flow_filelinking.yaml 0000644 0000000 0000000 00000000064 14545326525 013775 0 ustar root root - parameter: user_db
target: input_db/COCONUT.psv
input_db/ 0000755 0000000 0000000 00000000000 14545326525 011373 5 ustar root root input_db/COCONUT.psv 0000777 0000000 0000000 00000000000 14545326525 030577 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psv ustar root root job_dag.html 0000644 0000000 0000000 00000013220 14545340437 012036 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000001401 14545326525 013444 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: 9141a5cdabf842d39387e514e5305398
OMETAUSER: rsilva
adduct: '[M+H]+'
comp: '0'
create_time: 2024-01-03 10:55:23 PST-0800
description: Downstream from 7b134da60f0f4a80aec790d2a294aedd Feature Based Molecular
Networking
ion_mode: '1'
outdir: /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398
ppm: '15'
task: 9141a5cdabf842d39387e514e5305398
taskid: 7b134da60f0f4a80aec790d2a294aedd
user_db: /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/input_db/COCONUT.psv
workflow: FBMN-gnps2
workflow_version: SERVER:0.1.2;WORKFLOW:0.1
workflowname: chemwalker_nextflow_workflow
job_report.html 0000644 0000000 0000000 00013115551 14545340437 012634 0 ustar root root
[small_ramanujan] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[small_ramanujan]
Workflow execution completed successfully!
Run times
03-Jan-2024 18:55:39 - 03-Jan-2024 20:19:46
( duration: 1h 24m 7s )
1 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_parameters.yaml -w /data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398 -with-report /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/9141a5cdabf842d39387e514e5305398' -c /app/launchserver/nextflow.config
CPU-Hours
1.4
Launch directory
/data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398
Work directory
/data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
22c5c29e0ccaf7f23dd7b0d45f786d9f
Workflow session
63e9e6f0-8c6a-44e9-ac90-bb5a1e1cea05
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
Tasks
This table shows information about each task in the workflow. Use the search box on the right
to filter rows for specific values. Clicking headers will sort the table by that value and
scrolling side to side will reveal more columns.
(tasks table omitted because the dataset is too big)
job_timeline.html 0000644 0000000 0000000 00000753752 14545340437 013136 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
nextflow_stdout.log 0000644 0000000 0000000 00000001146 14545340440 013534 0 ustar root root N E X T F L O W ~ version 21.10.0
Launching `/app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf` [small_ramanujan] - revision: 22c5c29e0c
[- ] process > chemWalker -
[- ] process > chemWalker [ 0%] 0 of 1
[47/35b775] process > chemWalker (1) [ 0%] 0 of 1
executor > local (1)
[47/35b775] process > chemWalker (1) [ 0%] 0 of 1
executor > local (1)
[47/35b775] process > chemWalker (1) [100%] 1 of 1 ✔
executor > local (1)
[47/35b775] process > chemWalker (1) [100%] 1 of 1 ✔
Completed at: 03-Jan-2024 20:19:50
Duration : 1h 24m 10s
CPU hours : 1.4
Succeeded : 1
nf_cmd.sh 0000644 0000000 0000000 00000001162 14545326525 011351 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_parameters.yaml -w /data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398 -with-report /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_dag.html -with-weblog http://localhost:4000/nf_weblog/9141a5cdabf842d39387e514e5305398 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14545340433 011604 5 ustar root root nf_output/random_walk_output.graphml 0000644 0000000 0000000 00016674121 14545340433 017120 0 ustar root root
1.0,0.9181600181907263,0.8099714457913062,0.7552310281968692,0.7248487737378124,0.6911329651132461,0.6667532104658395,0.6530132984532674,0.6514324153329315,0.6514324153329315,0.6386393049940815,0.6345931546583644,0.5978472719491632,0.5973899818916713,0.5899511888035639,0.5730855631786668,0.5730855631786668,0.5512899053736041,0.5372836855313718,0.5261957304198467,0.5128642581247872,0.463617881522034,0.4632214877010669,0.4405466710820536,0.3550166053142226,0.3547055534298653,0.3292280667655222,0.3193745917593484,0.2976093604248581,0.2944738325190399,0.1764716960981396,0.0314259318325431,0.0223476089401677,0.0195880090985233,0.0
InChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3,InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3,InChI=1S/C20H21ClN2O2S/c1-26-12-19(24)22-9-13-8-15(11-22)18-7-6-17(20(25)23(18)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3,InChI=1S/C20H21ClN2O2S/c1-26-12-19(25)22-9-13-8-15(11-22)20-17(6-7-18(24)23(20)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3,InChI=1S/C21H16N4O2S/c1-15-9-11-16(12-10-15)19(26)20-24-25(17-6-3-2-4-7-17)21(28-20)23-22-14-18-8-5-13-27-18/h2-14H,1H3,InChI=1S/C20H18ClFN2O3/c21-15-10-14-13(9-20(26)27-19(14)11-18(15)25)12-23-5-7-24(8-6-23)17-4-2-1-3-16(17)22/h1-4,9-11,25H,5-8,12H2,InChI=1S/C20H18F2N2O2S/c1-2-27-17-7-8-24-18(17)19(25)23-16-6-3-11(9-14(16)20(24)26)13-5-4-12(21)10-15(13)22/h3-6,9-10,17-18H,2,7-8H2,1H3,(H,23,25),InChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3,InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21),InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21),InChI=1S/C20H18ClFN2O3/c21-17-10-16-13(9-20(26)27-19(16)11-18(17)25)12-23-5-7-24(8-6-23)15-3-1-14(22)2-4-15/h1-4,9-11,25H,5-8,12H2,InChI=1S/C17H16N4O7/c1-10-14(9-18)16(12-4-3-5-13(8-12)20(23)24)15(11(2)19-10)17(22)27-6-7-28-21(25)26/h3-5,8,16,19H,6-7H2,1-2H3,InChI=1S/C22H16N2O5/c1-24-14(7-8-23-24)13-9-19(27)28-18-11-16(26)21-15(25)10-17(29-22(21)20(13)18)12-5-3-2-4-6-12/h2-8,10-11,13,26H,9H2,1H3,InChI=1S/C19H20N2O5S/c1-26-14-7-5-13(6-8-14)16-10-17(22)19(23)18(16)21-27(24,25)15-4-2-3-12(9-15)11-20/h2-9,16-19,21-23H,10H2,1H3,InChI=1S/C20H15F3N2O3/c1-3-10-8-11-15(9-14(10)26)28-18(20(21,22)23)16(17(11)27)19-24-12-6-4-5-7-13(12)25(19)2/h4-9,26H,3H2,1-2H3,InChI=1S/C22H16N2O5/c1-24-10-13(9-23-24)14-7-18(26)29-17-8-16(25)20-21(27)15(11-28-22(20)19(14)17)12-5-3-2-4-6-12/h2-6,8-11,14,25H,7H2,1H3,InChI=1S/C22H16N2O5/c1-24-11-13(10-23-24)14-7-19(27)28-18-9-16(26)21-15(25)8-17(29-22(21)20(14)18)12-5-3-2-4-6-12/h2-6,8-11,14,26H,7H2,1H3,InChI=1S/C22H16N2O5/c1-27-17-8-9-18-19(11-17)28-13-20(21(18)25)29-16-6-4-14(5-7-16)22(26)24-15-3-2-10-23-12-15/h2-13H,1H3,(H,24,26),InChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3,InChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3,InChI=1S/C22H16N2O5/c25-17-10-16(28-13-21(27)24-15-6-8-23-9-7-15)11-20-22(17)18(26)12-19(29-20)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,23,24,27),InChI=1S/C22H16N2O5/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24/h4-10H,1-3H3,InChI=1S/C22H16N2O5/c1-12-11-16(25)19(26)20(29-12)18-17(13-7-3-2-4-8-13)23-21(24-18)14-9-5-6-10-15(14)22(27)28/h2-11,26H,1H3,(H,23,24)(H,27,28),InChI=1S/C22H16N2O5/c1-11(25)29-12-4-6-16-15(10-12)13-8-9-23-19-14-5-7-17(27-2)21(28-3)18(14)22(26)24(16)20(13)19/h4-10H,1-3H3,InChI=1S/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27),InChI=1S/C22H16N2O5/c25-17-6-5-15-21(28)18(9-13-3-1-7-23-11-13)29-22(15)20(17)16(10-19(26)27)14-4-2-8-24-12-14/h1-9,11-12,16,25H,10H2,(H,26,27),InChI=1S/C22H16N2O5/c25-17-9-16(28-13-21(27)24-15-7-4-8-23-12-15)10-20-22(17)18(26)11-19(29-20)14-5-2-1-3-6-14/h1-12,25H,13H2,(H,24,27),InChI=1S/C22H16N2O5/c25-16-10-15(28-13-21(27)24-20-8-4-5-9-23-20)11-19-22(16)17(26)12-18(29-19)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,23,24,27),InChI=1S/C21H16N4O2S/c26-19(22-16-10-4-1-5-11-16)23-20-24(17-12-6-2-7-13-17)21(27)25(28-20)18-14-8-3-9-15-18/h1-15H,(H,22,26),InChI=1S/C19H18ClFN4O2/c20-16-7-14(21)4-3-13(16)6-18-23-19(27-24-18)17-8-15(26)11-25(17)10-12-2-1-5-22-9-12/h1-5,7,9,15,17,26H,6,8,10-11H2,InChI=1S/C19H20N2O5S/c1-26-14-6-4-13(5-7-14)16-10-17(22)19(23)18(16)21-27(24,25)15-8-2-12(11-20)3-9-15/h2-9,16-19,21-23H,10H2,1H3,InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27),InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/p-2,InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-5,8,10-12,15-20H,1-3H2,(H,21,22)(H,23,24),InChI=1S/C16H20O11/c1-6(17)23-12-11(22)13(24-7(2)18)15(26-9(4)20)16(27-10(5)21)14(12)25-8(3)19/h12-16H,1-5H3
388.107751452,388.1050660840001,388.1012265920001,388.101226592,388.099396752,388.098998336,388.105705256,388.10929274,388.10929274,388.10929274,388.098998336,388.101898852,388.105921612,388.10929274,388.10347700000005,388.105921612,388.105921612,388.105921612,388.10929274,388.10929274,388.105921612,388.105921612,388.1059216119999,388.105921612,388.105921612,388.105921612,388.105921612,388.105921612,388.099396752,388.110231716,388.10929274,388.109109472,388.10165861982,388.1005614599999,388.10056146
CNP0436113,CNP0052217,CNP0043683,CNP0038602,CNP0105427,CNP0356906,CNP0022957,CNP0368853,CNP0288311,CNP0338382,CNP0078387,CNP0042971,CNP0160592,CNP0005245,CNP0043018,CNP0107502,CNP0285286,CNP0150732,CNP0134913,CNP0007763,CNP0349055,CNP0397078,CNP0415422,CNP0391806,CNP0232757,CNP0407116,CNP0409631,CNP0218353,CNP0024858,CNP0012204,CNP0085087,CNP0061915,CNP0150568,CNP0251080,CNP0302679
C21H21ClO5,C17H17ClN6O3,C20H21ClN2O2S,C20H21ClN2O2S,C21H16N4O2S,C20H18ClFN2O3,C20H18F2N2O2S,C19H20N2O5S,C19H20N2O5S,C19H20N2O5S,C20H18ClFN2O3,C17H16N4O7,C22H16N2O5,C19H20N2O5S,C20H15F3N2O3,C22H16N2O5,C22H16N2O5,C22H16N2O5,C19H20N2O5S,C19H20N2O5S,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C21H16N4O2S,C19H18ClFN4O2,C19H20N2O5S,C11H16N8O8,C16H20O11-2,C16H20O11,C16H20O11
nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoflavonoids,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC2=C(OC3=C1C(=C(Cl)C(O)=C3C)C)C(=CC(O)=C2C)C(C=CC)C,O=C(OC1C2=NC=CN=C2C(=O)N1C3=NC=C(Cl)C=C3)N4CCN(C)CC4,O=C1C(=CC=C2N1CC3CN(C(=O)CSC)CC2C3)C=4C=CC(Cl)=CC4,O=C1C=CC(C2=CC=C(Cl)C=C2)=C3N1CC4CN(C(=O)CSC)CC3C4,O=C(C1=NN(C(=NN=CC=2OC=CC2)S1)C=3C=CC=CC3)C4=CC=C(C=C4)C,O=C1OC=2C=C(O)C(Cl)=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3,O=C1C=2C=C(C=CC2NC(=O)C3N1CCC3SCC)C4=CC=C(F)C=C4F,O=C1N(C=2C=CC=CC2OC3CN(C1C3)S(=O)(=O)C4=CC=C(OC)C=C4)C,O=C1OC(C)CC12C(=O)OC(C3=CSC(=NC4=CC=CC(OC)=C4)N3)(C)C2,O=C1OC(C)CC12C(=O)OC(C3=CSC(=NC=4C=CC=CC4OC)N3)(C)C2,O=C1OC=2C=C(O)C(Cl)=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3,N#CC1=C(NC(=C(C(=O)OCCO[N+](=O)[O-])C1C=2C=CC=C(C2)[N+](=O)[O-])C)C,O=C1C=C(OC=2C1=C(O)C=C3OC(=O)CC(C4=CC=NN4C)C32)C=5C=CC=CC5,N#CC1=CC=CC(=C1)S(=O)(=O)NC2C(O)C(O)CC2C3=CC=C(OC)C=C3,O=C1C2=CC(=C(O)C=C2OC(=C1C3=NC=4C=CC=CC4N3C)C(F)(F)F)CC,O=C1OC2=CC(O)=C3C(=O)C(=COC3=C2C(C=4C=NN(C4)C)C1)C=5C=CC=CC5,O=C1C=C(OC=2C1=C(O)C=C3OC(=O)CC(C=4C=NN(C4)C)C32)C=5C=CC=CC5,O=C(NC=1C=NC=CC1)C2=CC=C(OC3=COC4=CC(OC)=CC=C4C3=O)C=C2,O=S(=O)(C1=CC=C(OC2COCCN(C3=NC=4C=CC=CC4O3)C2)C=C1)C,O=C1OCC2N1C3=CC=C(OC)C=C3CN(CC2)S(=O)(=O)C=4C=CC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC=3C=CN=CC3)C=C(O)C12)C=4C=CC=CC4,O=C(OC)C=1N=C2C=3C=CC(OC)=C(OC)C3C(=O)N4C=5C=CC=CC5C(C1)=C24,O=C(O)C=1C=CC=CC1C2=NC(C=3C=CC=CC3)=C(N2)C=4OC(=CC(=O)C4O)C,O=C(OC=1C=CC2=C(C1)C=3C=CN=C4C=5C=CC(OC)=C(OC)C5C(=O)N2C43)C,O=C1NC(=O)C2C3C=4C=CC=CC4C=CN3C(C(=O)C5=CC=C6OCOC6=C5)C12,O=C(O)CC(C=1C=NC=CC1)C=2C(O)=CC=C3C(=O)C(OC32)=CC=4C=NC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC=3C=NC=CC3)C=C(O)C12)C=4C=CC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC3=NC=CC=C3)C=C(O)C12)C=4C=CC=CC4,O=C(N=C1SN(C=2C=CC=CC2)C(=O)N1C=3C=CC=CC3)NC=4C=CC=CC4,FC1=CC=C(C(Cl)=C1)CC2=NOC(=N2)C3N(CC=4C=NC=CC4)CC(O)C3,N#CC1=CC=C(C=C1)S(=O)(=O)NC2C(O)C(O)CC2C3=CC=C(OC)C=C3,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC2C(=O)NC(=O)N2CO,O=C([O-])C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)[O-],O=C(O)C1=C2C(OC=C(C(=O)O)C2CC1)OC3OC(CO)C(O)C(O)C3O,O=C(OC1C(=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968
1.0,0.011674905715318555,0.011080532769705626,0.01074087765891777,0.010441197567627836,0.01039550244679327,0.010289950643448016,0.010024875828730686,0.010089476055733494,0.01009177775400628,0.010079509636380412,0.010037865655649817,0.009760836430673225,0.00984087170032335,0.009671792010664784,0.009621116580373847,0.00961243830435963,0.009426849834731077,0.009319138707159858,0.009364027150162796,0.00917401787019096,0.00893737624030353,0.008886811869853352,0.00871852127808161,0.008331475901214162,0.008259315200441361,0.008026016812462239,0.007955959795024482,0.007780387447973254,0.007897601708232822,0.007244707538740934,0.006095613639316744,0.006185666453966964,0.0062086332912028456,0.006213354311783385
1.0,0.9201331251505154,0.9012446970861124,0.8589273691241095,0.8405556272489056,0.7967274286687455,0.5607059825539277,0.5207914261217153,0.5098979888050014,0.4567120418175865,0.4254893440351013,0.4253744654182573,0.1840206638562849,0.1515559724856675,0.1498401097323516,0.1071234221692334,0.1070648289577762,0.1054759677218855,0.0627727136477627,0.0627727136477627
InChI=1S/C20H19ClN2O4/c1-12(22-11-13-4-3-5-15(21)10-13)19-17(20(24)25)18(23-27-19)14-6-8-16(26-2)9-7-14/h3-10,12,22H,11H2,1-2H3,(H,24,25),InChI=1S/C20H19ClN2O4/c1-26-17-6-7-18-14(10-17)11-22(9-8-16-12-27-20(25)23(16)18)19(24)13-2-4-15(21)5-3-13/h2-7,10,16H,8-9,11-12H2,1H3,InChI=1S/C20H19ClN2O4/c1-26-17-8-13-6-7-23(20(25)10-14(13)9-18(17)27-2)12-19(24)22-16-5-3-4-15(21)11-16/h3-9,11H,10,12H2,1-2H3,(H,22,24),InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2,InChI=1S/C20H19ClN2O4/c1-26-16-6-4-12(21)10-13(16)11-3-5-15-14(9-11)20(25)23-8-7-17(27-2)18(23)19(24)22-15/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,22,24),InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26),InChI=1S/C15H16F6N2O3/c1-3-13(14(16,17)18,15(19,20)21)23-12(25)22-10-7-5-9(6-8-10)11(24)26-4-2/h5-8H,3-4H2,1-2H3,(H2,22,23,25),InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26),InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3,InChI=1S/C20H19ClN2O4/c1-26-13-9-17-19(24)22-16-5-3-11(7-15(16)20(25)23(17)10-13)14-8-12(21)4-6-18(14)27-2/h3-8,13,17H,9-10H2,1-2H3,(H,22,24),InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24),InChI=1S/C20H22N2O2S2/c1-25-19(13-15-9-5-3-6-10-15)17(23)22-20(26-2,18(24)21-19)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,21,24)(H,22,23),InChI=1S/C15H14N8O5/c16-13-12-14(19-7-18-13)21(8-20-12)3-1-2-17-15(24)9-4-10(22(25)26)6-11(5-9)23(27)28/h4-8H,1-3H2,(H,17,24)(H2,16,18,19),InChI=1S/C15H14N8O5/c1-21-14-12(13(16)18-7-19-14)11(20-21)2-3-17-15(24)8-4-9(22(25)26)6-10(5-8)23(27)28/h4-7H,2-3H2,1H3,(H,17,24)(H2,16,18,19),InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27),InChI=1S/C13H22O13/c14-1-2(9-5(17)3(15)7(19)12(23)25-9)24-13-8(20)4(16)6(18)10(26-13)11(21)22/h2-10,12-20,23H,1H2,(H,21,22),InChI=1S/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22),InChI=1S/C19H18N2O7/c1-24-11-7-6-9-15(13(11)18(22)27-4)21-10-8-12(25-2)17(26-3)14(16(10)20-9)19(23)28-5/h6-8H,1-5H3,InChI=1S/C13H22O13/c14-1-3(16)5(17)7(19)6(18)4(2-15)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24),InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24)
386.103334768,386.103334768,386.103334768,386.103334768,386.103334768,386.103334768,386.106511692,386.1114009159999,386.108898816,386.103334768,386.1026478,386.112269944,386.1087155479999,386.1087155479999,386.1073781559999,386.1060407639999,386.109031566,386.111400916,386.106040764,386.106040764
CNP0015380,CNP0007762,CNP0389576,CNP0384643,CNP0159714,CNP0008038,CNP0201038,CNP0348967,CNP0295341,CNP0257062,CNP0009003,CNP0399936,CNP0131846,CNP0056842,CNP0201841,CNP0224048,CNP0311923,CNP0200931,CNP0113532,CNP0357429
C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C15H16F6N2O3,C19H18N2O7,C23H18N2O2S,C20H19ClN2O4,C18H15FN4O5,C20H22N2O2S2,C15H14N8O5,C15H14N8O5,C14H18N4O9,C13H22O13,C12H23N2O10P,C19H18N2O7,C13H22O13,C13H22O13
Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan
O=C(O)C=1C(=NOC1C(NCC=2C=CC=C(Cl)C2)C)C=3C=CC(OC)=CC3,O=C1OCC2N1C3=CC=C(OC)C=C3CN(C(=O)C4=CC=C(Cl)C=C4)CC2,O=C(NC=1C=CC=C(Cl)C1)CN2C=CC=3C=C(OC)C(OC)=CC3CC2=O,O=C1OC=2C(O)=C(O)C=CC2C(=C1)CN3CCN(C=4C=CC=C(Cl)C4)CC3,O=C1C=2C=C(C=CC2NC(=O)C3N1CCC3OC)C4=CC(Cl)=CC=C4OC,O=C(O)C(NC(=O)CCl)CC1=CNC=2C=C(OCC=3C=CC=CC3)C=CC21,O=C(OCC)C1=CC=C(C=C1)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F,O=C(O)C=1C=CC=C2N=C3C(=NC21)C=CC=C3OC4OC(C)C(O)C(O)C4O,O=C(C=1C=CC=CC1)CSC=2N=C(OC=3C=CC=4C=CC=CC4C3)C=C(N2)C,O=C1C=2C=C(C=CC2NC(=O)C3N1CC(OC)C3)C4=CC(Cl)=CC=C4OC,O=C(NCCC=1C=2C=C(F)C=CC2NC1C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],OC1=NC(SC)(C(O)=NC1(SC)CC=2C=CC=CC2)CC=3C=CC=CC3,O=C(NCCCN1C=NC=2C(=NC=NC21)N)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(NCCC1=NN(C=2N=CN=C(N)C21)C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCC1=NC=2C(=O)NC(=O)NC2N(C1=O)CC(O)C(O)C(O)CO,O=C(O)C1OC(OC(CO)C2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,O=C(O)C(N)CCCCNC1OC(COP(=O)(O)O)C(O)C(O)C1=O,O=C(OC)C1=C2N=C3C=C(OC)C(OC)=C(C(=O)OC)C3=NC2=CC=C1OC,O=CC(O)C(O)C(O)C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)CO,O=CC(O)C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(O)C(O)CO
978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978
1.0,0.024601403685860865,0.024307181433787788,0.024060262226380923,0.023558036989564695,0.023121029494230085,0.019432624301167354,0.019223036235687663,0.01895713620171808,0.018444120131033463,0.01772144614350359,0.017699692179073016,0.014471912771481748,0.014119673687129563,0.014003677588456434,0.013777194734809805,0.013271229197674489,0.013622175210628399,0.013126837069787558,0.013116480274482516
1.0,0.9667674330981434,0.952844212591928,0.9491078176531156,0.9199669915395638,0.9006053486667641,0.8755285836709611,0.8720320490152331,0.8700001358076576,0.8644821591937126,0.8190414654523079,0.6510322069313308,0.6333773059240024,0.6204176289423997
InChI=1S/C26H42O2/c1-3-5-6-7-8-9-11-15-23(4-2)18-14-19-25(22-26(27)28)21-20-24-16-12-10-13-17-24/h9-13,16-17,23,25H,3-8,14-15,18-22H2,1-2H3,(H,27,28),InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h6-7,15-18,20-24,27-28H,8-14H2,1-5H3,InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-24-22(11-13-26(20,21)5)25(4)12-10-19(27)14-18(25)15-23(24)28/h6-7,15-17,19-24,27-28H,8-14H2,1-5H3,InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3,InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3,InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3,InChI=1S/C21H42N2O4/c1-3-22-16-21(27,15-20(25)26)14-10-8-6-4-5-7-9-11-18-12-13-19(24)17(2)23-18/h17-19,22-24,27H,3-16H2,1-2H3,(H,25,26),InChI=1S/C26H42O2/c1-17(10-15-27)18-8-11-24(5)20-7-6-19-22(2,3)21(28)9-12-25(19)16-26(20,25)14-13-23(18,24)4/h17-20,27H,6-16H2,1-5H3,InChI=1S/C26H42O2/c1-18-15-26(13-10-19(16-26)7-6-14-27)23-25(3,28-23)12-11-22-21(18)17-24(22,2)20-8-4-5-9-20/h19-23,27H,1,4-17H2,2-3H3,InChI=1S/C26H42O2/c1-18-14-26(12-11-25(17-26)10-7-19(15-25)6-5-13-27)22-24(4,28-22)9-8-21-20(18)16-23(21,2)3/h19-22,27H,1,5-17H2,2-4H3,InChI=1S/C26H42O2/c1-17(6-5-15-27)18-7-8-19-20-9-10-21-23(2,3)22(28)11-12-26(21)16-25(20,26)14-13-24(18,19)4/h15,17-22,28H,5-14,16H2,1-4H3,InChI=1S/C26H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3,InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,InChI=1S/C26H42O2/c1-20(2)11-10-14-21(3)12-8-9-13-22(4)15-17-24-23(5)16-18-25(28-19-27)26(24,6)7/h11-13,19,24-25H,5,8-10,14-18H2,1-4,6-7H3
386.318480584,386.318480584,386.318480584,386.318480584,386.318480584,386.318480584,386.314457824,386.318480584,386.318480584,386.318480584,386.318480584,386.318480584,386.318480584,386.318480584
CNP0087873,CNP0320564,CNP0434724,CNP0320397,CNP0218381,CNP0383085,CNP0008623,CNP0193557,CNP0325278,CNP0121774,CNP0236106,CNP0435973,CNP0003157,CNP0075076
C26H42O2,C26H42O2,C26H42O2,C26H42O2,C26H42O2,C26H42O2,C21H42N2O4,C26H42O2,C26H42O2,C26H42O2,C26H42O2,C26H42O2,C26H42O2,C26H42O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CC(CCC=1C=CC=CC1)CCCC(CC=CCCCCCC)CC,OC1C=C2C3CCC(C(C=CC(C)C)C)C3(C)CCC2C4(C)CCC(O)CC14,OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C=CC(C)C)C,OCC#CC#CC(O)C=CCCCCCCCC=CCCCCCCC(C)C,OCC#CC#CC(O)CCCCCCCCCC#CCCCCCCC(C)C,O=C(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,O=C(O)CC(O)(CNCC)CCCCCCCCCC1NC(C)C(O)CC1,O=C1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(C)CCO,OCCCC1CCC2(CC(=C)C3CC(C)(C4CCCC4)C3CCC5(OC52)C)C1,OCCCC1CCC2(CCC3(CC(=C)C4CC(C)(C)C4CCC5(OC53)C)C2)C1,O=CCCC(C)C1CCC2C3CCC4C(C)(C)C(O)CCC54CC35CCC12C,O=C(OCC)CCCCCCCC=CCC=CCC=CCC=CCC=CCC,O=C(C=1C=CC=CC1)CC(=O)CCCCCCCCCCCCCCCCC,O=COC1CCC(=C)C(CCC(=CCCC=C(C)CCC=C(C)C)C)C1(C)C
986,986,986,986,986,986,986,986,986,986,986,986,986,986
1.0,0.009311809495726592,0.00924035378909224,0.009227485757572184,0.009062440682663214,0.00898136255697538,0.008853767272835513,0.008813662951900236,0.008818091177215135,0.008790094710675942,0.008544806444675904,0.007726929158995192,0.007729052996959304,0.007566352556238525
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CNP0402789,CNP0045283,CNP0224175,CNP0210976,CNP0289268,CNP0131397,CNP0289868,CNP0364134,CNP0322981,CNP0306518,CNP0028788,CNP0079771,CNP0409654,CNP0423431,CNP0246510,CNP0410093,CNP0321820,CNP0321655,CNP0401784,CNP0401841,CNP0413281,CNP0032132,CNP0405490,CNP0406464,CNP0154489,CNP0337541,CNP0355450,CNP0376982,CNP0030477,CNP0121290,CNP0042472,CNP0371829,CNP0189373,CNP0085774,CNP0200269,CNP0402678,CNP0384149,CNP0334501,CNP0141620,CNP0392991,CNP0225352,CNP0153176,CNP0309676,CNP0235535,CNP0288621,CNP0356553,CNP0292870,CNP0287446,CNP0177893,CNP0239418,CNP0257306,CNP0117207,CNP0173887,CNP0244721,CNP0127758,CNP0168954,CNP0146943
C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C21H26N6O7S,C26H26N4O5S,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C23H30N4O5S2,C28H26O9,C27H26N2O8,C21H30O14,C28H27ClN2O5,C21H30O14,C29H22N4O5,C27H27N2O6P,C21H30O14,C28H28NO6S-,C27H26N2O8,C28H26O9,C28H28NO6S-,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C27H26N2O8,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C22H28Cl2N8O2,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14
nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoindoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan
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671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671,671
1.0,0.006813416622504139,0.006457670737135417,0.006331411448103489,0.00631881087142417,0.006282205443115146,0.006283768296120714,0.006224244771035723,0.006212719317024132,0.0061674773484301105,0.006189131843450172,0.006127605195648017,0.006161604355651498,0.006048256990511138,0.006045983705390264,0.0060307297097645365,0.005942836246782264,0.005976959245773061,0.005977667730598054,0.005977138877530965,0.005935406898809756,0.005888524135137748,0.0059365199220364675,0.005850000021440186,0.005871232300976217,0.005774783213780135,0.0057387337298423135,0.0057830574788808875,0.0057269364961253025,0.005654605986069103,0.005554017455094171,0.005574211760116488,0.00541207309050319,0.005377360958325412,0.005356384130469786,0.005356202260223362,0.005141730517107319,0.005024711860000182,0.004984741098773933,0.004987463590451657,0.004938793295835829,0.00475959758155028,0.004765257176888554,0.004736300607602109,0.004749958335416522,0.004730176318546329,0.004653288915927742,0.00456771257709925,0.004511145977633585,0.0039110998251499765,0.003978046870054129,0.003982644642803493,0.004036937785291473,0.004036819617130053,0.003865242742400176,0.003865242742400176,0.0037993811247312935
1.0,0.8038756621206944,0.7910974036747903,0.6771600505627527,0.6383549227785956,0.6068133373542062,0.385674630615462,0.2729223998355969,0.2162708767383233
InChI=1S/C18H15ClO2S/c1-4-6-7-8-16-11-12-17(22-16)10-9-15(19)13-21-18(20)14(3)5-2/h5,11-12,15H,13H2,1-3H3,InChI=1S/C18H15ClO2S/c1-3-11-8-13-17(9-16(11)20-2)21-10-14(18(13)22)12-6-4-5-7-15(12)19/h4-10H,3H2,1-2H3,InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1,InChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19),InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2,InChI=1S/C14H19BrO4/c1-12(2)10(15)8(17)5-13(6-18-13)14(12)4-3-7(16)9-11(14)19-9/h8-11,17H,3-6H2,1-2H3,InChI=1S/C11H8F6N2O3/c1-9(10(12,13)14,11(15,16)17)8(20)18-6-3-2-4-7(5-6)19(21)22/h2-5H,1H3,(H,18,20),InChI=1S/C14H19IO/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h11,13,16H,1-3,5,7,9,12,14H2,InChI=1S/C15H10N2O7/c18-6-1-2-7-10(5-6)24-15(23)11(12(7)19)17-13(20)8-3-4-9(16-8)14(21)22/h1-5,16,18-19H,(H,17,20)(H,21,22)
330.04812840000005,330.0481284,330.04416706391,330.04800858000004,330.04073451200003,330.04667118800006,330.04391143600003,330.048063228,330.04880066
CNP0249037,CNP0033020,CNP0032241,CNP0282926,CNP0014266,CNP0432032,CNP0156466,CNP0434691,CNP0156175
C18H15ClO2S,C18H15ClO2S,C16H12NO5S-,C15H15BrN4,C16H11ClN2O4,C14H19BrO4,C11H8F6N2O3,C14H19IO,C15H10N2O7
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(Cl)C#CC=1SC(C#CC#CC)=CC1)C(=CC)C,S=C1C(=COC=2C=C(OC)C(=CC21)CC)C=3C=CC=CC3Cl,O=C([O-])C=1OC2=CC(O)=C(C=C2C(=O)C1C3=NC(=CS3)C)CC,BrC=1C=CC2=C(C1)NC3=C2CCNC3CC=4N=CNC4,N#CC1=C(OC=2C(=O)C=C(OC2C1C=3C=CC=C(Cl)C3)CO)N,O=C1CCC2(C3OC13)C4(OC4)CC(O)C(Br)C2(C)C,O=C(NC1=CC=CC(=C1)[N+](=O)[O-])C(C)(C(F)(F)F)C(F)(F)F,IC=CCCCCCCC#CC#CCCO,O=C(O)C1=CC=C(N1)C(=O)NC=2C(=O)OC=3C=C(O)C=CC3C2O
684,684,684,684,684,684,684,684,684
1.0,0.014787818512866806,0.014564228611409793,0.013029394909527097,0.013094379882774967,0.012364562633038525,0.010351242207898041,0.009338586595143833,0.009301443784996965
1.0,0.9560405967254576,0.9061062424190236,0.8936898749806913,0.8720237954752702,0.8657238150765333,0.8657238150765333,0.8083178733288799,0.8083178733288799,0.8036624050143677,0.7977986026040276,0.7904852636372672,0.7645762313863489,0.7642620517265711,0.7623762959111091,0.7511255789770169,0.7507685179940845,0.7425720671411056,0.7057164042830206,0.6962884870316834,0.6962884870316834,0.6906697875427422,0.6801982630212218,0.6231445052104868,0.6231445052104868,0.6231445052104868,0.6205380167722415,0.6204740507226734,0.6036020989005622,0.5758928187983168,0.5669830938487137,0.5476450098685157,0.5442015678214488,0.5244916379670375,0.5200128066366074,0.5200128066366074,0.5190368104720399,0.4764095102243488,0.409935735629869,0.392427272022934,0.3500368048348989,0.2920675290408066,0.2906035643023179,0.2906035643023179,0.2906035643023179,0.2866441222932467,0.2866441222932467,0.2825822881107734,0.2773755270378822,0.2773755270378822,0.2729376714945128,0.2486906905577574,0.2310536572646218,0.2310536572646218,0.2143178556836205,0.2114424484492356,0.2019573630465534,0.1812858792105682,0.1812858792105682,0.1003838234401878
InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3,InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,InChI=1S/C13H18O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,InChI=1S/C13H18O2/c1-10(2)8-13(15)7-6-11-4-3-5-12(14)9-11/h3,5-6,8,13,15H,4,7,9H2,1-2H3,InChI=1S/C13H18O2/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h3-7,14H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,14H,2-5,10H2,1H3,InChI=1S/C13H18O2/c1-13(2)11(7-8-12(13)15)9-3-5-10(14)6-4-9/h3-6,11-12,14-15H,7-8H2,1-2H3,InChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14/h4-7,10-15H,3H2,1-2H3,InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,InChI=1S/C13H18O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-5,8-9,14H,6-7H2,1-3H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-4-7-11-8-9-12(14-5-2)13(10-11)15-6-3/h4,8-10H,1,5-7H2,2-3H3,InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3,InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3,InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3,InChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3,InChI=1S/C13H18O2/c1-9-3-2-4-11(13(14)15)8-12-7-10(12)6-5-9/h3,8,10,12H,2,4-7H2,1H3,(H,14,15),InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3,InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h7,10-12H,2-6H2,1H3,(H,14,15),InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3,InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,InChI=1S/C13H18O2/c1-2-15-13-9-7-12(8-10-13)6-4-3-5-11-14/h7-11H,2-6H2,1H3,InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3,InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3,InChI=1S/C13H18O2/c1-2-12(14)10-13(15)9-8-11-6-4-3-5-7-11/h3-7,13,15H,2,8-10H2,1H3,InChI=1S/C13H18O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-15H,1H2,2H3,InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3,InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,InChI=1S/C13H18O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-10H,1-8H2,InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3,InChI=1S/C13H18O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-8,12H,1,5-6H2,2-4H3,InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3,InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3,InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3,InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3,InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3,InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3
206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.126657056,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816,206.130679816
CNP0324298,CNP0162009,CNP0148060,CNP0030686,CNP0164013,CNP0290286,CNP0297892,CNP0179724,CNP0279445,CNP0140358,CNP0069139,CNP0164853,CNP0175096,CNP0321877,CNP0158779,CNP0301898,CNP0081615,CNP0353646,CNP0343680,CNP0128479,CNP0159130,CNP0187763,CNP0002913,CNP0003032,CNP0079910,CNP0350208,CNP0157425,CNP0185938,CNP0277896,CNP0367959,CNP0002894,CNP0182478,CNP0217855,CNP0262986,CNP0003068,CNP0003069,CNP0042257,CNP0391270,CNP0272798,CNP0436817,CNP0175627,CNP0400535,CNP0003386,CNP0077158,CNP0109580,CNP0077085,CNP0308093,CNP0139387,CNP0003021,CNP0208072,CNP0199576,CNP0386563,CNP0109794,CNP0207339,CNP0324561,CNP0392508,CNP0386492,CNP0310932,CNP0315175,CNP0307216
C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C8H18N2O4,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2
nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxolanes,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(CC(C)C)C(O)CC=1C=CC=CC1,O(CC)C(OCC)C=CC=1C=CC=CC1,O=C(OCC)C(CC=1C=CC=CC1)CC,O=C(OCC)C(C1=CC=C(C=C1)C)CC,O=C1C=CCC(=CCC(O)C=C(C)C)C1,OCCC1=CC=C(OCC(=CC)C)C=C1,OCCC1=CC=C(OCC=C(C)C)C=C1,O=C(OCCCCC)CC=1C=CC=CC1,O=C(OCCC(C)C)CC=1C=CC=CC1,O=C(C1=CC=C(C=C1)CO)CCCCC,OC1=CC=C(C=C1)C2CCC(O)C2(C)C,OC(C=CC#CC=CC=CCC)C(O)C,O1C(OC(C=2C=CC=CC2)(C)CC1C)C,OC(C1=CC=C2OC(C)(C)CCC2=C1)C,O=C1C=C(C(=C=CC(O)C)C(C)(C)C1)C,O=C(C#CC1=C(C)CC(O)CC1(C)C)C,O(C1=CC=C(C=C1OCC)CC=C)CC,OC=1C=C(C(O)=C(C1C)C)CC=C(C)C,OC1C(O)C(NC)C(O)C(NC)C1O,O=C1OC(=CC=C1CC(C)C)C(=CC)C,O=C1OC(=CC=C1CCCC)C(=CC)C,O=C(O)C1=CC2CC2CCC(=CCC1)C,O=C(OC)CC1=CC=C(C=C1)C(C)(C)C,O=C(OCCC=1C=CC=CC1)CCCC,O=C(OCCC=1C=CC=CC1)C(C)CC,O=C(OCCC=1C=CC=CC1)CC(C)C,O=C(O)C1CCC(=C)C2CCC(=CC12)C,O=C(OCC=1C=CC=CC1)CCCCC,O=C(C=C(O)C=CC=CC=CC(C)C)C,O=C(C=CC)C1=C(C(O)=CCC1(C)C)C,O=C(OC(C)CC=1C=CC=CC1)CCC,O=CCCCCC1=CC=C(OCC)C=C1,O=C(OCCCCCC)C=1C=CC=CC1,OC1C(OCC1C=CC=CC)C=CC=C,O=C(OCC(C=1C=CC=CC1)C)C(C)C,O=C(OCC(C=1C=CC=CC1)C)CCC,O=C(OC(C=1C=CC=CC1)CC)CCC,O=C(OC(C=1C=CC=CC1)(C)C)C(C)C,O=C(CC)CC(O)CCC=1C=CC=CC1,OC(C=CC=CC=C)C(O)C=CC=CC,O=C(OCCCC=1C=CC=CC1)C(C)C,O=C(C1=CC2(C)C(C(=O)CCC2C1)C)C,O=C(C=CC)C1=C(C)CC(=O)CC1(C)C,O=C(C=CC)C1=C(C(=O)CCC1(C)C)C,O=C(C=CC1=C(C(=O)CCC1(C)C)C)C,O=C1C=C(C)C(C(=O)C=CC)C(C)(C)C1,O=C(C=CC1C(=CC(=O)CC1(C)C)C)C,O=C1C=C(C(=CCC(=O)C)C(C)(C)C1)C,O=C1C=C(C)C2(OC(=CC2)C)C(C)(C)C1,O=C1C=C(C)C2(OC(C=C2)C)C(C)(C)C1,O=C(OC(C)(C)CCC=1C=CC=CC1)C,O=C1C2CCCC1C34OC4(CCCC3)C2,O1C(=CC=C1C2(OC(C(=C)C)CC2)C)C,O1C=C(C=C1C)C2(OC(C(=C)C)CC2)C,O=C(C=CCC(C=1OC(=CC1)C)(C)C)C,O=C(C=CC12OC2(C=CCC1(C)C)C)C,O=C(OC1CC2CC1C3CC=CC23)CC,O=C1OC2C(=C)CCC3C(C)CCC1C23,O=C1OC2C(=CCC3C(C)CCC1C23)C,O=CC1=CC2(C)C(C)CCCC2CC1=O
858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858
1.0,0.9689838048444954,0.9479843193920338,0.9418931866232366,0.909954651136078,0.9326487179620796,0.9332798618039752,0.8875732883945264,0.8879512361150205,0.8973414444676956,0.8881883596644409,0.8552206229308635,0.8624787153759746,0.8814619323084707,0.8427108134226762,0.8334296310430414,0.8628623469203943,0.8614146451662071,0.8030684837960208,0.8180257434956636,0.8173806030480868,0.8039261694046236,0.8138160329684032,0.7843114000748235,0.7844669811619641,0.7844669811619641,0.7628015669430829,0.7805823604522112,0.750712525996355,0.7433656174294861,0.7585044854019436,0.7581130163992181,0.744592219841574,0.7060877800468244,0.7252180519780599,0.7253964044187894,0.735277870008193,0.7077010297463866,0.6636156138078991,0.6291438781635746,0.6297784183281266,0.5735252172614744,0.5740154596958471,0.5745998709098046,0.576027378281256,0.5715434672572576,0.5723117402745508,0.5719186261972085,0.5677532062282781,0.5687872962451537,0.5871081609104697,0.5473917233806421,0.5512292155181684,0.5497989960955312,0.5379188734523095,0.5310212008953893,0.5239025841534697,0.5127278487187233,0.5141207897273999,0.4661701645663655
1.0,0.9761709039358232,0.6269504616469233
InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)
206.00949580791,206.012601616,206.009257954
CNP0313937,CNP0229735,CNP0104356
C9H4NO5-,C6H8Cl2N4,C5H7N2O5P
nan,Triazines,nan
O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O
1188,1188,1188
1.0,0.9763302806469661,0.7753558594831755
1.0,0.846150930895025,0.4086493423173716
InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)
206.00949580791,206.012601616,206.009257954
CNP0313937,CNP0229735,CNP0104356
C9H4NO5-,C6H8Cl2N4,C5H7N2O5P
nan,Triazines,nan
O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O
961,961,961
1.0,0.8696077092729558,0.6121423534205187
1.0,0.917977561804463,0.9159222161289472,0.890003136191607,0.8854504540425588,0.8578793295837487,0.820577033805388,0.7561042444274485,0.7485772439750837,0.7456489473223424,0.7387819030836802,0.7124915271829823,0.7117377591317706,0.6991145040302089,0.6944852190230315,0.6944852190230315,0.693996532811757,0.692424025764457,0.6911787155655713,0.6906127025057941,0.6846568889468536,0.680561479037326,0.6782587823344054,0.6723162061871468,0.6720728170512031,0.6596363864549596,0.6549777352068243,0.6512704532331928,0.650615730038822,0.6472646288896297,0.6470562322678806,0.6434576267902358,0.6412943117355276,0.6397205174732963,0.6367552164613762,0.633944146850681,0.6290229760195121,0.6266083177124397,0.6192541487235085,0.6119746503477363,0.5951586228469098,0.5813856000767271,0.5812793220592773,0.5765068755726559,0.5754668711644622,0.5670199956638393,0.559152348284637,0.5539575725903144,0.5536503918143998,0.5447243290363104,0.5323783476377295,0.5238577654298816,0.4843694489770856,0.4819447322480465,0.4704154471967547,0.4579075724613388,0.425445552717171,0.3862253136065856,0.3659925581516547
InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3,InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3,InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14),InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3,InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2,InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3,InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3,InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3,InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3,InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3,InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3,InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3,InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2,InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15),InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3,InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3,InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3,InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3,InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14),InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15),InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15),InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3,InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3,InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15),InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3
204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244
CNP0251700,CNP0286459,CNP0051082,CNP0212523,CNP0277142,CNP0104736,CNP0252443,CNP0204712,CNP0270953,CNP0396412,CNP0091210,CNP0366696,CNP0104795,CNP0141230,CNP0111291,CNP0264121,CNP0290315,CNP0344251,CNP0155325,CNP0036401,CNP0297169,CNP0407292,CNP0223210,CNP0230609,CNP0198875,CNP0112877,CNP0200814,CNP0388141,CNP0175046,CNP0281488,CNP0173524,CNP0366014,CNP0367597,CNP0114163,CNP0398471,CNP0063284,CNP0333045,CNP0302808,CNP0235748,CNP0195673,CNP0211793,CNP0290174,CNP0204663,CNP0278410,CNP0251480,CNP0288951,CNP0256349,CNP0185451,CNP0434289,CNP0255075,CNP0291328,CNP0313897,CNP0159323,CNP0250085,CNP0261790,CNP0127838,CNP0351460,CNP0306128,CNP0197783
C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3
Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,Benzofurans
O=C(OC)CCC(O)C=C=CC#CC#C,O=C1OC(C(=O)C)(C)CC=2C=CC=CC12,O=C(O)CC(=CC=1C=CC=CC1)C(=O)C,O=C1OC(C(=O)C)CC1C=2C=CC=CC2,O=C1OC(=CC(O)CC)C=2C=CC=CC12,O=C(O)C1=CC=2C=CC=CC2C(OC)C1,O=C(O)CCC(O)C=C=CC#CC#CC,O=CC1=CC=C2OC(C(=C)C)C(O)C2=C1,O=CC1=CC=C2OC(C)(C)CC(=O)C2=C1,O=C1OC=2C=C(OCC)C=CC2C(=C1)C,O=C1OCC=C1CCC=2C=CC=C(O)C2,OC1=CC=CC=2C=CC3(OCC12)OC3C,O=C(OCC1=COC=2C=C(C=CC21)C)C,O=C1C=C2C=CC(=O)C(C)C2(C=C1O)C,O=C1OC(=CCCC)C=2C=CC=C(O)C12,O=C1OC(=CCCC)C=2C(O)=CC=CC12,O=C1OC2=CC=CC(=C2C(OC)=C1C)C,O=C1OC=2C=C(C=CC2C(OCC)=C1)C,O=C1OC=2C=CC(=CC2C(OCC)=C1)C,O=C1OC=2C=CC(=CC2C(OC)=C1C)C,O=C1OC(=CCCC)C2=CC(O)=CC=C12,O=C1OC=2C=C(OCCC)C=CC2C=C1,O=CC1=CC=C2C1=COC=C2COCC,OC1=CC=CC=2C=CC3OC(OC3C)C12,O=C1OC=2C=C(O)C(=CC2C(=C1)C)CC,OC1=CC=C(O)C(=C1C#CC(=C)C)CO,O=C1C2=CC=3OCCOC3C=C2CCC1,O=C(O)CC=CCC#CC#CC(O)C=C,O=C1OC=2C=C(O)C=CC2C(=C1)CCC,O1C2=CC=3OC(C=CC3C=C2OC1)(C)C,O=CC=1C=C(C=C2C1C(=O)CC2OC)C,O=C1OC2=C(C=CC(O)=C2C)C(=C1C)C,O=C1C=C(OC(C2=CC=C(O)C=C2)C1)C,O=C(OCC=CC#CC#CC=CCO)C,O=C1OC=2C=C(OC)C=CC2C(=C1C)C,O=C1OC=2C=CC(OCC)=CC2C(=C1)C,OC=1C=CC2=CC(=CC(O)=C2C1OC)C,O=C1C(OC=2C1=CC=C(O)C2C)=C(C)C,O=C(O)C1=CC=C2OC(C(=C)C)CC2=C1,O=C1C=C(OC2=CC(OC)=CC(=C12)C)C,O=C(O)C=1C=CC=C2OC(C=CC21)(C)C,O=CC=1C=CC=2OC(C=CC2C1)(C)CO,OC=1C=CC=2C=CC=C(OC)C2C1OC,O=C(O)CC1=COC2=CC(=CC(=C21)C)C,O=CC=1C(O)=CC(O)=CC1C=CC=CC,O=C1OC2=CC=C(OC)C=C2C1=C(C)C,O=C(O)C=CC1=CC=C(O)C(=C1)CC=C,O=C(O)C=1C=C(C=C2C(=O)C(C)CC12)C,O=C1C2=CC=C(OC)C=C2OC(=C1C)C,O=C(OC)C=CC=CC1=CC=C(O)C=C1,O=C(O)C=1C=CC=2OC(C=CC2C1)(C)C,O=CC=1C=CC=2OC(=CC2C1)C(O)(C)C,O=C(C=C(O)C=CC1=CC=C(O)C=C1)C,O=C(C=CC1=CC=C(O)C=C1)CC(=O)C,OC1=CC=C(OC)C=2C=CC=C(OC)C12,O1C=CC=2C1=CC(OC)=C(C=C)C2OC,O=C(O)C=CC=CC=1C=CC=CC1CO,OC1=CC=C(OC)C=2C(OC)=CC=CC12,OCC=CC=1C=C(OC)C=2OC=CC2C1
1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029,1029
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1.0,0.9198301626167964,0.864085405513465,0.8100896476189333,0.7215766036371728,0.6990015683304935,0.697278132551015,0.6652219252712308,0.6598875809609458,0.6453317005634951,0.638026605423625,0.6105344398048907,0.6094926591870669,0.608174433477285,0.6066879829031975,0.60561091059464,0.5842192733531724,0.5751654317977547,0.5690730799018439,0.5572048538560707,0.5523390751533065,0.5463449175041567,0.5358491525437676,0.5356182172338229,0.5169714307469635,0.5167922836946888,0.5025906523880763,0.4861663760730751,0.4857855182630031,0.4795557193380911,0.4719459014815801,0.4599022231864617,0.4573579095840578,0.4490900834569833,0.4476738499594451,0.4462425355053109,0.413996275049301,0.408406530056819,0.396963263927824,0.3909501538949623,0.3895539397863542,0.3851235733630419,0.377077009584933,0.3641902800503754,0.353755579303689,0.3477178954034628,0.3436257049985446,0.3336271587675705,0.3234403841378941,0.3234222085686128,0.3234222085686128,0.3234222085686128,0.3218970809146367,0.3198894020495726,0.3197462336351342,0.3170139311888105,0.3118129459852075,0.3023752802195963,0.1572215813198096
InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3,InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3,InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14),InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3,InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3,InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3,InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3,InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3,InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3,InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2,InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3,InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3,InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15),InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2,InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3,InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3,InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3,InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3,InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3,InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3,InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15),InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3,InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15),InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)
204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244
CNP0251700,CNP0277142,CNP0286459,CNP0252443,CNP0104736,CNP0212523,CNP0111291,CNP0366696,CNP0264121,CNP0230609,CNP0407292,CNP0290315,CNP0344251,CNP0155325,CNP0175046,CNP0036401,CNP0141230,CNP0281488,CNP0270953,CNP0204712,CNP0051082,CNP0297169,CNP0223210,CNP0204663,CNP0104795,CNP0200814,CNP0333045,CNP0173524,CNP0290174,CNP0185451,CNP0195673,CNP0396412,CNP0091210,CNP0367597,CNP0211793,CNP0198875,CNP0127838,CNP0302808,CNP0235748,CNP0291328,CNP0313897,CNP0112877,CNP0063284,CNP0306128,CNP0366014,CNP0398471,CNP0261790,CNP0197783,CNP0434289,CNP0159323,CNP0250085,CNP0255075,CNP0288951,CNP0278410,CNP0388141,CNP0251480,CNP0114163,CNP0256349,CNP0351460
C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3
Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)CCC(O)C=C=CC#CC#C,O=C1OC(=CC(O)CC)C=2C=CC=CC12,O=C1OC(C(=O)C)(C)CC=2C=CC=CC12,O=C(O)CCC(O)C=C=CC#CC#CC,O=C(O)C1=CC=2C=CC=CC2C(OC)C1,O=C1OC(C(=O)C)CC1C=2C=CC=CC2,O=C1OC(=CCCC)C=2C=CC=C(O)C12,OC1=CC=CC=2C=CC3(OCC12)OC3C,O=C1OC(=CCCC)C=2C(O)=CC=CC12,OC1=CC=CC=2C=CC3OC(OC3C)C12,O=C1OC=2C=C(OCCC)C=CC2C=C1,O=C1OC2=CC=CC(=C2C(OC)=C1C)C,O=C1OC=2C=C(C=CC2C(OCC)=C1)C,O=C1OC=2C=CC(=CC2C(OCC)=C1)C,O=C1OC=2C=C(O)C=CC2C(=C1)CCC,O=C1OC=2C=CC(=CC2C(OC)=C1C)C,O=C1C=C2C=CC(=O)C(C)C2(C=C1O)C,O1C2=CC=3OC(C=CC3C=C2OC1)(C)C,O=CC1=CC=C2OC(C)(C)CC(=O)C2=C1,O=CC1=CC=C2OC(C(=C)C)C(O)C2=C1,O=C(O)CC(=CC=1C=CC=CC1)C(=O)C,O=C1OC(=CCCC)C2=CC(O)=CC=C12,O=CC1=CC=C2C1=COC=C2COCC,OC=1C=CC=2C=CC=C(OC)C2C1OC,O=C(OCC1=COC=2C=C(C=CC21)C)C,O=C1C2=CC=3OCCOC3C=C2CCC1,OC=1C=CC2=CC(=CC(O)=C2C1OC)C,O=CC=1C=C(C=C2C1C(=O)CC2OC)C,O=CC=1C=CC=2OC(C=CC2C1)(C)CO,O=C(O)C=1C=C(C=C2C(=O)C(C)CC12)C,O=C1C=C(OC2=CC(OC)=CC(=C12)C)C,O=C1OC=2C=C(OCC)C=CC2C(=C1)C,O=C1OCC=C1CCC=2C=CC=C(O)C2,O=C1C=C(OC(C2=CC=C(O)C=C2)C1)C,O=C(O)C=1C=CC=C2OC(C=CC21)(C)C,O=C1OC=2C=C(O)C(=CC2C(=C1)C)CC,O1C=CC=2C1=CC(OC)=C(C=C)C2OC,O=C1C(OC=2C1=CC=C(O)C2C)=C(C)C,O=C(O)C1=CC=C2OC(C(=C)C)CC2=C1,O=C(O)C=1C=CC=2OC(C=CC2C1)(C)C,O=CC=1C=CC=2OC(=CC2C1)C(O)(C)C,OC1=CC=C(O)C(=C1C#CC(=C)C)CO,O=C1OC=2C=CC(OCC)=CC2C(=C1)C,OC1=CC=C(OC)C=2C(OC)=CC=CC12,O=C1OC2=C(C=CC(O)=C2C)C(=C1C)C,O=C1OC=2C=C(OC)C=CC2C(=C1C)C,OC1=CC=C(OC)C=2C=CC=C(OC)C12,OCC=CC=1C=C(OC)C=2OC=CC2C1,O=C1C2=CC=C(OC)C=C2OC(=C1C)C,O=C(C=C(O)C=CC1=CC=C(O)C=C1)C,O=C(C=CC1=CC=C(O)C=C1)CC(=O)C,O=C(OC)C=CC=CC1=CC=C(O)C=C1,O=C1OC2=CC=C(OC)C=C2C1=C(C)C,O=C(O)CC1=COC2=CC(=CC(=C21)C)C,O=C(O)CC=CCC#CC#CC(O)C=C,O=CC=1C(O)=CC(O)=CC1C=CC=CC,O=C(OCC=CC#CC#CC=CCO)C,O=C(O)C=CC1=CC=C(O)C(=C1)CC=C,O=C(O)C=CC=CC=1C=CC=CC1CO
1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050
1.0,0.9999849747625993,0.9857335577639001,0.9766414235878371,0.9691173947671752,0.9654205613552304,0.9758794594405373,0.9655374644657666,0.9712180617316767,0.9630085842494681,0.9743163746906797,0.9806334417322976,0.9811937230422986,0.9798499670704574,0.96925665009246,0.9793284793703847,0.9475619366749222,0.9535472580971194,0.952439248212913,0.954333331093773,0.9478250830308007,0.9577660240356852,0.9433017499015686,0.9540289881262556,0.9441683224431716,0.9440686962582321,0.9483956094143435,0.9414738023648905,0.9477878490010361,0.9404502681119458,0.9571468464441393,0.9657970125610732,0.9372577820809193,0.9358136529682108,0.94347346472324,0.9548074732065883,0.9415335653709846,0.9311216327376486,0.935634327339416,0.9379819605701419,0.9303460343843255,0.9247006851352567,0.9457146711534826,0.9330208994412467,0.9445219697607766,0.9522538226276844,0.9301648184782298,0.9296047280904293,0.9394184085892182,0.9263962457122799,0.922990012528446,0.9263592639132423,0.9219991313543493,0.919982129105793,0.9136057174123476,0.9219413312185647,0.9125074797741325,0.9207416600012518,0.9024698305909405
1.0,0.6874345786955709,0.5231511111205068
InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)
206.00949580791,206.012601616,206.009257954
CNP0313937,CNP0229735,CNP0104356
C9H4NO5-,C6H8Cl2N4,C5H7N2O5P
nan,Triazines,nan
O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O
1997,1997,1997
1.0,0.818635583943005,0.7224708900540797
1.0,0.8455362332274748,0.5167951860703333
InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)
206.012601616,206.00949580791,206.009257954
CNP0229735,CNP0313937,CNP0104356
C6H8Cl2N4,C9H4NO5-,C5H7N2O5P
Triazines,nan,nan
ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],O=C1C=C(NC(=O)N1)CP(=O)(O)O
2025,2025,2025
1.0,0.9675501719541841,0.885810583302056
1.0,0.9797535272073074,0.7653439202049438,0.6947227704501776,0.656033386491965,0.5336177425513315
InChI=1S/C12H9ClO2/c1-15-12(14)10-7-11(13)9-6-4-2-3-5-8(9)10/h2-7H,1H3,InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3,InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H,InChI=1S/C12H9ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,10H,7-8H2,InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12),InChI=1S/C7H10Cl2N4/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H,10,11,12,13)
220.029107208,220.029107208,220.029107208,220.029107208,220.024908018,220.02825168
CNP0041971,CNP0078100,CNP0335673,CNP0164783,CNP0359208,CNP0059434
C12H9ClO2,C12H9ClO2,C12H9ClO2,C12H9ClO2,C6H9N2O5P,C7H10Cl2N4
nan,nan,nan,nan,nan,nan
O=C(OC)C1=CC(Cl)=C2C=CC=CC=C21,O=C1C=C(C(=O)C2=C(Cl)C(=CC=C12)C)C,ClC1=CC(O)=CC=C1C=2C=CC(O)=CC2,O=C1OC(C#CCCl)CC=2C=CC=CC12,O=C(COP(=O)(O)O)CC=1N=CNC1,ClC=1N=C(Cl)N=C(N1)NC(C)(C)C
2048,2048,2048,2048,2048,2048
0.9881652460753543,1.0,0.8555313266665479,0.8340364535992214,0.7942725693702817,0.7228464528827387
1.0,1.0,0.9413084486908224
InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3,InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3,InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
203.958605132,203.958605132,203.958605132
CNP0108863,CNP0249858,CNP0028895
C7H6BrFO,C7H6BrFO,C7H6BrFO
nan,nan,nan
FC1=CC=CC(OC)=C1Br,FC1=CC=C(OC)C(Br)=C1,FC1=CC(Br)=CC=C1OC
2100,2100,2100
0.999693548871846,1.0,0.9919017398769878
1.0,0.9617769169951772,0.9446824151553544,0.9345388954896724,0.9191991982114996,0.904323042909375,0.9033553312560738,0.8872832667710376,0.8671052315007792,0.8372984170790864,0.834588544082047,0.8190123550275922,0.8170901540557125,0.816309587458928,0.8107070905636353,0.7978854876243388,0.7908906494350245,0.7807714193249261,0.759813576473355,0.7508667698081455,0.7464488373816307,0.7355670891423592,0.7153258782098683,0.7147875783782327,0.7134386067865496,0.6670277015057241,0.666405780443822,0.6657528282236594,0.6656471868417814,0.6641727595482599,0.6532954063806767,0.6084912709101505,0.5973698653301204,0.5860833692046765,0.579203237807669,0.572086919161659,0.5660044501473115,0.5522464374447473,0.5445513847157215,0.5079433666346403,0.4984806243037237,0.4980696685179568,0.4854621500539083,0.4730351831825782,0.4464075856622517,0.4377358258505179,0.4320226849603952,0.4268408160145504,0.4198335395386873,0.4143354525057243,0.4051295473615112,0.3938755881172805,0.3881199460364092,0.388091607089363,0.3803653587514699,0.3389583967651181,0.338644595510739,0.3200881414479818,0.3125789088840339,0.2965287642582873
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2,InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3,InChI=1S/C14H20O2/c1-11-6-8-12(9-7-11)13(15)5-4-10-14(2,3)16/h4,6-10,13,15-16H,5H2,1-3H3,InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3,InChI=1S/C14H20O2/c1-3-5-6-8-13-9-7-10-14(16-13)11-12(15)4-2/h2,11,13H,3,5-10H2,1H3,InChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-4,9-13H2,1H3,(H,15,16),InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,InChI=1S/C14H20O2/c1-10(2)5-6-13-9-12(11(3)16-4)7-8-14(13)15/h5,7-9,11,15H,6H2,1-4H3,InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3,InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2,InChI=1S/C14H20O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3,InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,InChI=1S/C14H20O2/c1-14(2)12(8-9-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,12-13,15H,8-9H2,1-3H3,InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3,InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3,InChI=1S/C14H20O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-13,15H,9-10H2,1-2H3,InChI=1S/C14H20O2/c1-9-4-3-5-11-6-14(16)13(7-12(9)11)10(2)8-15/h6-7,9-10,15-16H,3-5,8H2,1-2H3,InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,InChI=1S/C14H20O2/c1-9-4-5-14(3)7-11(8-15)13(16)6-12(14)10(9)2/h7-9,12-13,16H,2,4-6H2,1,3H3,InChI=1S/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3,InChI=1S/C14H20O2/c1-4-5-13(15)10-12-6-8-14(9-7-12)16-11(2)3/h6-9,11H,4-5,10H2,1-3H3,InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,InChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16),InChI=1S/C14H20O2/c1-8(2)11-7-12-10(4-5-13(12)15)9(3)6-14(11)16/h12-13,15H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-14(2)9-3-4-12(14)10-5-7-11(8-6-10)13(15)16/h5,7,12H,3-4,6,8-9H2,1-2H3,(H,15,16),InChI=1S/C9H20N2O4/c1-8(2)5-7(15-11(13)14)6-9(3,4)10(8)12/h7,12-14H,5-6H2,1-4H3,InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3,InChI=1S/C14H20O2/c1-10(2)5-4-6-11(3)13-9-12(15)7-8-14(13)16/h7-11H,4-6H2,1-3H3,InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3,InChI=1S/C14H20O2/c1-5-10(3)9-12-7-8-13(11(4)6-2)16-14(12)15/h6-8,10H,5,9H2,1-4H3,InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3,InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3,InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3,InChI=1S/C14H20O2/c1-8(2)10-4-5-11-12(6-10)9(3)13(15)7-14(11)16/h10-11,14,16H,1,4-7H2,2-3H3,InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3,InChI=1S/C14H20O2/c1-9-11-7-10-5-4-6-13(9,2)14(10,8-15)12(11)16-3/h8,10-12H,1,4-7H2,2-3H3,InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3,InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3,InChI=1S/C14H20O2/c1-8(2)10-5-6-13-12(10)7-11(9(3)4)14(15)16-13/h10,12-13H,1,5-7H2,2-4H3,InChI=1S/C14H20O2/c1-10(13(15)16)11-6-8-14(2)7-4-3-5-12(14)9-11/h3,5,11-12H,1,4,6-9H2,2H3,(H,15,16),InChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3,InChI=1S/C14H20O2/c1-9-5-4-6-11-7-8-12(16)13(10(2)15)14(9,11)3/h6,9,13H,4-5,7-8H2,1-3H3,InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3,InChI=1S/C14H20O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,12H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3,InChI=1S/C14H20O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9H,8H2,1-5H3,InChI=1S/C14H20O2/c1-9-7-16-8-11(9)13-12(14(13,3)4)6-5-10(2)15/h7-8,12-13H,5-6H2,1-4H3,InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3,InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3,InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3,InChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3,InChI=1S/C14H20O2/c1-12(2)5-4-6-13(3)11-10(16-11)9(15)8-7-14(8,12)13/h8,10-11H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3
220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14230712,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988,220.14632988
CNP0289927,CNP0104274,CNP0304020,CNP0359387,CNP0260002,CNP0207151,CNP0424927,CNP0184713,CNP0255584,CNP0248275,CNP0143034,CNP0299291,CNP0155886,CNP0139443,CNP0396983,CNP0239462,CNP0168960,CNP0260936,CNP0239789,CNP0225563,CNP0276812,CNP0277495,CNP0044610,CNP0363298,CNP0190720,CNP0274860,CNP0098473,CNP0155028,CNP0344656,CNP0429904,CNP0341258,CNP0365760,CNP0433247,CNP0144082,CNP0279450,CNP0130397,CNP0249209,CNP0122358,CNP0260127,CNP0294120,CNP0224907,CNP0191968,CNP0299433,CNP0117815,CNP0143416,CNP0159288,CNP0265088,CNP0247922,CNP0282359,CNP0277756,CNP0152410,CNP0220284,CNP0260664,CNP0156190,CNP0142471,CNP0002508,CNP0288190,CNP0108803,CNP0313145,CNP0160772
C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C9H20N2O4,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2,C14H20O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Organooxygen compounds,nan,Tetralins,nan,nan,Benzene and substituted derivatives,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxepanes,nan
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CNP0241112,CNP0431198,CNP0337423,CNP0418025,CNP0134357,CNP0225583,CNP0274371,CNP0337689,CNP0278823,CNP0255727,CNP0302876,CNP0236641,CNP0072811,CNP0210139,CNP0357342,CNP0191456,CNP0357212,CNP0203151,CNP0340243,CNP0193014,CNP0107815,CNP0245370,CNP0222629,CNP0081058,CNP0098539,CNP0071837,CNP0276170,CNP0296270,CNP0431764,CNP0132935,CNP0085940,CNP0143891,CNP0194118,CNP0201270,CNP0286854,CNP0204500,CNP0265837,CNP0214823,CNP0184870,CNP0131674,CNP0107902,CNP0122661,CNP0275645,CNP0238736,CNP0234020,CNP0196455,CNP0342117,CNP0352046,CNP0187823,CNP0018655,CNP0281073,CNP0120683,CNP0275519,CNP0308962,CNP0224266,CNP0080116,CNP0390404,CNP0094907,CNP0241972,CNP0078144,CNP0412953,CNP0183094,CNP0362023,CNP0115578,CNP0415725,CNP0342213,CNP0002509,CNP0231955,CNP0330762,CNP0192356,CNP0219460,CNP0081555,CNP0278112,CNP0177270,CNP0398655,CNP0190688,CNP0329153,CNP0400425,CNP0091337,CNP0417711,CNP0286415,CNP0228188,CNP0263376,CNP0135072,CNP0354162,CNP0102888,CNP0125478,CNP0106638,CNP0205385,CNP0191833,CNP0199393,CNP0152133,CNP0267914,CNP0288152,CNP0313182,CNP0100720,CNP0270249,CNP0434408,CNP0174938,CNP0215174,CNP0076690,CNP0245919,CNP0219373,CNP0158112,CNP0062809,CNP0319120
C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3
Pyrans,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Benzene and substituted derivatives,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Benzene and substituted derivatives,nan,nan,nan,nan,Phenols,nan,Coumarans,nan,nan,nan,nan,Prenol lipids,nan,nan,nan
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CNP0241112,CNP0418025,CNP0255727,CNP0204500,CNP0214823,CNP0265837,CNP0143891,CNP0286854,CNP0225583,CNP0238736,CNP0337689,CNP0431198,CNP0203151,CNP0302876,CNP0337423,CNP0132935,CNP0085940,CNP0071837,CNP0296270,CNP0210139,CNP0236641,CNP0134357,CNP0278823,CNP0234020,CNP0342117,CNP0072811,CNP0276170,CNP0222629,CNP0245370,CNP0340243,CNP0107902,CNP0107815,CNP0191456,CNP0122661,CNP0274371,CNP0080116,CNP0412953,CNP0131674,CNP0431764,CNP0398655,CNP0275645,CNP0193014,CNP0098539,CNP0228188,CNP0224266,CNP0357342,CNP0183094,CNP0400425,CNP0329153,CNP0187823,CNP0241972,CNP0415725,CNP0094907,CNP0352046,CNP0330762,CNP0357212,CNP0275519,CNP0390404,CNP0115578,CNP0281073,CNP0078144,CNP0219460,CNP0342213,CNP0190688,CNP0081058,CNP0018655,CNP0308962,CNP0192356,CNP0002509,CNP0120683,CNP0278112,CNP0184870,CNP0231955,CNP0362023,CNP0177270,CNP0081555,CNP0263376,CNP0062809,CNP0158112,CNP0215174,CNP0245919,CNP0152133,CNP0076690,CNP0319120,CNP0100720,CNP0354162,CNP0102888,CNP0125478,CNP0091337,CNP0313182,CNP0267914,CNP0417711,CNP0434408,CNP0270249,CNP0174938,CNP0191833,CNP0199393,CNP0205385,CNP0288152,CNP0219373,CNP0194118,CNP0196455,CNP0201270,CNP0106638,CNP0286415,CNP0135072
C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3
Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,Benzene and substituted derivatives,nan,Fatty Acyls,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,Coumarans,nan,nan,nan,Benzene and substituted derivatives,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan
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CNP0241112,CNP0418025,CNP0214823,CNP0265837,CNP0286854,CNP0204500,CNP0143891,CNP0238736,CNP0132935,CNP0431198,CNP0203151,CNP0337689,CNP0255727,CNP0225583,CNP0302876,CNP0191456,CNP0085940,CNP0071837,CNP0296270,CNP0210139,CNP0278823,CNP0222629,CNP0245370,CNP0340243,CNP0107815,CNP0122661,CNP0018655,CNP0002509,CNP0234020,CNP0192356,CNP0236641,CNP0072811,CNP0276170,CNP0352046,CNP0183094,CNP0412953,CNP0342117,CNP0134357,CNP0241972,CNP0415725,CNP0131674,CNP0094907,CNP0398655,CNP0228188,CNP0193014,CNP0098539,CNP0078144,CNP0115578,CNP0275645,CNP0080116,CNP0281073,CNP0357342,CNP0337423,CNP0390404,CNP0275519,CNP0224266,CNP0431764,CNP0330762,CNP0081058,CNP0190688,CNP0342213,CNP0107902,CNP0400425,CNP0308962,CNP0357212,CNP0187823,CNP0329153,CNP0219460,CNP0274371,CNP0278112,CNP0120683,CNP0184870,CNP0177270,CNP0215174,CNP0245919,CNP0362023,CNP0081555,CNP0263376,CNP0158112,CNP0076690,CNP0100720,CNP0062809,CNP0152133,CNP0102888,CNP0319120,CNP0354162,CNP0231955,CNP0417711,CNP0313182,CNP0267914,CNP0219373,CNP0091337,CNP0174938,CNP0205385,CNP0270249,CNP0288152,CNP0434408,CNP0125478,CNP0191833,CNP0199393,CNP0196455,CNP0106638,CNP0201270,CNP0194118,CNP0286415,CNP0135072
C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3
Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Prenol lipids,nan,nan,Benzene and substituted derivatives,nan,nan,Coumarans,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan
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604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604,604
0.906982272426765,0.9279693451718353,0.990298274218963,0.9858671715798514,1.0,0.9744123762326066,0.9813338845303776,0.9394277080769012,0.907052751863045,0.873266126371143,0.9157722724121372,0.9057991054804991,0.8944939658317947,0.830531080127539,0.8670606095141498,0.8633743074729334,0.8995959571298701,0.8550071174915208,0.8550543662585545,0.8549112021417838,0.824605975616215,0.9292392080058657,0.9271811291146865,0.9242858846819361,0.8730866440580196,0.8780502772894161,0.8672976971245807,0.8200091371927534,0.876903854229703,0.8562085521948094,0.8582006162646467,0.888210419412785,0.9043245711836422,0.8013044268035343,0.8331929324441716,0.9277934267627511,0.7961881156799993,0.8611506644049504,0.8522279781115332,0.8562272475819329,0.8309729142207278,0.8590502741446782,0.9228193370408392,0.8496696026281632,0.8482002099707379,0.8659040211877879,0.9379942458477669,0.8799098035090086,0.8277530506886316,0.8712478519490015,0.8449327663551046,0.8196253755699343,0.845120243223323,0.8076748798772527,0.855661586298402,0.8221091114325175,0.8530306175231821,0.8527160465661926,0.8331551948208116,0.9187228505485067,0.864841891206788,0.8761712741732157,0.9028457394504265,0.7870902554361823,0.8375248032838438,0.8261277644178093,0.8886223634739967,0.8379336860614155,0.8348051696220454,0.8366124522326346,0.7978110732125072,0.9002496906074446,0.8346223656142213,0.8213200245977124,0.8280921050026536,0.7855512599867523,0.8003088032942535,0.8083748784187021,0.8858196473440949,0.8139151493789888,0.8141558283462262,0.8151129540163481,0.7942827642499791,0.7043459785160311,0.8292703207455632,0.7480869295789903,0.7452283282156454,0.7964225383016641,0.8697514467824041,0.8692147052529194,0.7780185083135905,0.7988047412849384,0.7396220110206921,0.8192014868076585,0.742285367924339,0.754505692175547,0.7860737521764338,0.7470328852676617,0.810050450886451,0.8110973537648442,0.5981588198629147,0.5871457912257423,0.5958680131197422,0.6296744074451349,0.5739602539149975,0.44265606569287347
1.0,0.9665927484561158,0.9143724632013852,0.8550468563940685,0.7959557099199908,0.7362693954693232,0.7117285698815715,0.6679191992721938,0.6073506076494055,0.4747602390246892,0.4744557326470969
InChI=1S/C13H10N2O/c1-2-10-12-9(6-7-14-10)8-4-3-5-11(16)13(8)15-12/h2-7,15-16H,1H2,InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3,InChI=1S/C12H15ClO/c1-2-8-12(14,9-10-13)11-6-4-3-5-7-11/h2-7,14H,1,8-10H2,InChI=1S/C13H10N2O/c16-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-15(11)13/h1-9,16H,InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3,InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16),InChI=1S/C12H15ClO/c1-8-5-6-10(9(2)7-8)11(14)12(3,4)13/h5-7H,1-4H3,InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,InChI=1S/C13H10N2O/c1-10(8-14)12(9-15)7-11-3-5-13(16-2)6-4-11/h3-7H,1H2,2H3,InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3,InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3
210.07931294,210.07931294,210.08114278,210.07931294,210.07931294,210.07931294,210.08114278,210.08114278,210.07931294,210.07931294,210.07931294
CNP0216540,CNP0109364,CNP0291458,CNP0316513,CNP0170305,CNP0216662,CNP0076117,CNP0106614,CNP0339227,CNP0103979,CNP0193652
C13H10N2O,C13H10N2O,C12H15ClO,C13H10N2O,C13H10N2O,C13H10N2O,C12H15ClO,C12H15ClO,C13H10N2O,C13H10N2O,C13H10N2O
nan,Harmala alkaloids,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan
OC1=CC=CC=2C=3C=CN=C(C=C)C3NC12,O=C(C1=NC=CC=2C=3C=CC=CC3NC12)C,ClCCC(O)(C=1C=CC=CC1)CC=C,OC1=C(N=C2C=CC=CN21)C=3C=CC=CC3,O=C1C=CC=C2C1=NC=3C=CC=CC3N2C,O=C1C=C(NC=2C=CC=CC12)C3=CC=CN3,O=C(C1=CC=C(C=C1C)C)C(Cl)(C)C,O=C(Cl)C1=CC=C(C=C1)CCCCC,N#CC(=C)C(C#N)=CC1=CC=C(OC)C=C1,N1=C2C=CC=CC2=NC=3C1=CC=CC3OC,N1=C2C=CC=CC2=NC3=CC(OC)=CC=C13
620,620,620,620,620,620,620,620,620,620,620
1.0,0.9817228957219826,0.9861741782221266,0.9064478099300676,0.8729290326975676,0.8386477108061735,0.8660177983288977,0.8456289011658239,0.8258770349608914,0.701011407585788,0.7012255041951052
1.0,0.9815711314856358,0.9560257417875182,0.9539795977365196,0.9390655962443578,0.935574918875296,0.935574918875296,0.9265173029195306,0.9194450728918744,0.9177474265898482,0.909555325692938,0.9089105216374046,0.9086177803812606,0.9086177803812606,0.8952323123219016,0.8931847934508446,0.885212766865879,0.8819170385815851,0.8748891411597596,0.8589533261703145,0.8534199814038173,0.8524966657528126,0.8402826059850075,0.8402826059850075,0.8081477918747958,0.7983343813282018,0.7893725372595923,0.7855398136377655,0.784716859367737,0.7660964206644405,0.7446931427862655,0.7329093285419095,0.7203551350704244,0.7124930777800366,0.7119091493197192,0.6997201563630099,0.6893701569855067,0.6860596240914354,0.6828302758274509,0.6815851712352018,0.6530908075511275,0.6464561804843465,0.4688438040626324,0.3872551604421262
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-5H,2-3,6-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3,InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,6-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)7-8-14(5,6)12-15-9-13(3,4)10-16-12/h7,12H,8-10H2,1-6H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,5-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3,InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3,InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3,InChI=1S/C14H26O2/c1-5-8-9-10-14(7-3)11-12(6-2)13(4,15)16-14/h9-10,12,15H,5-8,11H2,1-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3,InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-6-7-12(15)16-10-14(5)9-8-11(2)13(14,3)4/h11H,6-10H2,1-5H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10-11,15-16H,5-9H2,1-4H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-4-6-7-8-13(15)12-9-10-16-14(3,5-2)11-12/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-13(15)12-9-10-16-14(2,3)11-12/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3,InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h1-13H2,InChI=1S/C14H26O2/c1-10(2)11(9-13(3,4)5)12(15)16-14(6,7)8/h9H2,1-8H3,InChI=1S/C14H26O2/c1-3-4-8-13-9-6-11-14(16-13)10-5-7-12(2)15-14/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3,InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3,InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3
226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072
CNP0217475,CNP0128284,CNP0296382,CNP0286494,CNP0189070,CNP0145483,CNP0359188,CNP0132176,CNP0304445,CNP0246812,CNP0230290,CNP0002822,CNP0002841,CNP0002842,CNP0212830,CNP0406625,CNP0364631,CNP0332579,CNP0179053,CNP0248489,CNP0375176,CNP0203006,CNP0230553,CNP0291148,CNP0142257,CNP0142097,CNP0265016,CNP0002797,CNP0302354,CNP0258710,CNP0204121,CNP0361890,CNP0111944,CNP0156010,CNP0261950,CNP0160622,CNP0302046,CNP0267077,CNP0349328,CNP0315574,CNP0077255,CNP0193098,CNP0321781,CNP0003313
C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CCCCCC=CCCCCCC,O=C(O)CCCCCCCCCC=CCC,O=C(O)CCCCCCCCC=CCCC,O=C(O)CC=CCCCCCCCCCC,O=C(O)C=CCCCCCCCCCCC,O=C(OCCC(C)CCC=C(C)C)C(C)C,O=C(OCCC(C)CCC=C(C)C)CCC,O=C(OCCCCCCCCC=CCC)C,O=C(OCCCCCCCC=CCCC)C,O1CC(C)(C)COC1C(C)(C)CC=C(C)C,O=C(OCCCCCCCCCC=CC)C,O=C(OCCCC)C=CCCCCCCC,O=C(OCCC(C)CCCC(=C)C)C(C)C,O=C(OCCC(C)CCCC(=C)C)CCC,O=C(OCCCCC=CCCCCCC)C,O=C(OCCCCCCCCCCC=C)C,O1CCC(OC1CC(C)CCC=C(C)C)C,OC1(OC(C=CCCC)(CC)CC1CC)C,O=C(OCCCCCCC=CCCCC)C,O(CC)C(OCC)C=C(C)CCC=C(C)C,O=C(OC=CCCCCCCCCCC)C,O=C(OCC)C=CCCCCCCCCC,O=C(OC)C=C(C)CCCCCCCCC,O=C(OC)C=CCCCCCCCCCC,O=C(OCC1(C)CCC(C)C1(C)C)CCC,O=C1OC(CCC1)CCCCCCCCC,OC1C(O)(C)CCC2C(C)(C)CCCC12C,O=C1OCCCC1CCCCCCCCC,O=C1OC(CC1)CCCCCCCCCC,O=C1OCCCCCCCCCCCC1C,O=C(CCCCC)C1CCOC(C)(CC)C1,O=C(CCCCCC)C1CCOC(C)(C)C1,OC1CCCC2(C)CCC(CC12)C(O)(C)C,O=C1OCC(C)CCCCCCCCCC1,O=C1OC(C)CCCCCCCCCCC1,O=C1OCCCCCCCCCCCCC1,O=C(OC(C)(C)C)C(=C(C)C)CC(C)(C)C,O1C(C)CCCC12OC(CCCC)CCC2,O=CCC(=O)CCCCCCCCCCC,O=C(OC=C)CCCCCCCCCCC,O=C(OCCCCCCCCCC)C(=C)C,O=C(OCC=CCCC)CCCCCCC,OC(C#CC(O)(C)CC(C)C)(C)CC(C)C,O(CCC=CCC)C(OCCC=CCC)C
1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020
1.0,0.9894608399773388,0.9733186455948488,0.9698271168277032,0.9604795683601971,0.9754224457159872,0.9787627587302182,0.972687404280131,0.9682184447859437,0.9317285624011239,0.9619690892832296,0.9800909611492359,0.9556318383041028,0.95849136462122,0.9481605566344706,0.9427431751471513,0.9186570280800257,0.9308526369282614,0.9385044483132304,0.8922739438118225,0.8918461375544766,0.9167371518449745,0.9071066378519037,0.9071066378519037,0.8874553962455249,0.8860761403202405,0.8384362034084903,0.8783960933615871,0.8808893120473863,0.8702061349778915,0.8406680835765193,0.8349287822915834,0.7949362500292299,0.8363340511844312,0.835965065358679,0.8282628108243312,0.8109413954855245,0.783070109643504,0.783406640878484,0.7965477162991292,0.7906143405721396,0.8028317948217543,0.6294444498290989,0.5887590132825903
1.0,1.0,1.0,1.0,0.9563210322246872,0.9192205435325748,0.7516989091669425
InChI=1S/C13H8O3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H,InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H,InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H,InChI=1S/C13H8O3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7,14H,InChI=1S/C13H8O3/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13(15)16/h1,4-7H,9H2,(H,15,16),InChI=1S/C13H8O3/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-6H,7H2,InChI=1S/C13H8O3/c14-10-8-13(12-6-3-7-15-12)16-11-5-2-1-4-9(10)11/h1-8H
212.047344116,212.047344116,212.047344116,212.047344116,212.047344116,212.047344116,212.047344116
CNP0218112,CNP0223371,CNP0260625,CNP0309441,CNP0140617,CNP0181233,CNP0367049
C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3
nan,nan,Benzopyrans,nan,nan,nan,nan
O=C1C=2C=CC=CC2OC=3C=CC=C(O)C31,O=C1C=2C=CC=CC2OC=3C(O)=CC=CC13,O=C1C=2C=CC=CC2OC3=CC=C(O)C=C31,O=C1C=2C=CC=CC2OC3=CC(O)=CC=C31,O=C(C#CC#C)C=1C=CC=CC1CC(=O)O,O=C1C=2C=CC=CC2C(=O)C3=C1C=COC3,O=C1C=C(OC=2C=CC=CC12)C=3OC=CC3
1967,1967,1967,1967,1967,1967,1967
1.0,0.9990350043548646,0.9995382541933073,1.0,0.9887530740070156,0.9832950048821553,0.9600692554697748
1.0
InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
239.874432176
CNP0322036
C6H3BrCl2O
nan
ClC=1C=C(Cl)C(O)=C(Br)C1
2037
1.0
1.0
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1
199.96928787191
CNP0049251
C3H6NO5S2-
nan
O=C(O)C(N)CSS(=O)(=O)[O-]
2083
1.0
1.0,0.6618213278469749
InChI=1S/C5H7BrN4O/c1-2-3(6)4(11)10(8)5(7)9-2/h8H2,1H3,(H2,7,9),InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)
217.980322944,217.974525856
CNP0040197,CNP0351709
C5H7BrN4O,C3H8O7P2
nan,nan
O=C1C(Br)=C(N=C(N)N1N)C,O=P(O)(O)OP(=O)(O)C1OC1C
2099,2099
1.0,0.811543327788815
1.0,0.89273259102988,0.8868231733491428,0.8594776325352691,0.8232900776714569,0.8187723547680972,0.8187723547680972,0.8139083859856866,0.7952503464246912,0.7952503464246912,0.7803707363761583,0.778434398658062,0.7703415577851859,0.7592512149873726,0.7432064720559922,0.7398985847946844,0.7353158782510617,0.7344253789080437,0.7244652291593405,0.7157985891343985,0.7157985891343985,0.6971737446035179,0.6962960170841678,0.6929331865157321,0.6898045220099016,0.6858388838478997,0.6858388838478997,0.6532755522831813,0.6361275227550934,0.6286059532284313,0.6267923880836432,0.6146181965691431,0.5993908449252305,0.5728179659812378,0.5640701696445559,0.5537101310305962,0.5138240615485397,0.5138240615485397,0.5138240615485397,0.5062262996355451,0.4868356946330406,0.4605407918010673,0.4538261433507697,0.4442327465298795,0.4428688610223162,0.4374038777583816,0.4361397869849518,0.4359453145082974,0.4337046800817052,0.4302129479506557,0.4242079879406488,0.4156840097032259,0.40369884536003,0.4000642268381968,0.392241409445479,0.391401932936828,0.3341041779498765,0.2325477630858457,0.230306715693088,0.230306715693088,0.0,0.0
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216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.074621484,216.078644244,216.078644244,216.078644244,216.07505676,216.07505676
CNP0022222,CNP0071053,CNP0188366,CNP0267545,CNP0295606,CNP0042150,CNP0116977,CNP0292808,CNP0115187,CNP0304155,CNP0238680,CNP0169681,CNP0078909,CNP0408621,CNP0246888,CNP0366673,CNP0304231,CNP0211953,CNP0141668,CNP0148033,CNP0161819,CNP0132367,CNP0184344,CNP0132356,CNP0071028,CNP0131291,CNP0158487,CNP0207730,CNP0181208,CNP0228793,CNP0070406,CNP0407807,CNP0392334,CNP0134408,CNP0192694,CNP0305675,CNP0352675,CNP0377438,CNP0428201,CNP0105838,CNP0195157,CNP0436851,CNP0146825,CNP0306724,CNP0061504,CNP0189167,CNP0329052,CNP0065361,CNP0235256,CNP0387940,CNP0195967,CNP0250043,CNP0278392,CNP0429655,CNP0139213,CNP0151338,CNP0028012,CNP0308148,CNP0136793,CNP0138868,CNP0025935,CNP0228570
C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C8H12N2O5,C13H12O3,C13H12O3,C13H12O3,C14H10F2,C14H10F2
Furans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Cinnamic acids and derivatives,nan,nan,nan
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CNP0376160,CNP0250718,CNP0236353,CNP0360048,CNP0400516,CNP0000256,CNP0360917,CNP0265483,CNP0055065,CNP0121957,CNP0278091,CNP0212355,CNP0342233,CNP0256596,CNP0266157,CNP0278267,CNP0299887,CNP0120460,CNP0379571,CNP0132802,CNP0000253,CNP0431948,CNP0429869,CNP0049726,CNP0208253,CNP0176113,CNP0071453,CNP0173368,CNP0199513,CNP0260562,CNP0253104,CNP0365497,CNP0081628,CNP0271027,CNP0206678,CNP0277753,CNP0307311,CNP0324129,CNP0121014,CNP0240267,CNP0187056,CNP0387045,CNP0319195,CNP0313660,CNP0366741,CNP0151837,CNP0186055,CNP0154547,CNP0320548,CNP0127405,CNP0237827,CNP0294620,CNP0224345,CNP0305880,CNP0162387,CNP0151726,CNP0431684,CNP0364151,CNP0123014,CNP0207753,CNP0330800,CNP0133607,CNP0291991,CNP0288635,CNP0318031,CNP0114288,CNP0171347,CNP0123980
C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3
nan,nan,nan,nan,nan,Benzopyrans,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,Isocoumarans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC=2C=C(O)C=CC2C(=C1C(C)C)C,O=C1C=2C=CC=C(O)C2C(OC1)=CCCC,O=C(C1=CC=2C=CC(OC2C=C1O)(C)C)C,O=C1OC(=CC1=CC=2OC=CC2)CC(C)C,O=C(OC=1C=CC=2OC(C=CC2C1)(C)C)C,O=C(OC1=CC=CC=2C=CC(OC12)(C)C)C,O=C(OC)C=1C=CC=2OC(C=CC2C1)(C)C,O=C(C=1C=CC=2OC(C=CC2C1)(C)C)CO,O=C(C=1OC(=CC1)C)CCC=2OC(=CC2)C,O=C(OC)C1=CC=C2OC(C(=C)C)CC2=C1,OC=1C=C(O)C=2OC(C=CC=CC)CC2C1,O=C(O)CCCCC(O)C=C=CC#CC#C,O=C(O)C=C1CCCC=2C=CC=CC2C1O,O=C(C1=CC=C2OC(C=CC2=C1O)(C)C)C,O=C(C1=CC=C2OC(C(=C)C)CC2=C1O)C,O=C(C1=CC=2C=C(OC2C=C1O)C(C)C)C,O=C(C=1C(O)=CC=C2OC(C(=C)C)CC21)C,O=C(C=1C=C(O)C=2OC(C=CC2C1)(C)C)C,O=C1C=2C=CC=CC2CC3(O)CCCOC13,O=C1C=C(C)CC(C2=CC=C(O)C(O)=C2)C1,O=C(OC1=CC=CC=2OC(C=CC12)(C)C)C,O=C1OC(=CC=C1C)C(=CC=CC(=O)C)C,O=C1C2=CC(=C(O)C=C2OC(C=CC)C1)C,O=C(OC)C=1C=CC=C2OC(C=CC21)(C)C,O=C1OC=2C=C(OCC)C=CC2C(=C1C)C,O=C(C=C1OC(C2=CC=C(O)C=C12)(C)C)C,O=C1C=C(OC2=CC=CC(OC)=C12)CCC,O=C(C=1C=C2C(OC(C=CC)C2)=CC1O)C,O=C(C=1C=C2OC(C(=C)C)CC2=CC1O)C,O=C(C=1C=C2C(OC(C(=C)C)C2)=CC1O)C,O=C(C=1C=CC=2C=CC(OC2C1O)(C)C)C,OC1=C(OC)C(=CC=2C=CC=C(OC)C12)C,O=C(C1=CC=C2C(OC(C)(C)CC2=O)=C1)C,O=C(C1=CC=C2OC(C)(C)CC(=O)C2=C1)C,O=C(C1=CC=C2OC(C(=C)C)C(O)C2=C1)C,O=C(C=1C=CC=2OC(C=CC2C1)(C)CO)C,O=C(C1=CC=C2OC(CC2=C1)C3(OC3)C)C,O=C1OC=2C=C(O)C(=CC2C(=C1)C(C)C)C,O=C1OC(C(O)=C1C)CCC=2C=CC=CC2,O=C(C1=CC=C2OC(C(=C)CO)CC2=C1)C,O=C1OC(C=CC=2C=CC=CC2)CC(O)C1,O=C1OC2=C(C=CC(OC)=C2C)C(=C1C)C,O=CC(=C)C1OC2=CC=C(C=C2C1)C(O)C,O=C(C=1C=CC=2OC(=CC2C1)C(C)CO)C,O=C(C=1C=CC=2OC(=CC2C1)C(O)(C)C)C,O=C1C(OC2=CC=C(C=C12)C(O)C)=C(C)C,OC1=CC(=C(OC)C=2C=CC=C(OC)C12)C,O=C(C1=CC(O)=C2OC(C=CC)CC2=C1)C,O=C(C1=CC(O)=C2OC(C(=C)C)CC2=C1)C,O=C(C=CC=CC)C=1C=C(C(O)=CC1O)C,O=C(C=CC=CC)C1=CC=C(O)C(=C1O)C,O=CC(=CCC1=CC(=CC=C1O)C(=O)C)C,O1C(=CC=2C=C(OC)C=C(OC)C12)C(=C)C,O=C(C=C(C)C)C1=CC(=CC=C1O)C(=O)C,O=CC1=CC(=CC=C1OC=C(C)C)C(=O)C,OC=1C=CC2=CC(=CC(OC)=C2C1OC)C,O=C1C=C(OC2=CC(O)=CC(=C12)CCC)C,O=C(C=CC1=CC=C(OC)C=C1)C2(OC2)C,O=C(O)C=CCC(O)C=CC=1C=CC=CC1,O(C1=CC=2C=CC=CC2C(OC)=C1OC)C,O(C=1C=C(OC)C=2C=CC=CC2C1OC)C,O=C1C=2C=C(C(OC)=CC2OC(=C1C)C)C,O=CC1=CC=C(OC)C(=C1)C(=O)C=C(C)C,OC1=CC=C(OC)C(=C1C#CC(=C)C)CO,O1C=2C=C(OC)C(OC)=CC2C=C1C(=C)C,O(C1=CC=C(OC)C=2C(OC)=CC=CC12)C,O=C(O)CC(O)C=CC=CC=1C=CC=CC1,OC1=CC(=CC=2C(OC)=CC=C(OC)C12)C
1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166
1.0,0.9197793660629344,0.8746342937025321,0.8805125072563177,0.8715706024290718,0.8697778937518414,0.8583783697018919,0.8530451192227749,0.850725516052724,0.8519892544399108,0.8493538446066847,0.9018263185556544,0.857566998579309,0.8383539531260342,0.8391460338210888,0.8376415407265918,0.8368485606199417,0.8282678728744166,0.8496476078022009,0.8321042797431989,0.823696066227907,0.8215894510479003,0.8233090096029054,0.8105358579321206,0.8075262668530917,0.803733346244779,0.7983502490929166,0.7970747589133764,0.7984201094467182,0.7981085417886009,0.7894517959679895,0.7808968270193779,0.7790896087189563,0.7784398719599224,0.7763779602726993,0.7759636763319884,0.777091203616989,0.772388404597131,0.7902728027241911,0.7714984635406359,0.8032341579169759,0.7594764059425682,0.7611557142095118,0.7581465603624672,0.7571634870041606,0.7529779314523196,0.741825553246121,0.7448067491694418,0.7456799977035731,0.7279267236435691,0.7279267236435691,0.7158388962112535,0.7100247980424549,0.7094485530774374,0.7057974838489061,0.6953007366931216,0.6941614653972006,0.6951206302920299,0.6937215516668838,0.6616449065394615,0.661532316923265,0.6590797570181928,0.6540132060603892,0.6464779232890415,0.634550496712086,0.6303215407680012,0.6085367905089802,0.5837759346807931
1.0,0.9401269756316568,0.929006689090438,0.9202832764377264,0.8937382012585137,0.8913708687710482,0.8890818077950475,0.870720183462364,0.8681116952278417,0.8212479607216958,0.8196482681214218,0.79969076195039,0.7942051036692869,0.786781540914461,0.757092885734163,0.7430274995774427,0.7410864103613809,0.7377008955574189,0.7063827902245393,0.7026682302011973,0.6601842093809527,0.6591579032089085,0.6579692076704756,0.6271769792130191,0.6088067441373545,0.5333076713320469,0.5148623117656207,0.4790102273030263,0.4514984052108586,0.4498669133484433,0.3350465044297303,0.319143470883968,0.2977302178802187,0.2254882853067523
InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14),InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3
202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.12264055209,202.120509056,202.121846448,202.120509056,202.120509056
CNP0220022,CNP0350766,CNP0353648,CNP0251669,CNP0253867,CNP0326888,CNP0347417,CNP0071825,CNP0148281,CNP0200197,CNP0147258,CNP0284789,CNP0232136,CNP0435046,CNP0341522,CNP0210946,CNP0226683,CNP0031190,CNP0199486,CNP0071827,CNP0190063,CNP0371182,CNP0121525,CNP0118615,CNP0054426,CNP0139369,CNP0365924,CNP0267112,CNP0202412,CNP0402623,CNP0259603,CNP0211164,CNP0384862,CNP0425806
C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C13H16NO+,C10H18O4,C11H14N4,C10H18O4,C10H18O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,Imidazopyridines,nan,nan
O=C(OC(=O)CCCCCCCO)C,O=C(OC)CC(C(=CC)CO)CCO,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)C=CC(O)CCCCCCO,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C1OC(CC1)CC(O)CCC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C1OC(CCC(O)C1C)CC(O)C,O=C(OC)CCC(C(=O)OC)C(C)C,OCC1=CC(O)C(C(O)C1O)C(C)C,OCC1COC2(OC(C)CCC2)C1O,O=C1OC(C(O)C1)C(O)CCCCC,O=C1OC(C)CC(O)CCC(O)C1C,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,OCC(=C)C1CC(O)C(O)(C)C1CO,O=C(OCC)CCCCC(=O)OCC,OC1COC2CC(OCCCC)OC12,O=C1OC(CCC1)CC(O)CC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(O)(CO)C1CCC(C)CC1,O=CC1CC(OC)C(OC)C(OC)C1,O=C(O)CCCCCC(C)CC(=O)O,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OCCCC)C(=O)OCCCC,O=C(O)CCCCCCCC(=O)OC,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,N=C1C=CN(C=2N=CNC12)CC=C(C)C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=C(OC(OC(=O)CCC)C)CCC
712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712
1.0,0.7576379753436051,0.9143996917184612,0.7398653894496374,0.8419127309694482,0.8661944480487855,0.9456038924304182,0.7205416513734225,0.9249428345861798,0.8270782920961296,0.6821038351857213,0.7275733117474654,0.8560108228610409,0.9211579113719897,0.8787981933548598,0.7111319447930697,0.6522589007686499,0.8258200026749662,0.661936406556167,0.8402460261070299,0.884076691571309,0.9005164156072321,0.8600062294065381,0.7262935755595588,0.6779570192139117,0.7407556462360237,0.5940366022355805,0.5766509227253566,0.82192292386143,0.4980822619512324,0.5252808524907122,0.4455392028980278,0.5305296032612286,0.4617832652356923
1.0,0.9655890395390616,0.9487037596299496,0.9059381672905436,0.8967976144374096,0.8201011931365444,0.8126078938596386,0.7920421620942135,0.7837498252122901,0.7658152901625955,0.7559172792436072,0.7534017972917386,0.7483723607274703,0.7323023479336341,0.7250942510662747,0.7175862564865556,0.713944374981973,0.702527990366521,0.6917817389647029,0.690917725931088,0.6726880714605108,0.6328250274708742,0.63242383851776,0.6035702010508748,0.6035317122509228,0.5881320027589418,0.5803502917933516,0.5372392184542021,0.5135877620096545,0.459494602438083,0.3409006530530084,0.2117362628361978,0.2097401244691933,0.1825845679075425
InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3,InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)
202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.12264055209,202.121846448
CNP0253867,CNP0220022,CNP0200197,CNP0232136,CNP0139369,CNP0350766,CNP0147258,CNP0326888,CNP0353648,CNP0347417,CNP0148281,CNP0251669,CNP0341522,CNP0210946,CNP0202412,CNP0071825,CNP0435046,CNP0284789,CNP0190063,CNP0371182,CNP0071827,CNP0199486,CNP0031190,CNP0121525,CNP0384862,CNP0118615,CNP0259603,CNP0226683,CNP0054426,CNP0267112,CNP0365924,CNP0425806,CNP0402623,CNP0211164
C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C13H16NO+,C11H14N4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Dioxanes,nan,nan,Imidazopyridines
O=C(O)CC(C(=O)O)CCCCCC,O=C(OC(=O)CCCCCCCO)C,O=C(OC)CCC(C(=O)OC)C(C)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)CCCCCC(C)CC(=O)O,O=C(OC)CC(C(=CC)CO)CCO,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(CCC(O)C1C)CC(O)C,O=C(O)C=CC(O)CCCCCCO,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,O=C(O)CCCCCCCC(=O)OC,O=C(O)CCC=CC(O)CCC(O)C,O=C1OC(C)CC(O)CCC(O)C1C,OCC1COC2(OC(C)CCC2)C1O,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(CCC1)CC(O)CC(O)C,OC1COC2CC(OCCCC)OC12,O=C(OCC)CCCCC(=O)OCC,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,OCC(=C)C1CC(O)C(O)(C)C1CO,O=CC1CC(OC)C(OC)C(OC)C1,O=C(OCCCC)C(=O)OCCCC,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OC(OC(=O)CCC)C)CCC,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,N=C1C=CN(C=2N=CNC12)CC=C(C)C
821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821
0.8650181065523732,1.0,0.8558909493793561,0.9337824222309804,0.8528257416028335,0.7055801128231611,0.6790247555760676,0.8612407210096064,0.8911888330509901,0.9377746753077787,0.9215059110142658,0.6745820604457969,0.9042910004280885,0.7209242331703756,0.886251510507964,0.6599836911033732,0.9325430007650903,0.7055703130536242,0.855551386932623,0.8727507464809001,0.8565336152539983,0.6423654917748532,0.784348720312065,0.8720080784185833,0.6547980407330928,0.6936894762287517,0.6142733586824004,0.5684839011876838,0.6335583228487329,0.5708694584153268,0.5304083273359123,0.44535053217188525,0.39157555774951947,0.3756913834697425
1.0,0.6533714995486016,0.6250338798024462,0.3271181757538212,0.253977855246615,0.253977855246615,0.2148766004935114,0.2088955462051816
InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3,InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3,InChI=1S/C14H27NO/c1-7-15(8-2)12(16)14(6)10-9-11(3)13(14,4)5/h11H,7-10H2,1-6H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3-5,13-14,16H,1,6-12,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,10-11,13-14,16H,1,4-9,12,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h8-11,13-14,16H,3-7,12,15H2,1-2H3,InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16)
225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484
CNP0047392,CNP0260670,CNP0069056,CNP0210986,CNP0151153,CNP0429254,CNP0207039,CNP0201035
C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO
nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan
O=C1N(CCCCC1)CCCCCCCC,OC1CC(N2C(C)CCC(C)C2C1)C(C)C,O=C(N(CC)CC)C1(C)CCC(C)C1(C)C,OC(CCCCCCCC=CC=C)C(N)C,OC(C=CCCCCCCCC=C)C(N)C,OC(CC=CCCCCCCC=C)C(N)C,OC(CC=CC=CCCCCCC)C(N)C,O=C(C=CCCCCCCC)NCC(C)C
777,777,777,777,777,777,777,777
1.0,0.7725406485597754,0.7550725643127945,0.571772329503318,0.5236598140586499,0.523200585318009,0.5002795351426975,0.4886523659152522
1.0,0.9902829670613864,0.9883091324204044,0.9168967500609396,0.8933812327442017,0.8846711134190588,0.8254416550466847,0.8036764092680679,0.7772355628333366,0.740397914720345,0.7369185504137561,0.7191649600672863,0.7183474683091532,0.7183279226543154,0.7150004668826672,0.7086034177517971,0.6749257708567977,0.6746637024578204,0.6727115513829135,0.671249858840326,0.6704971077776556,0.6653507408603069,0.6590242910974925,0.6480770372737022,0.6323529183989463,0.6239053012975143,0.6129509168218333,0.6061402074856856,0.6041756704160487,0.6006027711079465,0.5890261535969598,0.5799211039198063,0.5798793430252812,0.573441785790592,0.5734119106474408,0.5724530038952851,0.5371358829169348,0.5325237067593207,0.5325237067593207,0.5256366126304103,0.5086376037497271,0.5048870370692137,0.4969899394521038,0.4925415015317556,0.4792468665412248,0.4762370237909062,0.4729101613824004,0.4681534859077877,0.4599024629588659,0.454223948991783,0.4516696799171465,0.4438818078724647,0.4320655122098645,0.42788238589612,0.4225923298424408,0.4185824344822633,0.4150575452673498,0.4086469558356249,0.4075560538602667,0.4075560538602667,0.4055989482982277,0.4025050981642922,0.4025050981642922,0.3946431883189861,0.3867135096639908,0.3687108152171578,0.3654692102807437,0.3554437403246709,0.3490868602616548,0.3488489539059883,0.335198076357227,0.3339666810660941,0.3338318901210892,0.3313938844611853,0.3262929198740779,0.3213260364578834,0.314667257258711,0.3127105638029352,0.3124290463350258,0.3082851070270231,0.3046202400882286,0.3021118252516789,0.2952835467517321,0.2934181327933926,0.2927127934064512,0.2872869124051214,0.2796199250189661,0.2747468370279726,0.2732559981400589,0.2732559981400589,0.2732559981400589,0.2732559981400589,0.2649958389603494,0.2633565416112933,0.237905403912332,0.2247156848170328
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CNP0355112,CNP0292647,CNP0136413,CNP0228289,CNP0321110,CNP0078442,CNP0192851,CNP0330677,CNP0355000,CNP0173541,CNP0229485,CNP0339490,CNP0009406,CNP0111951,CNP0246458,CNP0260370,CNP0303379,CNP0076285,CNP0328320,CNP0236420,CNP0356205,CNP0355868,CNP0317008,CNP0159965,CNP0247404,CNP0118542,CNP0144317,CNP0262314,CNP0119173,CNP0078617,CNP0323418,CNP0350681,CNP0225564,CNP0303777,CNP0106358,CNP0107440,CNP0143882,CNP0187211,CNP0428983,CNP0329604,CNP0108219,CNP0344354,CNP0310362,CNP0268953,CNP0149833,CNP0203540,CNP0336818,CNP0434008,CNP0230196,CNP0147564,CNP0286163,CNP0140683,CNP0296732,CNP0156087,CNP0002925,CNP0178363,CNP0205346,CNP0231162,CNP0146365,CNP0334761,CNP0296503,CNP0136428,CNP0297277,CNP0347547,CNP0221828,CNP0214189,CNP0360428,CNP0430371,CNP0415205,CNP0105726,CNP0075384,CNP0324980,CNP0289094,CNP0229573,CNP0222853,CNP0213750,CNP0109566,CNP0316845,CNP0242035,CNP0170788,CNP0408437,CNP0233906,CNP0295974,CNP0133986,CNP0261606,CNP0359663,CNP0261218,CNP0172195,CNP0257823,CNP0275952,CNP0287634,CNP0318649,CNP0353677,CNP0152561,CNP0226950,CNP0268832
C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C10H15F3O2,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4,C12H16O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,Cinnamyl alcohols,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan
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)10-13(5)7-6-9(11(14)15-10)12(3,4)16-13/h8-10H,6-7H2,1-5H3,InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3,InChI=1S/C13H22O3/c1-9-7-11(15)8-13(9,16)12(3,4)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3,InChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3,InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3,InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h10-11,15H,4-8H2,1-3H3,InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h9,11,14H,4-8H2,1-3H3,InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(16-13)8-12(13,4)15/h5-6,9-10,14-15H,7-8H2,1-4H3,InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3
226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.15902606009,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564,226.156894564
CNP0381056,CNP0336014,CNP0241005,CNP0115197,CNP0284407,CNP0211400,CNP0168123,CNP0002804,CNP0418625,CNP0327747,CNP0341296,CNP0340287,CNP0150308,CNP0202333,CNP0189649,CNP0356913,CNP0142828,CNP0416104,CNP0410304,CNP0266555,CNP0239046,CNP0386769,CNP0274976,CNP0436306,CNP0085803,CNP0160478,CNP0195515,CNP0142459,CNP0111082,CNP0150207,CNP0023073,CNP0303514,CNP0355465,CNP0435394,CNP0124466,CNP0001238,CNP0310536,CNP0161887,CNP0435660,CNP0435928,CNP0377698,CNP0124848,CNP0187626,CNP0410142,CNP0120171,CNP0118141,CNP0246309,CNP0193250,CNP0268476,CNP0274210,CNP0072363,CNP0258054,CNP0203615,CNP0182859,CNP0398541,CNP0235511,CNP0152126,CNP0272165,CNP0029643,CNP0172374,CNP0137861,CNP0115439,CNP0221428,CNP0320399,CNP0284710,CNP0172977,CNP0355455
C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C16H20N+,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3
nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,Tetrahydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC1CC(C=CC=CCCC)CC(O)C1O,O=C(OC)CCC(=C)C1CCC(O)(C)C1C,O=C(OC)CC1CCC(O)C1CC=CCC,OC(C=CC1=C(C)C(O)C(O)CC1(C)C)C,OC1C=C(C)C(C=CC(O)(O)C)C(C)(C)C1,OC(C=CC1C(=CC(O)(O)CC1(C)C)C)C,O=C1C=C(C)C(CCC(O)CO)C(C)(C)C1,OC1C=C(C)C2(OC(O)(C)CC2)C(C)(C)C1,O=C1OC(CC=CCCCC(O)C)C(C)C1,O=CC=CCCCCCCCCC(=O)OC,O=C1OC(C=C1)CCCCCC(C)C(O)C,O=C(O)C(C)CC=CC(C)CC(C(=O)C)C,O=C(OC)CC=C(C)CCC1OC1(C)CC,O=C1C=C(C)C(CCC(O)C)C(C)(C)C1O,O=C1OC(CC=CC(O)CCCC)C(C)C1,O=C1OC(CC=CCC(O)CCC)C(C)C1,O=C(C=CC1C(C)CC(O)C(O)C1(C)C)C,O=C(CO)CCC1C(C)CC(=O)CC1(C)C,O=C1OC(C=CC(C)CC)C(C)C(O)C1C,O=C(OCC(=O)C1(C)CCC(C)C1(C)C)C,O=C(OC)CC1CCC(=O)C1CCCCC,O=C(OCC1C(=O)C(CCC1C)C(C)C)C,O=C1OC(C=C1)CCCCCC(O)(C)CC,O=C1OC(C=C1)CCCCCC(O)C(C)C,OC1CCC2(C)CC3OOC2(CC3)C1(C)C,OC(C)C1OC2(C(=C1)C(C)(C)CC(O)C2)C,O=C1OC(C=CC(CC)C(C)C)(C)CC1O,OC(C=C=C1C(O)(C)CC(O)CC1(C)C)C,O=C(OCC12COC(C)(CC1C)CC2C)C,O=C(OC)C1CCC(CCC(=O)CC)CC1,C=1C=CC(=CC1)CC[NH2+]CCC=2C=CC=CC2,OCC1=C(C=CC(O)C)C(C)(C)CC(O)C1,OCC=CCCC(O)C(O)CCC=CC=C,O=C1C(=C(C)C(O)(CCCCC)C1CO)C,O=C(C)CCC1=C(C)CC(O)CC1(C)CO,O=C(C=CC1C(O)(C)CC(O)CC1(C)C)C,O=C1CCC2OC(CCC2(C)C1)C(O)(C)C,O=C1OC(C=C1C(O)CCCCCCC)C,O=C1OC(CCCCCCC)C(O)C(=C1)C,O=C1OC(C(=C1)C)C(O)CCCCCCC,O=C1OC2(OC1C)CC(C)CCC2C(C)C,O=C(C(=CC(O)CC)CC)CCC(=O)CC,O=C(C(=CCC(O)C)CC)CCC(=O)CC,O=C1CC2C(COC2(OCC)C)C(C)(C)C1,O=C1C(=C(OC)C(O)C1(C)CC)C(C)CC,O=C(O)C(=CCCCCC)C(C(=O)CC)C,O=C1OC(CC(O)C1(C)CC=C)C(C)(C)C,O=C1C=C(C)C(O)(CCC(O)C)C(C)(C)C1,O=C1CC2(OC2)C(CCC(O)C)C(C)(C)C1,O=C1OC(CCC)C(C)C2OC(CC2)C1C,O=C(C1=COC(C)C(C)C1CO)C(C)CC,O=C(C(=CCCC)CC)CC(O)C(=O)CC,O=C1OC(=O)C(C1)CCCCCCCCC,OC1CC2C(C)CCC3COC1(C)C(O)C32,O=C(C=CC1(O)C(C)CC(O)CC1(C)C)C,O=C1CC(C)C(O)(C=CC(O)C)C(C)(C)C1,O=C(C)CCC(=O)C(C)(C)CCCC(=O)C,OC(C#CC1(O)C(C)CC(O)CC1(C)C)C,O=C1OC(C(C)C)C2(OC(C)(C)C1CC2)C,O=C(C(C)CC)C1COC2(OCC1C2C)C,O=C1C=C(C)C(O)(C1)C(C)(C)CCC(O)C,O=C(C=CC1(O)C(O)(C)CCCC1(C)C)C,OC(C=CC12OC2(C)CC(O)CC1(C)C)C,O=C(C)CCC1C2(OCC1(C)CC(O)C2)C,O=C1CC2(OCC(C)(C1)C2CCC(O)C)C,OC(C=CC12OC(CC1(O)C)CC2(C)C)C,O=C(CCC=CC)C(O)C(O)CCC=CC
802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802
1.0,0.9891541107858135,0.9642543010603737,0.9330457004059299,0.9166379534940114,0.9056295162829333,0.9110430501545945,0.889129861604444,0.8930233805046456,0.8808539289438526,0.8810429667783994,0.8257386065136175,0.8549861058061686,0.8466627060049368,0.8371023673740731,0.8353159940312608,0.8018240360239666,0.7729578821413278,0.8375967377226173,0.7932256332137666,0.7766786793216235,0.7798601108556144,0.8262455074559483,0.8219128599905928,0.7178293132464993,0.7687252550244354,0.7584292115044049,0.7079040710655701,0.7226161992356306,0.7040098361361293,0.6782865840972001,0.6913131114923894,0.6813967165825672,0.712383367463469,0.6947310453041229,0.6838276646874987,0.6617451753102225,0.7057281272589006,0.697537764778393,0.6968047559150778,0.6222100263500994,0.6488335844841578,0.6494835450226998,0.616762781318425,0.6649170465646014,0.6469439010144524,0.6397067852092714,0.6543265871198171,0.605834740961363,0.616397058984403,0.6190035993574887,0.6338403749999111,0.6091398777813065,0.5794408704022022,0.5961575980262518,0.5918704994298291,0.5571366160959895,0.5464498505506548,0.5775716813640881,0.5653606384249575,0.6037325805910098,0.5824479866915038,0.5675657366081258,0.5499749860620992,0.5491929236179323,0.5525779015281512,0.5480760420803721
1.0
InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2
CCMSLIB00010115574
Flavonoids
O=C1CC(c2ccccc2O)Oc2ccccc21
813
1.0
1.0,0.9194599198196356,0.9188259888070912,0.8486273100419791,0.8012901237757787,0.7720390775746793,0.7221445320955197,0.6967210737301639,0.6910541923736376,0.6898924827637835,0.6532827877716739,0.6439732845559828,0.5473211005125471,0.5443839421286149,0.5429600579496174,0.5211512069984907,0.5027031564709256,0.5007860231112866,0.5007860231112866,0.5007860231112866,0.4928745211521777,0.482916559962102,0.4711115540574565,0.4296052306123899,0.413372502751172,0.3929488675980559,0.3922985149943117,0.3635819181733225,0.3546194339666344,0.347496718314312,0.3231327461335693,0.3208768186330173,0.3199963149965666,0.3149956290505563,0.3005049358654542,0.2964380536351491,0.2883328954460848,0.2880809508221559,0.2738780809470292,0.2621050085445613,0.2474153965630285,0.2415616495508895,0.2260768403400499,0.2046295800171683,0.1924893651581623,0.1919419312980141,0.1908359073739639,0.1908233069851965,0.1900639355369756,0.1872590114901963,0.1867976568142698,0.1779498039018653,0.1700735122500776,0.1700735122500776,0.1668609275432209,0.1444309017376867,0.1441353941873533,0.1441353941873533,0.1391567829393575,0.1391567829393575,0.1391567829393575,0.1368159711251811,0.1368159711251811,0.1368159711251811,0.0
InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16),InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3,InChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16),InChI=1S/C13H18O4/c1-3-8-4-5-10-11(12(8)14)13(15)9(6-16-2)7-17-10/h7-8,12,14H,3-6H2,1-2H3,InChI=1S/C13H18O4/c1-4-6-9-7-10(16-3)8-11(14)12(9)13(15)17-5-2/h7-8,14H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,16-17H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3,InChI=1S/C13H18O4/c1-7-5-4-6-9-12(7,3)10-13(17-9,8(2)14)11(15)16-10/h7,9-10H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,15H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3,InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3,InChI=1S/C13H18O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h9,11H,1-4,6,8,10H2,(H,14,15)(H,16,17),InChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17),InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3,InChI=1S/C13H18O4/c1-5-6-8(14)9-10(15)7(2)11(16)13(3,4)12(9)17/h16-17H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)10(2)17-13(16)12(15)8-11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3,InChI=1S/C13H18O4/c1-4-5-6-9(14)12-10(15)7-11(17-3)8(2)13(12)16/h7,15-16H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3,InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C13H18O4/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,InChI=1S/C13H18O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-4,9,11,14,16H,5-7H2,1-2H3,InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-17-12-9-10(7-8-11(12)14)5-3-2-4-6-13(15)16/h7-9,14H,2-6H2,1H3,(H,15,16),InChI=1S/C14H14N4/c1-2-5-13-12(4-1)11(10-18-13)6-9-17-14-15-7-3-8-16-14/h1-5,7-8,10,18H,6,9H2,(H,15,16,17),InChI=1S/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3,InChI=1S/C13H18O4/c1-3-5-6-7-9-8-17-13(16)11(9)12(15)10(14)4-2/h4,6-7,10,12,14-15H,2-3,5,8H2,1H3,InChI=1S/C13H18O4/c1-9-4-5-10(11(15)6-9)13(7-14)8-16-12(2,3)17-13/h4-6,14-15H,7-8H2,1-3H3,InChI=1S/C13H18O4/c1-5-10(14)6-8(2)11-7-12(16-4)9(3)13(15)17-11/h6-7,10,14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3,InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3,InChI=1S/C13H18O4/c1-4-5-6-13(3)8-10(12(16)17-13)11(15)7-9(2)14/h4-6,9-10,14H,1,7-8H2,2-3H3,InChI=1S/C13H18O4/c1-3-7-10(13(16)17)8-5-6-9-12(15)11(14)4-2/h3-8,11-12,14-15H,2,9H2,1H3,(H,16,17),InChI=1S/C13H18O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6,9,14H,7H2,1-4H3,InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h7-8H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16),InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3,InChI=1S/C14H14N4/c1-2-12(14-10-16-6-8-18-14)4-3-11(1)13-9-15-5-7-17-13/h1-8,13-14H,9-10H2,InChI=1S/C13H18O4/c1-6(8(3)14)10-5-11(9(4)15)13(17)12(16)7(10)2/h5-6,8,14,16-17H,1-4H3,InChI=1S/C13H18O4/c1-8(2)6-9-10(14)7-11(15-3)13(17-5)12(9)16-4/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3,InChI=1S/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3,InChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-9H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3,InChI=1S/C13H18O4/c1-13(2,16)11(14)5-8-3-4-9-6-17-7-10(9)12(8)15/h3-4,11,14-16H,5-7H2,1-2H3,InChI=1S/C13H18O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-7,11-12,14-16H,1-3H3,InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)12(16)7-13(2,3)17/h4-6,8,14-15,17H,7H2,1-3H3,InChI=1S/C13H18O4/c1-9(14)12(15)7-6-10-4-3-5-13(16)11(10)8-17-2/h3-7,9,12,14-16H,8H2,1-2H3,InChI=1S/C13H18O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h7-8,14,16-17H,2-6H2,1H3,InChI=1S/C13H18O4/c1-15-11-9-13(17-3)12(16-2)8-10(11)6-4-5-7-14/h4,6,8-9,14H,5,7H2,1-3H3,InChI=1S/C13H18O4/c1-8(9(2)14)13(17-4)10-5-6-11(15)12(7-10)16-3/h5-8,13,15H,1-4H3,InChI=1S/C13H18O4/c1-15-11(9-14)6-4-10-5-7-12(16-2)13(8-10)17-3/h4-8,11,14H,9H2,1-3H3,InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12),InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5-6,8-9H,7H2,1-4H3,InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3,InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6-8H,1-5H3,InChI=1S/C13H18O4/c1-7(2)12(15)11-9(14)6-10(16-4)8(3)13(11)17-5/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3,InChI=1S/C13H18O4/c1-8(2)13(14)12-10(16-4)6-9(15-3)7-11(12)17-5/h6-8H,1-5H3,InChI=1S/C13H18O4/c1-6(2)10(14)9-11(15)7(3)13(17-5)8(4)12(9)16/h6,15-16H,1-5H3,InChI=1S/C13H18O4/c1-5-6-9(14)10-12(16)7(2)11(15)8(3)13(10)17-4/h15-16H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-6(2)10(14)9-12(16)7(3)11(15)8(4)13(9)17-5/h6,15-16H,1-5H3,InChI=1S/C13H18O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h4,15-16H,5-7H2,1-3H3
238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.121846448,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.121846448,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.117823688,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056
CNP0327145,CNP0231832,CNP0335184,CNP0359165,CNP0113002,CNP0237312,CNP0302688,CNP0193612,CNP0436035,CNP0130132,CNP0324915,CNP0357516,CNP0370185,CNP0265262,CNP0135467,CNP0110165,CNP0307389,CNP0112398,CNP0252070,CNP0292846,CNP0113097,CNP0000124,CNP0190190,CNP0170230,CNP0396105,CNP0254955,CNP0295417,CNP0141526,CNP0220115,CNP0352889,CNP0345075,CNP0339760,CNP0009573,CNP0308983,CNP0151208,CNP0419300,CNP0213468,CNP0146398,CNP0260150,CNP0070284,CNP0429850,CNP0400570,CNP0170608,CNP0299021,CNP0221301,CNP0210915,CNP0175586,CNP0414716,CNP0281586,CNP0356612,CNP0248505,CNP0276437,CNP0345373,CNP0414576,CNP0289805,CNP0311221,CNP0122314,CNP0252563,CNP0175875,CNP0232411,CNP0352818,CNP0189872,CNP0276554,CNP0372039,CNP0423204
C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C14H14N4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C14H14N4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C9H14N6O2,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,Organooxygen compounds,nan,nan,Benzene and substituted derivatives,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1=C(O)C=C(OC)C=C1CCCCC,O=C1OC(=CCCCC)C2=C1C(O)C(O)CC2,O=C(O)C1=CC(OC)=C(O)C(=C1)CC(C)(C)C,O=C1C(=COC2=C1C(O)C(CC)CC2)COC,O=C(OCC)C=1C(O)=CC(OC)=CC1CCC,O=C1C=C(O)C(C(O)=C1C(=O)CCCC)(C)C,O=C1OC(=CCCC)C2=C1C(OC)C(O)CC2,O=C1OC2C1(OC3CCCC(C)C32C)C(=O)C,O=C1OC(=C(C(O)=C1C)C)CC(=O)C(C)CC,O=C1OC2C(OC(=O)C2C1=C)CCCCCC,O=C1OC(=CC(O)=C1C)C(C(=O)C(C)CC)C,O=C1OC(=O)C(=C1C=CCCCCC(O)C)C,O=C(O)C=CC#CCCCCCCCC(=O)O,O=C(O)C1=CC(=O)CC(C)(C)C1CCC(=O)C,O=C(C1=C(O)C=C(OC)C=C1O)CCCCC,O=C1C(C(=O)CCC)=C(O)C(C(O)=C1C)(C)C,O=C(OC(C)C(O)C)C(O)CC=1C=CC=CC1,O=C(C1=C(O)C=C(OC)C(=C1O)C)CCCC,O=C(C1=C(O)C=C(OC)C(=C1O)C)C(C)CC,O=C(C1=C(O)C=C(OC)C(=C1O)C)CC(C)C,O=C(OCCCC)C(O)CC1=CC=C(O)C=C1,O=C1C2=C(CC(OC2)C=CC)CC(O)C1(O)C,O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC,O=C(O)CCCCCC1=CC=C(O)C(OC)=C1,N=1C=CC=NC1NCCC2=CNC=3C=CC=CC32,OCC(O)COC1=CC=C(C=C1OC)CC=C,O=C1OCC(C=CCCC)=C1C(O)C(O)C=C,OC1=CC(=CC=C1C2(OC(OC2)(C)C)CO)C,O=C1OC(=CC(OC)=C1C)C(=CC(O)CC)C,O=C1OC(C=CC(C)CO)=C(C(OC)=C1C)C,O=C(CC)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C,O=C1OC(C=CC=C)(C)CC1C(=O)CC(O)C,O=C(O)C(=CC=CCC(O)C(O)C=C)C=CC,OC1C2=CC(OC)=C(OC)C=C2OC(C)(C)C1,OC=1C=C(OC)C2=C(C1C)CC(OC2OC)C,O=C(C)CCC1=CC(OC)=C(OC)C(OC)=C1,O=C(O)CC1=CC=C(OCC(O)C(C)C)C=C1,O=C(C1=C(O)C=C(OC)C(C1=O)(C)C)C(C)C,O=C1C=C(OC)C(C(=O)C1C(=O)C(C)C)(C)C,N1=CC=NC(C2=CC=C(C=C2)C3N=CC=NC3)C1,O=C(C=1C=C(C(=C(O)C1O)C)C(C)C(O)C)C,OC=1C=C(OC)C(OC)=C(OC)C1C=C(C)C,O=C(C1=CC=C(O)C(=C1)CC(O)C(O)(C)C)C,O=C(OCC)CCC1=CC=C(OC)C(OC)=C1,O=C1OC(C)(C)C2CCC3(OC(=O)C1C2C3)C,O=C1OC(C=CC)C2OC(C=CC)C(O)CC12,OC=1C(=CC=C2C1COC2)CC(O)C(O)(C)C,OC(C1=CC=C2OC(C)(C)C(O)C(O)C2=C1)C,O=C(C1=CC(=CC=C1O)C(O)C)CC(O)(C)C,OC1=CC=CC(C=CC(O)C(O)C)=C1COC,O=C(C=1C=C(C(O)=CC1O)C)CCCCCO,OCCC=CC1=CC(OC)=C(OC)C=C1OC,O=C(C)C(C)C(OC)C1=CC=C(O)C(OC)=C1,OCC(OC)C=CC1=CC=C(OC)C(OC)=C1,O=C(NCC)C12NC=NN=C2N(C(=O)N1C)C,O(C=1C=C(C=CCOC)C=C(OC)C1OC)C,O(C=1C=C(C(OC)=C(OC)C1OC)CC=C)C,O(C=1C=C(C=CC)C(OC)=C(OC)C1OC)C,O=C(C1=C(O)C=C(OC)C(=C1OC)C)C(C)C,O=C(C=1C(O)=C(C(OC)=CC1OC)C)C(C)C,O=C(C=1C(OC)=CC(OC)=CC1OC)C(C)C,O=C(C=1C(O)=C(C(OC)=C(C1O)C)C)C(C)C,O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC,O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)C(C)C,O=C(C1=CC2(O)C3(OCC2(C)CC1(O)C3)C)C
951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951
1.0,0.8900608608412129,0.9403196775242916,0.7961801592035902,0.905914536147004,0.776393292660823,0.7740223327895847,0.6965970811676638,0.7193899379496875,0.709251779678835,0.702232149085471,0.708842925063232,0.6006233931404384,0.6411218541612063,0.7482852943686253,0.6383399857686518,0.6106236547625709,0.7334303820949692,0.7544108811435422,0.7544108811435422,0.6311699382279656,0.6451658306000989,0.7212501286723417,0.6806243570058041,0.523581720741474,0.5803036317089717,0.5647065583584858,0.5441717186910163,0.5391469369497688,0.5242631869168434,0.48760789587823844,0.5257244533560778,0.49467613415089545,0.5899662030950524,0.5932708540571033,0.6615622673108036,0.5197894867781154,0.5035514791467318,0.5034566917643819,0.44181344755477636,0.5182902450659077,0.5484893968510102,0.49921443280716815,0.5733586954860532,0.42486516623570475,0.4493068872463103,0.46038215534216903,0.4819594104101891,0.49385620178612966,0.453526043128656,0.4986337710979068,0.4917667960861629,0.5558680771036305,0.4732411343799227,0.3819234778182833,0.48054746589185365,0.5007319283244389,0.49432969519148545,0.5527563920388061,0.5527563920388061,0.563609635984556,0.550096171369981,0.548132133351352,0.5490740656481702,0.37377513951193037
1.0,0.9993514213027936,0.9923646158527604,0.9528242864674412,0.9525191546078524,0.9485647006309348,0.9436569305134296,0.9279176777826876,0.9072605962662468,0.9045575995431584,0.8804368323905403,0.8597797508740993,0.8423513532953824,0.831435690313524,0.8140190100038043,0.7624447937052762,0.7591032915968331,0.7511803791023131,0.7456181024042835,0.7342347546368173,0.6965869187537519,0.6520289744130929,0.628696600335868,0.6206246097904945,0.6206119797433668,0.6204480998479852,0.6150454600091536,0.6076045527860239,0.6044586998449494,0.6038176464908324,0.6033353081027059,0.6026833328167158,0.5969665542689032,0.5889263371132099,0.5808953826926848,0.5644262572429491,0.5588056808371626,0.5576271544396911,0.5436584500710369,0.5415188607634938,0.5396294729675143,0.5368271873632618,0.5334109686554572,0.5210795468443854,0.5190785223041926,0.5184154756166499,0.5174502604908224,0.5121537725349972,0.504608094457446,0.4689381322410331,0.4667021265141577,0.4525807377603772,0.4475582396540263,0.422192053391152
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254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.22268893609,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.22268893609,254.2245802,254.2245802
CNP0204286,CNP0135366,CNP0204690,CNP0272289,CNP0017632,CNP0306603,CNP0427557,CNP0307038,CNP0435243,CNP0252758,CNP0173044,CNP0436088,CNP0397657,CNP0319740,CNP0133644,CNP0260995,CNP0313496,CNP0429710,CNP0122829,CNP0243591,CNP0402177,CNP0195419,CNP0272144,CNP0293138,CNP0367708,CNP0208913,CNP0143800,CNP0323196,CNP0105547,CNP0286863,CNP0165597,CNP0250860,CNP0302921,CNP0286306,CNP0152601,CNP0110132,CNP0359527,CNP0126482,CNP0177107,CNP0109738,CNP0362475,CNP0270112,CNP0138261,CNP0076839,CNP0156024,CNP0420203,CNP0002669,CNP0292558,CNP0181076,CNP0062713,CNP0288341,CNP0431768,CNP0332192,CNP0079997
C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Organooxygen compounds,Fatty Acyls,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120,1120
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InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18),InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3,InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18),InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3,InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18),InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18),InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3,InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3,InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18),InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3,InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3,InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3,InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3,InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3,InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2,InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3,InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3,InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3,InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3,InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3,InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1,InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3,InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3
254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.22268893609,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.22268893609,254.2245802,254.2245802
CNP0017632,CNP0204286,CNP0135366,CNP0204690,CNP0306603,CNP0427557,CNP0272289,CNP0173044,CNP0307038,CNP0319740,CNP0435243,CNP0436088,CNP0260995,CNP0252758,CNP0397657,CNP0133644,CNP0122829,CNP0313496,CNP0402177,CNP0429710,CNP0243591,CNP0195419,CNP0272144,CNP0143800,CNP0293138,CNP0323196,CNP0208913,CNP0105547,CNP0286306,CNP0165597,CNP0367708,CNP0152601,CNP0286863,CNP0250860,CNP0302921,CNP0332192,CNP0126482,CNP0362475,CNP0156024,CNP0420203,CNP0110132,CNP0181076,CNP0431768,CNP0138261,CNP0270112,CNP0109738,CNP0177107,CNP0292558,CNP0076839,CNP0002669,CNP0062713,CNP0359527,CNP0079997,CNP0288341
C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,Fatty Acyls,nan,nan,Organooxygen compounds,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.2245802,254.22268893609,254.2245802,254.2245802,254.22268893609
CNP0204286,CNP0135366,CNP0204690,CNP0272289,CNP0017632,CNP0306603,CNP0427557,CNP0307038,CNP0435243,CNP0252758,CNP0173044,CNP0436088,CNP0319740,CNP0397657,CNP0260995,CNP0243591,CNP0122829,CNP0133644,CNP0429710,CNP0313496,CNP0402177,CNP0195419,CNP0272144,CNP0332192,CNP0367708,CNP0208913,CNP0323196,CNP0105547,CNP0143800,CNP0165597,CNP0293138,CNP0302921,CNP0286863,CNP0286306,CNP0250860,CNP0152601,CNP0110132,CNP0002669,CNP0076839,CNP0362475,CNP0126482,CNP0156024,CNP0062713,CNP0420203,CNP0177107,CNP0109738,CNP0138261,CNP0181076,CNP0270112,CNP0292558,CNP0431768,CNP0288341,CNP0079997,CNP0359527
C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2,C14H28N3O+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,Fatty Acyls,nan,Organooxygen compounds,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352,1352
0.9168418420839628,0.874938808289974,0.9569157521841928,1.0,0.8993129494756811,0.8857008516480246,0.8824461384253329,0.9863726013454895,0.9928432081958954,0.9758102745290765,0.9688437087372082,0.9753143155876143,0.9109418775951349,0.8518861368789675,0.8099425409371378,0.8194833632454672,0.9170800167751716,0.804380270091148,0.8158931499642225,0.8017577680475934,0.8840775271533093,0.8994464697770306,0.8683140842879589,0.7228262035442103,0.8636220836562838,0.7307506122428293,0.7641884551154057,0.763115899954646,0.6903105572511826,0.7625019369271896,0.7080364708481306,0.7602884631646931,0.759592890106074,0.747365295348951,0.6903509866604218,0.7295291284066855,0.7626572811487602,0.749720905471042,0.8407115725630568,0.9543340717351634,0.8024952868662615,0.9509461576780202,0.7137769792410189,0.9507661358385231,0.9098936919740083,0.9036459722153176,0.9059766465670765,0.9470083382951555,0.9177559125838183,0.9096747736255025,0.5419228466731529,0.5946195666913056,0.6850824492645375,0.49648859712256255
1.0,0.967415836570346,0.9488191671119974,0.8927408785474702,0.8475838024194825,0.834345536576986,0.8277399158151307,0.8072246808715049,0.8027556813591731,0.7907745768589982,0.7822320844514239,0.7655929268394833,0.7345427102349088,0.6799678957285847,0.6696254568009724,0.6687956972241266,0.666068544283868,0.6630670155026295,0.6595548157244759,0.6489935252547029,0.6343668401910678,0.6322173811786695,0.6131190277335614,0.6100796708658358,0.5379049447361224,0.5296529532709322,0.5104118609919986,0.465625347993163,0.3992387987110017,0.281969935079917,0.1939064123031206,0.1750828724653715,0.0965916294246123,0.0863722578429609
InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)
202.120509056,202.12264055209,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.121846448
CNP0251669,CNP0402623,CNP0253867,CNP0139369,CNP0147258,CNP0200197,CNP0220022,CNP0232136,CNP0326888,CNP0353648,CNP0071825,CNP0202412,CNP0350766,CNP0148281,CNP0190063,CNP0371182,CNP0435046,CNP0347417,CNP0341522,CNP0210946,CNP0071827,CNP0226683,CNP0284789,CNP0118615,CNP0259603,CNP0199486,CNP0121525,CNP0384862,CNP0054426,CNP0365924,CNP0031190,CNP0267112,CNP0425806,CNP0211164
C10H18O4,C13H16NO+,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C11H14N4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,Imidazopyridines
O=C(O)C=CC(O)CCCCCCO,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)CCCCCC(C)CC(=O)O,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C(OC)CCC(C(=O)OC)C(C)C,O=C(OC(=O)CCCCCCCO)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C(O)CCCCCCCC(=O)OC,O=C(OC)CC(C(=CC)CO)CCO,O=C1OC(CCC(O)C1C)CC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(C)CC(O)CCC(O)C1C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,O=C1OC(CCC1)CC(O)CC(O)C,OCC(=C)C1CC(O)C(O)(C)C1CO,OCC1COC2(OC(C)CCC2)C1O,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,OC1COC2CC(OCCCC)OC12,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=CC1CC(OC)C(OC)C(OC)C1,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OCC)CCCCC(=O)OCC,O=C(OCCCC)C(=O)OCCCC,O=C(OC(OC(=O)CCC)C)CCC,N=C1C=CN(C=2N=CNC12)CC=C(C)C
938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938
0.7327138346568752,0.6567654179963448,0.8534222059992582,0.8545076003858092,0.6597981475327923,0.7671956383326307,0.9507540211305305,1.0,0.9389824104336514,0.9519038308798266,0.6329375449506577,0.8636393699523296,0.6291725003050723,0.9616015169606547,0.7989564591147629,0.8243569296217647,0.9728807774429779,0.9601536319656147,0.8977589772107002,0.6973997395003975,0.8814147583519043,0.5766574117845996,0.6925413067709812,0.7031598324235366,0.5363439024844062,0.6143405285152347,0.8880178420259074,0.6158713384024461,0.5686206743227209,0.5102505875163356,0.5898384833951994,0.4513103234096591,0.37198451023470946,0.2965314590170919
1.0,0.9271520145275176,0.926076235070254,0.7981497595375151,0.7904266457557549,0.7814584668610997,0.7739132855260508,0.7728375060687871,0.7647301976315759,0.7618128585044722,0.7391962107586489,0.6893603349451459,0.6289823446946327,0.6198713406680751,0.6058518110949379,0.6024178803616808,0.5980924225413178,0.5975365811008342,0.5913853001469701,0.5877452650844678,0.5630906545064658,0.4582514840774941,0.4395512415835774,0.3225776270620671,0.3094964013407461,0.2766913854270276,0.2272788244606322,0.2078798391310821
InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3,InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15),InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13),InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3,InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14),InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3,InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3,InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912
CNP0087070,CNP0087258,CNP0122116,CNP0197820,CNP0328756,CNP0242414,CNP0316277,CNP0377383,CNP0117038,CNP0292095,CNP0258901,CNP0376827,CNP0141293,CNP0155089,CNP0189349,CNP0367591,CNP0208171,CNP0249063,CNP0395608,CNP0163162,CNP0110341,CNP0246150,CNP0196051,CNP0190787,CNP0368019,CNP0340407,CNP0110338,CNP0255762
C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CCC(C(=O)O)CCCCCC,O=C1OC(CO)CC1C(O)CCCCC,O=C1OC(CO)CC1C(O)CCC(C)C,OC1OC2CCC(CC)CC2(O)C(O)C1,O=C(O)C1CC(C)C(O)C(O)C1C(C)C,O=C1OC(C)(C(O)C1C)C(O)C(C)CC,O=C1OCC(CO)C1C(O)CCCCC,O=C1OCC(CO)C1C(O)CCC(C)C,O=C(O)C=C(OC)CC(O)CCCCC,O=C(O)CCCCCCCCCC(=O)O,O=C(C)CC1OC(CCC)CC(O)C1O,O=C(OCC)CCC(=O)OCCC(C)C,O=C(O)C(C)C1OC(CC1)CC(O)CC,O=C(O)CCCCCCCC(=O)OCC,O=C(OC)CCCCCCCC(=O)OC,O=C(OCC)CC1(O)CCOC(C)(C)C1,O=C1OC(CCC(O)C1C)CC(O)CC,OCCC1OC2OC(CC2C1)C(O)CC,O=C(OC=CCCC(CO)C(O)CC)C,O=C(O)CCCC1COC(C1)C(O)CC,O=C1OC(C)(C(C)C1)C(C)(CO)CCO,O=C1OC(CCC(O)CC(O)CC)C1C,O=C(OC(C(=O)OCCCC)C)CCC,O=C(OC)C(C)C1OC(CC1)CC(O)C,OCCC1COC2OC(CC21)C(O)CC,OC(=CCC(C)C(O)C)C(O)C(=C)CO,O=C(CCC(C)C(O)C)C(O)C(=C)CO,O=C(OC(C)(C)C)CC(=O)OC(C)(C)C
846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846
1.0,0.9672575978231871,0.9667281334131202,0.9002692692891061,0.8965756907972451,0.8952496288828811,0.8926660300846949,0.8921365656746274,0.884619668172109,0.8833664327274516,0.874012374625591,0.8484294963740555,0.8210240512877546,0.8157884960702666,0.808378273294674,0.8059090819888871,0.8069306435083194,0.8010146204171698,0.7981765716930338,0.7992800419716457,0.7880115822641177,0.7380394201772996,0.7255320321632884,0.6699577615136806,0.6592187413152103,0.6422363540769473,0.6195312373071145,0.6102023610869857
1.0,0.9192638295216664,0.8997515422566483,0.8522796891005555,0.8247250266863856,0.8080352823059469,0.8051916941454723,0.7980584169548297,0.7876797777312825,0.7809287715335786,0.7809287715335786,0.7715483430136377,0.739982039321946,0.6677169291716242,0.637834238627274,0.6341793680823752,0.629645215113752,0.4971182612212828
InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h2,4,15H,3,5-13H2,1H3,InChI=1S/C14H26O3/c1-13(2)6-9-10(7-13)14(3,4-5-15)8-11(16)12(9)17/h9-12,15-17H,4-8H2,1-3H3,InChI=1S/C14H26O3/c1-10(12(15)16)6-7-11-13(2,3)8-5-9-14(11,4)17/h10-11,17H,5-9H2,1-4H3,(H,15,16),InChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1,InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h12-13,15H,2-11H2,1H3,InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h7,9,15H,1-6,8,10-13H2,(H,16,17),InChI=1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h6,8,13,15H,2-5,7,9-12H2,1H3,(H,16,17),InChI=1S/C14H26O3/c1-13(2,17)9-6-8-14(3)7-4-5-10(15)11(14)12(9)16/h9-12,15-17H,4-8H2,1-3H3,InChI=1S/C17H23N/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2/p+1,InChI=1S/C14H26O3/c1-4-5-6-7-14(10-12(15)16)8-9-17-13(2,3)11-14/h4-11H2,1-3H3,(H,15,16),InChI=1S/C14H26O3/c1-11(2)5-6-14(9-12(15)16)7-8-17-13(3,4)10-14/h11H,5-10H2,1-4H3,(H,15,16),InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3,InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3,InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17),InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-13(15)11-12-14(16)17-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3,InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3,InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3
242.188194692,242.188194692,242.188194692,242.19032618809,242.188194692,242.188194692,242.188194692,242.188194692,242.19032618809,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692
CNP0196105,CNP0138975,CNP0109171,CNP0304871,CNP0403529,CNP0264070,CNP0153280,CNP0255711,CNP0024732,CNP0291076,CNP0328784,CNP0380785,CNP0018335,CNP0241941,CNP0273581,CNP0164037,CNP0007327,CNP0288014
C14H26O3,C14H26O3,C14H26O3,C17H24N+,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C17H24N+,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3
nan,nan,nan,nan,Lactones,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,Fatty Acyls,Keto acids and derivatives,nan,nan,nan
O=C(OC)CCCCC=CCCCCCCO,OCCC1(C)CC(O)C(O)C2CC(C)(C)CC21,O=C(O)C(C)CCC1C(O)(C)CCCC1(C)C,C(C=CC1[N+]2=C(CCCC2)C3CC13)=CC(=CC)C,O=C1OC(CCCCCCCCC)CC(O)C1,O=C(O)CCCCCCCCCC=CCCO,O=C(O)CCC=CCC(O)CCCCCCC,OC1CCCC2(C)CCC(C(O)C12)C(O)(C)C,C=CCC1C=2C=CC=CC2CC3(CCCCC3)[NH2+]1,O=C(O)CC1(CCOC(C)(C)C1)CCCCC,O=C(O)CC1(CCOC(C)(C)C1)CCC(C)C,O=C(CC)CC1OC(CCCCC)C(O)CC1,O=CCCCCCCCCCCCC(=O)OC,O=C(O)CCCCC(=O)CCCCCCCC,O=C(OCC)CCC(=O)CCCCCCCC,OC(C=CC1(O)C(O)(C)CC(C)CC1(C)C)C,O=C(OC1CC(C)CCC1C(C)C)CC(O)C,O=C(OC(=O)CCCCCC)CCCCCC
965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965
1.0,0.7907811552055741,0.8452013018506933,0.7166623693220494,0.8670673686177633,0.9567833205029909,0.9476154098293692,0.7352898827193131,0.676284604339494,0.8385527254697438,0.8385527254697438,0.8144472304729762,0.8344431445052222,0.7311658542176189,0.7858612179610637,0.7780067910181934,0.7651139385900714,0.7180866222969985
1.0,0.9442200574728794,0.9421088582798706,0.8847901202892265,0.8456190165079881,0.8276124637131361,0.826730039933658,0.8265945274900469,0.7713536779227587,0.7625348436591981,0.7470859068576254,0.7153462984710527,0.7113765362002663,0.7083204459030775,0.6805555979289137,0.6804410630238263,0.670383526578533,0.6698484215179881,0.6497928768584719,0.6488277501992477,0.6353595009559553,0.6339407079350119,0.6285895530296302,0.6196371273724713,0.6169618429537098,0.6117966800100981,0.6116420276682645,0.6112516871404264,0.5985289496236433,0.5975441359358076,0.5771876905741787,0.5693265513256668,0.5618355609763315,0.4987438588098661,0.4978603478229522,0.4926340435477977,0.4859407964051406,0.4799660027448973,0.4738554100487136,0.4550554481809826,0.432313090119554,0.4178879220869386,0.4168907839828899
InChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,14H,2-5,7,9-12H2,1H3,InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15),InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15),InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9,11-12,14,16H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3,InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h8,11-12,14-16H,5-7H2,1-4H3,InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h12H,1-11H2,(H,15,16),InChI=1S/C13H24O3/c1-9(2)11(7-12(14)15)10-5-6-16-13(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,14,15),InChI=1S/C13H24O3/c1-3-4-6-9-12(14)10-7-5-8-11-13(15)16-2/h3-11H2,1-2H3,InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3,InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3,InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3,InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5-6,9-11,14-16H,7-8H2,1-4H3,InChI=1S/C13H24O3/c1-4-12(13(14)16-5-2)10-6-8-11(15-3)9-7-10/h10-12H,4-9H2,1-3H3,InChI=1S/C13H24O3/c1-4-5-6-7-8-13(15)10-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3,InChI=1S/C13H24O3/c1-4-5-6-13(9-11(14)15)7-8-16-12(2,3)10-13/h4-10H2,1-3H3,(H,14,15),InChI=1S/C13H24O3/c14-13-9-7-5-3-1-2-4-6-8-10-15-11-12-16-13/h1-12H2,InChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3,InChI=1S/C13H24O3/c1-11(2)9-5-6-12(11,3)13(15,8-16-4)10(9)7-14/h9-10,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O3/c1-3-4-5-6-7-9-12(14)10-8-11-13(15)16-2/h3-11H2,1-2H3,InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3,InChI=1S/C13H24O3/c1-12-5-3-11(10(9-12)4-7-14)13(2,16-12)6-8-15/h10-11,14-15H,3-9H2,1-2H3,InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9,11,14-16H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-8(2)10(7-6-9(3)14)11-12(16-11)13(4,5)15/h8,10-12,15H,6-7H2,1-5H3,InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h3-11H2,1-2H3,InChI=1S/C13H24O3/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h12H,2-11H2,1H3,InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3,InChI=1S/C13H24O3/c1-3-5-6-9-12(14)10-7-8-11-13(15)16-4-2/h3-11H2,1-2H3,InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3,InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3,InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3,InChI=1S/C13H24O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h8-12,14H,5-7H2,1-4H3,InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(14)12(3,4)16-13/h8-11,14H,6-7H2,1-5H3,InChI=1S/C13H24O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9-10,14-16H,5,7-8H2,1-4H3,InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3,InChI=1S/C13H24O3/c1-9-5-6-13(16-9)11(2,3)7-10(14)8-12(13,4)15/h9-10,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O3/c1-11(2)10-5-7-12(3,16-11)9-13(10,15)6-4-8-14/h10,14-15H,4-9H2,1-3H3,InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(16-13)12(3,4)14/h8-11,14H,6-7H2,1-5H3,InChI=1S/C13H24O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h9-10,14-15H,5-8H2,1-4H3
228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628
CNP0332831,CNP0143123,CNP0244641,CNP0387230,CNP0369835,CNP0285431,CNP0118505,CNP0017740,CNP0376526,CNP0320441,CNP0362362,CNP0117730,CNP0183107,CNP0106207,CNP0028384,CNP0047695,CNP0139622,CNP0180461,CNP0127605,CNP0136156,CNP0092072,CNP0207879,CNP0274894,CNP0135741,CNP0196449,CNP0002941,CNP0002572,CNP0270843,CNP0158431,CNP0279106,CNP0381484,CNP0208298,CNP0387764,CNP0103943,CNP0263823,CNP0335258,CNP0316653,CNP0227890,CNP0076683,CNP0333724,CNP0099790,CNP0200000,CNP0338192
C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Keto acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,Fatty Acyls,nan,nan,nan,nan
O=C(OC)CCCCCCCC=CCCO,O=C(O)CCC=CCC(OC)CCCCC,O=C(O)CCCC=CC(OC)CCCCC,O=C(CO)CCC1C(C)CC(O)CC1(C)C,OC(C=CC1C(C)C(O)C(O)CC1(C)C)C,O=C1CC(C)C(CCC(O)CO)C(C)(C)C1,OC1C(=C(CCC(O)C)C(C)(C)CC1O)C,O=CCCCCCCCCCCCC(=O)O,O=C(O)CC(C(C)C)C1CCOC(C)(C)C1,O=C(OC)CCCCCC(=O)CCCCC,O=C(OC)CC1CCC(O)C1CCCCC,OCC1CC(O)CC(C)(C)C1C=CC(O)C,O=C1OC(CC1)CCCCCC(O)(C)CC,O=C(OC)C1OC1CCCCCCCCC,OC(C=CC1C(O)(C)CC(O)CC1(C)C)C,O=C(OCC)C(CC)C1CCC(OC)CC1,O=C(OC(C)CCC(=O)CCCCCC)C,O=C(O)CC1(CCOC(C)(C)C1)CCCC,O=C1OCCOCCCCCCCCCC1,O=C(OC(CC)C(C)CC(C(=O)CC)C)C,OCC1C2CCC(C)(C1(O)COC)C2(C)C,O=C(OC)CCCC(=O)CCCCCCC,OC1CC(O)C2(C)CCCC(C)(C)C2C1O,OCCC1CC2(OC(C)(CCO)C1CC2)C,OCC1=C(CCC(O)C)C(C)(C)CC(O)C1,OCC1OC2(OC1)CC(C)CCC2C(C)C,OC1COC2(OC1)CC(C)CCC2C(C)C,O=C(C)CCC(C(C)C)C1OC1C(O)(C)C,O=C(OC)CCC(=O)CCCCCCCC,O=CCCCCCCCCCC(=O)OCC,O=C1CC(CO)C(CCC(O)C)C(C)(C)C1,O=C(OCC)CCCCC(=O)CCCCC,O=C(OC1CC(C)CCC1C(C)C)C(O)C,OC(C=CC1(O)C(C)CC(O)CC1(C)C)C,OC1C=C(C)C(O)(CCC(O)C)C(C)(C)C1,O=C(C(C)CC)C1COC(C)C(C)C1CO,OC1C2OC(OC1(C)C)(C)CCC2C(C)C,OC(C=CC1(O)C(O)(C)CCCC1(C)C)C,O=C(OCC1OC1)CCCCCCCCC,OC1CC(O)(C)C2(OC(C)CC2)C(C)(C)C1,OCCCC1(O)CC2(OC(C)(C)C1CC2)C,OC(C)(C)C1OC2(OC1C(CC2)C(C)C)C,OC(C)CCC12OC2(C)CC(O)CC1(C)C
856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856
1.0,0.9104593433673759,0.9195112668363756,0.7996869283070794,0.7753577525742001,0.7753648896849491,0.7579932157734164,0.8074943721188027,0.8767381540868799,0.8864861528446791,0.7998811070873091,0.7273668701905489,0.9895731941017512,0.7960978852013785,0.7153901284266254,0.879360513794185,0.9546329986399585,0.8313586418132491,0.7708812317117109,0.9608545861836982,0.665250907834247,0.7915205304950326,0.6698968057988032,0.697935011697403,0.6764713331396527,0.6638858516856609,0.6690809543631648,0.7424649150283146,0.7825557923711742,0.9246494089691852,0.6608384466472327,0.881868185286709,0.803257737509329,0.6532231772259848,0.6437836544724037,0.7248984458990861,0.6051939743755838,0.6327609883085207,0.6862576033686434,0.6146929758556762,0.605353698975957,0.5693195238506034,0.5996258368224682
1.0,0.9443602603947596,0.9435840274946492,0.9283239661398528,0.9275858632864586,0.9182073749802782,0.8720969668395646,0.8567912028993977,0.8451747095303102,0.8415786805395432,0.7932963179075829,0.7924520728522091,0.7906039300008161,0.7859467111693934,0.7699958894263697,0.7128950912244819,0.7101635578301067,0.6895469563860857,0.6890254223809553,0.6881925979688225,0.6854290875563782,0.6602581556071042,0.6224306203521204,0.6181489091295624,0.6172544407196869,0.5967110106786354,0.572522319021812,0.5685918120287029,0.5591277734188469,0.5569990318357086,0.5502537461569649,0.4900573149948424,0.4721328143377268,0.4713270951138634
InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6,8,12H,2-5,7,9-10H2,1H3,InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h7,9,12H,2-6,8,10H2,1H3,InChI=1S/C11H20O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,9,12H,4-5,7-8H2,1-3H3,InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14),InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h6,8,12H,1-5,7,9-10H2,(H,13,14),InChI=1S/C11H20O3/c1-3-4-5-6-7-10(13)11(14)8-9(2)12/h3-6,9-14H,7-8H2,1-2H3,InChI=1S/C11H20O3/c1-11(2,14)5-3-4-8-6-9(8)7-10(12)13/h8-9,14H,3-7H2,1-2H3,(H,12,13),InChI=1S/C11H20O3/c1-3-6-11(9-12)7-4-5-8-14-10(2)13/h5,8,11-12H,3-4,6-7,9H2,1-2H3,InChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14),InChI=1S/C11H20O3/c1-6(2)11-5-7(11)10(3,14-4)8(12)9(11)13/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h10H,1-9H2,(H,13,14),InChI=1S/C11H20O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-2-3-4-7-10(12)8-5-6-9-11(13)14/h2-9H2,1H3,(H,13,14),InChI=1S/C11H20O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O3/c1-9-10(14-9)7-5-3-2-4-6-8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13),InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14),InChI=1S/C14H18N/c1-14-10-6-5-9-13(14)15(2)12-8-4-3-7-11(12)14/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-10-4-3-8(9(13)7-10)11(2,14-10)5-6-12/h8-9,12-13H,3-7H2,1-2H3,InChI=1S/C11H20O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h3-9H2,1-2H3,InChI=1S/C11H20O3/c1-8(2)9-4-6-11(13,7-5-9)10(12)14-3/h8-9,13H,4-7H2,1-3H3,InChI=1S/C14H18N/c1-14(2)11-7-3-4-8-12(11)15-10-6-5-9-13(14)15/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h8,10H,5-7H2,1-4H3,InChI=1S/C11H20O3/c1-9(2)6-5-10(3,14)11(9,4)8(13)7(6)12/h6-8,12-14H,5H2,1-4H3,InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3,InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3,InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3,InChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3,InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3,InChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3,InChI=1S/C11H20O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h10H,2-9H2,1H3,InChI=1S/C11H20O3/c1-9-3-2-6-11(13-9)7-4-10(14-11)5-8-12/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-9-4-2-6-11(13-9)7-3-5-10(8-12)14-11/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3
200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445
CNP0286839,CNP0218428,CNP0251925,CNP0388665,CNP0273167,CNP0355160,CNP0432624,CNP0101530,CNP0159289,CNP0177357,CNP0102682,CNP0362470,CNP0330201,CNP0231836,CNP0262619,CNP0244204,CNP0164990,CNP0239774,CNP0227503,CNP0286384,CNP0051213,CNP0117942,CNP0111454,CNP0381417,CNP0124975,CNP0017938,CNP0363254,CNP0206573,CNP0395352,CNP0224295,CNP0276438,CNP0324344,CNP0314619,CNP0113531
C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan
O=C(OC)CCCCCCC=CCO,O=C(OC)C=CCCCCCCCO,O=C(OC)C(=CCCC(C)CCO)C,O=C(O)CCCCCCCC(O)C=C,O=C(O)CCCCCCCC=CCO,OC(C)CC(O)C(O)CC=CC=CC,O=C(O)CC1CC1CCCC(O)(C)C,O=C(OC=CCCC(CO)CCC)C,O=C(O)C=CCC(O)CCCCCC,OC1C(O)C2(CC2C1(OC)C)C(C)C,O=CCCCCCCCCCC(=O)O,O=C1OC(CO)CC1CCCCCC,O=C(O)CCCCC(=O)CCCCC,OCC1CCC2CC(OC12)C(O)CC,O=C(O)CCCCCCCC1OC1C,O=C(O)CCC(=O)CCCCCCC,C=1C=CC2=C(C1)[N+](=C3CCCCC23C)C,OCCC1(OC2(C)CCC1C(O)C2)C,O=C(OC)CCCC(=O)CCCCC,O=C(OC)C1(O)CCC(CC1)C(C)C,C=1C=CC2=C(C1)[N+]3=C(CCCC3)C2(C)C,O=C(OC)CC(CCC(=O)C)C(C)C,OC1C(O)C2(C)C(O)(C)CC1C2(C)C,O=C(OCCC(=O)CCCCCC)C,O=C(OC1(C)CCOC(CCC)C1)C,O=C(OCC)CCC(=O)CCCCC,C=1C=CC2=C(C1)C=C3C[N+](C)(C)CC3C2,O=C1OC(C)C(O)C1CCCCCC,OCC(=CC=CC)C(O)C(O)CCC,O=C1CC(C)C(O)(CCO)C(C)(C)C1,O=CCCCCCCCC(=O)OCC,OCCC1OC2(OC(C)CCC2)CC1,OCC1OC2(OC(C)CCC2)CCC1,OC1CCC2(OC(C)CCC2)OC1C
806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806
1.0,0.9430255734950711,0.8985199274906823,0.8562106722299054,0.9608370268292401,0.8217788487149577,0.7806386790645827,0.7361055414877986,0.9041318925555748,0.7267354770468537,0.7479655350863664,0.7940326792810194,0.7439863111125061,0.7115396569550942,0.7962806251306328,0.7031752052130787,0.5984126053202236,0.686899521924041,0.7443079887524441,0.741766813511566,0.5867994625827435,0.7247214274309237,0.6049659203224195,0.7371729371297867,0.676279368505696,0.7169046540814,0.5336497814481419,0.6946640911389648,0.6388294519341112,0.6198468664682596,0.7090827691975484,0.5620683767288871,0.551786242652866,0.5501688920855662
1.0,0.9962536173597464,0.986541472658898,0.9250057496957744,0.8691674183171366,0.7449539262865676,0.731248660065551,0.7108452550498013,0.6563359471127561,0.6563359471127561,0.6435723475753642,0.6158494966612438,0.6104326966005271,0.597018648052484,0.578199429308937,0.5587702714955131,0.5587702714955131,0.5587702714955131,0.5387829063485513,0.52650067642166,0.5162617023308536,0.5112822168925768,0.4845917891326585,0.4735063153300873,0.3946284761956921,0.3650506392050299,0.181286809368333
InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19),InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h9,11,17H,1-8,10,12-15H2,(H,18,19),InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(19-3)16(17)18/h5,7,14-15H,4,6,8-13H2,1-3H3,(H,17,18),InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19-2)16(17)18/h10-11,15H,3-9,12-14H2,1-2H3,(H,17,18),InChI=1S/C16H30O3/c1-12(11-14(17)19-5)7-8-13-15(2,3)9-6-10-16(13,4)18/h12-13,18H,6-11H2,1-5H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-15-13-14(11-12-17)16(18)19-15/h14-15,17H,2-13H2,1H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16(18)19/h14H,3-13H2,1-2H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-4-5-6-7-9-12-15(18-2)13-10-8-11-14-16(17)19-3/h8,10,15H,4-7,9,11-14H2,1-3H3,InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-11-14(17)15-12-10-13-16(18)19-15/h14-15,17H,2-13H2,1H3,InChI=1S/C16H30O3/c1-13(2)11-15(5,18)7-8-16(6,12-14(3)4)19-10-9-17/h13-14,17-18H,9-12H2,1-6H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19-2/h3-14H2,1-2H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-2/h3-14H2,1-2H3,InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482
CNP0277312,CNP0181497,CNP0407336,CNP0202361,CNP0191645,CNP0252269,CNP0421828,CNP0311471,CNP0179783,CNP0429905,CNP0225868,CNP0275063,CNP0177032,CNP0215052,CNP0197087,CNP0017694,CNP0214228,CNP0294262,CNP0287283,CNP0145487,CNP0073794,CNP0232624,CNP0234732,CNP0244117,CNP0289522,CNP0154558,CNP0366817
C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan
O=C(O)CCCCCCCC=CCCCCCCO,O=C(O)CCCCCCCCCCCC=CCCO,O=C(O)CCCCCC=CCCCCCCCCO,O=C(O)CCCCCCC=CC(O)CCCCCC,O=C(O)CCCCCC=CC(O)CCCCCCC,O=C(O)CCCCCCCCCC(=O)CCCCC,O=C(O)CCCCCCCCC(=O)CCCCCC,O=C(O)CCCCCCCC(=O)CCCCCCC,O=C(O)C(OC)CCCC=CCCCCCC(C)C,O=C(O)C(OC)CCCC=CCCCCCCCC,O=C(OC)CC(C)CCC1C(O)(C)CCCC1(C)C,O=C(O)CCCCCCC(=O)CCCCCCCC,O=C(O)CCCCCC(=O)CCCCCCCCC,OCCC1C(O)(C)CCC2C(C)(CO)CCCC12C,O=C1OC(CCCCCCCCCC)CC1CCO,O=C(O)CCCC(=O)CCCCCCCCCCC,O=C(O)CCC(=O)CCCCCCCCCCCC,O=C(O)C(C)CC(=O)CCCCCCCCCCC,O=C(O)C(=O)CCCCCCCCCCCCCC,O=C(OC)CCC=CCC(OC)CCCCCCC,OCC1C(C)(CO)CCC2C(C)(C)C(O)CCC12C,O=C1OC(CO)(CCCCCCCCC)CCC1C,O=C1OC(CCC1)C(O)CCCCCCCCCC,OCCOC(C#CC(O)(C)CC(C)C)(C)CC(C)C,O=C(OC)CCCC(=O)CCCCCCCCCC,O=C(OC)CCC(=O)CCCCCCCCCCC,O=C(OC(=O)CCCCCCC)CCCCCCC
1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089
1.0,0.9365210401578151,0.9950032902054271,0.8976591862215025,0.8769282451429614,0.7468588609942369,0.7417705451459894,0.7341954300460258,0.7220259430866268,0.7220259430866268,0.7396063437216195,0.6989266205876927,0.6969155403831018,0.6010876192631144,0.7272272180120323,0.6454425858545032,0.6447000716730767,0.6447000716730767,0.6363591566086407,0.6826568829341483,0.5711052139493609,0.6555036296172225,0.655979946182114,0.4517746284465472,0.6200396774760848,0.6075759591756584,0.701059746790048
1.0
InChI=1S/C4HCl3N2O2/c5-1-2(9(10)11)4(7)8-3(1)6/h8H
213.910360312
CNP0307675
C4HCl3N2O2
Allyl-type 1,3-dipolar organic compounds
O=N(=O)C1=C(Cl)NC(Cl)=C1Cl
2019
1.0
1.0,0.9505945967944686,0.9473518346633734,0.9412999907518628,0.9363503895445788,0.9261373756428346,0.9195600254724902,0.8958192533401153,0.8943682521479702,0.8891608145659151,0.8825242764822504,0.8758941571612973,0.8428027692541661,0.8406440614780604,0.8383885094456047,0.8378357283315409,0.8210859533747443,0.8202726602917957,0.8156089655499412,0.8112324685796914,0.8092803396526125,0.8080890978835464,0.8075531994432587,0.8062175168000998,0.8047929578392675,0.8000808578431413,0.7987787667578193,0.7984092686857894,0.7976160209042089,0.7933798539048466,0.7882349686525714,0.7807030658066084,0.7743784702064053,0.7719488385259006,0.7656392427793935,0.7564882333678016,0.7564882333678016,0.7564882333678016,0.7564882333678016,0.7564803458514292,0.7497020456084461,0.7471316540849265,0.7434462427036942,0.7350346862901685,0.7301981249662334,0.7254416930033976,0.7235687634447032,0.7186335679890444,0.7174423435852892,0.7168575668871313,0.7138137310420235,0.7080850963316743,0.7025616038316369,0.7013989693366717,0.6989912662283896,0.6959305813881599,0.6833113156443448,0.670949840933897,0.6420029094795432,0.6323071729769235,0.6239918354075583,0.6079819043837181,0.5905214468820724,0.5882378873583908,0.5776028455748661,0.5772524516339993,0.5485715563728999,0.4437663829722995,0.3979216985428508,0.3880963830725039,0.3494532301384329,0.2627477178247084
InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3,InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3,InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3,InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3,InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3,InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3,InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3,InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3,InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3,InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3,InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3,InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3,InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3,InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15),InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3,InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3,InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3,InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3,InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3,InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13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208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.143644512,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988
CNP0028008,CNP0306646,CNP0233198,CNP0273182,CNP0089552,CNP0273065,CNP0138974,CNP0343619,CNP0300645,CNP0308010,CNP0114795,CNP0040895,CNP0403107,CNP0095832,CNP0361370,CNP0428810,CNP0305639,CNP0316997,CNP0351150,CNP0218693,CNP0407109,CNP0129625,CNP0145961,CNP0171293,CNP0139946,CNP0178691,CNP0111409,CNP0239507,CNP0312260,CNP0167581,CNP0155444,CNP0215079,CNP0269169,CNP0347534,CNP0205660,CNP0130362,CNP0140238,CNP0199089,CNP0396277,CNP0359289,CNP0197012,CNP0108782,CNP0188717,CNP0207098,CNP0003420,CNP0145869,CNP0365023,CNP0293084,CNP0156797,CNP0104239,CNP0275449,CNP0173706,CNP0048639,CNP0184417,CNP0423822,CNP0123041,CNP0340681,CNP0174253,CNP0017601,CNP0282323,CNP0370971,CNP0343774,CNP0068469,CNP0362463,CNP0053733,CNP0434770,CNP0352084,CNP0340986,CNP0278462,CNP0179349,CNP0133015,CNP0358295
C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C9H16N6,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2
nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(C#C)OC1CC(C)CCC1C(C)C,O=C(OC(C=C)CC=CCC=CCC)C,OC1=CC=CC(=C1COC)CCCCC,O=CCCC1(C(=C)C2CC1CC2CO)C,O=CCCC1(C(=C)C2CCC1C2OC)C,OC(C)C1OC2(C=CCC(C2=C1)(C)C)C,O=CC1=CC2CCC(C(C)C)C1C2CO,OC=1C=C(C=C(OC)C1C)CCCCC,O=C(OCC(=CC(C=C)C(=C)C)C)CC,OC(C=CC=CCC(O)C)CC=CC=C,O=C1C(C=CCC1(C)C)(C=CC(O)C)C,OC1C=C2C(C=CCC2(C)C)(C)C1(O)C,OCC1=CC=C(C=C1)C(O)CCCCC,OC1(OC)C2C(=C)C3(C)CCCC(C2)C13,O=C1C=CC(C)(C)C2CCC(OC12C)C,O=C1C(=C(C)C(O)(C1=C)CCCCC)C,OC1=CC=C(OCCCCCCC)C=C1,O=C1C(=C(OC(C)C1C)C(=CCC)C)C,O=C(O)C1CCC(C)C2CCC(=C)CC12,OC=1C=C(OC)C=C(C1)CCCCCC,OC(C1=CC=C(C=C1)C(C)CC)C(O)C,OC1C=C2C(OC1C)(C=CCC2(C)C)C,O=C1C(=C(C=CC(O)C)C(C)(C)CC1)C,O=C(OC)CCC1(C)C2CC3C(C2)C31C,OC(CC=1C=CC=CC1)C(O)C(C)CC,O=C(C=CC)C1=C(C)CC(O)CC1(C)C,O=C1C=C(C(=CCC(O)C)C(C)(C)C1)C,O=C1CC2(OC(C)CC=C2C(C)(C)C1)C,O=C(C=CC)C1=C(C)C(O)CCC1(C)C,O=C1C=C(C)C(C=CC(O)C)C(C)(C)C1,OC=1C=C(C=C(O)C1CCCCCC)C,O1C(C)CC2OC23C1(C=CCC3(C)C)C,O1C2(OC3(CC2)C1(C=CCC3(C)C)C)C,O=C1C(=C(CCC(=O)C)C(C)(C)CC1)C,O=C1C=C(C)C(CCC(=O)C)C(C)(C)C1,O=C(C=CC1=C(C)C(O)CCC1(C)C)C,O=C(C=CC1=C(C)CCC(O)C1(C)C)C,O=C(C=CC1=C(C)CC(O)CC1(C)C)C,OC(C#CC1=C(C)CC(O)CC1(C)C)C,O1C(=CC=C1C2(OC(CC2)C(C)C)C)C,O=C(C=CC12OC2(C)CCCC1(C)C)C,OC=1C=C(C=C(O)C1CCCC)CCC,O=C(C=CC1C(=CC(O)CC1(C)C)C)C,O=C1C=C2C(O)(C)C(C)CCC2(C)CC1,O=C1CC(C)C2(OC(=CC2)C)C(C)(C)C1,O=C(OC1C(=CCC(C(=C)C)C1)C)CC,O=C1C=C2C(C)CCC(C(C)C)C2(O)C1,O=C(C1=CC2(C)C(C)C(O)CCC2C1)C,O1CC2=CCCC(C)(C)C32OC1(C)CC3,O=C1CC2OC2(C)CCC3C1CC3(C)C,OC=1C=C(O)C=C(C1)CCCCCCC,O=C(C)CCC(C=1OC=C(C1)C)C(C)C,O=C(OCC)C=C1C2CCC(C2)C1(C)C,O=C1C=C2C(CCC(C)C2(O)C1)C(C)C,O=C(OCCC1=CCC2CC1C2(C)C)C,O=C(OC1C2C(=CCC1C2(C)C)C)CC,O=C1CCC(C)(C)C23OC(C)(CC2)C13C,O1C=C(C=C1C)C2(OC(CC2)C(C)C)C,O=C(OC)CC=CCC=CCC=CCC,O=C1C=C(C)C2(OC(C)CC2)C(C)(C)C1,OC1C2CCCC1C34OC4(CCCC3)C2,O=C1C2C(C)(C)CCCC2(C)C3OC13C,O1CCOC1C=C2C3CCC(C3)C2(C)C,O=C1C2CCCC1C3(O)CCCCC3C2,O(CCC=1C=CC=CC1)C(OCCC)C,N=C1NC2(NC(=N)N3CCCC32N1)CC,O=C(OCC)C1=CC2(C)CCC1C2(C)C,O=C(C#CCC(C)C)C=C(O)CC(C)C,O=C(C=CC1C(=O)C(C)CC(C)(C)C1)C,O=C(C=C(C)C)CC(=CCCC(=O)C)C,O=C(C=CC1C(C)CC(=O)CC1(C)C)C,O=CC(=CCC(C=CC(=O)C)C(C)C)C
700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700,700
0.9957896109982416,0.9716255219740809,0.9712097775165031,0.9717985930894968,0.9701186931047951,0.9702760108377126,1.0,0.9448477420150627,0.9339028858541386,0.9412142212478557,0.9730756423599242,0.9324052009536551,0.9509512628326361,0.8915301711206837,0.937906550694467,0.9632602103471503,0.8684282320697294,0.9022972224068506,0.9048258631858794,0.8991834376083171,0.912682574457698,0.8947708258014414,0.973655669363587,0.886312466970371,0.9537652203862503,0.9514038576867168,0.9646112474881746,0.9060122103602251,0.9536173841171882,0.9805710346263292,0.8872843774244406,0.8658755416793488,0.8522664112565328,0.958204401158828,0.9700106758284099,0.898120372032214,0.9078488259984292,0.9055910780791225,0.8500830688675722,0.8646290099699612,0.8781426868942167,0.8523890573946551,0.9004277891192644,0.9010799051135743,0.8639218441161021,0.870549721641888,0.8761509921105182,0.8811811603958328,0.8232693388890059,0.8422057062197891,0.8441770283906486,0.8087654617415286,0.8370889814149667,0.8627561676681875,0.8463261693429177,0.8420893471109928,0.8205202760199696,0.8087985018237015,0.7774800311185788,0.8436347026007508,0.7550017933252391,0.7708829171112139,0.7431324232959163,0.7396911108686481,0.7852679694088088,0.7043285036648782,0.779979873091582,0.643778029986676,0.7034308123100771,0.6662783682025837,0.6858126029797328,0.5742315219387426
1.0,0.8723702622978959,0.8588214892473263,0.782370298083633,0.7620264531188767,0.7448169454559869,0.7383890191235464,0.7226235203684546,0.7188902426041159,0.6876824186521466,0.6669170936434498,0.6648721961815196,0.6644643140778992,0.6404289132028532,0.6280322562886802,0.5970202796004767,0.5684404203691504,0.5476575229893682,0.5464310370045454,0.5461042825274426,0.5452767367935104,0.5409573000086236,0.5398592496860429,0.5360515859126261,0.5331136336403492,0.5178221547203139,0.5016891365858832,0.5010995584264432,0.4961129952873902,0.491425381632124,0.485851191952016,0.4758208323735409,0.4635950276570543,0.4570348093795255,0.4521776209420831,0.3949046266448072,0.3883656455077174,0.3837969112517205,0.3770489122314887,0.3717471804996216,0.3280639402761804
InChI=1S/C15H28O4/c1-11(2)7-5-3-4-6-8-14(17)13-9-12(10-16)19-15(13)18/h11-14,16-17H,3-10H2,1-2H3,InChI=1S/C15H28O4/c1-11(2)6-5-8-14(3,17)12-7-9-15(4,18)13(10-16)19-12/h6,12-13,16-18H,5,7-10H2,1-4H3,InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3,InChI=1S/C15H28O4/c1-9(2)10-4-6-14(3)11(17)5-7-15(19,8-16)13(14)12(10)18/h9-13,16-19H,4-8H2,1-3H3,InChI=1S/C15H28O4/c1-10-11(5-7-13(10,2)17)15(4)8-6-12(19-15)14(3,18)9-16/h10-12,16-18H,5-9H2,1-4H3,InChI=1S/C15H28O4/c1-7-15(17,8-2)14(5)10-9-11(12(16)18-6)13(3,4)19-14/h11,17H,7-10H2,1-6H3,InChI=1S/C15H28O4/c1-8(2)14-10(4)13(18)7-9(3)11(16)5-6-12(17)15(14)19/h7-8,10-19H,5-6H2,1-4H3,InChI=1S/C15H28O4/c1-13-6-4-7-14(2,18)12(13)11(17)10(5-8-13)15(3,19)9-16/h10-12,16-19H,4-9H2,1-3H3,InChI=1S/C15H28O4/c1-4-6-9-18-15(17)11(3)14-8-7-13(19-14)10-12(16)5-2/h11-14,16H,4-10H2,1-3H3,InChI=1S/C15H28O4/c1-11(8-9-16)6-5-7-12(2)13(17)10-14(18)15(3,4)19/h7-8,13-14,16-19H,5-6,9-10H2,1-4H3,InChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3,InChI=1S/C15H28O4/c1-13(2)10-4-7-15(19,9-17)11(8-16)14(10,3)6-5-12(13)18/h10-12,16-19H,4-9H2,1-3H3,InChI=1S/C15H28O4/c1-10(13(16)17)6-5-8-15(4,19)12-7-9-14(3,18)11(12)2/h10-12,18-19H,5-9H2,1-4H3,(H,16,17),InChI=1S/C15H28O4/c1-13(2,18)7-9-5-6-14(3)11(9)15(4,19)8-10(16)12(14)17/h9-12,16-19H,5-8H2,1-4H3,InChI=1S/C15H28O4/c16-15(17)10-8-6-4-2-1-3-5-7-9-14-13-18-11-12-19-14/h14H,1-13H2,(H,16,17),InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3,InChI=1S/C15H28O4/c1-10(8-12(3)14(17)19-6)7-11(2)9-15(5,18)13(4)16/h8,10-11,13,16,18H,7,9H2,1-6H3,InChI=1S/C15H28O4/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,12-13,16-18H,5-7,9-10H2,1-4H3,InChI=1S/C15H28O4/c1-9-6-12(17)13-11(9)7-10(15(3,19)8-16)4-5-14(13,2)18/h9-13,16-19H,4-8H2,1-3H3,InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3,InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-14(4,18)10-5-6-11(16)13(10,3)9-15/h10-11,16-19H,5-9H2,1-4H3,InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3,InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3,InChI=1S/C15H28O4/c1-12(2,17)10-6-9-13(3)7-5-8-14(4,18)15(13,19)11(10)16/h10-11,16-19H,5-9H2,1-4H3,InChI=1S/C15H28O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(2,18)12(11)7-13(9)17/h9-13,16-19H,4-8H2,1-3H3,InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3,InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)8-6-10(16)15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3,InChI=1S/C15H28O4/c1-3-18-14(16)12-10-8-6-5-7-9-11-13-15(17)19-4-2/h3-13H2,1-2H3,InChI=1S/C15H28O4/c1-6-15(5,19)10-12(16)9-11(2)7-8-13(17)14(3,4)18/h6,9,12-13,16-19H,1,7-8,10H2,2-5H3,InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3,InChI=1S/C15H28O4/c1-10-5-6-11(9-12(10)16)15(4,19)8-7-13(17)14(2,3)18/h5,11-13,16-19H,6-9H2,1-4H3,InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3,InChI=1S/C15H28O4/c1-6-14(4,18)9-7-10-15(5,19)11-8-12(16)13(2,3)17/h6-7,10,12,16-19H,1,8-9,11H2,2-5H3,InChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3,InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3,InChI=1S/C15H28O4/c1-8-5-6-10(16)15(4)11(17)7-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3,InChI=1S/C15H28O4/c1-9(2)10-4-5-15(8-18)12(7-17)13(10)11(6-16)14(15,3)19/h9-13,16-19H,4-8H2,1-3H3,InChI=1S/C18H25NO/c1-10-6-13-11(2)7-12-4-5-18(13,8-10)16-15(12)17(16,3)14(19)9-20/h4-5,9-10,12-16H,2,6-8,19H2,1,3H3/p+1,InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3,InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1,InChI=1S/C15H28O4/c1-5-14(3,18)10-8-13(17)15(4,19)9-6-7-12(2)11-16/h5,7,13,16-19H,1,6,8-11H2,2-4H3
272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.198759376,272.20089087209,272.198759376,272.20089087209,272.198759376
CNP0226469,CNP0373498,CNP0354834,CNP0239827,CNP0072304,CNP0298361,CNP0178840,CNP0246154,CNP0436504,CNP0132862,CNP0354828,CNP0223112,CNP0087185,CNP0091976,CNP0363469,CNP0416003,CNP0132124,CNP0434993,CNP0360002,CNP0202421,CNP0434736,CNP0137691,CNP0283388,CNP0166022,CNP0354829,CNP0144654,CNP0236150,CNP0211894,CNP0369344,CNP0406094,CNP0072813,CNP0135241,CNP0321220,CNP0054838,CNP0145846,CNP0431210,CNP0284270,CNP0187262,CNP0115561,CNP0026924,CNP0239879
C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C18H26NO+,C15H28O4,C18H26NO+,C15H28O4
nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(CO)CC1C(O)CCCCCCC(C)C,OCC1OC(CCC1(O)C)C(O)(C)CCC=C(C)C,OCC(O)(C)C1CC(O)C(O)(C)C2CCC(C)C2C1,OCC1(O)CCC(O)C2(C)CCC(C(O)C12)C(C)C,OCC(O)(C)C1OC(C)(CC1)C2CCC(O)(C)C2C,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(CC)CC,OC1C=C(C)C(O)CCC(O)C(O)C(C(C)C)C1C,OCC(O)(C)C1CCC2(C)CCCC(O)(C)C2C1O,O=C(OCCCC)C(C)C1OC(CC1)CC(O)CC,OCC=C(C)CCC=C(C)C(O)CC(O)C(O)(C)C,OC(CCC1(OC(C=C)(C)CCC1O)C)C(O)(C)C,OCC1C(O)(CO)CCC2C(C)(C)C(O)CCC12C,O=C(O)C(C)CCCC(O)(C)C1CCC(O)(C)C1C,OC1CC(O)(C)C2C(CCC2(C)C1O)CC(O)(C)C,O=C(O)CCCCCCCCCCC1OCCOC1,O=C(C)CCC(C=CC(O)(CO)CCCO)C(C)C,O=C(OC)C(=CC(C)CC(C)CC(O)(C)C(O)C)C,OCC=C(C)CCC(O)C1(OC(CC1)C(O)(C)C)C,OCC(O)(C)C1CCC(O)(C)C2C(O)CC(C)C2C1,OCC(O)(C)C1CCC(O)(C)C2CCC(O)(C)C2C1,OC1CCC2C(O)(C)CCC(O)(CC12C)C(O)(C)C,OC(CCC(O)(C=C)C)C1(OC(CC1)C(O)(C)C)C,OC1CC(O)(C)C2CCC(O)(C)C2CC1C(O)(C)C,OC1C(CCC2(C)CCCC(O)(C)C12O)C(O)(C)C,OCC(O)(C)C1CCC(O)(C)C2CC(O)C(C)C2C1,O=C(OC)CCCCCCCCCCCC(=O)OC,OC1CCC2(C)CCC(C(O)C2C1(O)C)C(O)(C)C,O=C(OCC)CCCCCCCCCC(=O)OCC,OC(C=C(C)CCC(O)C(O)(C)C)CC(O)(C=C)C,OC(CCC(=C)C1CCC(O)(C)C(O)C1)C(O)(C)C,OC1C(=CCC(C1)C(O)(C)CCC(O)C(O)(C)C)C,OC1C2C(CCC2(O)C)C(O)(C)CCC1(O)C(C)C,OC(CCC(O)(C=CCC(O)(C=C)C)C)C(O)(C)C,OC1CC(O)C2(C)CCC(C(O)C2C1C)C(O)(C)C,OC1CCC(O)(C)C2C(O)C(CCC12C)C(O)(C)C,OC1C(CC(O)C2(C)C(O)CCC(C)C12)C(O)(C)C,OCC1C2C(CCC(CO)(C2CO)C1(O)C)C(C)C,O=CC([NH3+])C1(C)C2C3C=CC4(CC(C)CC4C(=C)C3)C21,OC1CCC(O)(C)C2CC(O)(CCC12C)C(O)(C)C,O(C1=CC=C2C(=C1)C34CCCCC4C(C2)[NH+](C)CC3)C,OCC(=CCCC(O)(C)C(O)CCC(O)(C=C)C)C
1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118
0.8968609905617,0.745293013023452,0.7764869362643108,0.7687762726859434,0.6886914786984026,0.7623008551394517,0.738900718586852,0.7431438026918207,0.7981821724837977,0.6570116847741317,0.6388986107524397,0.7260306431730945,0.9269039934048537,0.6803886427077114,0.7961453370390801,0.7195529712089626,0.683899313874323,0.6103695738305878,0.6302234957132488,0.6423254848115564,0.6419704524231171,0.5968018874595475,0.632744615275,0.6631010004760686,0.6367522567558112,1.0,0.6483588757126013,0.8883146544054843,0.5859706315765514,0.6007317211170834,0.6051654899075032,0.6000875381441916,0.5690675846283859,0.6364092446496149,0.6343254211926902,0.6255599056956452,0.5700044817354666,0.5073487290235659,0.6110398618227365,0.443858913919521,0.5554438040812116
1.0,0.9977134198072692,0.9931830768859632,0.8896100589782013,0.8562845426172209,0.847841203692062,0.8356327854082319,0.8316448630505825,0.7825719716057107,0.7696993497501075,0.7696993497501075,0.7696993497501075,0.768925750329598,0.768925750329598,0.7573225602617661,0.754989469484028,0.727024976858223,0.7192352933927543,0.7191320197061805,0.7191320197061805,0.7191320197061805,0.7162997043148677,0.7157220761801382,0.709935328344488,0.7063827373880173,0.703345286691797,0.703345286691797,0.703345286691797,0.703345286691797,0.6996658707800927,0.6651547461362112,0.664238081900903,0.664238081900903,0.6609676996899628,0.6593094087283087,0.6556220170629655,0.6445995284622291,0.6439133667126095,0.6114363949296272
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-13(2)12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16),InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16),InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16),InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16),InChI=1S/C14H28O2/c1-4-12(2)8-6-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-6-10(2)7-11(3)8-12(4)9-13(5)14(15)16/h10-13H,6-9H2,1-5H3,(H,15,16),InChI=1S/C14H28O2/c1-12(2)8-7-10-13(3)9-5-6-11-14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-6-7-8-11(2)9-12(3)10-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-5-6-7-9-12(2)10-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-3-5-7-9-13-10-11-14(16-13)15-12-8-6-4-2/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)16-14(3)15/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-5-7-12(2)8-6-9-13(3)10-11-14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-14(15)16-13(3)5-2/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,2-13H2,1H3,InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-6-11(2)10-12(3)8-7-9-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3,InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136
CNP0273459,CNP0218041,CNP0227243,CNP0262703,CNP0359154,CNP0189761,CNP0313932,CNP0078137,CNP0346968,CNP0141781,CNP0169550,CNP0245672,CNP0027527,CNP0210866,CNP0263071,CNP0328765,CNP0126145,CNP0294670,CNP0114177,CNP0204455,CNP0236979,CNP0186393,CNP0308441,CNP0096224,CNP0433198,CNP0076649,CNP0134339,CNP0288450,CNP0297370,CNP0003070,CNP0241889,CNP0002721,CNP0326716,CNP0280181,CNP0309732,CNP0284530,CNP0126724,CNP0294728,CNP0359123
C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2
Fatty Acyls,nan,nan,Fatty Acyls,nan,Fatty Acyls,nan,Dioxolanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan
O=C(O)CC(C)CCCCCCCCCC,O=C(O)C(C)CCC(C)CCCCCCC,O=C(O)CCCCCCCCC(C)CCC,O=C(O)CCCCCCCCCCCCC,O=C(O)CCC(C)CCCCCCC(C)C,O=C(O)C(C)CCCC(C)CCCC(C)C,O=C(O)CCC(C)CCCCCC(C)CC,O1CC(OC1CCCCCCCCCC)C,O=C(O)C(C)CC(C)CC(C)CC(C)CC,O=C(OC)CCCCC(C)CCCC(C)C,O=C(OC)C(C)CC(C)CC(C)CCCC,O=C(OC)C(C)CCCCCCCCCC,O=C(OC)CCCCCCCCCC(C)C,O=C(OC)CCCCCCCCCCCC,O=C(OCC)CCCCCCCCCCC,O=C(OC)C(C)CCCC(C)CCCCC,O=C(OC)C(C)CCCCCC(C)CCC,O(CCCCC)C1OC(CCCCC)CC1,O=C(OCCCCCCCCCCCC)C,O=C(OC(C)CCCCCCCCCC)C,O=C(OCCCCCCCCCCC)CC,O=C(OCCCCCCCCCC)CCC,O=C(OC)CC(C)CCCCCCCCC,O1CCC(OC1CCCCC)CCCCC,O=C(OC)CCC(C)CCCC(C)CCC,O=C(OCC(C)C)CCCCCCCCC,O=C(OCC(C)C)CCCCCCC(C)C,O=C(OCCCC)CCCCCCCCC,O=C(OC(C)CC)CCCCCCCCC,O=C(OCCCCCCC)CCCCCC,O=C(OC(C)CCCCCC(C)CC)CC,O=C(OCCCCCCCCC)CC(C)C,O=C(OCCCCCCCCC)C(C)CC,O=C(CCO)CCCCCCCCCCC,O=C(OC)CCCCCCCCC(C)CC,O=C(OCCC(C)C)CCCCCCCC,O=C(OC)C(C)CCCC(C)CC(C)CC,O=C(OCCCCCCCC)CCCCC,O=C(OCCCCCC)CCCCCCC
1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309
0.8293849900279352,0.8285557199040623,0.8269127081927375,0.789350059105105,0.7772639511397418,0.7742018198667481,0.7697742137085596,0.7438888757226098,0.750530739206896,0.8612372179950045,0.8612372179950045,0.8612372179950045,0.8609566580175704,0.8609566580175704,0.9638622504367717,0.8559024109022157,0.8457605762368177,0.6880963044121213,0.9759064247799873,0.9759064247799873,0.9928529208724715,1.0,0.8416613725984591,0.6890257951329087,0.838274290587666,0.9594941000016344,0.9594941000016344,0.9751431494276496,0.9594941000016344,0.9749199910275704,0.9732770754759261,0.9811189005286091,0.9811189005286091,0.6810272884931764,0.8212022870721739,0.9578354329335841,0.815867479979385,0.9756049692779102,0.9622756057702854
1.0,0.9373879523114864,0.935138081611056,0.935128023130336,0.9341012415735346,0.8896800749228378,0.888032650074554,0.8848041576803443,0.878453299462715,0.8757416804449919,0.8521803562279676,0.8224874994775819,0.8141887884978869,0.8119212028998163,0.8087659449756311,0.8065640448476984,0.8026305692885228,0.7784916940570716,0.7545115679200678,0.7415239544552394,0.7380323546855599,0.7223934975639973,0.7165390889246066,0.6970514172632839,0.6783712330641142,0.6363860654745568,0.6198182593638598,0.5943426596057841,0.5410376287479777,0.4870547155729278,0.4577552627773164,0.4502547041912421,0.3777660206352272,0.3576124655140721
InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14),InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3
202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.121846448,202.120509056,202.12264055209,202.120509056,202.120509056
CNP0220022,CNP0350766,CNP0200197,CNP0353648,CNP0071825,CNP0190063,CNP0371182,CNP0326888,CNP0148281,CNP0251669,CNP0147258,CNP0347417,CNP0071827,CNP0232136,CNP0139369,CNP0121525,CNP0435046,CNP0210946,CNP0341522,CNP0284789,CNP0031190,CNP0226683,CNP0202412,CNP0253867,CNP0118615,CNP0259603,CNP0054426,CNP0365924,CNP0199486,CNP0211164,CNP0384862,CNP0402623,CNP0267112,CNP0425806
C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C11H14N4,C10H18O4,C13H16NO+,C10H18O4,C10H18O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Dioxanes,nan,Imidazopyridines,nan,nan,nan,nan
O=C(OC(=O)CCCCCCCO)C,O=C(OC)CC(C(=CC)CO)CCO,O=C(OC)CCC(C(=O)OC)C(C)C,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C1OC(CCC(O)C1C)CC(O)C,O=C(O)C=CC(O)CCCCCCO,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(CCC1)CC(O)CC(O)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)CCCCCC(C)CC(=O)O,O=C1OC(CCC(O)CC(O)C)C1C,O=C1OC(C)CC(O)CCC(O)C1C,OC1OCC2C(CC(O)C2(O)C)C1C,O=C1OC(C)CCC(O)C(O)CCC1,OCC1COC2(OC(C)CCC2)C1O,O=C(OCC)CCCCC(=O)OCC,OCC(=C)C1CC(O)C(O)(C)C1CO,O=C(O)CCCCCCCC(=O)OC,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,O=CC1CC(OC)C(OC)C(OC)C1,OC1(OC2(C)CCC1(OC2(O)C)C)C,OC1COC2CC(OCCCC)OC12,N=C1C=CN(C=2N=CNC12)CC=C(C)C,O=C(O)C(OC(=O)CC(C)C)C(C)C,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(OCCCC)C(=O)OCCCC,O=C(OC(OC(=O)CCC)C)CCC
617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617
0.7399211376729767,0.4661995739800395,0.6723279971821047,0.5569901445610751,0.4193201135809539,0.9600239535839041,1.0,0.5042621829012537,0.5572980458514905,0.41472906721978775,0.3935505777687181,0.5607126087855087,0.5547256943861926,0.5241161421232162,0.6772562115865762,0.5731444195868622,0.5690835902431686,0.4173611532190327,0.552907056073491,0.3973898782400875,0.5906274280692253,0.37983325797304296,0.9648522358887128,0.5743432029053489,0.5323315965241159,0.3565924116028275,0.4522395244131432,0.36017223402141435,0.3396761090002578,0.3021427838429031,0.3440721634151589,0.2964976202288673,0.3135366347134873,0.3103515988571821
1.0,0.835637030228144,0.8105362511615564,0.8059854695211819,0.7877520196627368,0.7780750600010548,0.7505329981614065,0.7402630761244212,0.7271083402852423,0.7116442040619874,0.68309846702775,0.6496078349387343,0.6367120725756013,0.5358235528572157,0.4264698275960883,0.4264698275960883
InChI=1S/C14H26O4/c1-9-7-10(15)8-14(2,3)11(9)5-6-12(16)13(17)18-4/h9-12,15-16H,5-8H2,1-4H3,InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3,InChI=1S/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1,InChI=1S/C14H26O4/c1-2-6-11(15)7-4-3-5-8-13-9-12(16)10-14(17)18-13/h11-13,15-16H,2-10H2,1H3,InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11-13,15-16H,2-10H2,1H3,InChI=1S/C14H26O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3,InChI=1S/C14H26O4/c1-3-10(2)6-4-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3,InChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16),InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3,InChI=1S/C14H26O4/c1-8(2)9-4-7-14(18)10(15)5-6-13(3,17)12(16)11(9)14/h8-12,15-18H,4-7H2,1-3H3,InChI=1S/C14H26O4/c1-9(12(15)16-7)10-8-11(13(2,3)4)18-14(5,6)17-10/h9-11H,8H2,1-7H3,InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3,InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1,InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
258.183109312,258.183109312,258.18524080809,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.18524080809,258.183109312,258.183109312,258.183109312
CNP0304146,CNP0236260,CNP0320517,CNP0145059,CNP0430105,CNP0309708,CNP0291570,CNP0077923,CNP0166855,CNP0113357,CNP0338038,CNP0167373,CNP0079990,CNP0293960,CNP0050189,CNP0401449
C14H26O4,C14H26O4,C17H24NO+,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C17H24NO+,C14H26O4,C14H26O4,C14H26O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan
O=C(OC)C(O)CCC1C(C)CC(O)CC1(C)C,O=C1OC(CCCCCCCCC)CC(O)C1O,O1CC2C(C=C(C)C(C1C3=CC=C[N+](=C3)C)C2C)C,O=C1OC(CCCCCC(O)CCC)CC(O)C1,O=C1OCC(CO)C1C(O)CCCCCCCC,O=C1OCC(CO)C1C(O)CCCCCC(C)C,O=C1OCC(CO)C1C(O)CCCCC(C)CC,O=C(O)CC1OOC(CC)(CCCC)CC1CC,O=C(OCC(O)C)OC1CC(C)CCC1C(C)C,OC1CCC(O)(C)C(O)C2C(CCC12O)C(C)C,O=C(OC)C(C)C1OC(OC(C1)C(C)(C)C)(C)C,O=C(OC)CCCCCCCCCCC(=O)OC,OC1=CC=C2C(=C1)C34CCCCC4C(C2)[NH+](C)CC3,O=C(OCC)CCCCCCCCC(=O)OCC,O=C(OCCCC)CCCCC(=O)OCCCC,O=C(OCC(C)C)CCCCC(=O)OCC(C)C
1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058
0.9332581487281563,0.5535948413686557,0.3733128058503507,0.6210271829458882,0.6099808377787926,0.6079485805036878,0.6021644750096196,0.41005116052603907,0.44192108540026653,0.4037855222132286,0.4507167855875795,1.0,0.3331878938722687,0.8549895156722417,0.5635619513061848,0.5828892355104537
1.0,0.938070284812898,0.9120804639920448,0.9118186585974228,0.8930884254761448,0.8890502196762603,0.8883573618153976,0.8880602714696384,0.8838953501501905,0.8582012717191452,0.8364663001414662,0.8270525015147783,0.8011088975900361,0.7914967532126638,0.7870576817694518,0.7665937769538227,0.7526162608957306,0.7371849318924916,0.7044603844102251,0.6671995483476869,0.6226060515145423,0.6028260696145665,0.5982513356070727,0.5950969455812714,0.5819091047827815,0.5483821595197651,0.3817727046927843,0.3042314930823327
InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3,InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3,InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13),InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14),InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15),InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3,InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3,InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3,InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3,InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912
CNP0197820,CNP0087070,CNP0087258,CNP0122116,CNP0141293,CNP0117038,CNP0189349,CNP0155089,CNP0208171,CNP0316277,CNP0377383,CNP0163162,CNP0367591,CNP0328756,CNP0249063,CNP0258901,CNP0110341,CNP0242414,CNP0376827,CNP0395608,CNP0190787,CNP0368019,CNP0110338,CNP0246150,CNP0292095,CNP0340407,CNP0196051,CNP0255762
C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4
nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC1OC2CCC(CC)CC2(O)C(O)C1,O=C(O)CCC(C(=O)O)CCCCCC,O=C1OC(CO)CC1C(O)CCCCC,O=C1OC(CO)CC1C(O)CCC(C)C,O=C(O)C(C)C1OC(CC1)CC(O)CC,O=C(O)C=C(OC)CC(O)CCCCC,O=C(OC)CCCCCCCC(=O)OC,O=C(O)CCCCCCCC(=O)OCC,O=C1OC(CCC(O)C1C)CC(O)CC,O=C1OCC(CO)C1C(O)CCCCC,O=C1OCC(CO)C1C(O)CCC(C)C,O=C(O)CCCC1COC(C1)C(O)CC,O=C(OCC)CC1(O)CCOC(C)(C)C1,O=C(O)C1CC(C)C(O)C(O)C1C(C)C,OCCC1OC2OC(CC2C1)C(O)CC,O=C(C)CC1OC(CCC)CC(O)C1O,O=C1OC(C)(C(C)C1)C(C)(CO)CCO,O=C1OC(C)(C(O)C1C)C(O)C(C)CC,O=C(OCC)CCC(=O)OCCC(C)C,O=C(OC=CCCC(CO)C(O)CC)C,O=C(OC)C(C)C1OC(CC1)CC(O)C,OCCC1COC2OC(CC21)C(O)CC,O=C(CCC(C)C(O)C)C(O)C(=C)CO,O=C1OC(CCC(O)CC(O)CC)C1C,O=C(O)CCCCCCCCCC(=O)O,OC(=CCC(C)C(O)C)C(O)C(=C)CO,O=C(OC(C(=O)OCCCC)C)CCC,O=C(OC(C)(C)C)CC(=O)OC(C)(C)C
715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715
0.44635561670506513,0.6594395336679615,0.5350647487222174,0.5350126022690639,0.5909494039731736,0.41777215803020085,1.0,0.8719392540024208,0.5806437174457953,0.5812781949859588,0.5769490188098619,0.6070237819100494,0.5083070891406047,0.5250014728826706,0.3914920520709388,0.4719159280505661,0.5044937905111226,0.5068714653013537,0.39202708694150795,0.3554188587917709,0.554563666926768,0.3594085340400992,0.4145514459289983,0.5608998176208079,0.6774461091739535,0.312513444249023,0.30694358284404677,0.28195489314985955
1.0
InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
CCMSLIB00003136549
Fatty Acyls
COC(=O)CCCCCCCCC(=O)OC
849
1.0
1.0,0.8185071505249992,0.7838708763459877,0.7748267722567074,0.772606842341387,0.7620632188351723,0.7453412676130655,0.7294020938995078,0.7289435964442211,0.7285233390969978,0.7256608523827186,0.7166893932798608,0.7138569895284044,0.7121952267238397,0.7082439900961114,0.7054149111335504,0.6830429073505204,0.6663660112549962,0.6651902018490058,0.659695699698281,0.6531796173880553,0.6404803653859223,0.6173109751960841,0.553936555499159,0.5224038703526799,0.4653281559244452,0.4548211313941662,0.3372416782324646
InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16),InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3,InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3,InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15),InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3,InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3,InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3,InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3,InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17),InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.16879664,244.167459248,244.167459248
CNP0103338,CNP0131196,CNP0352000,CNP0191183,CNP0281589,CNP0247654,CNP0103276,CNP0169634,CNP0249497,CNP0102423,CNP0436213,CNP0339550,CNP0198454,CNP0276425,CNP0004933,CNP0261615,CNP0293651,CNP0162114,CNP0191221,CNP0223028,CNP0179461,CNP0083932,CNP0174241,CNP0382213,CNP0388536,CNP0422768,CNP0277444,CNP0076707
C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C14H20N4,C13H24O4,C13H24O4
nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls
OC1(O)C=C(C)C(CCC(O)(O)C)C(C)(C)C1,O=C(O)C(C)C1OC(CC1)C(C)C(O)CCC,O=C(OCC)C(C)C1OC(CC1)CC(O)CC,O=C(OCC)C(C)C(O)C1CCOC(C)(C)C1,O=C(OC)CC(O)CCCCCCCC(=O)C,O=C1OC(CO)CC1C(O)CCCCC(C)C,OC(C=C1C(O)(C)CC(O)CC1(C)C)C(O)C,O=C1OCC(CO)C1C(O)CCCCCCC,OC(C=CC1C(O)(C)C(O)CC(O)C1(C)C)C,O=C(OC)CCCC(O)C=CCC(O)CCC,O=C(OC)C=CCC(O)CCCCCC(O)C,O=C1OCC(OC)C1C(O)CCCCC(C)C,O=C1OCC(CO)C1C(O)CCCCC(C)C,O=C(OC)CCCCCCCCCC(=O)OC,O=C(O)CCCC(C(=O)O)CCCCCCC,OC(C=CC1(O)C(C)C(O)C(O)CC1(C)C)C,O=C(OCCO)OC1CC(C)CCC1C(C)C,O=C(O)CCCCCCCCCCC(=O)OC,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(C)C,OCC1(C)C(O)CC(O)C(C)C1C=CC(O)C,O=C(O)C(C)C(C(=O)O)CCCCCCCC,O=C(C(C)CC)C1C(O)OC(C)C(C)C1CO,O=C(OCC)CCCCCCCC(=O)OCC,OC(C=CC1(O)C(O)(C)CC(O)CC1(C)C)C,O=C(OCCCC(OC(=O)C)CCCCC)C,N1=CC=CC=2NC(=NC12)C3CN(CC3)CC(C)C,O=C(O)C(CC(C(=O)O)C(C)CC)C(C)CC,O=C(OC(C)CC)CC(C(=O)OC(C)CC)C
953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953
0.39281996166041244,0.643187418140428,0.6113908429635032,0.6249510648823062,0.9563243908832437,0.5200436791055958,0.3327332933575399,0.5890913960355475,0.3367768484395578,0.4425353250906422,0.3615582131506515,0.4659020655026648,0.5862693313724977,1.0,0.69316096800982,0.3322096564315734,0.4074060988959976,0.9916801453099063,0.48465517009485043,0.32884784183670884,0.6667289476117675,0.4485805772686429,0.888381200442721,0.30589903345856323,0.5063136285672504,0.2639784785789746,0.6313192098910674,0.31648780394052617
1.0,0.9523711054668998,0.9523711054668998,0.9523711054668998,0.8022663077538326,0.7979871295825565,0.7926413364214917,0.7720307114674435,0.7281975144489596,0.7265180960564975,0.7259194060796004,0.7245903423925303,0.6963298110938279,0.6937747550449321,0.6504921076068549,0.6237198702277607,0.6204366418640174,0.6159425914578304,0.6131402070738023,0.6089067040907586,0.6061053257680774,0.5827315016483048,0.5636999905832173,0.5237205174847783,0.5072525462738983,0.499967663585213,0.4987524034264543,0.4987524034264543,0.4987524034264543,0.4970397017698134,0.4867314378828614,0.4789939133348556,0.4789210613065705,0.4784836203714879,0.4422934458163784,0.4321750255120272,0.4045348495380862,0.4045348495380862,0.3979580990110754,0.3892927753401593,0.3892927753401593,0.3634401057096384,0.3593422032784945,0.3473371633782611,0.3227594015326877,0.2692803824616152
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15),InChI=1S/C13H24O2/c1-2-3-4-5-6-7-11-10-12(11)8-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15),InChI=1S/C13H24O2/c1-12(8-4-10-14)6-3-7-13(2)9-5-11-15/h6,9,14-15H,3-5,7-8,10-11H2,1-2H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h10,12,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-12,14-15H,7-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h5-6H,3-4,7-12H2,1-2H3,InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h3-4,13H,2,5-12H2,1H3,InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3,InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-4H,5-12H2,1-2H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3,InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3,InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h14H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-12-10-8-6-4-2-3-5-7-9-11-13(14)15-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-3-11(2)7-4-5-8-12-9-6-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-2-3-7-12-8-6-10-13(15-12)9-4-5-11-14-13/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-4-5-6-7-12(14)11-8-9-15-13(2,3)10-11/h11H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-3-11-7-5-6-9-13(14-11)10-8-12(4-2)15-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3,InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3,InChI=1S/C13H24O2/c1-3-6-12-8-5-10-13(15-12)9-4-7-11(2)14-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-3-6-12-7-5-9-13(15-12)10-8-11(4-2)14-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2,InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3,InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,InChI=1S/C13H24O2/c1-10(2)6-8-13(4,5)12-14-9-7-11(3)15-12/h6,11-12H,7-9H2,1-5H3,InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-4-6-7-12(14)11-8-9-15-13(3,5-2)10-11/h11H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-3-5-11-7-9-13(14-11)10-8-12(15-13)6-4-2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3
212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008
CNP0334789,CNP0071919,CNP0253160,CNP0431634,CNP0086356,CNP0281832,CNP0304027,CNP0433175,CNP0284875,CNP0276435,CNP0111153,CNP0298535,CNP0219177,CNP0326272,CNP0240637,CNP0162411,CNP0311687,CNP0314817,CNP0345239,CNP0308487,CNP0188150,CNP0418126,CNP0003547,CNP0003347,CNP0345206,CNP0233115,CNP0174932,CNP0271081,CNP0351135,CNP0141835,CNP0157041,CNP0362822,CNP0183166,CNP0407259,CNP0202515,CNP0247664,CNP0146437,CNP0333346,CNP0157180,CNP0185867,CNP0196713,CNP0066189,CNP0083181,CNP0362479,CNP0274890,CNP0002798
C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2
nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Tetrahydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Oxepanes,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,nan,nan
O=C(O)C=CCCCCCCCCCC,O=C(O)CC(C)CC=CCCCCCC,O=C(O)CCC1CC1CCCCCCC,O=C(O)CCCC1CC1CCCCCC,O=C(OC)CCCCCCCC=CCC,O=C(OC)C=CCCCCCCCCC,O=C(O)C=CCCCCCCCC(C)C,OCCC=C(C)CCC=C(C)CCCO,OC1C=C(C)C(CCC(O)C)C(C)(C)C1,OC(C)CCC1=C(C)CC(O)CC1(C)C,OC1CCC(C)(C)C2(OC(C)CC2)C1C,OC(C)CCC1=C(C)CCC(O)C1(C)C,O=C(C)CCC(C=CC(O)(C)C)C(C)C,OC(C=CC1C(C)CC(O)CC1(C)C)C,O=C(C)CCC1C(C)CC(O)CC1(C)C,O=C(OCCCCCCC=CCCC)C,O=COCCCCCCCCC=CCC,O(CC)C(OCC)C=CCCC=CCC,O=C(OCCC(C=CCCCCC)C)C,O=C(OCCCCCCCCC=CC)C,O=C1CC(C)C(CCC(O)C)C(C)(C)C1,O=C(OC)CCCCCCCCC1CC1,O=C(OCCCCCCCCCC=C)C,O=C(OC1CCCCC1C(C)(C)CC)C,O=C(C(=C(O)C)CCCCCCCC)C,O=C1OC(C)CCCCCCCCCC1,O=C1OC(CCC1)CCCCCCCC,O=C1OC(CC1)CCCCCC(C)CC,O=C1OC(CCC1)CCCCC(C)CC,O1CCCCC12OC(CCCC)CCC2,O=C1OC(CCCC1)CCCC(C)CC,O=C(CCCCC)C1CCOC(C)(C)C1,O1C(CC)CCCCC12OC(CC)CC2,O=C1OCCCCCCCCCCCC1,OC1(C)CCCC(C)(C)C21OC(C)CC2,O=C(OCC)CCCCCCCCC=C,O1C(C)CCCC12OC(CCC)CCC2,O1C(CC)CCC12OC(CCC)CCC2,O=CCCCCCCCCCCCC=O,O=C(OCCC(C)CCCC(=C)C)CC,O=C(OCCC(C)CCC=C(C)C)CC,O1CCC(OC1C(C)(C)CC=C(C)C)C,O=C(OC1CC(C)CCC1C(C)C)CC,O=C(CCCC)C1CCOC(C)(CC)C1,O1C(CCC)CCC12OC(CCC)CC2,O=C(OC(CC)CCCCC)C(=CC)C
883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883,883
0.9209123849624151,0.8820585300930183,0.8148830294442542,0.8326366569068606,0.949910650743522,0.8684745080718155,0.8393247780803251,0.6951937301965153,0.737252750705495,0.7212310694128405,0.7234488045049063,0.7149467432579129,0.7332767541518536,0.7295505150762778,0.7047959308813796,0.9916535406551115,0.8922332556489004,0.6508470367674377,0.7663975798181596,1.0,0.6810920053935374,0.7832045934510152,0.958209394513804,0.856800757589738,0.659968319753557,0.9236953884692707,0.8755677316464552,0.8886378896914642,0.8755677316464552,0.6413025811613741,0.8745087359418434,0.7721327661176767,0.6156760775652255,0.9152422491515798,0.6184145086262651,0.8654132740947927,0.6061286997118244,0.5904965304914936,0.5528335334462612,0.9028287874665832,0.8500947287136181,0.571319409230206,0.8084923593686264,0.7203309316852065,0.564626498206767,0.6717161147441871
1.0,0.9994987738574312,0.9815205990637952,0.9709774321337612,0.9709774321337612,0.9515974157824748,0.9225136045636668,0.9192939309631044,0.8975742545067297,0.8804738426218728,0.668983053545328,0.6664140543005563,0.5896462243948799,0.5489498605083187,0.5376880725812971,0.5041519972981461,0.5036021917212907,0.502004157075016,0.4939551800079556,0.4702851982300033,0.4644354445247084,0.4619945069753187,0.455640908986451,0.4549574622199801,0.4549496412585358,0.4510836076616858,0.4509247292958986,0.4508117698221398,0.4454981058949604,0.4392129511445302,0.4000353452626848,0.3832900414239443,0.3527278379262393,0.3071035773422214,0.2975849525299138,0.2950878618386077,0.2829918723237925
InChI=1S/C24H40O4/c1-3-20(2)16-13-11-9-7-5-4-6-8-10-12-14-19-28-24(27)21-17-15-18-22(25)23(21)26/h15,17-18,20,25-26H,3-14,16,19H2,1-2H3,InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3,InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h18-19,26H,4-17H2,1-3H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,26-27H,2-6,9-19H2,1H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,27-28H,2-6,9-19H2,1H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h18-19,25-26H,2-17H2,1H3,(H,27,28),InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)27-21-23-19-18-22(20-25)28-23/h18-20H,2-17,21H2,1H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22,26-27H,2-8,11-19H2,1H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,26-27H,2-7,10-19H2,1H3,InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3,InChI=1S/C20H36N6O2/c1-2-3-4-5-6-10-15-17(16-11-9-13-26(16)20(23)25-15)18(27)28-14-8-7-12-24-19(21)22/h15H,2-14H2,1H3,(H2,23,25)(H4,21,22,24),InChI=1S/C25H41ClO/c1-16(2)5-4-6-17(3)19-8-9-21-20(19)10-11-23-22(21)13-14-25(26)15-18(27)7-12-24(23)25/h13-14,16-24,27H,4-12,15H2,1-3H3,InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3,InChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3,InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3,InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3,InChI=1S/C24H40O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9,14,19,23H,7-8,10-13,15-17H2,1-6H3,InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26),InChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-15(2)14-28-22-21(27)18(5)23(6,12-11-16(3)13-20(25)26)19-10-8-9-17(4)24(19,22)7/h9,15-16,18-19,22H,8,10-14H2,1-7H3,(H,25,26),InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-17(12-15-27-18(2)25)8-10-21-20(16-28-19(3)26)9-11-22-23(4,5)13-7-14-24(21,22)6/h9,17,21-22H,7-8,10-16H2,1-6H3,InChI=1S/C24H40O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,20-22H,7,9-16H2,1-6H3,InChI=1S/C24H40O4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-16-24(6)17-15-22(27-28-24)21(5)23(25)26/h10,12,14,21-22H,7-9,11,13,15-17H2,1-6H3,(H,25,26),InChI=1S/C24H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h6-11H,5,12-21H2,1-4H3,InChI=1S/C24H40O4/c1-16(13-15-27-18(3)25)8-10-20-17(2)9-11-21-23(5,6)22(28-19(4)26)12-14-24(20,21)7/h9,16,20-22H,8,10-15H2,1-7H3,InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3,InChI=1S/C24H40O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,16,20-22H,8,10-15H2,1-7H3,InChI=1S/C24H40O4/c1-22(21(28)13-25)9-8-17-15(10-22)4-6-19-18(17)5-7-20-23(2,14-26)11-16(27)12-24(19,20)3/h8-9,15-21,25-28H,4-7,10-14H2,1-3H3,InChI=1S/C24H40O4/c1-17(12-15-27-19(3)25)10-13-23(5)18(2)11-14-24(6)21(16-28-20(4)26)8-7-9-22(23)24/h8,17-18,22H,7,9-16H2,1-6H3,InChI=1S/C24H40O4/c1-12(22-13(2)28-22)16-5-6-17-21-18(11-20(27)24(16,17)4)23(3)8-7-15(25)9-14(23)10-19(21)26/h12-22,25-27H,5-11H2,1-4H3,InChI=1S/C24H40O4/c1-13(25)14-7-10-23(5)19(14)15(26)11-17-22(4)9-8-18(28)21(2,3)20(22)16(27)12-24(17,23)6/h14-20,26-28H,7-12H2,1-6H3,InChI=1S/C24H40O4/c1-24(2,28)20-8-7-16-15-6-5-13-14-4-3-12(25)9-19(14)21(26)10-17(13)18(15)11-22(27)23(16)20/h12-23,25-28H,3-11H2,1-2H3
392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.289974392,392.284593612,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976
CNP0162855,CNP0211380,CNP0285354,CNP0244296,CNP0396506,CNP0278606,CNP0207816,CNP0163621,CNP0161594,CNP0173604,CNP0428211,CNP0422278,CNP0398086,CNP0433792,CNP0206620,CNP0085000,CNP0384876,CNP0048359,CNP0389401,CNP0266275,CNP0158047,CNP0227019,CNP0290581,CNP0436208,CNP0434075,CNP0294037,CNP0195717,CNP0179915,CNP0300022,CNP0251773,CNP0211873,CNP0220683,CNP0249564,CNP0273966,CNP0283276,CNP0135089,CNP0272192
C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C20H36N6O2,C25H41ClO,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4
nan,nan,Phenol esters,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan
O=C(OCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCC,O=C(OC=1C(OC)=CC(O)=CC1CCCCCCCCCCCCCCC)C,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCCC=CCCCCCC,O=C(C=1C(=O)CCC(O)C1O)CCCCCCCCCC=CCCCCCC,O=C(O)C=1C(O)=CC(O)=CC1CCCCCCCCCCCCCCCCC,O=CC=1OC(=CC1)COC(=O)CCCCCCCCCCCCCCCCC,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCC=CCCCCCCCC,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCC=CCCCCCCC,O=C(CCCCCCCC=CCCCCCCCC)C1C(=O)CCC(O)C1=O,O=C(OCCCCNC(=N)N)C1=C2N(C(=N)NC1CCCCCCC)CCC2,ClC12C=CC3C4CCC(C(C)CCCC(C)C)C4CCC3C2CCC(O)C1,O=C(CCC1=CC=C(OC)C(OC)=C1)CC(O)CCCCCCCCCCC,O=C(OC=C(CC)CCCC)C1CCCCC1C(=O)OCC(=CC)CCCC,O=CC(=CCC1C(=C)C(O)CC2C(C)(C)CCCC12C)CC(OCC)OCC,O=C(O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C,O=C(OC(C=C)(C)CCC1C(OC(=O)C)(C)CCC2C(C)(C)CCCC12C)C,O=C(OCC=C(COC(=O)C)CCC=C(C)CCC1C(C)CCCC1(C)C)C,O=C(O)C(C)C1OOC(C)(CCC=C(C)CCC2=C(C)CCCC2(C)C)CC1,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C3=CCCC(C)(C)C3CCC2C)C,O=C(O)CC(C)CCC1(C)C(C(=O)C(OCC(C)C)C2(C(=CCCC21)C)C)C,O=C(O)C(C)C1OOC(C)(CCC2=C(C)CCC3C2(C)CCCC3(C)C)CC1,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(=CCC3C(C)(C)CCCC23C)C,O=C(OCC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C)C,O=C(OCCC(COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)C)C,O=C(O)C(C)C1OOC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CC1,O=C(OC)CC1(OOC(C)(CCCCCCCCC=CC=CC=CCC)C1)C,O=C(OCCC(C)CCC1C(=CCC2C(C)(C)C(OC(=O)C)CCC12C)C)C,O=C1OC(=C(C(O)=C1CCCC)CCCC)C(C(=O)CCCCC)CCCC,O=C(OCCC(C)CCC1C(=CCC2C(C)(C)CC(OC(=O)C)CC12C)C)C,OCC(O)C1(C=CC2C(CCC3C2CCC4C(C)(CO)CC(O)CC34C)C1)C,O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CCOC(=O)C)C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)C5OC5C)C4(C)C(O)CC32,O=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(O)C(C)(C)C4C(O)CC32C,OC1CCC2C3CCC4C5CCC(C5C(O)CC4C3CC(O)C2C1)C(O)(C)C
1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534
1.0,0.8093187160269497,0.909851199774318,0.7874218856495198,0.7883887056536172,0.9160438375954694,0.8056175747506622,0.7675265936383686,0.7591657183938596,0.7553714236971374,0.6768037831012722,0.6679270836861024,0.9247256987847317,0.6708905434889332,0.6420602461872488,0.6212441588617361,0.6901833816449803,0.6412839062589376,0.6021051912503697,0.5968089595300669,0.5917044880428529,0.630182962107631,0.5878266221641876,0.5891135431001427,0.5883079797963452,0.6464466507444679,0.6588295547283792,0.5859676704356811,0.5939872209042444,0.650638871256405,0.596014352976725,0.629111641215806,0.5458632671124188,0.5910222951552139,0.5715371434664192,0.5374081544084915,0.5250382713385268
1.0
InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
CCMSLIB00005774243
Fatty Acyls
CCCCCCCCOC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
1632
1.0
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300.168521868,300.172544628,300.17065336409,300.168521868,300.168521868,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.168521868,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.16985925999995,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.166019768,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.168521868,300.168521868,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.168521868,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.172544628,300.17065336409,300.172544628
CNP0166090,CNP0242092,CNP0045261,CNP0430463,CNP0071977,CNP0194950,CNP0288963,CNP0143390,CNP0144037,CNP0298492,CNP0175775,CNP0109774,CNP0110802,CNP0225781,CNP0309641,CNP0122349,CNP0172068,CNP0202792,CNP0237993,CNP0293495,CNP0250603,CNP0187867,CNP0234926,CNP0344348,CNP0321156,CNP0132319,CNP0287521,CNP0297761,CNP0234215,CNP0241155,CNP0260993,CNP0296557,CNP0120962,CNP0156282,CNP0142582,CNP0245036,CNP0309424,CNP0423542,CNP0289176,CNP0351001,CNP0163221,CNP0228430,CNP0137503,CNP0268111,CNP0188934,CNP0207492,CNP0165233,CNP0243073,CNP0036742,CNP0287152,CNP0289530,CNP0422813,CNP0283364,CNP0202948,CNP0213102,CNP0010625,CNP0272270,CNP0049985,CNP0079623,CNP0260120,CNP0340562,CNP0047285,CNP0065356,CNP0285797,CNP0434919,CNP0227724,CNP0275981,CNP0402404,CNP0155367,CNP0237146,CNP0365252,CNP0211058,CNP0179547,CNP0248838,CNP0214676,CNP0207987,CNP0256051,CNP0166143,CNP0226650,CNP0167140,CNP0365080,CNP0183594,CNP0151542,CNP0086456,CNP0286745,CNP0289386,CNP0238968,CNP0276560,CNP0163789,CNP0317783,CNP0195151,CNP0146467,CNP0329317,CNP0087502,CNP0110845,CNP0140871
C14H24N2O5,C19H24O3,C17H22N3O2+,C14H24N2O5,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C15H20N6O,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C18H24N2S,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C17H22N3O2+,C19H24O3
nan,nan,Quinuclidines,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dibenzylbutane lignans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan
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424.209717984,424.209717984,424.209717984,424.209717984,424.209717984,424.209717984,424.209717984,424.2097179839999,424.209717984,424.209717984,424.209717984,424.203193124,424.209717984,424.209717984,424.209717984,424.209717984,424.2097179839999,424.209717984,424.209717984,424.209717984,424.211055376,424.209717984,424.203193124,424.201651836,424.211055376,424.208610764,424.209717984,424.2097179839999,424.209717984,424.211055376,424.209717984,424.209717984,424.209717984,424.2110553760001,424.21184948009,424.20257256582,424.201651836,424.211055376,424.2110553760001,424.2110553760001,424.21184948008994,424.21184948008994,424.21184948008994,424.21184948008994,424.21184948008994,424.2110553760001,424.21184948009,424.21184948009,424.203193124,424.21184948008994,424.21184948008994,424.21184948008994,424.21294663991,424.212885216,424.211055376,424.211055376,424.21184948009,424.21184948008994,424.211055376,424.21105537599993,424.21184948008994,424.21184948009,424.211055376,424.21105537599993,424.211055376,424.211055376,424.211055376,424.211055376,424.21105537599993,424.201651836,424.21105537599993,424.21105537599993,424.21105537599993,424.2110553760001,424.203193124
CNP0293056,CNP0163971,CNP0225437,CNP0118847,CNP0112706,CNP0135028,CNP0150288,CNP0228144,CNP0253248,CNP0260700,CNP0266522,CNP0261925,CNP0244758,CNP0270248,CNP0256858,CNP0121114,CNP0408275,CNP0345447,CNP0237643,CNP0340764,CNP0121155,CNP0358004,CNP0335467,CNP0133327,CNP0344986,CNP0060089,CNP0229628,CNP0352263,CNP0136329,CNP0376699,CNP0109309,CNP0117176,CNP0379419,CNP0061097,CNP0255231,CNP0326086,CNP0354893,CNP0038150,CNP0222582,CNP0410518,CNP0024569,CNP0024736,CNP0201153,CNP0410920,CNP0066489,CNP0012008,CNP0051862,CNP0098877,CNP0234974,CNP0071282,CNP0026405,CNP0022663,CNP0267740,CNP0073008,CNP0115224,CNP0189046,CNP0373958,CNP0089024,CNP0347272,CNP0018639,CNP0295822,CNP0048083,CNP0132632,CNP0375134,CNP0349607,CNP0412493,CNP0411332,CNP0122658,CNP0045795,CNP0256358,CNP0312800,CNP0027392,CNP0056117,CNP0109388,CNP0201888
C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C21H32N2O5S,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C22H32O8,C21H32N2O5S,C23H33ClO5,C23H28N4O4,C21H27F3N4O2,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C25H30NO5+,C22H33O6P-2,C23H33ClO5,C23H28N4O4,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5+,C23H28N4O4,C25H30NO5+,C25H30NO5+,C21H32N2O5S,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5-,C22H33ClN2O4,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H33ClO5,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C21H32N2O5S
nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Naphthothiazoles,nan,nan,nan,Prenol lipids,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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506.3243538119999,506.314457824,506.314457824,506.314457824,506.3243538119999,506.324353812,506.324353812,506.321668444,506.3243538119999,506.314457824,506.324353812,506.3243538119999,506.3243538119999,506.3243538119999,506.324353812,506.314457824,506.32569120400007,506.314457824,506.314457824,506.3243538119999,506.3243538119999,506.3243538119999,506.314457824,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.324353812,506.3243538119999,506.3243538119999,506.3243538119999
CNP0107662,CNP0218948,CNP0215700,CNP0283001,CNP0104459,CNP0156950,CNP0432125,CNP0216551,CNP0227328,CNP0400140,CNP0325254,CNP0191061,CNP0155287,CNP0257091,CNP0165142,CNP0039312,CNP0289419,CNP0004446,CNP0283892,CNP0121702,CNP0264155,CNP0091408,CNP0386036,CNP0228464,CNP0184201,CNP0422774,CNP0228099,CNP0252382,CNP0203324,CNP0290279,CNP0320813,CNP0241348,CNP0046440
C29H46O7,C31H42N2O4,C31H42N2O4,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C25H42N6O5,C29H46O7,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C31H42N2O4,C30H42N4O3,C31H42N2O4,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7
nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,Prenol lipids,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan
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1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215,1215
1.0,0.6801542847265335,0.6779306043469797,0.6569797283326084,0.7655185972291891,0.8249363183817313,0.835689582352604,0.5687930093993305,0.9594753987593702,0.5397618116256773,0.923489046308496,0.6782477628649458,0.8373778996368194,0.9448605330756469,0.7943174129586481,0.46671460525978764,0.45415581163641905,0.43004169384762464,0.42746412344439144,0.7523137520999839,0.6013711116245718,0.7942273134838325,0.3948766458432084,0.8135442774611182,0.5878158811931005,0.6665529376521454,0.6747856217452509,0.813868591451864,0.7501154483116275,0.7991336360038201,0.7686404088658552,0.6430341601803429,0.49090770835757874
1.0,0.9253527565757056,0.7758434244663329,0.7725172615064988,0.7515464348317705,0.7459159766023707,0.7367830796018666,0.7174724657657855,0.6872539762017636,0.6753824216685946,0.5971448735602791,0.593774765547282,0.5808340796443461,0.5403860039152037,0.4427293326087462,0.3956746008409494,0.3889815022789974,0.3872879319637707,0.3824169963124556,0.1756810343999945
InChI=1S/C33H46N2O4/c1-24(2)18-14-12-10-8-6-4-5-7-9-11-13-15-23-30(36)39-25(3)26-19-16-21-28-31(26)34-29-22-17-20-27(33(37)38)32(29)35-28/h16-17,19-22,24-25H,4-15,18,23H2,1-3H3,(H,37,38),InChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3,InChI=1S/C31H50O7/c1-19(2)10-11-25(33)31-26(34)13-14-29(5,23-8-6-7-9-23)28(31)24(38-21(4)32)16-20(3)30(31,36)15-12-22-17-27(35)37-18-22/h17,19-20,23-26,28,33-34,36H,6-16,18H2,1-5H3,InChI=1S/C31H50O7/c1-17(2)8-11-26(35)31(7,36)25-10-9-21-20-16-24(37-18(3)32)27-28(38-19(4)33)23(34)13-15-30(27,6)22(20)12-14-29(21,25)5/h16-17,21-28,34-36H,8-15H2,1-7H3,InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-24(35)28-29(38-19(5)33)26(37-18(4)32)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3,InChI=1S/C31H50O7/c1-17(2)7-10-26-30(6,35)27-25(37-19(4)33)16-24-22-9-8-20-15-21(36-18(3)32)11-13-29(20,5)23(22)12-14-31(24,27)28(34)38-26/h17,20-28,34-35H,7-16H2,1-6H3,InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38),InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-26(37-18(4)32)28-29(38-19(5)33)24(35)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3,InChI=1S/C31H50O7/c1-6-7-19-17(2)26(38-24(19)16-32)27(35)30(5,36)25-10-13-31(37)21-15-23(34)22-14-18(33)8-11-28(22,3)20(21)9-12-29(25,31)4/h15,17-20,22,24-27,32-33,35-37H,6-14,16H2,1-5H3,InChI=1S/C31H50O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)31(37,25(35)38-9)24(34)30(22,23)8/h14,19-24,33-34,36-37H,10-13,15-16H2,1-9H3,InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3,InChI=1S/C31H50O7/c1-25(2)10-12-31(24(37)38)13-11-28(5)20(30(31,7)23(25)36)9-8-19-26(3)14-18(34)22(35)27(4,16-32)21(26)17(33)15-29(19,28)6/h9,17-19,21-23,32-36H,8,10-16H2,1-7H3,(H,37,38),InChI=1S/C31H50O7/c1-17(18(2)27(4,5)36)26(37-19(3)33)29(7)31(38-29)25(35)15-24-22-9-8-20-14-21(34)10-12-28(20,6)23(22)11-13-30(24,31)16-32/h17-18,20,22-26,32,35-36H,8-16H2,1-7H3,InChI=1S/C31H50O7/c1-26(2,35)13-11-25-30(7,38-27(3,4)37-25)24-9-8-12-31(36)19-15-21(32)20-16-22(33)23(34)17-28(20,5)18(19)10-14-29(24,31)6/h15,18,20,22-25,33-36H,8-14,16-17H2,1-7H3,InChI=1S/C31H50O7/c1-25(2,37)13-12-21(33)31(9,38)30(8)23(35)15-27(5)20-11-10-17-18(14-19(32)24(36)26(17,3)4)29(20,7)22(34)16-28(27,30)6/h10,18-20,23-24,32,35-38H,11-16H2,1-9H3,InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36),InChI=1S/C31H50O7/c1-16(2)31(37)14-19(38-25(31)36)17(3)18-9-10-27(5)20-7-8-21-28(6,24(34)35)22(32)13-23(33)30(21)15-29(20,30)12-11-26(18,27)4/h16-23,25,32-33,36-37H,7-15H2,1-6H3,(H,34,35),InChI=1S/C31H50O7/c1-17-15-18-23(26(4,5)35)38-31(37-18)22(17)27(6)13-14-30-16-29(30,12-11-21(32)36-8)19(25(2,3)34)9-10-20(30)28(27,7)24(31)33/h17-20,22-24,33-35H,9-16H2,1-8H3,InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/p+1,InChI=1S/C37H46N2O/c1-20-13-28-21(2)7-10-31-35(30(28)14-20)37(31,34(38)19-40)24-8-9-26-23(16-24)17-32-29(26)18-25-15-22-11-12-36(25,32)39-33-6-4-3-5-27(22)33/h3-6,8-9,11-12,19-20,22-26,28-32,34-35,39H,2,7,10,13-18,38H2,1H3
534.345757952,534.3556539399999,534.35565394,534.3556539399999,534.35565394,534.3556539399999,534.345757952,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.35565394,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.35778543609,534.361014092
CNP0331072,CNP0398663,CNP0125213,CNP0159897,CNP0430518,CNP0435122,CNP0255349,CNP0415626,CNP0249930,CNP0343430,CNP0106678,CNP0183916,CNP0427736,CNP0088997,CNP0279146,CNP0085096,CNP0290426,CNP0120773,CNP0240874,CNP0090929
C33H46N2O4,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C33H46N2O4,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C34H48NO4+,C37H46N2O
nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(OC(=O)CCCCCCCCCCCCCCC(C)C)C,O=C(OC1C2=C(C(O)CC3(C)C2CCC3C(C)CCCC(C)C)C4(C)CCC(O)CC4(O)C1OC(=O)C)C,O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(CCC(O)C32C(O)CCC(C)C)C4CCCC4,O=C(OC1C=C2C3CCC(C(O)(C)C(O)CCC(C)C)C3(C)CCC2C4(C)CCC(O)C(OC(=O)C)C14)C,O=C(OC1CCC2(C)C3C(=CC(O)C2C1OC(=O)C)C4CCC(C(C)C(O)CCC(C)C)C4(C)CC3O)C,O=C(OC1CCC2(C)C(CCC3C2CCC45C(O)OC(CCC(C)C)C(O)(C)C5C(OC(=O)C)CC34)C1)C,O=C(NC1C=CC23OCC1(C)C3C(O)CC4C(=CCC5(C)C(C(O)CC45C)C(N(C)C)C)C2)C=6C=CC=CC6,O=C(OC1C=C2C3CCC(C(C)C(O)CCC(C)C)C3(C)CC(O)C2C4(C)CCC(O)C(OC(=O)C)C14)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)C4OC(CO)C(CCC)C4C)C5(C)CCC(O)CC15,O=C(C=C(C)C)CC(O)(C)C1CCC2(C)C1CC(O)C3C2(C)CCC4C(C)(C)C(O)(C(=O)OC)C(O)C43C,O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC4(C)C3(C)CC1O,O=C(O)C12CCC(C)(C)C(O)C2(C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1)C,O=C(OC(C(C)C(C)C(O)(C)C)C1(OC21C(O)CC3C4CCC5CC(=O)CCC5(C)C4CCC32CO)C)C,O=C1C=C2C(CCC3(C)C(CCCC23O)C4(OC(OC4CCC(O)(C)C)(C)C)C)C5(C)CC(O)C(O)CC15,O=C(CCC(O)(C)C)C(O)(C)C1(C)C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C(=O)CC21C)C,O=C(O)C12CCC3(C(=CCC4C(C)(CCC(=O)OC)C(CCC43C)C(O)(C)CO)C2CC(C)(CO)CC1)C,O=C(O)C1(C)C(O)CC(O)C23CC43CCC5(C)C(CCC5(C)C4CCC12)C(C)C6OC(O)C(O)(C6)C(C)C,O=C(OC)CCC12CC32CCC4(C)C5C(C)CC6OC5(OC6C(O)(C)C)C(O)C4(C)C3CCC1C(O)(C)C,O=C(OC1CCC2(C)C(C(=O)CC3C4CCC5C(C[NH+]6CC(C)CCC6C5(O)C)C4CC32)C1)C=7C=CC=CC7,O=CC(N)C1(C2C=CC3C(C2)CC4C3CC5CC6C=CC54NC=7C=CC=CC76)C8CCC(=C)C9CC(C)CC9C81
1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306,1306
0.7218220598811781,1.0,0.8718532901142645,0.9283422942299197,0.896874948513598,0.7061121201420357,0.6383822413902638,0.9316591526553054,0.8641240914657395,0.7523530488521876,0.7302032018271378,0.6905482685785006,0.65035266077953,0.7899663811334806,0.618537239997462,0.6254514444689963,0.551461550963496,0.552963132310744,0.4753583372689144,0.3678524057691078
1.0,0.8424304391711226,0.8288605162994942,0.8152395774194746,0.7964026476485319,0.7329293999343173,0.7070501375577004,0.703406980799853,0.6993199973948724,0.6987119343677249,0.6349287768180916,0.6282213101438979,0.4663004217231087,0.4520990985200848,0.2506777758362078,0.2474291963086552,0.1791598001458604
InChI=1S/C31H50O8/c1-19(2)8-7-9-20(3)24-10-11-25(29(24,6)16-17-38-21(4)33)23-12-15-31(37)28(39-22(5)34)26(35)13-14-30(31,18-32)27(23)36/h12,19-20,24-26,28,32,35,37H,7-11,13-18H2,1-6H3,InChI=1S/C33H46N2O5/c1-23-9-12-26-19-33(34)35-21-27(26)22-39-30(15-13-25(23)6-5-17-36)20-28(37)14-10-24-11-16-31(38)32(18-24)40-29-7-3-2-4-8-29/h11,16,18-19,21,23,25,28-30,36-38H,2-8,10,13-15,17,20,22H2,1H3,(H2,34,35),InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38),InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)32-21(11-8-14-28-32)25(35)29-24(18(3)5-2)20-13-16-31-15-9-12-22(27(37)38)33(20)31/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38),InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3,InChI=1S/C34H47NO5/c1-4-5-9-28-14-15-29(40-28)13-11-26-12-17-31(38)32(20-26)39-23-34(18-7-6-8-19-34)33-21-27(22-35-33)24(2)10-16-30(37)25(3)36/h12,14-15,17,20-22,24-25,30,36-37H,4-11,13,16,18-19,23H2,1-3H3/p+1,InChI=1S/C31H50O8/c1-9-24(33)21(5)29-26(38-29)17-18(2)11-10-12-19(3)28-20(4)13-14-27(37-23(7)32)31(8,36)16-15-25(34)22(6)30(35)39-28/h10-14,18,20-22,24-29,33-34,36H,9,15-17H2,1-8H3,InChI=1S/C31H50O8/c1-9-24(33)21(6)30-28(38-30)15-17(2)11-10-12-18(3)29-19(4)13-14-27(37-23(8)32)20(5)25(34)16-26(35)22(7)31(36)39-29/h10-14,17,19-22,24-30,33-35H,9,15-16H2,1-8H3,InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3,InChI=1S/C31H50O8/c1-8-24(33)22(6)30-25(37-30)17-19(3)11-10-12-20(4)29-21(5)13-14-26(38-27(34)9-2)31(7,36)16-15-23(32)18-28(35)39-29/h10-14,19,21-26,29-30,32-33,36H,8-9,15-18H2,1-7H3,InChI=1S/C31H50O8/c1-9-18(3)28(36)39-27-22(38-29-26(35)25(34)24(33)20(5)37-29)16-31(8)21(12-10-17(2)14-15-32)19(4)11-13-23(31)30(27,6)7/h9,11,14,20-27,29,32-35H,10,12-13,15-16H2,1-8H3,InChI=1S/C31H50O8/c1-16(2)17(3)25(35)27-30(6,36)26-24(39-27)15-31(37)19-12-21(33)20-13-22(34)23(38-11-7-10-32)14-28(20,4)18(19)8-9-29(26,31)5/h12,16-18,20,22-27,32,34-37H,7-11,13-15H2,1-6H3,InChI=1S/C31H50O8/c1-30(2)23-19-31(21(20-33)15-16-26(30)31)27(18-22(23)29(37)38)39-28(36)14-10-5-3-4-8-12-24(34)25(35)13-9-6-7-11-17-32/h18,20-21,23-27,32,34-35H,3-17,19H2,1-2H3,(H,37,38),InChI=1S/C31H50O8/c1-19(16-20(2)17-23(5)29(36)24(6)32)10-9-11-21(3)30-22(4)12-13-27(38-25(7)33)31(8,37)15-14-26(34)18-28(35)39-30/h9-13,17,19-20,22,24,26-27,29-30,32,34,36-37H,14-16,18H2,1-8H3,InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h6,16,22-27,36H,7-15,17-19H2,1-5H3/q+1,InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h9,16,21-25,27,36H,6-8,10-15,17-19H2,1-5H3/q+1,InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3
550.3505685599999,550.340672572,550.3478831919999,550.3478831919999,550.3505685599998,550.3527000560899,550.3505685599999,550.3505685599999,550.340672572,550.3505685599999,550.3505685599999,550.3505685599998,550.3505685599998,550.3505685599999,550.35270005609,550.3527000560899,550.3505685599999
CNP0265134,CNP0082549,CNP0336461,CNP0288167,CNP0245606,CNP0220258,CNP0117447,CNP0318393,CNP0169804,CNP0138438,CNP0293643,CNP0206524,CNP0300177,CNP0192053,CNP0180660,CNP0371875,CNP0323365
C31H50O8,C33H46N2O5,C27H46N6O6,C27H46N6O6,C31H50O8,C34H48NO5+,C31H50O8,C31H50O8,C33H46N2O5,C31H50O8,C31H50O8,C31H50O8,C31H50O8,C31H50O8,C34H48NO5+,C34H48NO5+,C31H50O8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives
O=C(OCCC1(C)C(C2=CCC3(O)C(OC(=O)C)C(O)CCC3(C2=O)CO)CCC1C(C)CCCC(C)C)C,OC1=CC=C(C=C1OC2CCCCC2)CCC(O)CC3OCC4=CN=C(N)C=C4C#CC(C)C(CCCO)CC3,O=C(O)C1N2C=CC(N2CCC1)C(N=C(O)C3N(NCCC3)C(=O)C(CC(O)=NO)CCCCC)C(C)CC,O=C(O)C1N2N(C=CC2C(N=C(O)C3N(NCCC3)C(=O)C(CC(O)=NO)CCCCC)C(C)CC)CCC1,O=C1OC(C)C(C=CC=CC=CC=CC=CC(O)C(C)C(O)CC(O)CC(O)CCCC(O)CC(O)C1C)C,OC1=CC=C(C=C1OCC2([C+]3N=CC(=C3)C(C)CCC(O)C(O)C)CCCCC2)CCC=4[O+]=C([CH-]C4)CCCC,O=C(OC1C=CC(C)C(OC(=O)C(C)C(O)CCC1(O)C)C(=CC=CC(C)CC2OC2C(C)C(O)CC)C)C,O=C(OC1C=CC(C)C(OC(=O)C(C)C(O)CC(O)C1C)C(=CC=CC(C)CC2OC2C(C)C(O)CC)C)C,O=C(OC1C(N2C(=O)C=3C=CC=CC3C2=O)C(O)CC4(C)C1CCC5C6CCC(C(N(C)C)C)C6(C)CCC54)C,O=C(OC1C=CC(C)C(OC(=O)CC(O)CCC1(O)C)C(=CC=CC(C)CC2OC2C(C)C(O)CC)C)CC,O=C(OC1C(OC2OC(C)C(O)C(O)C2O)CC3(C)C(C(=CCC3C1(C)C)C)CCC(=CCO)C)C(=CC)C,O=C1C=C2C(CCC3(C)C4C(OC(C(O)C(C)C(C)C)C4(O)C)CC23O)C5(C)CC(OCCCO)C(O)CC15,O=CC1CCC2C(C)(C)C3C(=CC(OC(=O)CCCCCCCC(O)C(O)CCCCCCO)C12C3)C(=O)O,O=C(OC1C=CC(C)C(OC(=O)CC(O)CCC1(O)C)C(=CC=CC(C)CC(C=C(C)C(O)C(O)C)C)C)C,O=C(CC1C2=C(OC)C=3OCOC3C=C2CC[N+]1(C)C)C4CCC5C6CC=C7CC(O)CCC7(C)C6CCC45C,O=C(C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)CC5C6=C(OC)C=7OCOC7C=C6CC[N+]5(C)C,O=C(OC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C
1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224,1224
0.8245253499020702,0.7733953227934759,0.7340834566117412,0.7280047663915804,0.7221618199368506,1.0,0.6926980402027596,0.688740164917303,0.7242330785140078,0.6893544472897412,0.6752601991194765,0.6715766689051502,0.5956695506694453,0.591846355212563,0.5736072789275359,0.5759098701155573,0.4902712956818763
1.0,1.0,0.9800072898756464,0.954135216060329,0.9353984706513588,0.8884417444967646,0.7811920437522336,0.7395792402704853,0.6848346574009809,0.6215919379827212,0.618378990854306,0.5143300770888235,0.4071766713740199,0.4071766713740199,0.4035462619712046,0.3974999723882182,0.3974999723882182,0.3966247835084631,0.3966247835084631,0.3878325069433762,0.359176304998023,0.3315979860862753,0.1620789792039698,0.1440765472449283,0.0816007476650852,0.0722023779584476
InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3,InChI=1S/C33H54O8/c1-22(2)32-23(3)15-12-10-8-6-7-9-11-13-18-29(37)24(4)30(38)21-28(36)19-26(34)16-14-17-27(35)20-31(39)25(5)33(40)41-32/h6-13,15,18,22-32,34-39H,14,16-17,19-21H2,1-5H3,InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40),InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3,InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3,InChI=1S/C35H50N2O5/c1-3-4-8-34-26(22-38)18-28(42-34)12-9-24-10-14-33(40)35(17-24)41-16-15-27-19-30-31(21-36-20-23(2)39)29-7-5-6-25(29)11-13-32(30)37-27/h10,14,17-19,23,25,29,31,36-40H,3-9,11-13,15-16,20-22H2,1-2H3,InChI=1S/C33H54O8/c1-8-9-18(2)12-21(5)25(40-32-31(39)30(38)29(37)26(17-35)41-32)16-24-20(4)15-23-14-19(3)13-22(6)28(23)33(24,7)27(36)10-11-34/h9,11,15,19,21-26,28-32,35,37-39H,8,10,12-14,16-17H2,1-7H3,InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40),InChI=1S/C35H50N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-13,21,25-30,40H,14-20H2,1-7H3,(H,36,39),InChI=1S/C40H50O3/c41-35-24-21-32(22-25-35)36-27-30-18-19-33-20-23-34-16-9-10-26-40(34,38(33)28-30)37(39(42)43)17-8-7-15-31(36)14-4-2-1-3-11-29-12-5-6-13-29/h5,7-8,12,18-25,28-29,31,34,36-37,41H,1-4,6,9-11,13-17,26-27H2,(H,42,43),InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3,InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3,InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24H,25-27H2,1-10H3,InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3,InChI=1S/C33H54O8/c1-16(2)7-10-23(35)17(3)26-25(41-31-30(39)29(38)28(37)18(4)40-31)14-22-21-9-8-19-13-20(34)11-12-32(19,5)27(21)24(36)15-33(22,26)6/h7-8,17-18,20-31,34-39H,9-15H2,1-6H3,InChI=1S/C33H54O8/c1-17-6-11-33(39-15-17)18(2)26-24(41-33)13-22-20-12-25(40-29-28(37)27(36)23(35)16-38-29)32(5)14-19(34)7-10-31(32,4)21(20)8-9-30(22,26)3/h17-29,34-37H,6-16H2,1-5H3,InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3,InChI=1S/C33H54O8/c1-16-8-11-33(38-15-16)17(2)26-24(41-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)40-30-29(37)28(36)27(35)18(3)39-30/h16-30,34-37H,6-15H2,1-5H3,InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3,InChI=1S/C33H54O8/c1-7-38-23-12-17(2)24-20(40-23)14-31(6)21-13-18(34)27-29(3,4)22(41-28-26(37)25(36)19(35)15-39-28)8-9-33(27)16-32(21,33)11-10-30(24,31)5/h17-28,34-37H,7-16H2,1-6H3,InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37,41-42H,25-27H2,1-10H3,InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3,InChI=1S/C33H54O8/c1-19(10-9-14-30(5,6)37)25-11-12-26-24-17-29(41-22(4)36)33(38)18-23(39-20(2)34)16-28(40-21(3)35)32(33,8)27(24)13-15-31(25,26)7/h19,23-29,37-38H,9-18H2,1-8H3,InChI=1S/C33H54O8/c1-19-20(2)28(41-26(19)18-34)29(36)32(5,37)27-10-13-33(38)23-17-25(35)24-16-21(40-15-7-14-39-6)8-11-30(24,3)22(23)9-12-31(27,33)4/h17,19-22,24,26-29,34,36-38H,7-16,18H2,1-6H3,InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3,InChI=1S/C33H54O8/c1-17(2)23(34)10-7-18(3)22-15-24(35)27-19-8-9-21-28(37)26(41-31-30(39-6)29(38)25(36)16-40-31)12-14-32(21,4)20(19)11-13-33(22,27)5/h8,11,17-18,21-31,34-38H,7,9-10,12-16H2,1-6H3
578.3818686879998,578.3818686879999,578.3719727,578.381868688,578.381868688,578.3719727,578.3818686879998,578.3719727,578.3719727,578.37599546,578.37599546,578.37599546,578.37599546,578.37599546,578.381868688,578.3818686879998,578.3818686879999,578.381868688,578.3818686879998,578.3818686879999,578.37599546,578.37599546,578.3818686879999,578.3818686879999,578.37599546,578.3818686879999
CNP0080777,CNP0351695,CNP0280725,CNP0424020,CNP0316793,CNP0151910,CNP0335967,CNP0180166,CNP0253663,CNP0173195,CNP0344092,CNP0396899,CNP0304460,CNP0343984,CNP0162876,CNP0194354,CNP0225155,CNP0205715,CNP0290570,CNP0152421,CNP0358640,CNP0205386,CNP0197817,CNP0269665,CNP0343931,CNP0018441
C33H54O8,C33H54O8,C35H50N2O5,C33H54O8,C33H54O8,C35H50N2O5,C33H54O8,C35H50N2O5,C35H50N2O5,C40H50O3,C40H50O3,C40H50O3,C40H50O3,C40H50O3,C33H54O8,C33H54O8,C33H54O8,C33H54O8,C33H54O8,C33H54O8,C40H50O3,C40H50O3,C33H54O8,C33H54O8,C40H50O3,C33H54O8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1.0,0.9928652986985542,0.7232829484162401,0.9802572030664172,0.9877902495995168,0.6559291455602833,0.7929940870548812,0.6171980973837643,0.6067707729498208,0.5579402503852483,0.552884337539461,0.5053590560858007,0.46381833384919624,0.48972299861075547,0.6258091000723172,0.5075108617258032,0.5075108617258032,0.5031292368128262,0.5071556347107419,0.5037004398072147,0.44418310831010605,0.4326534138058568,0.44051915296434396,0.605931005997033,0.37582415853569834,0.4834790743712425
1.0,0.9783084480374618,0.9647259639939892,0.8761898452175071,0.8476125661740213,0.8384018849471085,0.7707018705134862,0.7592609073966701,0.5712319010643013,0.5683108452520211,0.561570962319499,0.5373574205930876,0.4508071153302943,0.4508071153302943,0.4508071153302943,0.4382063315689551,0.3861660172406546,0.3091492447847244,0.258154645917362,0.2567662568013451,0.2238857919114216,0.1997268873337496,0.1608158078941407,0.1589861062847149,0.1524398838387432,0.1341595442657517,0.1336280210418116,0.1165412895019448,0.1145105534328139,0.1063069001069424,0.0457801086891878
InChI=1S/C29H46O6/c1-18(2)8-7-9-19(3)23-10-11-24(27(23,5)14-15-30)22-16-25(32)29(34)17-21(35-20(4)31)12-13-28(29,6)26(22)33/h15-16,18-19,21,23-25,32,34H,7-14,17H2,1-6H3,InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3,InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(35-19(4)30)28(32)14-20(31)11-12-27(28)16-34-25(29(23,27)33)15-26(21,22)5/h13,17-18,20-22,24-25,31-33H,6-12,14-16H2,1-5H3,InChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31),InChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3,InChI=1S/C29H46O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(35-17(2)31)29(22,7)24-18(19)15-33-25(24)32/h18-25,32H,8-15H2,1-7H3,InChI=1S/C29H46O6/c1-24(2)10-11-28(14-24)21(33)13-27(5)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-26(19,27)4/h6,18-22,30-34H,7-16H2,1-5H3,InChI=1S/C29H46O6/c1-10-19(5)27(33)34-24-21(7)28(8,15-14-18(4)16-23(30)31)22-13-11-12-20(6)29(22,9)25(24)35-26(32)17(2)3/h10,12,17-18,21-22,24-25H,11,13-16H2,1-9H3,(H,30,31),InChI=1S/C29H46O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-20,23-25,30,33-34H,9-14H2,1-8H3,InChI=1S/C29H46O6/c1-16-9-12-28(23(33)34)14-26(5)18(22(28)17(16)2)7-8-19-24(3)11-10-20(31)27(6,15-30)29(24,35)21(32)13-25(19,26)4/h7,16-17,19-22,30-32,35H,8-15H2,1-6H3,(H,33,34),InChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34),InChI=1S/C29H46O6/c1-17-9-10-28(34-16-17)18(2)29(31)24(35-28)14-22-20-8-7-19-15-27(32-5,33-6)12-11-25(19,3)21(20)13-23(30)26(22,29)4/h17-22,24,31H,7-16H2,1-6H3,InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3,InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3,InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3,InChI=1S/C29H46O6/c1-24(2)14-28(13-21(24)33)11-10-26(4)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-27(19,26)5/h6,18-20,22-23,30-32,34-35H,7-16H2,1-5H3,InChI=1S/C30H42N4O2/c1-31-17-11-21-34-20-10-9-19-33(29(35)27(31)23-25-13-5-3-6-14-25)22-12-18-32(2)28(30(34)36)24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3,InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3,InChI=1S/C29H46O6/c1-2-3-15-27(32)28(33)20-19-24(18-17-23-12-8-7-9-13-23)25(21-26(31)22-30)14-10-5-4-6-11-16-29(34)35/h7-9,12-13,19-20,26-28,30-33H,2-6,10-11,14-18,21-22H2,1H3,(H,34,35),InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3,InChI=1S/C29H46O6/c1-24-9-10-28(14-24)11-17-5-6-19-25(2)12-18(32)22(33)29(15-30,16-31)20(25)7-8-26(19,3)27(17,4)13-21(28)35-23(24)34/h5,18-23,30-34H,6-16H2,1-4H3,InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3,InChI=1S/C29H46O6/c1-24(16-30)11-13-28(23(33)34)14-12-26(3)18(19(28)15-24)5-6-20-25(2)9-8-22(32)29(35,17-31)21(25)7-10-27(20,26)4/h5,19-22,30-32,35H,6-17H2,1-4H3,(H,33,34),InChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3,InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3,InChI=1S/C29H46O6/c1-6-18(16(2)15-30)11-23(31)17(3)19-8-10-29(35)21-12-24(32)22-13-25(33)26(34)14-27(22,4)20(21)7-9-28(19,29)5/h12,17-20,22-23,25-26,30-31,33-35H,2,6-11,13-15H2,1,3-5H3,InChI=1S/C29H46O6/c1-17(25(35-18(2)30)10-11-26(3,4)33)20-9-14-29(34)22-16-24(32)23-15-19(31)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23,25,31,33-34H,7-15H2,1-6H3,InChI=1S/C29H46O6/c1-16(15-33-5)9-10-29(34-6)17(2)25-23(35-29)13-21-20-8-7-18-11-19(30)12-24(32)28(18,4)26(20)22(31)14-27(21,25)3/h7,17,19-26,30-32H,1,8-15H2,2-6H3,InChI=1S/C29H46O6/c1-17(24(31)10-11-26(3,4)33)20-9-14-29(34)22-16-25(32)23-15-19(35-18(2)30)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23-24,31,33-34H,7-15H2,1-6H3,InChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(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490.329439192,490.3294391919999,490.3294391919999,490.329439192,490.329439192,490.3294391919999,490.3294391919999,490.329439192,490.329439192,490.3294391919999,490.329439192,490.3294391919999,490.329439192,490.3294391919999,490.329439192,490.329439192,490.330776584,490.3294391919999,490.329439192,490.329439192,490.329439192,490.3294391919999,490.3294391919999,490.3294391919999,490.330776584,490.3294391919999,490.329439192,490.329439192,490.329439192,490.329439192,490.329439192
CNP0356224,CNP0206416,CNP0169885,CNP0234792,CNP0267258,CNP0106913,CNP0391998,CNP0299366,CNP0168363,CNP0327766,CNP0163783,CNP0222945,CNP0196794,CNP0248280,CNP0355626,CNP0301903,CNP0199748,CNP0264195,CNP0097849,CNP0170152,CNP0188865,CNP0291343,CNP0120864,CNP0171629,CNP0291382,CNP0106748,CNP0172462,CNP0260054,CNP0253756,CNP0273890,CNP0358319
C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C30H42N4O2,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C30H42N4O2,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CCC1(C)C(C2=CC(O)C3(O)CC(OC(=O)C)CCC3(C2=O)C)CCC1C(C)CCCC(C)C,O=C(OC1C=C2C3CCC(C(C)CCCC(C)C)C3(C)CC4OC24C5(CO)CCC(O)CC15O)C,O=C(OC1C=C2C3CCC(C(C)CCCC(C)C)C3(C)CC4OCC5(CCC(O)CC15O)C24O)C,O=C(O)CC(=O)OC1CCC2(C)C(C(=CCC2C1(C)C)C)CCC(=CCOC(=O)CC(C)CC)C,O=C(OC(CCC1=CC(OC)=C(O)C(=C1)CCCCC)CC(OC(=O)C)C2CCCCCCC2)C,O=C(OC1CC2C3(C)CCC4C(C)(C)CCCC4(C)C3CC(OC(=O)C)C2(C)C5C(O)OCC15)C,O=C1C(O)CC2(C)C3CC=C4C(O)C5(CCC(C)(C)C5)C(O)CC4(C)C3(C)CCC2C1(CO)CO,O=C(OC1C(OC(=O)C(C)C)C2(C(=CCCC2C(C)(CCC(C)CC(=O)O)C1C)C)C)C(=CC)C,O=C(OC1C(O)C2(C3=C(CCC2C(C)(C)C1O)C4(C(=O)CC(C(O)C)C4(C)CC3)C)C)CC(C)C,O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(CO)C5(O)C(O)CC4(C)C3(C)C1,O=C(O)C1C(O)CCC2(C3=C(CCC12)C(CCC(=O)C(C)C(O)CC(=C)C(C)C)C(O)(C)CC3)C,O=C1CC2C(CCC3CC(OC)(OC)CCC32C)C4CC5OC6(OCC(C)CC6)C(C)C5(O)C14C,O=C(OC1C(O)C(OC2CCC3(C)C(CCC4C5CCC(C=C)C5(C)CCC43)C2)OC(C)C1O)C,O=C(OC1C(OC2CCC3(C)C(CCC4C5CCC(C=C)C5(C)CCC43)C2)OC(C)C(O)C1O)C,O=C(OC1C(OC(OC2CCC3(C)C(CCC4C5CCC(C=C)C5(C)CCC43)C2)C(O)C1O)C)C,O=C1CC2(CCC3(C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2O)C)CC1(C)C,O=C1N2CCCN(C)C(C(=O)N(CCCN(C)C1CC=3C=CC=CC3)CCCC2)CC=4C=CC=CC4,O=C1CC2CC(O)CCC2(C)C3CCC4(C)C(CC5OC6(OC(O)(C)C(O)(C6)C(C)C)C(C)C54)C13,O=C(O)CCCCCCCC(=C(C=CC(O)C(O)CCCC)CCC=1C=CC=CC1)CC(O)CO,O=C(OC1CCC2(C)C(C1)CC(OC(=O)C)C3C4CCC(C(C)CCC(=O)OC)C4(C)CCC32)C,OCC1(CO)C(O)C(O)CC2(C)C3CC=C4CC56CCC(C)(C5)C(O)OC6CC4(C)C3(C)CCC21,O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(OC(=O)C)CC32)C1)C,O=C(O)C12CCC(C)(CO)CC2C3=CCC4C5(C)CCC(O)C(O)(CO)C5CCC4(C)C3(C)CC1,O=C1CC2(C)C(CCC3C4(C)CCC(=O)C(C)(CO)C4CC(O)C32C)C5C1CCC5C(O)(C)CO,O=C1N(CCCN(C)C(C=2C=CC=CC2)C1)CCCCN3C(=O)CC(C=4C=CC=CC4)N(C)CCC3,O=C1C=C2C(CCC3(C)C(CCC23O)C(C)C(O)CC(C(=C)CO)CC)C4(C)CC(O)C(O)CC14,O=C(OC(CCC(O)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CCC12C)C,OC1CC2=CCC3C4CC5OC(OC)(CCC(=C)COC)C(C)C5C4(C)CC(O)C3C2(C)C(O)C1,O=C(OC1CCC2(C)C3C(=CC(=O)C2C1)C4(O)CCC(C(C)C(O)CCC(O)(C)C)C4(C)CC3)C,O=C1C2=C(C(O)CC3C2(C)CCC(O)C3(C)C)C4(C)C(O)CC(C(C)CC(=O)CC(O)C)C4(C)C1,O=C1OC23CCC4C(C(O)CC14C3CCC5C(CCC(=O)C5(C)C)C2)C(C)CCC(O)C(O)(C)C
1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305
1.0,0.946879101724138,0.962901536171824,0.9388688649692369,0.6069766216897823,0.7127843831527287,0.7303164598170778,0.8815782207585388,0.8084790604914353,0.6590300313243799,0.6397438140925235,0.592691575342331,0.6362997903610451,0.6362177933826915,0.626962862358576,0.6163877647038366,0.38645305792258083,0.5006644278114001,0.40158060038810967,0.4779312613218076,0.5485254134048095,0.44510921902804246,0.4882602411721608,0.3534687696353927,0.29921287263017565,0.5336636391149356,0.6616830207860768,0.565329389804636,0.6323707289264273,0.5070459145799231,0.4051648512825998
1.0,0.8183432580067284,0.8104803804735395,0.6765508251702719,0.6415692458052273,0.6158676777904287,0.6156307468770262,0.6154431984076645,0.5913290991429351,0.563500262728242,0.5291481529940952,0.4967283812874231,0.4139160652758233,0.4130560634318374,0.2833983253783573,0.0181793347964194
InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3,InChI=1S/C34H56O8/c1-19(17-40-21(3)35)7-6-8-20(2)24-9-10-25-23-16-28(36)27-15-22(42-32-31(39)30(38)29(37)18-41-32)11-13-34(27,5)26(23)12-14-33(24,25)4/h19-20,22-27,29-32,37-39H,6-18H2,1-5H3,InChI=1S/C34H56O8/c1-11-28-24(7)27(35)18-34(39,42-28)26(9)31(37)25(8)32-29(40-10)14-12-13-19(2)15-21(4)30(36)22(5)16-20(3)17-23(6)33(38)41-32/h12-14,16-17,21-22,24-32,35-37,39H,11,15,18H2,1-10H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-19(10-11-20(2)31(6,7)38)26-12-13-27-25-17-30(42-23(5)37)34(39)18-24(40-21(3)35)16-29(41-22(4)36)33(34,9)28(25)14-15-32(26,27)8/h19-20,24-30,38-39H,10-18H2,1-9H3,InChI=1S/C34H56O8/c1-21(35)39-26-14-18-31(7)23(33(9,38)19-15-27(31)42-30(26,5)6)11-12-24-32(8)17-13-25(37)29(3,4)41-28(32)16-20-34(24,10)40-22(2)36/h23-24,26-28,38H,11-20H2,1-10H3,InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3,InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38),InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3,InChI=1S/C34H56O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-25,27-28,37H,11-20H2,1-10H3,InChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2,InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-29(38)30(41-21(2)36)28(37)18-40-31/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3,InChI=1S/C34H56O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,19-30,35-38H,9-18H2,1-6H3
592.3975187519999,592.3975187519998,592.3975187519999,592.3975187519998,592.3975187519999,592.3975187519999,592.3975187519998,592.3975187519999,592.397518752,592.3975187519999,592.3975187519999,592.397518752,592.397518752,592.3975187519999,592.397518752,592.3975187519999
CNP0174995,CNP0434234,CNP0116981,CNP0225398,CNP0312205,CNP0427672,CNP0156424,CNP0162779,CNP0154563,CNP0298533,CNP0369210,CNP0192982,CNP0313032,CNP0328066,CNP0182737,CNP0205126
C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8
nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(C(C)CC(C)C(O)C(C(=O)CC)C)C(C)C(O)C(C=CC(O)CCCC=C(C)C2OC(O)(CC=C2C)C1)C,O=C(OCC(C)CCCC(C)C1CCC2C3CC(=O)C4CC(OC5OCC(O)C(O)C5O)CCC4(C)C3CCC12C)C,O=C1OC(C(OC)C=CC=C(C)CC(C)C(O)C(C=C(C=C1C)C)C)C(C)C(O)C(C)C2(O)OC(CC)C(C)C(O)C2,O=C(OC(C)(C)CCCC(C)C1CCC2C3CC=C4CC(OC5OCC(O)C(O)C5O)CCC4(CO)C3CCC12C)C,O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(CCC4C3CC(OC(=O)C)C2(O)C1)C(C)CCC(C)C(O)(C)C)C,O=C(OC1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CCC3C(OC(=O)C)(C)CCC4OC(C(=O)CCC43C)(C)C)C,OC1C2=C3CC(O)C4CC(O)CCC4(C)C3CCC2(C)C(C1)C(C)CCC(=CCOC5OCC(O)C(O)C5O)C(C)C,O=C(O)CCC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(O)(C(C)CCC(O)C(O)(C)CO)C4(C)CC3)C,O=C(OC1CCC2(C)C(OC1(C)C)CCC(OC(=O)C)(C)C2CCC3(C)C(C)CCC4OC(C)(C)C5(O)OC43CC5)C,O=C(OC1(C)CCC2OC(C(=O)CCC2(C)C1CCC3C(OC(=O)C)(C)CCC4OC(C)(C)C(O)CCC43C)(C)C)C,O=C(OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO)C=CC1=CC=C(O)C(O)=C1,OC1CC2C3CC=C4CC(OC5OC(C)C(O)C(O)C5O)CCC4(C)C3(O)C(O)CC2(C)C1C(C)CCC(=C)C(C)C,O=C(OC1C(O)COC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(O)(C)C)C3(CO)CC2)C1O)C,O=C(OC1COC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(O)(C)C)C3(CO)CC2)C(O)C1O)C,OCC1OC(OC2CCC3(C)C4C(=CC(O)C3(O)C2)C5CCC(C(C=CC(C)C(C)C)C)C5(C)CC4)C(O)C(O)C1O,OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C64OOC3(CC6)C2)C(C=CC(C)C(C)C)C)C(O)C(O)C1O
1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335
0.9232874828120117,0.8965325166013804,0.8165795920680217,0.9026367529415953,0.8443517144513367,0.7789626122630727,0.7881892400439207,1.0,0.745190957778474,0.7598279312021861,0.5757665116120867,0.7727386464732071,0.7771332254363573,0.7689949565826775,0.7205287140297781,0.41971485415656923
1.0,0.8980815122695119,0.8072104629207906,0.7817635227236942,0.4126252187093626,0.3316348480476591,0.1876987308735145
InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3,InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-14-19-24-22(25)18-17-21(29-24)20(28-24)15-12-11-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27),InChI=1S/C24H44O5/c1-2-3-4-5-9-12-15-20-21-17-18-22(25)24(28-20,29-21)19-14-11-8-6-7-10-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27),InChI=1S/C24H44O5/c1-5-21(4)24(27)29-19-22(25)18-28-23(26)17-15-13-11-9-7-6-8-10-12-14-16-20(2)3/h5,20,22,25H,6-19H2,1-4H3,InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1,InChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30),InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
412.318874508,412.318874508,412.3188745079999,412.318874508,412.32100600409,412.3202119,412.32100600409
CNP0292959,CNP0355977,CNP0355978,CNP0265336,CNP0068118,CNP0118419,CNP0336190
C24H44O5,C24H44O5,C24H44O5,C24H44O5,C27H42NO2+,C25H40N4O,C27H42NO2+
nan,nan,nan,nan,nan,nan,nan
O=C(OC)CC1OOC(OC)(C=C1)CCCCCCCCCCCCCCCC,O=C(O)CCCCCC1OC2(OC1CCC2O)CCCCCCCCCCCC,O=C(O)CCCCCCCCCC12OC(CCCCCCCC)C(O1)CCC2O,O=C(OCC(O)COC(=O)CCCCCCCCCCCCC(C)C)C(=CC)C,OC1CC2=CCC3C4C(=C(C)C5(OC6CC(C)C[NH2+]C6C5C)CC4)CC3C2(C)CC1,O=C(NCC1N2CCC(C1)C(CN3CCC(CC=4C=CC=CC4)CC3)C2)NC(C)C,O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2
1395,1395,1395,1395,1395,1395,1395
0.932639517681177,1.0,0.9550317329233168,0.9474579060075902,0.7875819270018944,0.5015573164904462,0.4216220117135186
1.0,0.9316681136168088,0.8970695913024541,0.6149777987788215,0.5907739617883689,0.491641078860956
InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(27)18-19-23(28)20-24(29)21-25-16-14-17-26(30)31-25/h14,17,22-25,27-29H,2-13,15-16,18-21H2,1H3,InChI=1S/C26H48O5/c1-2-3-4-5-8-13-22(27)14-9-6-7-10-15-23(25(29)30)24(28)20-16-17-21-12-11-18-26(21,31)19-20/h20-24,27-28,31H,2-19H2,1H3,(H,29,30),InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22(27)19-23(28)20-24(29)21-25-17-15-18-26(30)31-25/h15,18,22-25,27-29H,2-14,16-17,19-21H2,1H3,InChI=1S/C26H48O5/c1-4-5-6-13-24(28)14-9-12-23(19-25(29)20-27)11-8-7-10-22(16-15-21(2)3)17-18-26(30)31/h9,12,14,21-22,24-25,27-29H,4-8,10-11,13,15-20H2,1-3H3,(H,30,31),InChI=1S/C26H48O5/c1-20(12-9-13-22(3)14-16-23(28)25(4,5)30)10-7-8-11-21(2)15-17-24(29)26(6,31)18-19-27/h10-11,13,23-24,27-31H,7-9,12,14-19H2,1-6H3,InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3
440.350174636,440.350174636,440.350174636,440.3501746359999,440.3501746359999,440.3501746359999
CNP0425840,CNP0100881,CNP0231118,CNP0101812,CNP0346349,CNP0104178
C26H48O5,C26H48O5,C26H48O5,C26H48O5,C26H48O5,C26H48O5
nan,nan,nan,nan,nan,Fatty Acyls
O=C1OC(CC=C1)CC(O)CC(O)CCC(O)CCCCCCCCCCCCCC,O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)C1CCC2CCCC2(O)C1,O=C1OC(CC=C1)CC(O)CC(O)CC(O)CCCCCCCCCCCCCCC,O=C(O)CCC(CCCCC(=CC=CC(O)CCCCC)CC(O)CO)CCC(C)C,OCCC(O)(C)C(O)CCC(=CCCC=C(C)CCC=C(C)CCC(O)C(O)(C)C)C,O=C1C=CC(O)(C)C(C)(CCCC(C)CCC(C)C(O)CC(O)C(CO)CC)C1CC
1610,1610,1610,1610,1610,1610
1.0,0.8650780896523156,0.9543665446765501,0.6991315462834774,0.6636332773790218,0.6511231802934816
1.0,0.7103252878743568,0.7078244455384911,0.6691477946082105,0.5932197910143929,0.5673190645889615,0.5586941730574143,0.5576097737422844,0.5542736911730002
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2,InChI=1S/C33H52O2/c1-10-27(34)35-26-15-17-31(7)24(29(26,4)5)14-18-33(9)25(31)12-11-23-28-22(21(2)3)13-16-30(28,6)19-20-32(23,33)8/h10,22-26,28H,1-2,11-20H2,3-9H3,InChI=1S/C33H52O2/c1-10-30(6)25-14-18-33(9)26(31(25,7)17-15-27(30)35-23(4)34)12-11-24-28-22(3)21(2)13-16-29(28,5)19-20-32(24,33)8/h10-11,21-22,25-28H,1,12-20H2,2-9H3,InChI=1S/C33H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21,23-25,29H,2,5-20,22,26H2,1,3-4H3,InChI=1S/C33H52O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h10,14,16,21-23,26-27,30H,11-13,15,17-20H2,1-9H3,InChI=1S/C33H52O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h13,16,21,23,25,28-29H,3,11-12,14-15,17-20H2,1-2,4-10H3,InChI=1S/C33H52O2/c1-21(2)27(31(5,6)7)13-10-22(3)28-14-15-29-26-12-11-24-20-25(35-23(4)34)16-18-32(24,8)30(26)17-19-33(28,29)9/h10-11,13,22,25-30H,1,12,14-20H2,2-9H3,InChI=1S/C33H52O2/c1-21-19-23-24-20-28(3,4)15-16-30(24,7)17-18-32(23,9)33(10)14-11-25-29(5,6)26(35-22(2)34)12-13-31(25,8)27(21)33/h19,24-27H,1,11-18,20H2,2-10H3,InChI=1S/C33H52O2/c1-21(2)23(4)31(6,7)17-14-22(3)28-12-13-29-27-11-10-25-20-26(35-24(5)34)15-18-32(25,8)30(27)16-19-33(28,29)9/h10,14,17,21-22,26-30H,4,11-13,15-16,18-20H2,1-3,5-9H3
480.39161098418,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904
CNP0051346,CNP0188017,CNP0275127,CNP0291325,CNP0307285,CNP0160187,CNP0139571,CNP0201562,CNP0268462
C28H52N2O4+2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2
nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan
O=C1OC2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCC1)[NH2+]C3C)[NH2+]C2C,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C=C,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C=C)C)C,O=C(OCC1=CC=C2C1=CC(C(=C)C)CC=C2C)CCCCCCCCCCCCCCCCC,O=C(OC1CCC2(C3=CCC4(C)C(CCC4(C3=CCC2C1C)C)C(C)CCC(=CC)C(C)C)C)C,O=C(OC1CCC2(C3=CCC4(C)C(CCC4(C3=CCC2C1(C)C)C)C(C)CCC(=C)C(C)C)C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C(=C)C)C(C)(C)C)C)C2(C)CC1)C,O=C(OC1CCC2(C)C3C(=C)C=C4C5CC(C)(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C(=C)C(C)C)(C)C)C)C2(C)CC1)C
1892,1892,1892,1892,1892,1892,1892,1892,1892
0.9992426829488211,0.9635581302622548,1.0,0.9010345727560757,0.9079189094891064,0.8943277600913909,0.9146388774911466,0.8869979796820764,0.9123192734493859
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C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C16H20N6O2,C20H24O4,C21H20N4,C21H20N4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C15H24N2O6,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C13H22N5O5+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Furanoid lignans,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Imidazopyrimidines
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InChI=1S/C25H42O4/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-29-25(28)22-18-16-19-23(26)24(22)27/h16,18-19,21,26-27H,3-15,17,20H2,1-2H3,InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-25(28)22-19-18-20-23(26)24(22)27/h18-20,26-27H,2-17,21H2,1H3,InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h20,27H,3-19H2,1-2H3,InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3,InChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3,InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(28)29-20-15-16-22-18-19-23(26)24(27)21-22/h18-19,21,26-27H,2-17,20H2,1H3,InChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25),InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)20-23(27)17-15-21-16-18-24(28)25(19-21)29-2/h16,18-19,22,26,28H,3-15,17,20H2,1-2H3,InChI=1S/C21H38N6O2/c1-2-3-9-17(22)10-6-4-5-7-11-18(27-19-12-8-13-25-19)16(14-20(28)29)15-26-21(23)24/h8,12-14,17-18,25,27H,2-7,9-11,15,22H2,1H3,(H,28,29)(H4,23,24,26),InChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3,InChI=1S/C25H42O4/c1-15(27)16-13-24(5)19(11-17(16)28)23(4)10-7-18-22(2,3)8-6-9-25(18,14-26)20(23)12-21(24)29/h16-21,26,28-29H,6-14H2,1-5H3,InChI=1S/C25H42O4/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5,29)20(27)21(28)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-29H,7,9-13H2,1-6H3,InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3,InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h11-12,20-22H,8-10,13-17H2,1-7H3,InChI=1S/C23H39N3O3/c1-22(2)16-11-15(14-28)18(8-4-6-10-27)23(22)13-20(29)17(19(23)12-16)7-3-5-9-26-21(24)25/h15-16,18,27-28H,3-14H2,1-2H3,(H4,24,25,26)/p+1,InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3,InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3,InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h10,20,22H,8-9,11-17H2,1-7H3,InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3,InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3,InChI=1S/C25H42O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-25(6)18-16-23(28-29-25)22(5)24(26)27-7/h11,13,15,22-23H,8-10,12,14,16-18H2,1-7H3,InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h12,20,22H,8-11,13-17H2,1-7H3,InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h18,20-21H,8-16H2,1-7H3,InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3,InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3,InChI=1S/C25H42O4/c1-8-17(3)22(27)29-19-15-25(7,28)20(12-11-18(9-2)16-26)24(6)14-10-13-23(4,5)21(19)24/h8-9,18-21,26,28H,2,10-16H2,1,3-7H3,InChI=1S/C25H42O4/c1-9-17(3)21(26)29-18-16-25(8,28)19(12-15-23(6,27)10-2)24(7)14-11-13-22(4,5)20(18)24/h9-10,18-20,27-28H,2,11-16H2,1,3-8H3,InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3,InChI=1S/C25H42O4/c1-7-18(3)22(26)29-16-13-17(2)9-11-20-19(4)10-12-21-24(20,5)14-8-15-25(21,6)23(27)28/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,27,28),InChI=1S/C25H42O4/c1-16(2)12-23(28)29-19-14-24(5,6)21-11-9-18(4)20(25(21,7)15-19)10-8-17(3)13-22(26)27/h16-17,19-21H,4,8-15H2,1-3,5-7H3,(H,26,27),InChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3,InChI=1S/C28H40NO/c1-18-12-23-27(5,25-24(18)26(25,3)4)19(2)6-9-28(23)10-7-20(15-28)13-22(17-30)14-21-8-11-29-16-21/h8,11-12,16,19-20,22,24-25,30H,1,6-7,9-10,13-15,17H2,2-5H3/q+1,InChI=1S/C25H42O4/c1-15(8-11-20(26)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(27)23(21)28/h15-19,21-23,27-28H,5-14H2,1-4H3,InChI=1S/C25H42O4/c1-17(2)12-21(27)29-16-22(3)9-5-10-23(4)20(22)7-6-18-14-25(28,15-26)19-8-11-24(18,23)13-19/h17-20,26,28H,5-16H2,1-4H3,InChI=1S/C25H42O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,26,27),InChI=1S/C25H42O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,12,20-21,26,28H,8-11,13-17H2,1-6H3,InChI=1S/C25H42O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h11,16,20-21,26,28H,7-10,12-15,17H2,1-6H3,InChI=1S/C26H38N4/c1-17(2)23-11-21(12-26-28-24-8-9-27-13-25(24)29-26)18(3)10-22(23)16-30(14-19-4-5-19)15-20-6-7-20/h8-10,13,17,19-23H,4-7,11-12,14-16H2,1-3H3,(H,28,29),InChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3
406.30830982399993,406.30830982399993,406.308309824,406.308309824,406.308309824,406.308309824,406.305624456,406.308309824,406.305624456,406.308309824,406.30830982399993,406.308309824,406.308309824,406.308309824,406.3064185600901,406.308309824,406.308309824,406.308309824,406.308309824,406.30830982399993,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.30830982399993,406.30830982399993,406.30830982399993,406.31044132009,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.309647216,406.308309824
CNP0145178,CNP0328370,CNP0204993,CNP0105653,CNP0087259,CNP0425664,CNP0433717,CNP0003381,CNP0089490,CNP0173680,CNP0229145,CNP0071496,CNP0219984,CNP0148461,CNP0047964,CNP0278378,CNP0124238,CNP0161451,CNP0127151,CNP0335136,CNP0145612,CNP0423905,CNP0188600,CNP0137611,CNP0259032,CNP0177054,CNP0203829,CNP0111921,CNP0109063,CNP0168901,CNP0228740,CNP0173426,CNP0296204,CNP0237426,CNP0365997,CNP0143169,CNP0292463,CNP0090771,CNP0321380
C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C21H38N6O2,C25H42O4,C21H38N6O2,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C23H40N3O3+,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C28H40NO+,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C26H38N4,C25H42O4
nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2,InChI=1S/C19H22O4/c1-12(10-14-4-9-17(21)18(11-14)23-3)13(2)19(22)15-5-7-16(20)8-6-15/h4-9,11-13,20-21H,10H2,1-3H3,InChI=1S/C19H22O4/c1-23-13-16(19(22)15-7-11-18(21)12-8-15)4-2-3-14-5-9-17(20)10-6-14/h2-3,5-12,16,19-22H,4,13H2,1H3,InChI=1S/C19H22O4/c1-22-16-8-3-14(4-9-16)5-12-18(19(21)13-20)15-6-10-17(23-2)11-7-15/h3-12,18-21H,13H2,1-2H3,InChI=1S/C19H22O4/c1-19(2,23)10-9-16-17(21)11-14(12-18(16)22)4-3-13-5-7-15(20)8-6-13/h3-8,11-12,20-23H,9-10H2,1-2H3,InChI=1S/C19H22O4/c1-22-17-9-4-14(5-10-17)3-6-16(13-20)19(21)15-7-11-18(23-2)12-8-15/h3-12,16,19-21H,13H2,1-2H3,InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2,InChI=1S/C19H22O4/c1-21-15-7-3-13(4-8-15)17-11-19(23-12-18(17)20)14-5-9-16(22-2)10-6-14/h3-10,17-20H,11-12H2,1-2H3,InChI=1S/C14H24N2O6/c17-11(15-9-3-7-13(19)20)5-1-2-6-12(18)16-10-4-8-14(21)22/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2
314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.15180918399994,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.14888358382,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.149123816,314.151809184,314.1491238159999,314.149123816,314.147786424,314.15180918399994,314.151809184,314.153146576,314.151809184,314.151809184,314.15314657600004,314.151809184,314.151809184,314.151809184,314.14912381600004,314.151809184,314.151809184,314.15180918399994,314.151809184,314.15180918399994,314.15180918399994,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.14888358381995
CNP0221322,CNP0105137,CNP0245166,CNP0308065,CNP0114167,CNP0185674,CNP0308041,CNP0205341,CNP0080637,CNP0324395,CNP0269918,CNP0016792,CNP0216534,CNP0229103,CNP0222774,CNP0319576,CNP0211831,CNP0181534,CNP0190589,CNP0227345,CNP0412921,CNP0296566,CNP0260451,CNP0220887,CNP0111111,CNP0138592,CNP0207522,CNP0320473,CNP0160845,CNP0359478,CNP0387450,CNP0401066,CNP0424067,CNP0330257,CNP0392240,CNP0133438,CNP0010711,CNP0081235,CNP0300779,CNP0360076,CNP0140340,CNP0129072,CNP0210737,CNP0262730,CNP0424626,CNP0385049,CNP0294751,CNP0177218,CNP0149146,CNP0183464,CNP0184086,CNP0088720,CNP0156478,CNP0152889,CNP0300513,CNP0080334,CNP0289390,CNP0180415,CNP0160734,CNP0348655,CNP0003176,CNP0373606,CNP0375877,CNP0132903,CNP0211035,CNP0348327,CNP0257551,CNP0194693,CNP0217943,CNP0277108,CNP0263419,CNP0302640,CNP0425114,CNP0322763,CNP0274247,CNP0314696,CNP0395217,CNP0241729,CNP0354490,CNP0247131,CNP0128614,CNP0113967,CNP0247956,CNP0191371,CNP0260419,CNP0211616,CNP0197917,CNP0143218,CNP0153254,CNP0167917,CNP0401548,CNP0348873,CNP0130557,CNP0354719,CNP0267645,CNP0190028,CNP0355699,CNP0398361,CNP0186484,CNP0157711,CNP0169697,CNP0213057,CNP0289217,CNP0348559,CNP0276575,CNP0271350,CNP0321610,CNP0212890,CNP0261160,CNP0395975,CNP0228597,CNP0048299,CNP0101846,CNP0130377,CNP0085474,CNP0361675,CNP0301500,CNP0085480,CNP0272978,CNP0426163,CNP0217956,CNP0393949,CNP0274422,CNP0130806,CNP0238704,CNP0186182,CNP0295630,CNP0195767,CNP0332988,CNP0130698,CNP0286906,CNP0134435,CNP0225977,CNP0306773,CNP0248140,CNP0206554,CNP0057352
C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C14H22N2O6-2,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C15H18N6O2,C19H22O4,C15H18N6O2,C15H18N6O2,C14H22N2O6,C19H22O4,C19H22O4,C20H18N4,C19H22O4,C19H22O4,C20H18N4,C19H22O4,C19H22O4,C19H22O4,C15H18N6O2,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C14H22N2O6-2
nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,Aryltetralin lignans,Coumarins and derivatives,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Diarylheptanoids,nan,nan,nan,nan,Tetrapyrroles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,nan,nan
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1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103
0.9160745745381644,0.945985064454182,0.9149742782210798,0.9129004120241313,0.8818007319545669,0.871059850193596,0.8716288831820527,0.8551857549404666,0.8494933211053972,0.8514943964664222,0.8212663029254544,0.8296107677373843,0.9309114723270565,0.8342851504645893,0.8444645596709234,0.8343701947622642,0.8542271824239551,0.8614052528640718,0.8153086482545089,0.8219863917951593,0.7747915498549328,0.7802382884272074,0.7819715940995433,0.7696684948312518,0.7808666287665955,0.7845710542986093,0.8993076053704367,0.9337477780035592,0.7951994558750621,0.7801473751409397,0.7938881600778813,0.7844598994738592,0.7915832708428667,0.9488358743267064,0.7784921894821359,0.7581066152586979,0.7540303704532891,0.7596833841572317,0.7535788267286923,0.7532277581572413,0.7633705670610779,0.8446508978568451,0.7753779710958102,0.828996907719741,0.809376923805256,0.7558467710068489,0.7365527190282966,0.9287097523483541,0.7445121813131066,0.771375043044643,0.7589901111851586,0.7182442544971734,0.7519747409961909,0.7288801536057249,0.7322133614751918,0.744147275709236,0.8424134431967613,0.7661038011867569,0.7322601017537091,0.7307799080336387,0.7370729975788363,0.7285275578874714,0.7180450679269351,0.7985892249254298,0.8009506285877608,0.7190221215037883,0.7510045133802594,0.7196867302703814,0.7164145145477805,0.7677470507430997,0.6926025098548406,0.6881445033422656,0.6919971396668618,0.7904022872422615,0.6931101468120403,0.6959990942974191,0.6968440576968606,0.7643098339436806,0.7636929303117654,0.6999555775660157,0.6779770076252734,0.7170159865018465,0.6873003453446174,0.6705623400377135,0.8590302681128926,0.6762667832184953,0.6635813774034057,0.6871882036311016,0.6564835243367981,0.7556985279643544,0.6549760161388353,0.7239328916677499,0.8049303292344355,0.688652542548143,0.6931801279872629,0.6866329732121248,0.6830723574477371,0.6756378328401896,0.6738141943847197,0.7191931082826272,0.7379388162990008,0.6784929100076278,0.680625398901402,0.6726548425837887,0.639943219241985,0.7156053739584769,0.6421655432643568,0.6020783378118615,0.6026524015011544,0.5905599474853465,0.5839630443096162,0.5626359425503893,0.8796008820550943,0.6341148009479548,0.5501671674805845,0.7823247199448766,0.7181620523535885,0.5329871194238563,0.5269510560398933,0.5311952117998409,0.5549000157462731,0.5230522853336879,0.633674003786411,0.9803976181871318,1.0,0.6949156796680241,0.5866355385187879,0.526907685608129,0.8068590232516426,0.6407413533455031,0.5622122969634862,0.5205691584376604,0.6203047144148509,0.5241686636528066,0.5821781849430426,0.5092017322489738,0.4479184210636677
1.0,0.8588326851257041,0.7610078790131923,0.7610078790131923
InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45),InChI=1S/C37H57N5O7/c1-22(44)36(21-41-35(38)40-4)10-7-25-13-24-5-6-34(39-3)37(18-24)19-29(9-12-42-37)49-33-16-26(27(20-43)15-31(33)47)14-30(25)32(48-23(2)45)17-28(46)8-11-36/h15-16,22,24-25,28-30,32,34,39,42-44,46-47H,5-6,8-9,11-14,17-21H2,1-4H3,(H3,38,40,41),InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)32(42)46-26(21(9)10)29(39)36(13)23(18(3)4)33(43)47-27/h18-28,45H,16-17H2,1-15H3,InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)23(18(3)4)32(42)46-26(21(9)10)29(39)36(13)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)33(43)47-27/h18-28,45H,16-17H2,1-15H3
683.425799164,683.425799164,683.435695152,683.435695152
CNP0119087,CNP0098210,CNP0207279,CNP0235829
C37H57N5O7,C37H57N5O7,C35H61N3O10,C35H61N3O10
nan,nan,nan,nan
O=C1OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)NCC1)CC(C)C)C(C)CC)CC=3C=CC=CC3)CC(C)C,O=C(OC1CC(O)CCC(C#CC2CC3CCC(NC)C4(NCCC(OC=5C=C(C(=CC5O)CO)CC21)C4)C3)(CNC(=N)NC)C(O)C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(O)(C)CC)C(C)C)C(C)CC)C(C)C)C(C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)CC)C(C)C)C(O)(C)CC)C(C)C)C(C)C
1242,1242,1242,1242
1.0,0.9476858839801453,0.8765315560425034,0.8765315560425034
1.0,0.9041060698822576,0.856519684370794,0.8449242550402689
InChI=1S/C33H46N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34,36-37H,3-10,12,14-15,19,21-22H2,1-2H3/p+1,InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3,InChI=1S/C31H45N5O4/c32-31(34-24-6-1-2-7-24)35-25(16-18-36-19-17-33-22-36)8-5-9-26(37)21-27(38)14-12-23-13-15-29(39)30(20-23)40-28-10-3-4-11-28/h13,15,17,19-20,22,24-25,28,39H,1-12,14,16,18,21H2,(H3,32,34,35),InChI=1S/C36H45N3O2/c1-24(2)31-19-29(20-35-37-32-15-11-12-25(3)36(32)38-35)26(4)18-30(31)23-39(21-27-13-7-9-16-33(27)40-5)22-28-14-8-10-17-34(28)41-6/h7-18,24,29-31H,19-23H2,1-6H3,(H,37,38)
551.3479490240899,551.345817528,551.34715492,551.35117768
CNP0006610,CNP0222712,CNP0096014,CNP0005224
C33H47N2O5+,C30H49NO8,C31H45N5O4,C36H45N3O2
nan,nan,nan,nan
OC1=CC=C(C=C1OCC[C+]2N=CC(=C2)C(CNCC(O)C)C3CCCC3)CCC=4[O+]=C([C-](C4)CO)CCCC,O=C(OC1C2CC3C1C(O)(CC2OC)C4(O)C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C(C)CC,O=C(CC(=O)CCCC(NC(=N)NC1CCCC1)CCN2C=NC=C2)CCC3=CC=C(O)C(OC4CCCC4)=C3,N=1C=2C(=CC=CC2C)NC1CC3C(=CC(CN(CC=4C=CC=CC4OC)CC=5C=CC=CC5OC)C(C3)C(C)C)C
1219,1219,1219,1219
1.0,0.9590674098811492,0.969046595797533,0.9441471419288415
1.0,0.6023067684295015,0.5318270627148427
InChI=1S/C35H50N2O6/c1-21(2)30-12-9-24-7-6-8-27(16-28(30)15-24)33(43-23(4)39)19-29(42-22(3)38)11-10-25-17-34(41-5)32(40)20-31(25)26-13-14-37-35(36)18-26/h13-14,17-18,20-21,24,27-30,33,40H,6-12,15-16,19H2,1-5H3,(H2,36,37)/p+1,InChI=1S/C33H49N5O5/c1-21-14-22-6-5-10-37-30(35-3)38-12-9-23(17-36-11-13-39)33(19-38)26(22)16-27-28(29(40)41)31(42,18-32(21,27)33)20-43-25-8-4-7-24(15-25)34-2/h9,12,21-26,34,36,39,42H,4,7-8,10-11,13-20H2,1-3H3,(H,35,37)(H,40,41),InChI=1S/C31H53N3O8/c1-21(36)8-10-24(7-6-16-35)27(41-22(2)37)18-29(42-30(39)25(33-4)20-32-3)31(12-14-34-15-13-31)19-23-9-11-26(38)28(17-23)40-5/h9,11,17,21,24-25,27,29,32-36,38H,6-8,10,12-16,18-20H2,1-5H3
595.3741637720899,595.3733696679999,595.3832656559999
CNP0101653,CNP0386366,CNP0115374
C35H51N2O6+,C33H49N5O5,C31H53N3O8
Prenol lipids,nan,nan
O=C(OC(CCC1=CC(OC)=C(O)C=C1C=2C=C[NH+]=C(N)C2)CC(OC(=O)C)C3CCCC4CCC(C(C)C)C(C4)C3)C,O=C(O)C1=C2CC3C4C#CCN=C(NC)N5C=CC(CNCCO)C3(C5)C2(CC1(O)COC6CCCC(NC)C6)C(C)C4,O=C(OC(CC(OC(=O)C(NC)CNC)C1(CC2=CC=C(O)C(OC)=C2)CCNCC1)C(CCCO)CCC(O)C)C
1230,1230,1230
1.0,0.7708313381659754,0.8062933094447594
1.0,0.8159979714841554,0.8021318952443985,0.8007115290783151,0.7575558062916105,0.7021056741898883,0.538270605801224,0.5355456850542386,0.3534403814226617
InChI=1S/C40H53N3O4/c1-27-15-28(2)17-30(16-27)18-34-20-31(26-43-39(34)41)19-33-21-37(46)38(47-5)22-32(33)10-11-36(45)23-35(44)9-8-14-40(12-6-7-13-40)24-29(3)25-42-4/h10-11,15-17,20-22,26,29,42,46H,6-9,12-14,18-19,23-25H2,1-5H3,(H2,41,43),InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3,InChI=1S/C34H57NO10/c1-10-28-22(6)32-34(7,45-32)12-11-26(38)18(2)13-23(16-24(37)14-19(3)36)31(21(5)27(39)17-29(40)43-28)44-33-30(41)25(35(8)9)15-20(4)42-33/h11-12,18,20-25,27-28,30-33,37,39,41H,10,13-17H2,1-9H3,InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3,InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39),InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3,InChI=1S/C40H53N3O4/c1-4-5-6-13-30(44)20-17-28-25-36(47-31-14-9-10-15-31)39(45)37-32(28)22-18-27-12-8-7-11-26(2)16-21-33(37)34-24-29(19-23-35(34)46-3)38(27)43-40(41)42/h6,13,19,23,25-27,29,31,33-35,38,45H,4-5,9-12,14-17,20-21,24H2,1-3H3,(H4,41,42,43),InChI=1S/C40H53N3O4/c1-4-5-6-10-27(44)18-17-26-23-35(47-28-11-7-8-12-28)39(45)38-29(26)13-9-14-33(43-40(41)42)30-19-20-34(46-3)36-32(30)22-25-16-15-24(2)21-31(25)37(36)38/h6,10,19-20,22-24,28,30-34,36-37,45H,4-5,7-8,11-12,14-18,21H2,1-3H3,(H4,41,42,43),InChI=1S/C37H54N2O7/c1-32(19-40,12-8-20-11-15-39-27(38)16-20)36(5,44)31-30(46-31)35(4,43)26-17-21-6-7-23-28-24(10-14-34(26,3)37(21,28)45)33(2)13-9-22(41)18-25(33)29(23)42/h11,15-16,21-22,24-26,30-31,40-41,43-45H,6-10,12-14,17-19H2,1-5H3,(H2,38,39)/p+1
639.403607176,639.409480404,639.3982470239999,639.3982470239999,639.4094804040001,639.409480404,639.4036071759998,639.403607176,639.4003785200899
CNP0006592,CNP0163223,CNP0238875,CNP0324544,CNP0138569,CNP0381924,CNP0245188,CNP0089725,CNP0327273
C40H53N3O4,C33H57N3O9,C34H57NO10,C34H57NO10,C33H57N3O9,C33H57N3O9,C40H53N3O4,C40H53N3O4,C37H55N2O7+
nan,nan,nan,nan,Peptidomimetics,nan,nan,nan,nan
O=C(C=CC1=CC(OC)=C(O)C=C1CC2=CN=C(N)C(=C2)CC=3C=C(C=C(C3)C)C)CC(=O)CCCC4(CCCC4)CC(C)CNC,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C)CCCCC)C)CCCCC)C)CCCCC,O=C1OC(CC)C(C)C2OC2(C=CC(=O)C(C)CC(CC(O)CC(=O)C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(O)C1)C,O=CCC1CC(C)C(O)C=CC2(OC2C(C)C(OC(=O)CC(OC(=O)CC)C(C)C1OC3OC(C)CC(N(C)C)C3O)CC)C,O=C1OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC1CC(C)C)C(C)C)CC(C)C)C(C)C)CC(C)C)C(C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,O=C(C=CCCC)CCC1=CC(OC2CCCC2)=C(O)C3=C1C#CC4CC#CCC(C)CCC3C5CC(C=CC5OC)C4N=C(N)N,O=C(C=CCCC)CCC1=CC(OC2CCCC2)=C(O)C3=C1C#CCC(N=C(N)N)C4C=CC(OC)C5C4C=C6CCC(C)CC6C35,O=C1C2=C3C(CCC4(C)C(CC(CC2)C34O)C(O)(C)C5OC5C(O)(C)C(C)(CO)CCC6=CC=[NH+]C(N)=C6)C7(C)CCC(O)CC17
1237,1237,1237,1237,1237,1237,1237,1237,1237
1.0,0.902133522852777,0.8922252535542435,0.8918873105641153,0.8581154457724086,0.8429696352521165,0.8011239677381751,0.7966689575924026,0.7074208231671941
1.0,0.93766067704642,0.8800040453909194,0.8800040453909194,0.8674321888973462,0.8648054279875991,0.8634608559549195,0.861384520992289,0.8595851173020601,0.8590642211839813,0.8547537676603147,0.8540496434637465,0.8407302445220171,0.8407302445220171,0.8341866661080577,0.830403311241662,0.830403311241662,0.830403311241662,0.8252411374967519,0.8245791369056992,0.8241051916075974,0.8222221154997515,0.8216727169282197,0.8141696139694424,0.7824256257373191,0.7810833610660535,0.7801860447703102,0.7801135836259853,0.7747244931377655,0.7739201763645329,0.7630510516887676,0.761896163783886,0.7582768340404298,0.7452111510277633,0.7372959126655768,0.7372959126655768,0.7368636318248298,0.7368636318248298,0.7340863465066675,0.7271630009802668,0.7216106387247674,0.72020077415859,0.7122687152460205,0.7122687152460205,0.6993368269962874,0.6740304110176489,0.6740304110176489,0.6487850816333999,0.6474435964720485,0.5798966393281363,0.5783388881855461,0.5566899968950549,0.5563453432508169,0.5202980654671621,0.147377477331058
InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3,InChI=1S/C21H36O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3,InChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3,InChI=1S/C21H36O4/c1-15(2)17-7-6-11-20(4,24)13-18(22)14-21(5,25)12-10-19(23)16(3)8-9-17/h6-7,15,17,19,23-25H,3,8-14H2,1-2,4-5H3,InChI=1S/C21H36O4/c1-13(11-18(23)25-6)7-9-20(4)14(2)8-10-21(5)15(3)19(24)16(22)12-17(20)21/h13-14,16-17,19,22,24H,3,7-12H2,1-2,4-6H3,InChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3,InChI=1S/C21H36O4/c1-15-7-10-21(14-23)17(12-22)5-4-6-18(21)20(15,2)9-8-16-11-19(24-3)25-13-16/h5,15-16,18-19,22-23H,4,6-14H2,1-3H3,InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3,InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3,InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3,InChI=1S/C21H36O4/c1-14(11-19(22)24-6)7-9-20(4)15(2)8-10-21(5)16(3)12-17(25-23)13-18(20)21/h12,14-15,17-18,23H,7-11,13H2,1-6H3,InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3,InChI=1S/C21H36O4/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-20-21(24)19-23/h8,10,16,18,21-24H,1-7,9,11,13,15,17,19-20H2,InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3,InChI=1S/C21H36O4/c1-15(12-18(24)25)7-10-19(3)16(2)8-11-21(14-23)17(13-22)6-5-9-20(19,21)4/h6,15-16,22-23H,5,7-14H2,1-4H3,(H,24,25),InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,16-17,20,22,24H,1,6-9,11-14H2,2-5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,15-16,20,22,24H,4,6-9,11-14H2,1-3,5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3,InChI=1S/C21H36O4/c1-14(12-19(24)25-5)6-8-16-15(13-22)7-9-17-20(2,3)18(23)10-11-21(16,17)4/h7,14,16-18,22-23H,6,8-13H2,1-5H3,InChI=1S/C21H36O4/c1-17(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-18(2)20(23)25-21(19)24/h17,22H,3-16H2,1-2H3,InChI=1S/C21H36O4/c1-16-8-7-11-19(4,23)12-14-21(18(2,3)24-6)15-13-20(5,25-21)17(22)10-9-16/h8,12,14,17,22-23H,7,9-11,13,15H2,1-6H3,InChI=1S/C21H36O4/c1-14(12-17(23)25-6)8-9-16-20(4)11-7-10-19(2,3)18(20)15(22)13-21(16,5)24/h12,15-16,18,22,24H,7-11,13H2,1-6H3,InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3,InChI=1S/C21H36O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)11-18(24)20(13,3)17(15)6-8-19(16,21)2/h12-18,22-25H,4-11H2,1-3H3,InChI=1S/C21H36O4/c1-5-6-12-15-21(24)17(3)16(2)20(23)18(21)13-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3,InChI=1S/C21H36O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-18,22-25H,3-12H2,1-2H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3,InChI=1S/C21H36O4/c1-14-13-17(23)18-20(2,3)10-6-11-21(18,4)16(14)8-7-15(9-12-22)19(24)25-5/h13,15-18,22-23H,6-12H2,1-5H3,InChI=1S/C21H36O4/c1-11(22)19-17(24)9-15-13-5-4-12-8-16(23)18(25)10-21(12,3)14(13)6-7-20(15,19)2/h11-19,22-25H,4-10H2,1-3H3,InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-10,20,22-23H,2-4,11-19H2,1H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3,InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,16,20,22-23H,6-9,11-14H2,1-5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,15-16,20,22-23H,4,6-9,11-14H2,1-3,5H3,InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,17-18H,6-9,14-16H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-5-6-13-18-20(23)16(2)17(3)21(18,24)15-12-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3,InChI=1S/C21H36O4/c1-14(2)16(4)12-17(23)15(3)8-7-10-20(5)18(24-20)9-11-21(6)19(13-22)25-21/h8,14,17-19,22-23H,4,7,9-13H2,1-3,5-6H3,InChI=1S/C21H36O4/c1-15(2)8-6-5-7-11-25-19-18(24)9-10-21(14-22)13-17(23)12-16(3)20(19,21)4/h12,15,18-19,22,24H,5-11,13-14H2,1-4H3,InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-8-16(4)17(5)12-20(25-21(24)11-15(3)13-22)10-14(2)9-18(6)19(7)23/h11,14,17-18,20,22H,4,8-10,12-13H2,1-3,5-7H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-21(25-2)20(24)15-17/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3,InChI=1S/C21H36O4/c1-14(13-18(23)25-6)12-17(22)21(5)15(2)9-11-19(3)16(21)8-7-10-20(19,4)24/h13,15-17,22,24H,7-12H2,1-6H3,InChI=1S/C21H36O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h12-18,22-25H,4-11H2,1-3H3,InChI=1S/C21H36O4/c1-13(2)18(22)9-6-14(3)17-8-7-15(4)21(17)11-10-16(19(23)12-21)20(24)25-5/h10,13-15,17-19,22-23H,6-9,11-12H2,1-5H3,InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23),InChI=1S/C22H32N4/c1-14(2)19-9-17(10-22-25-20-6-7-23-13-21(20)26-22)15(3)8-18(19)12-24-11-16-4-5-16/h6-8,13-14,16-19,24H,4-5,9-12H2,1-3H3,(H,25,26),InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/p+1
352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.261359632,352.261359632,352.261359632,352.26135963199994,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.262697024,352.26349112809
CNP0149376,CNP0155885,CNP0132691,CNP0234118,CNP0416987,CNP0363826,CNP0138899,CNP0154200,CNP0351416,CNP0349198,CNP0269634,CNP0366956,CNP0153594,CNP0329423,CNP0302075,CNP0123793,CNP0150659,CNP0358596,CNP0313905,CNP0280664,CNP0427910,CNP0289884,CNP0420223,CNP0143612,CNP0236152,CNP0121104,CNP0187485,CNP0180628,CNP0166856,CNP0219230,CNP0334575,CNP0389351,CNP0129896,CNP0137074,CNP0203225,CNP0307891,CNP0136940,CNP0436165,CNP0192200,CNP0156678,CNP0434837,CNP0317642,CNP0242566,CNP0257670,CNP0435115,CNP0264598,CNP0294205,CNP0306148,CNP0197948,CNP0294803,CNP0229235,CNP0281828,CNP0189676,CNP0176567,CNP0052546
C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C22H32N4,C24H34NO+
nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Benzene and substituted derivatives
O=C1CC(=CCCC(O)(C=CC(OC)(CCC(C)C1)C(O)(C)C)C)C,O=C(OC(C=CC=CCCCCCCCC(=O)OC)CCCCC)C,OC1C(=C)CCC(C=CCC(O)(C)CC(O)C(O)C(=C)CC1)C(C)C,O=C1CC(O)(C)CC=CC(CCC(=C)C(O)CCC(O)(C)C1)C(C)C,O=C(OC)CC(C)CCC1(C)C(C)CCC2(C(=C)C(O)C(O)CC21)C,OCC1=CCCC2C1(C)CC(O)C(C)C2(C)CCC3COC(OC)C3,OCC1=CCCC2C1(CO)CCC(C)C2(C)CCC3COC(OC)C3,OCC(CO)C1C2=CCC(O)(C)C3C(O)CC(CC)C3CC2(C)CC1,OC1(C)CCC(OC)C(O)(C)CC2OC1C3C2C(=C)CCC3C(C)C,OC1C(O)C(O)(C)C(C=CC(=CCOC)C)C2(C)CCCC(C)(C)C12,O=C(OC)CC(C)CCC1(C)C(C)CCC2(C(=CC(OO)CC21)C)C,O=C(OC)CCCCCCC1C(=O)CCC1C=CC(O)CCCCC,OCCCCCCCCCCCCC=CC#CC=COCC(O)CO,OCC(O)COC=CC#CC=CCCCCCCCCCCC(O)C,O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21C)CO)CO,O=C(CC(C(=C)C)C)C(C)CCCC1(OCC(=CCO)CCC1O)C,O=C(CC(=C)C(C)C)C(C)CCCC1(OCC(=CCO)CCC1O)C,O=C(C=C(C)C(C)C)C(C)CCCC1(OCC(=CCO)CCC1O)C,O=C(OC)CC(C)CCC1C(=CCC2C(C)(C)C(O)CCC12C)CO,O=C1OC(=O)C(=C1C)CCCCCCCCCCCCCCC(O)C,OC1CCC(=CCCC(O)(C=CC2(OC1(C)CC2)C(OC)(C)C)C)C,O=C(OC)C=C(C)CCC1C(O)(C)CC(O)C2C(C)(C)CCCC12C,OCCC(O)C1(C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1)C,OC1CC(O)C2(C)C(CCC3C4CCC(O)(C(O)C)C4(C)CCC32)C1,O=C(OC)CCCCCCCC1C(=O)C(=C(C)C1(O)CCCCC)C,O=C(OCC(O)CO)CCCCCCCC=CCC=CCC=CCC,OCC(O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,O=C(OC(CO)CO)CCCCCCCC=CCC=CCC=CCC,O=C(OC)C(CCO)CCC1C(=CC(O)C2C(C)(C)CCCC12C)C,OC(C)C1C(O)CC2C3CCC4CC(O)C(O)CC4(C)C3CCC21C,O=C(OCC1(COC(=O)CCCC)C(C=C(C)CC1C)C)CCCC,O=C(OCC(O)CO)CCCCCCCC=CC=CC=CCCCC,O=C(OC(CO)CO)CCCCC=CCC=CCC=CCCCCC,OCC=C(CO)CCC=C(CO)CCC=C(C)C(O)CC(=C)C(C)C,O=C(CC(=C(C)C)C)C(C)CCCC1(OC1CCC(=CCO)CO)C,O=C(CC(=C)C(C)C)C(C)CCCC1(OC1CCC(=CCO)CO)C,O=C(O)CC1OOC(C=C(C)CC(C=CCC)CC)(CC)CC1CC,O=C(O)C=CC1(OOC(CC)(CC(C)CC(C=CCC)CC)C1)CC,O=C(OC)CCCCCCCCC1(O)C(=C(C(=O)C1CCCC)C)C,OCC1OC1(C)CCC2OC2(C)CCC=C(C)C(O)CC(=C)C(C)C,O=C1C=C(C)C2(C)C(OCCCCCC(C)C)C(O)CCC2(CO)C1,O=C(O)CC1OOC(C=C1CC)(CC)CC(C)CC(C=CCC)CC,O=C(O)C(=C)C(C(=O)O)CCCCCCC=CCCCCCCCC,O=C(O)C(=C)C(C(=O)O)CCCC=CCCCCCCCCCCC,O=C(OC(CC(C(=C)CC)C)CC(C)CC(C(=O)C)C)C=C(C)CO,OC1=CC(=CC=C1OC)CCC(O)CC(O)CCCCCCCCC,OC1=CC=C(C=C1OC)CCC(O)CC(O)CCCCCCCCC,O=C(OC)C=C(C)CC(O)C1(C)C(C)CCC2(C)C1CCCC2(O)C,OC1CCC2(C)C(CCC3C2CC(O)C4(C)C(CCC34O)C(O)C)C1,O=C(OC)C1=CCC2(CC1O)C(C)CCC2C(C)CCC(O)C(C)C,O=C1OC(C1CC)C(C)CC(=CC(C(=O)C(C)C(O)C(C)CC)C)C,O=C(O)C(=C(C(=O)O)CCCCCCC=CCCCCCCCC)C,O=C(O)C=CC(O)(CC)CC(O)(C=C(C)CC(C=CCC)CC)CC,N=1C=CC=2N=C(NC2C1)CC3C(=CC(CNCC4CC4)C(C3)C(C)C)C,O1CCC(C2=CC=C(C=C2)C)(CC[NH2+]C(C=3C=CC=CC3)C)CC1(C)C
1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366,1366
0.9521350829566697,0.8402921410828382,0.8521841915130063,0.9607673928069,0.8486340856685191,0.7342187993015582,0.736810036270451,0.8161077808010543,0.6770718500681964,0.7507638827845821,0.8363943435005029,0.98223126261318,0.569217075599317,0.569217075599317,1.0,0.8432294360851244,0.841503392994995,0.8413908708204872,0.968431336100646,0.8765454545259682,0.7003682497151061,0.8438331320898836,0.7953154246686217,0.6096516369545723,0.9387216956988175,0.8564267915985061,0.5938736354363979,0.879725086228608,0.9020425924214536,0.5994584901240552,0.7194246638969332,0.7969700477107923,0.7300715059509525,0.6812814433595813,0.8609808029947394,0.8680539341915023,0.671858319874488,0.6228263649478015,0.9207800519435081,0.7313420109621988,0.7516529660103991,0.6643823347379039,0.8967624207901901,0.8450278682686266,0.7364071512414929,0.45472688177752874,0.4540446115296302,0.7515173909116277,0.5599775415677676,0.8144814344982283,0.7642190193095489,0.8711580676409395,0.6275242402775019,0.39179532232248193,0.2596122861403048
1.0,0.3659944495193585
InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2,InChI=1S/C29H45NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h17,22-23,30-31H,1,6-16,18-19H2,2-5H3/p+1
424.35635717582,424.35739151209
CNP0204149,CNP0113487
C26H48O4-2,C29H46NO+
nan,nan
O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],OCCCC12CCC3CCC(C4=CC(=C5CC(C(=C)C)CCC5(C)C4)C)(CC1)[NH2+]C32C
1814,1814
1.0,0.5992787808381983
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C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C18H24N2O2S,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C17H22N3O4-,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C14H24N2O7,C19H24O5,C26H20,C19H24O5,C20H20N4O,C20H20N4O,C19H24O5,C20H20N4O,C20H20N4O,C19H24O5,C19H24O5,C20H20N4O,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C20H20N4O,C19H24O5,C15H28N2O2S2,C19H24O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Benzofurans,nan,nan,Isobenzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Naphthofurans,nan,nan,Prenol lipids,nan,nan,Naphthopyrans,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan
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1.0,0.9146267298669974,0.5353817358942271,0.4571154031375252,0.3507105879814577,0.2646620683480173,0.152584745789718
InChI=1S/C22H40O5/c1-2-3-5-9-17-13-14-18(21(25)16-17)10-6-4-7-11-19(22(26)27)20(24)12-8-15-23/h13-14,17-21,23-25H,2-12,15-16H2,1H3,(H,26,27),InChI=1S/C22H40O5/c1-6-27-22(5)13-11-18(16(2)3)14-20(25)21(4,26)12-7-8-17(15-23)9-10-19(22)24/h8,14,16,19-20,23-26H,6-7,9-13,15H2,1-5H3,InChI=1S/C23H36N4O/c1-25(2)21-8-6-18(7-9-21)23(28)24-15-22-14-19-10-13-27(22)17-20(19)16-26-11-4-3-5-12-26/h6-9,19-20,22H,3-5,10-17H2,1-2H3,(H,24,28),InChI=1S/C23H34N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h5,8,11,13,17-19,21,24H,2-4,6-7,9-10,12,14-16H2,1H3/p+2,InChI=1S/C23H36N4O/c1-23(2)18-26(22(28)24-15-19-9-5-3-6-10-19)17-21-16-25(13-14-27(21)23)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-18H2,1-2H3,(H,24,28),InChI=1S/C22H40O5/c1-5-19(4)22(25)27-17-20(23)16-26-21(24)15-13-11-9-7-6-8-10-12-14-18(2)3/h5,18,20,23H,6-17H2,1-4H3,InChI=1S/C25H37NO2/c1-22-10-15-6-7-18(22)21(27)25-12-16-4-3-9-26-20(16)17-5-2-8-23(17,25)13-19(25)24(28,11-15)14-22/h6-7,15-21,26-28H,2-5,8-14H2,1H3/p+1
384.2875743799999,384.28757438,384.288911772,384.28781461218,384.288911772,384.28757438,384.28970587609
CNP0095644,CNP0435039,CNP0004441,CNP0051471,CNP0108785,CNP0127128,CNP0360981
C22H40O5,C22H40O5,C23H36N4O,C23H36N4O+2,C23H36N4O,C22H40O5,C25H38NO2+
nan,nan,nan,nan,nan,nan,nan
O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCCO,OCC1=CCCC(O)(C)C(O)C=C(CCC(OCC)(C)C(O)CC1)C(C)C,O=C(NCC1N2CCC(C1)C(CN3CCCCC3)C2)C4=CC=C(C=C4)N(C)C,N1=C(C=C(N1C)C2C[NH+]3CCC2CC3C[NH2+]CC=4OC=CC4)C5CCCCC5,O=C(NCC=1C=CC=CC1)N2CC3N(CCN(C3)C4CCCCC4)C(C)(C)C2,O=C(OCC(O)COC(=O)CCCCCCCCCCC(C)C)C(=CC)C,OC1C2C=CC3CC(O)(CC2(C)C3)C4CC56CCCC6C7[NH2+]CCCC7CC145
1274,1274,1274,1274,1274,1274,1274
1.0,0.9946201229285945,0.6587084851821319,0.6206649228630128,0.561140376681766,0.703248615052298,0.4995463160691673
1.0,0.9989017591011052,0.9475959625488216,0.9151459777103512,0.8537812667086835,0.8520156743297834,0.8220054756440921,0.8038126969066061,0.7888764567161732,0.7871988884036554,0.7317856019590899,0.6915244303656688,0.6886443594646017,0.6684029417696201,0.6682494991190898,0.6538737540395658,0.6529730746571136,0.6498552144914778,0.6174110044730866,0.5920613389403733,0.591889806654263,0.591889806654263,0.5711908019129205,0.5510934932651425,0.5459279078437458,0.5318995958437619,0.5251406631650941,0.508654360901216,0.5079683735499385,0.4967095189833271,0.4647978483645415,0.4645332470942874,0.4630714436915895,0.4576150379869249,0.4571291951215179,0.4447149201216217,0.4371229391957644,0.4338660309613983,0.4335901223625394,0.4295362736201056,0.4193569062693168,0.3977719864410985,0.3977719864410985,0.3757727220281199,0.3694554416462988,0.3610860788427021,0.3585778153010974,0.3575191070079974,0.3472861734027569,0.346009530250715,0.3343077547293246,0.3177330116471213,0.3157725627059462,0.3120395896968942,0.3042592869261086,0.2809793639159802,0.2261160181381433,0.2246030264189727,0.2231490428048737,0.2028263758019859,0.1840597601044072,0.1837139987456883,0.1837139987456883,0.1817080219325158,0.1815175566859862,0.1814045699584251,0.1814045699584251,0.1768413674332965,0.1749610823743695,0.1664641042834611,0.1662572532273691,0.1556412859493236,0.1443440923070021,0.0176285461145823,0.0169031235488201
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418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.2719243159999,418.271924316,418.271924316,418.271924316,418.2719243159999,418.271924316,418.2719243159999,418.2719243159999,418.271924316,418.271924316,418.2719243159999,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.2719243159999,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.271924316,418.269238948,418.271924316,418.271924316,418.2719243159999,418.2719243159999,418.271924316,418.27003305209,418.271924316,418.27003305209,418.271924316,418.271924316,418.271924316,418.271924316,418.2719243159999,418.2719243159999,418.2719243159999,418.2719243159999,418.2719243159999,418.271924316,418.2719243159999,418.2719243159999,418.2719243159999,418.2719243159999,418.2719243159999,418.271924316,418.2719243159999,418.2719243159999,418.271924316,418.2719243159999,418.271924316,418.271924316,418.271924316,418.2719243159999,418.273261708,418.273261708
CNP0304656,CNP0152751,CNP0419588,CNP0411754,CNP0267824,CNP0212737,CNP0431057,CNP0113297,CNP0078855,CNP0079188,CNP0133996,CNP0133989,CNP0330392,CNP0092237,CNP0120375,CNP0427382,CNP0436666,CNP0087688,CNP0183261,CNP0307711,CNP0303593,CNP0360799,CNP0182442,CNP0221530,CNP0126806,CNP0312791,CNP0292020,CNP0303897,CNP0216721,CNP0321163,CNP0107986,CNP0234773,CNP0334499,CNP0426551,CNP0151311,CNP0149864,CNP0172161,CNP0296415,CNP0309478,CNP0248133,CNP0013393,CNP0241962,CNP0279079,CNP0086448,CNP0134655,CNP0203555,CNP0045210,CNP0430660,CNP0212365,CNP0192813,CNP0114907,CNP0272160,CNP0420226,CNP0332217,CNP0180453,CNP0143336,CNP0237190,CNP0080785,CNP0193114,CNP0162706,CNP0034653,CNP0323856,CNP0371685,CNP0378724,CNP0370578,CNP0141429,CNP0287529,CNP0250054,CNP0196063,CNP0134289,CNP0062147,CNP0287074,CNP0167049,CNP0069302,CNP0011202
C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C21H34N6O3,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C23H36N3O4+,C25H38O5,C23H36N3O4+,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C26H34N4O,C26H34N4O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C(OC)=C(C(=O)C(OC(=O)C)=C1C)CCCCCCCCCC=CCCCC,O=C1C(OC(=O)C)=C(C(=O)C(OC)=C1C)CCCCCCCCCC=CCCCC,O=C(OC(CCC1=CC=C(O)C=2OC3CCCC3CCC21)CC(O)CCCCC)C,O=C(OC1(CCC2=CC=C(O)C(OC3CCCC3)=C2)CCC(CCCC)C(O)C1)C,O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)(C)CC)C32)C)CC(O)C1,O=CC(=C)C1C(=O)C2OC23C(OC(=O)CCCCCCCCC)CCC(C)C3(C)C1,O=C1OC(C(=C1)CO)CC=C(CO)CCC=C(C)CCC2(O)C(=C)CCCC2(C)C,O=C(OC)CCC(=O)OCC12CCC3C4(C)CCCC(C)(C)C4CCC3(C1)C5OC52,O=C(OC1OC(=O)C=C1CCC2(C)C(C)CCC3(C(=CCCC32)C)C)OC(C)(C)C,O=C1OC2CC3C(CCC4C(C)(C)CCCC34CO)C5CC(O)C(C(=O)C)C1C25C,O=C1OC(C(=C1)CO)CC=C(CO)CC=CC(O)(C)CCC2=C(C)CCCC2(C)C,O=C1OC(O)C(=C1)C(O)CC=C(CO)CCC=C(C)CCC2=C(C)CCCC2(C)C,O=C1OC(C(=C1)CO)CC=C(CO)CCC=C(C)CCC2=C(C)C(O)CCC2(C)C,O=C(C=CC(CC)CCO)CCC1=CC(OC2CCCC2)=C(O)C(=C1)CCCOC,O=C1OC(O)C2=C1C(O)CC3C2(C)CCC4C3(C)CCC5C(C)(C)CCCC54CO,O=CC1=CC(O)C2C3(C)CCCC(C)(C)C3CCC2(COC(=O)CC(C)C)C1C=O,O=C1OCC2C1=CC(O)C3C4(C)CCCC(C)(C)C4CCC23COC(=O)CC(C)C,O=C1OC(O)C(=C1)C2OC3(CO)CCC4C5(C)CCCC(C)(C)C5CCC4(C)C3C2,O=C(OC1C=C(C)CC(OC(=O)C(=CC)C)C2C(O)(CCC12C)C(C)C)C(=CC)C,O=C1OC(O)C(=C1)CCC=C(C)CCC=C(C)CCC2(C(=O)C)C(O)CCC2(C)C,O=C1OC(O)(C=CC2(OC3(C)CC(O)C4C(C)(C)CCCC4(C)C3CC2)C)C(=C1)C,O=C1OC(=CC(O)C2(OC3(C)CC(O)C4C(C)(C)CCCC4(C)C3CC2)C)C(=C1)C,O=CC=C1C(=O)OC2(C)C(O)CC3C4(C)CCCC(C)(C)C4CCC3(C)C2CC1O,O=C1OC(C(=C1)C)C(O)C=C(C)CCC2C(=C)CC(O)C3C(C)(CO)CCCC23C,O=C1OC(=CC=C(C)CCC2C(O)(C)CC(O)C3C(C)(CO)CCCC23C)C(=C1)C,O=C(OC1C(OC(=O)C(C)CC)C(C(=C)C)CC2(C)C(C)CC(=O)CC12)C(=CC)C,O=C(OC1CC(O)C(C)(C)C2CC(=O)C3(OC(C=C)(C)CCC3C12C)C)C(=CC)C,O=C(OC1CC(=CCC2(C)C(OC(=O)C(=CC)C)CC(O)(C(C)C)C12)C)C(=CC)C,O=C(O)C1(C)C(OC(=O)CC(C)C)CCC2(C)C3CCC(C=C)=C(C)C3CC(O)C12,O=C(OC1C(=O)C(C)C(C)(CCC(C)CC(=O)O)C2CCC=C(C)C12C)C(=CC)C,O=CC1=CCCC2C1(COC(=O)C=C(C)C)CCC(C)C2(C)CCC(C)CC(=O)O,O=CC(CC(=O)O)C1(O)OCC(=CC1)CCC2(C)C(C)CCC34CC4(C)CCCC23,O=C1OC(O)C(=C1)C2OCC3(O)CCC4C5(C)CCCC(C)(C)C5CCC4(C)C3C2,O=C1OC(O)C2=C1C3(C)C(O)CC4C5(C)CCCC(C)(C)C5CCC4(C)C3CC2O,O=C1OC(O)C2=C1C(O)CC3C2(C)C(O)CC4C5(C)CCCC(C)(C)C5CCC34C,O=C(OCC(C)C1C(O)C=C(C)CCC=C(C)CC1OC(=O)C(=CC)C)C(=CC)C,O=C(OCCCCCCCCCCCCCCCC(=O)O)C=CC1=CC=C(O)C=C1,O=C(OC1CC(O)C2(C)C3CCC(OC3(C(=O)CC2C1(C)C)C)(C=C)C)C(=CC)C,O=C(OC1C=CC(C)(CC=C(CO)CCC2OC12C)CCC(O)C(=C)C)C=C(C)C,O=C(OC1C=CC(C)(CC=CC(O)(C)C)CC=C(CO)CCC2OC12C)C=C(C)C,O=C(NCCNC(=O)C1CN2CCC1CC2CN3N=NC(=C3)C4(O)CCCCC4)C,O=C1OC(C(=C1)CO)CC=C(CO)CCC=C(C)CCC=C(C)CCC=C(C)CO,O=C1OC(C(=C1)CO)CC=C(CO)CCC=C(C)CCC=C(C)CCC(O)C(=C)C,O=CC1=CCC2C(CCC2(C)CC3C1C(=O)CC3(O)C)C(C=CC(O)C(O)(C)C)C,O=C(OC1CCC2(C)C(CCC34C=C(C)C(CCC32O)C4)C1(C(=O)O)C)CC(C)C,O=C(O)C=C(C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CO)C,O=C(N1CCCC1)C2OC(CCC2O)CC[NH+]3CCN(C=4C=CC=CC4OC)CC3,O=C(O)C=C(C(=O)O)CCC=C(C)CCC=C(C)CCC1C(C(=O)CCC1(C)C)C,O=C(N)C1CCN(C(=O)CC2CC[NH+](CC3=CC=C(OC)C=C3O)CC2CC)CC1,O=C(OC1CC(OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C)CC(C)C,O=C1OC(O)C(=C1)C2OC(O)C3CCC4C(C)(CCC5C(C)(C)CCCC54C)C3C2,O=C(OC1C(=C)C2CCC3(O)C4(C)CCCC(C(=O)O)(C)C4CCC13C2)CC(C)C,O=C(O)C=C(C)CCC1C(=C)CCC2C(C)(CO)C(OC(=O)C(=CC)C)CCC12C,O=C(OC1C(=O)C(C)(C)C2CCC34CC(CCC3C2(C)C1)C(O)(CO)C4)C=C(C)C,O=C(OC1CC=C(C)C(O)CC2C(=C)C3C(CCC3(C)C(OC(=O)CC)C2)C1C)C,O=CC1(C)CCCC2(C)C(CCC(=CCC3OC(=O)C=C3C)C)C(O)(C)CC(O)C12,O=C(OC1CCC2(C)C3CCC4(C)C(C(=O)C)CCC4C3CC(OC(=O)C)C2C1)C,O=C(OC1CC2CCC3C4CC(=O)C(CC)C4(C)CCC3C2(C)CC1OC(=O)C)C,O=C(OC)CCC(=O)OCC1(C)CCCC2(C)C1CCC34CC(C)(CCC23)C5OC54,O=C1OC(C(=C1)C)CC=C(C)CCC2C(O)(C)CCC3C(C(=O)O)(C)CCCC23C,O=C(OC1CCC2(C)C(CCC3C4CCC(C(=O)C)C4(C)C(OC(=O)C)CC32)C1)C,O=C(OC1CCC2(C)C3C(=O)CC4(C)C(CCC4C3CCC2C1)C(OC(=O)C)C)C,O=C1CC2(C)C(CCC2C3(OCCO3)C)C4CCC5CC6(OCCO6)CCC5(C)C14,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C(C(=O)C)C(OC(=O)C)CC34)C1)C,O=C(OCC(=O)C1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C)C,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC(=O)C4(OC(=O)C)C)C1)C,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4(OC(=O)C)C(=O)C)C1)C,O=C(O)C=C(C)CCC1C(=CCC2C(C)(C)C(OC(=O)C(=CC)C)C(O)CC12C)C,O=C1OC(O)C(=C1)CCC=C(C)CCC=C(C)CCC(=O)C(C)(C)CCCC(=O)C,O=C(O)CC1(O)OOC(C)(CC(C)CCCCCCC=CC=2C=CC=CC2)CC1C,O=C(OC1CCC2C3CCC4CC(OC(=O)C)(C(=O)C)CCC4(C)C3CCC12C)C,O=C1OC(C(=C1)C)C(O)C=C(C)CCC2C(O)(C)CC3OCC4(C)CCCC2(C)C34,O=C1OC(C)C(O)C1CCCCCCCCCCCCCC2=CC=C3OCOC3=C2,O=C(NCC1N2CCC(C1)C(CN3C=4C=CC=CC4CC3)C2)C5=CC=C(C=C5)N(C)C,O=C(NCC1N2CCC(C1)C(CN3CCN(C=4C=CC=CC4)CC3)C2)C=5C=CC=CC5
1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203,1203
0.9799415676005868,0.9680561741670559,0.8499276008290263,0.8414579962110149,1.0,0.9173822873750651,0.9082503250309943,0.8421299073558363,0.8119113813344387,0.8279161392731069,0.8476428153562245,0.8126981117693135,0.8244858243140561,0.7065926527720244,0.8520297321509851,0.9090094810451915,0.9774971272451917,0.8589664392322297,0.9375662443889019,0.8308092801791092,0.7872585720894891,0.756774908867018,0.8915207183367105,0.7674483846013267,0.668129527092583,0.8120033636541205,0.8303529155972397,0.8998910807719211,0.8098241354390545,0.8437677640634428,0.8581184937013061,0.7642511012935358,0.7626332968964715,0.7888334300473875,0.7740925130666277,0.8607825085132845,0.6372923463241517,0.7765912553259292,0.8044167332722404,0.8043840830475577,0.528374103688998,0.6343711644244195,0.6662281070495449,0.6446760930097828,0.7218765555673902,0.5958508017835225,0.516699791746311,0.6301672572336867,0.5093578267407745,0.7674768742055997,0.6798104129073803,0.7090792929533093,0.7427022914312188,0.617495588735124,0.721327262545814,0.6996438342724636,0.5472717167259348,0.5141036153474179,0.5213948043222527,0.6532047247518056,0.5155249492249397,0.5055110165936165,0.47233199433895856,0.502630808549444,0.4977005140768934,0.4934316399855613,0.49710044928146996,0.6547178968349627,0.6147229275502134,0.4356671459345804,0.48883257512013223,0.6351947332995148,0.48151624322452674,0.33661643243544026,0.33415828891418964
1.0,0.9558241370109442,0.722515292553107,0.5712831497687924,0.5410208076779185,0.5410208076779185,0.5216809447975076,0.4156467433779466,0.3834736893312611,0.3834736893312611,0.2015779564937496,0.1871757299094494,0.1013051876598983,0.0957308588805644,0.0900781928372488
InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28),InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3,InChI=1S/C24H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-18-19-20(28-23(2,3)27-19)21-22(26-18)30-24(4,5)29-21/h18-22H,6-17H2,1-5H3,InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/p+1,InChI=1S/C20H40N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23),InChI=1S/C20H40N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23),InChI=1S/C25H40N4O2/c1-18(2)23-14-21(15-24(30)26-11-12-29(4)5)19(3)13-22(23)17-28-25(31)27-16-20-9-7-6-8-10-20/h6-10,13,18,21-23H,11-12,14-17H2,1-5H3,(H,26,30)(H2,27,28,31),InChI=1S/C24H44O6/c1-18(2)10-7-14-23(5,29-27)15-8-11-19(3)12-9-16-24(6)17-13-21(28-30-24)20(4)22(25)26/h10,19-21,27H,7-9,11-17H2,1-6H3,(H,25,26),InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28),InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28),InChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/p+1,InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1,InChI=1S/C27H41NO3/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28/h18,21-24H,3-17H2,1-2H3/p+1,InChI=1S/C27H41NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h13,18,22,24H,1,5-12,14-17,19H2,2-4H3/p+1,InChI=1S/C27H41NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h6,20-23H,3-5,7-18H2,1-2H3/p+1
428.313789128,428.313789128,428.313789128,428.3159206240899,428.31110376,428.31110376,428.31512652,428.313789128,428.3137891279999,428.3137891279999,428.3159206240899,428.3159206240899,428.31592062409,428.31592062409,428.31592062409
CNP0003269,CNP0131798,CNP0191355,CNP0057056,CNP0216716,CNP0337034,CNP0120711,CNP0042976,CNP0083115,CNP0083147,CNP0295679,CNP0069350,CNP0169863,CNP0064600,CNP0050661
C24H44O6,C24H44O6,C24H44O6,C27H42NO3+,C20H40N6O4,C20H40N6O4,C25H40N4O2,C24H44O6,C24H44O6,C24H44O6,C27H42NO3+,C27H42NO3+,C27H42NO3+,C27H42NO3+,C27H42NO3+
nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC(CO)COC(C(=O)O)C)CCCCCCCC=CCCCCCCCC,O=C(OCC(O)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC,O(CCCCCCCCCCCC)CC1OC2OC(OC2C3OC(OC13)(C)C)(C)C,O=C1C2=C(C)C3(OC4CC(C)C[NH2+]C4C3C)CCC2C5CCC6CC(O)CCC6(C)C15,N=C(N)NCCCC(N=C(O)C(N=C(O)C(N=C(O)C)CC(C)C)CC(C)C)CO,N=C(N)NCCCC(N=C(O)C(N=C(O)C(N=C(O)C)CC(C)C)C(C)CC)CO,O=C(NCC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)NCCN(C)C)CC2C(C)C,O=C(O)C(C)C1OOC(C)(CCCC(C)CCCC(OO)(C)CCC=C(C)C)CC1,O=C(O)C=CCCCCCCCCCCCCCCCOC1OC(C)C(O)CC1O,O=C(O)C=CCCCCCCCCCCCCCC(OC1OC(C)C(O)CC1O)C,O=C1CCC2(C)C(C(=O)CC3C4CCC5C(C[NH+]6CC(C)CCC6C5(O)C)C4CC32)C1,O=C1CC2C3C(=C(C)C4(OC5CC(C)C[NH2+]C5C4C)CC3)CC2C6(C)CCC(O)CC16,O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CC[NH+]5CCCCC5,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3C[NH+]4CCCCC4,O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCCC5
1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277
0.9662699701939855,1.0,0.5734226658745013,0.5290595491670639,0.39253483655338656,0.39253483655338656,0.4020845009649307,0.5109664510572101,0.567240744207966,0.567240744207966,0.27541333860093875,0.33770383074173604,0.40462293959759665,0.2017600845082284,0.4534947184913819
1.0,1.0,1.0
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-
,,
CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246
,,
Phenols,Phenols,Phenols
CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O
1391,1391,1391
1.0,1.0,1.0
1.0,0.985103007822708,0.960551130624531,0.9537694003583496,0.94054027155088,0.9294166131233684,0.9034993419498232,0.8960530058603166,0.8942863902255461,0.8560671472089117,0.8559381838245952,0.8432532851671606,0.8405003599374345,0.8311741974794388,0.823801996048925,0.8156016221300959,0.8031763865887284,0.7782814371947704,0.7777162583471544,0.7736135317370265,0.7672738254817818,0.7595748419727715,0.7557637459651831,0.7539207429335445,0.7491971542679756,0.738786638597011,0.7265283450286791,0.7230388868555812,0.7088800401066147,0.7070166187122031,0.6840215756721593,0.6804604415366957,0.6635401333740054,0.6358371934793057,0.6264198353997029,0.5980921894445843,0.5906781764801837,0.5800542242496595,0.5750357167615563,0.5740442139962334,0.5729401569443014,0.5674265047567241,0.5497299264016411,0.4573666870115699
InChI=1S/C25H35NO4/c1-6-7-8-9-18-15(3)13-17-12-14(2)10-11-19(17)25(18,5)23(29)20-22(28)21(16(4)27)26-24(20)30/h6-9,13-14,16-19,21,27,29H,10-12H2,1-5H3,(H,26,30),InChI=1S/C24H35N3O3/c1-2-3-4-8-12-25-22-15-23(29)21(16-28)20(22)14-18-11-13-26-24(27-18)17-30-19-9-6-5-7-10-19/h5-7,9-11,13,20-23,25,28-29H,2-4,8,12,14-17H2,1H3,InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3,InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27-28H,10-12,14H2,1-5H3,InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3,InChI=1S/C24H35N3O3/c1-5-25-23(30)27-11-9-17(13-22(28)29)18(15-27)12-21-20-14-19(24(2,3)4)7-6-16(20)8-10-26-21/h6-7,14,17-18H,5,8-13,15H2,1-4H3,(H,25,30)(H,28,29),InChI=1S/C24H35N3O3/c1-4-17(2)11-9-7-5-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3,InChI=1S/C24H35N3O3/c1-30-15-14-26(17-19-8-7-13-25-12-6-5-11-22(19)25)24(29)20-16-23(28)27(18-20)21-9-3-2-4-10-21/h2-4,9-10,19-20,22H,5-8,11-18H2,1H3,InChI=1S/C24H35N3O3/c1-24(2,3)10-12-25-21-14-22(29)20(15-28)19(21)13-17-9-11-26-23(27-17)16-30-18-7-5-4-6-8-18/h4-9,11,19-22,25,28-29H,10,12-16H2,1-3H3,InChI=1S/C24H35N3O3/c1-30-15-7-14-26(17-20-9-6-13-25-12-5-4-11-22(20)25)23(28)18-27-16-19-8-2-3-10-21(19)24(27)29/h2-3,8,10,20,22H,4-7,9,11-18H2,1H3,InChI=1S/C24H35N3O3/c1-18(27-17-19-8-3-4-10-21(19)24(27)29)23(28)26(14-15-30-2)16-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,18,20,22H,5-7,9,11-17H2,1-2H3,InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3,InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3,InChI=1S/C24H35N3O3/c1-29-16-15-27(17-19-7-6-13-25-12-4-3-8-21(19)25)24(28)18-26-14-11-20-22(26)9-5-10-23(20)30-2/h5,9-11,14,19,21H,3-4,6-8,12-13,15-18H2,1-2H3,InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3,InChI=1S/C24H35N3O3/c1-30-22-10-3-2-7-18(22)11-14-27-17-20(15-23(27)28)24(29)25-16-19-8-6-13-26-12-5-4-9-21(19)26/h2-3,7,10,19-21H,4-6,8-9,11-17H2,1H3,(H,25,29),InChI=1S/C25H35NO4/c1-15(27)28-17-8-10-23(4)16(12-17)6-7-18-19(23)9-11-24(5)20(18)13-21-25(24,14-26)30-22(2,3)29-21/h6,17-21H,7-13H2,1-5H3,InChI=1S/C24H35N3O3/c1-25(15-18-9-7-13-26-12-6-5-10-21(18)26)24(29)20-14-23(28)27(17-20)16-19-8-3-4-11-22(19)30-2/h3-4,8,11,18,20-21H,5-7,9-10,12-17H2,1-2H3,InChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3,InChI=1S/C25H35NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h7-8,11-12,16-18,21-22H,4-6,9-10,13-15H2,1-3H3,(H,26,27),InChI=1S/C24H35N3O3/c28-24(25-14-20-17-29-22-8-1-2-9-23(22)30-20)27(15-18-10-11-18)16-19-6-5-13-26-12-4-3-7-21(19)26/h1-2,8-9,18-21H,3-7,10-17H2,(H,25,28),InChI=1S/C24H35N3O3/c1-25(16-18-7-6-14-27-13-5-4-8-21(18)27)24(29)20-15-22(28)26(2)23(20)17-9-11-19(30-3)12-10-17/h9-12,18,20-21,23H,4-8,13-16H2,1-3H3,InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-27(4)10-11-28)14-23-25-26-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,28H,10-11,13-15H2,1-5H3,InChI=1S/C24H35N3O3/c1-29-15-14-27(17-20-6-5-12-25-11-4-3-7-22(20)25)24(28)18-26-13-10-19-16-21(30-2)8-9-23(19)26/h8-10,13,16,20,22H,3-7,11-12,14-15,17-18H2,1-2H3,InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-25-10-11-28-4)14-23-26-27-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,25H,10-11,13-15H2,1-5H3,InChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3,InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30),InChI=1S/C25H35NO4/c1-5-26-20-16-8-18-23(4)7-6-14(11-29-22(23)26)25(18,20)19-9-17(30-13(3)27)15-10-24(16,19)21(28)12(15)2/h14-22,28H,2,5-11H2,1,3-4H3,InChI=1S/C24H35N3O3/c1-17(2)22-14-19(15-23(28)27-9-11-30-12-10-27)18(3)13-20(22)16-25-24(29)26-21-7-5-4-6-8-21/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3,(H2,25,26,29),InChI=1S/C24H35N3O3/c28-24(25-20-9-10-22-23(15-20)30-14-4-13-29-22)27(16-18-7-8-18)17-19-5-3-12-26-11-2-1-6-21(19)26/h9-10,15,18-19,21H,1-8,11-14,16-17H2,(H,25,28),InChI=1S/C25H35NO4/c1-14-11-26-12-17-6-4-16-5-7-19-20(23(28)29-3)10-25(21(16)19)22(26)18(14)8-9-24(17,25)13-30-15(2)27/h14,17-20,22H,4-13H2,1-3H3,InChI=1S/C25H35NO4/c1-16-10-11-20-18(14-26(4)15-23(2,28)17-8-6-5-7-9-17)21(27)29-25(20)19(16)12-13-24(3)22(25)30-24/h5-9,16,18-20,22,28H,10-15H2,1-4H3,InChI=1S/C25H35NO4/c1-16(22(27)17-8-5-4-6-9-17)26(3)14-19-18-12-21-24(2,13-20(18)30-23(19)28)10-7-11-25(21)15-29-25/h4-6,8-9,16,18-22,27H,7,10-15H2,1-3H3,InChI=1S/C22H31N6O2/c1-16(29)26-13-7-18(8-14-26)28-12-4-5-19(28)22-24-21(25-30-22)17-6-9-23-20(15-17)27-10-2-3-11-27/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3/p+2,InChI=1S/C24H35N3O3/c28-23(29)17-20-10-12-27(24(30)19-5-4-6-19)18-21(20)9-11-25-13-15-26(16-14-25)22-7-2-1-3-8-22/h1-3,7-8,19-21H,4-6,9-18H2,(H,28,29),InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(30-16(3)28)25-9-6-17(11-19(24)25)15(2)22(25)29/h13,17-22,29H,2,5-12H2,1,3-4H3,InChI=1S/C24H35N3O3/c1-24(2,3)12-21(28)26-13-16-11-18(15-26)20-10-9-19(23(30)27(20)14-16)25-22(29)17-7-5-4-6-8-17/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,29),InChI=1S/C25H35NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19H,11,14H2,1-8H3,(H,26,28),InChI=1S/C22H32N6O2/c23-21(29)16-5-8-26(9-6-16)22(30)19-13-27-10-7-17(19)11-18(27)12-28-14-20(24-25-28)15-3-1-2-4-15/h3,14,16-19H,1-2,4-13H2,(H2,23,29)/p+1,InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3,InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(29)25-9-6-17(11-19(24)25)15(2)22(25)30-16(3)28/h13,17-22,29H,2,5-12H2,1,3-4H3,InChI=1S/C24H35N3O3/c1-14(22(29)26-16-7-8-16)17-9-11-24(3)12-10-18(15(2)20(24)21(17)28)27-23(30)19-6-4-5-13-25-19/h4-6,13-18,20-21,28H,7-12H2,1-3H3,(H,26,29)(H,27,30),InChI=1S/C24H35N3O3/c1-14(22(29)26-17-4-5-17)18-6-10-24(3)11-7-19(15(2)20(24)21(18)28)27-23(30)16-8-12-25-13-9-16/h8-9,12-15,17-21,28H,4-7,10-11H2,1-3H3,(H,26,29)(H,27,30),InChI=1S/C25H35NO4/c1-5-12(2)20(28)30-19-13(3)14-9-15-18-23-8-6-7-22(4)11-26(18)25(29,21(22)23)10-24(15,19)17(23)16(14)27/h12,14-19,21,27,29H,3,5-11H2,1-2,4H3
413.2566086,413.26784198,413.2566086,413.2566086,413.26784198,413.26784198,413.26784198,413.26784198000007,413.26784198,413.26784198000007,413.26784198000007,413.2566086,413.2566086,413.26784198,413.2566086,413.26784198,413.2566086,413.26784198000007,413.26784198000007,413.2566086000001,413.26784198000007,413.26784198000007,413.26784198,413.26784198,413.26784198,413.2566086,413.2566086000001,413.2566086,413.26784198,413.26784198000007,413.2566086,413.2566086,413.2566086,413.26540213618006,413.26784198000007,413.2566086,413.26784198,413.2566086,413.26595071609006,413.2566086,413.2566086,413.26784198000007,413.26784198000007,413.2566086
CNP0355261,CNP0005874,CNP0317637,CNP0302295,CNP0140413,CNP0294019,CNP0239162,CNP0143907,CNP0079594,CNP0229513,CNP0345859,CNP0225955,CNP0367358,CNP0319324,CNP0227271,CNP0320125,CNP0278240,CNP0409425,CNP0016379,CNP0138337,CNP0413742,CNP0278663,CNP0015499,CNP0412149,CNP0015519,CNP0367896,CNP0350168,CNP0286553,CNP0043201,CNP0199931,CNP0202150,CNP0393545,CNP0245789,CNP0059290,CNP0050611,CNP0425245,CNP0278513,CNP0432472,CNP0210923,CNP0341554,CNP0424514,CNP0263110,CNP0068101,CNP0424917
C25H35NO4,C24H35N3O3,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C24H35N3O3,C25H35NO4,C24H35N3O3,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C25H35NO4,C22H33N6O2+2,C24H35N3O3,C25H35NO4,C24H35N3O3,C25H35NO4,C22H33N6O2+,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,Quinolizines,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azaspirodecane derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
O=C1NC(C(=O)C1=C(O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C)C(O)C,OCC1C(O)CC(NCCCCCC)C1CC2=NC(=NC=C2)COC=3C=CC=CC3,O=C1C(C(=O)C(N1C)CO)=C(O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C,O=C1C(C(=O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C)=C(O)C(N1C)CO,O=C1C=C(NC)C(=O)C2=NN=C(C=CC(O)CCCCCCCCCC(C)C)C=C12,O=C(O)CC1CCN(C(=O)NCC)CC1CC2=NCCC=3C=CC(=CC23)C(C)(C)C,O=C1C=C(NC)C(=O)C2=NN=C(C=CC(O)CCCCCCCCC(C)CC)C=C12,O=C1N(C=2C=CC=CC2)CC(C(=O)N(CCOC)CC3CCCN4CCCCC43)C1,OCC1C(O)CC(NCCC(C)(C)C)C1CC2=NC(=NC=C2)COC=3C=CC=CC3,O=C1C=2C=CC=CC2CN1CC(=O)N(CCCOC)CC3CCCN4CCCCC43,O=C1C=2C=CC=CC2CN1C(C(=O)N(CCOC)CC3CCCN4CCCCC43)C,O=C1OC2CC3(C(=CC2C1CNCCC4=CC=C(OC)C(OC)=C4)C(C)CCC3)C,O=C(CCC=C(C)CCC=C(C)C)CC1C2=C(OC)C=3OCOC3C=C2CCN1C,O=C(N(CCOC)CC1CCCN2CCCCC21)CN3C=CC=4C(OC)=CC=CC43,O=C(CC1C2=C(OC)C=3OCOC3C=C2CCN1C)C(CC=C(C)C)CC=C(C)C,O=C(NCC1CCCN2CCCCC21)C3CC(=O)N(CCC=4C=CC=CC4OC)C3,N#CC12OC(OC2CC3C4CC=C5CC(OC(=O)C)CCC5(C)C4CCC31C)(C)C,O=C1N(CC=2C=CC=CC2OC)CC(C(=O)N(C)CC3CCCN4CCCCC43)C1,O=C(OC)C1=CC=CC(=C1)CN2CC3N(CC(O)C3)C4(C2)CN(C4)C5CCCCC5,O=C(OCC12COC3C=4C=CC=CC4OC(C)(CC1C)C3C2C)NC5CCCCC5,O=C(NCC1OC=2C=CC=CC2OC1)N(CC3CC3)CC4CCCN5CCCCC54,O=C1N(C)C(C2=CC=C(OC)C=C2)C(C(=O)N(C)CC3CCCN4CCCCC43)C1,OCCN(C)CC1C=C(C)C(CC2=NN=C(O2)C=3C=CC(OC)=CC3)CC1C(C)C,O=C(N(CCOC)CC1CCCN2CCCCC21)CN3C=CC=4C=C(OC)C=CC43,N=1N=C(OC1C=2C=CC(OC)=CC2)CC3C(=CC(CNCCOC)C(C3)C(C)C)C,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN(C)C(C)C(O)C=4C=CC=CC4,O=C(C=CC1C(O)CC(O)C1CC=CCCCC(=O)NCC)CCC=2C=CC=CC2,O=C(OC1CC2C3(CC1C(=C)C3O)C4CC5C6(C)CCC7COC6N(CC)C4C752)C,O=C(NC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)N3CCOCC3)CC2C(C)C,O=C(NC1=CC=C2OCCCOC2=C1)N(CC3CC3)CC4CCCN5CCCCC54,O=C(OCC12CCC3C(C)CN4CC2CCC5=C6C(CC5)C(C(=O)OC)CC61C43)C,O=C1OC23C4OC4(C)CCC3C(C)CCC2C1CN(C)CC(O)(C=5C=CC=CC5)C,O=C1OC2CC3(C)CCCC4(OC4)C3CC2C1CN(C)C(C)C(O)C=5C=CC=CC5,O=C(N1CCC(CC1)[NH+]2CCCC2[C]3[N][C]([N]O3)[C]4[CH][CH][NH2+][C]([CH]4)N5CCCC5)C,O=C(O)CC1CCN(C(=O)C2CCC2)CC1CCN3CCN(C=4C=CC=CC4)CC3,O=C(OC1CC2C3(C=NC(CC(=O)C)C2(C)CCC3)C4CC5C(=C)C(O)C14CC5)C,O=C1C(=CC=C2N1CC3CN(C(=O)CC(C)(C)C)CC2C3)NC(=O)C4CCCCC4,O=C1C(OC)=C(OC)NC(=C1C)CC=C(C)CC=CC(=CC(C(=O)C(=CC)C)C)C,O=C(N)C1CCN(C(=O)C2C[NH+]3CCC2CC3CN4N=NC(=C4)C5=CCCC5)CC1,O=C(ON=C(C1=CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C)C,O=C(OC1C(=C)C2CCC13C(O)CC4C5(C=NC(CC(=O)C)C4(C)CCC5)C3C2)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CC3)C)C4=NC=CC=C4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CC3)C)C=4C=CN=CC4,O=C(OC1C(=C)C2CC3C4N5CC6(C)CCCC47C(C2O)C13CC5(O)C67)C(C)CC
1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518
1.0,0.9806223781381568,0.9858251347624811,0.9790031715288177,0.9518828055473987,0.9512855271539512,0.9341512914132448,0.9283255901422944,0.9371484114779306,0.912787189547332,0.9122952388163164,0.9371281464832341,0.9333012465679356,0.8996690126114524,0.9260571003923896,0.9001664070644275,0.9209360809259356,0.8825387886471857,0.8739471230293723,0.8904902178454095,0.8686493736867876,0.8803545692322255,0.8667717645611293,0.8630007228091123,0.8633535739141921,0.8829980642646259,0.9243955263124445,0.8626583806395952,0.8476891961040832,0.8407233631331908,0.8540696818387943,0.8346124605454575,0.8355576463905026,0.7993955437723832,0.8003417421066695,0.8021148962907324,0.7828109039612192,0.790309714848843,0.7746743981251535,0.8020344539489477,0.7911595342532681,0.7753561041470233,0.7662126791818179,0.7371130330453872
1.0
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CCMSLIB00005464897
Steroids and steroid derivatives
C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O
1514
1.0
1.0
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
CCMSLIB00005721261
Cinnamic acids and derivatives
OC[C@H]1O[C@@H](OC(=O)\\C=C\\C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
796
1.0
1.0,0.9524894874572376,0.9524894874572376,0.9135295235375815,0.8475371882510863,0.8475371882510863,0.8406350008636544,0.7640111896735605,0.7616074299183424,0.7443269899555901,0.6386237356063802,0.6386237356063802,0.3556350872029897
InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)17-26(34)32-23-12-15-29(6)22(27(23)35-20(4)33)11-14-30(7)24-10-9-21(19(3)31-8)28(24,5)16-13-25(29)30/h11,17,19,21,23-25,27,31H,9-10,12-16H2,1-8H3,(H,32,34),InChI=1S/C35H48O/c1-25(2)15-16-29-10-4-5-11-30(29)20-27-19-28(23-32(36)22-27)21-31-12-6-14-34-33(31)13-8-18-35(34)17-7-9-26(3)24-35/h4-5,7,10-11,17,19,22-23,25-26,31,33-34,36H,6,8-9,12-16,18,20-21,24H2,1-3H3,InChI=1S/C35H48O/c1-3-4-5-12-29-13-6-7-14-30(29)21-27-20-28(24-32(36)23-27)22-31-15-8-17-34-33(31)16-10-19-35(34)18-9-11-26(2)25-35/h6-7,9,13-14,18,20,23-24,26,31,33-34,36H,3-5,8,10-12,15-17,19,21-22,25H2,1-2H3,InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3,InChI=1S/C35H48O/c1-24(2)10-9-11-25(3)29-16-17-30-28-23-33(36)32-22-27(15-14-26-12-7-6-8-13-26)18-20-35(32,5)31(28)19-21-34(29,30)4/h6-8,12-13,22,24-25,28-32H,9-11,16-21,23H2,1-5H3,InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h9,22-24,26-27H,6-8,10-20H2,1-5H3/p+1,InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,23-27H,6,8-20H2,1-5H3/p+1,InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h14,17,19,21-25,28H,9-13,15-16H2,1-8H3,(H,31,34),InChI=1S/C28H52O6/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-26(29)34-25(20-32-27(30)18-23(3)4)21-33-28(31)19-24(5)6/h22-25H,7-21H2,1-6H3
484.366493396,484.366493396,484.366493396,484.366493396,484.370516156,484.370516156,484.366493396,484.370516156,484.37852088009,484.37852088009,484.366493396,484.366493396,484.376389384
CNP0149733,CNP0146115,CNP0272749,CNP0123369,CNP0092058,CNP0105776,CNP0311420,CNP0052830,CNP0245854,CNP0029454,CNP0119966,CNP0239127,CNP0195225
C30H48N2O3,C30H48N2O3,C30H48N2O3,C30H48N2O3,C35H48O,C35H48O,C30H48N2O3,C35H48O,C31H50NO3+,C31H50NO3+,C30H48N2O3,C30H48N2O3,C28H52O6
nan,Steroids and steroid derivatives,Steroids and steroid derivatives,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan
O=C(OC1C(N=C(O)C=C(C)C)CCC2(C)C1CCC3C4CC=C(C(N(C)C)C)C4(C)CCC32)C,O=C(OC1CC2(C)C(CCC3C4CC=C(C(N(C)C)C)C4(C)CCC32)CC1N=C(O)C=C(C)C)C,O=C(OC1CC2(C)C(CCC3C4=CCC(C(N(C)C)C)C4(C)CCC32)CC1N=C(O)C=C(C)C)C,O=C(C=C(C)C)NC1CCC2(C(=CCC3(C)C2CCC4(C)C(CCC34)C(NC)C)C1OC(=O)C)C,OC=1C=C(C=C(C1)CC2CCCC3C2CCCC43C=CCC(C)C4)CC=5C=CC=CC5CCC(C)C,OC=1C=C(C=C(C1)CC2CCCC3C2CCCC43C=CCC(C)C4)CC=5C=CC=CC5CCCCC,OC1=CC(=CC=C1OCCN(CC)CC)C(CC)C(C2=CC=C(OCCN(CC)CC)C=C2)CC,O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(C#CC=5C=CC=CC5)=CC14,O=C(C1=CCC2C3CCC4CC(OC(=O)CC[NH+]5CCCC(C)(C)C5)CCC4(C)C3CCC12C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1)CC[NH+]5CCCC(C)(C)C5,O=C(OC1C(=CCC2(C)C1CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)NC(=O)C(=CC)C)C,O=C(C=C(C)C)NC1=CCC2(C)C(CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)C1OC(=O)C,O=C(OCC(OC(=O)CCCCCCCCCCCC(C)C)COC(=O)CC(C)C)CC(C)C
1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611
1.0,0.9756683436633299,0.9783063835878468,0.9578862763694259,0.8896272484761332,0.8895049474350716,0.8818122432379801,0.8569543947201458,0.9351259814822799,0.9333760421672669,0.8043958498410483,0.8060871007989459,0.7580889323066995
1.0,1.0,0.9398303965577858,0.9346671828376988,0.9336832538667016,0.9292823247954574,0.9292823247954574,0.9292823247954574,0.8854237096288337,0.8220755053186479,0.8220755053186479,0.8158225003822938,0.8132880270685765,0.8112810062730682,0.8110458450078533,0.8106307485897172,0.8091532721027443,0.8052064384108779,0.8052064384108779,0.8052064384108779,0.804377743653363,0.8025720614334301,0.8021959925249909,0.8021959925249909,0.8016013202127271,0.8016013202127271,0.800624495341068,0.7963190564970759,0.7928966347385733,0.7928966347385733,0.7884931663188784,0.7685123776467141,0.7618410004629869,0.7445431954135234,0.7445431954135234,0.7432619811381335,0.7417667719728875,0.6740491441045842,0.6656181301167879,0.5493234133750213
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448.355260016,448.355260016,448.352574648,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.355260016,448.355260016,448.35526001599993,448.355260016,448.352574648,448.35336875209
CNP0276130,CNP0317656,CNP0053443,CNP0282445,CNP0429152,CNP0018469,CNP0189076,CNP0356558,CNP0078158,CNP0144826,CNP0252176,CNP0307592,CNP0276987,CNP0116860,CNP0427428,CNP0431583,CNP0018049,CNP0199361,CNP0394537,CNP0427984,CNP0204072,CNP0330250,CNP0398888,CNP0430643,CNP0276624,CNP0430813,CNP0158088,CNP0303195,CNP0184363,CNP0299628,CNP0208809,CNP0244696,CNP0284610,CNP0124334,CNP0250832,CNP0156038,CNP0234485,CNP0357914,CNP0153576,CNP0051167
C28H48O4,C28H48O4,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C24H44N6O2,C26H46N3O3+
nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.336924584,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952
CNP0082935,CNP0228519,CNP0316400,CNP0255511,CNP0220153,CNP0212075,CNP0219502,CNP0248023,CNP0318063,CNP0135293,CNP0370768,CNP0228904,CNP0167351,CNP0429360,CNP0160955,CNP0079994,CNP0160485,CNP0242030,CNP0260359,CNP0328982,CNP0138241,CNP0418038,CNP0108317,CNP0301708,CNP0239271,CNP0390350,CNP0017691,CNP0290115,CNP0180736,CNP0428039,CNP0431650,CNP0126455,CNP0018642,CNP0018643,CNP0428185,CNP0026951,CNP0128325,CNP0431513,CNP0272302,CNP0118807,CNP0435076,CNP0105362,CNP0144174,CNP0103561,CNP0075095,CNP0290442,CNP0157991
C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4
nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan
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CNP0053443,CNP0431583,CNP0018469,CNP0189076,CNP0394537,CNP0430643,CNP0398888,CNP0184363,CNP0299628,CNP0204072,CNP0430813,CNP0234485,CNP0144826,CNP0244696,CNP0252176,CNP0250832,CNP0124334,CNP0116860,CNP0427428,CNP0018049,CNP0199361,CNP0284610,CNP0356558,CNP0427984,CNP0330250,CNP0158088,CNP0307592,CNP0276987,CNP0276624,CNP0282445,CNP0429152,CNP0303195,CNP0276130,CNP0317656,CNP0208809,CNP0153576,CNP0078158,CNP0156038,CNP0357914,CNP0051167
C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C26H46N3O3+
nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3,InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h16,18-26,30-33H,3,8-15H2,1-2,4-7H3,InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-23-28(20,7)26(32)24(31)25-27(6)14-13-22(30)19(5)21(27)12-15-29(23,25)33/h8-9,16-26,30-33H,10-15H2,1-7H3,InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3,InChI=1S/C29H50O4/c1-7-28(32,18(2)3)15-10-19(4)22-8-9-23-21-16-25(31)29(33)17-20(30)11-14-27(29,6)24(21)12-13-26(22,23)5/h7,18-25,30-33H,1,8-17H2,2-6H3,InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h16-17,19-21,23-26,30-33H,8-15H2,1-7H3,InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)23-14-24(31)26-21-13-25(32)29(33)15-20(30)8-11-28(29,7)22(21)9-10-27(23,26)6/h16-17,19-22,24-26,30-33H,8-15H2,1-7H3,InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h12,16,18-26,30-33H,8-11,13-15H2,1-7H3,InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28)
462.37091008,462.37091008,462.37091007999993,462.37091008,462.37091007999993,462.37091008,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091008,462.37091007999993,462.37091007999993,462.368224712,462.37091007999993,462.37304157609,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.37091007999993,462.368224712
CNP0107063,CNP0075630,CNP0325139,CNP0373307,CNP0168977,CNP0279765,CNP0253769,CNP0254833,CNP0313514,CNP0328282,CNP0165872,CNP0360065,CNP0150807,CNP0252723,CNP0128810,CNP0075409,CNP0311375,CNP0147055,CNP0018343,CNP0427567,CNP0255940,CNP0288174,CNP0110912,CNP0179336,CNP0409507,CNP0431081,CNP0215762,CNP0191336,CNP0432834,CNP0434733,CNP0278412,CNP0138059,CNP0135963,CNP0254184,CNP0161193,CNP0428798,CNP0198849,CNP0435499,CNP0124041,CNP0125787,CNP0368152,CNP0110090
C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C25H46N6O2,C29H50O4,C32H48NO+,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C25H46N6O2
nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCCCCC,O=C(OC)C=1C(O)=CC(OC)=CC1CCCCCCCCCCCCCCCCCCCC,O=C1C(=C(C(=O)C2(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)C1(O)C)C)C,O=C1C(=C(C)C(O)(C(=O)C)C21OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)C,O=C1C(=C(C)C2(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC12O)C(=O)C)C,O=C1C(=C(C(=O)C2(O)CCC(OC12C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C,O=C(OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14O)C,O=C(OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C)C,O=C(OCCCCCCCCCCCCCCCCCCCC(C)C)C=1C=CC=C(O)C1O,O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=1C=CC=C(O)C1O,O=C(OC1CC2C(CCC3(C)C(CCC23O)C(C)CCCC(C)C)C4(C)CCC(O)CC14)C,OC(C(=C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,OCCCC1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC1O,OCC(C)C(C(=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C)C,O=C(CCC(O)C(O)(C)C)C1CCC2(C)C1CCC3C4(C)CCC(O)C(C)(C)C4CCC32C,OC1CCC2C(CCC3(C)C2CCC4C(O)(CCC43C)C5(OC(CC5)C(O)(C)C)C)C1(C)C,OCC12CCC(O)CC2(OC)C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31,OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C5OC(C)(C)CCC5)C14,OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(O)(C)CCCC(O)(C)C)C)C,O=C(OCCCCNC(=N)N)C1=C2N(C(=NC1CCCCCCCCCCCC)N)CCC2,O=C(OCC(C)C)C(O)CCCCCCCCCCCCCCCCCC1=CC=C(O)C=C1,OCCCC1CCC23C[NH+]3CC45CC6=C(C)CCC6(C(C)CC74CCCC7)C5(C)CC#CCC12,OC1C2=C(CCC3(C)C2CCC3C(C)CCC(CC)C(C)C)C4(C)CCC(O)CC4(O)C1O,OC1C2=C3CCC(C(C)CCC(CC)C(C)C)C3(C)CCC2C4(C)CCC(O)CC4(O)C1O,OC1C=C2C3CCC(C(C)CCC(CC)C(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14O,O=C1CCC2(C)C(C1)CC(O)C3C4CCC(C(O)(C)CCC(CC)C(C)C)C4(C)C(O)CC32,O=C1CC2C3CCC(C(C)C(O)C(O)C(CC)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14,OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CC(O)C4C(O)(C)CCC(CC)C(C)C)C13,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(O)(C)CCC(C)C5CC5C)C4(C)C(O)CC32,OC1CCC2(C)C(CCC3C2CC(O)C4(C)C(CCC34O)C(O)(C)CCC(C)C5CC5C)C1,OC(C(=CC)C(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,OOC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)C(O)CC(CC)C(C)C,OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4CCC(C14)C(O)(C)CCC=C(C)C,OC1C=C2C(O)C(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)C(O)CC(CC)C(C)C,OC1CC2(C)C(CCC3(O)C4CCC(C(C)CCC(=C)C(C)C)C4(C)CC(O)C32)C(C)C1O,OC1CCC2(C)C(CCC3(O)C4CCC(C(C=CC(C)C(C)C)C)C4(C)C(O)C(O)C32)C1C,OC1CCC2(C)C3CCC4(C(=CCC4C3CC(O)C2(O)C1)C(O)(C)CC(C)C(C)C(C)C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(O)(C=C)C(C)C,OC1CCC2(C)C3C(O)CC4(C(=C(C)CC(C)C(C)C(C)C)CCC4C3CC(O)C2(O)C1)C,OC1CCC2(C)C3CCC4(C(=C(C)CC(C)C(C)C(C)C)CC(O)C4C3CC(O)C2(O)C1)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=C(C)C(C)C(C)C)C,O=C(OCCCCNC(=N)N)C1C(N=C2NC(CCCCCCCCC)CC3N2C1CC3)C
1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930
0.7028848784617671,0.5894623489018685,0.6655105427684346,0.6535453799079596,0.6450637999478585,0.6570735505816747,0.7389955574375696,0.7426472451878884,0.6099839229496574,0.6099839229496574,0.7106813845495868,0.9248971834435252,0.7999382997075594,1.0,0.7784270729395603,0.7333825599127025,0.8690515464736889,0.7207762001463682,0.49783150828463296,0.553688927970545,0.5229063264599628,0.5022801958995833,0.8691078353510279,0.8989302788886488,0.8502722816321115,0.7248620811612143,0.7056474709610656,0.8480879311104057,0.7287753292391005,0.7474474197470463,0.8777720323524405,0.6355825310681963,0.8690696567019011,0.8253551304498417,0.8618928536632262,0.9238014194493106,0.8308677985765227,0.8742650498146142,0.9057724012137442,0.9058486905833482,0.932364963031457,0.4224849030268174
1.0,0.6701996901513335,0.6403038854119008,0.0,0.0,0.0,0.0,0.0
InChI=1S/C21H30N2O3/c24-19-8-7-18(26-20(19)21(25)23-11-3-4-12-23)10-14-22-13-9-16-5-1-2-6-17(16)15-22/h1-2,5-6,18-20,24H,3-4,7-15H2/p+1,InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3/p+1,InChI=1S/C19H29N5O2/c25-18(20-14-3-4-14)16-11-23-8-5-13(16)9-15(23)10-24-12-17(21-22-24)19(26)6-1-2-7-19/h12-16,26H,1-11H2,(H,20,25),InChI=1S/C19H29N5O2/c1-13(25)18-12-24(22-21-18)10-16-9-14-7-8-23(16)11-17(14)19(26)20-15-5-3-2-4-6-15/h12,14-17H,2-11H2,1H3,(H,20,26),InChI=1S/C19H29N5O2/c1-19(2,3)13-24-11-6-8-15(24)18-22-17(23-26-18)14-7-5-9-20-16(14)21-10-12-25-4/h5,7,9,15H,6,8,10-13H2,1-4H3,(H,20,21),InChI=1S/C19H29N5O2/c1-19(2,3)13-24-10-5-6-15(24)18-22-17(23-26-18)14-7-8-16(21-12-14)20-9-11-25-4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,20,21),InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3,InChI=1S/C19H29N5O2/c25-18(7-3-8-22-19(26)16-14-20-9-10-21-16)23-13-15-5-4-12-24-11-2-1-6-17(15)24/h9-10,14-15,17H,1-8,11-13H2,(H,22,26)(H,23,25)
359.23291927209,359.23291927209,359.232125168,359.23212516800004,359.23212516800004,359.23212516800004,359.23614792800004,359.23212516800004
CNP0025096,CNP0136042,CNP0015354,CNP0013435,CNP0015624,CNP0015803,CNP0111296,CNP0159484
C21H31N2O3+,C21H31N2O3+,C19H29N5O2,C19H29N5O2,C19H29N5O2,C19H29N5O2,C24H29N3,C19H29N5O2
nan,nan,nan,nan,nan,nan,nan,nan
O=C(N1CCCC1)C2OC(CCC2O)CC[NH+]3CC=4C=CC=CC4CC3,OC1C2(CN3CC1(CCC)C[NH+](C2)C3C4=CC=C5OCOC5=C4)CCC,O=C(NC1CC1)C2CN3CCC2CC3CN4N=NC(=C4)C5(O)CCCC5,O=C(C=1N=NN(C1)CC2N3CCC(C2)C(C(=O)NC4CCCCC4)C3)C,N=1OC(=NC1C=2C=CC=NC2NCCOC)C3N(CCC3)CC(C)(C)C,N=1OC(=NC1C=2C=NC(=CC2)NCCOC)C3N(CCC3)CC(C)(C)C,C=1C=C(C=CC1NC)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C,O=C(NCCCC(=O)NCC1CCCN2CCCCC21)C3=NC=CN=C3
910,910,910,910,910,910,910,910
1.0,0.8540315406024269,0.8135882673633243,0.5037917797918364,0.5011565990595925,0.5011655724166127,0.5103054085881336,0.5033043109338641
1.0,1.0,1.0
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-
,,
CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246
,,
Phenols,Phenols,Phenols
CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O
1153,1153,1153
1.0,1.0,1.0
1.0,1.0,1.0
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-
,,
CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246
,,
Phenols,Phenols,Phenols
CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O
1329,1329,1329
1.0,1.0,1.0
1.0,0.8680366481512786,0.7443188574606001,0.6950338927351735,0.5238467691831867,0.4277801444825463,0.3870636129830955,0.3824215157168792,0.3730160327081985,0.2884865095476567
InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h18,21,24H,4-17H2,1-3H3,InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h15,17,19-20H,6-14,16H2,1-5H3,(H,23,24),InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3,InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3,InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24),InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22(26)20(24)17-18-21(22)25/h17-20,23-24,26H,2-16H2,1H3,InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h7-8,10-11,21,23-24H,2-6,9,12-20H2,1H3,InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h12-15,21,23-24H,2-11,16-20H2,1H3,InChI=1S/C22H40O4/c1-2-3-5-9-18-13-15-19(16-14-18)10-6-4-7-11-20(22(25)26)21(24)12-8-17-23/h13,15,18-21,23-24H,2-12,14,16-17H2,1H3,(H,25,26),InChI=1S/C25H38NO/c1-25(2,26(3,4)18-19-12-6-5-7-13-19)24-22-16-9-8-14-20(22)21-15-10-11-17-23(21)27-24/h5-7,12-13,21,23-24H,8-11,14-18H2,1-4H3/q+1
368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29479125609
CNP0280032,CNP0289041,CNP0190263,CNP0214967,CNP0270484,CNP0281181,CNP0119608,CNP0168170,CNP0087763,CNP0066056
C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C25H38NO+
nan,nan,nan,nan,Dioxanes,nan,Glycerolipids,nan,nan,nan
O=C(OC)C(=CCCCCCCCCCCCCCCC)C(O)C(=O)C,O=C(O)CC1OOC(C=C(CC)CC(CC)CCCC)(CC)CC1CC,O=C(OC)C(CCCCCCC=CCCCCCCCC)C(O)C(=O)C,O=C(OC)CC1OOC(CC)(CC(C)CC(C=CCC)CC)CC1CC,O=C(O)CC1OOC(CC)(CC(CC)CC(C=CCC)CC)CC1CC,O=C1C=CC(O)C1(O)C(O)CCCCCCCCCCCCCCCC,O=C(OCC(O)CO)CCCCCCCC=CCC=CCCCCCC,O=C(OCC(O)CO)CCCC=CC=CCCCCCCCCCCC,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCCO,O1C(C2=C(CCCC2)C3CCCCC13)C(C)(C)[N+](C)(C)CC=4C=CC=CC4
1393,1393,1393,1393,1393,1393,1393,1393,1393,1393
1.0,0.9163475419389919,0.8802441322425638,0.8417936216897901,0.7622732699244065,0.7184375867150131,0.7018370594844507,0.6983969065076264,0.7064059564342196,0.6600362339880707
1.0,0.9464270868873248,0.9353543845547476,0.925912781057198,0.919007569464872,0.9055846547424902,0.8920199047371316,0.8897173898629672,0.8620989296347796,0.8600405814812531,0.8516804391570085,0.8430565695427377,0.8286939645064236,0.7965405599176174,0.7059599970408447,0.6990140357416851,0.6978329243318563,0.6973466789127536,0.6962691167687153,0.6947245533690507,0.6578332617728428,0.6574719781992437,0.6462603070901596,0.6295024212160364,0.6293656408334538,0.6247013334100258,0.6232222501105171,0.6207516596083245,0.6064307673445886,0.5723433984841988,0.5553400375845493,0.4971660271572928,0.4959318392306909
InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3,InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3,InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3,InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,24H,3-17H2,1-2H3,InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24),InChI=1S/C22H38O4/c1-5-6-7-8-10-14-19(3)17-22(25)26-20(4)15-12-9-11-13-18(2)16-21(23)24/h13,17,20H,5-12,14-16H2,1-4H3,(H,23,24),InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3,InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3,InChI=1S/C22H38O4/c1-4-5-12-15-20(23)18(2)19(3)21(24)16-13-10-8-6-7-9-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26),InChI=1S/C22H38O4/c1-6-11-12-18(7-2)15-19(8-3)16-22(26,10-5)17-21(25,9-4)14-13-20(23)24/h11-14,16,18,25-26H,6-10,15,17H2,1-5H3,(H,23,24),InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3,InChI=1S/C22H38O4/c1-6-25-21(5)13-15-22(17(2)3)14-12-20(4,24)11-7-8-18(16-23)9-10-19(21)26-22/h8,12,14,17,19,23-24H,6-7,9-11,13,15-16H2,1-5H3,InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3,InChI=1S/C22H38O4/c1-15-8-9-18-20(3,4)11-7-12-21(18,5)17(15)10-13-22(6,25)19(24)14-26-16(2)23/h17-19,24-25H,1,7-14H2,2-6H3,InChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3,InChI=1S/C22H38O4/c1-15-8-9-16-19(2,3)10-7-11-20(16,4)22(15)13-12-21(26-22)14-17(23-5)25-18(21)24-6/h15-18H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(23)26-13-18(24)20(4)11-7-17-21(5)10-6-9-19(2,3)16(21)8-12-22(17,25)14-20/h16-18,24-25H,6-14H2,1-5H3,InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20-21(26-20)22(24)25/h17-18,20-21H,2-16H2,1H3,(H,24,25),InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24),InChI=1S/C22H38O4/c1-15-17(9-8-16(10-13-23)20(24)26-6)22(4)12-7-11-21(2,3)19(22)14-18(15)25-5/h16,18-19,23H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3,InChI=1S/C22H38O4/c23-16-10-13-21(22(25)26)12-9-7-5-3-1-2-4-6-8-11-19-14-15-20(17-19)18-24/h7,9,17,19,21,23-24H,1-6,8,10-16,18H2,(H,25,26),InChI=1S/C22H38O4/c1-16(10-14-26-17(2)24)7-8-19-21(4)12-6-11-20(3,15-23)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3,InChI=1S/C22H38O4/c1-16(10-14-23)7-8-19-21(4)12-6-11-20(3,15-26-17(2)24)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3,InChI=1S/C22H38O4/c1-15(11-14-23)7-8-18-21(5)12-10-19(26-16(2)24)20(3,4)17(21)9-13-22(18,6)25/h11,17-19,23,25H,7-10,12-14H2,1-6H3,InChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3,InChI=1S/C22H38O4/c1-16-13-22(17(2)26)19(7-5-6-10-20(22,3)4)21(16,15-25)11-8-18(14-24)9-12-23/h9,16,19,23-25H,5-8,10-15H2,1-4H3,InChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3,InChI=1S/C22H38O4/c1-15(13-20(24)26-6)7-9-17-16(14-25-5)8-10-18-21(2,3)19(23)11-12-22(17,18)4/h8,15,17-19,23H,7,9-14H2,1-6H3,InChI=1S/C22H38O4/c23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-21-22(25)20-24/h9,11,17,19,22-25H,1-8,10,12,14,16,18,20-21H2,InChI=1S/C22H38O4/c1-15(2)8-7-9-22(26)19(6)11-16(3)10-17(4)18(5)12-20(24)13-21(25)14-23/h7,9-10,18-26H,1,4,8,11-14H2,2-3,5-6H3
366.277009696,366.270484836,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696
CNP0317310,CNP0213767,CNP0243167,CNP0259422,CNP0398571,CNP0151869,CNP0180068,CNP0283029,CNP0318489,CNP0120784,CNP0422692,CNP0430473,CNP0073959,CNP0198975,CNP0338315,CNP0308523,CNP0418436,CNP0282571,CNP0112325,CNP0122458,CNP0311242,CNP0423097,CNP0410481,CNP0225015,CNP0161527,CNP0147890,CNP0143324,CNP0094361,CNP0290053,CNP0381827,CNP0166452,CNP0429237,CNP0428574
C22H38O4,C21H38N2OS,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Prenol lipids,Fatty Acyls,nan
O=C1OC(OC)(C(O)=C1CCCCCCC=CCCCCCCCC)C,O=C(N(C)CCC(C)CC(C)C(C)CC1=NC(C=C)CS1)C(C)CC,O=C(OC)CC1OOC(C=C(C)CC(C=CCC)CC)(CC)CC1CC,O=C1OC(CC(O)=C1C(=O)CCCCCCCCCCCCC)CCC,O=C(O)CC1OOC(C=C(CC)CC(C=CCC)CC)(CC)CC1CC,O=C(OC(C)CCCCC=C(C)CC(=O)O)C=C(C)CCCCCCC,O=C(OC)CC1OOC(CC(=CC(C=CCC)CC)C)(CC)CC1CC,OC1(C)CC2OC(C3C2C(=C)CCC3C(C)C)C(O)(C)CCC1OCC,O=C(O)CCCCCCCCCCC(=O)C(=C(C(=O)CCCCC)C)C,O=C(O)C=CC(O)(CC)CC(O)(C=C(CC)CC(C=CCC)CC)CC,O=C1OCC=CCCC(OC(=O)CCCCCCCCCCCC)CC1,OCC1=CCCC(O)(C=CC2(OC(CC1)C(OCC)(C)CC2)C(C)C)C,O=C(CC)C(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(=CC)C)C)C,O=C(OCC(O)C(O)(C)CCC1C(=C)CCC2C(C)(C)CCCC12C)C,O=C(OCC(O)C1(OC2(C)CCC3C(C)(C)CCCC3(C)C2CC1)C)C,O=C(OC(CCC(C)C1CCC(=CC1O)C)C(O)(C)CCC=C(C)C)C,O(C)C1OC(OC)C2(OC3(CC2)C(C)CCC4C(C)(C)CCCC43C)C1,O=C(OCC(O)C1(C)CCC2C(O)(CCC3C(C)(C)CCCC23C)C1)C,O=C(C=CC1OC1C(=O)O)CCCCCCCCCCCCCCCC,O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CC(OC)OC,O=C(OC)C(CCO)CCC1=C(C)C(OC)CC2C1(C)CCCC2(C)C,OCC(O)CC(O)CC(C(=C)CC1(OC(C=CCC(=C)C)C(C)C1)C)C,O=C(O)C(CC=CCCCCCCCCC1C=C(CO)CC1)CCCO,O=C(OCC=C(C)CCC1C(O)(C)CCC2C(C)(CO)CCCC12C)C,O=C(OCC1(C)CCCC2(C)C(CCC(=CCO)C)C(O)(C)CCC12)C,O=C(OC1CCC2(C)C(CCC(=CCO)C)C(O)(C)CCC2C1(C)C)C,O=C(OCC(=CCCC(=CCO)C)CCCC(C)C(O)CC=C(C)C)C,O=C(C)C12CC(C)C(CO)(CCC(=CCO)CO)C2CCCCC1(C)C,O=C1OC(CC(=C1)C)CC(C)CCCC(C)CCCC(OC(=O)C)(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1,O=C(OC)CC(C)CCC1C(=CCC2C(C)(C)C(O)CCC12C)COC,OCCCCCCCCCCCCCC=CC#CC=COCC(O)CO,OCC(O)CC(O)CC(C(=C)C=C(C)CC(C)C(O)C=CCC(=C)C)C
1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401
1.0,0.9644753534686727,0.9690153024960115,0.9668930302967385,0.9626167569892771,0.9657352666996525,0.948121293926771,0.9424622696763058,0.9523978935561631,0.939100995317093,0.9335921647534168,0.9261425307201256,0.9240667492727823,0.9019871687505548,0.8471805508740786,0.8659904238658529,0.8393392516307107,0.8433274558201168,0.8573256753172525,0.8517600054107972,0.8443503886664341,0.8382452763642454,0.8430978722532901,0.8332576132717503,0.8368273517943111,0.8345692237655968,0.8282051501540574,0.8280716244401134,0.8187921017578849,0.779727650321229,0.7958222307670849,0.7666929232866568,0.7666785671999349
1.0
InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3
CCMSLIB00004692181
Prenol lipids
C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12
765
1.0
1.0
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
CCMSLIB00000842020
Fatty Acyls
CCCCCCCCCCCC(=O)N(CCO)CCO
782
1.0
1.0
InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3
CCMSLIB00000579284
Organonitrogen compounds
CCCCCCCCCCCCCCC(C(CO)N)O
825
1.0
1.0
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
CCMSLIB00004716390
Organic sulfuric acids and derivatives
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
893
1.0
1.0,1.0
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1,InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
,
CCMSLIB00004716391,CCMSLIB00004716391
,
Organic sulfuric acids and derivatives,Organic sulfuric acids and derivatives
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+],CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
917,917
1.0,1.0
1.0,0.9741835893549085,0.9446227402467324,0.897227491099594,0.8935139111690209,0.8371246383795385,0.8137694779969407,0.4460037122373788
InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3,InChI=1S/C40H60O9/c1-9-11-24(3)40(46)25(4)12-10-13-35-36-15-14-31(47-36)20-30(41)18-27(6)32(42)21-33(43)29(8)26(5)16-23(2)17-34(44)38-19-28(7)37(48-38)22-39(45)49-35/h10,12-13,16,27-29,31,33-38,40,43-44,46H,2-3,9,11,14-15,17-22H2,1,4-8H3,InChI=1S/C39H55N7O4/c1-11-15-17-26(13-3)37(47)41-27-18-21-31(49-10)29(24-27)34-43-35-32(38(48)50-39(6,7)8)33(40-9)36(46(35)44-34)42-30-20-19-28(23-25(30)5)45(14-4)22-16-12-2/h18-21,23-24,26,48H,11-17,22H2,1-10H3,(H,41,47)/p-1,InChI=1S/C47H56O4/c48-32-35-19-18-33(26-35)10-3-1-2-4-12-36-13-7-8-17-45(46(50)51)47(25-24-40-29-38-14-5-6-15-39(38)30-41(40)31-47)42-16-9-11-34(27-42)28-44(36)37-20-22-43(49)23-21-37/h5-9,11,14-16,20-23,26-27,29-30,33,36,40-41,44-45,48-49H,1-4,10,12-13,17-19,24-25,28,31-32H2,(H,50,51),InChI=1S/C34H60N4O10/c1-7-9-11-13-23-17-29(41)35-25(15-21(3)4)31(43)38-28(20-40)34(46)48-24(14-12-10-8-2)18-30(42)36-27(19-39)32(44)37-26(16-22(5)6)33(45)47-23/h21-28,39-40H,7-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,44)(H,38,43),InChI=1S/C39H60N2O8/c1-35-13-9-24(48-19-7-18-47-5)21-29(35)30(42)22-28-27(35)10-14-36(2)38(15-16-39(28,36)46)12-6-8-23-20-26-25(11-17-40-4)31(33(43)37(38,3)45)49-32(26)34(44)41-23/h22-27,29,31-34,40-41,43-46H,7-11,13-21H2,1-5H3,InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3,InChI=1S/C40H60O9/c1-11-22(3)33(46)48-31-32(49-34(47)23(4)12-2)40(21-42)25(19-35(31,5)6)24-13-14-27-36(7)17-16-28(43)37(8,20-41)26(36)15-18-38(27,9)39(24,10)29(44)30(40)45/h11-13,20,25-32,42-45H,14-19,21H2,1-10H3
684.4237335,684.4237334999999,684.4242767879101,684.4178602719999,684.4309441199999,684.4349668799999,684.4237334999999,684.4237335
CNP0117855,CNP0430937,CNP0326835,CNP0104153,CNP0355031,CNP0087463,CNP0123992,CNP0317276
C40H60O9,C40H60O9,C39H54N7O4-,C47H56O4,C34H60N4O10,C39H60N2O8,C40H60O9,C40H60O9
nan,nan,Azoles,Anthracenes,nan,nan,Prenol lipids,nan
O=C(OCC(CC1=CC(OC)=C(OC)C(OC)=C1)C(COC(=O)CCCCCCCCCCCCCCC)CC2=CC=C3OCOC3=C2)C,O=C1OC(C=CC=C(C)C(O)C(=C)CCC)C2OC(CC(=O)CC(C(=O)CC(O)C(C(=CC(=C)CC(O)C3OC(C1)C(C)C3)C)C)C)CC2,O=C(NC=1C=CC(OC)=C(C1)C=2N=C3C(=C([O-])OC(C)(C)C)C(=NC)C(=NC4=CC=C(C=C4C)N(CC)CCCC)N3N2)C(CC)CCCC,O=C(O)C1CC=CCC(CCCCCCC2C=C(CO)CC2)C(C3=CC=C(O)C=C3)CC4=CC=CC(=C4)C51CCC6C=C7C=CC=CC7=CC6C5,O=C1NC(C(=O)NC(C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)OC(C1)CCCCC)CO)CC(C)C)CCCCC)CC(C)C)CO,O=C1C=C2C(CCC3(C)C2(O)CCC43C#CCC5NC(O)C6OC(C(O)C4(O)C)C(CCNC)C6C5)C7(C)CCC(OCCCOC)CC17,O=C1C(=C(OC(=C1C)C(C=C(C)C(OC(=O)CC)C(C)C(OC(=O)CC(C)C)C(C=2OC(=C(C(=O)C2C)C)C(C)C(O)CC)C)C)CC)C,O=CC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C5(CO)C(O)C(O)C43C
1443,1443,1443,1443,1443,1443,1443,1443
0.8196426491069361,1.0,0.7592060649253685,0.7704356692468346,0.7738797812135638,0.7660293887927336,0.7123301543137152,0.8047404258967645
1.0,0.9393963573183464,0.8707342122566252,0.7960335165858577,0.7906749445027919,0.7739114884478753,0.7572034027012956,0.5610934476197919,0.5591199462559948,0.3749796175359058,0.3587330000765146,0.3514128534940662,0.3404631067552653,0.3392593901578521,0.3365443493550698,0.3365443493550698,0.3362522174861008,0.3307896977093263,0.3279230513076128,0.3257596716228109,0.321783830427847,0.321783830427847,0.3189516417945919,0.3177852963289804,0.3164631466746072,0.315931289640022,0.3134004868170333,0.3122334834736862,0.311454841324794,0.3033718610419291,0.2952710757693414,0.2703458809955353,0.2588488227757755,0.253246542954273,0.253246542954273,0.2346829147598526,0.2274715543326073,0.2021894956761076,0.1855747952659552,0.1845183919186556,0.1845183919186556,0.1513827536834524,0.1100008464065721,0.0416861995124443
InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3,InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20),InChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3,InChI=1S/C18H32O4/c1-6-9-10-13(4)12-17(7-2)16(22-17)18(8-3)14(21-18)11-15(19)20-5/h13-14,16H,6-12H2,1-5H3,InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3,InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h14,17,20H,4-13H2,1-3H3,InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3,InChI=1S/C18H32O4/c1-2-3-5-9-17-10-7-4-6-8-15(19)11-12-16(20)13-14-18(21)22-17/h13-17,19-20H,2-12H2,1H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3,InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22),InChI=1S/C16H29N3O3/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/p+1,InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)22-21/h6-7,11,14,17,19,21H,2-5,8-10,12-13,15-16H2,1H3,InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,14,16-17,19-20H,2-7,9-10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-13-16(19)17(20)14-11-9-7-5-4-6-8-10-12-15-18(21)22/h7,9,11,14,16-17,19-20H,2-6,8,10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22),InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3,InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21),InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21),InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22),InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h8-11,17,19-20H,2-7,12-16H2,1H3,InChI=1S/C18H32O4/c1-2-3-6-12-16(19)17-13-9-11-15(22-17)10-7-4-5-8-14-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3,InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20),InChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3,InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h15-17H,1-14H2,(H,20,21),InChI=1S/C18H32O4/c1-15(19)9-5-4-7-11-16(20)10-6-2-3-8-12-17-13-14-18(21)22-17/h7,11,15-17,19-20H,2-6,8-10,12-14H2,1H3,InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20),InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h14-15,19-20H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-17-13-15(18(20)22-17)12-16(19)14-21-2/h3,15-17,19H,1,4-14H2,2H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)22-18-15(19)13-14-16(18)20/h13-16,18-20H,2-12H2,1H3,InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-9-12-16(19)15-17(20)13-10-7-8-11-14-18(21)22/h15,19H,2-14H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-16,19-20,22H,2-12H2,1H3
312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.22816824009,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23115666381995,312.23005950399994,312.230059504,312.230059504
CNP0175525,CNP0240631,CNP0216636,CNP0436422,CNP0316324,CNP0140149,CNP0280482,CNP0435071,CNP0241613,CNP0143966,CNP0084951,CNP0060891,CNP0189742,CNP0353729,CNP0072186,CNP0425367,CNP0089932,CNP0323144,CNP0177021,CNP0242962,CNP0223876,CNP0386665,CNP0243508,CNP0104386,CNP0045695,CNP0086453,CNP0077733,CNP0353732,CNP0329846,CNP0257255,CNP0396731,CNP0278725,CNP0106201,CNP0024438,CNP0130823,CNP0272510,CNP0075031,CNP0158330,CNP0205153,CNP0188696,CNP0251205,CNP0073463,CNP0333591,CNP0138919
C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C16H30N3O3+,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4-2,C18H32O4,C18H32O4,C18H32O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCC,O=C(O)CC1OOC(C=C1CC)(CC)CC(CC)CCCC,O=C1OC(CC)(C(O)C1)C2C(C)C(CCCC)CC2(O)CC,O=C(OC)CC1OC1(CC)C2OC2(CC)CC(C)CCCC,O=C(OC)CC1OOC(C=C1CC)(CC)CC(C)CCCC,O=C(OC)C(=CCCCCCCCCCCC)C(O)C(=O)C,O=C(OC(CCCCCCCCCC)C1OC(=O)CCC1)C,O=C1OC(CCCCC)CCCCCC(O)CCC(O)C=C1,O=C1OC(CCCCCCCCC)CCC(O)C=CC(O)C1,O=C(O)CCCCCCC(O)C=CC=CC(O)CCCCC,O=C(O)CCCCCCCC(O)C(O)CC=CCC=CCC,O=C(NCC1CC2CC[NH+]1CC2CN3CCOCC3)COC,O=C(O)CCCCCC=CC=CC(O)C(O)CCCCCC,O=C(OO)CCCCCCC(O)C=CCC=CCCCCC,O=C(O)CCCCCCCC=C=CC(O)C(O)CCCCC,O=C(O)CCCCCC(O)C(O)C=CCC=CCCCCC,O=C(O)CCCCCCCC=CC=CC(O)C(O)CCCC,O=C(O)C=CCCCCCCCCCCCCCCC(=O)O,O=C(OC)CC1OOC(C)(CC(C=CCC)CC)CC1CC,O=C(O)CCCCCCCC1OC1CC=CCCCCCO,O=C(O)CCCCCCCC=CC(O)C1OC1CCCCC,O=C(O)CCCCCCCC=CCC(O)C(O)CC=CCC,O=C(O)CCCCCCCC1OC1C=CC(O)CCCCC,O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,O=C(O)CCCCCCCC(O)C=CC1OC1CCCCC,O=C(O)CCCCCCCC(O)C=CC(=O)CCCCCC,O=C(OC(CO)CO)CCCC=CC=CCCCCCCC,O=C(O)CCCCCCC1OC(CC=C1)C(O)CCCCC,O=C(OC)CC(O)C(CC)CC1(OC(C=CC)C(CC)C1)C,O=C(O)CC1OOC(CC)(CC(C=CCC)CC)CC1CC,O=C(OCCC1C(O)(C)CCC2C(C)(CO)CCCC12C)C,O=CCCCCCCCC1OC1CCCCCCCC(=O)O,O=C1OC(CC1)CCCCCCC(O)C=CCCCC(O)C,O=C(O)CCCCCCCC1OC1CC2OC2CCCCC,O=C(O)CCCCCCCCC(=O)C=CC(O)CCCCC,O=C(O)CCCCCCC=CC(O)C(O)C=CCCCCC,O=C(O)C(O)=C(O)C=CCCCCCCCCCCCCC,O=C1OC(CCCCCCCCC=C)CC1CC(O)COC,O=C(O)CCCCCCC(OO)C=CCC=CCCCCC,O=C(OC1C(O)C=CC1O)CCCCCCCCCCCC,O=C([O-])CCCCCCCCCCCCCCCCC(=O)[O-],O=C1C=CC(O)C(O)(CCCCCCCCCCCC)C1O,O=C(O)CCCCCCC(=O)C=C(O)CCCCCCCC,O=C1C=CC(O)C1(O)C(O)CCCCCCCCCCCC
1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107
1.0,0.8539990490727406,0.9557208049512287,0.8680529558421166,0.8007100686000254,0.886327343660208,0.8339085730158278,0.8966205009999587,0.9217327765053756,0.6165218027972134,0.6597868501744826,0.48378436483711224,0.6111433390673329,0.5878029336760162,0.5579012437575402,0.6334549999802352,0.608982108965941,0.6543010800836294,0.5814212164937416,0.7668907714612212,0.7781700808687013,0.644435980625032,0.7409149101439855,0.6200835436613663,0.7396376952336199,0.642335154582038,0.6604843491878494,0.7581608983222587,0.7685471282030227,0.5416600759042225,0.6191467622248791,0.586185372281321,0.7873497238223298,0.5794283433380891,0.6101623395836842,0.6120190003301569,0.4761377107402582,0.6739801662007989,0.499444074289769,0.6194348753067869,0.47574874385302646,0.5425253162793512,0.5211820478403467,0.47446936756352776
1.0,0.9315895792973348,0.8827137950014858,0.8341175250164823,0.7514362213973612,0.0589330889109934
InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3,InChI=1S/C32H52N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,9-10,13,15-17,19H2,1-8H3,(H,33,37),InChI=1S/C32H52N2O3/c1-19(35)5-4-6-20-11-25-27-22(8-9-23(34-27)17-33-3)15-32-26(16-30(25,32)13-20)31(37)14-21-7-10-24(28(32)36)29(2,12-21)18-31/h7,10,19-28,33-37H,4-6,8-9,11-18H2,1-3H3,InChI=1S/C32H52N2O3/c1-20(16-21-18-33-34-30(21,6)17-26(36)37-7)22-10-12-29(5)24-9-8-23-27(2,3)25(35)11-13-31(23)19-32(24,31)15-14-28(22,29)4/h20-25,35H,8-19H2,1-7H3,InChI=1S/C34H56OS/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h16,25-26,28-31H,4-15,17-24H2,1-3H3,InChI=1S/C30H56O6/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)34)12-9-10-13-23(2)17-19-27(33)30(8,36)21-20-26(32)29(6,7)35/h12-13,15,25-27,31-36H,9-11,14,16-21H2,1-8H3
512.397793524,512.397793524,512.3977935239999,512.397793524,512.405187412,512.4076895119999
CNP0088836,CNP0283781,CNP0291445,CNP0269415,CNP0407492,CNP0354302
C32H52N2O3,C32H52N2O3,C32H52N2O3,C32H52N2O3,C34H56OS,C30H56O6
nan,nan,nan,nan,nan,nan
O=C(N(C)C1CCC2=CC3=CCC4(C)C(CCC4(C)C3C=CC2C1(C)CO)C(N(C)C)C)C(O)C(C)C,O=C(NC1CCC2=CC3=CCC4(C)C(CCC4(C)C3C=CC2C1(C)CO)C(N(C)C)C)C(O)C(C)CC,OC(C)CCCC1CC2C3NC(CNC)CCC3CC45C(O)C6C=CC7CC(O)(CC6(C)C7)C5CC24C1,O=C(OC)CC1(N=NCC1CC(C)C2CCC3(C)C4CCC5C(C)(C)C(O)CCC65CC46CCC23C)C,O=C(SC1CC2=CCC3C(CCC4(C)C(CCCCCCCC)CCC34)C2(C)CC1)C5CCCCC5,OC(CCC(=CCCC(=CCCC=C(C)CCC(O)C(O)(C)CCC(O)C(O)(C)C)C)C)C(O)(C)C
1813,1813,1813,1813,1813,1813
1.0,0.9296271326238246,0.9589241469765095,0.9013111497529289,0.8162826667931947,0.6566086510301518
1.0,0.998882737491739,0.9493809917199804,0.9473902940197464,0.9379742239024984,0.9379742239024984,0.6006626037750007
InChI=1S/C39H56O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3,InChI=1S/C39H56O2/c1-27(2)13-12-14-28(3)30-21-25-39(8)32-18-19-33-36(4,5)34(41-35(40)20-17-29-15-10-9-11-16-29)23-24-37(33,6)31(32)22-26-38(30,39)7/h9-11,13,15-17,20,28,30,33-34H,12,14,18-19,21-26H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)20-21-36(5)22-24-38(7)30-17-15-28-29(37(30,6)23-25-39(38,8)31(36)26-34)16-18-32(35(28,3)4)41-33(40)19-14-27-12-10-9-11-13-27/h9-15,19,29-32H,16-18,20-26H2,1-8H3,InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3,InChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3
556.428031032,556.428031032,556.428031032,556.428031032,556.428031032,556.428031032,556.428031032
CNP0220472,CNP0208681,CNP0129443,CNP0320885,CNP0213090,CNP0222885,CNP0215104
C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2
nan,nan,nan,nan,nan,nan,Prenol lipids
O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC=C(C)C)C4(C)CC3)C)C=CC=5C=CC=CC5,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5=CC(C)(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2C(=CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CC2=C(C)CC(O)CC2(C)C)C)C)C)C(C)(C)C1)C
1808,1808,1808,1808,1808,1808,1808
0.9233888399537153,1.0,0.9418943870430396,0.9851849166458265,0.9349865853344165,0.9349865853344165,0.6287856250962619
1.0
InChI=1S/C28H52O5/c1-2-3-4-5-8-13-23(29)14-9-6-7-10-15-24(26(31)32)25(30)16-19-28(33)21-20-27(22-28)17-11-12-18-27/h23-25,29-30,33H,2-22H2,1H3,(H,31,32)
468.381474764
CNP0359536
C28H52O5
nan
O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CCC2(CCCC2)C1
1811
1.0
1.0,0.8768595701643295,0.8565119373087354,0.8511980040873028,0.8333568056414188,0.7785345329754579,0.7643977928834705,0.7503794599003901,0.6699373727062343,0.5965080342369884,0.5923432910998075,0.5898665231546552,0.584975900908057,0.583691131112655,0.3914078904566012,0.2957449071859169
InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,28-29H,2-5,8-21H2,1H3,InChI=1S/C26H44O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h15-18,20-23,27-29H,6-14H2,1-5H3,InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29),InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3,InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-29-25(27)26(28)30-24/h17-18,20-21,24H,2-16,19,22-23H2,1H3,InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3,InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3,InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3,InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26),InChI=1S/C24H41N3O3/c1-22(2)16-20(26-17-18-7-6-13-27(18)4)24(9-8-21(28)25-12-14-30-5)11-10-23(3,29)15-19(22)24/h6-7,13,19-20,26,29H,8-12,14-17H2,1-5H3,(H,25,28)/p+1,InChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+2,InChI=1S/C22H40N6O2/c1-24-9-6-17(7-10-24)28-11-8-19-21(28)22(30)23-16-18(26(19)3)4-5-20(29)27-14-12-25(2)13-15-27/h17-19,21H,4-16H2,1-3H3,(H,23,30),InChI=1S/C26H44O4/c1-3-22(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-26(29)23-19-17-20-24(27)25(23)28/h17,19-20,22,27-28H,3-16,18,21H2,1-2H3,InChI=1S/C26H44O4/c1-5-18(2)13-22(28)30-17-23(3)10-6-11-24(4)21(23)8-7-19-15-26(29,16-27)20-9-12-25(19,24)14-20/h18-21,27,29H,5-17H2,1-4H3,InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3,InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3
420.323959888,420.32395988799993,420.323959888,420.32395988799993,420.323959888,420.323959888,420.32395988799993,420.323959888,420.32127452,420.3220686240901,420.32017736018,420.32127452,420.32395988799993,420.323959888,420.323959888,420.323959888
CNP0235204,CNP0431690,CNP0074702,CNP0272988,CNP0250356,CNP0226918,CNP0386395,CNP0303666,CNP0198694,CNP0037498,CNP0436695,CNP0039259,CNP0142622,CNP0133703,CNP0292762,CNP0194375
C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C22H40N6O2,C24H42N3O3+,C22H40N6O2+2,C22H40N6O2,C26H44O4,C26H44O4,C26H44O4,C26H44O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazines,nan,nan,Prenol lipids,nan,nan
O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCCCCCC=CCCCCC,O=C1C(=CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCC(C)C)C3(C)CCO,O=C(O)CCC(C)C1CCC2C3C(O)C(CC)C4CC(O)CCC4(C)C3CCC12C,O=C(OCC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,O=C1OCC(OC1=O)CC=CCC=CCCCCCCCCCCCCCCCC,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCC,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C)C,OCC(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,O=C(OCCCCNC(=N)N)C1=C2N(C(=N)NC1CCCCCCCCC)CCC2,O=C(NCCOC)CCC12CCC(O)(C)CC2C(C)(C)CC1[NH2+]CC3=CC=CN3C,O=C(OCCCCNC(N)=[NH2+])C=1C(=NC(N)=[N+]2C1CCC2)CCCCCCCCC,O=C1NCC(N(C)C2CCN(C12)C3CCN(C)CC3)CCC(=O)N4CCN(C)CC4,O=C(OCCCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,O=C(OCC1(C)CCCC2(C)C1CCC3CC(O)(CO)C4CCC32C4)CC(C)CC,OCC#CC#CC(O)C(O)C(O)CCCCCCCC=CCCCCCCCCC,OCC#CC#CC(O)C(O)C(O)CCCCCCCC=CCCCCCCC(C)C
1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827
1.0,0.9785361883265752,0.8806469737409378,0.9682810843212564,0.9526267124472596,0.8986648145075454,0.8462433044191999,0.8631806739718225,0.7096478373636916,0.6404273063815141,0.6390547006667366,0.6313778675176656,0.6840816911943605,0.8314022976388563,0.5588593399931987,0.5074996001947872
1.0,0.8896297788469162,0.796246337957107,0.7299224778626361,0.7136662617830924,0.7089882195401187,0.7088005239189522,0.7050515381296263,0.6885051401097377,0.6745479870969849,0.6719744639848793,0.6546580569066186,0.6445071922310274,0.6384629740654261,0.596015534337505,0.5729432851657646,0.5536572433110551,0.5484901063168698,0.5340996570645465,0.4988964006931114,0.4953763714162751,0.4913633748708519,0.4870200729067303,0.4769647650430551,0.4654120333861387,0.4654120333861387,0.4646835232426425,0.4616894976208144,0.4495173163139332,0.4459955784585278,0.4450711197122746,0.4449403041447347,0.4354577507576733,0.4177783312694045,0.411899710925974,0.411899710925974,0.3978952119449921,0.3916999507057709,0.3846245098655851,0.3524369988488757,0.3354557297528396,0.3180111758313496,0.3173486175612751,0.3088971087787838,0.290984153341883,0.2659225520534619,0.2657327204855536,0.2645446319447295,0.2614932827564223,0.2602842474988966,0.2486977390288555,0.2424759716034425,0.2423593526275365,0.2294744297378041,0.2294744297378041,0.2245892311907877,0.2201464634675332,0.2030568738532432,0.1484343571216584,0.1484343571216584,0.1484343571216584,0.1230470200060157,0.1196826081314213,0.1001763802673218,0.0876631075162837
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462.298139064,462.298139064,462.290072916,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.3002705600899,462.298139064,462.298139064,462.298139064,462.2981390639999,462.298139064,462.298139064,462.291614204,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.299476456,462.289385948,462.2981390639999,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.298139064,462.299476456,462.298139064
CNP0156212,CNP0110948,CNP0284987,CNP0160538,CNP0271745,CNP0097964,CNP0271544,CNP0328312,CNP0022075,CNP0342628,CNP0229978,CNP0107768,CNP0052652,CNP0331370,CNP0232974,CNP0136473,CNP0180356,CNP0072943,CNP0331196,CNP0041328,CNP0171214,CNP0405903,CNP0418180,CNP0154555,CNP0109340,CNP0247511,CNP0018650,CNP0180001,CNP0340345,CNP0235098,CNP0078208,CNP0077936,CNP0298971,CNP0283543,CNP0181124,CNP0255439,CNP0133562,CNP0133665,CNP0127410,CNP0190438,CNP0373302,CNP0332907,CNP0401654,CNP0221261,CNP0147874,CNP0319477,CNP0308826,CNP0306771,CNP0262513,CNP0042023,CNP0128673,CNP0298461,CNP0248656,CNP0009740,CNP0283843,CNP0431644,CNP0171655,CNP0245026,CNP0156494,CNP0269549,CNP0415846,CNP0204265,CNP0421207,CNP0255622,CNP0302256
C27H42O6,C27H42O6,C28H43ClO3,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C30H40NO3+,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C26H42N2O3S,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C28H38N4O2,C26H39FN2O4,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C28H38N4O2,C27H42O6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Prenol lipids
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InChI=1S/C26H44N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(33)29-28-23-24-20-17-18-21-25(24)30(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H2,27,29,33),InChI=1S/C28H45O4P/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(14-11-21(24)4)32-33(29,30)31/h9-10,12-13,19-20,22,25-27H,4,7-8,11,14-18H2,1-3,5-6H3,(H2,29,30,31),InChI=1S/C28H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-23(31-22(2)29)20-24-16-14-19-28(33-24)21-26-25(34-28)17-18-27(30)32-26/h14,16-18,23-26H,3-13,15,19-21H2,1-2H3,InChI=1S/C28H44O6/c1-16(2)17(3)23(31)20-7-8-21(18(20)4)25(5)11-10-22(30)26(6)12-9-19(29)15-27(26)13-14-28(33,34-27)24(25)32/h13-14,16-21,23,29,31,33H,7-12,15H2,1-6H3,InChI=1S/C29H45ClO3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-24(30)29(33)11-7-8-25(32)28(29,6)26(20)23(31)14-27(21,22)5/h7-8,15-24,26,31,33H,9-14H2,1-6H3,InChI=1S/C28H44O6/c1-8-10-21(30)32-25-18(6)20(29)14-15-28(7,34-22(31)11-9-2)27-24-19(16(3)4)13-12-17(5)23(24)26(25)33-27/h16,19-20,23-27,29H,5-6,8-15H2,1-4,7H3,InChI=1S/C28H44O6/c1-19(2)15-23-9-7-6-8-10-24(16-23)27(34-21(4)30)18-25(33-20(3)29)13-11-22-12-14-26(31)28(17-22)32-5/h12,14,17,19,23-25,27,31H,6-11,13,15-16,18H2,1-5H3,InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-19,21-22,24-26,31H,2,6-16H2,1,3-5H3,InChI=1S/C28H44O6/c1-6-7-8-9-10-11-22(30)28(32)15-20(29)17(2)14-21-24-23-19(12-13-26(24,4)31)18(3)16-33-27(28,5)25(23)34-21/h18-19,21,23-25,31-32H,2,6-16H2,1,3-5H3,InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(31)34-27(4)13-12-19-18(3)16-32-28(5)22(30)15-20(29)17(2)14-21-25(27)24(19)26(28)33-21/h18-21,24-26,29H,2,6-16H2,1,3-5H3,InChI=1S/C28H44O6/c1-15-22-17(30)12-19-26(5)11-8-18-25(3,4)9-7-10-28(18,14-33-16(2)29)20(26)13-21(31)27(19,6)23(22)24(32)34-15/h15,17-23,30-31H,7-14H2,1-6H3,InChI=1S/C24H40N6O4/c31-21-19(12-7-13-25-21)28-22(32)20-16-29(23(33)26-17-8-3-1-4-9-17)14-15-30(20)24(34)27-18-10-5-2-6-11-18/h17-20H,1-16H2,(H,25,31)(H,26,33)(H,27,34)(H,28,32),InChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3,InChI=1S/C28H44O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h10,12,17,20,22,24-25H,11,13-16H2,1-9H3,InChI=1S/C28H44O6/c1-17(2)12-23(31)34-21-13-18-19(33-24(32)15-22(29)30)14-20-25(3,4)8-7-9-27(20,6)28(18)11-10-26(21,5)16-28/h17-21H,7-16H2,1-6H3,(H,29,30),InChI=1S/C28H44O6/c1-14-9-23(34-26(33)18(14)13-29)15(2)19-5-6-20-25-21(7-8-27(19,20)3)28(4)16(11-22(25)31)10-17(30)12-24(28)32/h15-17,19-25,29-32H,5-13H2,1-4H3,InChI=1S/C28H44O6/c1-14-22-21(34-24(14)23(31)15(2)25(3,4)32)13-28(33)18-12-20(30)19-11-16(29)7-9-26(19,5)17(18)8-10-27(22,28)6/h12,14-17,19,21-24,29,31-33H,7-11,13H2,1-6H3,InChI=1S/C28H44O6/c1-18(2)16-25(31)33-15-13-19(3)8-10-21-20(4)9-11-22-27(5,6)23(12-14-28(21,22)7)34-26(32)17-24(29)30/h9,13,18,21-23H,8,10-12,14-17H2,1-7H3,(H,29,30),InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3,InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3,InChI=1S/C28H44O6/c1-23(2)10-9-22(34-23)27(6,32)20-8-12-28(33)17-13-21(31)26(5)15-19(30)18(29)14-25(26,4)16(17)7-11-24(20,28)3/h13,16,18-20,22,29-30,32-33H,7-12,14-15H2,1-6H3,InChI=1S/C28H44O6/c1-15-14-34-23(16(15)2)24(31)27(5,32)22-8-11-28(33)19-13-21(30)20-12-17(29)6-9-25(20,3)18(19)7-10-26(22,28)4/h13,15-18,20,22-24,29,31-33H,6-12,14H2,1-5H3,InChI=1S/C28H44O6/c1-15(2)26(5,31)22-23(34-22)27(6,32)21-9-12-28(33)18-14-20(30)19-13-16(29)7-10-24(19,3)17(18)8-11-25(21,28)4/h14-17,19,21-23,29,31-33H,7-13H2,1-6H3,InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31),InChI=1S/C28H44O6/c1-15(2)28(32)14-27(34-26(28,5)31)13-20-22(33-27)12-19-23-18(7-9-25(19,20)4)24(3)8-6-17(29)10-16(24)11-21(23)30/h15-20,22-23,29,31-32H,6-14H2,1-5H3,InChI=1S/C28H44O6/c1-17(29)32-16-23(34-19(3)31)15-21-7-9-25-24-8-6-20-14-22(33-18(2)30)10-12-27(20,4)26(24)11-13-28(21,25)5/h20-26H,6-16H2,1-5H3,InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3,InChI=1S/C28H44O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-21,29,31-32H,8-14H2,1-7H3,InChI=1S/C28H44O6/c1-16(6-11-26(31)32)22-9-10-23-21-8-7-19-14-20(33-17(2)29)12-13-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-25H,6-15H2,1-5H3,(H,31,32),InChI=1S/C28H44O6/c1-2-3-7-13-25(30)17-16-24(18-22-11-10-14-26(31)19-22)23(20-27(32)21-29)12-8-5-4-6-9-15-28(33)34/h10-11,14,16-17,19,25,27,29-32H,2-9,12-13,15,18,20-21H2,1H3,(H,33,34)
476.318497648,476.30554655,476.313789128,476.313789128,476.30572298,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.3137891279999,476.31110376,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.313789128,476.3137891279999,476.313789128,476.3137891279999,476.313789128,476.3137891279999,476.3137891279999
CNP0021831,CNP0278068,CNP0144283,CNP0072158,CNP0305559,CNP0432654,CNP0100943,CNP0163398,CNP0211550,CNP0194423,CNP0205270,CNP0051117,CNP0389537,CNP0316691,CNP0160716,CNP0375120,CNP0346934,CNP0188496,CNP0173954,CNP0276692,CNP0408955,CNP0414568,CNP0416388,CNP0160501,CNP0358302,CNP0385801,CNP0234971,CNP0322445,CNP0197651,CNP0189639
C26H44N4O2S,C28H45O4P,C28H44O6,C28H44O6,C29H45ClO3,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C24H40N6O4,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6,C28H44O6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan
O=[N+]([O-])C=1C=CC=CC1C=NNC(S)=NCCCCCCCCCCCCCCCCCC,O=P(O)(O)OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1,O=C1OC2CC3(OC(C=CC3)CC(OC(=O)C)CCCCCCCCCCCCC)OC2C=C1,O=C1CCC(C(=O)C2(O)OC3(C=C2)CC(O)CCC13C)(C)C4CCC(C(O)C(C)C(C)C)C4C,O=C1C=CCC2(O)C(Cl)CC3C4CCC(C(C)C5CC5C(C)C(C)C)C4(C)CC(O)C3C12C,O=C(OC1C(=C)C(O)CCC(OC(=O)CCC)(C)C2OC1C3C(=C)CCC(C(C)C)C23)CCC,O=C(OC(CCC1=CC=C(O)C(OC)=C1)CC(OC(=O)C)C2CCCCCC(CC(C)C)C2)C,O=C(OC1CC(=O)C(=C)CC2OC3C4C(CCC(O)(C)C24)C(C)COC13C)CCCCCCC,O=C1C(=C)CC2OC3C4C(CCC(O)(C)C24)C(C)COC3(C)C(O)(C(=O)CCCCCCC)C1,O=C(OC1(C)CCC2C(C)COC3(C(=O)CC(O)C(=C)CC4OC3C2C41)C)CCCCCCC,O=C(OCC12CCCC(C)(C)C2CCC3(C)C4CC(O)C5C(OC(=O)C5C4(C)C(O)CC31)C)C,O=C(NC1CCCCC1)N2CCN(C(=O)NC3CCCCC3)C(C(=O)NC4C(=O)NCCC4)C2,O=C(OC1(CCC2=CC=C(O)C(OC3CCCC3)=C2)CCC(CCCCCCCO)C(O)C1)C,O=C(OC1C(OC(=O)C)C(C)C(C)(CCC(C)CC(=O)OC)C2CCC=C(C)C12C)C(=CC)C,O=C(O)CC(=O)OC1CC2C(C)(C)CCCC2(C)C34CCC(C)(C3)C(OC(=O)CC(C)C)CC14,O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4C(O)CC5CC(O)CC(O)C5(C)C4CCC23C,O=C1C=C2C(CCC3(C)C4C(OC(C(O)C(C)C(O)(C)C)C4C)CC23O)C5(C)CCC(O)CC15,O=C(O)CC(=O)OC1CCC2(C)C(C(=CCC2C1(C)C)C)CCC(=CCOC(=O)CC(C)C)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C4OC4C(C)C(C)C)C5(C)CC(O)C(O)CC15,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(=C)C(C)C)C4(C)CC(O)C(O)CC14,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C4OC(C)(C)CC4)C5(C)CC(O)C(O)CC15C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)C4OCC(C)C4C)C5(C)CCC(O)CC15,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C4OC4C(O)(C)C(C)C)C5(C)CCC(O)CC15,O=C(O)C1CC2CCC3C4CC5OC6(OC(C)(C)C(C)C6)C(O)(C)C5C4(C)CC(O)C3C2(C)C1,O=C1CC2CC(O)CCC2(C)C3CCC4(C)C5CC6(OC5CC4C13)OC(O)(C)C(O)(C6)C(C)C,O=C(OCC(OC(=O)C)CC1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C)C,O=C1C=C2C(CCC3(C)C(CCC23O)C4(OC(C)(C)C(C)CC4O)C)C5(C)CC(O)C(O)CC15,O=C(OC)CCC(C)C1CC(O)C2(C3=C(C(=O)CC12C)C4(C)CCC(O)C(C)(C)C4CC3O)C,O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)O)C4(C)C(OC(=O)C)CC32)C1)C,O=C(O)CCCCCCCC(=C(C=CC(O)CCCCC)CC=1C=CC=C(O)C1)CC(O)CO
1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264,1264
0.8082514073891559,0.7792467882649403,0.9568523124755144,0.9410107003391732,0.8061743536636867,0.9369567375175816,0.6678487223400632,0.8961997124533501,0.870440531448845,0.8914066346034251,0.7927055235014745,0.5697242328331411,0.6302795135948376,1.0,0.6874985052257273,0.868503402268801,0.9180163205825733,0.9048070835255505,0.8974502574451363,0.7694802718238867,0.8670422031018263,0.8827270522395235,0.8880502526599234,0.6544249879136119,0.6152939472359308,0.5815490818905792,0.8296890156871711,0.7599491871714055,0.534768581098869,0.3677652957820672
1.0,0.9985012990979872,0.9959741224623204,0.9810412332341204,0.9810412332341204,0.947634589853646,0.8333217483448708,0.7738750066776617,0.7083259624359858,0.6428088579822806,0.1927353030412625
InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20-22H,2,8-17H2,1,3-7H3,InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20,22H,8-17H2,1-7H3,InChI=1S/C25H44O4/c1-14(13-26)4-3-5-15(2)24-20-9-8-19-18-7-6-17(27)10-16(18)11-22(28)25(19)21(20)12-23(24)29/h14-29H,3-13H2,1-2H3,InChI=1S/C25H44O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,18,20-21,26,28H,8-17H2,1-6H3,InChI=1S/C25H44O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h16,19-21,26,28H,7-15,17H2,1-6H3,InChI=1S/C25H44O4/c1-22(2)18-14-11-9-7-5-3-4-6-8-10-12-15-19-23(27)25(29)24(28)20-16-13-17-21-26/h22-29H,3-12,14-15,18-19,21H2,1-2H3,InChI=1S/C23H41N3O3/c1-15(16-7-5-4-6-8-16)17-9-10-22(2,28)18-14-20(27)23(29,19(18)13-17)11-12-26-21(24)25-3/h16-20,27-29H,1,4-14H2,2-3H3,(H3,24,25,26)/p+1,InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3,InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3,InChI=1S/C25H44O4/c1-3-5-8-14-22(26)18-12-20-24(28)16-10-7-11-17-25(29)21-13-19-23(27)15-9-6-4-2/h3-21H2,1-2H3,InChI=1S/C26H40N4/c1-17(2)23-14-20(15-25-28-24-8-6-7-18(3)26(24)29-25)19(4)13-21(23)16-27-22-9-11-30(5)12-10-22/h6-8,13,17,20-23,27H,9-12,14-16H2,1-5H3,(H,28,29)
408.323959888,408.323959888,408.32395988799993,408.323959888,408.323959888,408.323959888,408.3220686240901,408.323959888,408.323959888,408.323959888,408.32529728
CNP0134833,CNP0134827,CNP0138785,CNP0150844,CNP0280238,CNP0435747,CNP0068937,CNP0077460,CNP0356504,CNP0334882,CNP0331829
C25H44O4,C25H44O4,C25H44O4,C25H44O4,C25H44O4,C25H44O4,C23H42N3O3+,C25H44O4,C25H44O4,C25H44O4,C26H40N4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)C(C)C1OOC(C)(CCCC(C)CCC2C(=C)CCCC2(C)C)CC1,O=C(OC)C(C)C1OOC(C)(CCCC(C)CCC2=C(C)CCCC2(C)C)CC1,OCC(C)CCCC(C)C1C(O)CC2C1CCC3C4CCC(O)CC4CC(O)C32,O=C(OCC1(C)CCCC2(C)C(CCC(C)CCO)C(O)(C)CCC12)C(=CC)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CCO)C(O)(C)CCC12)C=C(C)C,OCC#CC#CC(O)C(O)C(O)CCCCCCCCCCCCCCC(C)C,OC1CC2C(CC(C(=C)C3CCCCC3)CCC2(O)C)C1(O)CCNC(=[NH2+])NC,O=C1C=CC(O)C(O)C1(O)CCCCCCCCCC=CCCCCCCCC,O=C1OC2(OC(OC2C1=CCCCCCCCCC)CCCCCCCCC)C,O=C(CCCC(=O)CCCCCC(=O)CCCC(=O)CCCCC)CCCCC,N=1C=2C=CC=C(C2NC1CC3C(=CC(CNC4CCN(C)CC4)C(C3)C(C)C)C)C
1666,1666,1666,1666,1666,1666,1666,1666,1666,1666,1666
0.38665157920659143,0.38554839470068925,1.0,0.3962517004052832,0.3972416451109186,0.37922590864202954,0.3520696814096676,0.3771069549834862,0.31173348329187855,0.31617980312755367,0.20442831191604424
1.0,0.992857155060759,0.974052795878848,0.9731833700389272,0.9703917646836068,0.9409912699652953,0.9404076775774238,0.94013748973264,0.94013748973264,0.7633695805561438,0.7559661660038595,0.7502319213873804,0.7474401584334825,0.7472499834638896,0.7471382091025718,0.7211042417865148,0.7193198628243075,0.7180455596381867,0.7174619489744128,0.7174619489744128,0.7033293258406644,0.6880248668543918
InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30),InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3
436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993
CNP0236991,CNP0433237,CNP0157904,CNP0018700,CNP0274610,CNP0148010,CNP0258267,CNP0233040,CNP0290900,CNP0218132,CNP0368310,CNP0227199,CNP0275692,CNP0376716,CNP0211967,CNP0090060,CNP0387080,CNP0002361,CNP0119177,CNP0181151,CNP0211853,CNP0245351
C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4
nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC31,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCCC(C)C)C3(C)CCO,OCC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(CCCC(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OCC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,OCC(C)CCCC(C)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,OCC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C,OCC(C)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3(O)CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,O=C1C=CC(O)C(O)C1(O)CCCCCCCCCCCC=CCCCCCCCC,OC1CCC2(O)C3CCC4(C)C(CCC4C3(C)CC(O)C2(O)C1)C(C)CCCC(C)C,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCCC2,OC1CCC2(C)C(C1)C(O)CC3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCCC(O)(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCC(O)C(C)C)C4(C)C(O)CC32,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2C1)C(C)CCC(O)C(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)CC(C)C)C4(C)CCC3C2(C)CC1O
1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840
1.0,0.9665282737095418,0.9904262345774814,0.9559180128404672,0.9237773100559097,0.9409783059213696,0.9345134364353148,0.9410762224616993,0.9257557758746213,0.9126902414221635,0.9099585962738732,0.9078428263983535,0.9068127468756769,0.7621400244500384,0.906701336334097,0.935861782811391,0.821715610803627,0.8461248055933716,0.8304535472083102,0.8304535472083102,0.865771358182822,0.8315335926569236
1.0,0.9003260589188581
InChI=1S/C26H46O4/c1-2-3-5-10-21-13-15-22(16-14-21)11-6-4-7-12-23(25(28)29)24(27)17-20-26(30)18-8-9-19-26/h13,15,21-24,27,30H,2-12,14,16-20H2,1H3,(H,28,29),InChI=1S/C26H46O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-24,27-30H,5-14H2,1-4H3
422.33960995199993,422.33960995199993
CNP0419398,CNP0315072
C26H46O4,C26H46O4
nan,nan
O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCC2,OC(CC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
1703,1703
0.651157395056366,1.0
1.0,0.9956542071940774,0.9907537932561016,0.928074936953459,0.9047796930165728,0.855005062987381,0.8049269140220623,0.8037940505177695,0.755155579485749,0.7551158215891192,0.7519344959226781,0.7519344959226781,0.7519344959226781,0.7518324457157485,0.7507550373399271,0.7493323368520746,0.7493323368520746,0.7493323368520746,0.7478302975543729,0.7478302975543729,0.7478302975543729,0.7478302975543729,0.7472130910456646,0.7461979924271824,0.7439643549632483,0.7439643549632483,0.7433684151651593,0.7428283130785336,0.7394748628536227,0.7393148931928561,0.7393148931928561,0.7366134621233581,0.73600741995055,0.7342491683608041,0.7337994112065479,0.7319723932392664,0.7307101541403765,0.7302909937893639,0.7302909937893639,0.7222812927943063,0.721579330281537,0.7182249422038436,0.7176211285074586,0.7147373573686353,0.7039062185501764,0.7028583700002772,0.7028583700002772,0.69892403818139,0.6979357038493629,0.6961415552033924,0.6804054547605322,0.6782395195358902,0.67066191786274,0.6685163252914511,0.667341618151173,0.6655804310614487,0.6655804310614487,0.6637314986296765,0.6610340360589907,0.6586773006982002,0.6586773006982002,0.6586244589289976,0.6583859874252131,0.6557908474975311,0.6546057251108598,0.6540835496661597,0.6540835496661597,0.6540835496661597,0.652581510368458,0.652581510368458,0.652581510368458,0.652581510368458,0.6506035769494841,0.6506035769494841,0.6490254650305936,0.6486730748174125,0.64808092960871,0.6478210939714866,0.6476509880609922,0.647474811750124,0.647474811750124,0.647474811750124,0.647474811750124,0.6474733499955156,0.6471270677741531,0.6470350664557613,0.6399409512599324,0.6146713180615698,0.6094949210006884,0.6091058194620038,0.6048403732717498,0.6039133724034363,0.5969624710937859,0.5962699330474239
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CNP0191722,CNP0142201,CNP0105138,CNP0275379,CNP0292225,CNP0111253,CNP0243486,CNP0267330,CNP0206312,CNP0282760,CNP0113237,CNP0201953,CNP0369574,CNP0334480,CNP0110303,CNP0112292,CNP0281123,CNP0286557,CNP0110736,CNP0188941,CNP0247595,CNP0291186,CNP0135181,CNP0128703,CNP0142211,CNP0421635,CNP0319843,CNP0314116,CNP0418376,CNP0115828,CNP0247701,CNP0167301,CNP0181545,CNP0436157,CNP0357151,CNP0342618,CNP0369687,CNP0143921,CNP0317415,CNP0287927,CNP0092120,CNP0279124,CNP0422510,CNP0196193,CNP0120451,CNP0301349,CNP0388896,CNP0318819,CNP0384307,CNP0310038,CNP0341390,CNP0283290,CNP0431488,CNP0199962,CNP0279791,CNP0148288,CNP0229207,CNP0118015,CNP0153334,CNP0167649,CNP0178978,CNP0135895,CNP0329858,CNP0385330,CNP0316186,CNP0133611,CNP0166870,CNP0228915,CNP0195155,CNP0238558,CNP0249798,CNP0282022,CNP0113209,CNP0169388,CNP0115866,CNP0118612,CNP0227379,CNP0198551,CNP0238645,CNP0117891,CNP0212204,CNP0289856,CNP0299395,CNP0195995,CNP0110946,CNP0309992,CNP0277127,CNP0370344,CNP0194380,CNP0146285,CNP0184530,CNP0155157,CNP0017689,CNP0003421
C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C25H46N2O4,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2,C30H46O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3,InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3,InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27),InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31),InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3,InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3,InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3,InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3
434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.336924584,434.339609952,434.339609952,434.339609952,434.33960995199993,434.339609952
CNP0082935,CNP0318063,CNP0228519,CNP0228904,CNP0255511,CNP0212075,CNP0160955,CNP0220153,CNP0219502,CNP0167351,CNP0079994,CNP0135293,CNP0160485,CNP0138241,CNP0301708,CNP0418038,CNP0370768,CNP0128325,CNP0428039,CNP0431513,CNP0017691,CNP0290115,CNP0239271,CNP0180736,CNP0431650,CNP0144174,CNP0108317,CNP0435076,CNP0390350,CNP0242030,CNP0328982,CNP0018642,CNP0018643,CNP0316400,CNP0428185,CNP0126455,CNP0075095,CNP0290442,CNP0248023,CNP0103561,CNP0105362,CNP0429360,CNP0157991,CNP0026951,CNP0272302,CNP0260359,CNP0118807
C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4
nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan
O=CC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,O=C1C(O)C2C3CCC(C(C)CCCC(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14,OCC(O)(C)CC(O)CC(C)C1CCC2C(=CC=C3CC(O)CCC3C)CCCC21C,O=C(OC)CC1OCC(OC)(C=C1)CCCCCCCCCCCCCC=CC=CC,OC1CC2=CCC3C(CCC4(C)C(C(O)CC34O)C(C)C(O)CCC(C)C)C2(C)CC1,OC1CC2=CCC3C(CC(O)C4(C)C3CC(O)C4C(O)(C)CCCC(C)C)C2(C)CC1,O=C1C(CC=C2CC(O)CCC12C)C3CCC(C(C)C(O)CCC(C)C)C3(C)CCO,OC1CC2=CCC3C(CCC4(C)C3CC(O)C4C(O)(C)CCCC(O)(C)C)C2(C)CC1,OCC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,OC1OC2CCC(O)(C)C(CCC3C(=CCC4C(CCC4(O)C)C3(C)C)C)C2(C)CC1,O=C(O)C(C)CC(C)C1CCC2C3C(O)C(CC)C4CC(O)CCC4(C)C3CCC12C,O=C(O)C(CCCC(C)C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C,OCC(C)CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C,O=C1CC(O)CC2(O)C(O)CC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C12C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCCC5COC5)C4(C)C(O)CC32,O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)C(O)CC(O)CC14O,OC1CCC2(C3=C(CC(O)C2(O)C1)C4CCC(C(C)CCCC(O)(C)C)C4(C)CC3)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC=C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C=CCC(C)C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CCC(C)C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C53OC5C(O)C2(O)C1)C(C)CCCC(C)C,OC1C=C2C3CCC(C(C)CCCC(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14O,OC(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CCC(C)C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CC=CC(C)C,OCC12C(=CC(O)C3C4CCC(C(C)CCCC(C)C)C4(C)CCC31O)CC(O)CC2,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCC5OCC5C)C4(C)C(O)CC32,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC=C(C)C,O=C1CC(C(C)CCC(O)C(C)C)C2(C)CCC3C(CC(O)C4CC(O)CCC34C)C12,O=C1C(=CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCCC(C)C)C3(C)CCO,O=C1OC2(C(=C1)C(C)(C)CC(OC(=O)CCCCCCCCCCCCCCC)C2)C,OCC(CCCC(=C)C)C1CCC2C3CCC4C(O)C(O)C(O)CC4(C)C3CCC12C,OCC(CCCC(=C)C)C1CCC2C3CCC4(O)C(O)C(O)CCC4(C)C3CCC12C,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCCC,OC1CCC23COC(CC4C5CCC(C(C)C(O)CCC(C)C)C5(C)CCC42)C3(O)C1,OC1CCC2(C)C3C(=C4CCC(C(C)CCCC(O)(C)C)C4(C)CC3)CC(O)C2(O)C1,OCC(C)CCC1OC2CC3C4CCC5CC(O)C(O)CC5(C)C4CCC3(C)C2C1C,OCC(C)CCC1OC2CC3C4CCC5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C,O=C1C=CC2(OC(OC)(CC2)CC(O)CCCCCCCCCCCCCCC)C=C1,O=C1C(CC2OC32CC(O)CCC13C)C4CCC(C(C)CCCC(C)C)C4(C)CCO,OC1CC2=CCC3C(CCC4(C)C3CC(O)C4C(C)C(O)CCC(C)C)C2(C)C(O)C1,O=C(OCCCCNC(=N)N)C1=C2N(C(=NC1CCCCCCCCCC)N)CCC2,O=C(O)CCC1(C)C(C(=O)O)CCC2C3CCC(C(C)CCCC(C)C)C3(C)CCC21,O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCCCCCCCC,O=C(OCCCC1=CC=C(O)C(O)=C1)CCCCCCCCCCCCCCCCC,O=C(OCCCCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,O=C(OC1CC2(OC2(C=CC(=O)C)C(C)(C)C1)C)CCCCCCCCCCCCC
1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854,1854
0.8681456585692764,0.7926469698314603,0.8050529630487159,0.6113349931189593,0.9825499207307788,0.9804764097435428,0.7892825178489308,0.9629556448292879,0.9580893217619173,0.7367054967657293,0.7940377832343289,0.7758364732974573,0.7148556097654324,0.7934993001496752,0.7433635268561893,0.7777305726803789,0.9405476394843651,1.0,1.0,1.0,0.7305824727801374,0.8943262130432192,0.9697662595666541,0.9999782554323876,0.9987086742771182,0.897120061824236,0.7466813903330153,0.9960270325868161,0.7835914545010415,0.7412829080513749,0.6196129997844959,0.9329270881375424,0.9329270881375424,0.6098510884363534,0.7259560456262449,0.9419321201802691,0.7271062567360413,0.7225756738781423,0.5680718892329326,0.6774462929395111,0.9337986577760844,0.5418746150477886,0.7124686274894358,0.5036187693404603,0.506948935264674,0.5244189335119184,0.5553664103334013
1.0,0.8525382707630953,0.7671399034132372,0.7657931824745525,0.743838579257571,0.7257249128939031,0.6809111282732526,0.6620881008700055,0.6305798547085941,0.6071337529824113,0.5694171040184282,0.5440987999725168
InChI=1S/C28H50O4/c1-17(2)18(3)6-7-19(4)22-8-9-24-21-14-25(31)28(32)15-20(30)10-12-26(28,5)23(21)11-13-27(22,24)16-29/h17-25,29-32H,6-16H2,1-5H3,InChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/p+1,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3,InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33),InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3,InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3,InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3,InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3
450.37091008,450.37304157609,450.37091007999993,450.37091007999993,450.37091007999993,450.37091007999993,450.37091007999993,450.361014092,450.37091007999993,450.37091007999993,450.37091008,450.361014092
CNP0418725,CNP0097233,CNP0222299,CNP0281346,CNP0147996,CNP0238271,CNP0315340,CNP0204488,CNP0226277,CNP0193743,CNP0232593,CNP0189379
C28H50O4,C31H48NO+,C28H50O4,C28H50O4,C28H50O4,C28H50O4,C28H50O4,C30H46N2O,C28H50O4,C28H50O4,C28H50O4,C30H46N2O
Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan
OCC12CCC3C(CC(O)C4(O)CC(O)CCC34C)C2CCC1C(C)CCC(C)C(C)C,OCCC1CCC2CC3CCC4(C5=CC(=C6CC(C(=C)C)CCC6(C)C5)C)CCC12C3(C)[NH2+]4,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(O)(C)C,OC(=NC1CCC2(C)C(CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)C1)C=5C=CC=CC5,OC1CC2CCC3C4CCC(C(C)C(O)C(O)C(C)C(C)C)C4(C)CCC3C2(C)CC1O,OC1CCC2C(C)(C)C(O)CCC2(C)C1CCC3C(O)CCC4C(C)(C)C(O)CCC34C,O=C(C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(C)CC(C)CC)C)C)C)CC,O=C(C=1C=CC=CC1)N(C)C2CCC3(C)C(CCC4C5CCC(C(NC)C)C5(C)CCC43)C2
1868,1868,1868,1868,1868,1868,1868,1868,1868,1868,1868,1868
1.0,0.43328365151470555,0.9517899035063114,0.9514577566259261,0.946043009769967,0.9415755677022052,0.9305229744496585,0.3712334125533381,0.912371660637247,0.8469152483614668,0.4200572708972356,0.3415175253674805
1.0,0.8040499010460955,0.7835079081362201
InChI=1S/C29H52O4/c1-17(2)19(10-13-30)7-6-18(3)23-16-26(33)27-21-15-25(32)24-14-20(31)8-11-28(24,4)22(21)9-12-29(23,27)5/h17-27,30-33H,6-16H2,1-5H3,InChI=1S/C29H52O4/c1-16(8-9-17(2)27(3,4)5)19-10-11-20-18-14-22(30)24-26(33)25(32)23(31)15-29(24,7)21(18)12-13-28(19,20)6/h16-26,30-33H,8-15H2,1-7H3,InChI=1S/C29H52O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-33H,8-15H2,1-7H3
464.386560144,464.38656014399993,464.38656014399993
CNP0300073,CNP0432134,CNP0017819
C29H52O4,C29H52O4,C29H52O4
nan,nan,nan
OCCC(CCC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C,OC1CC2(C)C3CCC4(C)C(CCC4C3CC(O)C2C(O)C1O)C(C)CCC(C)C(C)(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)C(C)C(C)(C)C)C4(C)CCC3C2(C)CC1O
1918,1918,1918
1.0,0.954070377898915,0.9403820787341737
1.0,0.8432743455325693,0.8351806855325482,0.7747006290413552,0.7637231394173971,0.7385742540409646,0.7357260684278051,0.7066144360886295,0.7021635278460272,0.6978516416807308,0.6960746365413253,0.6761711771526524,0.5763737426118185,0.5684729904718345,0.4971660178154351,0.4971660178154351,0.2880243639008719,0.2159369733395485,0.2159369733395485
InChI=1S/C23H39ClO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h18,25H,4-17H2,1-3H3,InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1,InChI=1S/C25H35NO3/c1-17-9-8-12-24(2)14-22-19(13-21(17)24)20(23(27)29-22)15-26(4)16-25(3,28)18-10-6-5-7-11-18/h5-7,10-11,19-22,28H,1,8-9,12-16H2,2-4H3/p+1,InChI=1S/C23H34N4O2/c1-4-27(5-2)23(28)14-18-11-12-24-16-19(18)13-20-15-22(29-25-20)17-26(3)21-9-7-6-8-10-21/h6-10,15,18-19,24H,4-5,11-14,16-17H2,1-3H3,InChI=1S/C23H34N4O2/c1-15(2)21-9-17(10-22(28)27-20-6-4-5-7-20)16(3)8-18(21)13-26-23(29)19-11-24-14-25-12-19/h8,11-12,14-15,17-18,20-21H,4-7,9-10,13H2,1-3H3,(H,26,29)(H,27,28),InChI=1S/C22H38O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15-11-21(5,26)16(24)8-9-20(4,25)19(27-15)17(14)18/h12,14-19,24-26H,7-11H2,1-6H3,InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-20,22-23,27H,8-9,12-15H2,1-4H3/p+1,InChI=1S/C23H34N4O2/c1-19(28)25-9-7-21(8-10-25)26-17-23(18-26)16-24(13-20-5-3-2-4-6-20)14-22-15-29-12-11-27(22)23/h2-6,21-22H,7-18H2,1H3,InChI=1S/C23H34N4O2/c1-17-5-7-18(8-6-17)16-27-14-11-20-22(27)23(29)24-15-19(25(20)2)9-10-21(28)26-12-3-4-13-26/h5-8,19-20,22H,3-4,9-16H2,1-2H3,(H,24,29),InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,13,16-17,19-20,22-23,27H,8-9,12,14-15H2,1-4H3/p+1,InChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29),InChI=1S/C23H34N4O2/c1-23(2)17-26(22(29)24-14-18-8-4-3-5-9-18)16-20-15-25(12-13-27(20)23)21(28)19-10-6-7-11-19/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H,24,29),InChI=1S/C23H34N4O2/c1-25-12-17-8-9-27(21(24)26-2)13-22(17)15-7-6-14-4-3-5-16-10-18(20(28)29)19(11-15)23(14,16)22/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H2,24,26)(H,28,29),InChI=1S/C22H38O6/c1-15(25)27-14-19(2)8-5-9-20(3)16(19)6-10-21(4)17(20)7-11-22(13-24,28-21)18(26)12-23/h16-18,23-24,26H,5-14H2,1-4H3,InChI=1S/C23H34N4O2/c1-18(28)24-11-9-20(10-12-24)25-13-14-27-21(15-25)16-26(17-23(27,2)3)22(29)19-7-5-4-6-8-19/h4-8,20-21H,9-17H2,1-3H3,InChI=1S/C23H34N4O2/c1-23(2)17-26(21(28)18-9-5-3-6-10-18)16-20-15-25(13-14-27(20)23)22(29)24-19-11-7-4-8-12-19/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H,24,29),InChI=1S/C22H38O6/c1-16(12-14-23)7-6-8-18(15-27-17(2)24)9-10-19(25)22(5)13-11-20(28-22)21(3,4)26/h8,12,19-20,23,25-26H,6-7,9-11,13-15H2,1-5H3,InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(26)21(22(4,5)27)28-18(3)25/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3,InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(28-18(3)25)21(26)22(4,5)27/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3
398.258772788,398.26897043208993,398.26897043208993,398.268176328,398.268176328,398.266838936,398.26897043208993,398.268176328,398.268176328,398.26897043209,398.268176328,398.268176328,398.2681763280001,398.2668389359999,398.268176328,398.268176328,398.266838936,398.266838936,398.266838936
CNP0239112,CNP0034914,CNP0162167,CNP0013365,CNP0031477,CNP0109474,CNP0112860,CNP0110142,CNP0075559,CNP0028215,CNP0215655,CNP0017111,CNP0114024,CNP0102975,CNP0017065,CNP0174018,CNP0272745,CNP0124697,CNP0258498
C23H39ClO3,C25H36NO3+,C25H36NO3+,C23H34N4O2,C23H34N4O2,C22H38O6,C25H36NO3+,C23H34N4O2,C23H34N4O2,C25H36NO3+,C23H34N4O2,C23H34N4O2,C23H34N4O2,C22H38O6,C23H34N4O2,C23H34N4O2,C22H38O6,C22H38O6,C22H38O6
nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
ClC1=C(OC)C=C(OC)C(O)=C1CCCCCCCCCCCCCCC,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+](C)CC(O)(C=4C=CC=CC4)C,O=C(N(CC)CC)CC1CCNCC1CC2=NOC(=C2)CN(C=3C=CC=CC3)C,O=C(NCC1C=C(C)C(CC(=O)NC2CCCC2)CC1C(C)C)C=3C=NC=NC3,O=C(OC1(C)CCC(C(C)C)C2C3OC(CC(O)(C)C(O)CCC3(O)C)C21)C,O=C1OC2CC3(C(=C(C)CCC3)CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4)C,O=C(N1CCC(N2CC3(N4CCOCC4CN(CC=5C=CC=CC5)C3)C2)CC1)C,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)C)C12)CCC(=O)N4CCCC4,O=C1OC2CC3(C(=CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4)C(C)CCC3)C,O=C(NC1=CC=C(C=C1)C(=O)C)NCC2N3CCC(C2)C(CN4CCCCC4)C3,O=C(NCC=1C=CC=CC1)N2CC3N(CCN(C(=O)C4CCCC4)C3)C(C)(C)C2,O=C(O)C1=C2CC3CCC4CCCC(C1)C24C53CN(C=CC5CNC)C(=N)NC,O=C(OCC1(C)CCCC2(C)C3CCC(OC3(C)CCC12)(CO)C(O)CO)C,O=C(C=1C=CC=CC1)N2CC3N(CCN(C3)C4CCN(C(=O)C)CC4)C(C)(C)C2,O=C(NC1CCCCC1)N2CCN3C(C2)CN(C(=O)C=4C=CC=CC4)CC3(C)C,O=C(OCC(=CCCC(=CCO)C)CCC(O)C1(OC(CC1)C(O)(C)C)C)C,O=C(OC(C(O)CC(=CCCC(=CCCC(=CCO)CO)C)C)C(O)(C)C)C,O=C(OC(CC(=CCCC(=CCCC(=CCO)CO)C)C)C(O)C(O)(C)C)C
1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183
1.0,0.8642764904961436,0.8548358013708527,0.7714990338529055,0.7754889597697947,0.7793005581684126,0.8069104755736477,0.7336160900571419,0.732122759930999,0.7807012224156364,0.7261875769200175,0.7121055792345183,0.6781578207305384,0.6833348428623897,0.5983554537749409,0.5985398991794604,0.5990477429074667,0.545339403876883,0.5240366407505842
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3,InChI=1S/C23H34O4/c1-17(10-6-7-11-19-12-14-20(24)15-13-19)9-5-4-8-16-23(3)21(25)18(2)22(26)27-23/h12-15,17,24-25H,4-11,16H2,1-3H3,InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h8,16-20H,5-7,9-13H2,1-4H3,InChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3,InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3,InChI=1S/C23H34O4/c1-22-8-6-18-15(11-20(25)19-10-14(24)5-7-23(18,19)2)17(22)4-3-16(22)13-9-21(26)27-12-13/h9,14-20,24-25H,3-8,10-12H2,1-2H3,InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,10,16,18H,1,7-9,11-15H2,2-5H3,InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,18H,1,7-15H2,2-5H3,InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3,InChI=1S/C23H34O4/c1-3-4-5-10-20(24)14-13-18-16-19(9-8-15-26-2)23(25)22(17-18)27-21-11-6-7-12-21/h5,10,16-17,21,25H,3-4,6-9,11-15H2,1-2H3,InChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3,InChI=1S/C23H34O4/c1-8-27-14-12-15-22(4,5)10-9-11-23(15,6)18-17(14)19(24)16(13(2)3)21(26-7)20(18)25/h13-15H,8-12H2,1-7H3,InChI=1S/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3,InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3,InChI=1S/C23H34O4/c1-6-8-21(24)26-11-10-18-16(3)12-17-13-23(4,5)14-19(17)20(18)15-27-22(25)9-7-2/h12H,6-11,13-15H2,1-5H3,InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,13,16,18-19H,1,8-12,14H2,2-6H3,InChI=1S/C23H34O4/c1-5-23(15-27-20(26)13-19(24)25)12-9-17-16(14-23)7-8-18-21(2,3)10-6-11-22(17,18)4/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25),InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3,InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3,InChI=1S/C23H34O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h9,11,14,19-20H,2,7-8,10,12-13,15H2,1,3-6H3,InChI=1S/C23H34O4/c1-18(10-6-12-20(3)16-22(24)23(25)26-4)8-5-9-19(2)11-7-13-21-14-15-27-17-21/h5,8-9,12,14-15,17-18,22,24H,6-7,10-11,13,16H2,1-4H3,InChI=1S/C23H34O4/c1-15-6-8-17-16(2)7-9-18-22(3,4)19(10-12-23(17,18)5)27-21(25)14-20(24)26-13-11-15/h7,11,17-19H,6,8-10,12-14H2,1-5H3,InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,9,17-19H,1,8,10-14H2,2-6H3,InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3,InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,17-20,26H,5-12H2,1-4H3,InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3,InChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3,InChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3,InChI=1S/C23H34O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-23-14-20(27-22(26)15-23)19(24)13-21(23)25/h7,9,11,19-20,24H,5-6,8,10,12-15H2,1-4H3,InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3,InChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3,InChI=1S/C23H34O4/c1-20-9-5-17-22(3)8-4-7-21(2,15-27-19(26)13-18(24)25)16(22)6-10-23(17,14-20)12-11-20/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,24,25),InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3,InChI=1S/C23H34O4/c1-15-12-23-10-7-17-21(2,14-27-20(26)11-19(24)25)8-4-9-22(17,3)18(23)6-5-16(15)13-23/h16-18H,1,4-14H2,2-3H3,(H,24,25),InChI=1S/C23H34O4/c1-8-15(2)10-11-18-16(3)14-19(27-17(4)24)20-22(18,5)12-9-13-23(20,6)21(25)26-7/h8,10,18-20H,1,3,9,11-14H2,2,4-7H3,InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,16-20,25H,4-11,13H2,1-3H3,InChI=1S/C23H34O4/c1-13(24)21-20(26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21,26H,6-12H2,1-4H3,InChI=1S/C23H34O4/c1-12-8-20(26)27-19-11-16-14-10-18(25)1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)17-11-19(25)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,25-26H,11-12H2,1-6H3,InChI=1S/C23H34O4/c1-14(2)16-12-15-8-9-17-22(3,4)10-7-11-23(17,13-18(24)26-5)19(15)20(25)21(16)27-6/h12,14,17,25H,7-11,13H2,1-6H3,InChI=1S/C23H34O4/c1-18(24)9-5-3-2-4-6-10-20(25)15-13-19-14-16-22(26)23(17-19)27-21-11-7-8-12-21/h6,10,14,16-18,21,24,26H,2-5,7-9,11-13,15H2,1H3,InChI=1S/C23H34O4/c1-16-13-19(15-27-17(2)24)20-21(3,4)9-6-10-22(20,5)23(16,25)11-7-18-8-12-26-14-18/h8,12,14-16,20,25H,6-7,9-11,13H2,1-5H3,InChI=1S/C23H34O4/c1-19(18-24)10-7-5-3-2-4-6-8-11-20(14-15-23(26)27)16-21-12-9-13-22(25)17-21/h9,12-15,17-20,25H,2-8,10-11,16H2,1H3,(H,26,27),InChI=1S/C23H34O4/c1-19(18-24)9-5-4-7-11-20(10-6-2-3-8-12-23(26)27)17-21-13-15-22(25)16-14-21/h8,12-16,18-20,25H,2-7,9-11,17H2,1H3,(H,26,27),InChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3,InChI=1S/C23H34O4/c1-4-15-6-8-19-18-7-5-16-13-17(27-14(2)24)9-12-23(16,21(25)26)20(18)10-11-22(15,19)3/h4,15-20H,1,5-13H2,2-3H3,(H,25,26),InChI=1S/C23H34O4/c1-14(24)27-17-13-15-16(25)7-12-23(15,26)22(5)11-8-18-20(2,3)9-6-10-21(18,4)19(17)22/h13,17-19,26H,6-12H2,1-5H3,InChI=1S/C22H34N2OS/c1-14-8-9-22(24-13-26)16(3)6-7-18-15(2)10-17(19(14)20(18)22)11-21(4,5)23-12-25/h12,15-20H,1,6-11H2,2-5H3,(H,23,25)
374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.24704696,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.245709568,374.239184708
CNP0013921,CNP0018507,CNP0063952,CNP0073061,CNP0074873,CNP0075770,CNP0077873,CNP0078084,CNP0085297,CNP0100381,CNP0105721,CNP0110932,CNP0114517,CNP0126134,CNP0128023,CNP0128678,CNP0133417,CNP0134106,CNP0134305,CNP0148290,CNP0148702,CNP0151160,CNP0153162,CNP0164315,CNP0164319,CNP0169690,CNP0172745,CNP0173454,CNP0181986,CNP0188280,CNP0193831,CNP0196618,CNP0201984,CNP0205103,CNP0212193,CNP0216864,CNP0220689,CNP0221773,CNP0224802,CNP0228853,CNP0229114,CNP0231965,CNP0235031,CNP0238086,CNP0238255,CNP0240668,CNP0246821,CNP0247291,CNP0250266,CNP0263498,CNP0271629,CNP0276805,CNP0277974,CNP0278214,CNP0281957,CNP0285467,CNP0295183,CNP0296537,CNP0303790,CNP0307233,CNP0314546,CNP0321296,CNP0321896,CNP0331628,CNP0333989,CNP0345602,CNP0346113,CNP0349717,CNP0352650,CNP0363346,CNP0363998,CNP0368237,CNP0368660,CNP0371038,CNP0403776,CNP0415396,CNP0417401,CNP0420036,CNP0420317,CNP0422842,CNP0427294,CNP0428637,CNP0430530,CNP0430607
C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C24H30N4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C22H34N2OS
nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Phenols,nan,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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0.9648595057860888,0.90393686849642,0.9408924047541913,0.9365941789306187,0.870991947414765,0.966086625120692,0.965840829918541,0.9706520907712815,0.9674476993993685,0.8637817117198665,0.9257465965911827,0.9319841477675177,0.9616819704667812,0.8338234013282693,0.8530804007818953,1.0,0.9698388739830099,0.9891246296661858,0.8533175709784032,0.9674092879522453,0.8618618213570463,0.9830037511839729,0.9973641269369514,0.9660968624830062,0.9688506609653739,0.8536232468464963,0.9634992575705462,0.9059072351117594,0.9676465068313188,0.9544473406445048,0.937442310271198,0.9650908443036974,0.9694177502253398,0.9621896247435793,0.987662652115633,0.9717424820169888,0.990001444116055,0.9481981522594451,0.944000976179463,0.9743276582055741,0.9724439061014386,0.9629642924668765,0.9801367397571995,0.8594185646180039,0.8725808926308075,0.8746344243147628,0.8654413695778815,0.963557084499527,0.9692309777040172,0.9770543995581447,0.9630533159023029,0.8595576408008869,0.9690840984962538,0.9645943475255597,0.9798601733083484,0.9632371746813709,0.9773284218042898,0.9729143994802951,0.9582471939503401,0.9918244886503942,0.8628355880577668,0.9954858397673466,0.9480382749574795,0.9586825296364551,0.9858156177516488,0.9226292737837581,0.9747454383200078,0.9395779818041383,0.880779241065647,0.9580465232544316,0.9607039609692289,0.9573469054863992,0.9058256508374926,0.9483610196767472,0.9475700861302095,0.8781275849552629,0.8746415313391209,0.875501994266834,0.8724853214078188,0.8781436830241297,0.9519852390954882,0.97779103663337,0.9839205129552855,0.8555995086742807
1.0,0.9997396300729756,0.9822498195265682,0.9818968547623348,0.9728981006047682,0.9705555485920396,0.955384092665546,0.9550311279013128,0.8577524278177131
InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32,34,43,46H,3-4,9-10,15-16,21,23,25,30-31,33,35-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,32-35,43,46H,3-5,7,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,33,35,43,46H,3-4,9-10,15-16,21,23,25,30-32,34,36-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,43,46H,3-4,6,8-10,15-16,21,23,25,30-31,36-42H2,1-2H3,InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)
688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.5155393059999
CNP0150747,CNP0057155,CNP0055374,CNP0023682,CNP0060103,CNP0052926,CNP0313911,CNP0052487,CNP0179151
C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C37H73N2O7P
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)CO)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CO)CCC=CCC=CCC=CCC=CCC=CCCCCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CO)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCC=CCC=CCC=CCC=CCCCCC,O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCC=CCCCC
1798,1798,1798,1798,1798,1798,1798,1798,1798
1.0,0.9998836031478304,0.9492908794611838,0.9491330886289129,0.9838982133027235,0.9828509891342456,0.9372807134884685,0.9371229226561977,0.7750737880194059
1.0,0.8769189765489206,0.8706818009781885,0.8331595974346122,0.8146786887157664,0.7166465020426529,0.7166465020426529,0.5170403495401644
InChI=1S/C37H64N4O5/c1-4-6-8-11-26-14-15-28(33(42)19-26)12-9-7-10-13-32(36(44)45)34(43)21-31(25-39-3)37(46)22-29(30(23-37)24-40-5-2)18-27-16-17-41-35(38)20-27/h14-17,20,26,28-34,39-40,42-43,46H,4-13,18-19,21-25H2,1-3H3,(H2,38,41)(H,44,45),InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3,InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,17-18,30-31,34-35H,1-2,11-16,19-29H2,3-8H3,InChI=1S/C43H64O4/c1-9-42(23-17-32-30(26-42)13-15-34-38(3,4)19-11-21-40(32,34)7)28-46-36(44)25-37(45)47-29-43(10-2)24-18-33-31(27-43)14-16-35-39(5,6)20-12-22-41(33,35)8/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3,InChI=1S/C43H64O4/c1-36-17-9-32-40(5)15-7-13-38(3,30(40)11-19-42(32,26-36)23-21-36)28-46-34(44)25-35(45)47-29-39(4)14-8-16-41(6)31(39)12-20-43-24-22-37(2,27-43)18-10-33(41)43/h21-24,30-33H,7-20,25-29H2,1-6H3,InChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3,InChI=1S/C43H64O4/c1-26-28-11-13-32-40(7)19-9-17-38(3,4)30(40)15-21-42(32,24-28)36(26)46-34(44)23-35(45)47-37-27(2)29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-29/h28-33,36-37H,1-2,9-25H2,3-8H3,InChI=1S/C43H64O4/c1-9-15-42-23-28-32(44)21-30-27(14-20-41(8)38(4,5)17-11-19-40(30,41)7)35(28)36(46)43(42)31(24-47-25-42)26-12-13-33-37(2,3)16-10-18-39(33,6)29(26)22-34(43)45/h24,26-27,29-30,33,36,46H,9-23,25H2,1-8H3
644.4876711479999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.480460528
CNP0024549,CNP0157623,CNP0365052,CNP0197782,CNP0142829,CNP0121201,CNP0313922,CNP0338791
C37H64N4O5,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4
nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CC(CNC)C2(O)CC(CNCC)C(CC=3C=CN=C(N)C3)C2,O=C(OCC1(C)CCCC2(C)C3C(=CCC12)CC(C=C)(C)CC3)CC(=O)OCC4(C)CCCC5(C)C6C(=CCC45)CC(C=C)(C)CC6,O=C(OCC1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC21)C)CC(=O)OCC4(C)CCCC5(C6=CCC(C=C)(C)CC6CCC54)C,O=C(OCC1(C=C)CC2=CCC3C(C)(C)CCCC3(C)C2CC1)CC(=O)OCC4(C=C)CC5=CCC6C(C)(C)CCCC6(C)C5CC4,O=C(OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C)CC(=O)OCC5(C)CCCC6(C)C7CCC8(C=CC7(CCC56)C8)C,O=C(OC1C2C(=C)CC31CCC4C(C)(C)CCCC4(C)C3CC2)CC(=O)OC5C6C(=C)CC75CCC8C(C)(C)CCCC8(C)C7CC6,O=C(OC1C(=C)C2CCC3C4(C)CCCC(C)(C)C4CCC13C2)CC(=O)OC5C(=C)C6CCC7C8(C)CCCC(C)(C)C8CCC57C6,O=C1C2=C(C(O)C34C(=O)CC5C(C4=COCC3(C2)CCC)CCC6C(C)(C)CCCC56C)C7CCC8(C)C(C)(C)CCCC8(C)C7C1
1802,1802,1802,1802,1802,1802,1802,1802
0.8516541196821845,1.0,0.9919788289829575,0.9717302789168842,0.9237908716263117,0.8568842871003923,0.8706851392592743,0.7007303703414135
1.0,0.967524294096429,0.8994920678862393,0.660843837762083,0.5667469107190607,0.560850282196933,0.4119854736489202,0.398406256695008,0.2795163734493192
InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3,InChI=1S/C41H60O3/c1-9-30(27(2)3)14-10-28(4)32-20-22-39(8)34-18-17-33-37(5,6)35(44-36(43)19-13-29-11-15-31(42)16-12-29)21-23-40(33)26-41(34,40)25-24-38(32,39)7/h11-13,15-16,19,28,30,32-35,42H,2,9-10,14,17-18,20-26H2,1,3-8H3,InChI=1S/C41H60O3/c1-26(2)29-17-20-38(6)23-24-40(8)30(36(29)38)13-15-33-39(7)21-19-34(37(4,5)32(39)18-22-41(33,40)9)44-35(42)16-12-28-11-14-31(43-10)27(3)25-28/h11-12,14,16,25,29-30,32-34,36H,1,13,15,17-24H2,2-10H3,InChI=1S/C36H60N2O5/c1-7-38-24-28(4)14-9-12-27(3)13-10-15-30(26-43-8-2)32-18-20-36(34(32)41)33(16-11-23-39)31(29(5)25-40)17-19-35(36,42)21-22-37-6/h10,13-15,25,32-34,37-39,41-42H,3,7-9,11-12,16-24,26H2,1-2,4-6H3,InChI=1S/C41H60O3/c1-32(2)14-8-15-33(3)20-11-23-37(31-42)24-12-21-35(5)18-9-16-34(4)17-10-19-36(6)22-13-28-41(7)29-27-38-30-39(43)25-26-40(38)44-41/h14,17-18,20,22,24-27,29-30,42-43H,8-13,15-16,19,21,23,28,31H2,1-7H3,InChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3,InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3,InChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3,InChI=1S/C40H60N2O2/c1-24(2)28-17-32-25(3)15-31(22-36(32,5)38(21-28)10-7-8-11-38)39-12-9-29-19-30-16-27-18-34(41-23-26(4)43)35(44)20-33(27)40(30,14-13-39)37(29,6)42-39/h13-15,26-30,33-35,41-44H,1,7-12,16-23H2,2-6H3
600.45424578,600.45424578,600.45424578,600.45022302,600.45424578,600.46547916,600.45424578,600.45424578,600.46547916
CNP0196739,CNP0279760,CNP0305530,CNP0354768,CNP0017559,CNP0423638,CNP0347829,CNP0189812,CNP0099271
C41H60O3,C41H60O3,C41H60O3,C36H60N2O5,C41H60O3,C40H60N2O2,C41H60O3,C41H60O3,C40H60N2O2
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1C)C(C)CCC(C(=C)C)(C)CC)C=CC6=CC=C(O)C=C6,O=C(OC1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(C)CCC(C(=C)C)CC)C=CC6=CC=C(O)C=C6,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C=CC6=CC=C(OC)C(=C6)C,O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)CNCC)COCC)C2O)C1CCCO)C,OC=1C=CC=2OC(C=CC2C1)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CO)CCC=C(C)CCC=C(C)C,OC(C)CNC1CC2CC3CC4CCC(NC4(C)C3C2CC1O)C5=CC(=C6CC7(C=CC8CCCC8(C7)C6(C)C5)C(=C)C)C,O=C(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(C)CCCC(O)(C)C)C)C)C)C)C(OC)(C)C,O=C(C(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCCC(O)(C)C)C)C)C)C)C)CCC(OC)(C)C,OC(C)CNC1CC2CC3CC4CCC5(C=CC3(C2CC1O)C4(N5)C)C6=CC(=C7CC(C(=C)C)CC8(CCCC8)C7(C)C6)C
1806,1806,1806,1806,1806,1806,1806,1806,1806
1.0,0.9766363156667311,0.8754629177733986,0.7471507361693536,0.5087352658484956,0.52323157815778,0.5723297300803184,0.6030232766192213,0.3159162955993604
1.0,0.9859448682726674,0.9345071589700764,0.8117421792529944,0.8117421792529944,0.7811637846014047,0.7709200953184758,0.7697497530416373,0.7463912442288779,0.7434333515713883,0.729443998972233,0.7287406206912017,0.7256165471894357,0.6816683029828909,0.6333503272870402,0.6204019486606298,0.6101465378886322,0.5612706219410701,0.5243390945377705,0.5223987524302729,0.4887677726765311,0.4198397762011527,0.3847864512142219,0.3141164616995222,0.3052028539445601,0.3052028539445601,0.2860225317751956,0.2771800590179346,0.2745840019722489,0.2745840019722489,0.2744064015431225,0.2705037064767741,0.2694622275695582,0.2673790542148354,0.2673790542148354,0.2637421686156637,0.2637421686156637,0.2585117483446611,0.2546407314962156,0.2448983057598731,0.2414315724641618,0.2376933580024596,0.2376933580024596,0.1485917457262091,0.1485850808986397,0.1289627601368838,0.1011861472312238,0.0745324905109819,0.0734480706952376,0.0719485667163375,0.0719485667163375,0.0719485667163375,0.0638796046276787,0.0628381257204629,0.0614091018498208,0.0317573578764765
InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3,InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3,InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22),InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3,InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3,InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24),InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3,InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1,InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3,InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23),InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3,InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2,InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22),InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3,InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3,InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3,InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3,InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3,InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3,InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3,InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h6-9,19,21-22H,2-5,10-18H2,1H3,InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14-7-10-19(4,15(23)12-21)24-20(14,5)11-13(22)16(17)18/h13-16,21-23H,6-12H2,1-5H3,InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3,InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3,InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-16,21-24H,5-12H2,1-4H3,InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13-7-10-19(4,16(23)12-21)24-20(13,5)15(22)11-14(17)18/h13-16,21-23H,6-12H2,1-5H3,InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-18(3,21)8-6-9-20(5,23)17(24-14)15(13)16/h12-17,21-23H,6-11H2,1-5H3,InChI=1S/C20H36O4/c1-12(2)13-8-11-18(3,21)15-14(13)16-19(4,22)9-6-7-10-20(5,23)17(15)24-16/h12-17,21-23H,6-11H2,1-5H3,InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3,InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3,InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3,InChI=1S/C20H36O4/c1-13(8-11-21)6-10-20(14(2)22)17(24)12-15-18(3,4)16(23)7-9-19(15,20)5/h13,15-17,21,23-24H,6-12H2,1-5H3,InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3,InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14(17)7-10-19(4)16(18)13(22)11-20(5,24-19)15(23)12-21/h13-16,21-23H,6-12H2,1-5H3,InChI=1S/C21H32N4/c1-13(2)18-10-16(15(5)9-17(18)12-23-14(3)4)11-20-24-19-7-6-8-22-21(19)25-20/h6-9,13-14,16-18,23H,10-12H2,1-5H3,(H,22,24,25),InChI=1S/C21H32N4/c1-13(2)18-9-16(15(5)8-17(18)11-23-14(3)4)10-21-24-19-6-7-22-12-20(19)25-21/h6-8,12-14,16-18,23H,9-11H2,1-5H3,(H,24,25),InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3,InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3,InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22),InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3,InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3,InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3,InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3,InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3,InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23),InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3
340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.261359632,340.25946836809,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.26245679181994,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.26135963199994,340.26135963199994,340.262697024,340.262697024,340.26135963199994,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.26135963199994,340.26135963199994,340.26135963199994,340.26135963199994,340.261359632
CNP0258670,CNP0241978,CNP0353387,CNP0164976,CNP0230822,CNP0331412,CNP0318812,CNP0221445,CNP0350211,CNP0268714,CNP0369481,CNP0327530,CNP0425025,CNP0126300,CNP0219652,CNP0153667,CNP0329210,CNP0029321,CNP0175612,CNP0388243,CNP0121928,CNP0176391,CNP0086552,CNP0347292,CNP0320465,CNP0431623,CNP0135274,CNP0227574,CNP0165501,CNP0189485,CNP0303092,CNP0068136,CNP0111513,CNP0214222,CNP0263517,CNP0205791,CNP0433440,CNP0102042,CNP0265973,CNP0048431,CNP0381270,CNP0104828,CNP0416167,CNP0005087,CNP0010654,CNP0314422,CNP0140702,CNP0346780,CNP0142123,CNP0163939,CNP0264389,CNP0273588,CNP0248615,CNP0322899,CNP0313771,CNP0312624
C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C18H34N3O3+,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4-2,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C21H32N4,C21H32N4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4
nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Fatty Acyls,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan
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1.0,0.9975604033924367,0.9419339701159,0.8893254420915117,0.8893254420915117,0.8743332524357256,0.9194253490583628,0.9036069664636611,0.8979639636355052,0.8913448098225801,0.8174934433085403,0.9193490906241235,0.9123362499695971,0.8498328894329478,0.876380985025792,0.8610176822992228,0.8584416199664968,0.855831878269266,0.8242604969647476,0.8009048942690301,0.7962123727125768,0.7459088086222275,0.7058961021864997,0.668919133014619,0.6865809398948809,0.6858259007643744,0.6568273020749464,0.6712309764676861,0.6554313865602363,0.6541637014194654,0.6730858734620803,0.6698139676253397,0.7107727343890766,0.669943022831399,0.6466309555667108,0.6428539942834147,0.6406020151458404,0.6571820914847721,0.6419076112698757,0.6413274404801679,0.6604181044281278,0.6311969299075868,0.6300739657609101,0.5275325390271675,0.5278026482011907,0.56354496915336,0.57427622809951,0.5353080316772207,0.5596558440444731,0.5360151711703752,0.53627488262767,0.5359001877182992,0.6097646122895868,0.571165333451951,0.5921294566072183,0.5442024854807744
1.0,0.8552094918195643,0.7562772064065245,0.7562772064065245,0.7436993408441188,0.7066224333505002,0.6784703600217399,0.6784703600217399,0.6721107589517611,0.6721107589517611,0.6710836341389508,0.6668486354417577,0.651889599242218,0.6319329608884685,0.6291342794160422,0.6226308494512626,0.6201475770183298,0.6183273306219055,0.6040229928177042,0.5786630638757587,0.5776587947149029,0.57726942988852,0.5758643824033322,0.5755002854809665,0.5755002854809665,0.5735449823594664,0.5735449823594664,0.5733595327691172,0.5715539741341279,0.570723933440793,0.5702855748753061,0.569680714266093,0.5652114542462845,0.563484653639562,0.5634081878081758,0.5602918981162801,0.5570764616722934,0.5559996711613199,0.4495821386150378,0.4110487321239593
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448.352574648,448.352574648,448.355260016,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.355260016,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.355260016,448.35336875209
CNP0053443,CNP0153576,CNP0276130,CNP0317656,CNP0429152,CNP0282445,CNP0184363,CNP0299628,CNP0018469,CNP0189076,CNP0078158,CNP0356558,CNP0303195,CNP0427984,CNP0199361,CNP0394537,CNP0124334,CNP0250832,CNP0156038,CNP0018049,CNP0330250,CNP0158088,CNP0431583,CNP0144826,CNP0252176,CNP0398888,CNP0430643,CNP0307592,CNP0430813,CNP0204072,CNP0116860,CNP0276987,CNP0284610,CNP0208809,CNP0234485,CNP0244696,CNP0427428,CNP0276624,CNP0357914,CNP0051167
C24H44N6O2,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C26H46N3O3+
nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCCCCNC=NN)C1=C2N(C(=NC1CCCCCCCCCCC)N)CCC2,O=C(OCCCCNC(=N)N)C1=C2N(C(=NC1CCCCCCCCCCC)N)CCC2,O=C1C(O)=C(C(=O)C(O)=C1C)CCCCCCCCCCCCCCCCCCCCC,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCCCC,O=C(O)C1C2C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14O,OC1C=C2C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14O,O=C(OCCCCCCCCCCCCCCCCCCCCC)C=1C=CC=C(O)C1O,O=C(OCCCCCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C(=C)C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(=C)C(C)C,O=C(OC1=CC=C(O)C(O)=C1CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCC(=C)C(C)C,OC1CC(O)C2(C)C(C1)C(O)CC3C4CCC(C(C)CCC(C)C(C)C)C4(C)C5OC5C32,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(=C)C(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C(C)C)C,OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31,OC1C=C2C(CCC3(C)C2C(O)CC3C(C)CCC(C)C(C)C)C4(C)CCC(O)CC14O,OCC12CC(O)C3C(CC=C4CC(O)CC(O)C43C)C2CCC1C(C)CCC(C)C(C)C,O=C(OC1CC(C)CCC1C(C)C)C2CCC(C(=O)OC3CC(C)CCC3C(C)C)CC2,OCC12CCC(O)CC2C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31O,OC1CCC2(C)C3CC(O)C4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C(=C)C)C,OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CC(O)C4C(O)(C)CCC(C)C(C)C)C13,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C=CC(C)C(C)C)C)C3(C)CCO,OCC(C(=C)CCC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,OCC(C)C(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,O=C1CC2C3CCC(C(C)CCC(C)C(O)(C)C)C3(C)CCC2C4(C)CCC(O)CC14O,OC1CC2=CCC3C4CCC(C(C)CCC(C)C(O)(C)C)C4(C)CC(O)C3C2(C)C(O)C1,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C(O)(C)C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1)C(C)C(O)CC(C)C(O)(C)C,O=C1CC2C3CCC(C(C)C(O)C(O)C(C)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14,OCC(O)(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C,O=C(OC)C(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(CCC(=C)C(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OC1CC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C4(C)CCC(C14)C5(OC(OC)CC5)C,O=C1C(CC2OC32CC(O)CCC13C)C4CCC(C(C)CCC(C)C(C)C)C4(C)CCO,OCC(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C,OCC(CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(O)(C)C,OC(C(=C)C(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,O=C(C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)CC)C)C)C)C)CC,O=C(N1CCC(CC1)[NH2+]C2CC(C)(C)C3CC(O)(C)CCC23CCC(=O)N4CCCC4)C
1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872,1872
0.8669395195328972,0.8083714154897541,0.8541755996852878,0.8911684362227269,0.8622390580233252,0.8124737018636443,0.8045526945657004,0.8045526945657004,0.7939292476129429,0.7939292476129429,0.6746630701355134,0.7915175660405377,0.7715879351803181,0.7755153781883934,0.8068130514641768,0.7712521314791673,0.7783177588585009,0.7922318895138273,1.0,0.7506059901012657,0.7449210170151301,0.762272109769693,0.8310671550519662,0.7401652287300495,0.7787103844880152,0.7655434564716426,0.777786442173078,0.7784098518510555,0.7411282774940112,0.7792546775188234,0.7579092362320381,0.9462005772816807,0.7399003873326813,0.6957596685253965,0.7825414320652999,0.7712906180084933,0.7686130788670403,0.7251916395253056,0.6408798737810095,0.5557139730471103
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520.340003876,520.340003876,520.33976602209,520.340003876,520.340003876,520.340003876,520.340003876,520.340003876,520.340003876,520.3400038759999,520.340003876,520.340003876,520.340003876,520.340003876,520.340003876,520.340003876,520.3400038759999,520.330107888,520.340003876,520.3400038759999,520.340003876,520.340003876,520.3400038759999,520.340003876,520.330107888,520.340003876,520.3400038759999,520.3301078879999,520.341341268,520.340003876,520.340003876,520.3373185080001,520.340003876,520.340003876,520.330107888,520.330107888,520.340003876,520.340003876,520.340003876,520.340003876,520.340003876,520.3400038759999,520.340003876,520.340003876,520.340003876,520.340003876
CNP0270608,CNP0319619,CNP0012462,CNP0433185,CNP0436740,CNP0132024,CNP0381673,CNP0391865,CNP0115571,CNP0132036,CNP0055312,CNP0272110,CNP0253965,CNP0118741,CNP0233162,CNP0333611,CNP0268284,CNP0394111,CNP0326833,CNP0226560,CNP0213406,CNP0301006,CNP0118960,CNP0378355,CNP0196140,CNP0230324,CNP0282884,CNP0253442,CNP0094695,CNP0082998,CNP0201207,CNP0352110,CNP0263024,CNP0143376,CNP0206895,CNP0421712,CNP0243357,CNP0264723,CNP0134787,CNP0113885,CNP0434891,CNP0225778,CNP0357157,CNP0204785,CNP0200506,CNP0101614
C30H48O7,C30H48O7,C26H51NO7P+,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C32H44N2O4,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C32H44N2O4,C30H48O7,C30H48O7,C32H44N2O4,C31H44N4O3,C30H48O7,C30H48O7,C26H44N6O5,C30H48O7,C30H48O7,C32H44N2O4,C32H44N2O4,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
O=C(OC1CCC(C)C2(C)CC(C(=O)C3OC312)=C(C)CO)C(C)C(O)C(=CC(CO)CCCCCC)C,O=C(OC1CCC(C)C2(C)CC3C(=C)COC3(O)C4OC142)C(C)C(O)C(=CC(CO)CCCCCC)C,O=C(OCC(O)COP(=O)(O)OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC,O=C(OC1C(C)CC2C(C)COC3(C)C(OC(=O)CCCCCCC)CC(O)C(=CC4OC3C2C41)C)C,O=C(OC1C(C)CC2C(C)COC3(C)C(OC(=O)CCCCCCC)CC(O)C(=C)CC4OC3C2C41)C,O=C(OC1CCC(=C)CC2OC3C4C(CC(C)C(OC(=O)C(O)CCCCCC)C24)C(C)COC13C)C,O=C1C=C2C(C(O)CC3(C)C(CCC23O)C4(OC(OC4CCC(C)C)(C)C)C)C5(C)CC(O)C(O)CC15,O=C(OC1CC2(COC(=O)C(C)CC)C(C(=C)C(O)CC2C(C)(C)C1O)CCC(O)(C=C)C)C(=CC)C,O=C1OC(CCC(C)C(O)C)C(C)CC=CC(O)(C)C2(O)OC(CC=CC(O)C(C(=C1)C)C)CC(=C)C2,O=C(O)C12CCC(C)(C)C(O)C2C3=CCC4C(C)(CCC5C(C)(C)C(O)C(O)C(O)C45C)C3(C)CC1O,O=C(O)C=C(C)CCC1=C(C)CC(OC(=O)CCCC)C2C1(C)CCC(OC(=O)CCCC)C2(C)CO,O=C(O)C=C(C)CCC1=C(C)CC(OC(=O)CC(C)C)C2C1(C)CCC(OC(=O)CC(C)C)C2(C)CO,O=C(OC(C)C(O)(C(=O)OC1CC(C)(C)C2CC=C(C)C(CCC(C)CC(=O)O)C2(C)C1)C)C(=CC)C,O=C(OC)CCC(=O)OCC=C(C)CCC1C(=CCC2C(C)(COC(=O)CC(C)C)CC(O)CC12C)C,O=C(O)C=C(C)CCC1=C(C)CC(O)C2C1(C)CCC(OC(=O)CCCC)C2(C)COC(=O)CCCC,O=C(O)C=C(C)CCC1=C(C)CC(O)C2C1(C)CCC(OC(=O)CC(C)C)C2(C)COC(=O)CC(C)C,O=C(OC1CC2(C)C(C(=O)CC3C2CCC4(C)C(CCC34O)C(O)(C)C(O)CC(=C)C(C)C)CC1O)C,O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(OC(=O)CCCCCCCCCCCCC(C)CC)C,O=C(OC1C=CC(C)C(OC(=O)CC(O)CCC1(O)C)C(=CC=CC(C)CCC=C(C)C(O)CC)C)C,O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1O,O=C(OC1CC2(C)C(CCC3C4CC5OC6(OC(C)(C)C(C)C6)C(O)(C)C5C4(C)CC(O)C32)CC1O)C,O=C(OC1CC2CCC3C4CC5OC6(OC(C)(C)C(C)C6)C(O)(C)C5C4(C)CC(O)C3C2(C)CC1O)C,O=C(O)C12CCC(C)(C)C(O)C2C3=CCC4C(C)(CCC5C(C)(CO)C(O)C(O)C(O)C45C)C3(C)CC1,O=C(O)C12CCC(C)(C)C(O)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1,O=C(C=CC1C(C=CC(C(=O)N2CCCCC2)C1CCCCC)C3=CC=C4OCOC4=C3)N5CCCCC5,O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC4(C)C3(C)CC1,O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C(C)(CCC5C(C)(CO)C(O)C(O)C(O)C45C)C3(C)CC1,O=C(N1CCCCC1)C2C=CC(CCCCC)C(C(=O)N3CCCCC3)C2C=CC4=CC=C5OCOC5=C4,OCCCN=C(NC)NCCC1(O)CCC2C1CC(C(=C)CC3=CC=4C=CC=CC4N3)C5C=CCC2(O)C5,O=C(OC1C(OC(C)C(O)C1OC)OC2C(O)CCC3(C)C2CCC4C5CCC(C=C)C5(C)CCC43)C,O=C1C=C2C3CCC(C4(OC(OC4CCC(O)(C)C)(C)C)C)C3(C)CCC2C5(C)CC(O)C(O)CC15O,O=C(C=C(C)C)NC(C(=O)N1CC(=CC)C(C)C1C(=O)NC(C(=O)O)CC(C)C)CCCCNC(=N)N,O=C(O)C1(C=C2C(O)CC3C4(C)CC(O)C(O)C(C)(CO)C4CCC3(C)C2(C)CC1)CCC(C(=O)C)C,O=C(O)C12CC(O)C(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1O,O=C1N2CCCC3=C(CC(C)C1)C(C(=O)C3CCC2)C4C(=O)C5C6=C4CC(C)CC(=O)N(CCC6)CCC5,O=C1N2CCCC3=C(CC(=O)C3CCC2)C(C4C5=C6CCCN(C(=O)CC4C)CCCC6C(=O)C5)C(C)C1,O=C1C=C2C(CCC3(C)C(CCC23O)C4(OC(OC4CCC(C)CO)(C)C)C)C5(C)CC(O)C(O)CC15,O=C1C=C2C(CCC3(C)C(CCC23O)C4(OC(OC4CCC(O)(C)C)(C)C)C)C5(C)CC(O)C(O)CC15,O=C(OC1CC(=O)C=C2CC(O)C3C(CCC4(C)C(CCC34)C(C)C(O)CC(O)(C)C(O)(C)C)C21C)C,O=C(O)C(C)(C)C1CCC2(C)C3C(OC(=O)CC13C)CC4=C(CCC42C)C(C)CC(O)C(O)C(O)(C)C,O=C(OCC1(OC2(OC3CC4C5CCC6CC(O)CCC6(C)C5C(O)CC4(C)C3C2(O)C)CC1C)C)C,O=C1C=C2C(CC(O)C(O)C2(C)C)C3(C)CCC4(C)C(C(O)CC4(C)C13)C(O)(C(=O)CCC(O)(C)C)C,O=C(O)C(C)CC(O)CC(C)C1CC(O)C2(C3=C(C(=O)CC12C)C4(C)CCC(O)C(C)(C)C4CC3O)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC5OC(OC5CC14)(C)C,O=C(CCC(O)(C)C)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C(=O)CC12C)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(CCC)C4OC4C(O)(C)C(C)CO)C5(C)CCC(O)CC15
1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267,1267
0.9121512386045909,0.9576147519819351,0.7135326361632869,0.9553006645505553,0.9402917737800625,0.9241949382172883,1.0,0.8667631983279286,0.7698523499268869,0.9866491963402895,0.9043628145449307,0.8935117222552057,0.8801822054262671,0.9038679020954279,0.9083714027142005,0.8960593288631782,0.90581417534495,0.5063849227943008,0.7414031002364094,0.9232165967459112,0.8014598585496779,0.8014598585496779,0.9269341332122066,0.919978014517604,0.4621923837590067,0.8897388071980576,0.9070739278950084,0.4351891782568891,0.43969851471109894,0.7833877691469726,0.8478772557190105,0.4052838025751619,0.8280604888552909,0.8391042035247921,0.4111140784157364,0.412044574929463,0.8270068707634713,0.8238195321264646,0.7993026712086071,0.7518530122903836,0.6390051503952762,0.7704164666954154,0.780147348533222,0.7593644926304224,0.7703949688114697,0.8154114870730149
1.0,0.9738204373202451,0.931446250763063,0.931446250763063,0.90171428150111,0.8436578051091261,0.8006532210790652,0.7147756541236948,0.6618311653709555,0.5512626980117274,0.4370873845546287,0.4206390650746613,0.3783468298322868
InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3,InChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3,InChI=1S/C28H41NO5/c1-6-21(14-22-11-12-29-18-22)7-9-26(34-20(4)30)17-25(31)15-24(13-19(2)3)23-8-10-27(32)28(16-23)33-5/h8,10-12,16,18-19,21,24,26,29,32H,6-7,9,13-15,17H2,1-5H3,InChI=1S/C28H41NO5/c1-6-7-8-23(14-21-11-12-29-18-21)27(34-20(4)30)17-25(31)15-24(13-19(2)3)22-9-10-26(32)28(16-22)33-5/h9-12,16,18-19,23-24,27,29,32H,6-8,13-15,17H2,1-5H3,InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32),InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31),InChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35),InChI=1S/C30H37N3O2/c1-30(2,3)26-10-8-22(9-11-26)28-18-27(32-35-28)16-25-19-31-14-12-23(25)17-29(34)33-15-13-21-6-4-5-7-24(21)20-33/h4-11,18,23,25,31H,12-17,19-20H2,1-3H3,InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3,InChI=1S/C24H45NO6Si/c1-13-18(30-32(11,12)22(5,6)7)24(10)19(29-23(8,9)31-24)16(4)20(26)25-17(15(2)3)14-28-21(25)27/h15-19H,13-14H2,1-12H3,InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30),InChI=1S/C28H41NO5/c1-27-14-13-24-28(2,19-33-26(34-24)18-32-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)17-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3,InChI=1S/C29H37N5O/c1-21(2)26-18-24(19-28-31-32-29(35-28)23-9-5-4-6-10-23)22(3)17-25(26)20-33-13-15-34(16-14-33)27-11-7-8-12-30-27/h4-12,17,21,24-26H,13-16,18-20H2,1-3H3
471.298473412,471.298473412,471.2984734120001,471.2984734120001,471.298473412,471.294450652,471.29981080400006,471.288577424,471.298473412,471.30161469,471.298473412,471.298473412,471.29981080400006
CNP0055771,CNP0006414,CNP0312659,CNP0420935,CNP0179960,CNP0374918,CNP0212819,CNP0012771,CNP0333747,CNP0288143,CNP0185319,CNP0011943,CNP0192893
C28H41NO5,C28H41NO5,C28H41NO5,C28H41NO5,C28H41NO5,C23H41N3O7,C29H37N5O,C30H37N3O2,C28H41NO5,C24H45NO6Si,C28H41NO5,C28H41NO5,C29H37N5O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(C(OC)=C1C)=C2OC3=CCC4N5C(CCC(CC4)C5C(O)CCCC(C)C)C3C2C,O=C1OC(C(OC)=C1C)=C2OC3=CCC4N5C(CCCC5C(O)(CCCC(C)C)CC4)C3C2C,O=C(OC(CC(=O)CC(C1=CC=C(O)C(OC)=C1)CC(C)C)CCC(CC=2C=CNC2)CC)C,O=C(OC(CC(=O)CC(C1=CC=C(O)C(OC)=C1)CC(C)C)C(CC=2C=CNC2)CCCC)C,O=C(NCC1=CC=C2OCOC2=C1)CCCCCCC3C(=O)CCC3C=CC(O)CCCCC,O=C(OC(C)(C)C)NC(C(=O)NCC1CCC(C(=O)NC(C(=O)O)C(O)C)CC1)C(C)CC,N#CC1=CC=CC(=C1)NC(=O)NCC2N3CCC(C2)C(CN4CCC(CC=5C=CC=CC5)CC4)C3,O=C(N1CC=2C=CC=CC2CC1)CC3CCNCC3CC4=NOC(=C4)C=5C=CC(=CC5)C(C)(C)C,O=C1C(=C2OC3CC(=O)CCC3(O)C2=CN1C)C4OC(C(=CC(C)CC(C)CC)C)C(C)CC4,O=C1OCC(N1C(=O)C(C)C2OC(OC2(C)C(O[Si](C)(C)C(C)(C)C)CC)(C)C)C(C)C,O=C1C(OC)=C(OC)NC(=C1C)CC=C(C)CC=CC(=CC(C)C(O)C2(OC2C(=CC)C)C)C,O=C(N1CCCCC1)CC2C(O)CCC3C4(C)COC(OC4CCC23C)COC=5C=CC=CC5,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(CN4CCN(C5=NC=CC=C5)CC4)C(C3)C(C)C)C
1084,1084,1084,1084,1084,1084,1084,1084,1084,1084,1084,1084,1084
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CNP0356924,CNP0238006,CNP0127906,CNP0172889,CNP0173380,CNP0253896,CNP0393720,CNP0213759,CNP0111062,CNP0207380,CNP0323792,CNP0115032,CNP0419351,CNP0431693,CNP0279557,CNP0434564,CNP0055608,CNP0293626,CNP0265776,CNP0142057,CNP0319245,CNP0363516,CNP0295481,CNP0434789,CNP0369945,CNP0430626,CNP0433863,CNP0192891,CNP0193518,CNP0416002,CNP0078694,CNP0180733,CNP0411674,CNP0411839,CNP0171204,CNP0011601,CNP0078354,CNP0169470,CNP0055005,CNP0355151,CNP0079869,CNP0132101,CNP0079309,CNP0131246,CNP0073170,CNP0089416,CNP0152499,CNP0164669,CNP0179810,CNP0268185,CNP0125186,CNP0428348,CNP0033997,CNP0176701,CNP0235873,CNP0135069,CNP0221380,CNP0276238
C26H36O4,C21H36N2O6,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C22H32N6O2,C26H36O4,C24H34N3O3+,C22H32N6O2,C22H32N6O2,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C22H32N6O2,C22H32N6O2,C22H32N6O2,C23H34N5S+,C22H32N6O2,C26H36O4,C26H36O4,C22H32N6O2,C22H32N6O2,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C24H34N3O3+,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan
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InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3,InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23),InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2,InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3,InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22),InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22),InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24),InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3,InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3,InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3,InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23),InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3,InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3,InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3,InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1,InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22),InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3,InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3,InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3,InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3,InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3,InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3,InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22),InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3,InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3,InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3,InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3,InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3,InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3,InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3,InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3,InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23),InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3,InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3,InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-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340.261359632,340.261359632,340.261359632,340.26245679181994,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.261359632,340.25946836809,340.261359632,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.261359632,340.261359632,340.26135963199994,340.26135963199994,340.261359632,340.26135963199994,340.261359632,340.261359632,340.261359632,340.262697024,340.262697024,340.261359632
CNP0258670,CNP0353387,CNP0219652,CNP0029321,CNP0241978,CNP0164976,CNP0230822,CNP0331412,CNP0350211,CNP0221445,CNP0318812,CNP0388243,CNP0121928,CNP0425025,CNP0327530,CNP0153667,CNP0329210,CNP0126300,CNP0268714,CNP0369481,CNP0175612,CNP0176391,CNP0303092,CNP0163939,CNP0264389,CNP0273588,CNP0142123,CNP0346780,CNP0135274,CNP0347292,CNP0314422,CNP0320465,CNP0431623,CNP0102042,CNP0140702,CNP0322899,CNP0068136,CNP0248615,CNP0313771,CNP0214222,CNP0048431,CNP0205791,CNP0433440,CNP0111513,CNP0189485,CNP0165501,CNP0104828,CNP0416167,CNP0263517,CNP0265973,CNP0086552,CNP0227574,CNP0312624,CNP0005087,CNP0010654,CNP0381270
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nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan
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CNP0253506,CNP0121640,CNP0210291,CNP0294173,CNP0234778,CNP0078038,CNP0372090,CNP0125262,CNP0017514,CNP0121254,CNP0268359,CNP0264151,CNP0104864,CNP0209781,CNP0417573,CNP0127031,CNP0425552,CNP0282118,CNP0228444,CNP0359229,CNP0161890,CNP0161851,CNP0258996,CNP0279263,CNP0245145,CNP0229232,CNP0094894,CNP0324884,CNP0394193,CNP0302893,CNP0232470,CNP0279487,CNP0326135,CNP0326682,CNP0323402,CNP0286021,CNP0231338,CNP0146949,CNP0233218,CNP0002791,CNP0278630,CNP0176650,CNP0227218,CNP0310733,CNP0121457,CNP0179635,CNP0381082,CNP0244092,CNP0260408,CNP0127810,CNP0086325,CNP0072273,CNP0432953,CNP0109835,CNP0151764,CNP0104123,CNP0226731,CNP0170605,CNP0352194,CNP0244506,CNP0209332,CNP0137542,CNP0137462,CNP0259459,CNP0274970,CNP0315568,CNP0110293,CNP0242091,CNP0203614,CNP0157835,CNP0114252,CNP0291680,CNP0378556,CNP0431013,CNP0392586,CNP0311556,CNP0215657,CNP0180281,CNP0170067,CNP0289524,CNP0170001,CNP0137182,CNP0331841,CNP0399316,CNP0107080,CNP0169505,CNP0143222,CNP0325693,CNP0131941,CNP0138739,CNP0279354,CNP0256646,CNP0114263,CNP0250370,CNP0258816,CNP0253771,CNP0248843,CNP0193510,CNP0131075,CNP0364617,CNP0274342,CNP0072274,CNP0180099,CNP0167947,CNP0304589,CNP0191367,CNP0250042,CNP0155966,CNP0215323,CNP0222261,CNP0211106,CNP0159192,CNP0282214,CNP0124050,CNP0240730,CNP0227111,CNP0291900,CNP0266934,CNP0245285,CNP0131406,CNP0295254,CNP0224014,CNP0343555,CNP0360576,CNP0232781,CNP0194240,CNP0147278,CNP0171867,CNP0142724,CNP0218103,CNP0120738,CNP0207814,CNP0203497,CNP0230727,CNP0329694,CNP0268346,CNP0425389,CNP0122006,CNP0242011,CNP0253092,CNP0297679,CNP0171791,CNP0265753,CNP0120534,CNP0366133,CNP0198045,CNP0356322,CNP0258244,CNP0144457,CNP0282717,CNP0072091,CNP0145370,CNP0141147,CNP0230751,CNP0279155,CNP0320641,CNP0108751,CNP0351673,CNP0246564,CNP0072979,CNP0136958,CNP0192242,CNP0189164,CNP0207793,CNP0235002,CNP0277513,CNP0315807,CNP0202391,CNP0138081,CNP0403633,CNP0112488,CNP0221735,CNP0073292,CNP0384100,CNP0188742,CNP0298143,CNP0283628,CNP0213042,CNP0206391,CNP0289185,CNP0176800,CNP0414376,CNP0210859,CNP0215936,CNP0210510,CNP0305111,CNP0198594,CNP0119745,CNP0306866,CNP0342234,CNP0110915,CNP0136011,CNP0334640,CNP0128254,CNP0205208,CNP0191834,CNP0203463,CNP0145068,CNP0258428,CNP0171433,CNP0382638,CNP0198978,CNP0434027,CNP0362760,CNP0276867,CNP0303121,CNP0128051,CNP0145423,CNP0328348,CNP0333559,CNP0191286,CNP0334893,CNP0318945,CNP0131663,CNP0166120,CNP0311721,CNP0124560,CNP0270107,CNP0255721,CNP0118266,CNP0231576,CNP0300782,CNP0229666,CNP0228364,CNP0168387,CNP0304652,CNP0321417,CNP0430159,CNP0240614,CNP0329459,CNP0119861,CNP0152704,CNP0194212,CNP0163963,CNP0243172,CNP0204779,CNP0109190,CNP0280431,CNP0182823,CNP0118687,CNP0245728,CNP0393724,CNP0242548,CNP0168227,CNP0232954,CNP0128446,CNP0174503,CNP0396635,CNP0285762,CNP0426482,CNP0297640,CNP0298620,CNP0125667,CNP0199356,CNP0368032,CNP0103077,CNP0075362,CNP0323063,CNP0103296,CNP0256309,CNP0286065,CNP0203061,CNP0183711,CNP0147126,CNP0202490,CNP0277725,CNP0313137,CNP0161955,CNP0269591,CNP0315946,CNP0165671,CNP0191787,CNP0295018,CNP0277011,CNP0323396,CNP0263143,CNP0265951,CNP0322890,CNP0176516,CNP0326589,CNP0293552,CNP0103566,CNP0164322,CNP0122575,CNP0129041,CNP0215298,CNP0219435,CNP0202579,CNP0357825,CNP0242903,CNP0177503,CNP0278288,CNP0195986,CNP0124061,CNP0247063,CNP0072686,CNP0429100,CNP0240386,CNP0269476,CNP0247116,CNP0434123,CNP0270855,CNP0196973,CNP0250458,CNP0256397,CNP0367657,CNP0156094,CNP0104375,CNP0314562,CNP0116130,CNP0106941,CNP0162912,CNP0218881,CNP0215077,CNP0278820,CNP0276131,CNP0185521,CNP0102757,CNP0423139,CNP0170410,CNP0311383,CNP0106445,CNP0313626,CNP0320795,CNP0173821,CNP0223204,CNP0350513,CNP0323748,CNP0310178,CNP0327606,CNP0169154,CNP0179514,CNP0017761,CNP0425655,CNP0067053,CNP0123971,CNP0173259,CNP0406230,CNP0181205,CNP0303701,CNP0224043,CNP0076927,CNP0217516,CNP0106003,CNP0180423,CNP0307842,CNP0117269,CNP0166006,CNP0320575,CNP0304264,CNP0357353,CNP0337992,CNP0221869,CNP0316166,CNP0214268,CNP0295257,CNP0110606,CNP0332694,CNP0164178,CNP0215633,CNP0333896,CNP0278815,CNP0282193,CNP0411324,CNP0278177,CNP0338292,CNP0264887,CNP0152263,CNP0202874,CNP0108064,CNP0243489,CNP0419738,CNP0150525,CNP0194976,CNP0258389,CNP0365250,CNP0426450,CNP0193646,CNP0242481,CNP0317476,CNP0356905,CNP0087190,CNP0346210,CNP0204339,CNP0211428,CNP0396468,CNP0220484,CNP0342255,CNP0237428,CNP0361856,CNP0208808,CNP0192811,CNP0136102,CNP0202335,CNP0103798,CNP0419367,CNP0130571,CNP0218507,CNP0209126,CNP0209597,CNP0205773,CNP0276056,CNP0169246,CNP0278226,CNP0325868,CNP0158073,CNP0367279,CNP0434905,CNP0417686,CNP0315984,CNP0226151,CNP0423784,CNP0285718,CNP0199215,CNP0434549,CNP0135346,CNP0223937,CNP0215353,CNP0267303,CNP0207430,CNP0193333,CNP0194332,CNP0122170,CNP0116838,CNP0356043,CNP0358488,CNP0232896,CNP0369606,CNP0283088,CNP0158901,CNP0267642,CNP0137232,CNP0206811,CNP0173400,CNP0146223,CNP0433299,CNP0163231,CNP0326201,CNP0273468,CNP0322564,CNP0360619,CNP0272102,CNP0231994,CNP0137447,CNP0176998,CNP0215648,CNP0288092,CNP0436052,CNP0306077,CNP0246011,CNP0191493,CNP0105961,CNP0300172,CNP0398027,CNP0126743,CNP0327767,CNP0287848,CNP0144315,CNP0273549,CNP0334810,CNP0231665,CNP0284548,CNP0171556,CNP0195655,CNP0124190,CNP0421565,CNP0425862,CNP0272572,CNP0331325,CNP0425668,CNP0263404,CNP0229120,CNP0283846,CNP0267771,CNP0222200,CNP0003065
C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C13H20N3O+,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2
nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Prenol lipids,nan,nan,Phenol esters,nan,nan,nan,nan,nan,Benzene and substituted derivatives,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,nan,nan,Prenol lipids,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,Lactones,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan
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CNP0319009,CNP0297177,CNP0242405,CNP0223152,CNP0250252,CNP0420452,CNP0076352,CNP0285305,CNP0081575,CNP0003290,CNP0220792,CNP0275752,CNP0237481,CNP0074941,CNP0139868,CNP0427555,CNP0133536,CNP0213262,CNP0080722,CNP0231458,CNP0242217,CNP0305563,CNP0382450,CNP0246563,CNP0417563,CNP0328966,CNP0220144,CNP0141058,CNP0434616,CNP0277961,CNP0372639,CNP0292145,CNP0418736,CNP0261941,CNP0356621,CNP0230354,CNP0256722,CNP0218853,CNP0314032,CNP0261693,CNP0262257,CNP0368363,CNP0018057,CNP0240306,CNP0208920,CNP0283978,CNP0241219,CNP0298702,CNP0149087,CNP0226895,CNP0267735,CNP0436697,CNP0427147,CNP0017876,CNP0348180,CNP0135298,CNP0351862,CNP0313363,CNP0305330,CNP0160188,CNP0226190,CNP0231287,CNP0081576,CNP0262545,CNP0325691,CNP0321355,CNP0374596,CNP0289224,CNP0425554,CNP0380966,CNP0336216,CNP0338539,CNP0121318,CNP0270729,CNP0097190,CNP0072621,CNP0096660,CNP0072474,CNP0166309,CNP0276339,CNP0330817,CNP0142230
C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C12H28O3Si,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2
nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OCCOCC#CC#CCCCCCCCC=C,OC1=CC=C(C=C1CCC(O)(C)C)CC=C(C)C,O=C(O)CCC=CCCC=CCC=CCC=CC,O=C1C=CC(O)CC1(CC=C(C)C)CC=C(C)C,O=C(O)CCC=CCC=CCC=CCC=CCC,O(CC=1C=CC=CC1)C2OC(CCCCC)CC2,O=C(OCCCCCCCC)CC=1C=CC=CC1,O=C(OCCCCCCCCC)C=1C=CC=CC1,OC=1C=C(C=C(O)C1C)CCCCC=CCCC,O=C(OC(C)(C)CC=1C=CC=CC1)CCCCC,O(C)C(OC)C(=CC=1C=CC=CC1)CCCCC,O=CC=1C=C(C=C(C1O)C)C(C)(C)CC(C)(C)C,O=C(OCCC=1C=CC=CC1)CCCCCCC,O=C1C(=CCCC(=C)C2CC(C)(CC)C2C1)CO,O=C1C=C2C(=CCC(C(C)C)C2CC1(OC)C)C,OC1=CC=C(C=C1)CCC(O)C=CCCCCC,O=C1C(=CCCC(=C)C2CC(C)(C)C2C1)COC,O=C1OCCC=CCC=CCC=CCCCCC1,O=C(OC)C(=C)C1CC2=C(C)CCC2C(C)CC1,OC=1C=C(C(OC)=CC1C2(C)CCCC2(C)C)C,O=C1C(=C)C(OC)CCC(=C)C2CC(C)(C)C2C1,O1C(=C)C(=C2CC3CCCCC3(C)CC12OC)C,O=C(OC1CC(=C)C2C(=C(C)CC2)CC1(C)C)C,OC=1C=C(C=C(OC)C1C)C2(C)CCCC2(C)C,O=C(OC)C1=C2CCC(C)C2CC(C(=C)C)CC1,O=C(OC)C1=C2CC(C(=C)C)CCC2(C)CCC1,O=C(OC)C(=C)C1CCC(C)C2CCC(=CC12)C,O=C(OC)C1=CCCC2(C)CCC(C(=C)C)CC12,O=C(OC1C(=CC2C(C=CCC2C(C)C)C1)C)C,O=C(OC)C1=CCC2(C(=C)CCCC2(C)C)CC1,O=C(OC)C(=C)C1CC=C2CCCC(C)C2(C)C1,O=C(OC)C(=CCCC=1C=CC(CC1)C(C)C)C,O=CC1=CC2C(CCC(=CCCC1)C)C2(C)CO,O=CC1=CC(OC)CC(=CCCC(=CCC1)C)C,O(C)C1OCC2=CC3CC(C)(C)CC3C4(C)CC214,OC=1C(=CC(OC)=C2C1C(CCC2C)C(C)C)C,O1C2=C(C(C)C1OC)C3(C(=CCCC3C)CC2)C,O=C(O)CCCCC=CCC=CCC=CCC=C,O=C(OC)C=C(C)CCC=C(C)CC=CC(=C)C,O1C=C(C2=C1CC3CCCC(C)C3(C)C2OC)C,O=C(O)CC=CCC=CCC=CCC=CCCC,O=CC12CCC(C(=C)C1(C)C3CCCC3)C2OC,O=C(O)C=CC=CC=CC=CCCCCCCC,O=C1OCC2=CCC3C(C)(C)CCCC3(C)C2C1,O=C(OCC1=CCCC=CC2C(CC1)C2(C)C)C,O=C(OC)C(=C1CCC2=CCCC(C)C2(C)C1)C,O=CC(=C)C1C(=CCCC1(C=C)C)CC(OC)C,O=C1OCCC2C1=CCC3C(C)(C)CCCC23C,O=C(OC)C=C(C=CC1C(=C)CCCC1(C)C)C,O=C(OC)C=C(C=CC1C(=CCCC1(C)C)C)C,O1C=CC2(CC3C=C(C)CCC3C2(C)C)C1OC,O=C1C=CC2(CO)CCC(C(=C)C)CC2(C)C1C,O=C(OC1C(=C)C2C(C1)CC3CCC(C)(C)C23)C,O=C1C(=C2CCC(=CCC2(C)C(C)C1OC)C)C,O=C1OC23C=C(C)CCC3(C)C(C)CCC2C1C,O=C1C(=C(C)C)CC2OC2(C)CCC3CC3(C)C1,O=C1OC2C3C1=CCC(C)C3(C)CCC2C(C)C,O1OC2(C)C3CC=C(C)C4C1CC2(C)C(C)CC43,OC1(C2=CC(=C(OC)C=C2C(C)CC1)C)C(C)C,O=C(O)C1=C2CC3(C)CCC(C)C2(CC1)C3(C)C,O=C(O)C1=C2CCC3CCC(C)C2(CC1)C3(C)C,O=C(OC)C12C(=CC3(C)CCCC32C(C)CC1)C,OC=1C=C(O)C=C(C1)C2(CC)CCCCCCC2,OC1CC(C2=CC(OC)=C(C=C2C1C(C)C)C)C,O=C(OC)C1=CC2CCCC(C)(C)C32CCC1C3,O=C(OC)C(=C)C1CCC2(C)CCCC(=C)C2C1,OC1CC=C(C)C2C3OC(=C)C(C)C3CCC12C,O=C(OC)C(=CCCC1(C(=C)C2CCC1C2)C)C,O=C(OC)C(=C)C1CC2=C(C)CCCC2(C)CC1,O=C(OC)C1(C)CCCC2(C)C3C(=CCC2C31)C,OC(C)C(O)C(C)CO[Si](C)(C)C(C)(C)C,O=C1C=C(CC)C(C)(C1)C2(C=CC(O)(C)CC2)C,O=C(OC)C(=CCCC1(C)C2CC3C(C2)C31C)C,O=C(OC)C1CCC2C(=C)C(C)(C)C3CCC12C3,O=C1C(=C2CC3CC(CO)C(C)C2(C1)C3(C)C)C,OC(C)CC=1C=C2C(=CC1C)CC(C)C(O)C2C,OC12C(OC)C=CC2C3C4CCCC3(C)C1(C)C4,OCC=C(C)C1C=C2C(=CCC(O)C2(C)C)CC1,O=C(OC)CCCCCCCCC=1C=CC=CC1,OC12C(OC)C=CC2C3CC4CCCC3(C)C41C,OCC12CCC2C3(O)CC4C=CC(C1)C(C)(C4)C3,O=C(O)CCCCCCCCCC=1C=CC=CC1
989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989,989
0.6474215781969651,0.6459546426682539,0.7321374537397588,0.8953685971133719,0.699944062936507,0.5905522431937953,0.6016075402592393,0.6012234957349466,0.6166315978928232,0.597145190370705,0.5854731205080989,0.5947987600943149,0.6014657226305277,1.0,0.7816130224782,0.6038411585146493,0.8913250335241877,0.7492773205551668,0.8525647472410353,0.594697589838417,0.730024852000407,0.6320535798054955,0.7027381528848597,0.5853701839851242,0.8950212726491656,0.9051808408972112,0.8762403446998239,0.9192709076571324,0.7201777034106581,0.9047658638451253,0.868862855869996,0.6714307675351353,0.9428575189583764,0.7308212018887532,0.6517752728465145,0.5825244754696545,0.6021893992532904,0.722189658696831,0.6333992434014867,0.556451027715478,0.6153789415790909,0.7096416969680477,0.6371149835789737,0.7634268906812024,0.7066425226846396,0.7867735253908831,0.8578408017051018,0.7923543038155622,0.6328580287828477,0.6184603363276424,0.6186050849765091,0.9559661204909871,0.6454943068142609,0.8386221848523411,0.7632429486525181,0.7585657078660146,0.7954949792913953,0.590708400168689,0.5615792188936981,0.9446825915539644,0.944367995311849,0.8000669261982611,0.5688296375567441,0.5554781041188902,0.876046812054829,0.7174618448639712,0.6345970783008029,0.7416184208617779,0.832192217347861,0.7983153767289045,0.4988040301913952,0.93569567304597,0.7197397314066526,0.6747988728108736,0.8962945920707106,0.5025167133838755,0.6100327577790975,0.6388343694863545,0.5236081506199299,0.6001610391808663,0.6351010463736267,0.3782337318917994
1.0,1.0
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1,InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
,
CCMSLIB00004716391,CCMSLIB00004716391
,
Organic sulfuric acids and derivatives,Organic sulfuric acids and derivatives
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+],CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
964,964
1.0,1.0
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1.0,0.8735267415913023,0.7981673438907676,0.8007751308012172,0.7999287949095375,0.7960695974445788,0.7932327731430439,0.8268222312628835,0.8172252373467896,0.8307991461297082,0.7723300340606949,0.773014992703321,0.7761303734175569,0.7703708284912025,0.7585703016269395,0.7591992389409087,0.7554853188722115,0.761204776546361,0.798525836481386,0.7558683649110682,0.7771631633825841,0.7829431238925447,0.786214232362393,0.7506766336193653,0.7672519886977184,0.7529763073777274,0.7489037902359246,0.7500015841653077,0.7491684621255855,0.7621434455971177,0.7510080843372953,0.780272942773633,0.7831648964445147,0.7598175349201013,0.7836448824013084,0.7757187518140608,0.7468851840638607,0.7758249458470222,0.7588869784025348,0.7616110321456806,0.7751911138543086,0.7705413511423675,0.7776386162853637,0.7289844924371526,0.7553355983507543,0.7318617818440833,0.7331577549980572,0.7332114855911281,0.7508129297473135,0.7276626717690526,0.7277223132896723,0.7331321695871346,0.7321943022740834,0.7412441652396943,0.7587150445906311,0.7565219506699967,0.7699771424877925,0.7663329105421965,0.7424575057533757,0.7431317396514364,0.8025080115536097,0.7184766720264731,0.7215097674910208,0.7407571725023596,0.7312547147175221,0.7145899470103451,0.7286060440027675,0.7339752456316154,0.7267122429881835,0.7342860515266523,0.7306499142523428,0.7198751339386916,0.7212969328109522,0.7124062936601799,0.7242180319025979,0.7193812484837828,0.7220447960794304,0.7230261039616628,0.6961788718583531,0.7132236748720359,0.7305015782204649,0.7147203897151729,0.7034348176198847,0.7032908894459315,0.7275189312584313,0.6987342536128663,0.6997471365423803,0.6885053767803382,0.6934259831401501,0.6588296397873156,0.6571071076118477,0.6563357395812277,0.6555953994150752,0.6572936443458761,0.7570716414198955,0.7666491518531452,0.6475552615857212,0.6483306839532751,0.6469963760137278,0.6510885322444201,0.6529719240356371,0.6385821944619758,0.631505887040493,0.6243998427643803,0.6038410872235721,0.6036644659026832,0.5881091493892511,0.605733564673877,0.6201154219564831,0.5711352043849951,0.5975310904651546,0.6170061048696626,0.5549740293626853,0.5550189314621844,0.578357684162037,0.5697452378251091,0.5556453069154115,0.5741503812092197,0.5338129312432474,0.5328648051462964,0.5316296538685913
1.0
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3
CCMSLIB00006580699
Flavonoids
O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5
1035
1.0
1.0,0.9996961217197536,0.9765258220006522,0.9469246749636426,0.939909965350208,0.926042499772971,0.9218892698722624,0.909470233791536,0.9044573966991866,0.9035819513119274,0.9009390283053308,0.8940559360167857,0.8619796762593609,0.8244841120353368,0.8066226414503735,0.8058066300965345,0.7445824316510876,0.711395482085045,0.4942526082603308,0.1929851910751598,0.1381921264768568
InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-30,33,35H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35,37H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35-36H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3,InChI=1S/C34H50O8/c1-18(2)14-21-15-22(30(41-21)40-20(4)36)23-10-11-24-32(23,7)13-12-25-33(24,8)27(37)16-26-31(5,6)42-29(38)17-28(34(25,26)9)39-19(3)35/h11,14,21-23,25-28,30,37H,10,12-13,15-17H2,1-9H3,InChI=1S/C34H50O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18,20-21,25-27,36H,2,9-17H2,1,3-8H3,(H,37,38)(H,40,41),InChI=1S/C35H46N4O4/c1-33(42)23-8-10-27-31-28(33)17-30(41)35(31,43)19-25(39-32(36)37-2)9-7-22-13-20(11-12-40)14-24(34(22,27)18-23)16-26-15-21-5-3-4-6-29(21)38-26/h3-6,14-15,20,22-23,25,27-28,30-31,38,40-43H,8,10-13,16-19H2,1-2H3,(H3,36,37,39),InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-10-9-23-19(3)24(38)13-27(39)34(23)16-33(26,34)12-11-31(28,32)7/h17,19-20,23,25-28,30,35,39H,2,9-16H2,1,3-8H3,InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3,InChI=1S/C34H50O8/c1-6-7-8-9-10-11-14-24(36)15-12-13-16-27(37)42-32-19-22(3)33(40)25(28(32)31(32,4)5)18-23(20-35)30(39)34(41)26(33)17-21(2)29(34)38/h12-13,15-18,22,24-26,28,30,35-36,39-41H,6-11,14,19-20H2,1-5H3,InChI=1S/C34H50O8/c1-19(35)39-24-13-15-30(7)22-18-26(40-20(2)36)34-27(37)42-32(9,25-12-14-28(3,4)41-25)33(34,38)17-16-31(34,8)21(22)10-11-23(30)29(24,5)6/h18,21,23-26,38H,10-17H2,1-9H3,InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/p-1,InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3,InChI=1S/C36H46N2O5/c1-3-4-5-6-7-13-32(40)24-33(41)17-16-28-22-35(43-2)34(42)21-30(28)20-31-25-38-36(37)23-29(31)15-14-27-11-8-10-26(19-27)12-9-18-39/h8,10-11,16-17,19,21-23,25,39,42H,3-7,9,12-15,18,20,24H2,1-2H3,(H2,37,38),InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3,InChI=1S/C35H46N4O4/c1-2-3-4-10-27(40)19-28(41)13-11-24-12-14-32(42)33(17-24)43-23-39-21-29-30(20-38-31(29)22-39)35(15-5-6-16-35)26-9-7-8-25(18-26)34(36)37/h7-9,12,14,17-18,20-22,27,34,38,40,42H,2-6,10-11,13,15-16,19,23,36-37H2,1H3,InChI=1S/C34H50O8/c1-3-5-7-9-11-13-15-17-19-21-23-27(35)31(39)25(32(40)28(23)36)26-33(41)29(37)24(30(38)34(26)42)22-20-18-16-14-12-10-8-6-4-2/h35,37,40,42H,3-22H2,1-2H3,InChI=1S/C37H49NO5/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(20-23)38(42)43)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/p-1
586.35056856,586.35056856,586.35056856,586.35056856,586.3505685599998,586.3505685599999,586.351905952,586.35056856,586.35056856,586.35056856,586.3505685599999,586.3505685599999,586.35056856,586.3505685599999,586.3497744559099,586.35056856,586.340672572,586.35056856,586.351905952,586.35056856,586.3537972159099
CNP0322893,CNP0343481,CNP0181255,CNP0052701,CNP0321939,CNP0213176,CNP0102258,CNP0293544,CNP0079477,CNP0198546,CNP0343821,CNP0212409,CNP0121244,CNP0117392,CNP0106290,CNP0222260,CNP0060592,CNP0290537,CNP0094834,CNP0316109,CNP0188821
C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C35H46N4O4,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C32H48N3O7-,C34H50O8,C36H46N2O5,C34H50O8,C35H46N4O4,C34H50O8,C37H48NO5-
Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan
O=C1OC(=C)C(=O)C1C(=O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC(=C)C(O)=C1C(=O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC(=C)C(=O)C1=C(O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC2CC(OC3(OC(C(C)CC)C(C)C(O)C3)C2)CC=C(C)C(O)C(C=CC=C(C)C4(O)CC(=O)C(=CC14)C)C,O=C(OC1OC(C=C(C)C)CC1C2CC=C3C2(C)CCC4C3(C)C(O)CC5C(OC(=O)CC(OC(=O)C)C54C)(C)C)C,O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CC(=O)C(=C)C(C(=O)O)C)C4(C)C(O)C3)C,N=C(NC)NC1C#CC2CC(C=C(CC3=CC=4C=CC=CC4N3)C52CC6CCC5C7C(CC(O)C7(O)C1)C6(O)C)CCO,O=C(O)C(=CCC(OC(=O)C)C(C)C1CC(O)C2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3OC(=O)C)C)C,O=C(OC(C(=O)C(=C)C(C)CO)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)CC(O)C54CC35CCC12C)C)C,O=C(O)C(=CCC(OC(=O)C)C(C)C1CC(OC(=O)C)C2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C)C,O=C(O)C(=CCCC(C)C1CC(OC(=O)C)C2(C3=C(C(=O)C(OC(=O)C)C12C)C4(C)CCC(O)C(C)(C)C4CC3)C)C,O=C(OC1CCC2(C=3C(=O)CC4(C)C(CC(=O)C4(C3C(O)CC2C1(C)C)C)C(C)CC(=O)CC(C(=O)OCC)C)C)C,O=C(OC12CC(C)C3(O)C(C=C(CO)C(O)C4(O)C(=O)C(=CC43)C)C1C2(C)C)C=CC=CC(O)CCCCCCCC,O=C(OC1C=C2C(CCC3C2(C)CCC(OC(=O)C)C3(C)C)C4(C)CCC5(O)C(OC(=O)C154)(C)C6OC(C)(C)CC6)C,O=C([O-])C(NC(=O)C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1)C)CCCC,O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)C=CC=CCCCCCCCCC,O=C(C=CC1=CC(OC)=C(O)C=C1CC2=CN=C(N)C=C2CCC3=CC=CC(=C3)CCCO)CC(=O)CCCCCCC,O=C1C(=C(OC(=C1C)C(C)C(OC(=O)C)C(C)C(O)C(=CC(C=2OC(=C(C(=O)C2C)C)C(C)C(O)CC)C)C)CC)C,O=C(CCC1=CC=C(O)C(OCN2C=C3NC=C(C3=C2)C4(C=5C=CC=C(C5)C(N)N)CCCC4)=C1)CC(O)CCCCC,O=C1C(O)=C(C(=O)C(O)=C1C=2C(=O)C(O)=C(C(=O)C2O)CCCCCCCCCCC)CCCCCCCCCCC,O=C([O-])C12CCC(C(=C)C)C2C3CCC4C5(C)CC(=CC6=CC=CC(=C6)[N+](=O)[O-])C(=O)C(C)(C)C5CCC4(C)C3(C)CC1
1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527
0.8873100713932907,0.8744887500273658,0.8712381846952351,0.8477985182392201,0.8495158483138734,0.938879816853303,0.7825443531516405,0.9107077792465434,0.8355894064457513,0.9311680645441843,0.9206352539297165,1.0,0.8465534130666054,0.8272485968657947,0.7317592928434599,0.818237201009097,0.6989095945517874,0.6897276844116355,0.5881528227394098,0.5324092746183569,0.4474107901750269
1.0,0.9999673357846924,0.9858781640139402,0.9837987131552952,0.9837660489399876,0.9834020462452312,0.9769801412471408,0.9769474770318332,0.9672417665994512,0.9672091023841438,0.9471404056578222,0.9471404056578222,0.9404704034595204,0.9266700152215366,0.9069719873529736,0.8850537387657802,0.8800550005678138,0.8790259361659181,0.7756575111726611,0.7605861598821024,0.7530336996388551,0.7526304120025594,0.7393533086284196,0.7313128180284609,0.68508062716641,0.6100938710118149
InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3,InChI=1S/C23H40O4/c1-16(13-21(26)27-18(14-24)15-25)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3,InChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3,InChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3,InChI=1S/C23H40O4/c1-5-6-14-17-23(26)19(3)18(2)22(25)20(23)15-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3,InChI=1S/C23H40O4/c1-16(15-20(25)26-7)9-10-19-22(5)13-8-12-21(3,4)18(22)11-14-23(19,6)27-17(2)24/h16,18-19H,8-15H2,1-7H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3,InChI=1S/C23H40O4/c1-5-6-15-20-22(25)18(2)19(3)23(20,26)17-14-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3,InChI=1S/C23H40O4/c1-9-11-13(3)12-14(4)20(25)16(6)23-18(8)21(26)17(7)22(27-23)15(5)19(24)10-2/h12,14-18,21-23,26H,9-11H2,1-8H3,InChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3,InChI=1S/C26H37NO/c1-22(2)27(20-24-13-9-6-10-14-24)17-15-26(16-18-28-25(3,4)21-26)19-23-11-7-5-8-12-23/h5-14,22H,15-21H2,1-4H3/p+1,InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h1,18-22H,7-17H2,2-5H3
380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29479125609,380.29265976
CNP0216489,CNP0124467,CNP0185908,CNP0009484,CNP0001931,CNP0324584,CNP0268751,CNP0271983,CNP0054835,CNP0001932,CNP0174907,CNP0244134,CNP0108331,CNP0316518,CNP0069944,CNP0277713,CNP0413121,CNP0104069,CNP0210654,CNP0305190,CNP0244294,CNP0298823,CNP0429568,CNP0377863,CNP0203796,CNP0080361
C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C26H38NO+,C23H40O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,Endocannabinoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(O)CO)CCCCCCCCCC=CCC=CCC=CCC,O=C(OC(CO)CO)CCCCCCCCCC=CCC=CCC=CCC,O=C(OC(CO)CC(=O)CCCCCCCC=CCC=CCCCCC)C,O=C(OCC(O)CO)CCCCCCC=CCC=CCC=CCCCCC,O=C(OC(CO)CO)CCCCCCC=CCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCCC=CCCCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCC=CCCCCC=CCC=CCCCCC,O=C(OC(CO)CO)CCCC=CCCCCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCC=CCC=CCC=CCCCCCCCC,O=C(OC(CO)CO)CCCC=CCC=CCC=CCCCCCCCC,O=C(OC(CO)CO)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C,O=C(OCC(O)CO)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C,O=C(OC)CC1OOC(C=C(CC)CC(C=CCC)CC)(CC)CC1CC,O=C(OC)CCCCCCCCCC1C(=O)C(=C(C)C1(O)CCCCC)C,O=C(OC1(C)CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC)C,O=C(OC)C1C(=O)C=CC1(O)CCCCCCCCCCCCCCCC,OC1=CC=C(C=C1OC)CCC(O)CC(O)CCCCCCCCCCC,O=C(OC)CCCCCCCCCCC1(O)C(=C(C(=O)C1CCCC)C)C,O=C(OCC(O)CC(=O)CCCCCCCC=CCC=CCCCCC)C,O=C1C=CC(O)CC1(O)CC(O)CCCCCCCC=CCCCCCC,O=C(OCC(O)CC(=O)C=CCCCCCC=CCCCCCCCC)C,O=C1C=CC(O)C(O)C1(O)CCCCCCCC=CCCCCCCCC,O=C(CC)C(C)C1OC(C(C(=O)C(C=C(C)CCC)C)C)C(C)C(O)C1C,O=C1OCC(=C1C)CCCCCCCCCCCCCCC(OC(=O)C)C,O1CCC(CC=2C=CC=CC2)(CC[NH+](CC=3C=CC=CC3)C(C)C)CC1(C)C,O=C1OC(CCCCCCCCC#C)CC1CC(OC(C)C)COC(C)C
1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460
0.9723779394560457,0.9749502734378189,0.9752568712341614,0.9647667301871308,0.9673390641689043,0.9349806897106081,0.9230949665474276,0.9233424784977157,0.932070946729328,0.933024452309379,0.9744898454836695,0.9699135149862556,1.0,0.9784347842143627,0.980297660053029,0.9340584324524012,0.8344975801822845,0.956052052546628,0.8746017612476202,0.9350411789828622,0.8527032150414167,0.9491989225557987,0.8485923347334069,0.8758628378205477,0.7413175331587768,0.7574344372913562
1.0,0.977246029764988,0.972305524016783,0.9653637868930666,0.9545270093878736,0.9520405560229896,0.9187932670313104,0.8530674347434106,0.8254446272377759,0.7777837283926986,0.6879562149304538,0.5824243406180223,0.5824243406180223,0.5775918883027943,0.5749754608665886,0.5541526547757027,0.5422754502815572,0.5311900469118096,0.5178668160417327,0.4385747740746607,0.4385747740746607,0.3734387844482722
InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3,InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30),InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3
436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993
CNP0376716,CNP0258267,CNP0148010,CNP0233040,CNP0157904,CNP0290900,CNP0090060,CNP0211853,CNP0368310,CNP0433237,CNP0274610,CNP0119177,CNP0181151,CNP0002361,CNP0018700,CNP0387080,CNP0236991,CNP0218132,CNP0211967,CNP0227199,CNP0275692,CNP0245351
C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4
nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=CC(O)C(O)C1(O)CCCCCCCCCCCC=CCCCCCCCC,OCC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C,OCC(C)CCCC(C)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,OCC(C)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCCC2,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2C1)C(C)CCC(O)C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCCC(C)C,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCCC(C)C)C3(C)CCO,OCC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCCC(O)(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCC(O)C(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OCC(CCCC(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OC1CCC2(C)C(C1)C(O)CC3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC31,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(O)C3CCC4(C)C(CCC4C3(C)CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3(O)CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)CC(C)C)C4(C)CCC3C2(C)CC1O
1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889
0.5896324004171671,0.9922630201972549,0.9912601708178179,0.989572627643367,0.8972443969934065,1.0,0.8530687961186411,0.9277513285855294,0.8656217427301022,0.6271444627834883,0.984009215280658,0.9581559739664408,0.9581559739664408,0.9308840639386541,0.8739522703758221,0.8530456145333679,0.7962508430631084,0.7935351364555013,0.7902712059604416,0.7708462094025041,0.7708462094025041,0.8015019153417154
1.0,0.9551780331477404,0.9054979074284176,0.8569644344451138,0.8361180389287318,0.8003195432984752,0.7857854893084832,0.7591821290701543,0.7591821290701543,0.7451102967025119,0.6551500514534888,0.6310431619683068,0.5888240604411751,0.0
InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/p+1,InChI=1S/C33H46N4O5/c1-35-22-33(16-8-9-17-33)42-28-19-23(18-25(30(28)40)37-31(34)36-2)10-4-5-11-29(39)32(14-6-7-15-32)21-24-12-13-26(38)27(20-24)41-3/h5,11-13,18-20,35,38,40H,4,6-10,14-17,21-22H2,1-3H3,(H3,34,36,37),InChI=1S/C33H46N4O5/c1-22(2)28(36-32(41)42-33(4,5)6)31(40)37-18-16-26(17-19-37)29(38)35-27(20-24-10-8-7-9-11-24)30(39)34-21-25-14-12-23(3)13-15-25/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41),InChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1,InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C36H50O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-28-27-34(29-41-32(5)37)35(42-33(6)38)26-25-31(4)23-21-22-30(2)3/h8-9,11-12,14-15,17-18,22,25,29,35H,7,10,13,16,19-20,24,26-28H2,1-6H3,InChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3,InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-21-25-14-12-23(3)13-15-25)36-29(38)26-16-18-37(19-17-26)31(40)27(20-24-10-8-7-9-11-24)35-32(41)42-33(4,5)6/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C36H50O6/c1-9-22(2)31-26(17-13-14-23(3)32-24(4)21-39-34(5,6)41-32)27-19-29(40-30(37)18-25-15-11-10-12-16-25)35(7,38)20-28(27)33-36(31,8)42-33/h9-17,24,26-29,31-33,38H,18-21H2,1-8H3,InChI=1S/C36H50O6/c1-19(14-24(38)31-33(4,5)42-31)28-23-12-13-27-34(6)16-22(20-10-9-11-21(37)15-20)30(41)32(2,3)29(34)26(40)18-36(27,8)35(23,7)17-25(28)39/h9-11,15,19,22,24,26-27,29,31,37-38,40H,12-14,16-18H2,1-8H3,InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41),InChI=1S/C36H50O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3,InChI=1S/C35H47NO6/c1-20(37)42-23-10-13-34(2)22(17-23)6-7-24-25-8-9-27(35(25,3)14-11-26(24)34)29(38)18-28-31-21(12-15-36(28)4)16-30-32(33(31)39-5)41-19-40-30/h6,16,23-28H,7-15,17-19H2,1-5H3/p+1
578.35884805609,578.3468205720001,578.3468205720001,578.35994521591,578.3468205720001,578.36073932,578.36073932,578.3468205720001,578.3468205720001,578.36073932,578.36073932,578.3468205720001,578.36073932,578.34761467609
CNP0264221,CNP0091302,CNP0378083,CNP0006600,CNP0245651,CNP0433894,CNP0097859,CNP0111384,CNP0182950,CNP0073598,CNP0165173,CNP0379020,CNP0080698,CNP0062528
C34H48N3O5+,C33H46N4O5,C33H46N4O5,C34H48N3O5-,C33H46N4O5,C36H50O6,C36H50O6,C33H46N4O5,C33H46N4O5,C36H50O6,C36H50O6,C33H46N4O5,C36H50O6,C35H48NO6+
Phenols,Diarylheptanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(CC(=O)CCCCCCC)CCC1=CC(OC)=C(O)C(=C1)C(C2=CC=[NH+]C(N)=C2)C(CO)CC3=CC=C(N3)CC,O=C(C=CCCC1=CC(OC2(CNC)CCCC2)=C(O)C(=C1)NC(=N)NC)C3(CC4=CC=C(O)C(OC)=C4)CCCC3,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NCC2=CC=C(C=C2)C)CC=3C=CC=CC3)CC1)C(C)C,OC1=CC=C(C=C1OC(CO)CC(C=2C=CN=C(N)C2)CC=3N=C[CH-]C3)CCC(O)CC(O)C4CCCC(CC)CC4,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NC2=CC=C(C=C2)CC)C(C)C)CC1)CC=3C=CC=CC3,O=C(OC=C(CCOC(=O)CCCC=CCC=CCC=CCC=CCC)C(OC(=O)C)CC=C(C#CC=C(C)C)C)C,O=C1C=C2C3CC4(C)CCC#CC(O)C3(CC4)C(O)CC2(C)C5(C)CCC6C(C)(C7C=CCC6(C(O)CO)C(O)C7)C15,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NC(C=2C=CC=CC2)C)C(C)C)CC1)CC=3C=CC=CC3,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NCC2=CC=C(C=C2)C)C(C)C)CC1)CC=3C=CC=CC3,O=C(OC1CC2C(C=CC=C(C)C3OC(OCC3C)(C)C)C(C(=CC)C)C4(OC4C2CC1(O)C)C)CC=5C=CC=CC5,O=C1C(=C2CCC3C4(C)CC(C=5C=CC=C(O)C5)C(=O)C(C)(C)C4C(O)CC3(C)C2(C)C1)C(C)CC(O)C6OC6(C)C,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NC2=CC=C(C=C2)C)CC=3C=CC=CC3)CC1)CC(C)C,O=C1C=C2C3(C)CCC(O)C(C)(C)C3CCC24C5C(=O)C(O)(C)C(C6=C5C7(C)CCC(=O)C(C)(C)C7CC6)C4C1(O)C,O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)CC5C6=C(OC)C=7OCOC7C=C6CC[NH+]5C)CCC34)C2(C)CC1)C
967,967,967,967,967,967,967,967,967,967,967,967,967,967
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nan,nan,Benzene and substituted derivatives,nan,nan,Coumarans,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,Coumarins and derivatives,Coumarins and derivatives,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.24196158,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.24196158,354.240624188,354.240624188,354.240624188,354.2406241879999,354.240624188,354.2406241879999,354.240624188,354.240624188,354.240624188,354.240624188,354.2406241879999,354.2406241879999,354.240624188,354.2406241879999,354.2406241879999,354.240624188,354.240624188,354.240624188,354.2406241879999,354.2406241879999,354.2406241879999,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.24196158,354.24196158,354.240624188,354.240624188,354.240624188,354.24275568409,354.24275568409,354.24275568409,354.24275568409,354.2406241879999,354.24275568409,354.24275568409,354.237036704,354.240624188,354.240624188,354.240624188,354.2406241879999,354.240624188,354.240624188,354.2406241879999,354.240624188,354.2406241879999,354.240624188,354.240624188,354.240624188,354.240624188,354.240624188,354.24196158,354.240624188,354.24196158
CNP0105610,CNP0266222,CNP0147374,CNP0173575,CNP0284288,CNP0164776,CNP0175561,CNP0124147,CNP0345908,CNP0109165,CNP0383935,CNP0204264,CNP0436260,CNP0220563,CNP0256357,CNP0018503,CNP0302513,CNP0313621,CNP0255906,CNP0077723,CNP0274877,CNP0167574,CNP0140375,CNP0188144,CNP0260229,CNP0081824,CNP0115850,CNP0358417,CNP0212610,CNP0245889,CNP0017999,CNP0216809,CNP0122119,CNP0017567,CNP0360850,CNP0411548,CNP0073215,CNP0220007,CNP0284923,CNP0042618,CNP0018621,CNP0239882,CNP0186685,CNP0241540,CNP0327278,CNP0112848,CNP0083475,CNP0256562,CNP0250432,CNP0209090,CNP0015790,CNP0056880,CNP0285361,CNP0424568,CNP0071412,CNP0064914,CNP0309009,CNP0040014,CNP0044799,CNP0269732,CNP0031650,CNP0056442,CNP0144673,CNP0352252,CNP0291925,CNP0328354,CNP0075656,CNP0305088,CNP0147475,CNP0285891,CNP0119362,CNP0248421,CNP0270237,CNP0017768,CNP0197456,CNP0263284,CNP0372338,CNP0004931,CNP0414183,CNP0102497
C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C23H32NO2+,C23H32NO2+,C23H32NO2+,C23H32NO2+,C20H34O5,C23H32NO2+,C23H32NO2+,C21H32F2O2,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C21H30N4O
nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan
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InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3,InChI=1S/C24H37N3O4/c1-30-22-8-4-3-7-20(22)26-15-17-27(18-16-26)24(29)23-21(28)10-9-19(31-23)11-14-25-12-5-2-6-13-25/h3-4,7-8,19,21,23,28H,2,5-6,9-18H2,1H3/p+1,InChI=1S/C24H37N3O4/c1-29-19-10-6-5-9-18(19)26-11-13-27(14-12-26)22-23(28)21(20-16-30-24(22)31-20)25-15-17-7-3-2-4-8-17/h5-6,9-10,17,20-25,28H,2-4,7-8,11-16H2,1H3/p+1,InChI=1S/C26H40O5/c1-15(8-10-23(2,3)31)16-6-7-22(30)26-14-19(28)17-12-18(27)20(29)13-24(17,4)21(26)9-11-25(16,26)5/h12,15-16,18,20-21,27,29,31H,6-11,13-14H2,1-5H3,InChI=1S/C29H38NO2/c1-21(2)15-17-31-27-11-7-24(8-12-27)26-19-23(5)30(6)29(20-26)25-9-13-28(14-10-25)32-18-16-22(3)4/h7-14,19-22H,15-18H2,1-6H3/q+1,InChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30)/p+1,InChI=1S/C26H40O5/c1-7-8-11-22(16-27)12-9-10-18(3)25-20(5)23(26(30)31-25)15-17(2)13-14-24(29)19(4)21(6)28/h9-10,12-15,19-20,22-25,27,29H,7-8,11,16H2,1-6H3,InChI=1S/C26H40O5/c1-16(11-13-19(4)27)9-8-10-18(3)25-21(6)23(26(30)31-25)15-17(2)12-14-24(29)20(5)22(7)28/h8-10,12,14-16,19-21,23-25,27,29H,11,13H2,1-7H3,InChI=1S/C26H40O5/c1-16-17-8-9-19-24(4)11-7-12-25(5,22(28)29)18(24)10-13-26(19,14-17)21(16)31-20(27)15-23(2,3)30-6/h17-19,21H,1,7-15H2,2-6H3,(H,28,29),InChI=1S/C26H40O5/c1-2-6-20(27)16-22(29)17-21(28)10-8-19-9-11-24(30)25(15-19)31-23-7-5-14-26(18-23)12-3-4-13-26/h9,11,15,20,22-23,27,29-30H,2-8,10,12-14,16-18H2,1H3,InChI=1S/C26H40O5/c1-17-14-21(31-18(2)27)23-24(3,20-8-5-6-9-20)11-7-12-25(23,4)26(17,29)13-10-19-15-22(28)30-16-19/h15,17,20-21,23,29H,5-14,16H2,1-4H3,InChI=1S/C26H40O5/c1-15(2)12-20(27)29-23-17-13-21(28)30-24(31-23)18(17)14-26(6)11-9-19-22(26)16(3)8-7-10-25(19,4)5/h15,17-19,22-24H,3,7-14H2,1-2,4-6H3,InChI=1S/C26H40O5/c1-17-8-6-13-25(4,15-11-21-24(2,3)12-7-14-26(21,5)30)31-23(17)22(29)19-16-18(27)9-10-20(19)28/h8-10,16,21-23,27-30H,6-7,11-15H2,1-5H3,InChI=1S/C26H40O5/c1-14-20-15(28)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19(29)25(17,5)21(20)22(30)31-14/h14-19,27-29H,6-13H2,1-5H3,InChI=1S/C26H40O5/c1-20(10-7-11-21(2)13-9-15-23(4)19-27)12-8-14-22(3)16-17-31-26(29)24(5)18-25(28)30-6/h11-12,15-16,18,27H,7-10,13-14,17,19H2,1-6H3,InChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3,InChI=1S/C26H40O5/c1-21(20-28)7-3-2-4-8-23(19-24-12-15-25(29)16-13-24)10-5-9-22(11-6-18-27)14-17-26(30)31/h12-17,20-23,27,29H,2-11,18-19H2,1H3,(H,30,31),InChI=1S/C26H40O5/c1-9-17(3)23(28)30-21-15-18(4)24(5,13-12-16(2)14-22(27)29-8)19-10-11-20-26(7,31-20)25(19,21)6/h9,14,18-21H,10-13,15H2,1-8H3,InChI=1S/C26H40O5/c1-15(29)22-16(13-27)25(5)19(11-17(22)30)24(4)10-7-18-23(2,3)8-6-9-26(18,14-28)20(24)12-21(25)31/h13,16-20,22,28,30H,6-12,14H2,1-5H3,InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3,InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3,InChI=1S/C26H40O5/c1-16(27)30-15-26(5,29)23-9-8-21-20-7-6-18-14-19(31-17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)4/h6,19-23,29H,7-15H2,1-5H3,InChI=1S/C26H40O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,16,18-22,27-28,30H,8-14H2,1-5H3,InChI=1S/C26H40O5/c1-16(7-10-22(31-6)24(2,3)29)18-11-12-25(4)13-20-23(21(28)14-26(20,5)30)17(15-27)8-9-19(18)25/h7-8,10,15-16,18-20,22-23,29-30H,9,11-14H2,1-6H3,InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3,InChI=1S/C26H40O5/c1-15-20(29)21(30)31-26(15)13-12-24(4)17-6-7-18-22(2,16(17)8-11-25(24,26)5)10-9-19(28)23(18,3)14-27/h15,18-20,27-29H,6-14H2,1-5H3,InChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30),InChI=1S/C26H40O5/c1-21(14-10-7-5-6-8-11-15-23-16-12-9-13-17-23)18-25(3)19-22(2)26(28,31-30-25)20-24(27)29-4/h9,11-13,15-17,21-22,28H,5-8,10,14,18-20H2,1-4H3,InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3,InChI=1S/C26H40O5/c1-21(2)28-14-23(5)18-8-7-16-20(27)17-13-25(16,24(18,6)10-9-19(23)30-21)11-12-26(17)15-29-22(3,4)31-26/h7,17-20,27H,8-15H2,1-6H3,InChI=1S/C26H40O5/c1-14-11-21-20-8-7-18-12-19(30-16(3)28)9-10-25(18,5)24(20)22(31-17(4)29)13-26(21,6)23(14)15(2)27/h14,18-24H,7-13H2,1-6H3,InChI=1S/C26H40O5/c1-7-23(28)30-21-10-9-15(3)20(27)13-18-14-22(31-24(29)8-2)26(6)12-11-19(17(21)5)25(26)16(18)4/h9,17-22,25,27H,4,7-8,10-14H2,1-3,5-6H3,InChI=1S/C26H40O5/c1-16(27)30-15-20(29)13-18-6-8-23-22-7-5-19-14-21(31-17(2)28)9-11-25(19,3)24(22)10-12-26(18,23)4/h18-19,21-24H,5-15H2,1-4H3,InChI=1S/C26H40O5/c1-16(9-10-22(29-7)30-8)23-18(28)15-20-25(5)14-12-21(31-17(2)27)24(3,4)19(25)11-13-26(20,23)6/h9-10,19-22H,11-15H2,1-8H3,InChI=1S/C26H40O5/c1-22(2)10-6-11-26(14-27)16(22)9-12-23(3)17-8-7-15-20(21(29)31-25(15,5)30)24(17,4)19(28)13-18(23)26/h16-19,27-28,30H,6-14H2,1-5H3,InChI=1S/C26H40O5/c1-14(28)20-15(29)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19-25(17,5)21(20)22(30)31-19/h15-21,27,29H,6-13H2,1-5H3,InChI=1S/C26H40O5/c1-23(14-27)8-4-9-25(3)18(23)7-10-24(2)16-11-20(28)26-13-22(29)30-21(26)12-17(31-26)15(16)5-6-19(24)25/h15-21,27-28H,4-14H2,1-3H3,InChI=1S/C27H36N4O/c1-29(2)25-9-7-21(8-10-25)27(32)28-16-26-15-22-12-14-31(26)19-24(22)18-30-13-11-20-5-3-4-6-23(20)17-30/h3-10,22,24,26H,11-19H2,1-2H3,(H,28,32),InChI=1S/C26H40O5/c1-4-15-6-8-19-18-7-5-16-13-17(31-24-23(29)22(28)21(27)14-30-24)9-11-26(16,3)20(18)10-12-25(15,19)2/h4-5,15,17-24,27-29H,1,6-14H2,2-3H3,InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1,InChI=1S/C26H40O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,14-15,17-22,27-29H,5,7-13H2,1-4H3
432.28757438,432.28568311609,432.28568311609,432.28757438,432.28970587609,432.27915825609,432.2875743799999,432.2875743799999,432.28757438,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.2875743799999,432.2875743799999,432.28757438,432.28757438,432.28757438,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.2875743799999,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.288911772,432.2875743799999,432.28970587609,432.2875743799999
CNP0191967,CNP0307640,CNP0352630,CNP0079187,CNP0223074,CNP0042575,CNP0187795,CNP0217352,CNP0010422,CNP0420897,CNP0095709,CNP0430126,CNP0428688,CNP0433160,CNP0300483,CNP0018523,CNP0099835,CNP0144291,CNP0427442,CNP0134986,CNP0166670,CNP0346101,CNP0159738,CNP0242299,CNP0355791,CNP0203746,CNP0216139,CNP0217486,CNP0074559,CNP0140779,CNP0154080,CNP0250230,CNP0366093,CNP0433609,CNP0380832,CNP0298710,CNP0428807,CNP0011203,CNP0219660,CNP0369858,CNP0435911
C26H40O5,C24H38N3O4+,C24H38N3O4+,C26H40O5,C29H38NO2+,C23H38N5OS+,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C27H36N4O,C26H40O5,C29H38NO2+,C26H40O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan
O=C(OC1C2=CC(=O)C3(OC3C2(C)C(C)CC1)C(=C)CO)C(C)CC(C)CC(C)CC,O=C(N1CCN(C=2C=CC=CC2OC)CC1)C3OC(CCC3O)CC[NH+]4CCCCC4,OC1C(N2CCN(C=3C=CC=CC3OC)CC2)C4OCC(O4)C1[NH2+]CC5CCCCC5,O=C1C2=CC(O)C(O)CC2(C)C3CCC4(C)C(CCC(=O)C34C1)C(C)CCC(O)(C)C,O(C=1C=CC(=CC1)C2=CC(C=3C=CC(OCCC(C)C)=CC3)=[N+](C(=C2)C)C)CCC(C)C,S=C(NCCN1CCOCC1)NCC2CC3CC[NH+]2CC3CN(C=4C=CC=CC4)C,O=C1OC(C(=CC=CC(CO)CCCC)C)C(C)C1C=C(C=CC(O)C(C(=O)C)C)C,O=C1OC(C(=CC=CC(C)CCC(O)C)C)C(C)C1C=C(C=CC(O)C(C(=O)C)C)C,O=C(OC1C(=C)C2CCC3C4(C)CCCC(C(=O)O)(C)C4CCC13C2)CC(OC)(C)C,O=C(CCC1=CC=C(O)C(OC2CCCC3(CCCC3)C2)=C1)CC(O)CC(O)CCC,O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(CCCC32C)C4CCCC4,O=C(OC1OC2OC(=O)CC1C2CC3(C)CCC4C3C(=C)CCCC4(C)C)CC(C)C,OC1=CC=C(O)C(=C1)C(O)C2OC(C)(CCC=C2C)CCC3C(O)(C)CCCC3(C)C,O=C1OC(C2=C1C3(C)C(O)CC4C(C)(CCC5C(C)(C)CCCC54CO)C3CC2O)C,O=C(OC)C=C(C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CO)C,O=C(OC1C(=C)CC2OC(C3C2C(=C)CCC3C(C)C)C(OC(=O)CCC)(C)CC1)C,O=CC(C)CCCCCC(CC1=CC=C(O)C=C1)CCCC(C=CC(=O)O)CCCO,O=C(OC)C=C(C)CCC1(C)C(C)CC(OC(=O)C(=CC)C)C2(C)C1CCC3OC32C,O=CC1C(C(=O)C)C(O)CC2C1(C(=O)CC3C2(C)CCC4C(C)(C)CCCC43CO)C,O=C1OC(OC)(C=CC2(OC3(C)CCC4C(C)(C)C(O)CCC4(C)C3CC2)C)C(=C1)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCCCC3=CC=C(O)C=C3,O=C(OCC(O)(C)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C)C,O=C(OC1CC2C(CC=C3CC(O)CCC32C)C4(O)CCC(C(O)C)C14C)C(=CC)C,O=CC1=CCC2C(CCC2(C)CC3C1C(=O)CC3(O)C)C(C=CC(OC)C(O)(C)C)C,O=C(OC1C=CC(C)(CC=CC(OC)(C)C)CC=C(CO)CCC2OC12C)C=C(C)C,O=C1OC2(CCC3(C4=C(CCC32C)C5(C)CCC(O)C(C)(CO)C5CC4)C)C(C)C1O,O=C(OCC1(C(=O)O)CCCC2(C)C1CCC34CC(CC(=O)C(C)C)C(CCC32)C4)C,O=C(OC)CC1(O)OOC(C)(CC(C)CCCCCCC=CC=2C=CC=CC2)CC1C,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2,OC1C2=CCC3C4(C)COC(OC4CCC3(C)C25CCC6(OC(OC6)(C)C)C1C5)(C)C,O=C(OC1CCC2(C)C(CCC3C4CC(C)C(C(=O)C)C4(C)CC(OC(=O)C)C32)C1)C,O=C(OC1CC=C(C)C(O)CC2C(=C)C3C(CCC3(C)C(OC(=O)CC)C2)C1C)CC,O=C(OCC(=O)CC1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C)C,O=C(OC1CCC2(C)C3CC(=O)C(=C(C=CC(OC)OC)C)C3(C)CCC2C1(C)C)C,O=C1OC(O)(C2=C1C3(C)C(O)CC4C(C)(CCC5C(C)(C)CCCC54CO)C3CC2)C,O=C1OC2CC3C(C)(CCC4C(C)(C)CCCC43CO)C5CC(O)C(C(=O)C)C1C25C,O=C1OC2CC3OC2(C1)C(O)CC4C3CCC5C4(C)CCC6C(C)(CO)CCCC65C,O=C(NCC1N2CCC(C1)C(CN3CC=4C=CC=CC4CC3)C2)C5=CC=C(C=C5)N(C)C,OC1COC(OC2CC3=CCC4C(CCC5(C)C(C=C)CCC45)C3(C)CC2)C(O)C1O,C(#CC1(OC2C=3C=CC=CC3OC(C)(C)C2CC1)C)C[N+](C)(CC=4C=CC=CC4)C(C)C,OC1CC(O)C2(C)C3CCC4(C(=CCC4C5COCC5)C3(C)C(O)C6OCC1(C)C62)C
1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257
1.0,0.8657388098108602,0.7667273120898325,0.773657169018564,0.7177068037577309,0.7180449297060937,0.7251374388286514,0.7251374388286514,0.7323887317259952,0.7123442372215165,0.7057304959885277,0.6799063637974507,0.6215647315142747,0.549371459580747,0.5418737013026519,0.5561592259810069,0.5497467922071746,0.5517909880430606,0.6236575398308541,0.5506192526619437,0.5418193095066286,0.5587956085393291,0.5506529284349939,0.5562818846729505,0.5445252244166685,0.5495730141910148,0.5722774449663383,0.540814988959579,0.5434931610133399,0.5472033286020807,0.5762181670961829,0.5509529387559615,0.5780759442504577,0.5491539589631121,0.542868003314953,0.5649961385690876,0.5515947575647143,0.501049485767857,0.5250520331542808,0.5043658529252185,0.5289829387047187
1.0,0.8357894855290047,0.830829695036902,0.7303074973772131,0.6455889471820407,0.4831346388206666,0.3875211925737811
InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3,InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h21H,4-20H2,1-3H3,InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3,InChI=1S/C24H44O4/c1-18(2)11-8-12-19(3)13-9-14-20(4)15-10-16-21(5)24(28-23(7)26)17-27-22(6)25/h18-20,24H,5,8-17H2,1-4,6-7H3,InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)28-21-20-24(27)18-16-22(25)17-19-24/h27H,2-21H2,1H3,InChI=1S/C25H38N4/c1-27-16-9-18-29(23-25-12-6-3-7-13-25)21-20-28(17-8-14-26-15-19-27)22-24-10-4-2-5-11-24/h2-7,10-13,26H,8-9,14-23H2,1H3/p+2,InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3
396.323959888,396.323959888,396.32395988799993,396.323959888,396.323959888,396.32420012018,396.323959888
CNP0193009,CNP0079571,CNP0167308,CNP0368370,CNP0237183,CNP0389012,CNP0218807
C24H44O4,C24H44O4,C24H44O4,C24H44O4,C24H44O4,C25H40N4+2,C24H44O4
nan,nan,nan,nan,nan,nan,nan
O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCCCCCCCC,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCCCCCCC,O=C(OC)C(=CCCCCCCCCCCCCCCCCC)C(O)C(=O)C,O=C(OCC(OC(=O)C)C(=C)CCCC(C)CCCC(C)CCCC(C)C)C,O=C(OCCC1(O)CCC(=O)CC1)CCCCCCCCCCCCCCC,C=1C=CC(=CC1)CN2CCC[NH2+]CCN(C)CCC[NH+](CC=3C=CC=CC3)CC2,OC(CC=C(C)CCCC(O)(C)CC(O)C(O)CC)C1C(C=CCC1(C)C)C
1609,1609,1609,1609,1609,1609,1609
0.797141812748006,0.7508151610261374,1.0,0.661099374105884,0.6662116187393661,0.41545491550997105,0.6249469802998577
1.0,1.0,0.8105520116801358,0.8086753264580666,0.7387711810942669,0.7169123366925516,0.7007836682868757,0.6766081663222886,0.6458534985387138,0.6351243563868013,0.6074524308138314,0.6069002839935769,0.6045027170068983,0.5982277940372036
InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30),InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30),InChI=1S/C29H46NO3/c1-21-11-14-26-28(3,16-9-17-29(26,4)27(31)32-6)24(21)13-12-23-15-19-33-25(23)20-30(5)18-8-7-10-22(30)2/h15,19,22,24,26H,1,7-14,16-18,20H2,2-6H3/q+1,InChI=1S/C28H44N2O3/c1-18(26(33)29-17-20-10-8-7-9-11-20)21-12-14-28(6)15-13-22(19(2)24(28)25(21)32)30-23(31)16-27(3,4)5/h7-11,18-19,21-22,24-25,32H,12-17H2,1-6H3,(H,29,33)(H,30,31),InChI=1S/C26H48O6/c1-2-3-4-5-6-7-8-9-10-13-21(27)14-11-15-22(28)18-23(29)19-24(30)20-25-16-12-17-26(31)32-25/h12,17,21-25,27-30H,2-11,13-16,18-20H2,1H3,InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/p+1,InChI=1S/C26H48O6/c1-6-16(2)8-10-18-17(9-11-20-25(3,4)12-7-13-26(18,20)5)15-31-24-22(30)21(29)23(32-24)19(28)14-27/h16-24,27-30H,6-15H2,1-5H3,InChI=1S/C29H45NO3/c1-16-5-8-27-17(2)20-6-7-21-22(24(20)15-30(27)14-16)12-25-23(21)13-28(32)26-11-19(33-18(3)31)9-10-29(25,26)4/h16-17,19-27H,5-15H2,1-4H3/p+1,InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-28(5)20-10-12-27(4)18(17(3)30(6)7)8-9-19(27)25(20)23(31)15-21(28)26(22)33/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32),InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32),InChI=1S/C29H45NO3/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28/h6,21-24H,5,7-19H2,1-4H3/p+1,InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3,InChI=1S/C28H44N2O3/c1-3-4-7-13-25(31)18-16-23-17-19-27(32)26(23)14-8-5-6-9-15-28(33)30(2)22-20-24-12-10-11-21-29-24/h10-12,16,18,21,23,25-26,31H,3-9,13-15,17,19-20,22H2,1-2H3,InChI=1S/C27H44N4O2/c1-25(2)17-23(30-21-8-14-31(4)15-9-21)27(12-11-26(3,33)16-22(25)27)10-7-24(32)29-19-20-6-5-13-28-18-20/h5-6,13,18,21-23,30,33H,7-12,14-17,19H2,1-4H3,(H,29,32)
456.3450892559999,456.3450892559999,456.34722075209,456.335193268,456.345089256,456.34722075209,456.345089256,456.34722075209,456.335193268,456.335193268,456.34722075209,456.339216028,456.335193268,456.346426648
CNP0083110,CNP0112628,CNP0221108,CNP0062123,CNP0158746,CNP0037493,CNP0412063,CNP0065848,CNP0418641,CNP0168461,CNP0055942,CNP0198762,CNP0366624,CNP0180092
C26H48O6,C26H48O6,C29H46NO3+,C28H44N2O3,C26H48O6,C29H46NO3+,C26H48O6,C29H46NO3+,C28H44N2O3,C28H44N2O3,C29H46NO3+,C33H44O,C28H44N2O3,C27H44N4O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan
O=C(O)C=CCCCCCCCCCCCCCCCCCOC1OC(C)C(O)CC1O,O=C(O)C=CCCCCCCCCCCCCCCCC(OC1OC(C)C(O)CC1O)C,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3C[N+]4(C)CCCCC4C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3C=CC=CC3)C)CC(C)(C)C,O=C1OC(CC=C1)CC(O)CC(O)CC(O)CCCC(O)CCCCCCCCCCC,O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC6(CCC(C)C[NH2+]6)C(C)C54)C2(C)CC1)C,OCC(O)C1OC(OCC2CCC3C(C)(C)CCCC3(C)C2CCC(C)CC)C(O)C1O,O=C(OC1CCC2(C)C(C(=O)CC3C4CCC5C(C)C6CCC(C)C[NH+]6CC5C4CC32)C1)C,O=C(C=C(C)C)NC1=CCC2(C)C(C1=O)CC(O)C3C4CCC(C(N(C)C)C)C4(C)CCC32,O=C(C=C(C)C)NC1=CCC2(C)C(C1=O)CCC3C2CCC4(C)C3CC(O)C4C(N(C)C)C,O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCC(C)(C)C5,O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C,O=C(N(C)CCC1=NC=CC=C1)CCCCCCC2C(=O)CCC2C=CC(O)CCCCC,O=C(NCC=1C=NC=CC1)CCC23CCC(O)(C)CC3C(C)(C)CC2NC4CCN(C)CC4
1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399
0.8913643451715212,0.8913643451715212,0.7560851717002195,0.761393132480761,0.8329204078079315,0.9062200886458768,0.7213847186019242,0.8484936616916765,0.9291242877996256,0.9257848364012852,1.0,0.6525303292709331,0.6826828334760625,0.6506763748220769
1.0,0.6835789364907972,0.6788137115002837,0.6637438706300502,0.6625313220032105,0.6452166091539194,0.6369757420046885,0.6106997465712707,0.6036664159702252,0.5951717854040824,0.5866857277671501,0.5844376981092251,0.5834367724793492,0.5826540580584644,0.5810555235790751,0.5687900762362678,0.5603393384284796,0.5435646359715791,0.5398924797848645,0.5397377330899515,0.5397377330899515,0.539340068930823,0.5366702766243642,0.5363809896071626,0.536249422202997,0.5343883912360923,0.5305417671264617,0.527321120576782,0.527321120576782,0.527321120576782,0.527321120576782,0.527321120576782,0.5072483677986254,0.5072483677986254,0.5072483677986254,0.4575207569184363,0.4302615888546678,0.4302615888546678,0.4302615888546678,0.4258771907655968,0.4258771907655968,0.4192132323754343,0.4145502154606519,0.4098739569658734,0.4097605339788581,0.3998198262209301,0.358725763717092
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(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31),InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3,InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3,InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3,InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3
434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.336924584,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993
CNP0228904,CNP0248023,CNP0370768,CNP0260359,CNP0082935,CNP0318063,CNP0316400,CNP0328982,CNP0228519,CNP0026951,CNP0255511,CNP0160955,CNP0220153,CNP0212075,CNP0219502,CNP0429360,CNP0272302,CNP0135293,CNP0079994,CNP0108317,CNP0301708,CNP0239271,CNP0167351,CNP0390350,CNP0160485,CNP0242030,CNP0118807,CNP0017691,CNP0138241,CNP0144174,CNP0290115,CNP0418038,CNP0180736,CNP0431650,CNP0435076,CNP0157991,CNP0128325,CNP0428039,CNP0431513,CNP0018642,CNP0018643,CNP0428185,CNP0126455,CNP0075095,CNP0290442,CNP0103561,CNP0105362
C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4
nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Benzofurans,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives
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7(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3,InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27),InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3,InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3,InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3,InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3,InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3
434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.336924584,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.33960995199993,434.339609952
CNP0228904,CNP0260359,CNP0428039,CNP0157991,CNP0370768,CNP0135293,CNP0180736,CNP0431513,CNP0255511,CNP0212075,CNP0105362,CNP0290115,CNP0160955,CNP0418038,CNP0428185,CNP0017691,CNP0138241,CNP0318063,CNP0018642,CNP0018643,CNP0272302,CNP0167351,CNP0079994,CNP0075095,CNP0026951,CNP0328982,CNP0316400,CNP0128325,CNP0431650,CNP0248023,CNP0219502,CNP0220153,CNP0144174,CNP0242030,CNP0103561,CNP0429360,CNP0435076,CNP0126455,CNP0390350,CNP0082935,CNP0108317,CNP0301708,CNP0239271,CNP0290442,CNP0160485,CNP0228519,CNP0118807
C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4
nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan
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424.282489,424.282489,424.283826392,424.282489,424.282489,424.282489,424.282489,424.283826392,424.283826392,424.282489,424.283826392,424.283826392,424.282489,424.282489,424.282489,424.282489,424.283826392,424.282489,424.283826392,424.282489,424.282489,424.28462049608993,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.28462049609,424.283826392,424.282489,424.282489,424.282489,424.283826392,424.282489,424.283826392,424.283826392,424.282489,424.276615772,424.282489
CNP0277091,CNP0259741,CNP0015586,CNP0331587,CNP0194639,CNP0365314,CNP0158669,CNP0040511,CNP0015460,CNP0081579,CNP0420840,CNP0010772,CNP0136409,CNP0157538,CNP0308407,CNP0377866,CNP0004109,CNP0217299,CNP0238865,CNP0127106,CNP0152476,CNP0058556,CNP0340863,CNP0079264,CNP0268622,CNP0413162,CNP0066782,CNP0164508,CNP0099608,CNP0216165,CNP0194238,CNP0060376,CNP0013367,CNP0232095,CNP0335256,CNP0310289,CNP0394155,CNP0429006,CNP0013347,CNP0015789,CNP0001614,CNP0428751,CNP0220366
C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C25H36N4O2,C24H40O6,C24H40O6,C27H38NO3+,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C27H38NO3+,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C31H36O,C24H40O6
nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(C=1C(O)=CC(O)=CC1O)CCCCCCCCCCC(O)CC(O)CCCC,O=C(OC1C=CC(=O)C1(O)C(OC(=O)C)CCCCCCCCCCCCCC)C,N#CC1=CC=C(C=C1)C(=O)NCC2C=C(C)C(CC(=O)NCCN(C)C)CC2C(C)C,O=C(OC1C=CC(OC(=O)C)C1(O)C(=O)CCCCCCCCCCCCCC)C,O=C(OCC=C1COC(C)(CCCC(C)C(O)CC=C(C)C)C(OC(=O)C)CC1)C,O=C(O)CCC(=O)OCC1C(O)CC2(C(=CCCC2C1(C)CCC(C)CCO)C)C,O=C(O)CCC(=O)OC1CC2(C(=CCCC2C(C)(CCC(C)CCO)C1CO)C)C,N#CC1=CC=C(C=C1)CNC(=O)CC2C(=CC(CNC(=O)NC(C)C)C(C2)C(C)C)C,O=C(NCCNCC1C=C(C)C(CC2=NN=C(O2)C=3C=CC(=CC3)C)CC1C(C)C)C,O=C(OC1C(OC)=CC(O)C=C1CC(OC(=O)C)CCCCCCCCCCC)C,O=C(NCC1C=C(C)C(CC2=NC=3C=CC=CC3N2C)CC1C(C)C)N4CCOCC4,O=C(NCCN1CCOCC1)C2NC(C=3C=CC=C4C3C(=CN4CC=C)C2)CC(C)C,O(CCCCCC)CC1OC2OC3(OC2C4OC5(OC14)CCCCC5)CCCCC3,O=C1OC(CC)CC2OC(CC2)C(C(=O)OC(CC)C(CC)C3OC(CC3)C1C)C,O=C(OC1(C)CCC(O)C(O)(C)CC2OC1C3C2C(=C)C(O)CC3C(C)C)CCC,O=C(OCC(OC(=O)C)C1(OC2(C)CCC3C(C)(C)CCCC3(C)C2C(O)C1)C)C,O=C(N1CCC(NC2CC(CC3=NOC(=C3)CN(C=4C=CC=CC4)C)C2(C)C)CC1)C,O=C(OC1(C)CCC(O)C(O)(C)CC2OC1C3C2C(=C)CC(O)C3C(C)C)CCC,O=C1C=2C=CC=CC2N=CN1CCCCCC(=O)N(C)CC3CCCN4CCCCC43,O=C(O)C(C)C1OOC(C)(CCC=C(C)CCC(=O)C(C)(C)CCCC(=O)C)CC1,O=C(O)CC1OC(C(=CC=CC(C)CC2(OC2C(C)C(O)C(O)C)C)C)C(C)CC1,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+]4CCC(O)(CC=5C=CC=CC5)CC4,O=C(OC1(C)CCC(O)C(O)(C)C(O)C2OC1C3C2C(=C)CCC3C(C)C)CCC,O=C(OC1CCC2(C)C(CCC(C)C32OC4(CC3)CC(OC)OC4OC)C1(C)C)C,O=CCC(C)CCC1C(O)(C)CCC2C(C)(COC(=O)CCC(=O)O)CCCC12C,O=C(OC)CC(O)CC(O)CCC1C(C=CC2CCCC(OC(=O)C(C)CC)C21)C,O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)C(O)CC4(C)C3CC(O)C12C,O=C(O)CCC(C)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CC(O)C12C,O=C(O)CCC(O)C(O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,O=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CC(O)C12C,O=C(OC1CC(C)C2(OC3(CC2)CC(OC)OC3OC)C4(C)CCCC(C)(C)C14)C,O=C1OC2CC3(C(=CC2C1C[NH+]4CCC(O)(CC=5C=CC=CC5)CC4)C(C)CCC3)C,O=C(N(C)CC=1C=CC=CC1)CC2CCNCC2CC3=NOC(=C3)CN4CCCCC4,O=C(OCCC(COC(=O)C)CCC1(C)C(C)C(O)CC2(C(=CCCC21)CO)C)C,O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CC(O)C4(C)C3CC(O)C12C,O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(CO)C3CC(O)C12C,O=C(NCC1C=C(C)C(CC2=NC=3C=CC(=CC3N2)C)CC1C(C)C)N4CCOCC4,O=C(O)CC1(OOC(C)(CCCCCCC2C(CC)C3C(=CC(O)C(O)C32)C)C1)C,O=C(NC1CCCCC1)CC2CCNCC2CC3=NOC(=C3)CN(C=4C=CC=CC4)C,OCC1CCN(CC1)CC2C=C(C)C(CC3=NN=C(O3)C=4C=CN=CC4)CC2C(C)C,O=C(O)CCCC(O)C1CCC2C3C(O)CC4CC(O)CC(O)C4(C)C3CCC12C,C#CC=CCCCC#CCCCC#CCCCC#CC#CCCCCCC=CC(O)C#C,O=C(O)CC(O)C(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289,1289
0.665132931130675,0.8835361854169107,0.427816803183727,0.7450729750816051,0.7403655398379043,1.0,0.9661107167649349,0.37273463956487485,0.35691183385450614,0.581676984250908,0.2826095320174365,0.2670321752137077,0.3224082175262764,0.6136386459196684,0.5967083943151874,0.4588002674623635,0.24928407143097445,0.5907269797991613,0.24525220808916942,0.36202195336694193,0.5852703350818262,0.3287715608536056,0.5292324273368226,0.37882354626169246,0.6400386056630604,0.9212028785203349,0.3380245844691306,0.33271572845699854,0.3309600262122041,0.3318005219745749,0.36448278511953475,0.3305961795200218,0.20456762572810724,0.8386621848360836,0.32285529690820003,0.324439434246639,0.20096622745525206,0.317588834193895,0.1655863027656007,0.16902376585389048,0.28621372510855975,0.1889915480790894,0.275753154902009
1.0,0.6524247797195623,0.5915313439867114,0.5735662901535474,0.5334159701370735,0.2907134649553239,0.2760469666447122,0.2014718676491719,0.1603730404434464,0.1341338796342172,0.0857557716743212,0.0857557716743212,0.0662140720820462,0.0
InChI=1S/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3/p+1,InChI=1S/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1,InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1,InChI=1S/C15H24N2O5/c16-12(18)8-20-11-7-22-13-10(6-21-14(11)13)17-15(19)9-4-2-1-3-5-9/h9-11,13-14H,1-8H2,(H2,16,18)(H,17,19),InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1,InChI=1S/C19H21NO3/c1-20-12-13-22-17(14-20)23-19(21)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1,InChI=1S/C19H24N2S/c1-2-9-18(10-3-1)22-15-7-14-21-13-5-4-11-19(21)17-8-6-12-20-16-17/h1-3,6,8-10,12,16,19H,4-5,7,11,13-15H2,InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3,InChI=1S/C15H24N2O5/c1-2-3-4-5-9-17(16-13(19)11-18)14(20)7-6-12-8-10-22-15(12)21/h8,18H,2-7,9-11H2,1H3,(H,16,19),InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2,InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2,InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2,InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3,InChI=1S/C15H24N2O5/c18-12(17-5-1-2-6-17)7-10-13(19)14(20)11(22-10)8-16-15(21)9-3-4-9/h9-11,13-14,19-20H,1-8H2,(H,16,21)
312.16663060409,312.15941998409,312.15941998409,312.168521868,312.15941998409,312.15941998409,312.166019768,312.166019768,312.168521868,312.166019768,312.16264864,312.16264864,312.16264864,312.168521868
CNP0034856,CNP0057412,CNP0420172,CNP0125634,CNP0061565,CNP0093737,CNP0408652,CNP0340366,CNP0118281,CNP0371331,CNP0029284,CNP0123364,CNP0245045,CNP0028072
C13H22N5O4+,C19H22NO3+,C19H22NO3+,C15H24N2O5,C19H22NO3+,C19H22NO3+,C19H24N2S,C19H24N2S,C15H24N2O5,C19H24N2S,C22H20N2,C22H20N2,C22H20N2,C15H24N2O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1CC[NH+](C)C)C,OC1=CC=C(C=C1)C2OC=3C(OC)=CC=C4C3C2[N+](C)(C)CC4,OC1=CC=C2C(=C1O)C=3C(OC)=CC=C4C3C(C2)[N+](C)(C)CC4,O=C(N)COC1COC2C1OCC2NC(=O)C3CCCCC3,O(C1=CC=C(C=C1)C[N+]2(C)CC3=CC=4OCOC4C=C3CC2)C,O=C(OC1OCC[NH+](C)C1)C(C=2C=CC=CC2)C=3C=CC=CC3,N=1C=CC=C(C1)C2N(CCCSC=3C=CC=CC3)CCCC2,S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(CC)CC)C,O=C1OCC=C1CCC(=O)N(NC(=O)CO)CCCCCC,N1=CC=CC2=CC=CC(SCC3CCCN4CCCCC43)=C12,NC=1C=C(N)C(C=CC=2C=CC=CC2)=CC1C=CC=3C=CC=CC3,NC=1C=C2NC(C=3C=CC=CC3)CC2=CC1C=CC=4C=CC=CC4,N=1C=2C=CC=CC2NC(C=3C=CC=CC3)(C)CC1C=4C=CC=CC4,O=C(N1CCCC1)CC2OC(CNC(=O)C3CC3)C(O)C2O
1263,1263,1263,1263,1263,1263,1263,1263,1263,1263,1263,1263,1263,1263
1.0,0.7918637952783679,0.7465297534773879,0.7192521451540637,0.7171571684118625,0.5483759253327083,0.5308239801282184,0.4846449737038456,0.45552135579861713,0.4292683028400443,0.4027016314812279,0.4091922869720146,0.39632458918504987,0.3480950725836063
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CNP0086589,CNP0086590,CNP0231255,CNP0326915,CNP0435541,CNP0214150,CNP0223027,CNP0264573,CNP0350213,CNP0104008,CNP0113330,CNP0113490,CNP0122904,CNP0138652,CNP0150173,CNP0206287,CNP0220986,CNP0242532,CNP0243308,CNP0253891,CNP0258453,CNP0274110,CNP0275079,CNP0135540,CNP0140749,CNP0147756,CNP0258071,CNP0432544,CNP0436048,CNP0098431,CNP0160815,CNP0166822,CNP0211287,CNP0426762,CNP0248933,CNP0358415,CNP0419005,CNP0191975,CNP0061354,CNP0115027,CNP0250874,CNP0228658,CNP0431107,CNP0193827,CNP0071415,CNP0079260,CNP0118669,CNP0296140,CNP0429822,CNP0433623,CNP0290922,CNP0053450,CNP0389889,CNP0127085,CNP0257375,CNP0006156,CNP0228064,CNP0255074,CNP0005662,CNP0012490,CNP0013883,CNP0016505,CNP0025920,CNP0074946,CNP0099893,CNP0101009,CNP0102654,CNP0111838,CNP0129924,CNP0134271,CNP0138086,CNP0144277,CNP0144350,CNP0144530,CNP0147122,CNP0148094,CNP0149088,CNP0155554,CNP0159160,CNP0161122,CNP0175783,CNP0176746,CNP0184495,CNP0186723,CNP0192548,CNP0195864,CNP0196658,CNP0207428,CNP0209637,CNP0210448,CNP0217824,CNP0225679,CNP0225860,CNP0230002,CNP0233305,CNP0235714,CNP0238312,CNP0239744,CNP0240085,CNP0241633,CNP0241651,CNP0246889,CNP0247087,CNP0248327,CNP0260933,CNP0266200,CNP0266269,CNP0267032,CNP0271012,CNP0271414,CNP0272696,CNP0272928,CNP0281409,CNP0289793,CNP0296478,CNP0298008,CNP0303143,CNP0305166,CNP0306804,CNP0310647,CNP0315660,CNP0316060,CNP0318655,CNP0321619,CNP0324532,CNP0329512,CNP0342065,CNP0358962,CNP0362340,CNP0379263,CNP0398639,CNP0406048,CNP0424028,CNP0430115
C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H28F2O3,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C19H30N2O3S,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C19H30N2O3S,C20H30O6,C20H30O6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,Phenols,nan,nan,nan,nan,Heteroaromatic compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls
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382.1991533,382.19262844,382.1991533,382.1991533,382.19262844,382.19262844,382.1991533,382.1991533,382.1991533,382.1991533,382.1991532999999,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.200490692,382.1991532999999,382.19835919591,382.1991533,382.1991533,382.1991532999999,382.19262844,382.1991533,382.200490692,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991532999999,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991533,382.1991532999999,382.1991532999999,382.1991533,382.1991533,382.200490692,382.2004906920001,382.1991533,382.200490692,382.20128479609,382.2023819559099,382.1991532999999,382.1991533,382.19262844,382.1991533,382.200490692,382.200490692,382.200490692,382.200490692,382.197028656,382.1964679320001,382.1991532999999,382.1991533,382.200490692,382.20128479609,382.200490692,382.200490692,382.20128479609,382.200490692,382.193280072,382.1991533,382.1966512,382.193280072,382.1991532999999
CNP0321985,CNP0016176,CNP0272500,CNP0404657,CNP0229109,CNP0005968,CNP0240128,CNP0339940,CNP0241128,CNP0295022,CNP0306794,CNP0103200,CNP0243482,CNP0285635,CNP0287447,CNP0236123,CNP0157813,CNP0125232,CNP0160291,CNP0216385,CNP0286995,CNP0370611,CNP0229627,CNP0393673,CNP0006049,CNP0311785,CNP0394506,CNP0125912,CNP0206516,CNP0308400,CNP0144452,CNP0426316,CNP0252993,CNP0005286,CNP0138646,CNP0279861,CNP0262224,CNP0190027,CNP0383233,CNP0092432,CNP0345852,CNP0411123,CNP0156882,CNP0256670,CNP0337420,CNP0016342,CNP0185204,CNP0388832,CNP0059731,CNP0008774,CNP0284492,CNP0097299,CNP0234297,CNP0212199,CNP0051843,CNP0371403,CNP0371833,CNP0411473,CNP0289534,CNP0347777,CNP0230122,CNP0235502,CNP0370394,CNP0213031,CNP0398263,CNP0112445,CNP0369182,CNP0011473,CNP0233877,CNP0268099,CNP0359139,CNP0214097,CNP0304048
C20H30O7,C19H30N2O4S,C20H30O7,C20H30O7,C19H30N2O4S,C19H30N2O4S,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C21H26N4O3,C20H30O7,C18H28N3O6-,C20H30O7,C20H30O7,C20H30O7,C19H30N2O4S,C20H30O7,C21H26N4O3,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C20H30O7,C21H26N4O3,C21H26N4O3,C20H30O7,C21H26N4O3,C23H28NO4+,C23H28NO4-,C20H30O7,C20H30O7,C19H30N2O4S,C20H30O7,C21H26N4O3,C21H26N4O3,C21H26N4O3,C21H26N4O3,C17H28B2O8,C16H26N6O5,C20H30O7,C20H30O7,C21H26N4O3,C23H28NO4+,C21H26N4O3,C21H26N4O3,C23H28NO4+,C21H26N4O3,C27H26O2,C20H30O7,C24H30O2S,C27H26O2,C20H30O7
nan,nan,nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC1C2OC(=O)C(C)C2CCC(C)C1(O)C(=O)CC(O)C)C(=CC)C,O=C(NC1C(C=2SC=CC2)N(C(=O)COC)CCC1(O)C)CC(C)(C)C,O=C(OC1CC(O)C2(C)CC3C(OC(=O)C3(O)CO)CC(C)C12)C(=CC)C,O=C1OC(=CC(O)=C1)CC(O)CC(O)CC(O)C=CC(C)C(O)C(=CC)C,O=C(NC1C(C=2SC=CC2)N(C(=O)CCCCC)CCC1(O)C)COC,O=C(NC1C(C=2SC=CC2)N(C(=O)CC(C)(C)C)CCC1(O)C)COC,O=C1OC2C(OC(=O)CC(C)C)C(O)(C)CCCC(C(=O)C(O)C2C1=C)C,O=C1OC2C(OC(=O)C(C)CC)C(O)(C)CCCC(C(=O)C(O)C2C1=C)C,O=C1OC2C=C(CO)C3(O)OC(C)(CC(OCC(C)CC)C2C1=C)C(O)C3,O=C(OC1CC(=O)C2(C)CC3C(OC(=O)C3(O)CO)CC(C)C12)C(C)CC,O=C1OC2C(C=CCCCCC)=C(CO)C3OC(C)(C)C(O)CC3(O)C2O1,O=C(OC1CC(O)(C)C2(O)C=CC(O)(C)C2C3OC(=O)C(C)C13)CC(C)C,O=C1OC2C(O)C(C)C3C(OC(=O)C(C)CC)CC(O)C3(C)C(O)C2C1=C,O=C(OC1CC(O)(C)C2(O)C=CC(O)(C)C2C3OC(=O)C(C)C13)C(C)CC,O=C1OC2C(O)C(C)C3C(OC(=O)CC(C)C)CC(O)C3(C)C(O)C2C1=C,O=C1OC2CC(C)C3(O)OC(C)(CC(OC(=O)C(C)CC)C2C1=C)C(O)C3,O=C(OC1CC(O)(C)C23OC4(C(=O)OC(CC(C)C12)C4C3)CO)C(C)CC,O=C(OC1C(=CC2OC3C(O)C(O)C(C)(C43OC4)C2(CO)C1)C)CC(C)C,O=C1NC(O)=C(C(=O)N1CCCC)C2C=3NC=4C=CC=CC4C3CCN2CC,O=C1OC(C)CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=C1,O=C(OC(C)(C)C)N1CCCC1C(=O)N2CCC(C(=O)NCC(=O)[O-])CC2,O=C(OC1C(OC2OC3(OC21)CCCCC3)C4OC5(OC4)CCCCC5)C,O=C(OCC1OC2OC3(OC2C4OC5(OC14)CCCCC5)CCCCC3)C,O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(C)CO,O=C(NC1C(C=2SC=CC2)N(C(=O)C(CC)CC)CCC1(O)C)COC,O=C1CC(O)(C(C)C)C2(C(=O)C34OC2(O)CC1(C)C4(O)CCC(C)C3O)C,O=C1NC(=O)N(C(O)=C1C2C=3NC=4C=CC=CC4C3CCN2CC)C(C)CC,O=C1C(CO)C2CCC3C1(C2O)C4(O)OCC53C(O)CCC(C)(C)C5C4O,O=C1OC23C(O)C(C)CCC2(O)C(C)(C1)C4(O)CC(=C(C)C43O)C(C)CO,O=C1OC2C(C)CCC3(O)C2(O)C4(O)C(=C(CC4(O)C3(C)C1)C(C)CO)C,O=C(OC1C(C)(C)CC2C(C)C(O)C(=O)C3(OC123)C(=C)CO)C(O)C(C)C,O=C1OC2C(C1=C)C(OC(=O)C(O)(C)C(O)C)CC3(C)C(O)CCC(C)C23,O=C1OC2(O)C(=C1C)C(OC)C3(C)C(C)C(OC(=O)CCC)CCC3(O)C2,O=C1OC2C=C(C)C3(OC)OC(C)(CC(OC(=O)C(C)C)C2C1)C(OC)C3,O=C1OC2CC(C)C3(OC)OC(C)(CC(OC(=O)C(C)C)C2C1=C)C(O)C3,O=C1OC2CCC(C)(C)C3C(O)OCC23C4C(O)CC5CC14C(O)C5(O)C,O=C1OCC2(OOC3(C(=C)CC(O)C4C(C)(CO)CC(O)CC43C)CC2)C1,O=C1OC(C(O)C2(C)C1CCC3(CO)C(C=CC(=O)C32)C)C(CO)CCO,O=C(OC1CCC2(C)CC(=O)C(=CC2C1(O)C)C(OO)(C)C)C3(OC3C)C,O=C1OC23C(O)C(C)CCC2(O)C(CO)(C1)C4C(O)C(=C(C)C43O)C(C)C,O=C(O)C1(C)CCCC2(C)C1CCC34C(=O)C(O)(CO)C(CC(O)C32O)C4,O=C1OC(C=C1C2CCC(O)(C)C3OC3CC(=C)C2CO)C(O)C(O)(C)C,O=C1C(C)CCC2(O)C31OC4(O)CC2(C)C5(O)CC(O)(C(C)C)C4(C)C53O,O=C1C(O)(C)C2CC(O)C3C1(C2)C4(O)OCC53C(O)CCC(C)(C)C5C4O,O=C(NC(C(O)=NC(CO)C(C)C)C)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,O=C1C=2C=CC(=CC2OC3CN(CC3N1C)C4CCOCC4)C=5C=NN(C5)C,OCC1(C)CCC(O)C23COC(O)(C(O)C12)C45C(O)C(=C)C(CCC34)C5O,O=C1C(=C(O)N(C(=O)N1CCC)CCC)C2NCCC=3C=4C=CC=CC4NC32,O=C1OC2CC3(C(=CC2C1C[NH2+]CC4=CC=C5OCOC5=C4)C(=CCC3)C)C,O=C(O)C1=C2CC3CCC4CCCC5(C=6[CH-]C=NC6CC3(C)C245)C1(O)COC,O=C1OC(OC)C(=C1C)C(OC(=O)C(C)C)C2(C(=C)C(O)CC(O)C2C)C,O=C1C(=CCC2(O)C1(OO)C3(O)C4(O)CC(O)(C(C)C)C3(C)CCC24C)C,O=S(=O)(C1=CC=C(C=C1)CNC2COC(CN3CCC(C)CC3)C2O)C,O=C1OC2CC3CCC(O)C(=O)C3(C)C4C(O)C(OC)C(C)C(O)(C1)C24C,O=C(NC1COC2C1OCC2NC3=NC=CC(=N3)C(C)(C)C)C=4C=CC=CC4,O=C1NC(O)=C(C(=O)N1CCCCCC)C2NCCC=3C=4C=CC=CC4NC32,O=C1NC(=O)N(C(O)=C1C2NCCC=3C=4C=CC=CC4NC32)CCCCCC,O=C(N)C1C(=O)N(CCC=2C(=NN(C2C)C)C)C3(OC=4C=CC=CC4C1C3)C,O=C1C=C(OB(O)O)C(=O)C(=C1OB(O)O)CCCCCCCCCCC,O=C(O)C(NC(=O)C1N(C(=O)C2NC(=O)CC2)CCC1)CCCN=C(N)N,O=C1OC(O)C2=C1C3(CO)CCC4C(C)(CO)C(O)C(O)CC4(C)C3CC2,O=C1OC2CC3C(C)CC(O)C(O)C3(C)C4C5(O)OCC24C(C1)C(C)C5O,O=C1N2CCC=3C=4C=CC=CC4NC3C2(C(=O)N(C1)CCN5CCOCC5)C,O=C(C1=CC=C(C=C1)CC)CC2C3=C(OC)C=4OCOC4C=C3CC[N+]2(C)C,O=C(NCCC1=CNC=2C=CC=CC21)CN3C(=O)N(C)C4(C3=O)CCCCC4,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CCC(=O)NC4CCCC4,O=C(C1=CC=C(C=C1C)C)CC2C3=C(OC)C=4OCOC4C=C3CC[N+]2(C)C,OC1CC(COC2=NC=CN=C2)(CNCC3=CN(C=4C=CC=CC43)C)CC1O,O=CC=1C=CC(=C2C(=O)C(C3=CC(=C4C=C(C=CC(=C43)C)C(C)C)C)=C(C12)C)C,OCCCC1=CC(OC)=C2OC(C(C2=C1)CO)C3(O)CCC(OC)C(O)C3,O=C1C(=CC=2SC=CC2)CC3C4CC=C5CC(O)CCC5(C)C4CCC13C,O=C(C=CC=1C=CC=CC1)C(C(=O)CCC=2C=CC=CC2)CCC=3C=CC=CC3,O=C(O)CCCC(O)C=CC=CC=CC(=O)CC=CCCCCC(O)(O)O
1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077,1077
0.9994687866727672,0.972557424145268,0.9712381643458918,1.0,0.9537497023040705,0.9512882323846689,0.9456428289305564,0.9456428289305564,0.9579837528100424,0.9319070323322474,0.9577934335392331,0.9389305141503371,0.9334219712836961,0.9389305141503371,0.9334219712836961,0.9311149312739345,0.9191727857597094,0.9351167997136538,0.9177636800884077,0.9292427345344278,0.8899207431371885,0.877830254952382,0.8724886770933957,0.8792531681145646,0.8583627785708986,0.8420767464886654,0.8444630626997479,0.8310094782730444,0.8495309504189612,0.8488430952487367,0.838356777480193,0.8355282735777739,0.8473778851645479,0.8421384098898239,0.8262588104396108,0.8125592891471057,0.8112784448776214,0.8228415799047285,0.8241817513892504,0.8201727806975094,0.795217180403633,0.8288280306509956,0.7994753064779611,0.7988447880263232,0.7991258005700231,0.8038696700771393,0.777680215725976,0.7822789224180183,0.79618774765929,0.7919872971875587,0.7793077662375354,0.751143131250693,0.7446748269779038,0.7397255511059233,0.7467345994623127,0.7450375566365564,0.7458325570589318,0.7635785025476596,0.7322507024313475,0.7202095726912551,0.7460997417330829,0.7238442697812048,0.7252055404764942,0.765618452015493,0.6948199419376694,0.6924672653985621,0.7350969949870664,0.6734979132111867,0.6863063522811661,0.6777327479533779,0.5681141902524334,0.47358026371853534,0.3636452908264188
1.0,0.998954494043718,0.9548082941403726,0.9548082941403726,0.8606600209472954,0.7142394563404506,0.702503902469525,0.7004512833882555,0.7004512833882555,0.5740675734512871
InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3,InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-12-15-18-22-19-16-13-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3,InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-12-15-18-22-19-16-13-10-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3,InChI=1S/C28H52O7/c1-2-3-4-5-6-7-9-12-15-18-22-19-16-13-10-8-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3,InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3,InChI=1S/C35H48O2/c1-24(2)25(3)14-15-27(5)32-20-21-33-28(13-10-22-35(32,33)6)17-18-30-23-31(19-16-26(30)4)37-34(36)29-11-8-7-9-12-29/h7-9,11-12,14-15,17-18,24-25,27,31-33H,4,10,13,16,19-23H2,1-3,5-6H3,InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-11,17,23,25,27-28,30H,3,12-16,18-22H2,1-2,4-6H3,InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-15,23-25,28,30-32H,16-22H2,1-6H3,InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-14,23-25,28,30-31H,15-22H2,1-6H3,InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-13,15,25,27-28,30-32H,14,16-22H2,1-6H3
500.371304004,500.3713040039999,500.3713040039999,500.3713040039999,500.3713040039999,500.365430776,500.365430776,500.365430776,500.365430776,500.365430776
CNP0293883,CNP0123262,CNP0124633,CNP0265697,CNP0317223,CNP0196002,CNP0149716,CNP0117726,CNP0258177,CNP0320339
C28H52O7,C28H52O7,C28H52O7,C28H52O7,C28H52O7,C35H48O2,C35H48O2,C35H48O2,C35H48O2,C35H48O2
nan,Fatty Acyls,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
O=C1OC(CC(O)CC(O)CC(O)CC(O)CCCCCCCCCCCCCCC)C(O)C=C1,O=C1OCC2OC(OC(CCCCCCC1)CCCCCCCCCCCCC)C(O)C(O)C2O,O=C1OCC2OC(OC(CCCCCCCC1)CCCCCCCCCCCC)C(O)C(O)C2O,O=C1OCC2OC(OC(CCCCCCCCC1)CCCCCCCCCCC)C(O)C(O)C2O,O=C(OC(CC(O)CC(O)CCCCCCCCCCCCCCC)CC1OC(=O)CC(O)C1)C,O=C(OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1)C=4C=CC=CC4,O=C(OC1CCC2(C3=C(C4=CCC(C(C)CCC(=C)C(C)C)C4(C)CC3)CCC2C1)C)C=5C=CC=CC5,O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=C(OC1CC2=CCC3=C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=C(OC1CCC2(C)C3C(=CCC2C1)C4CCC(C(C=CC(=C(C)C)C)C)C4(C)CC3)C=5C=CC=CC5
1402,1402,1402,1402,1402,1402,1402,1402,1402,1402
1.0,0.9818176612790291,0.9537322067251971,0.9537322067251971,0.8934339031937583,0.8355585533120944,0.8314535863850816,0.8291629097994512,0.8334786013154414,0.7511541994042841
1.0,0.9444511606686468,0.908735236798418,0.8798647685148748,0.8727267625581443,0.8314133902430225,0.8015833301361195,0.7722788578846341,0.7704294709548436,0.7176913563078654,0.6616842254877733,0.6508258419267331,0.6404262515638629,0.6096643659145896,0.6016682348569429,0.5892153306417609,0.5860193205393986,0.5505276139761298,0.5433833493540233,0.4339352990438432,0.4328404935789108,0.4327579883459952,0.403752255638989
InChI=1S/C11H12N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14,15),InChI=1S/C11H12N2O2/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15),InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14),InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-5-10(11(14)15)13-6-7/h1-4,6,10,13H,5,12H2,(H,14,15),InChI=1S/C11H12N2O2/c1-9(14)15-11-7-8-13(12-11)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15),InChI=1S/C11H12N2O2/c14-10-5-6-12-7-8-3-1-2-4-9(8)13(15)11(10)12/h1-4,10,14H,5-7H2,InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15),InChI=1S/C11H12N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-5,9,13H,6,12H2,(H,14,15),InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15),InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,11-15H,3-4H2,InChI=1S/C11H12N2O2/c1-8(14)13-10(11(12)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)(H,13,14),InChI=1S/C11H12N2O2/c1-15-10-6-8(11(14)13-10)7-4-2-3-5-9(7)12/h2-6,10H,12H2,1H3,(H,13,14),InChI=1S/C11H12N2O2/c1-13(2)6-9-8-5-7(14)3-4-10(8)12-11(9)15/h3-6,14H,1-2H3,(H,12,15),InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14),InChI=1S/C11H12N2O2/c14-10-3-1-2-9-7-4-8(6-13(9)10)11(15)12-5-7/h1-3,7-8H,4-6H2,(H,12,15),InChI=1S/C11H12N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h5,7,12H,2-4H2,1H3,InChI=1S/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14),InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15),InChI=1S/C11H12N2O2/c1-12(9-5-3-2-4-6-9)13-10(14)7-8-11(13)15/h2-6H,7-8H2,1H3,InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2,InChI=1S/C11H12N2O2/c14-8-2-1-7-6-13-4-3-10(15)11(13)12-9(7)5-8/h1-2,5,10,14-15H,3-4,6H2,InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3
204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.091707464
CNP0271575,CNP0149292,CNP0129717,CNP0132187,CNP0150521,CNP0319387,CNP0054312,CNP0167976,CNP0071841,CNP0127831,CNP0390639,CNP0419094,CNP0434523,CNP0374419,CNP0161277,CNP0329987,CNP0269613,CNP0071003,CNP0199984,CNP0053686,CNP0187032,CNP0404792,CNP0352210
C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C10H17ClO2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan
O=C1NC(=O)CCN1CC=2C=CC=CC2,O=C(O)CN=C1NC=2C=CC=CC2CC1,O=C1NC(C(=O)NC1)CC=2C=CC=CC2,O=C(O)C1NC=C(C=2C=CC=CC2N)C1,O=C(OC1=NN(C=2C=CC=CC2)CC1)C,O=C1NC(=O)C(N1)(C=2C=CC=CC2)CC,[O-][N+]=1C=2C=CC=CC2CN3C1C(O)CC3,O=C(O)C(N)CC1=CNC=2C=CC=CC21,O=C(O)C(N)CC1=CC=2C=CC=CC2N1,O=C1NCCC2C3=CC(O)=CC=C3NC12,OC=1C=CC=2NC3=C(C2C1)CCNC3O,O=C(N)C(=CC=1C=CC=CC1)NC(=O)C,O=C1NC(OC)C=C1C=2C=CC=CC2N,O=C1NC2=CC=C(O)C=C2C1=CN(C)C,O=CNCC1=CN(OC)C=2C=CC=CC21,O=C1C=CC=C2N1CC3C(=O)NCC2C3,O=C1C(=O)CC2C3=C1NC=C3CCN2C,O=C1NC(C(=O)NC=2C=CC=CC2)CC1,O=C1N=C(NC=2C=CC=CC12)CCCO,O=C1N(C(=O)CC1)N(C=2C=CC=CC2)C,OC=1C=CC=2N=C3N(CC2C1)CCC3O,OC=1C=CC2=C(N=C3N(C2)CCC3O)C1,O=C1C(Cl)C(O)(C)CCC1C(C)C
301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301
0.5273532178734671,0.5336138534696705,1.0,0.49467841963085535,0.4825260528916823,0.534754396633482,0.46646780551659334,0.4895819874050194,0.47875128723724325,0.49620163939202744,0.4424590622707408,0.4397669206445938,0.4335929069717609,0.413362747219831,0.4124323202265037,0.4308012670201533,0.40958798074120384,0.41331312412332394,0.3926710003194124,0.36076693809220384,0.36618126103834714,0.36595140119619807,0.34804379430798466
1.0
InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)
CCMSLIB00000211289
Carboxylic acids and derivatives
CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
564
1.0
1.0,1.0,0.9790912135647286,0.9623381987886368,0.8971815858385315,0.8498126841591364,0.8403236253709128,0.8156460812088485,0.8147205596747661,0.7913561989724865,0.7897928709990305,0.7807306622960676,0.7785352650858113,0.777844752729682,0.7699825030994732,0.763991575028768,0.7572560524540893,0.7506210764522,0.7332450751955737,0.732780317081625,0.7315726128471606,0.7194489721974355,0.7149471264676436,0.7103725707799838,0.7063584675764472,0.6765481797974203,0.6762998750439709,0.6468038975107263,0.6462994773650879,0.6451742878039208,0.6258695122700338,0.6146234043307055,0.6070584229044772,0.6033489075393682,0.5890838125264446,0.5800631651622282,0.576325033479421,0.5745049155583168,0.5729599198084308,0.570156383999376,0.5672435979603601,0.5579347623475599,0.544979195496888,0.5170870039823194,0.513237511354976,0.4585646883993292,0.4212729628136382,0.4133329596105678,0.3959368361009926,0.3680337462587308,0.3467949535347485,0.2730352958944801
InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18),InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3,InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18),InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17),InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3,InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19),InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15),InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17),InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3,InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3,InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2,InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3,InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17),InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3,InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16),InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18),InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3,InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3,InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17),InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3,InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3,InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18),InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18),InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19),InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18),InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3,InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3,InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2,InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3,InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3
260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.11364776,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.117745782
CNP0209345,CNP0228223,CNP0427340,CNP0206829,CNP0007225,CNP0230047,CNP0030777,CNP0004170,CNP0435163,CNP0207915,CNP0392276,CNP0257217,CNP0314489,CNP0071002,CNP0014820,CNP0345938,CNP0016107,CNP0274959,CNP0399999,CNP0363395,CNP0360934,CNP0270702,CNP0396898,CNP0071236,CNP0397970,CNP0398181,CNP0273154,CNP0015274,CNP0017307,CNP0396702,CNP0002062,CNP0269818,CNP0028599,CNP0397845,CNP0390129,CNP0320469,CNP0239006,CNP0121849,CNP0076421,CNP0070212,CNP0311350,CNP0397315,CNP0273871,CNP0422630,CNP0398626,CNP0010529,CNP0118004,CNP0287215,CNP0395894,CNP0205012,CNP0385298,CNP0025951
C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C12H15F3N2O,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C12H21O4P
nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,Carboxylic acids and derivatives,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(C(=O)N2CCC(O)C12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CC(O)CC12)CC=3C=CC=CC3,O=C1NC(C(=O)N2C(O)CCC12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CCCC12O)CC=3C=CC=CC3,O=C1OCC2N1C=3C=CC=CC3CN(C(=O)C)CC2,O=C1C=C(NC2=CC=CC(=C2)C(O)C)CN1C(=O)C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2)C,O=C(C=1C=CC=CC1)N2CC3OCC(=O)N(C)C3C2,O=C1NC(O)(C(=O)N2CCCC12)CC=3C=CC=CC3,O=C1C=2C=CC=CC2N(C(=O)N1CCO)CC(=C)C,O=C(O)CNC(=O)CCCC1=CNC=2C=CC=CC21,O=C1NCCCN(C(=O)CCSCC1)CCO,O=C(O)CCC(=O)NCCC1=CNC=2C=CC=CC21,O=C(OC)C(NC(=O)C)CC1=CNC=2C=CC=CC21,O=C(N1CC2OC=3C=CC=CC3N(C(=O)C1C2)C)C,O=C(NC(C)C)C=1C(=O)N(C=2C=CC=CC2C1O)C,O=C1C=2C=CC=CC2OC3CN(C(=O)C)CC3N1C,O=C(O)CC1NCCC=2C=3C=C(OC)C=CC3NC21,O=C(OC)CC1=NN(C(=O)C=2C=CC=CC21)C(C)C,O=C1OCCN1CCC2=CNC=3C=CC(OC)=CC32,O=C(O)C=1NC=2C=CC=CC2C1CC(NC(=O)C)C,O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)C)C,O=C(O)CCCNC(=O)CN1C=CC=2C=CC=CC21,O=C1NC(=O)C(C(=O)N1C=2C=CC=CC2)(CC)CC,O=C(OC)C(NC(=O)C=1C=CC2=C(C=CN2C)C1)C,O=C(OC)C(NC(=O)C1=CC=CC2=C1C=CN2C)C,O=C(OC)C(NC(=O)C=1C=CC=2C=CN(C2C1)C)C,N=1OC(=CC1CC2(N)COC2)COC=3C=CC=CC3,O=C(C=1C(=NOC1C(O)C)C=2C=CC=CC2)N(C)C,O=C(OCCN1C=NC=2C=CC=CC2C1=O)C(C)C,O=CN1C2=CC=C(OC)C=C2C3(C)CCNC(=O)C13,O=C(OC=1C=CC=2NC=C(C2C1)CCNC(=O)C)C,O=C1C(=CC=2C=CC=CC2)CCC1=CC=3C=CC=CC3,O=C(OC)C1=CC2=C(N=C1C)C=CN(C2=O)C(C)C,O=C(NC(C(=O)O)CCSC)NC1CCCC1,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C=C3,N#CC=1OC23N(C(=O)CCC3(C(=O)CCC2)CC1)C,N#CCC1C2=C(OC)C=3OCOC3C=C2CCN1C,O=C1NC=2C=CC=CC2C1(O)C3C(=NO)CCCC3,N#CC1=CC=C(C=C1)C(=O)N2CCOCC(OC)C2,O=CC1=CC=2C=C(N)C=CC2N1C(=O)OC(C)(C)C,O=C(O)C=1C=CC2=C(C1)NC=C2CN3CCOCC3,O=CC1=CC=2C=CC=C(NC(=O)OC(C)(C)C)C2N1,O=C1NC=2C=CC=CC2C(O)=C1CC(=O)NC(C)C,O=C1NC2(NC(=O)C1C(C=3C=CC=CC3OC)C2)C,FC(F)(F)CN1N=C(C(=C1C)C2C=CC(O)C2)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC(=C)C,O=C(C1=CC=C(OC)C(OC)=C1)N2N=C(C=C2C)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC=CC,C(#CC1(OCC=C)C=2C=CC=CC2C1)C=3C=CC=CC3,N#CCC(=O)N1CC2=CC(OC)=C(OC)C=C2CC1,O=P(OC)(OC)C(O)C1=CCC2CC1C2(C)C
385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385
0.9870322234135557,1.0,0.9748854765938417,0.9595792896410854,0.43143206782635085,0.41820834503311943,0.4222066634364879,0.41586636499799207,0.9511778115675956,0.39589791255188284,0.4263559667321036,0.40950054648225975,0.4421871060161683,0.4393463774653243,0.4027956634335819,0.39290232951796006,0.40230274451551845,0.3986373020587231,0.3862916131924607,0.39103361561926575,0.4054533679750766,0.3905811912576765,0.38780794698072263,0.395122196996853,0.3827194023186762,0.38094723466417085,0.3819495323471913,0.36952320788898935,0.36472167946746314,0.3639037400814142,0.40342371079110523,0.3779117291355852,0.3567660962261088,0.35733373572239613,0.3668630411246529,0.9064626320414422,0.35358006837396083,0.3593817919352819,0.35567047077112196,0.354855681576791,0.3482342923665622,0.3485333363319273,0.34378750738530567,0.3458135332374809,0.38418268119756804,0.32456538922358413,0.3155676832094817,0.31218646028357444,0.3095446864621925,0.30941384810127764,0.31098277163313737,0.2794077031919353
1.0,0.9712638802102628,0.9546269730664824,0.8823471296133273,0.8823471296133273,0.8507544959023026,0.8500755817142474,0.8487937245023386,0.8070236631807247,0.7519640980955826,0.7412389170515558,0.7217560846555489,0.7176245515105324,0.6323656727081672,0.6282008407239371,0.6093079349278699,0.5917964097710138,0.5729862199584009,0.5540230867015384,0.5429525993409646,0.539372592315883,0.5183813767729873,0.4848226774241798,0.3857766204885956,0.0374670822428756
InChI=1S/C15H20N2O3/c1-10(2)8-13-14(18)17(15(19)16-13)9-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19),InChI=1S/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19),InChI=1S/C15H20N2O3/c1-16-8-13-14(9-16)20-10-15(18)17(13)7-11-3-5-12(19-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-3-9(2)13-15(20)16-12(14(19)17-13)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-3-16-7-6-12-10-20-15(18)17(12)14-5-4-13(19-2)8-11(14)9-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-10(18)14(19)9-16-6-11-5-12(8-16)13-3-2-4-15(20)17(13)7-11/h2-4,10-12,18H,5-9H2,1H3,InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3,InChI=1S/C15H20N2O3/c1-16-10-11-9-13(16)15(18)17(7-8-19-2)12-5-3-4-6-14(12)20-11/h3-6,11,13H,7-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3,InChI=1S/C15H20N2O3/c1-19-15-10-6-8-17(9-7-10)14(15)13(16-20-15)11-4-2-3-5-12(11)18/h2-5,10,13-14,16,18H,6-9H2,1H3,InChI=1S/C15H20N2O3/c1-9(2)7-17-14(15(18)19)12-8-16-13-5-4-10(20-3)6-11(12)13/h4-6,8-9,14,16-17H,7H2,1-3H3,(H,18,19),InChI=1S/C15H20N2O3/c1-16-14(18)13(10-11-6-3-2-4-7-11)17-9-5-8-12(17)15(19)20/h2-4,6-7,12-13H,5,8-10H2,1H3,(H,16,18)(H,19,20),InChI=1S/C15H20N2O3/c1-11-3-2-4-14(16-11)20-13-9-17(7-8-19-10-13)15(18)12-5-6-12/h2-4,12-13H,5-10H2,1H3,InChI=1S/C13H17N5O2/c1-8(2)18-7-9(19)5-11(18)13-16-12(17-20-13)10-6-14-3-4-15-10/h3-4,6,8-9,11,19H,5,7H2,1-2H3/p+1,InChI=1S/C15H20N2O3/c18-15(12-3-1-4-12)17-7-8-19-11-14(10-17)20-13-5-2-6-16-9-13/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2,InChI=1S/C15H20N2O3/c18-15-10-20-14-9-16(7-12-2-1-5-19-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2,InChI=1S/C15H20N2O3/c1-14(2)10-9(11(18)15(3,4)12(14)19)8-6-5-7-17(8)13(20)16-10/h8H,5-7H2,1-4H3,(H,16,20),InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20),InChI=1S/C15H20N2O3/c1-10(2)13(14(18)19)16-15(20)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10,13H,7-9H2,1-2H3,(H,16,20)(H,18,19),InChI=1S/C15H20N2O3/c18-12-7-11(10-5-2-6-16-8-10)13(14(12)19)17-15(20)9-3-1-4-9/h2,5-6,8-9,11-14,18-19H,1,3-4,7H2,(H,17,20),InChI=1S/C15H20N2O3/c1-9(2)16-15(18)11-8-10-12(19-4)6-7-13(20-5)14(10)17(11)3/h6-9H,1-5H3,(H,16,18),InChI=1S/C15H20N2O3/c1-20-14(18)13(11-12-7-3-2-4-8-12)16-15(19)17-9-5-6-10-17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,19),InChI=1S/C20H20O/c1-16(21)17-12-14-20(15-13-17,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12H,13-15H2,1H3,InChI=1S/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/p-1
276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.14550123609,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.15141526,276.14526100391004
CNP0168624,CNP0286925,CNP0004572,CNP0131591,CNP0187420,CNP0007334,CNP0283757,CNP0268617,CNP0185350,CNP0168896,CNP0361461,CNP0168108,CNP0342131,CNP0346595,CNP0038671,CNP0177448,CNP0004538,CNP0155692,CNP0233350,CNP0394137,CNP0252426,CNP0399116,CNP0204848,CNP0205907,CNP0108760
C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C13H18N5O2+,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C20H20O,C12H22NO6-
nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Pyridines and derivatives,nan,nan,nan,nan
O=C1NC(C(=O)N1CC2=CC=C(OC)C=C2)CC(C)C,O=C1NC(C(=O)N1CCC2=CC=C(OC)C=C2)C(C)C,O=C1N(CC2=CC=C(OC)C=C2)C3CN(C)CC3OC1,OC1=CC=C(C=C1)CC2N=C(O)C(N=C2O)CC(C)C,O=C1NC(C(=O)NC1CC2=CC=C(O)C=C2)C(C)CC,O=C1OCC2N1C3=CC=C(OC)C=C3CN(CC)CC2,O=C1C=CC=C2N1CC3CN(CC(=O)C(O)C)CC2C3,O=C(OCC)CN1CC2C3=CC=CC(=O)N3CC(C1)C2,O=C1N(C=2C=CC=CC2OC3CN(C)C1C3)CCOC,O=C(OCC)C=1NC=2C=CC(OC)=CC2C1CN(C)C,OC=1C=CC=CC1C2NOC3(OC)C4CCN(CC4)C23,O=C(O)C(NCC(C)C)C1=CNC=2C=CC(OC)=CC21,O=C(O)C1N(CCC1)C(C(=O)NC)CC=2C=CC=CC2,O=C(N1CCOCC(OC=2N=C(C=CC2)C)C1)C3CC3,OC1CC(C2=NC(=NO2)C=3N=CC=NC3)[NH+](C1)C(C)C,O=C(N1CCOCC(OC=2C=NC=CC2)C1)C3CCC3,O=C1N(CC2CC2)C3CN(CC=4OC=CC4)CC3OC1,O=C1NC2=C(C(=O)C(C(=O)C2(C)C)(C)C)C3N1CCC3,O=C(O)C(NC(=O)C1NCC=2C=CC=CC2C1)C(C)C,O=C(O)C(NC(=O)N1CC=2C=CC=CC2CC1)C(C)C,O=C(NC1C(O)C(O)CC1C=2C=NC=CC2)C3CCC3,O=C(NC(C)C)C1=CC=2C(OC)=CC=C(OC)C2N1C,O=C(OC)C(NC(=O)N1CCCC1)CC=2C=CC=CC2,O=C(C1=CCC(C=2C=CC=CC2)(C=3C=CC=CC3)CC1)C,O=C([O-])C(O)C(C)(C)CNC(=O)C(O)C(C)(C)CO
430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430
0.490946265673418,0.5010874413210796,0.4724452265553531,1.0,1.0,0.4441195149724013,0.45484066758065517,0.4538110302277683,0.4295662537860516,0.41706931662128893,0.42268902209298187,0.41706303256883387,0.4690731975053035,0.38567584073350275,0.3818502839347364,0.37930754281349655,0.3778511417340352,0.3715554968670659,0.4377348809374867,0.3814828328056746,0.42177864569274875,0.36175588654264723,0.4011234392524038,0.32846060590103243,0.24959863952573383
1.0
InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)
CCMSLIB00000852168
Carboxylic acids and derivatives
OC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2
441
1.0
1.0,0.900013529803137,0.833176597543729,0.8021101230619105,0.7833518894132846,0.7833518894132846
InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15),InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15),InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
212.15247788,212.15247788,212.15247788,212.15247788,212.15247788,212.15247788
CNP0431172,CNP0401878,CNP0036364,CNP0105788,CNP0314090,CNP0320790
C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2
nan,nan,nan,nan,nan,nan
O=C1NC(C(=O)NCCCC1)CC(C)C,O=C1NC(C(=O)N1CC(C)C)C(C)CC,O=C(O)N1CCC(N2CCCCC2)CC1,O=C1NC(C(=O)NC1CC(C)C)C(C)C,OC1=NC(C(O)=NC1C(C)C)C(C)(C)C,O=C1NC(C(=O)NC1C(C)C)C(C)CC
495,495,495,495,495,495
0.9848955845847214,1.0,0.8169381751458957,0.9186244271562239,0.867348827305074,0.9105986107881638
1.0,0.955544068493712,0.9552119643304812,0.9274397303775016,0.9110279324659956,0.8922773354594694,0.8341586544734,0.7752870025783878,0.773182380317455,0.7545016588221632,0.7475280278442991,0.7297123484362679,0.6826258041941984,0.6471462784433117,0.6238289626030689,0.591692420925411,0.5779138230560135,0.5551482514810556,0.5449768512149434,0.5332288439412599,0.5197640336599814,0.516568677515084,0.4771678170023731,0.4739189012746406,0.4735627048841275,0.4451516542780325,0.4224098723390808,0.416000993081704,0.3833240367452838,0.3167198397919403,0.2864356404486654,0.2864349614285224,0.2864330079807684,0.0869261215016854
InChI=1S/C14H18N2O2/c17-14(18)9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)16-13/h1-2,5,7H,3-4,6,8-10H2,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-10-3-4-11-8-15(2)6-5-12-9-18-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3,InChI=1S/C14H18N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h2-6,12-13H,7-10H2,1H3,InChI=1S/C14H18N2O2/c1-10(17)15-9-14-13-6-4-3-5-12(13)7-8-16(14)11(2)18/h3-6,14H,7-9H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3,InChI=1S/C14H18N2O2/c17-12-4-5-15-7-9-6-10(14(12)15)8-16-11(9)2-1-3-13(16)18/h1-3,9-10,12,14,17H,4-8H2,InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3,InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17),InChI=1S/C14H18N2O2/c1-3-4-14(17)16-10-9-13(15-16)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,InChI=1S/C14H18N2O2/c1-4-15(2)13-9-12(17)10-7-5-6-8-11(10)14(18)16(13)3/h5-9,14,18H,4H2,1-3H3,InChI=1S/C14H18N2O2/c1-14-6-7-15-13(17)12(14)16(2)11-5-4-9(18-3)8-10(11)14/h4-5,8,12H,6-7H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,18),InChI=1S/C14H18N2O2/c1-16(2)14(17)13(18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3,InChI=1S/C14H18N2O2/c1-10(2)15-13(17)9-16-8-7-11-5-4-6-12(18-3)14(11)16/h4-8,10H,9H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-10(17)15-7-6-12-8-11-4-5-13(18-3)9-14(11)16(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-9(2)7-13(18)15-12-8-11(17)14(4)6-5-10(3)16(12)14/h5-8,10H,1-4H3,(H,15,18),InChI=1S/C14H18N2O2/c1-9(2)15-8-11-6-10-7-12(18-3)4-5-13(10)16-14(11)17/h4-7,9,15H,8H2,1-3H3,(H,16,17),InChI=1S/C14H18N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16-9-7-11-12(5-3-6-13(11)16)14(17)15-8-4-10-18-2/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-8-14-9(4-5-15-8)10-6-12(17-2)13(18-3)7-11(10)16-14/h6-8,15-16H,4-5H2,1-3H3,InChI=1S/C14H18N2O2/c1-2-3-4-9-12-14(18)15-11-8-6-5-7-10(11)13(17)16-12/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17),InChI=1S/C14H18N2O2/c1-12(17)15-10-5-11-16-14(18)9-8-13-6-3-2-4-7-13/h2-4,6-9H,5,10-11H2,1H3,(H,15,17)(H,16,18),InChI=1S/C14H18N2O2/c17-11-3-7-13(5-1-9-15(11)13)14-6-2-10-16(14)12(18)4-8-14/h3,7H,1-2,4-6,8-10H2,InChI=1S/C14H18N2O2/c1-10-12-9-14(18-3)13(17-2)8-11(12)4-6-16(10)7-5-15/h8-10H,4,6-7H2,1-3H3,InChI=1S/C14H18N2O2/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11H,6-9H2,1-2H3,InChI=1S/C14H18N2O2/c1-4-12-11-7-18-13(8(2)3)5-9(11)10(6-15)14(17)16-12/h8,13H,4-5,7H2,1-3H3,(H,16,17),InChI=1S/C14H18N2O2/c1-13(2)9-14(7-8-18-13)15-11-6-4-3-5-10(11)12(17)16-14/h3-6,15H,7-9H2,1-2H3,(H,16,17),InChI=1S/C12H15N5O/c1-13-10-5-4-8(7-15-10)11-16-12(18-17-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,13,15)/p+1,InChI=1S/C12H15N5O/c1-17-7-9(13)5-10(17)12-15-11(16-18-12)8-3-2-4-14-6-8/h2-4,6,9-10H,5,7,13H2,1H3/p+1,InChI=1S/C12H15N5O/c1-17-7-9(13)6-10(17)12-15-11(16-18-12)8-2-4-14-5-3-8/h2-5,9-10H,6-7,13H2,1H3/p+1,InChI=1S/C12H15N5O/c1-17-7-8(13)6-10(17)12-15-11(16-18-12)9-4-2-3-5-14-9/h2-5,8,10H,6-7,13H2,1H3/p+1,InChI=1S/C10H14N8/c1-17(2)9-13-7(5-11-15-9)8-6-12-16-10(14-8)18(3)4/h5-6H,1-4H3
246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.13493655209,246.13493655209,246.13493655209,246.13493655209,246.134142448
CNP0223899,CNP0371467,CNP0374367,CNP0186932,CNP0093131,CNP0281166,CNP0159986,CNP0283036,CNP0370380,CNP0311162,CNP0040126,CNP0380467,CNP0000190,CNP0180835,CNP0341346,CNP0294576,CNP0245635,CNP0157013,CNP0380274,CNP0362105,CNP0280103,CNP0192173,CNP0399553,CNP0140227,CNP0166641,CNP0158171,CNP0364998,CNP0294924,CNP0402791,CNP0335121,CNP0031154,CNP0043558,CNP0067386,CNP0049769
C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C12H16N5O+,C12H16N5O+,C12H16N5O+,C12H16N5O+,C10H14N8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan
O=C(O)CCCN=C1NC=2C=CC=CC2CCC1,O=C(O)CCNC1=NC(C)(C)CC=2C=CC=CC12,O=C(O)C(NC1=NC(C)(C)CC=2C=CC=CC12)C,O=C1OCC2N1C3=CC(=CC=C3CN(C)CC2)C,O=C1N(C)C2CN(CC=3C=CC=CC3)CC2OC1,O=C(NCC1C=2C=CC=CC2CCN1C(=O)C)C,O=C(OC)C(N(C)C)CC1=CNC=2C=CC=CC21,O=C1C=CC=C2N1CC3CC2CN4CCC(O)C43,O=C(OC)C=1NC=2C=CC(=CC2C1CN(C)C)C,O=C1NC(C(=O)NC1CC=2C=CC=CC2)C(C)C,O=C(N1N=C(C=2C=CC(OC)=CC2)CC1)CCC,O=C1C=C(N(C)CC)N(C)C(O)C=2C=CC=CC12,O=C1NCCC2(C3=CC(OC)=CC=C3N(C)C12)C,O=C(O)C(CC1=CN=C2C=CC=C[C-]21)[N+](C)(C)C,O=C(N(C)C)C(OC)CC1=CNC=2C=CC=CC21,O=C(NC(C)C)CN1C=CC=2C=CC=C(OC)C21,O=C(NCCC1=CC=2C=CC(OC)=CC2N1C)C,O=C(C=C(C)C)NC1=CC(=O)C2(C=CC(N12)C)C,OC=1N=C2C=CC(OC)=CC2=CC1CNC(C)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)CC,O=C(NCCCOC)C1=CC=CC2=C1C=CN2C,O(C1=CC=2NC3=C(C2C=C1OC)CCNC3C)C,O=C1NC(C(=O)NC=2C=CC=CC12)CCCCC,O=C(C=CC=1C=CC=CC1)NCCCNC(=O)C,O=C1C=CC2(N1CCC2)C34N(C(=O)CC3)CCC4,N#CCN1CCC2=CC(OC)=C(OC)C=C2C1C,O=C1C2(C)CN3CC1(C)CN(C2)C3C=4OC=CC4,N#CC=1C(=O)NC(=C2C1CC(OC2)C(C)C)CC,O=C1NC2(NC=3C=CC=CC13)CCOC(C)(C)C2,N=1OC(=NC1C=2C=NC(=CC2)NC)C3CCC[NH2+]3,N=1C=CC=C(C1)C2=NOC(=N2)C3CC(N)C[NH+]3C,N=1C=CC(=CC1)C2=NOC(=N2)C3CC(N)C[NH+]3C,N=1OC(=NC1C=2N=CC=CC2)C3CC(N)C[NH+]3C,N1=NC(=NC(=C1)C2=NC(=NN=C2)N(C)C)N(C)C
510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510
0.4916727127845965,0.47444278283785096,0.4712037940044226,0.4527683172516824,0.45067497028420833,0.4680053103222746,0.4486170842903833,0.42344870591274514,0.4133895787734531,1.0,0.4167263227582718,0.4037070588905375,0.44055680479549514,0.4067494659017646,0.38708363716133054,0.37444429613548863,0.3930012218161332,0.3567800739973956,0.3633008253723582,0.41458317010412826,0.360743002822607,0.3601493453851348,0.3643058134010808,0.36460283432446594,0.3395029371281715,0.34572842646747626,0.3306565572899233,0.3302258023011,0.3307938631756712,0.3033498817684885,0.29615073851502427,0.2963985319331498,0.2956932346165542,0.2461689402291632
1.0,0.9993278326165816,0.9088500956551224,0.8989768910004935,0.8861670545000171
InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
226.168127944,226.168127944,226.168127944,226.168127944,226.168127944
CNP0003770,CNP0085830,CNP0166513,CNP0165802,CNP0278261
C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2
nan,nan,nan,nan,nan
O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NCCCCCC(=O)NCCCCC1,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1C(C)CC)C(C)CC
552,552,552,552,552
0.9392590842705627,0.9787702108053871,1.0,0.9955778590462268,0.9898404207390666
1.0,0.910262209684493,0.8992226068923842,0.8689267638833754,0.8531086996243334,0.8149810758039084,0.7941348428866041,0.7941348428866041,0.7920065478912551,0.7887404139014088,0.7850847318744382,0.7167806417599476,0.7152499980244859,0.6949176456713095,0.627681816895785,0.627681816895785,0.6255882972308855,0.6194107832808136,0.606946706447964,0.5862590018513503,0.5835247622290484,0.5835247622290484,0.5815026295812923,0.5626438511767731,0.5142060543031128,0.5139706758261847,0.5134885365910662,0.5101180717348281,0.474818542750355,0.4531478803487511,0.4170941880650933,0.3828994956330999,0.3469260370606477
InChI=1S/C15H20N2O2/c1-16(2)13-8-9-14(18)17(15(13)19)11-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,InChI=1S/C15H20N2O2/c1-11(18)5-6-16-8-12-7-13(10-16)14-3-2-4-15(19)17(14)9-12/h2-4,12-13H,5-10H2,1H3,InChI=1S/C15H20N2O2/c1-11(2)16-8-7-13-10-19-15(18)17(13)14-6-4-3-5-12(14)9-16/h3-6,11,13H,7-10H2,1-2H3,InChI=1S/C15H20N2O2/c1-16-8-12(14-4-2-3-5-15(14)16)9-17-6-7-19-11-13(18)10-17/h2-5,8,13,18H,6-7,9-11H2,1H3,InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2,InChI=1S/C15H20N2O2/c1-2-4-14(18)16-8-11-7-12(10-16)13-5-3-6-15(19)17(13)9-11/h3,5-6,11-12H,2,4,7-10H2,1H3,InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-11(2)13-14(18)17(15(19)16-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,16,19),InChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)13(18)17-15(14(16)19)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,19)(H,17,18),InChI=1S/C15H20N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,6,10-11,13,15,19H,2,4-5,7-9H2,InChI=1S/C15H20N2O2/c18-14-5-3-4-13-11-8-12(10-17(13)14)15(19)6-1-2-7-16(15)9-11/h3-5,11-12,19H,1-2,6-10H2,InChI=1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19),InChI=1S/C15H20N2O2/c1-17(19)12-6-5-9-14(17)15(18)16-11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14H,5-6,9,12H2,1H3,(H,16,18),InChI=1S/C15H20N2O2/c1-3-8-17-9-12-14(10-17)19-13-7-5-4-6-11(13)15(18)16(12)2/h4-7,12,14H,3,8-10H2,1-2H3,InChI=1S/C15H20N2O2/c1-10(2)17-8-12-14(9-17)19-13-7-5-4-6-11(13)15(18)16(12)3/h4-7,10,12,14H,8-9H2,1-3H3,InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2,InChI=1S/C15H20N2O2/c1-10(2)17-9-11-8-13(17)15(18)16(3)12-6-4-5-7-14(12)19-11/h4-7,10-11,13H,8-9H2,1-3H3,InChI=1S/C15H20N2O2/c1-11(2)9-16-14(18)10-17-8-7-12-5-4-6-13(19-3)15(12)17/h4-8,11H,9-10H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-5-4-12(19-3)8-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-8-12(19-3)4-5-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-9(2)7-13-15(5-6-16-13)11-4-3-10(18)8-12(11)17-14(15)19/h3-4,8-9,13,16,18H,5-7H2,1-2H3,(H,17,19),InChI=1S/C15H20N2O2/c1-3-9(2)13-15(6-7-16-13)11-5-4-10(18)8-12(11)17-14(15)19/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,17,19),InChI=1S/C15H20N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-11-13-10-15(19-3)14(18-2)9-12(13)5-8-17(11)7-4-6-16/h9-11H,4-5,7-8H2,1-3H3,InChI=1S/C15H20N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h5,10-11,13H,1-4,6-9H2,InChI=1S/C15H20N2O2/c1-10-4-5-11(19-10)12-16-6-14(2)7-17(12)9-15(3,8-16)13(14)18/h4-5,12H,6-9H2,1-3H3,InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5,10H,6,8-9H2,1-4H3,InChI=1S/C15H20N2O2/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-16)14(18)17-13/h4-7,9H2,1-3H3,(H,17,18),InChI=1S/C13H17N5O/c1-14-11-6-5-9(8-15-11)12-16-13(19-17-12)10-4-3-7-18(10)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/p+1,InChI=1S/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/p-1
260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15058661609,260.15034638391
CNP0375760,CNP0280587,CNP0419601,CNP0052522,CNP0211933,CNP0361876,CNP0076502,CNP0154526,CNP0387275,CNP0124698,CNP0109604,CNP0263503,CNP0396677,CNP0354747,CNP0016246,CNP0016820,CNP0301996,CNP0018999,CNP0304894,CNP0011560,CNP0130404,CNP0244783,CNP0150184,CNP0426155,CNP0208070,CNP0379023,CNP0282878,CNP0301000,CNP0008041,CNP0309273,CNP0401741,CNP0063841,CNP0027153
C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C13H18N5O+,C12H22NO5-
Carboxylic acids and derivatives,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1N(C(=O)C(N(C)C)CC1)CCC=2C=CC=CC2,O=C1C=CC=C2N1CC3CN(CCC(=O)C)CC2C3,O=C1OCC2N1C=3C=CC=CC3CN(CC2)C(C)C,OC1COCCN(CC2=CN(C=3C=CC=CC32)C)C1,O=C1C=CC=C2N1CC3CC2CN4CCC(O)CC43,O=C1C=CC=C2N1CC3CN(C(=O)CCC)CC2C3,OC1=NC(C(O)=NC1CC=2C=CC=CC2)C(C)CC,O=C1NC(C(=O)NC1CC=2C=CC=CC2)CC(C)C,O=C1NC(C(=O)N1CCCC=2C=CC=CC2)C(C)C,O=C(N)C1(NC(=O)C2=CC=C(C=C2)C)CCCCC1,O=C1C=CN2C(=C1)C3CN4CCC(O)CC4C(C2)C3,O=C1C=CC=C2N1CC3CC2CN4CCCCC43O,O=C(O)C(NCCC(C)C)C1=CNC=2C=CC=CC21,[O-][N+]1(C)CCCCC1C(O)=NC=CC=2C=CC=CC2,O=C1C=2C=CC=CC2OC3CN(CCC)CC3N1C,O=C1C=2C=CC=CC2OC3CN(CC3N1C)C(C)C,O=C1C=CC=C2N1CC3CCCN4CCCC2(O)C43,O=C1N(C=2C=CC=CC2OC3CN(C1C3)C(C)C)C,O=C(NCC(C)C)CN1C=CC=2C=CC=C(OC)C21,O=C(NCC1N2CCC(C1)C(C=C)C2)C=3OC=CC3,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C(C)C,O=C(NCCC1=CNC=2C=C(OC)C=CC21)C(C)C,O=C1NC2=CC(O)=CC=C2C13CCNC3CC(C)C,O=C1NC2=CC(O)=CC=C2C13CCNC3C(C)CC,O=C(NC=1C=CC=CC1)CNC(=O)C2CCCCC2,N#CCCN1CCC2=CC(OC)=C(OC)C=C2C1C,O=C1N2C(=CCCC2)C3C(=O)N4CCCCC4C1C3,O=C1C2(C)CN3CC1(C)CN(C2)C3C=4OC(=CC4)C,O=C(OCC(C)C)NCCC1=CNC=2C=CC=CC21,N#CC=1C=C2C(=NC1OCC(C)C)CC(OC2)(C)C,N#CC1=C(O)N=C(C2=C1CC(OC2)(C)C)CCCC,N=1OC(=NC1C=2C=NC(=CC2)NC)C3CCC[NH+]3C,O=C([O-])CCCCCNC(=O)C(O)C(C)(C)CO
576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576
0.6094828672751704,0.5899851048508257,0.5801595105361987,0.5606630504182096,0.5689102607768953,0.558891191658318,1.0,1.0,0.5674557620640519,0.5459425860772416,0.5432027917548137,0.5232693149054202,0.5269108323566293,0.523527230219692,0.4881696903070325,0.4880352965276428,0.496504912565742,0.486464797306598,0.4760825004200388,0.4660202723344938,0.5139066343021262,0.509089071519455,0.477898523143334,0.47204434358226005,0.46951313895490626,0.4562801510586655,0.438510857598129,0.4422011714216542,0.45727501647259944,0.42152104474349583,0.41094604545957736,0.40441461860724,0.41583279955537805
1.0,1.0,1.0,0.9956925334543608,0.9608861179347536,0.9111512383177384,0.9012863900175256,0.8887691760468948,0.8218240151140016,0.8150688890069607,0.7458825967245942
InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3,InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3,InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3,InChI=1S/C12H23NO5/c1-9(14)13-7-12(8-18-4-3-17-2)5-10(15)11(16)6-12/h10-11,15-16H,3-8H2,1-2H3,(H,13,14),InChI=1S/C12H23NO5/c1-6(15)2-3-7-4-9(16)10-12(18)11(17)8(5-14)13(7)10/h6-12,14-18H,2-5H2,1H3,InChI=1S/C16H23NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h13-14H,3,5-9H2,1-2,4H3,InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3,InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3,InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3,InChI=1S/C13H19N5O/c1-2-3-12-16-17-13(19-12)10-4-7-18(8-10)9-11-14-5-6-15-11/h5-6,10H,2-4,7-9H2,1H3,(H,14,15),InChI=1S/C13H19N5O/c1-9(2)18-5-4-10(7-18)12-15-16-13(19-12)11-6-14-8-17(11)3/h6,8-10H,4-5,7H2,1-3H3
261.15762283600003,261.15762283600003,261.15762283600003,261.15762283600003,261.15762283600003,261.155120736,261.15762283600003,261.155120736,261.155120736,261.158960228,261.158960228
CNP0026621,CNP0082214,CNP0082617,CNP0339725,CNP0294506,CNP0318317,CNP0247322,CNP0318337,CNP0278123,CNP0010695,CNP0321888
C12H23NO5,C12H23NO5,C12H23NO5,C12H23NO5,C12H23NO5,C16H23NS,C12H23NO5,C16H23NS,C16H23NS,C13H19N5O,C13H19N5O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C([O-])CC(OC(=O)C(C)C(O)C)C[N+](C)(C)C,O=C([O-])CC(OC(=O)CC(O)CC)C[N+](C)(C)C,O=C([O-])CC(OC(=O)CC(O)(C)C)C[N+](C)(C)C,O=C(NCC1(COCCOC)CC(O)C(O)C1)C,OCC1N2C(CCC(O)C)CC(O)C2C(O)C1O,S=C=NC(=C(C)C)C1CCC2(C)CCCC(=C)C12,OCC1N2C(CCC2C(O)C1O)C(O)CC(O)C,S=C=NC1C(C(=C)C)CCC2(C)CCCC(=C)C12,S=C=NC1(C)CCC(=C2C=C(C)CCC21)C(C)C,N=1N=C(OC1CCC)C2CN(CC3=NC=CN3)CC2,N=1N=C(OC1C2=CN=CN2C)C3CN(CC3)C(C)C
577,577,577,577,577,577,577,577,577,577,577
0.9815023553865997,0.9837648168735689,0.9815023553865997,1.0,0.9632703430635996,0.9337055190277744,0.9322879116201884,0.9220612261432658,0.8875458150457822,0.8849058153886182,0.8473563049931041
1.0,0.8915396753701906,0.8580953142537909,0.810184668573623,0.810184668573623,0.8090649290519919,0.7880095100491924,0.7651857824738666,0.754812457202557,0.7384288293017176,0.7364051629406624,0.7315654480142008,0.7292564908080315,0.720402988508746,0.7079381379904993,0.7031964451347502,0.7004660998798894,0.6422838651515934,0.6361479523663273,0.6326319177848742,0.6149715353160642,0.6149715353160642,0.6057661712626506,0.5907055288797842,0.5889001102106527,0.5559547288658726,0.543034448662557,0.5232398721881963,0.5091746586618116,0.5091746586618116,0.4963803260554055,0.4963625378542075,0.4821437721787657,0.4795107974269134,0.4638238849546774,0.4605407627945834,0.4596314368308358,0.4382333272850189,0.4382333272850189,0.3767837975683355,0.3410009239072216,0.2957964891465345,0.2957964891465345,0.2147022906573538,0.2121180775705838,0.1687482032282705,0.1687482032282705,0.1687482032282705,0.0919930110216616
InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3,InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c21-18(22)14-7-5-13(6-8-14)11-19-10-9-15-12-20-17-4-2-1-3-16(15)17/h1-8,12,19-20H,9-11H2,(H,21,22),InChI=1S/C18H18N2O2/c1-22-13-6-4-5-12(11-13)16-18(9-10-19-16)14-7-2-3-8-15(14)20-17(18)21/h2-8,11,16,19H,9-10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-13-8-6-12(7-9-13)16-18(10-11-19-16)14-4-2-3-5-15(14)20-17(18)21/h2-9,16,19H,10-11H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21),InChI=1S/C12H23ClN2O4/c1-18-11(16)14-9-6-10-19-12(17)15-8-5-3-2-4-7-13/h2-10H2,1H3,(H,14,16)(H,15,17),InChI=1S/C12H23ClN2O4/c1-10(9-15-11(16)18-2)19-12(17)14-8-6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16),InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2,InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-20-12-16(15-4-2-3-5-17(15)20)18(22)19-11-10-13-6-8-14(21)9-7-13/h2-9,12,21H,10-11H2,1H3,(H,19,22),InChI=1S/C18H18N2O2/c1-22-15-8-6-13(7-9-15)18(21)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21),InChI=1S/C13H18N4O4/c1-20-7-6-16-9-10-8-15(4-5-17(10)13(16)19)12(18)11-2-3-14-21-11/h2-3,10H,4-9H2,1H3,InChI=1S/C18H18N2O2/c1-12(2)11-17-19-16-6-4-3-5-15(16)18(22)20(17)13-7-9-14(21)10-8-13/h3-10,12,21H,11H2,1-2H3,InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22),InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3,InChI=1S/C18H18N2O2/c1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18/h2-7,10,17,19-21H,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22),InChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21),InChI=1S/C18H18N2O2/c1-21-16-12-10-15(11-13-16)18-19-17(22-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-22-13-5-6-16-15(10-13)14-7-8-19-17(18(14)20-16)11-3-2-4-12(21)9-11/h2-6,9-10,17,19-21H,7-8H2,1H3,InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3,InChI=1S/C18H18N2O2/c1-11(2)7-8-12-9-10-15(22-3)18-16(12)20-17-13(19-18)5-4-6-14(17)21/h4-7,9-10,21H,8H2,1-3H3,InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21),InChI=1S/C18H18N2O2/c1-20-11-10-15-16(4-3-5-17(15)20)19-18(21)12-13-6-8-14(22-2)9-7-13/h3-11H,12H2,1-2H3,(H,19,21),InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3,InChI=1S/C12H23ClN2O4/c1-2-18-11(16)15-9-10-19-12(17)14-8-6-4-3-5-7-13/h2-10H2,1H3,(H,14,17)(H,15,16),InChI=1S/C13H18N4O4/c1-3-5-10(6-4-2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3,InChI=1S/C13H18N4O4/c1-3-4-5-6-10(2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3,InChI=1S/C13H18N4O4/c1-2-4-14-13(19)16-9-8-7-20-12(21-8)10(11(9)18)17-6-3-5-15-17/h2-3,5-6,8-12,18H,1,4,7H2,(H2,14,16,19),InChI=1S/C13H18N4O4/c1-2-3-15-13(19)16-9-8-6-20-12(21-8)10(11(9)18)17-5-4-14-7-17/h2,4-5,7-12,18H,1,3,6H2,(H2,15,16,19),InChI=1S/C12H20F2N2O4/c1-19-6-10(17)15-8-5-20-9(11(8)18)4-16-3-2-12(13,14)7-16/h8-9,11,18H,2-7H2,1H3,(H,15,17),InChI=1S/C13H18N4O4/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(18)6-4-8/h3-6,10,18H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16),InChI=1S/C18H18N2O2/c21-18(20-11-9-14-5-2-1-3-6-14)13-22-17-8-4-7-16-15(17)10-12-19-16/h1-8,10,12,19H,9,11,13H2,(H,20,21),InChI=1S/C18H18N2O2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2,InChI=1S/C18H18N2O2/c1-22-16-9-7-15(8-10-16)17(21)18-19-11-12-20(18)13-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3,InChI=1S/C18H18N2O2/c1-22-15-7-8-17-16(11-15)14(12-20-17)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c1-22-15-7-8-16-14(12-20-17(16)11-15)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3,InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2,InChI=1S/C18H18N2O2/c1-22-17-8-3-2-5-13(17)9-10-18(21)20-16-7-4-6-15-14(16)11-12-19-15/h2-8,11-12,19H,9-10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-14-8-5-13(6-9-14)7-10-18(21)20-17-4-2-3-16-15(17)11-12-19-16/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c21-17(13-15-7-3-1-4-8-15)19-11-12-20-18(22)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12,17-22H,InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c1-13(21)19-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C23H18/c1-3-11-19(12-4-1)21-15-7-9-18-10-8-16-22(23(21)17-18)20-13-5-2-6-14-20/h1-16H,17H2
294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.134634896,294.134634896,294.136827816,294.136827816,294.136827816,294.136827816,294.132805056,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.138657656,294.134634896,294.13280505599994,294.13280505599994,294.13280505599994,294.13280505599994,294.13911356,294.13280505600005,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.140850576
CNP0392928,CNP0127051,CNP0394350,CNP0129136,CNP0397517,CNP0009829,CNP0055439,CNP0089569,CNP0319691,CNP0424553,CNP0241470,CNP0190352,CNP0035352,CNP0282093,CNP0353331,CNP0160156,CNP0367877,CNP0002443,CNP0007273,CNP0370918,CNP0352308,CNP0374197,CNP0210271,CNP0430997,CNP0216668,CNP0325324,CNP0268175,CNP0056834,CNP0039208,CNP0185296,CNP0006219,CNP0179175,CNP0241536,CNP0117973,CNP0361849,CNP0023898,CNP0368939,CNP0362917,CNP0385290,CNP0403020,CNP0103233,CNP0167790,CNP0396681,CNP0028493,CNP0079930,CNP0036949,CNP0064677,CNP0161195,CNP0127814
C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C12H23ClN2O4,C12H23ClN2O4,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C13H18N4O4,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C12H23ClN2O4,C13H18N4O4,C13H18N4O4,C13H18N4O4,C13H18N4O4,C12H20F2N2O4,C13H18N4O4,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C23H18
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=2C=CC=CC2N(C(=O)CN1C)CC3=CC=C(C=C3)C,O=C1N2C=CC=3C=4C=CC=CC4N=C(O)CCC(C32)(C1)CC,O=C(O)C1=CC=C(C=C1)CNCCC2=CNC=3C=CC=CC32,O=C1NC=2C=CC=CC2C13CCNC3C=4C=CC=C(OC)C4,O=C1NC=2C=CC=CC2C13CCNC3C4=CC=C(OC)C=C4,O=C1NC=2C=CC(OC)=CC2C=C1CNCC=3C=CC=CC3,O=C(OC)NCCCOC(=O)NCCCCCCCl,O=C(OC)NCC(OC(=O)NCCCCCCCl)C,O=C1N(C(=O)C2CC=CCC12)CCC3=CNC=4C=CC=CC43,O=C1C=C(C=C2C1=C(C=3C=CC(O)=CC3)N4N2CCCC4)C,O=C(NCCC1=CC=C(O)C=C1)C2=CN(C=3C=CC=CC23)C,O=C(NCCC1=CNC=2C=CC=CC21)C3=CC=C(OC)C=C3,O=C(C=1ON=CC1)N2CCN3C(=O)N(CCOC)CC3C2,O=C1C=2C=CC=CC2N=C(N1C3=CC=C(O)C=C3)CC(C)C,O=C(NCCC1=CC=C(O)C=C1)CC2=CNC=3C=CC=CC32,O=C(OCC=1C(=C(C=C2C1CC(C)(C)C2)C)CCCl)C,OC1=CC=C(C=C1OC)C2NCCC=3C=4C=CC=CC4NC32,[O-]C1=CC(=CC2=C1C(C=3C=CC(O)=CC3)=[N+]4N2CCCC4)C,O=C1NC=2C=CC=CC2OC3CN(CC=4C=CC=CC4)C1C3,N=1OC(=NC1C=2C=CC(OC)=CC2)CCCC=3C=CC=CC3,OC=1C=CC=CC1C2NCCC=3C=4C=C(OC)C=CC4NC32,OC1=CC=CC(=C1)C2NCCC=3C=4C=C(OC)C=CC4NC32,O=C(OC(CC=CC#C)C(Cl)CC=CCC=CCC)C,OC1=CC=CC2=NC3=C(OC)C=CC(=C3N=C12)CC=C(C)C,OC1=NC(C(O)=NC1CC=2C=CC=CC2)CC=3C=CC=CC3,O=C(NC1=CC=CC2=C1C=CN2C)CC3=CC=C(OC)C=C3,O=C(OC(CC=CCC=CCC)C(Cl)CC=CC#C)C,O=C(OCC)NCCOC(=O)NCCCCCCCl,O=[N+]([O-])C1=CC=C(NN=C(CCC)CCC)C(=C1)[N+](=O)[O-],O=[N+]([O-])C1=CC=C(NN=C(C)CCCCC)C(=C1)[N+](=O)[O-],O=C(NCC=C)NC1C(O)C(N2N=CC=C2)C3OCC1O3,O=C(NCC=C)NC1C(O)C(N2C=NC=C2)C3OCC1O3,O=C(NC1COC(CN2CCC(F)(F)C2)C1O)COC,O=C(O)C(NC(=O)C1=CC=C(O)C=C1)CCCNC(=N)N,O=C(NCCC=1C=CC=CC1)COC2=CC=CC=3NC=CC23,O=C(C=1C=CC=CC1)N2CCN(C(=O)C=3C=CC=CC3)CC2,OC(C1=CC=C(OC)C=C1)C2=NC=CN2CC=3C=CC=CC3,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C=3C=CC=CC3,O=C(NCCC1=CNC=2C=C(OC)C=CC21)C=3C=CC=CC3,O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1C(C)C,ClC(CCCCCC=C)C(O)CC#CC#CC(O)C=C,O=C(NC=1C=CC=C2NC=CC21)CCC=3C=CC=CC3OC,O=C(NC=1C=CC=C2NC=CC21)CCC3=CC=C(OC)C=C3,O=C(NC=CNC(=O)CC=1C=CC=CC1)CC=2C=CC=CC2,OC1NC(=CC=2C=CC=CC2)C(O)NC1=CC=3C=CC=CC3,O=C(NC=1C=CC=CC1C=CC=2C=CC=CC2NC(=O)C)C,O=C(NC1=CC=C(C=C1)C=CC=2C=CC=CC2NC(=O)C)C,O=C(NC1=CC=C(C=CC2=CC=C(C=C2)NC(=O)C)C=C1)C,C=1C=CC(=CC1)C=2C=CC=C3C=CC=C(C=4C=CC=CC4)C2C3
592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592
0.522614112248275,0.49464146985344754,0.4994519574357583,0.48664877568838666,0.48785888192058957,0.4773874671251104,0.46698543936732606,0.463470779335068,0.4702144379250295,0.45076554367609883,0.4696853176279615,0.46474936708575587,0.45105818797098657,0.4454854382894092,0.473955276561745,0.44933064396576494,0.4503156942450692,0.4255964966221412,0.43102107536013984,0.4261049018488226,0.4290840928077174,0.42861952616955984,0.41204543956235357,0.41706109158885846,1.0,0.4071151413914498,0.3952156121584617,0.39880132904790555,0.3865634119807676,0.3869731225194747,0.3884664610095099,0.38708599278694295,0.39277764214856903,0.3907255582733625,0.4085028731823134,0.37909830511830367,0.373590004104627,0.39698383349442046,0.3949270542696057,0.35256134303267633,0.34070502710105727,0.34665226778777186,0.34697236983504776,0.32034286183389216,0.31271559273003163,0.30077982852651153,0.3006777989840375,0.3004150935938505,0.28394282666504067
1.0,0.8333536510735082,0.83304786151732,0.74154103066402,0.6769186774750803,0.6277673885144498,0.5817529243053163,0.556003294020691,0.5048025594713559,0.4076602516659455,0.2137283283361969,0.1464052615163796
InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18),InChI=1S/C14H15N3O2/c1-9-3-4-11-10(7-9)12-13(16-11)14(19)17(8-15-12)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3,InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18),InChI=1S/C14H15N3O2/c1-10-8-15-14-12(6-7-17(18)19)11-4-2-3-5-13(11)16(14)9-10/h2-7,10,15H,8-9H2,1H3,InChI=1S/C14H15N3O2/c1-19-8-4-7-17-9-15-12-10-5-2-3-6-11(10)16-13(12)14(17)18/h2-3,5-6,9,16H,4,7-8H2,1H3,InChI=1S/C14H15N3O2/c15-13(18)12-6-3-7-17(12)14(19)10-8-16-11-5-2-1-4-9(10)11/h1-2,4-5,8,12,16H,3,6-7H2,(H2,15,18),InChI=1S/C14H15N3O2/c1-3-8-15-13(18)10(2)17-9-16-12-7-5-4-6-11(12)14(17)19/h3-7,9-10H,1,8H2,2H3,(H,15,18),InChI=1S/C14H15N3O2/c1-10-15-16-13(19-10)12-7-8-17(9-12)14(18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,InChI=1S/C19H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18/h1-15H,InChI=1S/C14H15N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h6-7H,4-5H2,1-3H3,InChI=1S/C14H15N3O2/c1-10(18)17-8-7-12(9-17)14-16-15-13(19-14)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,InChI=1S/C14H15N3O2/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-6,11H,7-10H2
257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.12044948,257.11642672,257.11642672,257.11642672
CNP0163616,CNP0291768,CNP0219293,CNP0046596,CNP0273275,CNP0269052,CNP0403046,CNP0010678,CNP0031249,CNP0396466,CNP0170054,CNP0014269
C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C19H15N,C14H15N3O2,C14H15N3O2,C14H15N3O2
nan,nan,nan,Indoles and derivatives,nan,nan,nan,Benzene and substituted derivatives,Benzene and substituted derivatives,nan,nan,nan
O=C1NC(C(=O)NC1C)CC2=CNC=3C=CC=CC32,O=C1C=2NC3=CC=C(C=C3C2N=CN1CCCO)C,O=C1N=C(OC1C(C2=CNC=3C=CC=CC32)C)NC,O=[N+]([O-])C=CC=1C=2C=CC=CC2N3C1NCC(C)C3,O=C1C=2NC=3C=CC=CC3C2N=CN1CCCOC,O=C(N)C1N(C(=O)C2=CNC=3C=CC=CC32)CCC1,O=C1C=2C=CC=CC2N=CN1C(C(=O)NCC=C)C,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C)C2,N(C=1C=CC=CC1)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C1C=2OC3=NC(=CC(=C3C2N=CN1CCC)C)C,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C,O=C(C=1OC=CC1)N2CCN(C3=NC=CC=C3)CC2
349,349,349,349,349,349,349,349,349,349,349,349
1.0,0.7194020945927433,0.7710876239344798,0.6885384275200327,0.6550327105170711,0.755028989551423,0.6226594008433257,0.6078569434485199,0.5748692202025374,0.5574833955941325,0.4801630588150362,0.45407723073245765
1.0
InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)
CCMSLIB00000848810
Carboxylic acids and derivatives
O=C1NC(CC2=CNC3=C2C=CC=C3)C(=O)N4CCCC14
445
1.0
1.0,0.9404214249069112,0.8678409681051186,0.8376648088236155,0.8326408809152387,0.7647936983394125,0.7199122341580952,0.654484277568738,0.5953396207917045,0.5940442431685549,0.5920934638319084,0.5239370268239216,0.4816258263108233,0.4722856004207234,0.4678150854591899,0.4650932770109915,0.4599093820404732,0.4330607032074496,0.4153954453616363,0.3548365349860536,0.3046786509343256,0.2744195537400425,0.2430285807630689,0.1967304001668956
InChI=1S/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)/p-1,InChI=1S/C15H16O6/c1-8(2)20-15(18)14-9(3)21-12-5-4-10(6-11(12)14)19-7-13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)/p-1,InChI=1S/C15H17NO3S/c1-10-8-14(18)19-15-11(10)2-3-13(17)12(15)9-16-4-6-20-7-5-16/h2-3,8,17H,4-7,9H2,1H3,InChI=1S/C15H16O6/c1-8-9-4-6-11(19-2)14(20-3)13(9)21-15(18)10(8)5-7-12(16)17/h4,6H,5,7H2,1-3H3,(H,16,17)/p-1,InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H,InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2,InChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2,InChI=1S/C18H13NO3/c1-10-6-7-11-13(9-16(20)21-15(11)8-10)18-17(19)12-4-2-3-5-14(12)22-18/h2-9H,19H2,1H3,InChI=1S/C15H17NO3S/c1-3-4-10-5-12(15(19)7-13(10)17)14(18)6-11-8-20-9(2)16-11/h5,7-8,17,19H,3-4,6H2,1-2H3,InChI=1S/C15H16O6/c1-4-19-15(18)13-8(2)21-12-6-5-10(7-11(12)13)20-9(3)14(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)/p-1,InChI=1S/C18H13NO3/c1-19-10-11(13-4-2-3-5-15(13)19)8-17-18(21)14-7-6-12(20)9-16(14)22-17/h2-10,20H,1H3,InChI=1S/C18H13NO3/c1-12-15-8-7-14(21-10-9-19)11-16(15)22-18(20)17(12)13-5-3-2-4-6-13/h2-8,11H,10H2,1H3,InChI=1S/C18H13NO3/c1-21-14-8-10-6-7-19-17-13-9-11(20)4-3-5-12(13)16(15(10)17)18(14)22-2/h3-9H,1-2H3,InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)16-18(22-8-19-16)14(10(2)20)17(13)21/h3-8,21H,1-2H3,InChI=1S/C18H13NO3/c1-21-11-3-4-13-14(8-11)18(20)15-9-12(22-2)7-10-5-6-19-17(13)16(10)15/h3-9H,1-2H3,InChI=1S/C18H13NO3/c20-10-9-19-16-12-6-2-3-7-13(12)17(21)15(16)11-5-1-4-8-14(11)18(19)22/h1-8,20H,9-10H2,InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3,InChI=1S/C18H13NO3/c20-15(11-10-12-6-2-1-3-7-12)16-17(21)13-8-4-5-9-14(13)19-18(16)22/h1-11,20H,(H,19,22),InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-16(19-8-22-18)14(10(2)20)17(13)21/h3-8,21H,1-2H3,InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3,InChI=1S/C16H12F3NO/c17-16(18,19)13-6-8-14(9-7-13)20-11-10-15(21)12-4-2-1-3-5-12/h1-11,20H,InChI=1S/C18H13NO3/c1-12-17(13-5-3-2-4-6-13)18(20)15-8-7-14(21-10-9-19)11-16(15)22-12/h2-8,11H,10H2,1H3,InChI=1S/C18H13NO3/c1-20-19-18(16-10-12-6-2-4-8-14(12)21-16)17-11-13-7-3-5-9-15(13)22-17/h2-11H,1H3,InChI=1S/C15H17NO3S/c1-12-6-8-15(9-7-12)20(17,18)19-13(2)11-14-5-3-4-10-16-14/h3-10,13H,11H2,1-2H3
291.08741177991004,291.08741177991004,291.092914404,291.08741177991004,291.08954327600003,291.090686148,291.08954327600003,291.08954327600003,291.092914404,291.08741177991004,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.087098664,291.08954327600003,291.08954327600003,291.092914404
CNP0287453,CNP0051315,CNP0367145,CNP0030042,CNP0106533,CNP0360486,CNP0297754,CNP0289274,CNP0363869,CNP0293817,CNP0254475,CNP0083801,CNP0424584,CNP0398971,CNP0143162,CNP0413927,CNP0141603,CNP0390817,CNP0112779,CNP0277374,CNP0053726,CNP0151099,CNP0126432,CNP0192464
C15H15O6-,C15H15O6-,C15H17NO3S,C15H15O6-,C18H13NO3,C15H14FNO4,C18H13NO3,C18H13NO3,C15H17NO3S,C15H15O6-,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C16H12F3NO,C18H13NO3,C18H13NO3,C15H17NO3S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,Flavonoids,nan,nan,nan,nan
O=C1OC=2C=C(OCC(=O)[O-])C=CC2C(=C1CC(O)C)C,O=C(OC(C)C)C=1C=2C=C(OCC(=O)[O-])C=CC2OC1C,O=C1OC2=C(C=CC(O)=C2CN3CCSCC3)C(=C1)C,O=C1OC=2C(OC)=C(OC)C=CC2C(=C1CCC(=O)[O-])C,O=C1OC(=NC=2C=CC=CC12)C=CC=CC3=CC=C(O)C=C3,FC=1C=CC(=CC1)C2=NOC(=C2)C3(O)CCC4OC3OC4,O=CN1C2=CC=3C=CC=CC3C=4C=5OCOC5C=C(C24)CC1,O=C1OC=2C=C(C=CC2C(=C1)C=3OC=4C=CC=CC4C3N)C,O=C(C=1C=C(C(O)=CC1O)CCC)CC=2N=C(SC2)C,O=C(OCC)C=1C=2C=C(OC(C(=O)[O-])C)C=CC2OC1C,O=C1C(OC2=CC(O)=CC=C21)=CC3=CN(C=4C=CC=CC34)C,N#CCOC=1C=CC2=C(OC(=O)C(C=3C=CC=CC3)=C2C)C1,O=C1C=CC=C2C(=C1)C3=NC=CC4=CC(OC)=C(OC)C2=C43,O=C(C=1C(O)=C2C=CC3=C(C=CC=C3C)C2=C4N=COC41)C,O=C1C=2C=C(OC)C=CC2C3=NC=CC4=CC(OC)=CC1=C43,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CCO,O=C1C2=NC=CC3=CC(OC)=C(OC)C(C=4C=CC=CC14)=C32,O=C1NC=2C=CC=CC2C(=O)C1=C(O)C=CC=3C=CC=CC3,O=C(C1=C(O)C2=CC=C3C(C=CC=C3C)=C2C=4OC=NC41)C,N#CCOC=1C(=O)C=2C=CC=CC2OC1C=3C=CC(=CC3)C,O=C(C=CNC1=CC=C(C=C1)C(F)(F)F)C=2C=CC=CC2,N#CCOC1=CC=C2C(OC(=C(C2=O)C=3C=CC=CC3)C)=C1,N(OC)=C(C=1OC=2C=CC=CC2C1)C=3OC=4C=CC=CC4C3,O=S(=O)(OC(C)CC1=NC=CC=C1)C2=CC=C(C=C2)C
420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420,420
0.4626746323183177,0.4519943740193055,0.42857868147592293,0.4266795207793211,0.4268708187020941,0.4075740731011364,0.41243323325140296,0.3972325029944205,0.371081908076799,0.3718242525615923,0.39922902948692573,0.36066118946627695,0.3833682980233746,0.3470752170779227,0.5276953356637333,0.39084286326999496,1.0,0.3278505905683198,0.3335610135002076,0.3199206541069323,0.29536376240272005,0.29957280793304336,0.28180597260610335,0.2727706349730565
1.0,0.8896058332084132,0.8819373865969766,0.7612473466273645,0.7610972473049012,0.7599671698738311,0.7216025141543655,0.7211043489617878,0.683056899466884,0.6244137314424653,0.6215961946638132,0.6210767002581082,0.616556802466735,0.6097954631238311,0.5625334169447254,0.5155019403778615,0.494345583520419,0.4840630310968221,0.4578345422204308,0.4518176662409752,0.443029619206547,0.4427994607623162,0.4427994607623162,0.4416248588433326,0.4369491281115717,0.4329408511463553,0.4329408511463553,0.4094144412892088,0.4006470576568631,0.3936843495540531,0.3896087708334048,0.3784377630495968,0.3746770295630794,0.2793370412813178,0.2431152963770701,0.2011707476588155
InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13),InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20),InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21),InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21),InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1,InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20),InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3,InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3,InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19),InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3,InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3,InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3,InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2,InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3,InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3,InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2,InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22),InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3,InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3,InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3,InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19),InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3,InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3,InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2,InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23),InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22)
305.10454170800006,305.10117058000003,305.10117058000003,305.10117058000003,305.10306184391004,305.10117058000003,305.10117058,305.10117058,305.10519334,305.10519334,305.10117058,305.10519334,305.10117058000003,305.10519334,305.10519334,305.108564468,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.104337812,305.10519334,305.10519334,305.10519334,305.10519334,305.102748728,305.10519334,305.10519334
CNP0153096,CNP0274251,CNP0395630,CNP0121191,CNP0067669,CNP0015431,CNP0124145,CNP0031361,CNP0211009,CNP0043205,CNP0088407,CNP0422609,CNP0021786,CNP0291345,CNP0290825,CNP0372731,CNP0393837,CNP0227627,CNP0204197,CNP0387056,CNP0248332,CNP0203482,CNP0391568,CNP0332021,CNP0404777,CNP0173008,CNP0309683,CNP0364154,CNP0033653,CNP0035119,CNP0127275,CNP0058007,CNP0393917,CNP0051987,CNP0061384,CNP0377730
C11H19N3O5S,C14H15N3O5,C14H15N3O5,C14H15N3O5,C16H17O6-,C14H15N3O5,C14H15N3O5,C14H15N3O5,C19H15NO3,C19H15NO3,C14H15N3O5,C19H15NO3,C14H15N3O5,C19H15NO3,C19H15NO3,C16H19NO3S,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C14H16ClN5O,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C17H14F3NO,C19H15NO3,C19H15NO3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan
O=C(OC)C1=CC(OCOC)C(OSC)C(N=NN)C1,O=C(OC)CNC(=O)CC1NC(=O)C=2C=CC=CC2NC1=O,O=C(O)CNC(=O)CNC(=O)CN1C(=O)C=2C=CC=CC2C1,O=C(O)C(NC(=O)CCN1C(=O)NC=2C=CC=CC2C1=O)C,O=C([O-])CC1OC(C=2C(O)=C3C(=O)CCC(O)C3=CC2C1)C,O=C(O)C=1C(=NOC1C(NC(=O)COC)C)C=2C=NC=CC2,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2[N+](=O)[O-])C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=C(C2)[N+](=O)[O-])C,N=1C(C=CC2=CC=C3OCOC3=C2)=CC(OC)=C4C=CC=CC14,O=C1OC=2C=CC=CC2C=C1C(=NC=3C=CC=CC3C(=O)C)C,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C(=C3)[N+](=O)[O-],O=C(OCC)C1NC=2C=CC3=CC=4C=CC=CC4C=C3C2C1=O,N#CC(=CC1=CC(O)=C(O)C(=C1)[N+](=O)[O-])C(=O)N(CC)CC,O=C(N1C2=CC=3C=CC=CC3C=4C=5OCOC5C=C(C24)CC1)C,O1C=2C=C3C=4C(C2OC1)=C5C=CC=CC5=C6C4N(COC6)CC3,O=C(C=1C=C(C(O)=CC1O)CCCC)CC=2N=C(SC2)C,O=C1C(OC2=CC(OC)=CC=C21)=CC3=CN(C=4C=CC=CC34)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CCCO,O=C1OC=2C=CC=CC2C(=C1)NC(=O)C(=CC=3C=CC=CC3)C,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)CC,O=C1OC2=C(C=CC(=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C1OC2=CC(=CC(=C2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C1OC=2C=C(C(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C(C1=C(O)C2=CC=C3C(C=CC=C3C)=C2C=4OC(=NC41)C)C,O=C1OC2=C(C=C(C=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C3=CC=C(O)C=C3,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C=3C=CC=C(O)C3,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CC(O)C,ClC=1N=C(N=C(N1)N2CCOCC2)NC=3C=CC=CC3C,O=C1C(OC2=CC(O)=CC(=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC2=CC(O)=CC=C21)=CC3=CN(C=4C=CC=CC34)CC,O=C1C(OC2=CC(=CC(O)=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC=2C1=CC=C(O)C2C)=CC3=CN(C=4C=CC=CC34)C,O=C(C=CNCC1=CC=C(C=C1)C(F)(F)F)C=2C=CC=CC2,O=C(NC=1C(=CC=C2C(=O)C=3C=CC=CC3C(=O)C21)C)C(=C)C,O=C(C=1OC=2C=CC=CC2C1)C3=CC=C(C=C3)NC(=O)C4CC4
507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507
1.0,0.9388427290490783,0.9337655395572562,0.8778057630647339,0.8842365718055396,0.8860180759759434,0.857230364577552,0.8577091743007947,0.9075316129042432,0.7997973162780045,0.7997417363210685,0.8039130975013384,0.7962692700639926,0.8207331540915894,0.7908426263357756,0.7497111299679414,0.7802510893326795,0.8233952710167078,0.708703914635087,0.7251365996215227,0.7210111544749972,0.7211539045122851,0.7212354662055351,0.7228636820632232,0.7175210711532384,0.7575707363019523,0.7557909716194542,0.7827307866858282,0.6761191804743318,0.7246970814414683,0.7204171625414844,0.7145922895374998,0.7102970691969058,0.61168669404224,0.6004253571942281,0.5792655658169368
1.0,0.9116724239688988,0.8896317081329334,0.7888619357098241,0.7773172399686668,0.7654316034683636,0.7584872780888169,0.7584872780888169,0.6878774638050051,0.6798338205642058,0.6696983416015688,0.6648293137737155,0.6505042294023854,0.6369185396853051,0.5905065060285395,0.583086703322591,0.5170491143812795,0.5080640436197666,0.5065446243377213,0.4542403026581176,0.4511997996345975,0.4425875127449184,0.4413753326409387,0.4413753326409387,0.441226126675833,0.441226126675833,0.4103469836211035,0.4072384353646794,0.3800454296249848,0.3800454296249848,0.3640910232963586,0.3640910232963586,0.3548890108532522,0.2721047191976284,0.2665541593867339,0.1837506851516346
InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13),InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20),InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21),InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20),InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21),InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1,InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3,InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19),InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3,InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3,InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3,InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3,InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2,InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3,InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2,InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3,InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22),InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3,InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3,InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3,InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3,InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3,InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19),InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2,InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23),InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22)
305.10454170800006,305.10117058000003,305.10117058000003,305.10117058000003,305.10117058000003,305.10306184391004,305.10117058,305.10117058,305.10117058000003,305.10117058,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.108564468,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.104337812,305.102748728,305.10519334,305.10519334
CNP0153096,CNP0274251,CNP0395630,CNP0015431,CNP0121191,CNP0067669,CNP0031361,CNP0124145,CNP0021786,CNP0088407,CNP0211009,CNP0422609,CNP0043205,CNP0291345,CNP0290825,CNP0372731,CNP0227627,CNP0393837,CNP0204197,CNP0364154,CNP0332021,CNP0203482,CNP0387056,CNP0391568,CNP0248332,CNP0404777,CNP0035119,CNP0127275,CNP0173008,CNP0309683,CNP0058007,CNP0393917,CNP0033653,CNP0051987,CNP0061384,CNP0377730
C11H19N3O5S,C14H15N3O5,C14H15N3O5,C14H15N3O5,C14H15N3O5,C16H17O6-,C14H15N3O5,C14H15N3O5,C14H15N3O5,C14H15N3O5,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C16H19NO3S,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C14H16ClN5O,C17H14F3NO,C19H15NO3,C19H15NO3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan
O=C(OC)C1=CC(OCOC)C(OSC)C(N=NN)C1,O=C(OC)CNC(=O)CC1NC(=O)C=2C=CC=CC2NC1=O,O=C(O)CNC(=O)CNC(=O)CN1C(=O)C=2C=CC=CC2C1,O=C(O)C=1C(=NOC1C(NC(=O)COC)C)C=2C=NC=CC2,O=C(O)C(NC(=O)CCN1C(=O)NC=2C=CC=CC2C1=O)C,O=C([O-])CC1OC(C=2C(O)=C3C(=O)CCC(O)C3=CC2C1)C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=C(C2)[N+](=O)[O-])C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2[N+](=O)[O-])C,N#CC(=CC1=CC(O)=C(O)C(=C1)[N+](=O)[O-])C(=O)N(CC)CC,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C(=C3)[N+](=O)[O-],N=1C(C=CC2=CC=C3OCOC3=C2)=CC(OC)=C4C=CC=CC14,O=C(OCC)C1NC=2C=CC3=CC=4C=CC=CC4C=C3C2C1=O,O=C1OC=2C=CC=CC2C=C1C(=NC=3C=CC=CC3C(=O)C)C,O=C(N1C2=CC=3C=CC=CC3C=4C=5OCOC5C=C(C24)CC1)C,O1C=2C=C3C=4C(C2OC1)=C5C=CC=CC5=C6C4N(COC6)CC3,O=C(C=1C=C(C(O)=CC1O)CCCC)CC=2N=C(SC2)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CCCO,O=C1C(OC2=CC(OC)=CC=C21)=CC3=CN(C=4C=CC=CC34)C,O=C1OC=2C=CC=CC2C(=C1)NC(=O)C(=CC=3C=CC=CC3)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CC(O)C,O=C(C1=C(O)C2=CC=C3C(C=CC=C3C)=C2C=4OC(=NC41)C)C,O=C1OC2=CC(=CC(=C2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)CC,O=C1OC=2C=C(C(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C1OC2=C(C=CC(=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C1OC2=C(C=C(C=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C1C(OC2=CC(O)=CC(=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC2=CC(O)=CC=C21)=CC3=CN(C=4C=CC=CC34)CC,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C3=CC=C(O)C=C3,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C=3C=CC=C(O)C3,O=C1C(OC2=CC(=CC(O)=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC=2C1=CC=C(O)C2C)=CC3=CN(C=4C=CC=CC34)C,ClC=1N=C(N=C(N1)N2CCOCC2)NC=3C=CC=CC3C,O=C(C=CNCC1=CC=C(C=C1)C(F)(F)F)C=2C=CC=CC2,O=C(NC=1C(=CC=C2C(=O)C=3C=CC=CC3C(=O)C21)C)C(=C)C,O=C(C=1OC=2C=CC=CC2C1)C3=CC=C(C=C3)NC(=O)C4CC4
523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523
1.0,0.9618527236697101,0.9516424937911181,0.9246107396982515,0.90205455698913,0.9024258715477732,0.8948589146485783,0.8941635769090168,0.8541690572973476,0.8499838502443939,0.947336054111658,0.847469393570837,0.8345874392415356,0.8652431048989585,0.8361759184750929,0.8106855420371987,0.8992052450424114,0.8227380293171288,0.758877195906541,0.8665850335786355,0.7612064950607216,0.7547193775697313,0.7518309129930967,0.7538193852519152,0.7534594540804197,0.7529621276149219,0.7710904675926437,0.7667967720904829,0.7763322406334024,0.7738482111259539,0.7451829867517161,0.7422430430610454,0.680824967840089,0.6393751364890803,0.6479596470044728,0.6073748959953273
1.0,0.9864297128943844,0.9841064409355414,0.931038006527156,0.9309941645396476,0.8679188200734943,0.8661140213536225,0.7983896594659683,0.2750705745831539
InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,18H,2,4,6,8H2,1H3/p-1,InChI=1S/C18H12N2O/c21-18-15(14-5-1-2-6-17(14)20-18)11-12-7-8-16-13(10-12)4-3-9-19-16/h1-11H,(H,20,21),InChI=1S/C9H11N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1,4-5,9,11,13H,10H2,(H,12,16)(H,14,17)(H,18,19)/p+3,InChI=1S/C16H17O2P/c17-19(18-13-14-11-12-14,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14H,11-13H2,InChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2,InChI=1S/C18H12N2O/c19-12-14-8-4-10-16-15(14)9-5-11-17(16)20-18(21)13-6-2-1-3-7-13/h1-11H,(H,20,21),InChI=1S/C18H12N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10,12,19H,InChI=1S/C15H16N2OS/c18-15(10-5-6-10)17-8-7-11(9-17)14-16-12-3-1-2-4-13(12)19-14/h1-4,10-11H,5-9H2,InChI=1S/C18H12N2O/c1-21-15-10-11-7-9-20-14-5-3-2-4-12(14)13-6-8-19-17(15)16(13)18(11)20/h2-10H,1H3
272.09283150791003,272.094963004,272.09784780827,272.09661641400004,272.098334132,272.094963004,272.094963004,272.098334132,272.094963004
CNP0027647,CNP0397795,CNP0101044,CNP0037815,CNP0006900,CNP0263137,CNP0018660,CNP0014161,CNP0287380
C15H14NO4-,C18H12N2O,C9H14N5O5+3,C16H17O2P,C15H16N2OS,C18H12N2O,C18H12N2O,C15H16N2OS,C18H12N2O
Quinolines and derivatives,Quinolines and derivatives,nan,nan,Lupin alkaloids,nan,nan,nan,nan
O=C(OCC)C=1C(=O)C2=CC=CC3=C2N(C1[O-])CCC3,O=C1NC=2C=CC=CC2C1=CC3=CC=C4N=CC=CC4=C3,O=C(O)C(=O)C=C1C(=O)[NH2+]C2C(=O)NC(N)[NH2+]C2[NH2+]1,O=P(OCC1CC1)(C=2C=CC=CC2)C=3C=CC=CC3,O=C1C=CC(C=2SC=CC2)=C3N1CC4CNCC3C4,N#CC1=CC=CC=2C(=CC=CC12)NC(=O)C=3C=CC=CC3,O=C1C=2C=CC=CC2N3C=CC4C=5C=CC=CC5NC4=C13,O=C(N1CCC(C2=NC=3C=CC=CC3S2)C1)C4CC4,N=1C=CC=2C=3C=CC=CC3N4C=CC=5C=C(OC)C1C2C54
572,572,572,572,572,572,572,572,572
1.0,0.9865222054767335,0.9716622197125429,0.9374526053545434,0.9481438882315453,0.9117580000606117,0.9151630673398766,0.8665320277436945,0.5729433411116447
1.0,0.9906715121881152,0.9866519139391412,0.986277022062973,0.9122296275644692,0.9085537167732924,0.8851604396254036,0.8851604396254036,0.8527397325750444,0.8407782477780986,0.7674050328050818,0.6270796902569974,0.4155152335741403,0.4125534617088436,0.3343135632370962
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3/p+1,InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,16-17H,14H2,(H2,15,20),InChI=1S/C12H16ClNO4/c1-16-10-7-9(14)8(12(15)17-2)6-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3,InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20),InChI=1S/C15H14O5/c16-11-6-9(7-12(17)8-11)4-5-10-2-1-3-13(18)14(10)15(19)20/h1-3,6-8,16-18H,4-5H2,(H,19,20)/p-1,InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p+1,InChI=1S/C13H11N3O4/c1-9-2-7-12(20-9)8-14-15-13(17)10-3-5-11(6-4-10)16(18)19/h2-8H,1H3,(H,15,17),InChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17),InChI=1S/C13H11N3O4/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3,InChI=1S/C10H15N3O4S/c11-7-3-4-8-12-18(16,17)10-6-2-1-5-9(10)13(14)15/h1-2,5-6,12H,3-4,7-8,11H2,InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17),InChI=1S/C10H15N3O4S/c1-12-6-11-7-4-8(10(14)17-2)13(5-9(7)12)18(3,15)16/h6,8H,4-5H2,1-3H3,InChI=1S/C15H15NO2S/c1-3-10-8-9-13(19(2,17)18)14-11-6-4-5-7-12(11)16-15(10)14/h4-9,16H,3H2,1-2H3,InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
273.07574993609,273.074955832,273.076785672,273.074955832,273.07684709591,273.07574993609,273.074955832,273.074955832,273.074955832,273.07832696,273.076609242,273.07832696,273.08234972,273.08234972,273.08234972
CNP0093785,CNP0151230,CNP0039289,CNP0074012,CNP0024240,CNP0094645,CNP0183876,CNP0271228,CNP0057007,CNP0138712,CNP0301648,CNP0210773,CNP0144966,CNP0044036,CNP0339865
C15H13O5+,C13H11N3O4,C12H16ClNO4,C13H11N3O4,C15H13O5-,C15H13O5+,C13H11N3O4,C13H11N3O4,C13H11N3O4,C10H15N3O4S,C11H16NO5P,C10H15N3O4S,C15H15NO2S,C15H15NO2S,C15H15NO2S
nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1[OH+]C(=CC=2C=C3C=C(OC)C=C(O)C3=C(O)C12)C,O=C(N)C=1C(=O)C(=CC(=O)C1N)NC=2C=CC=CC2O,O=C(OC)C1=CC(OCCCCl)=C(OC)C=C1N,O=C(N)C=1C(=N)C(=O)C=C(NC=2C=CC=CC2O)C1O,O=C([O-])C=1C(O)=CC=CC1CCC=2C=C(O)C=C(O)C2,O=C1C=C([OH+]C2=CC=3C=C(OC)C=C(O)C3C(O)=C12)C,O=C(NN=CC=1OC(=CC1)C)C2=CC=C(C=C2)[N+](=O)[O-],O=C(NN=CC=1OC(=CC1)C)C2=CC=CC(=C2)[N+](=O)[O-],O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2)C)C(=C1)[N+](=O)[O-],O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)NCCCCN,O=C(O)C(N)(CC=1C=CC=CC1)CCP(=O)(O)O,O=C(OC)C1N(CC2=C(N=CN2C)C1)S(=O)(=O)C,O=S(=O)(C1=CC=C(C=2NC=3C=CC=CC3C12)CC)C,O=S(=O)(C1=CC=C(C=C1)C)N2CC2C=3C=CC=CC3,O=C(N)CS(=O)C(C=1C=CC=CC1)C=2C=CC=CC2
589,589,589,589,589,589,589,589,589,589,589,589,589,589,589
0.9959406267094356,0.9832510180695199,1.0,0.9799408503823253,0.9515629270923718,0.9487533056914048,0.9250280567465947,0.9250042535786372,0.9064980522663842,0.8962671220514034,0.8692353428494469,0.8002883168714188,0.7061613989154945,0.6854804029772165,0.6504584786433584
1.0
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
CCMSLIB00010007728
nan
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
706
1.0
1.0,0.9331815061305364,0.9156321295517912,0.8886926247254254,0.8872801425774844,0.8781600986382845,0.8646354788698805,0.8646354788698805,0.8536034281708953,0.8532195029422207,0.8396632674302094,0.8104460136286057,0.8064376667828154,0.8035524948675707,0.8017882395626996,0.7952478281335685,0.7921267928182905,0.7882354420713635,0.7864779612267435,0.7775630140789709,0.7722838020576674,0.7686614141132495,0.7664526275738424,0.7655192515584363,0.7429235733100124,0.7429235733100124,0.7194975372839664,0.7189866128949615,0.714008272463116,0.714008272463116,0.6779617903636525,0.6775851557078292,0.6769484330201615,0.6723932991980335,0.6701192913175449,0.6603605633456698,0.6583965972421848,0.6518703077260969,0.6304560989287458,0.627373172039446,0.627373172039446,0.6248988302541235,0.6153532807691802,0.608619448047117,0.5898986627919276,0.5888549023650814,0.5881818215583446,0.5818875642962176,0.5792775004787053,0.5759942873722882,0.5699127868234056,0.552173603662714,0.552173603662714,0.5519763046812215,0.5494979455951792,0.5494979455951792,0.5313684900421701,0.5144417917318597,0.5085452509041924,0.5029495856089559,0.4990928458543304,0.4980619921669597,0.4980619921669597,0.496439375896412,0.4935907259319593,0.4920762086152234,0.4633337852275742,0.4586104921422606,0.4586104921422606,0.4561055152947445,0.4404155011848001,0.4404155011848001,0.4305776865549079,0.4178630123925441,0.410751522430496,0.3776617468433129,0.3592019527202472,0.3588101383369599,0.3241092402777377,0.2962125778742032,0.2946664706092866
InChI=1S/C21H21N3O5/c1-29-20(27)15-7-9-16(10-8-15)22-18(25)13-17-19(26)24(21(28)23-17)12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,25)(H,23,28),InChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-2-29-21(28)13-7-9-14(10-8-13)22-18(25)12-11-17-20(27)23-16-6-4-3-5-15(16)19(26)24-17/h3-10,17H,2,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26),InChI=1S/C21H21N3O5/c1-29-14-8-6-13(7-9-14)18(25)12-22-19(26)11-10-17-21(28)23-16-5-3-2-4-15(16)20(27)24-17/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,28)(H,24,27),InChI=1S/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28),InChI=1S/C23H22O6/c1-23(9-5-8-14-6-3-2-4-7-14)20(26)11-16-18(29-23)12-19-21(22(16)27)17(25)10-15(13-24)28-19/h2-8,10,12,20,24,26-27H,9,11,13H2,1H3/p+1,InChI=1S/C26H21NO3/c1-17-7-9-18(10-8-17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-6-4-3-5-21(19)23/h3-15H,16H2,1-2H3,InChI=1S/C26H21NO3/c1-17-7-3-4-8-18(17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-10-6-5-9-21(19)23/h3-15H,16H2,1-2H3,InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-29-15-8-6-13(7-9-15)22-19(26)12-24-17-5-3-2-4-16(17)20(27)23-11-14(25)10-18(23)21(24)28/h2-9,14,18,25H,10-12H2,1H3,(H,22,26),InChI=1S/C21H21N3O5/c25-19(22-15-6-8-17-18(12-15)29-11-10-28-17)9-7-16-20(26)24(21(27)23-16)13-14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11,13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26),InChI=1S/C23H23ClN2O2/c24-20-8-9-22-21(16-20)19(15-23(27)28-22)17-26-13-11-25(12-14-26)10-4-7-18-5-2-1-3-6-18/h1-9,15-16H,10-14,17H2/p+1,InChI=1S/C18H25N3O5S/c1-26-14-5-3-12(4-6-14)10-21-17(24)15(20-18(21)25)9-16(23)19-13(11-22)7-8-27-2/h3-6,13,15,22H,7-11H2,1-2H3,(H,19,23)(H,20,25),InChI=1S/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27),InChI=1S/C21H21N3O5/c1-13-23-16-10-19(29-3)18(28-2)9-15(16)21(27)24(13)12-20(26)22-11-17(25)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,22,26),InChI=1S/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28),InChI=1S/C23H24O6/c1-4-28-23(26)22(16(2)24)19(25)12-10-17-11-13-20(27-3)21(14-17)29-15-18-8-6-5-7-9-18/h5-14,26H,4,15H2,1-3H3/p-1,InChI=1S/C21H21N3O5/c25-20-18(22-8-12-5-6-15-16(7-12)28-11-27-15)17-9-26-21(29-17)19(20)24-10-23-13-3-1-2-4-14(13)24/h1-7,10,17-22,25H,8-9,11H2,InChI=1S/C18H25N3O5S/c1-25-11-17(22)19-9-15-10-26-8-7-21(15)18(12-19)13-20(14-18)27(23,24)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,InChI=1S/C18H25N3O5S/c1-27(23,24)20-9-15-10-25-8-7-21(15)18(14-20)12-19(13-18)17(22)11-26-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,InChI=1S/C21H21N3O5/c1-26-16-5-2-13(3-6-16)10-24-11-15(25)9-17(24)21-22-20(23-29-21)14-4-7-18-19(8-14)28-12-27-18/h2-8,15,17,25H,9-12H2,1H3,InChI=1S/C21H21N3O5/c1-28-17-8-6-14(7-9-17)19-22-20(29-23-19)18-10-16(25)12-24(18)11-13-2-4-15(5-3-13)21(26)27/h2-9,16,18,25H,10-12H2,1H3,(H,26,27),InChI=1S/C21H21N3O5/c1-29-21(28)17(11-13-7-3-2-4-8-13)22-18(25)12-16-20(27)23-15-10-6-5-9-14(15)19(26)24-16/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26),InChI=1S/C26H21NO3/c1-2-30-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-14,21-24H,2H2,1H3,InChI=1S/C26H21NO3/c1-2-30-20-14-8-7-13-19(20)27-25(28)23-21-15-9-3-4-10-16(15)22(24(23)26(27)29)18-12-6-5-11-17(18)21/h3-14,21-24H,2H2,1H3,InChI=1S/C21H21N3O5/c1-14(25)15-5-4-6-16(11-15)22-21(26)28-17-12-24(9-10-27-13-17)20-23-18-7-2-3-8-19(18)29-20/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26),InChI=1S/C18H25N3O5S/c1-11-19-14-8-16(26-3)15(25-2)7-13(14)18(24)21(11)9-17(23)20-12(10-22)5-6-27-4/h7-8,12,22H,5-6,9-10H2,1-4H3,(H,20,23),InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-6-7-17(10-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28),InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-10-17(6-7-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28),InChI=1S/C19H18N6O4/c1-25-9-12(22-18(26)13-8-20-4-5-21-13)7-14(25)19-23-17(24-29-19)11-2-3-15-16(6-11)28-10-27-15/h2-6,8,12,14H,7,9-10H2,1H3,(H,22,26)/p+1,InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3,InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27),InChI=1S/C26H21NO3/c1-17-23(29-16-18-8-4-3-5-9-18)13-12-21-25(28)24(30-26(17)21)14-19-15-27(2)22-11-7-6-10-20(19)22/h3-15H,16H2,1-2H3,InChI=1S/C26H21NO3/c1-16-13-17-11-12-22(29)25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(H,23,26),InChI=1S/C21H21N3O5/c1-27-13-6-8-18(28-2)17(11-13)23-20(25)12-29-14-5-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25),InChI=1S/C19H25NO8/c1-10-17(14(21)6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22),InChI=1S/C19H25NO8/c1-10-17(21)14(6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22),InChI=1S/C21H21N3O5/c1-28-16-6-3-7-17(29-2)18(16)20(26)22-12-8-9-14-13(11-12)21(27)24-10-4-5-15(24)19(25)23-14/h3,6-9,11,15H,4-5,10H2,1-2H3,(H,22,26)(H,23,25),InChI=1S/C18H25N3O5S/c1-25-16-2-4-17(5-3-16)27(23,24)19-8-9-20-15(12-19)13-21(18(20)22)14-6-10-26-11-7-14/h2-5,14-15H,6-13H2,1H3,InChI=1S/C18H25N3O5S/c1-21-8-7-19-16(21)10-20-15-9-12(17(22)18(15)23)11-26-13-3-5-14(6-4-13)27(2,24)25/h3-8,12,15,17-18,20,22-23H,9-11H2,1-2H3,InChI=1S/C19H25NO8/c1-9(2)5-10-3-4-12-11(6-10)15(13(7-21)20-12)27-18(25)16-14(23)17(24)19(26,8-22)28-16/h3-4,6,9,14,16-17,20-24,26H,5,7-8H2,1-2H3,InChI=1S/C21H22ClN5O/c22-19-5-6-20(25-24-19)26-10-7-14(8-11-26)21(28)27-12-9-16-15-3-1-2-4-17(15)23-18(16)13-27/h1-6,14,23H,7-13H2,InChI=1S/C15H21N7O6/c1-8(16)13(25)21-11(4-2-9(23)6-19-17)14(26)22-12(15(27)28)5-3-10(24)7-20-18/h6-8,11-12H,2-5,16H2,1H3,(H,21,25)(H,22,26)(H,27,28),InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26),InChI=1S/C18H25N3O5S/c1-9(2)6-12(16(19)24)21-17(25)10-7-11(15(23)13(22)8-10)20-18(26)14-4-3-5-27-14/h3-5,7,9,11-13,15,22-23H,6,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25),InChI=1S/C23H23ClFN3/c1-15-23(16(2)28(27-15)22-10-7-20(25)8-11-22)18-6-9-21(13-18)26-14-17-4-3-5-19(24)12-17/h3-12,18,21,26H,13-14H2,1-2H3
395.148120772,395.148120772,395.148120772,395.148120772,395.148120772,395.14891487609,395.152143532,395.152143532,395.148120772,395.148120772,395.148120772,395.148120772,395.15208210809,395.1514919,395.148120772,395.148120772,395.148120772,395.1500120359099,395.1481207720001,395.1514919,395.1514919,395.148120772,395.148120772,395.148120772,395.152143532,395.152143532,395.148120772,395.1514919,395.148120772,395.148120772,395.1462295080901,395.15801676000007,395.148120772,395.152143532,395.152143532,395.148120772,395.152143532,395.148120772,395.148120772,395.152143532,395.152143532,395.148120772,395.1481207720001,395.1481207720001,395.148120772,395.153286404,395.148120772,395.148120772,395.148120772,395.149950612,395.153286404,395.148120772,395.148120772,395.1481207719999,395.148120772,395.148120772,395.148120772,395.1514919,395.148120772,395.148120772,395.148120772,395.148120772,395.148120772,395.1514919,395.1481207720001,395.1481207720001,395.152143532,395.148120772,395.148120772,395.1481207720001,395.15801676,395.15801676,395.148120772,395.1514919,395.1514919,395.1580167599999,395.151288004,395.155331392,395.148120772,395.1514919,395.156453636
CNP0288123,CNP0403028,CNP0199991,CNP0400956,CNP0277881,CNP0159040,CNP0043938,CNP0287929,CNP0393234,CNP0248057,CNP0336847,CNP0397348,CNP0132505,CNP0406219,CNP0390322,CNP0407444,CNP0386989,CNP0300577,CNP0006379,CNP0005990,CNP0005903,CNP0013152,CNP0033261,CNP0241025,CNP0044700,CNP0316883,CNP0014550,CNP0408088,CNP0282913,CNP0389923,CNP0095738,CNP0305605,CNP0397655,CNP0131275,CNP0434673,CNP0400060,CNP0342855,CNP0140657,CNP0285826,CNP0054629,CNP0063277,CNP0345499,CNP0380168,CNP0173635,CNP0348383,CNP0400169,CNP0325196,CNP0257508,CNP0067535,CNP0381603,CNP0335808,CNP0182600,CNP0371668,CNP0394225,CNP0059232,CNP0284947,CNP0396574,CNP0294351,CNP0288496,CNP0403666,CNP0400732,CNP0311830,CNP0411828,CNP0016407,CNP0389905,CNP0394214,CNP0085289,CNP0302276,CNP0401135,CNP0394313,CNP0337394,CNP0341652,CNP0401004,CNP0015148,CNP0007465,CNP0093753,CNP0408772,CNP0233601,CNP0010198,CNP0096545,CNP0013228
C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H23O6+,C26H21NO3,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H24ClN2O2+,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H23O6-,C21H21N3O5,C18H25N3O5S,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C19H19N6O4+,C19H25NO8,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C26H21NO3,C21H21N3O5,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H22FNO4,C21H21N3O5,C21H21N3O5,C21H21N3O5,C20H26ClNO5,C23H22FNO4,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C19H25NO8,C19H25NO8,C21H21N3O5,C18H25N3O5S,C18H25N3O5S,C19H25NO8,C21H22ClN5O,C15H21N7O6,C21H21N3O5,C18H25N3O5S,C23H23ClFN3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Aurone flavonoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,Carboxylic acids and derivatives,nan
O=C(OC)C1=CC=C(C=C1)NC(=O)CC2NC(=O)N(C2=O)CCC=3C=CC=CC3,O=C1NC(C(=O)N1CCC=2C=CC=CC2)CC(=O)NCC3=CC=C4OCOC4=C3,O=C(OCC)C1=CC=C(C=C1)NC(=O)CCC2NC(=O)C=3C=CC=CC3NC2=O,O=C1NC(C(=O)NC=2C=CC=CC12)CCC(=O)NCC(=O)C3=CC=C(OC)C=C3,O=C(O)C(NC(=O)CCCN1C(=O)NC=2C=CC=CC2C1=O)CC=3C=CC=CC3,O=C1C=C([OH+]C2=CC=3OC(C)(CC=CC=4C=CC=CC4)C(O)CC3C(O)=C12)CO,O=C1C(OC2=CC(OCC3=CC=C(C=C3)C)=CC=C21)=CC4=CN(C=5C=CC=CC45)C,O=C1C(OC2=CC(OCC=3C=CC=CC3C)=CC=C21)=CC4=CN(C=5C=CC=CC45)C,O=C1NC(C(=O)N1CC=2C=CC=CC2)CCC(=O)NCC3=CC=C4OCOC4=C3,O=C1C=2C=CC=CC2N(C(=O)C3N1CC(O)C3)CC(=O)NC4=CC=C(OC)C=C4,O=C1NC(C(=O)N1CC=2C=CC=CC2)CCC(=O)NC3=CC=C4OCCOC4=C3,O=C(OC)C(NC(=O)NC1=CC=C2OCCOC2=C1)CC3=CNC=4C=CC=CC43,O=C1OC=2C=CC(Cl)=CC2C(=C1)CN3CC[NH+](CC=CC=4C=CC=CC4)CC3,O=C1NC(C(=O)N1CC2=CC=C(OC)C=C2)CC(=O)NC(CO)CCSC,O=C(OC)C=1C=CC=CC1NC(=O)NC(C(=O)OC)CC2=CNC=3C=CC=CC32,O=C(NCC(=O)C=1C=CC=CC1)CN2C(=O)C=3C=C(OC)C(OC)=CC3N=C2C,O=C(O)C(NC(=O)C(N1C(=O)NC=2C=CC=CC2C1=O)C(C)C)C=3C=CC=CC3,O=C(C=CC1=CC=C(OC)C(OCC=2C=CC=CC2)=C1)C(=C([O-])OCC)C(=O)C,OC1C(NCC2=CC=C3OCOC3=C2)C4OC(OC4)C1N5C=NC=6C=CC=CC65,O=C(N1CC2N(CCOC2)C3(C1)CN(C3)S(=O)(=O)C=4C=CC=CC4)COC,O=C(N1CC2(N3CCOCC3CN(C2)S(=O)(=O)C)C1)COC=4C=CC=CC4,OC1CN(CC2=CC=C(OC)C=C2)C(C3=NC(=NO3)C=4C=CC=5OCOC5C4)C1,O=C(O)C1=CC=C(C=C1)CN2CC(O)CC2C3=NC(=NO3)C=4C=CC(OC)=CC4,O=C(OC)C(NC(=O)CC1NC(=O)C=2C=CC=CC2NC1=O)CC=3C=CC=CC3,O=C1N(C2=CC=C(OCC)C=C2)C(=O)C3C4C=5C=CC=CC5C(C=6C=CC=CC64)C13,O=C1N(C(=O)C2C3C=4C=CC=CC4C(C=5C=CC=CC53)C12)C=6C=CC=CC6OCC,O=C(OC1COCCN(C2=NC=3C=CC=CC3O2)C1)NC4=CC=CC(=C4)C(=O)C,O=C1C=2C=C(OC)C(OC)=CC2N=C(N1CC(=O)NC(CO)CCSC)C,O=C(O)CNC(=O)CNC(=O)CN1C=CC=2C=CC(OCC=3C=CC=CC3)=CC21,O=C(O)CNC(=O)CNC(=O)CN1C=CC=2C=C(OCC=3C=CC=CC3)C=CC21,O=C(NC1CC(C2=NC(=NO2)C=3C=CC=4OCOC4C3)[NH+](C)C1)C5=NC=CN=C5,O=C(OCC)C(OC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=CC32,O=C1C=2C=CC=CC2N3C(=O)CCC3(C(=O)NC4=CC=C(OC)C(OC)=C4)N1C,O=C1C(OC=2C1=CC=C(OCC=3C=CC=CC3)C2C)=CC4=CN(C=5C=CC=CC45)C,O=C1C=CC=2C=C(C=C3C2C1=C(C=4C=CC=C(OC)C4CO)N3C=5C=CC=CC5)C,O=C(O)C1=CC=C(C=C1)CNCC2N3C=4C=CC(=CC4N=C3COC2)C(=O)OC,O=C1C(OC2=CC(OCC=3C=CC=CC3)=CC=C21)=CC4=CN(C=5C=CC=CC45)CC,O=C(OC)C=1C=CC2=C(N=C3N2C(COC3)CNCC4=CC=C5OCOC5=C4)C1,O=C1OC2=C(C(OCC(=O)NC3=NC=CC=N3)=CC=4OC(C)(C)CCC42)C(=C1)C,O=C1N(C2=CC=C(OC)C=C2)C(=O)C3C1C4C=5C=CC=CC5C3(C=6C=CC=CC64)C,O=C1N(C(=O)C2C1C3C=4C=CC=CC4C2(C=5C=CC=CC53)C)C=6C=CC=CC6OC,O=C(OCC(=O)NCC1=CC=C(C=C1)N(C)C)CN2C(=O)C(=O)C=3C=CC=CC32,O=C1C=2C=C(OCC(=O)NC3=CC=C(OC)C(OC)=C3)C=CC2N=C4N1CCC4,O=C(OC1CC2C(=CNC(=O)C2C1C)C(=O)OC)C3=CN=C(C=4C=NC=CC34)C,O=C(NCC1=NC=2C=CC=CC2N1)COC=3C=C(O)C4=C(OC(C)(C)CC4=O)C3,O=C(C=1OC=2C=CC(F)=CC2C1C)C3=CC=4C=C(OC)C(OC)=CC4CCN3C,O=C1C=2C=CC=CC2N3C(=O)CCC3(C(=O)NC=4C=C(OC)C=C(OC)C4)N1C,O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)C4=CC=C(OC)C(OC)=C4,O=[N+]([O-])C=1C=CC=C(C1)NCC#CC2C3=C(OC)C=4OCOC4C=C3CCN2C,O=C(OC1CCC=2C(OC)=C3C=COC3=NC2C1(OC)CCC(Cl)(C)C)C,O=C1OC=2C=C3OC(C)(C)CCC3=CC2C(=C1CC(O)=NC=4C=CC=CC4F)C,O=C1C=2NC3=CC(OC)=C(OC)C=C3C2N=CN1CC4=CC=C(OC)C(OC)=C4,O=C1C=2NC3=CC(OC)=C(OC)C=C3C2N=CN1CC=4C=C(OC)C=C(OC)C4,O=C1C=CC=C2N1CC3CC2CN4C5=CC=C(C=C5CC(C(=O)OC)C43)[N+](=O)[O-],O=C1C(OC=2C1=CC=C([O-])C2C[NH+]3CCN(C)CC3)=CC4=CC=CC(=C4)[N+](=O)[O-],O=C1C(OC=2C1=CC=C([O-])C2C[NH+]3CCN(C)CC3)=CC4=CC=C(C=C4)[N+](=O)[O-],O=C(NC1=CC(OC)=C(OC)C(OC)=C1)C=2C=CC3=C(N=C4N(C3=O)CCC4)C2,O=C(N)C1=NC(C=2N=C(SC2)CCCCC(O)(C)C)=C(OC)C(OC)=C1O,O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)COC=4C=CC=CC4OC,O=C(N1CC2=CC(OC)=C(OC)C=C2CC1)CN3C=CC=4C3=CC=CC4[N+](=O)[O-],O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)COC4=CC=C(OC)C=C4,O=C1C(=CC=C2N1CC3CN(C(=O)CC4=CC=C5OCCC5=C4)CC2C3)[N+](=O)[O-],O=C1C(=CC=C2N1CC3CN(C(=O)CC4=CC=C5C(OCC5)=C4)CC2C3)[N+](=O)[O-],N#CC1=CC=CC(=C1)S(=O)(=O)NC2COC(CN3CCCC3COC)C2O,O=C1C=2C=C(OCC(=O)NC3=CC=C(OC)C=C3OC)C=CC2N=C4N1CCC4,O=C1C=2C=C(OCC(=O)NC=3C=C(OC)C=C(OC)C3)C=CC2N=C4N1CCC4,O=C1C(OC=2C1=CC=C3OCN(CC32)C4CC4)=CC=5C=CC(=CC5)C=6C=CC=CC6,O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)C4=CC=C(OC)C=C4OC,O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)C=4C=C(OC)C=C(OC)C4,O=C1C=2C=C(OCC(=O)NC3=CC(OC)=CC=C3OC)C=CC2N=C4N1CCC4,O=C(OC1C(O)CCOC1C)C=2C=C(OC)C(OC)=CC2N=C(O)C(OC)=C,O=C(OC1CCOC(C)C1O)C=2C=C(OC)C(OC)=CC2N=C(O)C(OC)=C,O=C(NC1=CC=C2NC(=O)C3N(C(=O)C2=C1)CCC3)C=4C(OC)=CC=CC4OC,O=C1N2CCN(CC2CN1C3CCOCC3)S(=O)(=O)C4=CC=C(OC)C=C4,O=S(=O)(C1=CC=C(OCC2CC(NCC3=NC=CN3C)C(O)C2O)C=C1)C,O=C(OC=1C=2C=C(C=CC2NC1CO)CC(C)C)C3OC(O)(CO)C(O)C3O,O=C(N1CC=2NC=3C=CC=CC3C2CC1)C4CCN(C5=NN=C(Cl)C=C5)CC4,[N-]=[N+]=CC(=O)CCC(N=C(O)C(N=C(O)C(N)C)CCC(=O)C=[N+]=[N-])C(=O)O,O=C(NC1=CC=C(C=C1)C(=O)C2=NC=CN2C)C3=CC(OC)=C(OC)C(OC)=C3,O=C(N)C(NC(=O)C1=CC(NC(=O)C=2SC=CC2)C(O)C(O)C1)CC(C)C,FC1=CC=C(C=C1)N2N=C(C(=C2C)C3C=CC(NCC=4C=CC=C(Cl)C4)C3)C
840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840,840
0.9146769350819488,0.8774760943972914,0.8721281996578666,0.8643275117258497,0.8637162690245159,0.8606899935681523,1.0,0.9969999289289793,0.8282645353900657,0.8291307331046045,0.8223218013097217,0.815580747762919,0.8094412398330041,0.7995952931643726,0.8094256438729263,0.80951963582086,0.8037960869269354,0.7916014127804368,0.7920521619513162,0.7711176949465022,0.773471821785401,0.7790894329426019,0.7795034227833516,0.8062172142330153,0.7707717110403715,0.7698459731745987,0.7594564620196548,0.756345989197222,0.7561855659809693,0.7566599418348275,0.7270655182089844,0.7320104890183804,0.7300110857820304,0.8792856688570306,0.7446818635255098,0.7204570329443732,0.8774090659654014,0.7203499940431034,0.7256511726971323,0.704335956625667,0.7039158602584876,0.7042699460360204,0.6989862490104449,0.6886110791820201,0.6942878814325564,0.6938087889108353,0.6800510983617721,0.676007403280285,0.6779164649376572,0.6793397976958844,0.6925803025394639,0.6634794298083665,0.6634075013385868,0.6601589113428538,0.6875759259232124,0.6899791182660444,0.6522373185696093,0.6358707992900663,0.6348911986120547,0.6400810080864725,0.6295189106776815,0.633112528284039,0.6331604502948724,0.6164500195247404,0.6302001771774768,0.628737205797619,0.6368170943847404,0.6060268316128294,0.6062518762134069,0.6079272580378724,0.5976340358282586,0.5974052298733843,0.59017643724333,0.5707905569883426,0.5690873570750509,0.5664214915051828,0.5482130924261077,0.5323837049688149,0.5336750423631901,0.5044000133259899,0.5036685918319371
1.0,0.781204538833282,0.711960351306246,0.6055678684191057,0.5469183086403115,0.5400955381307411,0.5236917156034762,0.4935923142759257,0.4865614572593417,0.4687524377655593,0.4533462727418817,0.4092816216592077,0.4027899816931459,0.2196112198919959,0.1760170325600426,0.175306429088229,0.153679627457857,0.1534834447327583,0.1532475930634824,0.1182006023764036,0.0737432175230679,0.0737432175230679
InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17),InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17),InChI=1S/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3,InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15),InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16),InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18),InChI=1S/C13H13N3O2/c1-9-2-4-10(5-3-9)15-13-7-6-11(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3,InChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h7H,4-5H2,1-3H3,(H3,11,13,16),InChI=1S/C18H13N/c1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16/h1-12,19H,InChI=1S/C13H13N3O2/c1-17-11-7-10(9-15-18-2)16-13(8-11)12-5-3-4-6-14-12/h3-9H,1-2H3,InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18),InChI=1S/C18H13N/c19-18-11-14-9-12-5-1-2-6-13(12)10-17(14)15-7-3-4-8-16(15)18/h1-11H,19H2,InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3,InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/p-1,InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2,InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15),InChI=1S/C13H13N3O2/c1-18-8-2-3-11-9(6-8)12-10(7-16-11)13(17)15-5-4-14-12/h2-3,6-7,14H,4-5H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-18-10-4-2-3-8-11-9(7-16-12(8)10)13(17)15-6-5-14-11/h2-4,7,14H,5-6H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-15-9-7-14-16(2)12(9)13(17)8-5-4-6-10(18-3)11(8)15/h4-7H,1-3H3,InChI=1S/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3/p-1,InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,18H,7-8H2,1-2H3/p-1
243.100776656,243.100776656,243.100776656,243.104147784,243.100776656,243.100776656,243.100776656,243.104147784,243.104799416,243.100776656,243.100776656,243.104799416,243.100776656,243.09864515991,243.100776656,243.104147784,243.100776656,243.100776656,243.100776656,243.100776656,243.10266791991,243.10266791991
CNP0362548,CNP0082118,CNP0296088,CNP0318325,CNP0392674,CNP0369133,CNP0281878,CNP0164731,CNP0095267,CNP0077764,CNP0190832,CNP0277783,CNP0396599,CNP0036028,CNP0212303,CNP0417174,CNP0246814,CNP0398844,CNP0399314,CNP0246120,CNP0116489,CNP0143589
C13H13N3O2,C13H13N3O2,C13H13N3O2,C10H17N3O2S,C13H13N3O2,C13H13N3O2,C13H13N3O2,C10H17N3O2S,C18H13N,C13H13N3O2,C13H13N3O2,C18H13N,C13H13N3O2,C10H15N2O5-,C13H13N3O2,C10H17N3O2S,C13H13N3O2,C13H13N3O2,C13H13N3O2,C13H13N3O2,C15H15O3-,C15H15O3-
nan,nan,Pyrrolopyrimidines,nan,nan,Triazines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan
O=C1NC(C(=O)NC1)CC2=CNC=3C=CC=CC32,O=C1N=C(OC1C(C2=CNC=3C=CC=CC32)C)N,O=C1C=2NC3=CC=C(C=C3C2N=CN1CCO)C,O=C1NC2CSC(CCCCC(=O)N)C2N1,N1=CNC2=C1CCNC2C3=CC=C4OCOC4=C3,O=C1N=C2C=3C=CC=CC3CC(N2C(=O)N1)(C)C,O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2)C)C(N)=C1,O=C1OC(C)(C)CC1CC(=NNC(=S)N)C,C=1C=CC(=CC1)C=2C=CC=C3C=4C=CC=CC4NC23,N(OC)=CC1=NC(=CC(OC)=C1)C2=NC=CC=C2,O=C(NCC1=NC(=CC(O)=C1)C2=NC=CC=C2)C,NC1=CC2=CC=3C=CC=CC3C=C2C=4C=CC=CC14,O=C1C=2OC3=NC(=CC(=C3C2N=CN1CC)C)C,O=C([O-])CCC(NC(=O)C1CCC[NH2+]1)C(=O)[O-],O=C1C(=N)C=C2C3=C1NC=C3CC4OCCCN24,O=C([O-])C(CC1=CN=C(SC)N1)[N+](C)(C)C,O=C1NCCNC=2C1=CN=C3C=CC(OC)=CC32,O=C1NCCNC=2C1=CN=C3C=C(OC)C=CC32,O=C1NCCNC=2C1=CN=C3C(OC)=CC=CC32,O=C1C=2C=CC=C(OC)C2N(C=3C=NN(C13)C)C,O=C1C([O-])=C(C(=O)C=2C=CC=CC12)CCCCC,O=C1C([O-])=C(C(=O)C=2C=CC=CC12)CCC(C)C
309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309
1.0,0.7664052545786083,0.7178164825797233,0.6331570484535773,0.6084490458526453,0.5985231658350209,0.5903824679477867,0.5687486783677302,0.5766221434248541,0.5668393022448592,0.5652041956785059,0.5273611550428208,0.5472525855155208,0.47565660231666,0.44399414312862145,0.43986266573415284,0.44374723112082903,0.44616435463617915,0.4433569989119705,0.4199520362126162,0.39130453590672076,0.3919077960727518
1.0,0.9870698164638386,0.9683949119124208,0.9683949119124208,0.8148141267020256,0.7401580440091345,0.7168922276432673,0.64256953209242,0.626840251618471,0.6151529368919374,0.5817256679325773,0.5793000180723827,0.5490610744155989,0.5320444475170264,0.3978468074777127,0.3315244845118693,0.2217560008392716,0.2130026626702757,0.2075747514462899,0.2006511478021199,0.197152600387415,0.1171968346724635,0.1171968346724635,0.1171968346724635,0.1156880497067345,0.0598135927306281
InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22),InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22),InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22),InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22),InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22),InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19),InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21),InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3,InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2,InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3,InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2,InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3,InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3,InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1,InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2,InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3,InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21),InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3
299.163376912,299.163376912,299.163376912,299.163376912,299.16337691200005,299.163376912,299.163376912,299.1667480400001,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16417101609,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16674804
CNP0381671,CNP0354978,CNP0171392,CNP0400604,CNP0315986,CNP0394608,CNP0365183,CNP0415805,CNP0241191,CNP0013060,CNP0005913,CNP0384517,CNP0013068,CNP0013990,CNP0239663,CNP0278786,CNP0396818,CNP0288628,CNP0092476,CNP0406868,CNP0414364,CNP0055215,CNP0205468,CNP0373584,CNP0167188,CNP0012167
C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C19H23O3+,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan
O=C1NCCCC1C(=O)NC(C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)CC,O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1C,O=C(NC(C)C)N(C)CC1=CC=2C=CC=C3C2N(C1=O)CC3,O=C(O)C1NC2(C=3NC=4C=CC=CC4C3C1)CCN(C)CC2,O=C1NC2CSC(CCCCC(=O)NCC(C)C)C2N1,O=C(NC)C(C=1C=CC=CC1)N2CCCC2C(=O)NCC#C,OC1CN(CC=2C=CC=CC2C)C(C3=NC(=NO3)C4CC4)C1,OCC1C(O)CC(N)C1CC2=NC(=NC=C2)C=3C=CC=CC3,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=C(C4)C)C1,OC1CN(CC2CC2)C(C3=NC(=NO3)CC=4C=CC=CC4)C1,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C(C)(C)C)C2,N=1N=C(N2C1C=3C=C(OC)C(OC)=CC3CC24CCCC4)C,O=C(NCCC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCC3)C1,O=C(NC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCCCC3)C1,O=C1C=2C(=NO)CC3C4=CC=CN4CCN3C2CC(C)(C)C1,O=C1C=CC=2C=CC(OCC=C(C)CCC=C(C)C)=CC2[OH+]1,O=C(N1CCCCC1C=2C=NC=CC2)CC=3C(=NOC3C)C,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC3)C4CCOCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)C4CCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)CC4CC4,N=1N=C(OC1C=2C=CC=CC2OC)C3CN(CC3)CC4CC4,O=C1NC=2C=CC=CC2NC=3C(=O)N(CC13)CCCCCC,O=S(=O)(NCC1N2CCC(C1)C(CN(C)CC#C)C2)C
515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515
1.0,0.8957439262469509,0.9571379871376936,0.9571379871376936,0.6207845449731885,0.5908837138567176,0.6918547117281401,0.5527667325772128,0.5947271866236189,0.5315846243858857,0.5226833996496081,0.5230740911834226,0.5094937366445274,0.5039548970676704,0.45167876733750245,0.45416292684999915,0.41073264609095844,0.4050064284658558,0.37556303556333187,0.41611858804470253,0.39181569602854943,0.36341837829013846,0.36324434777208175,0.3631588659991578,0.36414999986405294,0.3245949300594267
1.0,0.9889688113963944,0.9747680136436848,0.9560266083896072,0.9072247470583178,0.8806505897147854,0.8806505897147854,0.7499476775355706,0.7424984100894806,0.7403107627909814,0.7324818329861575,0.7311157950423753,0.724134741052189,0.719196333550937,0.7157057320859017,0.701500325922771,0.665956087165767,0.6322003991686405,0.6294129277605605,0.6208829758955113,0.6138250657619178,0.6064725766219925,0.4768489304879726,0.40623231694911,0.351702847498807,0.2734529888743437,0.23969445881211,0.2304472805527072,0.2164378584844412,0.2143880955612735,0.1369083359819465
InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20),InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20),InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3,InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3,InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3,InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3,InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21),InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3,InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21),InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18),InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H,InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21),InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3,InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3,InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2,InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2,InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3,InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1,InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1,InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20),InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3
283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.136099544,283.136099544,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.136099544,283.132076784,283.135447912,283.136099544,283.132076784,283.132076784,283.132076784,283.135447912,283.135447912,283.133906624,283.132076784,283.13018552009004,283.13396804791006,283.132076784,283.132076784
CNP0353848,CNP0231235,CNP0256966,CNP0164818,CNP0407948,CNP0050716,CNP0127762,CNP0368413,CNP0400343,CNP0274203,CNP0379587,CNP0271524,CNP0192515,CNP0261539,CNP0310655,CNP0333616,CNP0264654,CNP0073675,CNP0358049,CNP0171350,CNP0382239,CNP0362771,CNP0010703,CNP0007640,CNP0007708,CNP0238339,CNP0343493,CNP0027441,CNP0086001,CNP0373844,CNP0121264
C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C21H17N,C21H17N,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C21H17N,C16H17N3O2,C13H21N3O2S,C21H17N,C16H17N3O2,C16H17N3O2,C16H17N3O2,C13H21N3O2S,C13H21N3O2S,C15H22ClNO2,C16H17N3O2,C14H15N6O+,C18H19O3-,C16H17N3O2,C16H17N3O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NCC=1OC=CC1)C(N)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N(C1=CC)C)CC2=CNC=3C=CC=CC32,O=C1C(=CC)NC(=O)C(N1C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N2CCCC12)CC3=CNC=4C=CC=CC43,O=C1NC2(NC(=O)C1C(C3=CN(C=4C=CC=CC43)C)C2)C,C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=C4C=CC(=CN4C3)C,C=1C=CC(=CC1)C2=CC=C(C=C2)C=3C=C4C=C(C=CN4C3)C,O=C1N(C(=O)C2N1CC=3NC=4C=CC=CC4C3C2)CCC,O=C1N(C(=O)C(N2CC=3NC=4C=CC=CC4C3CC2)C1)C,O=C(N)C1=CC2(O)C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1N2C(C=3NC=4C=CC=CC4C3CC2C(=O)N(C)C1)C,O=C1N2CCC=3C=4C=CC=CC4NC3C2(C(=O)N(C)C1)C,O=C1NCC(=O)N2C1CC=3C=4C=CC=CC4NC3C2(C)C,O=C1C=2NC3=CC=C(C=C3C2N=CN1CC4OCCC4)C,O=C(N)C(=NO)CC1=CNC=2C(=CC=CC12)C=CC(=C)C,N=C(O)C1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,C(=NC1=CC=C(C=C1)C)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C(N)C=1C=CC=CC1NC(=O)NCCC=2C=CC=CC2,O=C1NC2CSC(CCCCC(=O)NC3CC3)C2N1,N=1C(=CC=CC1C=CC=2C=CC=CC2)C=CC=3C=CC=CC3,O=C(NCCCO)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,[O-][N+]1=C(NC(C)(C)C1(O)C=2C=CC=CC2)C=3C=NC=CC3,N=1N=C(OC1C)C2CN(CC=3OC=4C=CC=CC4C3)CC2,OC1CN(CC2=NC(=CS2)C3(O)CCNCC3)CC1,OC1(C=2N=C(SC2)CN3CCOCC3)CCNCC1,O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C4CC4,N=1C=CN(C1)C=2N=CC(=CC2)C3=NOC(=N3)C4CCC[NH2+]4,O=C([O-])C1C=2C(=CC=CC2C3CCC4(O)C(=C)CC13C4)C,O=C(NC1=CC=C(C=C1)N(NC=2C=CC=CC2)C(=O)C)C,O=C1C(OC)=CC=2C=CN=C3C(=CN=C1C32)NCC(C)C
439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439
0.4576476617015446,0.83014716431059,0.5732026811963931,1.0,0.4599480711035334,0.37033652283937324,0.3698437322303842,0.4099826430709849,0.3941155467234008,0.3830224419432752,0.41701508314095737,0.37808279176268494,0.44660195396881086,0.3457447802607169,0.38730655917520357,0.37264564376568116,0.31552022861317014,0.32010957457275924,0.3302289790785047,0.3101875552767746,0.3249787567648514,0.3319222105498997,0.2895498551594914,0.26988180711612647,0.2591669718796085,0.24427933216589698,0.2504569363690205,0.23756968646135815,0.23244282833728175,0.2236032119079007,0.22013652207800213
1.0,0.873982154856152,0.8108063423774061,0.0862788914114857,0.0665491404232848,0.0595780565895772,0.058959668392851
InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,18H,3-13H2,1-2H3,InChI=1S/C14H30N2O2/c1-15(2,17)13-9-5-7-11-14(16(3,4)18)12-8-6-10-13/h13-14H,5-12H2,1-4H3,InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3,InChI=1S/C19H30/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19H,3-4,6,9,12,15,18H2,1-2H3,InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3,InChI=1S/C19H30/c1-13-5-4-9-18(3)16(13)8-10-19-11-14(2)15(12-19)6-7-17(18)19/h13,15-17H,2,4-12H2,1,3H3,InChI=1S/C19H30/c1-13-10-11-19-16(14-6-4-5-7-14)9-8-15(12-17(13)19)18(19,2)3/h14-16H,4-12H2,1-3H3
258.2307282,258.2307282,258.2307282,258.23475096,258.23475096,258.23475096,258.23475096
CNP0325141,CNP0192220,CNP0301149,CNP0286634,CNP0187538,CNP0254332,CNP0353278
C14H30N2O2,C14H30N2O2,C14H30N2O2,C19H30,C19H30,C19H30,C19H30
nan,nan,nan,nan,nan,Prenol lipids,nan
O=NN(O)CCCCCCCCCCCC(C)C,[O-][N+](C)(C)C1CCCCC(CCCC1)[N+]([O-])(C)C,[O-][N+](=NO)CCCCCCCCCCCC(C)C,C(=CCC=CCC=CCCC)CC=CCC=CCC,C=1C=CC2=C(C1)CCCC2CCCCCCCCC,C=C1CC23CCC4C(C)CCCC4(C)C3CCC1C2,C1(=C2CC3CCC(C4CCCC4)C2(CC1)C3(C)C)C
456,456,456,456,456,456,456
1.0,0.9368903974948642,0.9027142861018339,0.5303194055421396,0.5352789091628616,0.5165710993708245,0.5168829898396261
1.0,0.9801111681524602,0.9726476762629684,0.9596057075721928,0.9499120783874344,0.9395192574513151,0.7834268329302807,0.6324407813684777,0.5949943805056885,0.5936425214376034,0.5822021510445071,0.553363034420804,0.5214717454942289,0.5106860513440212,0.4988998952748197,0.4982164895809212,0.4544814439445347,0.4505128312642844,0.2357837211873875,0.2178479483273872,0.2145318702717344,0.1974623445407345,0.1618507347775357,0.1604722276333023,0.1604722276333023,0.0522542335686731
InChI=1S/C16H19N3O2/c1-10(2)14-15(20)19(16(21)18-14)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,21),InChI=1S/C16H19N3O2/c20-15-13(5-3-8-17-15)16(21)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,19H,3,5,7-9H2,(H,17,20)(H,18,21),InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20),InChI=1S/C16H19N3O2/c1-18-14-8-19(9-15(14)21-10-16(18)20)7-11-6-17-13-5-3-2-4-12(11)13/h2-6,14-15,17H,7-10H2,1H3,InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21),InChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20),InChI=1S/C16H19N3O2/c1-12-10-15(13-4-2-3-5-14(13)17-12)18-16(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,18,20),InChI=1S/C16H19N3O2/c1-11-3-5-12(6-4-11)8-19-9-14-13(17-10-18-14)7-15(19)16(20)21-2/h3-6,10,15H,7-9H2,1-2H3,(H,17,18),InChI=1S/C16H19N3O2/c1-10-2-5-13-14(6-10)19-12(8-21-9-15(19)18-13)7-17-16(20)11-3-4-11/h2,5-6,11-12H,3-4,7-9H2,1H3,(H,17,20),InChI=1S/C16H19N3O2/c1-10-3-2-4-13-15(10)18-14-9-21-8-12(19(13)14)7-17-16(20)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,17,20),InChI=1S/C21H19N/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)21(22-19)17-10-6-3-7-11-17/h2-14,20-22H,1H3,InChI=1S/C16H19N3O2/c20-13-8-14(16-17-15(18-21-16)12-6-7-12)19(10-13)9-11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2,InChI=1S/C13H22N2O5/c1-8(11(17)18)14-10(16)9-6-5-7-15(9)20-12(19)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,17,18)/p-1,InChI=1S/C16H19N3O2/c1-2-6-14-17-18-15(21-14)13-9-10-19(11-13)16(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,InChI=1S/C16H19N3O2/c17-12-13-6-2-3-7-14(13)18-15(20)19-10-11-21-16(19)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,20),InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C16H19N3O2/c1-9(2)5-6-19-8-17-13-12-7-10(3)11(4)18-15(12)21-14(13)16(19)20/h7-9H,5-6H2,1-4H3,InChI=1S/C16H19N3O2/c20-13-8-14(19(10-13)9-11-6-7-11)16-17-15(18-21-16)12-4-2-1-3-5-12/h1-5,11,13-14,20H,6-10H2,InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20),InChI=1S/C16H19N3O2/c1-12(20)21-16-17-15(13-8-4-2-5-9-13)18-19(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3,InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3,InChI=1S/C16H19N3O2/c1-19-9-14(18-10-19)13-8-17-16(20)12(13)7-11-5-3-4-6-15(11)21-2/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,17,20),InChI=1S/C16H19N3O2/c1-16(2,3)14-10-17-12(9-18-14)15(20)19-11-7-5-6-8-13(11)21-4/h5-10H,1-4H3,(H,19,20),InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3,InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3,InChI=1S/C14H18F3N3/c15-14(16,17)11-6-13(20-12(18)19-11)9-2-7-1-8(4-9)5-10(13)3-7/h6-10H,1-5H2,(H3,18,19,20)
285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.151749608,285.147726848,285.14559535191006,285.147726848,285.147726848,285.14772684800005,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.145282236
CNP0380082,CNP0380601,CNP0202401,CNP0003728,CNP0042094,CNP0004542,CNP0320286,CNP0172635,CNP0070250,CNP0313224,CNP0233716,CNP0064370,CNP0039560,CNP0013943,CNP0025164,CNP0395369,CNP0396605,CNP0012805,CNP0401003,CNP0029191,CNP0394726,CNP0300216,CNP0091262,CNP0135417,CNP0177298,CNP0029879
C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C21H19N,C16H19N3O2,C13H21N2O5-,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C14H18F3N3
nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Benzimidazoles,Stilbenes,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,Organonitrogen compounds
O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)C(C)C,O=C(NCCC1=CNC=2C=CC=CC21)C3C(=O)NCCC3,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)C,O=C1N(C)C2CN(CC3=CNC=4C=CC=CC43)CC2OC1,O=C(NC(C(=O)NC1CC1)CC2=CNC=3C=CC=CC32)C,O=C1NC2CN(CC3=CN(C=4C=CC=CC43)C)CC2OC1,O=C(NC1=CC(=NC=2C=CC=CC21)C)CN3CCOCC3,O=C(OC)C1N(CC2=CC=C(C=C2)C)CC=3N=CNC3C1,O=C(NCC1N2C=3C=C(C=CC3N=C2COC1)C)C4CC4,O=C(NCC1N2C3=CC=CC(=C3N=C2COC1)C)C4CC4,C=1C=CC(=CC1)C2NC3=CC=C(C=C3C2C=4C=CC=CC4)C,OC1CN(CC=2C=CC=CC2)C(C3=NC(=NO3)C4CC4)C1,O=C([O-])C(NC(=O)C1N(OC(=O)C(C)(C)C)CCC1)C,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)CCC)C2,N#CC=1C=CC=CC1NC(=O)N2CCOC23CCCCC3,O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1,O=C1C=2OC3=NC(=C(C=C3C2N=CN1CCC(C)C)C)C,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=CC4)C1,O=C(NCCC=1N=CNC1)CCC2=CC=C3OCCC3=C2,O=C(OC1=NC(=NN1C=2C=CC=CC2)C3CCCCC3)C,O=C1C=2C=C3C(=NC2N=CN1CC(=C)C)CC(OC3)(C)C,O=C1NCC(C=2N=CN(C2)C)C1CC=3C=CC=CC3OC,O=C(NC=1C=CC=CC1OC)C2=NC=C(N=C2)C(C)(C)C,O=C1N(C)CC(C=2N=CN(C2)C)C1C(O)C=3C=CC=CC3,O=C1N(C)CC(C2=CN=CN2C)C1C(O)C=3C=CC=CC3,FC(F)(F)C=1N=C(N)NC2(C1)C3CC4CC(C3)CC2C4
491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491
0.9362070339333491,1.0,0.9814623292955534,0.7236352683411588,0.9374917856264325,0.7190964361519774,0.6292119254689369,0.5743110270143142,0.5599515952827523,0.5613915003875787,0.5312337824671352,0.5431824203159157,0.5599701224995457,0.5292095899539603,0.5143552571467788,0.5436555872161356,0.5040292905227329,0.507620973014256,0.45398973762455014,0.40651915298909524,0.4291976088313228,0.44575328405449255,0.3893236226483516,0.4467496471208613,0.4414807717920358,0.347049694220768
1.0,0.9696784858731532,0.9696784858731532,0.964355893848144,0.9077587191699245,0.733306067170632,0.6916856344069122,0.663196906384441,0.6274099258497761,0.5660570496542368,0.5522548788096839,0.5316121934128362,0.518543934569274,0.4853270803495336,0.4030979767929897,0.1759704744852833,0.1297746200390074,0.0839534190949268,0.0839534190949268,0.0839534190949268,0.0822558062293659,0.0818209375839652,0.0760010387054819,0.0594736566173895,0.0477752420678028,0.0
InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22),InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22),InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22),InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22),InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22),InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21),InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19),InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3,InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2,InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3,InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2,InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3,InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3,InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21),InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2,InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3,InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1,InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3
299.16337691200005,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.1667480400001,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16417101609,299.16674804
CNP0315986,CNP0171392,CNP0400604,CNP0354978,CNP0381671,CNP0394608,CNP0365183,CNP0241191,CNP0415805,CNP0384517,CNP0005913,CNP0013060,CNP0013990,CNP0013068,CNP0239663,CNP0278786,CNP0406868,CNP0055215,CNP0205468,CNP0373584,CNP0167188,CNP0396818,CNP0414364,CNP0288628,CNP0092476,CNP0012167
C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C19H23O3+,C14H25N3O2S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan
O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)CC,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CC(C)C,O=C1NCCCC1C(=O)NC(C)CC2=CNC=3C=CC=CC32,O=C(NC(C)C)N(C)CC1=CC=2C=CC=C3C2N(C1=O)CC3,O=C(O)C1NC2(C=3NC=4C=CC=CC4C3C1)CCN(C)CC2,O=C(NC)C(C=1C=CC=CC1)N2CCCC2C(=O)NCC#C,O=C1NC2CSC(CCCCC(=O)NCC(C)C)C2N1,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=C(C4)C)C1,OCC1C(O)CC(N)C1CC2=NC(=NC=C2)C=3C=CC=CC3,OC1CN(CC=2C=CC=CC2C)C(C3=NC(=NO3)C4CC4)C1,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C(C)(C)C)C2,OC1CN(CC2CC2)C(C3=NC(=NO3)CC=4C=CC=CC4)C1,N=1N=C(N2C1C=3C=C(OC)C(OC)=CC3CC24CCCC4)C,O=C(NCCC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCC3)C1,O=C(N1CCCCC1C=2C=NC=CC2)CC=3C(=NOC3C)C,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)C4CCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)CC4CC4,N=1N=C(OC1C=2C=CC=CC2OC)C3CN(CC3)CC4CC4,O=C1NC=2C=CC=CC2NC=3C(=O)N(CC13)CCCCCC,O=C(NC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCCCC3)C1,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC3)C4CCOCC4,O=C1C=2C(=NO)CC3C4=CC=CN4CCN3C2CC(C)(C)C1,O=C1C=CC=2C=CC(OCC=C(C)CCC=C(C)C)=CC2[OH+]1,O=S(=O)(NCC1N2CCC(C1)C(CN(C)CC#C)C2)C
501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501
0.7135753845084462,0.9898762632454092,0.9898762632454092,0.9181087078753463,1.0,0.6140544368494679,0.7096658915462062,0.6321036087043657,0.5717994012549147,0.5418109194879027,0.5353221528065396,0.5255890466433079,0.5218890797271353,0.5097941993571424,0.47453071808010006,0.41982878529204654,0.41009976459946224,0.36957437438407403,0.36939910248925495,0.3693088891283328,0.36991537400519936,0.38052931732796486,0.36758844130432483,0.36931381691282616,0.3366362902346379,0.3194510831050798
1.0,0.9022089928057364,0.8901259982313442,0.7210301658287172,0.7210301658287172,0.7210301658287172
InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15),InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15),InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
212.15247788,212.15247788,212.15247788,212.15247788,212.15247788,212.15247788
CNP0431172,CNP0036364,CNP0401878,CNP0105788,CNP0314090,CNP0320790
C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2
nan,nan,nan,nan,nan,nan
O=C1NC(C(=O)NCCCC1)CC(C)C,O=C(O)N1CCC(N2CCCCC2)CC1,O=C1NC(C(=O)N1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1CC(C)C)C(C)C,OC1=NC(C(O)=NC1C(C)C)C(C)(C)C,O=C1NC(C(=O)NC1C(C)C)C(C)CC
492,492,492,492,492,492
1.0,0.8235860216907436,0.8271994771146817,0.932730946578071,0.9322036860002533,0.932730946578071
1.0,0.9935780299749192,0.9935780299749192,0.992359829850611,0.9555604031627613
InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
226.168127944,226.168127944,226.168127944,226.168127944,226.168127944
CNP0085830,CNP0165802,CNP0166513,CNP0003770,CNP0278261
C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2
nan,nan,nan,nan,nan
O=C1NCCCCCC(=O)NCCCCC1,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NC(C(=O)NC1C(C)CC)C(C)CC
563,563,563,563,563
0.6861720481844301,1.0,1.0,0.5805634964140075,0.9909148273413522
1.0,0.7361144277200782,0.6454626895422649,0.6454626895422649,0.6405267993637062
InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
226.168127944,226.168127944,226.168127944,226.168127944,226.168127944
CNP0085830,CNP0003770,CNP0165802,CNP0166513,CNP0278261
C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2
nan,nan,nan,nan,nan
O=C1NCCCCCC(=O)NCCCCC1,O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1C(C)CC)C(C)CC
542,542,542,542,542
0.8405779052095611,0.6878930112339421,1.0,1.0,0.9986672698197642
1.0,0.9741985922991986,0.705849363667647,0.7050960130816445,0.7050960130816445,0.6986658521492758,0.5834408561015193,0.5305063157500869,0.5192293149390351,0.4770719422956608,0.4579478744742386,0.4573711653399604,0.4193622335922487,0.3190526963828504,0.3190526963828504
InChI=1S/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H2,12,13,14,15),InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15),InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16),InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16),InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16),InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3,InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14),InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16),InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3,InChI=1S/C11H12N2O3/c1-13-6-12-8-5-10(16-3)9(15-2)4-7(8)11(13)14/h4-6H,1-3H3,InChI=1S/C11H12N2O3/c1-12-9-5-3-2-4-8(9)10(15)13(6-7-14)11(12)16/h2-5,14H,6-7H2,1H3,InChI=1S/C11H12N2O3/c1-15-9-3-6-7(4-10(9)16-2)13-5-8(14)11(6)12/h3-5,14H,1-2H3,(H2,12,13),InChI=1S/C11H12N2O3/c1-7(8(2)14)12-13-10-6-4-3-5-9(10)11(15)16/h3-6,13H,1-2H3,(H,15,16),InChI=1S/C11H12N2O3/c1-8(7-9(2)14)12-10-3-5-11(6-4-10)13(15)16/h3-7,12H,1-2H3,InChI=1S/C11H12N2O3/c1-8(6-9(2)14)12-10-4-3-5-11(7-10)13(15)16/h3-7,12H,1-2H3
220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244
CNP0154490,CNP0194128,CNP0199786,CNP0230530,CNP0403850,CNP0376144,CNP0191500,CNP0326185,CNP0261407,CNP0395684,CNP0398652,CNP0217877,CNP0183420,CNP0067609,CNP0194396
C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3
nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives
O=C1NC(=O)C(N1)(C2=CC=C(OC)C=C2)C,O=C1NC(C(=O)NC1)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC=C(O)C21,O=C(O)C(N)CC1=CNC=2C=C(O)C=CC21,O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21,O=C(OC)C=1NC=2C=CC=C(OC)C2C1N,O=C(OC)C1=CN=CC2=C1CC(=O)NC2C,O=C(O)C(N)CC1C(=O)NC=2C=CC=CC21,O=C1N(C2=CC=3OCCOC3C=C2C1N)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1C,O=C1C=2C=CC=CC2N(C(=O)N1CCO)C,OC1=CN=C2C=C(OC)C(OC)=CC2=C1N,O=C(O)C=1C=CC=CC1NN=C(C(=O)C)C,O=C(C=C(NC1=CC=C(C=C1)[N+](=O)[O-])C)C,O=C(C=C(NC1=CC=CC(=C1)[N+](=O)[O-])C)C
167,167,167,167,167,167,167,167,167,167,167,167,167,167,167
0.7557077184535012,1.0,0.6036717957125685,0.6043486436414917,0.6093845546325913,0.5889666666888504,0.5479455017300787,0.5473824530247399,0.538847739306891,0.5103203524989184,0.4980429056685643,0.5034578807689226,0.493382670678787,0.4522627887675734,0.45166670197559383
1.0,1.0
InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)
,
CCMSLIB00000211284,CCMSLIB00000211284
,
Carboxylic acids and derivatives,Carboxylic acids and derivatives
CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O,CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
388,388
1.0,1.0
1.0,0.7637298759586976,0.7450540605992078,0.719724309351853,0.6934964115877236,0.6846552911049435,0.6532543502141274,0.5986967181526964,0.5716841830754775,0.5646481170464963,0.0
InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17),InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16),InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13),InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3,InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16),InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2,InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16),InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)
234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.103813436,234.100442308,234.100442308,234.100442308,234.100442308,234.102095718
CNP0302742,CNP0002348,CNP0367180,CNP0365616,CNP0263852,CNP0325814,CNP0063334,CNP0388942,CNP0009362,CNP0433000,CNP0419716
C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C9H18N2O3S,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C10H19O4P
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(C(=O)NC1C)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21,O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2,O=C1NC(C(=O)NC1CO)CC=2C=CC=CC2,O=C(O)C=1NC=2C=CC(OC)=CC2C1CCN,O=C(O)C(N)CSCNC(=O)C(C)(C)C,O=C1C=2C=CC=CC2N=C(OCC)N1CCO,O=C(O)CNC(=O)C1NCC=2C=CC=CC2C1,OC1COCCN(C2=NC=3C=CC=CC3O2)C1,O=C(NCCC1(O)C(=O)NC=2C=CC=CC21)C,O=P(O)(O)OCC=C(C)CCC=C(C)C
207,207,207,207,207,207,207,207,207,207,207
1.0,0.39604255061640137,0.37686928541018716,0.7355369463024352,0.3697252438006917,0.3590285393964166,0.35077508862580464,0.38890540911311977,0.3353225489470381,0.35169812571404385,0.21332789757788656
1.0,1.0
InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)
,
CCMSLIB00000211284,CCMSLIB00000211284
,
Carboxylic acids and derivatives,Carboxylic acids and derivatives
CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O,CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
237,237
1.0,1.0
1.0
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)
CCMSLIB00000850450
Carboxylic acids and derivatives
OC1=CC=C(CC2NC(=O)C3CCCN3C2=O)C=C1
308
1.0
1.0
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
CCMSLIB00000211295
Carboxylic acids and derivatives
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
395
1.0
1.0,0.9935844383018752,0.939763374470524,0.8671198782230711,0.8671198782230711,0.858053372002371,0.8433445945664334,0.8311760323893413,0.8101473968041539,0.7932343170255242,0.78890004379572,0.7785411274112751,0.7648437265291116,0.742768178924432,0.7419733036443609,0.7300933480522968,0.7300933480522968,0.7300933480522968,0.7294538164400173,0.7242245905472438,0.6870681214896907,0.6541182542136121,0.6479964145298345,0.6411469515546475,0.6360761178906257,0.6220443082335275,0.6200136492734605,0.6129801125012225,0.5620685993002942,0.5569920661880706,0.5557909097611191,0.5197442019892249,0.5009772009995968,0.4817204288442051,0.4740555314387227,0.4604873504055839,0.4463630169038686,0.3887564731882569,0.3401772977208372,0.2594883489406461
InChI=1S/C18H18N2O3/c1-19-16-6-4-3-5-15(16)17(21)20(18(19)22)12-11-13-7-9-14(23-2)10-8-13/h3-10H,11-12H2,1-2H3,InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21),InChI=1S/C18H18N2O3/c1-20-16(10-12-6-4-3-5-7-12)17(21)19-15-9-8-13(23-2)11-14(15)18(20)22/h3-9,11,16H,10H2,1-2H3,(H,19,21),InChI=1S/C18H18N2O3/c19-14-8-5-7-13(12-14)6-3-1-2-4-9-17(23)20-18-15(21)10-11-16(18)22/h1-9,12,21H,10-11,19H2,(H,20,23),InChI=1S/C18H18N2O3/c19-14-9-7-13(8-10-14)5-3-1-2-4-6-17(23)20-18-15(21)11-12-16(18)22/h1-10,21H,11-12,19H2,(H,20,23),InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22),InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22),InChI=1S/C18H18N2O3/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22),InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O3/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-12-19-15-6-4-3-5-14(15)18(20)21/h3-8,11-12H,9-10H2,1-2H3,InChI=1S/C15H22N2O3S/c1-2-21(19,20)7-6-16-9-12-8-13(11-16)14-4-3-5-15(18)17(14)10-12/h3-5,12-13H,2,6-11H2,1H3,InChI=1S/C18H18N2O3/c1-21-14-3-4-16-15(7-14)13(10-20-16)9-19-8-12-2-5-17-18(6-12)23-11-22-17/h2-7,10,19-20H,8-9,11H2,1H3,InChI=1S/C18H18N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-8,13-14H,9-12H2,InChI=1S/C18H18N2O3/c21-17-8-4-7-16-14-9-13(11-20(16)17)10-19(12-14)18(22)23-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,InChI=1S/C15H22N2O3S/c1-11(12-7-5-4-6-8-12)16-15(19)17-13(9-10-21-3)14(18)20-2/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19),InChI=1S/C18H18N2O3/c1-22-17-9-12-6-8-20-15(13(12)10-18(17)23-2)11-16(21)14-5-3-4-7-19-14/h3-5,7,9-11,20H,6,8H2,1-2H3,InChI=1S/C18H18N2O3/c1-22-17-9-13-5-8-20-15(14(13)10-18(17)23-2)11-16(21)12-3-6-19-7-4-12/h3-4,6-7,9-11,20H,5,8H2,1-2H3,InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3,InChI=1S/C18H18N2O3/c1-2-14(20-15-6-4-3-5-12(15)18(22)23)13-10-19-9-11-7-8-16(21)17(11)13/h3-6,9-10,14,20H,2,7-8H2,1H3,(H,22,23),InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19),InChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3,InChI=1S/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20),InChI=1S/C15H22N2O3S/c18-14-11(17-10-4-1-2-5-10)9-20-12(14)8-16-15(19)13-6-3-7-21-13/h3,6-7,10-12,14,17-18H,1-2,4-5,8-9H2,(H,16,19),InChI=1S/C15H19FN2O4/c16-10-3-1-9(2-4-10)15(20)17-5-13-14(19)12(8-22-13)18-11-6-21-7-11/h1-4,11-14,18-19H,5-8H2,(H,17,20),InChI=1S/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20),InChI=1S/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23),InChI=1S/C14H14N8O/c15-11-9(7-16-8-19-11)12-20-13(23-21-12)10-3-1-6-22(10)14-17-4-2-5-18-14/h2,4-5,7-8,10H,1,3,6H2,(H2,15,16,19),InChI=1S/C18H18N2O3/c1-3-11-8-12(16(22)9-15(11)21)17(23)10-18-19-13-6-4-5-7-14(13)20(18)2/h4-9,21-22H,3,10H2,1-2H3,InChI=1S/C15H22N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-15-6-4-3-5-14(15)16-12(2)18/h7-10,14-15,17H,3-6H2,1-2H3,(H,16,18),InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17),InChI=1S/C18H18N2O3/c1-3-22-14-6-7-16-15(9-14)17(12(2)23-16)18(21)20-11-13-5-4-8-19-10-13/h4-10H,3,11H2,1-2H3,(H,20,21),InChI=1S/C18H18N2O3/c1-23-17-14(21)9-11-6-7-20(18(19)22)13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,21H,6-8H2,1H3,(H2,19,22),InChI=1S/C18H18N2O3/c1-3-17(21)13-9-5-7-11-15(13)19-20(23)16-12-8-6-10-14(16)18(22)4-2/h5-12H,3-4H2,1-2H3,InChI=1S/C15H22N2O3S/c1-11(2)7-8-17-9-12-14(10-17)20-13-5-3-4-6-15(13)21(18,19)16-12/h3-6,11-12,14,16H,7-10H2,1-2H3,InChI=1S/C18H18N2O3/c1-11-7-14-15(8-12(11)2)20(10-19-14)18(21)13-5-6-16(22-3)17(9-13)23-4/h5-10H,1-4H3,InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21),InChI=1S/C23H18O/c24-23-14-8-7-13-20(23)19-15-21(17-9-3-1-4-10-17)22(16-19)18-11-5-2-6-12-18/h1-15,24H,16H2,InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/p-1,InChI=1S/C13H18N4O5/c1-8(2)15(9(3)4)13(18)14-10-5-11(16(19)20)7-12(6-10)17(21)22/h5-9H,1-4H3,(H,14,18),InChI=1S/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22)
310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.135113564,310.132885308,310.135113564,310.131742436,310.129057068,310.131742436,310.135113564,310.127719676,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.135765196,310.12961093991,310.127719676,310.127719676
CNP0207502,CNP0291376,CNP0427111,CNP0325053,CNP0369301,CNP0181108,CNP0248446,CNP0398376,CNP0108770,CNP0230257,CNP0368103,CNP0368187,CNP0362050,CNP0382148,CNP0378055,CNP0333162,CNP0390563,CNP0390997,CNP0081061,CNP0377644,CNP0059371,CNP0375464,CNP0276914,CNP0291691,CNP0154981,CNP0387918,CNP0229483,CNP0423147,CNP0053500,CNP0226043,CNP0037600,CNP0109856,CNP0206117,CNP0247379,CNP0010902,CNP0070446,CNP0053470,CNP0210743,CNP0029251,CNP0142302
C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C15H19FN2O4,C15H22N2O3S,C18H18N2O3,C14H14N8O,C18H18N2O3,C15H22N2O3S,C13H18N4O5,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C23H18O,C15H20NO6-,C13H18N4O5,C13H18N4O5
nan,nan,nan,nan,Benzene and substituted derivatives,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan
O=C1C=2C=CC=CC2N(C(=O)N1CCC3=CC=C(OC)C=C3)C,O=C1C=2C=CC=CC2NC(=O)C(N1C)CC3=CC=C(OC)C=C3,O=C1C2=CC(OC)=CC=C2NC(=O)C(N1C)CC=3C=CC=CC3,O=C(C=CC=CC=CC=1C=CC=C(N)C1)NC=2C(=O)CCC2O,O=C1C(N=C(O)C=CC=CC=CC2=CC=C(N)C=C2)=C(O)CC1,O=C(O)C(N)CC1=CNC=2C=CC(OCC=3C=CC=CC3)=CC21,O=C1NC(C(=O)NC1CC=2C=CC=CC2)CC3=CC=C(O)C=C3,O=C1NC=2C=CC=CC2C13CCNC3C4=CC=C(O)C(OC)=C4,O=C(C=CC1=CC=C(OC)C=C1)NC2=CC=C(C=C2)NC(=O)C,O=C1C=2C=CC=CC2N=CN1CCC3=CC=C(OC)C(OC)=C3,O=C1C=CC=C2N1CC3CN(CCS(=O)(=O)CC)CC2C3,O(C=1C=CC=2NC=C(C2C1)CNCC3=CC=C4OCOC4=C3)C,O=C1C=CC=C2N1CC3CN(C(=O)C=CC=4OC=CC4)CC2C3,O=C(OC=1C=CC=CC1)N2CC3C4=CC=CC(=O)N4CC(C2)C3,O=C(OC)C(NC(=O)NC(C=1C=CC=CC1)C)CCSC,O=C(C=C1NCCC2=CC(OC)=C(OC)C=C12)C3=NC=CC=C3,O=C(C=C1NCCC2=CC(OC)=C(OC)C=C12)C=3C=CN=CC3,O=C(C=C1NCCC2=CC(OC)=C(OC)C=C12)C=3C=NC=CC3,O=C(O)C=1C=CC=CC1NC(C=2C=NC=C3C2C(=O)CC3)CC,O=C(OC)C(NC(=O)NCCC=1C=CC=CC1)CCSC,O=[N+]([O-])C1C2OC(NC=3C=CC=CC32)(C)CC1C=4C=CC=CC4,O=C1OC=2C(OC)=CC=CC2C=3C1=C(N=C4C3CC(C)CC4)N,O=C(NCC1OCC(NC2CCCC2)C1O)C=3SC=CC3,O=C(NCC1OCC(NC2COC2)C1O)C3=CC=C(F)C=C3,O=C(O)C(NC(=O)NCCCC=1C=CC=CC1)CCSC,O=C(O)C(NC(=O)C1NCC=2C=CC=CC2C1)C=3C=CC=CC3,N=1C=NC(N)=C(C1)C2=NOC(=N2)C3N(C4=NC=CC=N4)CCC3,O=C(C=1C=C(C(O)=CC1O)CC)CC2=NC=3C=CC=CC3N2C,O=C(NC1CCCCC1NS(=O)(=O)C2=CC=C(C=C2)C)C,O=C(O)CNC(=O)C(N=C(N)N)C1=CC(O)=C(C(O)=C1)CC,O=C(NCC=1C=NC=CC1)C2=C(OC=3C=CC(OCC)=CC32)C,O=C(N)N1CCC2=CC(O)=C(OC)C=3C4=CC=CC=C4CC1C23,O=C(C=1C=CC=CC1N=[N+]([O-])C=2C=CC=CC2C(=O)CC)CC,O=S1(=O)NC2CN(CCC(C)C)CC2OC=3C=CC=CC31,O=C(C1=CC=C(OC)C(OC)=C1)N2C=NC=3C=C(C(=CC32)C)C,O=C(OCCC)C(=CC=1C=CN=CC1)NC(=O)C=2C=CC=CC2,OC=1C=CC=CC1C2=CC(C=3C=CC=CC3)=C(C=4C=CC=CC4)C2,O=C([O-])C(NC(=O)C1=CC(OC)=C(OC)C(OC)=C1)C(C)C,O=C(NC=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-])N(C(C)C)C(C)C,N#CCC(NC(=O)C1=CC(NC(=O)C)C(O)C(O)C1)C(=O)N
479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479,479
0.4838631978400987,0.503984551560787,0.48448642182132257,0.46043817738051124,0.46104339050252136,0.47318432997995374,1.0,0.45955554055689724,0.44076230939499156,0.4350783810357281,0.4396124405674785,0.4297387943627459,0.43271147992638587,0.4331148086334731,0.432080565276585,0.42160614335258906,0.42203781480698654,0.42251273440201875,0.4177727383747237,0.44636146131167725,0.4139810143745447,0.4018424804589282,0.4018307529679388,0.40514585026708594,0.42464782186857136,0.4434911325587228,0.38836763881356356,0.3920051814720545,0.3863748422136117,0.40155771949027236,0.37572983776575575,0.37406835456416293,0.36401960864421895,0.35904643791909113,0.3544134709674236,0.35846353708316075,0.3570900193407998,0.35993547350017335,0.3200818970249294,0.3192379923469367
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I=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21),InChI=1S/C12H20O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h5-10,12-16H,1-4H2,(H,17,18),InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)14-12(9(3)19)13(18-21-14)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20),InChI=1S/C18H16N2O2/c1-9-15(11(3)21)6-13-5-14-7-16(12(4)22)10(2)20-18(14)8-17(13)19-9/h5-8H,1-4H3,InChI=1S/C13H16N4O4/c1-8(18)17-6-3-9(11(17)13(20)21-2)16-12(19)10-7-14-4-5-15-10/h4-5,7,9,11H,3,6H2,1-2H3,(H,16,19),InChI=1S/C18H16N2O2/c1-2-11-10-20-8-7-13-12-5-3-4-6-15(12)19-17(13)16(20)9-14(11)18(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22),InChI=1S/C15H17FN2O3/c1-10(19)17-7-13-14(8-17)21-9-15(20)18(13)6-11-2-4-12(16)5-3-11/h2-5,13-14H,6-9H2,1H3,InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22),InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)19-15-8-4-6-13(18(21)22)17(15)20-14/h3-9H,10H2,1-2H3,(H,21,22),InChI=1S/C18H16N2O2/c21-18(8-7-13-4-3-11-22-13)20-10-9-17-15(12-20)14-5-1-2-6-16(14)19-17/h1-8,11,19H,9-10,12H2,InChI=1S/C15H19NO5/c1-20-7-6-16-13(17)9-12(15(18)19)14(16)10-4-3-5-11(8-10)21-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/p-1,InChI=1S/C13H16N4O4/c1-6-5-9(15-17(6)4)12(18)14-8(3)11-10(13(19)20)7(2)16-21-11/h5,8H,1-4H3,(H,14,18)(H,19,20),InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)12-13(18-21-14(12)9(3)19)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20),InChI=1S/C18H16N2O2/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15/h1-6,9,17,19-20H,7-8,10H2,InChI=1S/C15H17FN2O3/c1-17-12-5-18(10-7-20-8-10)6-14(12)21-13-4-9(16)2-3-11(13)15(17)19/h2-4,10,12,14H,5-8H2,1H3,InChI=1S/C17H21ClO2/c1-11(2)6-5-8-17(4)9-7-13-14(19)10-12(3)15(18)16(13)20-17/h6-7,9-10,19H,5,8H2,1-4H3,InChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3,InChI=1S/C13H16N4O4/c1-2-3-4-5-6-9-14-15-12-8-7-11(16(18)19)10-13(12)17(20)21/h5-10,15H,2-4H2,1H3
292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.12265761608995,292.1158176,292.1158176,292.1158176,292.11904625591,292.1158176,292.1158176,292.1158176,292.1158176,292.1158176,292.121177752,292.121177752,292.11904625591,292.121177752,292.121177752,292.121177752,292.121177752,292.12117775200005,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.122320624,292.12117775200005,292.121177752,292.1158176,292.1158176,292.121177752,292.121177752,292.1158176,292.1158176,292.121177752,292.121177752,292.121177752,292.121177752,292.1158176,292.122320624,292.121177752,292.117154992,292.121177752,292.12232062400005,292.121177752,292.121177752,292.121177752,292.11904625591,292.117154992,292.12232062400005,292.121177752,292.122320624,292.123007592,292.121177752,292.11715499199994
CNP0039290,CNP0406891,CNP0070986,CNP0224521,CNP0319463,CNP0060668,CNP0302336,CNP0089028,CNP0425353,CNP0230628,CNP0204837,CNP0339045,CNP0180175,CNP0304546,CNP0385914,CNP0371544,CNP0305886,CNP0058218,CNP0346948,CNP0043947,CNP0229370,CNP0157132,CNP0010088,CNP0385826,CNP0316576,CNP0372112,CNP0362631,CNP0319280,CNP0373380,CNP0366885,CNP0072137,CNP0122942,CNP0271721,CNP0321956,CNP0007739,CNP0408227,CNP0369682,CNP0262875,CNP0161427,CNP0365508,CNP0073710,CNP0420390,CNP0334891,CNP0112579,CNP0299369,CNP0355935,CNP0082969,CNP0216236,CNP0007586,CNP0025141,CNP0035793,CNP0310376,CNP0004084,CNP0318062,CNP0303982,CNP0266588,CNP0188947,CNP0047937,CNP0088924,CNP0195508,CNP0016221,CNP0317038,CNP0068890,CNP0387882
C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C13H18N5OS+,C12H20O8,C12H20O8,C12H20O8,C15H18NO5-,C12H20O8,C12H20O8,C12H20O8,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C15H18NO5-,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C15H17FN2O3,C18H16N2O2,C18H16N2O2,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C12H20O8,C15H17FN2O3,C18H16N2O2,C13H16N4O4,C18H16N2O2,C15H17FN2O3,C18H16N2O2,C18H16N2O2,C18H16N2O2,C15H18NO5-,C13H16N4O4,C15H17FN2O3,C18H16N2O2,C15H17FN2O3,C17H21ClO2,C18H16N2O2,C13H16N4O4
nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,Naphthopyrans,nan
O=C(NC1=CC=C(C#CC2=CC=C(C=C2)NC(=O)C)C=C1)C,O=C(NC=1C=CC=2NC=CC2C1)CC3=CC=C4C(OCC4)=C3,O=C1C=CN(C(=O)N1CC=2C=CC=CC2)CC=3C=CC=CC3,O=C1N(C=2C=CC=CC2C1(O)C3=CNC=4C=CC=CC43)CC,O=C1OC(NC2=CC=C(C=C2)C)C=3C=4C=CC=CC4N(C13)C,O=C1N(C(=S)NC1CCCNC(N)=[NH2+])C=2C=CC=CC2,O=C1OC(CC1)C(OC2OC(CO)C(O)C(O)C2O)C,O=C1OCCC(OC2OC(CO)C(O)C(O)C2O)(C)C1,OCC1OC(OC2(C)CC3OC3C2O)C(O)C(O)C1O,O=C1C=C([O-])N(C=2C(OCC(O)C(O)(C)C)=CC=CC12)C,O=C1OC(C)CC(OC2OC(CO)C(O)C(O)C2O)C1,O=C1OCC(C)(C)C1OC2OC(CO)C(O)C(O)C2O,OCC1OC(OC2C=COC(C)C2O)C(O)C(O)C1O,OCC1OC(OC2C=CC(O)CC2O)C(O)C(O)C1O,OCC1OC(OC2C=CCC(O)C2O)C(O)C(O)C1O,O=C1OC(=NC1=CNC(C=2C=CC=CC2)C)C=3C=CC=CC3,O=C1NC(=CN=C1CC=2C=CC=CC2)CC3=CC=C(O)C=C3,O=C([O-])CCC(=O)N1CC2=CC(OC)=C(OC)C=C2CC1,O=C1C=2C=CC=CC2N(C(=O)C3N1C=4C=CC=CC4C3)CC,O=C1OC=2C=CC=CC2C=C1C(=NCCC3=NC=CC=C3)C,O=C1NC2=CC=C(C=C2C1(O)C=3C=4C=CC=CC4NC3C)C,O=C1OC(=NC1=CC2=CC=C(C=C2)N(C)C)C=3C=CC=CC3,O=C(NC1=CC=C(C(=C1)C)C)C2=CC=3C=CC=CC3OC2=N,O=C1N(C=2C=CC=CC2C1(O)C=3C=4C=CC=CC4NC3C)C,O=C1C=C(NCCNC=2C=CC=CC2)C(=O)C=3C=CC=CC13,O=C1N(C2=CC=CC(=C2)C)C(=O)C3N1CC=4C=CC=CC4C3,O=C1C=2C=CC=CC2C(=O)N1CNC=3C=CC=CC3C4CC4,OC1=NC(C(O)=NC1=CC=2C=CC=CC2)CC=3C=CC=CC3,O=C1N(C(=O)C2N1CC=3C=CC=CC3C2)CC=4C=CC=CC4,O=C(OC1C2=NC=3C=CC=CC3CN2CC1)C=4C=CC=CC4,O=C1C(C(=O)N(C=2C=CC=CC2)N1C=3C=CC=CC3)=C(C)C,O=C1NCCC=2C=3C=C(OCC=4C=CC=CC4)C=CC3NC12,O=C(NC(C=1C=CC=CC1)C)C(=O)C2=CNC=3C=CC=CC32,O=C1C=2C=C(OCC=3C=CC=CC3)C=CC2N=C4N1CCC4,O=C1OCC2N1C3=CC(F)=CC=C3CN(CC2)C4COC4,N#CC1=C(OC2=CC(O)=CC=C2C1C3=CC=C(C=C3)CC)N,N1=CC=2C=CC=CC2C=3C=4OCOC4C=C5C3C1N(C)CC5,O=C1OCC(C)(C)C1OCC2OC(O)C(O)C(O)C2O,OCC1OC2OC3CC(O)OC(C)C3OC2C(O)C1O,O=C(O)C1NC(C=2C=CC=CC2)C=3NC=4C=CC=CC4C3C1,OC=1C=C(OCC)C=CC1C=2N=CN=CC2C=3C=CC=CC3,O=C(OC1(C)CC(O)C2(O)CC(O)OC(OC)C21O)C,O=C(O)C1OC(OC(=O)C(CC)CC)C(O)C(O)C1O,O=C(O)C=1C=C(N=C2C=CC(=CC21)C(C)C)C3=NC=CC=C3,O=C(O)C=1C=C(N=C2C=CC(=CC21)C(C)C)C=3C=CN=CC3,OC1=CC=C(C=C1)CC2=NC=C(N=C2)CC3=CC=C(O)C=C3,O=C(NC=1C=CC=2C=CC=CC2C1)NC=3C=CC=CC3OC,O=C(O)C1OC(OC2CCCCC2O)C(O)C(O)C1O,O=C(NC(C)C)C=1ON=C(C=2C=CC(F)=CC2)C1C(O)C,O=C(C1=CC2=CC3=CC(C(=O)C)=C(N=C3C=C2N=C1C)C)C,O=C(NC1CCN(C(=O)C)C1C(=O)OC)C2=NC=CN=C2,O=C([O-])C1=CC=2C=3NC=4C=CC=CC4C3CC[N+]2C=C1CC,O=C(N1CC2OCC(=O)N(CC3=CC=C(F)C=C3)C2C1)C,O=C(O)C1=CC=CC=2N=C3C=CC=C(C3=NC21)CC=C(C)C,O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3CC=C(C)C,O=C(C=CC=1OC=CC1)N2CC=3C=4C=CC=CC4NC3CC2,O=C([O-])C1CC(=O)N(CCOC)C1C=2C=CC=C(OC)C2,O=C(O)C=1C(=NOC1C(NC(=O)C2=NN(C(=C2)C)C)C)C,O=C(NC(C)C)C=1C(=NOC1C(O)C)C=2C=CC(F)=CC2,O1C2=CC=C(C=C2OC1)C3NCCC=4C=5C=CC=CC5NC43,O=C1C2=CC=C(F)C=C2OC3CN(CC3N1C)C4COC4,ClC=1C=2OC(C=CC2C(O)=CC1C)(C)CCC=C(C)C,N#CCCN(C)CC1=CC(=O)OC2=CC=C3C=CC=CC3=C21,O=[N+]([O-])C1=CC=C(NN=CC=CCCCC)C(=C1)[N+](=O)[O-]
267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267
1.0,0.9689079830046691,0.8727362829805614,0.869599463673606,0.8537214516608588,0.8427126561296087,0.8160736557726471,0.8117947006099007,0.8086255711925144,0.8295793722490081,0.8108146805022578,0.809420121081672,0.8092769055376523,0.8078492105024844,0.8076794519165003,0.8215171913827858,0.8119205635442087,0.8388749506556209,0.8214443985655998,0.831865960018107,0.8217386967720174,0.8098407612955507,0.8087330377607681,0.8193095621097362,0.8071617534303807,0.8057782643601767,0.800375667135198,0.8009334472375043,0.8074486891858851,0.7945244974093528,0.7801418048739218,0.8276684650773819,0.8150827976709858,0.828276819472351,0.7776040947047694,0.7790101691612346,0.7582830371667618,0.7376402098573028,0.7349351756922844,0.7874228534858358,0.735654074489937,0.7139107910442669,0.7131239212480395,0.7232129654048881,0.7229707927504445,0.7024022913679545,0.7067749602076238,0.6945090943561211,0.68920590979803,0.7051490939597245,0.6787010825889312,0.6604431607572046,0.662149467677026,0.6772187132328844,0.6778800244393522,0.6821569825311221,0.5533259249042536,0.5167527798529099,0.4738957538942584,0.4852553106585967,0.4624777638078138,0.46127093942505976,0.4666183553987749,0.37346991724949635
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297.0935831,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796000006,297.10010796,297.10010796,297.10010796000006,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.09358310000005,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.10010796,297.0960852,297.10010796,297.10010796,297.0935831,297.10010796,297.10010796,297.10010796000006,297.10010796,297.10010796,297.10010796,297.10010796,297.0960852,297.10010796,297.10010796,297.10010796,297.0960852,297.096361608
CNP0233265,CNP0039973,CNP0415031,CNP0147045,CNP0267200,CNP0400904,CNP0382759,CNP0400885,CNP0411269,CNP0249429,CNP0408853,CNP0219433,CNP0370372,CNP0158580,CNP0307728,CNP0232459,CNP0187741,CNP0141455,CNP0045922,CNP0227692,CNP0371441,CNP0331596,CNP0320448,CNP0264599,CNP0027524,CNP0144057,CNP0394186,CNP0210390,CNP0126308,CNP0254232,CNP0314087,CNP0381439,CNP0372857,CNP0396936,CNP0161281,CNP0283227,CNP0106598,CNP0146132,CNP0056183,CNP0369339,CNP0058900,CNP0228139,CNP0321426,CNP0134059,CNP0232566,CNP0209192,CNP0028521,CNP0217130,CNP0358209,CNP0120996,CNP0177476,CNP0334178,CNP0182570
C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C17H15NO4,C17H15NO4,C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C10H14F7NO
nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoquinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
N=1NC(=NC1SCC=2C=CC=CC2)C=3C=CC=CC3OC,N#CC(=CC=1OC(=CC1)C=2C=CC=CC2OC)C(=O)OCC,O=C1OC=2C=CN(C(=O)C2C(=C1)C)CCC3=CC=C(O)C=C3,O=C1C2=CC=3OCOC3C=C2NC(C4=CC=C(OC)C=C4)C1,O=C1C2=CC=3OCOC3C=C2NC(C=4C=CC=CC4OC)C1,O=C1C2=CC=3OCOC3C=C2NC(C=4C=CC=C(OC)C4)C1,O=C1OC=2C=C(O)C(O)=CC2C(=C1)CNC=3C=CC=CC3C,O=C1NC=CC=C1C=C2C(=O)C3=CC(OC)=C(OC)C=C3C2,O=C(O)CC1=C(OC=2C=C(NC(=O)C21)C)C=3C=CC(=CC3)C,O=C1C(OC)=C(OC)C=C2OC(=CC(N)=C21)C=3C=CC=CC3,O=C1NC2=CC=C(OC)C=C2C1(O)CC(=O)C=3C=CC=CC3,O=C1C(OC2=CC(OCC(=O)C)=CC=C21)=CC3=CC=CN3C,O=C(C=1C=CC=CC1O)CC2(O)C(=O)NC3=CC=C(C=C32)C,O=C(OC1=CC=C(C=C)C=C1)C2=CC=C(O)C(=C2)NC(=O)C,O=C(OC1=CC(OC)=CC2=C1C(=O)C=3C=CC=CC3N2C)C,O=C1C2=CC(OC)=C(OC)C=C2C=3C=CC=C4C3[N+]1([O-])CC4,O=C(C=1C=CC=CC1O)CC2(O)C(=O)N(C=3C=CC=CC32)C,OC=1C=C(OC)C=CC1C=2ON=CC2C3=CC=C(OC)C=C3,O=C1NC=2C=CC=CC2C1(O)CC(=O)C3=CC=C(OC)C=C3,O=C(OCC)C(=CC=1C=CC=CC1)C=2C=CC=CC2[N+](=O)[O-],O=C(C=1OC2=C(N=CC(=C2C1)CO)C)C3=CC=C(OC)C=C3,OC1=NC=2C=CC=CC2C1=CC=3C=C(OC)C(O)=C(OC)C3,O=C(OC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C4)C3C2=O)C,O=C1NC2C=3C1=C(O)C(OC)=C(OC)C3C=4C=CC=CC4C2,OC1=CC=C(C(O)=C1)C=2ON=C(C2C=3C=CC=CC3OC)C,O=C(C=CC=1C=CC=CC1)N2C(=O)CC3(O)C=CC(=O)CC23,O=C1C=C(N=C(SCC=2C=3C=CC=CC3C=CC2C)N1)N,OC=1C=CC=2C=CN(C2C1C3=CC=4OCOC4C=C3CO)C,O=C(N)COC=1C=CC=2OC=C(C=3C=CC(OC)=CC3)C2C1,O=C1OC2=C(C=CC=3OCN(CC=4OC=CC4)CC32)C(=C1)C,O=C(C=1C=CC=C(O)C1)C2=NCCC=3C=C(OC)C(O)=CC23,O=C(C1=CC=C(O)C=C1)C2=NCCC=3C=C(OC)C(O)=CC23,O=C(OCC)C1=CC=C(C=C1)NC2OC(=O)C=3C=CC=CC32,O=C1C=C(OC2=CC=C(N)C=C12)C=3C=CC(OC)=C(OC)C3,O=C1C=2C=CC=C(O)C2C(=O)C=3C1=C4N(C3C)CCOC4C,O=C(C=1OC=2C=CC=CC2C1N)C3=CC=C(OC)C(OC)=C3,O=C(O)C1C(OC2N1C(=O)C2)=CCNC(=O)CNC(=O)C,OC1=CC=C(C=C1)C(O)C2=NC=CC=3C=C(OC)C(O)=CC32,O=C(C=CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC(=CC=C2OC)C,O=C1N(C(=S)N2CC=3NC=4C=CC=CC4C3CC12)CC=C,O=[N+]([O-])C=1C=CC=CC1C(C=2OC(=CC2)C)C=3OC(=CC3)C,O=[N+]([O-])C1=CC=C(C=C1)C(C=2OC(=CC2)C)C=3OC(=CC3)C,OC1=CC=C2C3=C1OC4=CC=5OCOC5C=C4CC3NCC2,O=C(OC)C1=CC=C2C=3C=CC=CC3N(C2=C1C(=O)OC)C,O=C1C2=NC=CC3=CC(OC)=C(O)C(=C32)C41C=CC(O)CC4,O=C1C2=NC=CC3=CC=4OCOC4C(=C23)C15CCC(O)CC5,OC1=CC(=CC=C1OC)C2=CN=CC3=C(O)C(OC)=CC=C32,O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(C)C,O=C(C=C1NCCC2=CC=3OCOC3C=C12)C=4OC(=CC4)C,OC1=CC=C(C=C1O)CC2=CN=CC3=C(O)C(OC)=CC=C32,OC1=CC=C(C=C1O)CC2=NC=CC=3C=C(OC)C(O)=CC32,O=[N+]([O-])C=1C(=C(C(=C(C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,O=C(N(CCC)CCC)C(F)(F)C(F)(F)C(F)(F)F
280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280
0.9830254943773067,0.991112289293253,0.9968162977647164,0.9915738763951938,0.991044870880897,0.9912658998856567,0.968598161115522,0.9674324723968882,0.9430040694634295,0.9265713795380262,0.9397374374696951,1.0,0.9326593911388464,0.9262339160415949,0.9210798002434012,0.8913593035123734,0.8927722896616365,0.8664636446082512,0.8826927169811835,0.868711190208791,0.8704748962966553,0.8764183623299621,0.8833972943726576,0.8596304982592915,0.8343479080341788,0.8472351714085927,0.8316700454511052,0.8397534428857618,0.8342018823365849,0.8612619928904899,0.8244385707569499,0.8248196661264733,0.8113355362443934,0.8136212431169393,0.8138166951143445,0.8159195583437283,0.7944422265599678,0.7937947743204108,0.800548056260266,0.7715489096258762,0.6853288388252584,0.6827996749640411,0.6830108194447193,0.6528897488528345,0.6291185633249315,0.5717464970000052,0.5071185760815745,0.4964279683519385,0.513363081055799,0.4877563605925767,0.48816807700395104,0.4457833199908263,0.3554459401454446
1.0,0.9445948628453948,0.69762565273711,0.6580218726110729,0.641897830016299,0.5885279381103947,0.5733620236126161,0.567304957118365,0.5669428086651953,0.5270204982569151,0.5094378591510148,0.4724038313398574,0.3079517023545118
InChI=1S/C19H15NO2/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)19(22)15-9-5-6-10-16(15)20-13/h2-12H,1H3,(H,20,22),InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H,InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1,InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-16-10(2)13(7-6-12(11)16)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-3-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19/h6-10H,3-5H2,1-2H3,(H,18,19)/p-1,InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-3-8-20-11-4-5-12-10(2)13(6-7-15(17)18)16(19)21-14(12)9-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/p-1,InChI=1S/C19H15NO2/c21-18-16-12-8-9-13(10-12)17(16)19(22)20(18)15-7-3-5-11-4-1-2-6-14(11)15/h1-9,12-13,16-17H,10H2,InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-8(2)20-13-6-5-11-9(3)12(7-14(17)18)16(19)21-15(11)10(13)4/h5-6,8H,7H2,1-4H3,(H,17,18)/p-1,InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1
289.11027872000005,289.11027872000005,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.11027872000005,289.10814722391,289.10814722391,289.11535784391003
CNP0265283,CNP0284817,CNP0222590,CNP0170025,CNP0068367,CNP0054226,CNP0303142,CNP0254551,CNP0052706,CNP0058447,CNP0037108,CNP0023271,CNP0083354
C19H15NO2,C19H15NO2,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C19H15NO2,C16H17O5-,C16H17O5-,C10H17N4O6-
Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(C=CC=1C=CC=CC1)C=2C(=O)C=3C=CC=CC3NC2C,O=C(C=CC1=CNC=2C=CC=CC12)C=C(O)C=3C=CC=CC3,O=C1OC2=C(C=CC(OC(C(=O)[O-])C)=C2C)C(=C1)CCC,O=C1OC2=C(C=CC(OCC(=O)[O-])=C2C)C(=C1)CCCC,O=C1OC=2C=C(OC(C(=O)[O-])C)C=CC2C(=C1CCC)C,O=C1OC=2C=C(OC(C(=O)[O-])C)C=CC2C(=C1)CCCC,O=C1OC2=C(C=CC(OCC)=C2C)C(=C1CCC(=O)[O-])C,O=C1OC=2C=C(OCCC)C=CC2C(=C1CCC(=O)[O-])C,O=C1OC=2C=C(OC(C)C)C=CC2C(=C1CCC(=O)[O-])C,O=C1N(C(=O)C2C3C=CC(C3)C12)C4=CC=CC=5C=CC=CC54,O=C1OC2=C(C=CC(OCCC)=C2C)C(=C1CC(=O)[O-])C,O=C1OC2=C(C=CC(OC(C)C)=C2C)C(=C1CC(=O)[O-])C,O=C([O-])CC(NC(=[NH2+])NCCCC(C(=O)[O-])[NH3+])C(=O)[O-]
279,279,279,279,279,279,279,279,279,279,279,279,279
1.0,0.957271914227056,0.7724785786086281,0.7423819640368104,0.7316856179998723,0.6920341001683006,0.6782803674578384,0.6740912226856558,0.6737722489173866,0.64484408392516,0.6309570567766686,0.6028066891235482,0.4792580613026137
1.0,1.0,0.8302988054202178,0.8296262127897871,0.5514738911195152,0.5363243404168745,0.5331696739860818,0.5266172972290164,0.5155359752145618,0.5155359752145618,0.5079006804858649,0.4608397967545483,0.4569683732934541,0.4476163356812395,0.4404015691698265,0.4275225174654437,0.4185875419028668,0.3547551099017766,0.3508762397411584,0.3470092759624706,0.3344671244883882,0.3254404115927284,0.3203407015515059,0.3160966374603283,0.2952255524795352,0.284418357184918,0.2668628607558281,0.2518183191891182,0.2416568923619662,0.1310084650062643,0.0361165234166122,0.0237297040447105
InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20),InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3,InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20),InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3,InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20),InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2,InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3,InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3,InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3,InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3,InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3,InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3,InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3,InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20),InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2,InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3,InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3,InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3,InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3
270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.140198944,270.136827816,270.136827816,270.136827816,270.138657656,270.138657656,270.138657656,270.136827816,270.136827816,270.136827816,270.140850576,270.136827816,270.140850576,270.138657656,270.138657656
CNP0051169,CNP0061922,CNP0152378,CNP0062535,CNP0176524,CNP0190173,CNP0428911,CNP0231365,CNP0015598,CNP0186650,CNP0062822,CNP0293204,CNP0331035,CNP0067106,CNP0102506,CNP0185866,CNP0387555,CNP0150378,CNP0206306,CNP0319969,CNP0421655,CNP0283565,CNP0232374,CNP0205226,CNP0371253,CNP0363359,CNP0369410,CNP0023601,CNP0327490,CNP0306023,CNP0295777,CNP0296221
C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C13H22N2O2S,C16H18N2O2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C15H23ClO2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C21H18,C16H18N2O2,C21H18,C15H23ClO2,C15H23ClO2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan
O=C(NN(C1=CC=C(OC)C=C1)C)CC=2C=CC=CC2,O=C(NN(C=1C=CC=C(OC)C1)C)CC=2C=CC=CC2,O=C(NCC=1C=CC=CC1)NCC2=CC=C(OC)C=C2,O=C(NC=1C=CC=CC1OCC)NCC=2C=CC=CC2,O=C(C=1OC=CC1)N2CCN(CC=3C=CC=CC3)CC2,O=C1C=C(NC(=O)C=2C=CC=CC2)N3C(C)CCC13C,O=C1NC(=CC(C)C)C(=O)N(C1=CC=2C=CC=CC2)C,O=C1NC(=CC=2C=CC=CC2)C(=O)N(C1=CC(C)C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)CC(C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)C(C)CC,N#CC1(N(C(=O)CC(C=2C=CC=CC2)C1C(=O)C)C)C,O=C(N)C(=CCC1=CC=C2C(=C1)NC(=O)C2=C(C)C)C,OCC1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C4CC4,O=C(O)C1NCC(=CCC=2C=CC=C3NC=C(C32)C1)C,O=C(O)C1NC(C=C(C)C)C=2C=CC=C3NC=C(C32)C1,O=C1C2=C(N=C3N1CCCCC3)C=CC(O)=C2CC=C,O=S(=O)(NCC1N2CCC(C1)C(C#C)C2)CCC,OC1=C(CO)CN(C)C2CC3=CNC4=CC=CC(=C43)C12,O=C(O)C(=CC1C=2C=CC=C3NC=C(C32)CC1NC)C,O=C(C=1C=CC=2NC=3C(=NCCO)CCCC3C2C1)C,O=CC=C1CCC2C(C)(C)C(Cl)C(O)CC2(C)C1,O=C1C=C2CCC(CC2(C)C(C)C1)C(O)(C)CCl,O=C1C=C(C)C2(CCC(O)(C)C(Cl)C2)C(C)(C)C1,O=C1N2CCC=3C=4C=C(OC)C=CC4NC3C2(C)CC1,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C4CC4,O=C(NC(=C1C(=O)CC2C1C2(C)C)C)C3=NC=CC=C3,C=1C=CC(=CC1)C=C(C=2C=CC=CC2)CC=3C=CC=CC3,O=C1C=2C=C(OCC=C(C)C)C=CC2N=C3N1CCC3,C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C=C3C(C)C,O=C1CC2(OC3(C)CCC2(CC3Cl)C(C)(C)C1)C,ClC1=CC(=C(O)C=C1C)C(C)CCCC(O)(C)C
285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285
0.9994500442180432,1.0,0.8691860619090334,0.8703549297215638,0.6614024400722479,0.6565179549242622,0.647692855286924,0.6427582106371447,0.6378413593460563,0.6378413593460563,0.6362333727394632,0.596883043169745,0.5948979316048593,0.5885866454905991,0.5843834581273902,0.5737914417844256,0.5651363315108505,0.5263743422395712,0.5155397752585602,0.5151975187999163,0.5069165192724446,0.4911752692080484,0.48904918919718054,0.4855511395517713,0.4733304725472956,0.4678880145582449,0.4550937570397147,0.4367429702133013,0.430187143722843,0.3488792758665258,0.27924722835653504,0.2708560012061037
1.0,0.5520291610861705,0.5520291610861705,0.5345810779637902,0.4752533193696356,0.1408689288330626,0.1307057402178678,0.0,0.0,0.0
InChI=1S/C18H17BrO3/c1-12-4-7-14(8-5-12)16(20)9-6-13-10-15(19)18(22-3)17(11-13)21-2/h4-11H,1-3H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-13-4-5-14-17(9-13)24-18(19(14)22)8-12-3-6-15(20)16(21)7-12/h3-9H,1,10H2,2H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3,InChI=1S/C18H17BrO3/c1-10-8-13(19)9-14(18(10)20)17(15-6-4-11(2)21-15)16-7-5-12(3)22-16/h4-9,17,20H,1-3H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-12-6-7-13-17(8-12)24-18(19(13)22)9-14-15(20)4-3-5-16(14)21/h3-9H,1,10H2,2H3,InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1,InChI=1S/C17H12O7S/c1-25(19,20)24-11-3-4-12-14(8-11)23-16(17(12)18)7-10-2-5-13-15(6-10)22-9-21-13/h2-8H,9H2,1H3,InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3,InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3,InChI=1S/C18H16O2S3/c19-15(17-3-1-11-21-17)9-7-13-5-6-14(23-13)8-10-16(20)18-4-2-12-22-18/h1-6,11-12H,7-10H2
360.03610650400003,360.031999668,360.031999668,360.036106504,360.031999668,360.03177062809004,360.030373724,360.031242752,360.031242752,360.031242752
CNP0119967,CNP0048295,CNP0142658,CNP0039913,CNP0052128,CNP0045876,CNP0181232,CNP0139838,CNP0269257,CNP0289019
C18H17BrO3,C19H14Cl2O3,C19H14Cl2O3,C18H17BrO3,C19H14Cl2O3,C14H14BrF3N3+,C17H12O7S,C18H16O2S3,C18H16O2S3,C18H16O2S3
nan,nan,nan,nan,nan,nan,nan,Bi- and oligothiophenes,Bi- and oligothiophenes,nan
O=C(C=CC=1C=C(Br)C(OC)=C(OC)C1)C2=CC=C(C=C2)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC3=CC=C(Cl)C(Cl)=C3,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC3=CC=C(Cl)C=C3Cl,BrC=1C=C(C(O)=C(C1)C(C=2OC(=CC2)C)C=3OC(=CC3)C)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC=3C(Cl)=CC=CC3Cl,FC(F)(F)C1=NC=2C=CC(Br)=CC2C(=C1)N3CC[NH2+]CC3,O=C1C(OC2=CC(OS(=O)(=O)C)=CC=C12)=CC3=CC=C4OCOC4=C3,O=C(OCC=1SC(=CC1)C=2SC(=CC2)C=3SC=CC3)C(=CC)C,O=C(OCC=1SC(=CC1)C=2SC(=CC2)C=3SC=CC3)C=C(C)C,O=C(C=1SC=CC1)CCC=2SC(=CC2)CCC(=O)C=3SC=CC3
291,291,291,291,291,291,291,291,291,291
1.0,0.6658936465140629,0.6659025569203207,0.6442404670692905,0.6082472676060535,0.35058903825392024,0.3465769898233602,0.25248171917037354,0.24949333505845628,0.25001613196902556
1.0,0.9962156554224936,0.9948943234463214,0.9904822341772782,0.835062359448737,0.7888494111193698,0.764494879391786,0.7331651980980779,0.72493157144925,0.7148990142322926,0.6906761771835838,0.6850622643408458,0.6511760021770411,0.6511760021770411,0.6409287304810652,0.6196467090287415,0.6109808976117376,0.6099754735176106,0.6059331240598059,0.6050199559866934,0.5949893547440978,0.5945109783363265,0.5729059599937651,0.5482270038790414,0.5474776166356671,0.5474711838999032,0.5457870900643722,0.540683713106158,0.5046324707761093,0.488443468720187,0.4787479776664506
InChI=1S/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21),InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)11-20-9-8-14(12-20)16-18-19-17(22-16)15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2,InChI=1S/C17H17N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16-19-17(20-22-16)14-4-3-9-18-10-14/h3-10,12H,11H2,1-2H3,InChI=1S/C17H17N3O2/c1-20-14-9-19-10-16(14)22-15-7-11(4-5-13(15)17(20)21)12-3-2-6-18-8-12/h2-8,14,16,19H,9-10H2,1H3,InChI=1S/C17H17N3O2/c1-22-13-7-5-12(6-8-13)11-19-17(21)20-16-4-2-3-15-14(16)9-10-18-15/h2-10,18H,11H2,1H3,(H2,19,20,21),InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21),InChI=1S/C17H17N3O2/c1-22-15-6-2-5-14-7-9-20(17(14)15)12-16(21)19-11-13-4-3-8-18-10-13/h2-10H,11-12H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c18-17-19-14(9-12-1-5-15(21)6-2-12)11-20(17)10-13-3-7-16(22)8-4-13/h1-8,11,21-22H,9-10H2,(H2,18,19),InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3,InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3,InChI=1S/C12H17N5O4/c1-5-15-10(13-2)7-11(16-5)17(4-14-7)12-9(20)8(19)6(3-18)21-12/h4,6,8-9,12,18-20H,3H2,1-2H3,(H,13,15,16),InChI=1S/C14H20N2O5/c1-9(13(17)18)16-14(19)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1,InChI=1S/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2,InChI=1S/C17H17N3O2/c21-16-9-19(10-5-6-10)17(22)15-7-12-11-3-1-2-4-13(11)18-14(12)8-20(15)16/h1-4,10,15,18H,5-9H2,InChI=1S/C17H17N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15H,8H2,1-3H3,InChI=1S/C17H17N3O2/c1-22-11-10-20-9-7-14-15(5-2-6-16(14)20)19-17(21)13-4-3-8-18-12-13/h2-9,12H,10-11H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3,InChI=1S/C17H17N3O2/c1-20-11-12(14-5-3-4-6-15(14)20)9-16(21)19-13-7-8-17(22-2)18-10-13/h3-8,10-11H,9H2,1-2H3,(H,19,21),InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2,InChI=1S/C12H17N5O4/c1-2-3-14-12(19)16-8-7-4-20-11(21-7)9(10(8)18)17-6-13-5-15-17/h2,5-11,18H,1,3-4H2,(H2,14,16,19),InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21),InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)16-18-19-17(22-16)14-8-9-20(11-14)12-15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2,InChI=1S/C12H17N5O4/c18-2-1-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(20)8(4-19)21-9/h5-9,18-20H,1-4H2,(H,13,14,15),InChI=1S/C17H17N3O2/c21-17-15-8-13(22-16-6-2-1-5-14(16)19-17)11-20(15)10-12-4-3-7-18-9-12/h1-7,9,13,15H,8,10-11H2,(H,19,21),InChI=1S/C17H17N3O2/c21-17-15-9-13(22-16-7-2-1-6-14(16)19-17)11-20(15)10-12-5-3-4-8-18-12/h1-8,13,15H,9-11H2,(H,19,21),InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21),InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2,InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15),InChI=1S/C17H17N3O2/c1-21-15-8-7-12(9-16(15)22-2)10-18-17-13-5-3-4-6-14(13)19-11-20-17/h3-9,11H,10H2,1-2H3,(H,18,19,20),InChI=1S/C17H17N3O2/c1-9(2)6-12-13-8-18-20(3)17(13)19-15-11-5-4-10(21)7-14(11)22-16(12)15/h4-5,7-9,21H,6H2,1-3H3
295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.128054024,295.132076784,295.128054024,295.12994528791006,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.126716632,295.128054024,295.132076784,295.132076784,295.132076784,295.128054024,295.132076784,295.132076784,295.132076784,295.126716632,295.126716632,295.132076784,295.132076784
CNP0039935,CNP0135591,CNP0370922,CNP0016388,CNP0410520,CNP0134249,CNP0396135,CNP0173175,CNP0275667,CNP0070298,CNP0112738,CNP0068523,CNP0372030,CNP0423379,CNP0412681,CNP0399296,CNP0401158,CNP0399390,CNP0241448,CNP0006304,CNP0399359,CNP0238963,CNP0013955,CNP0343586,CNP0131548,CNP0007272,CNP0252151,CNP0157452,CNP0293467,CNP0407839,CNP0408101
C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C12H17N5O4,C17H17N3O2,C12H17N5O4,C14H19N2O5-,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C11H21NO8,C12H17N5O4,C17H17N3O2,C17H17N3O2,C17H17N3O2,C12H17N5O4,C17H17N3O2,C17H17N3O2,C17H17N3O2,C11H21NO8,C11H21NO8,C17H17N3O2,C17H17N3O2
nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Purine nucleosides,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrazolopyridines
O=NN1CCC=2C=CC=CC2C1CNC(=O)C=3C=CC=CC3,N=1N=C(OC1C=2OC=CC2)C3CN(CC=4C=CC=CC4)CC3,N=1C=CC=C(C1)C2=NOC(=N2)COC3=CC=C(C=C3)C(C)C,O=C1C2=CC=C(C=C2OC3CNCC3N1C)C4=CN=CC=C4,O=C(NC=1C=CC=C2NC=CC21)NCC3=CC=C(OC)C=C3,O=C(NCCN1C=CC=C1)C2=CN(C(=O)C=3C=CC=CC32)C,O=C(NCC=1C=NC=CC1)CN2C=CC=3C=CC=C(OC)C32,OC1=CC=C(C=C1)CC=2N=C(N)N(C2)CC3=CC=C(O)C=C3,OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O,N=1NC(C)CC=2C=C3OCOC3=CC2C1C=4C=CC(N)=CC4,OCC1OC(N2C=NC=3C(=NC(=NC32)C)NC)C(O)C1O,O=C([O-])C(NC(=O)NCCC1=CC=C(OC)C(OC)=C1)C,O=C1N2CC=3NC=4C=CC=CC4C3CC2C(=O)N(CC=C)C1,O=C1N2CC=3NC=4C=CC=CC4C3CC2C(=O)N(C1)C5CC5,O=[N+]([O-])C=1C=CC(=CC1)C=2N=C(C3=C(N2)CC4C3C4(C)C)C,O=C(NC1=CC=CC2=C1C=CN2CCOC)C=3C=NC=CC3,O=C(C=1C(=NOC1C)C)N2CC=3NC=4C=CC=CC4C3CC2,O=C(NC1=CN=C(OC)C=C1)CC2=CN(C=3C=CC=CC32)C,OCC1OC(OC2CNC(CO)C2O)C(O)C(O)C1O,O=C(NCC=C)NC1C(O)C(N2N=CN=C2)C3OCC1O3,O=C(NCCN1C=CC=2C(OC)=CC=CC21)C=3C=NC=CC3,O=C(NCC1OCCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC=4OC=CC4)CC3,OCCNC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3,O=C1NC=2C=CC=CC2OC3CN(CC=4C=NC=CC4)C1C3,O=C1NC=2C=CC=CC2OC3CN(CC4=NC=CC=C4)C1C3,O=C1C=CC(=CN1)C(=O)NCCC=2C=3C=CC=CC3NC2C,OCC1OC(OCC2NCC(O)C2O)C(O)C(O)C1O,O=C(NC1C(O)CC(O)(OC1C(O)C(O)CO)CO)C,N=1C=NC(NCC2=CC=C(OC)C(OC)=C2)=C3C=CC=CC13,OC=1C=CC2=C(OC3=C2N=C4C(C=NN4C)=C3CC(C)C)C1
292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292
0.9908271648280303,0.9853666571960387,0.9958008554715856,1.0,0.9116954898433608,0.8755841914665311,0.8692701163335421,0.8406785384383139,0.8284661097594959,0.855477581361812,0.8097760330605623,0.8318498684183087,0.8250795244935142,0.8211419584611821,0.7887515219926007,0.7807063041855442,0.7827767172080485,0.785745071402872,0.7541763369714156,0.7607554826927964,0.7771122198827781,0.7704169915369382,0.7478614479767535,0.7305854660796942,0.7447519834127694,0.7461095642587585,0.7480456725127917,0.7176881986585614,0.6981714268998287,0.7141261959292514,0.711748602584706
1.0,0.7211608909795243,0.720488391296279,0.4882163824766449,0.4764129418190577,0.4721706928295774
InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16),InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3,InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2,InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24N2O/c1-5-13-8-14-6-12(4,10(13)16)7-15(9-13)11(14,2)3/h10,16H,5-9H2,1-4H3,InChI=1S/C13H24N2O/c1-10(16)7-12-8-11(9-15(12)3)13-5-4-6-14(13)2/h11-13H,4-9H2,1-3H3
224.188863388,224.188863388,224.188863388,224.188863388,224.188863388,224.188863388
CNP0081659,CNP0267801,CNP0269117,CNP0306428,CNP0112769,CNP0139978
C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O
Organic carbonic acids and derivatives,nan,nan,nan,nan,nan
O=C(NC1CCCCC1)NC2CCCCC2,O=C(CC1NCCCC1)CC2N(C)CCC2,O=C(CC1NCCCC1)CC2NCCCC2,O=C(CC1N(C)CCC1)CC2N(C)CCC2,OC1C2(C)CN3CC1(CN(C2)C3(C)C)CC,O=C(C)CC1N(C)CC(C1)C2N(C)CCC2
710,710,710,710,710,710
1.0,0.8464487378508023,0.8476083337112592,0.7148088900690833,0.6982462867430366,0.6944582576883407
1.0,0.8904388786005609,0.8659968005243511,0.7837393591946349,0.7185601083570936,0.6090673291646911,0.5488226594066552,0.5339195186675614,0.5179095151046387,0.3804737146956239,0.3306846696997932,0.1109933488630036
InChI=1S/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2,InChI=1S/C16H20N2/c1-14(2)7-6-12-18-11-4-3-9-16(18)15-8-5-10-17-13-15/h5,8,10,13,16H,1,3-4,9,11-12H2,2H3,InChI=1S/C16H20N2/c1-11-10-18(3)12(2)8-14(11)15-9-17-16-7-5-4-6-13(15)16/h4-7,9,12,17H,8,10H2,1-3H3,InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,15,17H,1,8-10H2,2-3H3,InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3,InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3,InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3,InChI=1S/C16H20N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,1-2,7-8,17-18H2,InChI=1S/C15H25Cl/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14H,3,5-9H2,1-2,4H3,InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3,InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3,InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16447848,240.16264864,240.16264864,240.16264864
CNP0188829,CNP0108912,CNP0361448,CNP0239786,CNP0287414,CNP0256541,CNP0240127,CNP0051418,CNP0331541,CNP0101259,CNP0152923,CNP0074745
C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C15H25Cl,C16H20N2,C16H20N2,C16H20N2
Harmala alkaloids,nan,nan,nan,nan,Ergoline and derivatives,nan,nan,nan,nan,nan,Benzene and substituted derivatives
C=1C=CC2=C(C1)NC3=C2CCNC34CCCCC4,C(#CCN1CCCCC1C=2C=NC=CC2)C(=C)C,C=1C=CC2=C(C1)NC=C2C3=C(C)CN(C)C(C)C3,C=C(C)CC1C=2NC=3C=CC=CC3C2CCN1C,C=1C=C2NC=C3C2=C(C1)C4CC(C)CN(C)C4C3,C=1C=C2NC=C3C2=C(C1)C(C=C(C)C)C(NC)C3,C=1C=CC2=C(C1)NC3=C2CCN(C)C3C=C(C)C,NC=1C=CC=CC1CCCCC=2C=CC=CC2N,ClC1C2C(=C)CCCC2(C)CCC1C(C)C,C=1C=C(C=CC1C=2C=CC(=CC2)N(C)C)N(C)C,C=1C=CC(=C(C1)NCCNC=2C=CC=CC2C)C,C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2
804,804,804,804,804,804,804,804,804,804,804,804
1.0,0.9354505931482684,0.9130248102233294,0.8650902412696648,0.8365954102760971,0.7595241353401193,0.7222248138794597,0.7135514654031199,0.7134912249993168,0.6205820579302196,0.5949460530051776,0.467647581961447
1.0
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
CCMSLIB00005732498
Benzene and substituted derivatives
CCCCOC1=CC=C(C=C1)CC(=O)NO
973
1.0
1.0
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
CCMSLIB00000569935
Benzene and substituted derivatives
CCCCOc1ccc(CC(O)=NO)cc1
661
1.0
1.0,0.9174807465894604,0.7184671092054321,0.490864711400848,0.4466985218468302,0.279343850363291,0.2775878186229823,0.2775878186229823,0.2773915551906125,0.2773915551906125,0.2615601470669842,0.260442950575427,0.260442950575427,0.2600098481932602,0.2150354304546127,0.2150354304546127,0.2150354304546127,0.1923121756473364,0.1901140451125178,0.0434819726703637
InChI=1S/C13H21NO3/c1-14(2)9-13(17-5)10-6-7-11(15-3)12(8-10)16-4/h6-8,13H,9H2,1-5H3,InChI=1S/C13H21NO3/c1-14(2)7-6-10-8-11(15-3)13(17-5)12(9-10)16-4/h8-9H,6-7H2,1-5H3,InChI=1S/C13H21NO3/c1-8(7-15)14-9(2)12-10(16)5-13(3,4)6-11(12)17/h8,14-15H,5-7H2,1-4H3,InChI=1S/C16H18N2/c1-12(2)8-9-14(17)10-13-11-18(3)16-7-5-4-6-15(13)16/h4-11H,1,17H2,2-3H3/p+1,InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3,InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-12(10-13(16)17)14-11(2)15/h5-8,12H,3-4,9-10H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,9,11,13,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-8-10-11-4-3-5-14(11)7-12(10)15/h6,10-12,15H,3-5,7-8H2,1-2H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-12-7-14-5-3-4-11(14)10(12)8-15/h6,10-12,15H,3-5,7-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3,InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3,InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h7,10-11,13,15H,3-6,8H2,1-2H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h10-11H,2-9H2,1H3
239.152143532,239.152143532,239.152143532,239.15427502809,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532
CNP0382666,CNP0207102,CNP0175787,CNP0426527,CNP0172293,CNP0348328,CNP0171339,CNP0176685,CNP0175245,CNP0325001,CNP0262345,CNP0171937,CNP0235073,CNP0160492,CNP0129861,CNP0170150,CNP0236955,CNP0203486,CNP0234053,CNP0247079
C13H21NO3,C13H21NO3,C13H21NO3,C16H19N2+,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3
Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Tropane alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O(C1=CC=C(C=C1OC)C(OC)CN(C)C)C,O(C=1C=C(C=C(OC)C1OC)CCN(C)C)C,O=C1C(C(=O)CC(C)(C)C1)=C(NC(C)CO)C,C=C(C=CC(=CC1=CN(C=2C=CC=CC12)C)[NH3+])C,O=C1CC2N(C)C1CC3C(CO)C(OCC23)C,O=C(O)CC(NC(=O)C)CC=CC=CCCC,O=C(OC1CC2N(C)C1CC(O)C2)C(=CC)C,O=C(OC1CC2N(C)C1CC(O)C2)C=C(C)C,O=C(OC1CCN2CC=C(CO)C21)C(C)CC,O=C(OC1CCN2CC=C(CO)C21)CC(C)C,O=C(OCC1C(O)CN2CCCC21)C=C(C)C,O=C(OC1CN2CCCC2C1CO)C(=CC)C,O=C(OC1CN2CCCC2C1CO)C=C(C)C,O=C(OC1CCN2CCC(CO)C21)C=C(C)C,O=C(OC1CC2N(C)C(C1)C(O)C2)C(=CC)C,O=C(OC1CC2CCC(C1)N2(=O)C)C(=CC)C,O=C(OC1CC2N(C)C(C1)C(O)C2)C=C(C)C,O=C(OCC1CCN2CCC(O)C21)C=C(C)C,O=C(OCC1CCN2CCC(O)C21)C(=CC)C,O=C1N(CCC1)CCCCC2OC(=O)C(C)C2
669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669
1.0,0.9832136472224915,0.7897419908349016,0.6880659486000327,0.6722163647985316,0.5901902222265566,0.5897367712108746,0.5896785293442244,0.5879123004439253,0.5879123004439253,0.5821589751600317,0.5804120358498399,0.580531284128631,0.581320920190372,0.5629205553908202,0.5630286202103413,0.562816646427516,0.5513580358714185,0.5507607860975874,0.5021148345595653
1.0,0.8202456705275334,0.6437213377294387,0.2822292945557747,0.2501130040541858,0.2208003466499161,0.1987544803924916,0.1232661781625321,0.0576937929555556
InChI=1S/C15H26N4O2/c1-10(2)14-16-15(21-17-14)13-8-12(20)9-19(13)11-4-6-18(3)7-5-11/h10-13,20H,4-9H2,1-3H3/p+1,InChI=1S/C17H29NO3/c1-2-3-13(10-11-19)4-8-16(20)9-6-14-5-7-15(18)12-17(14)21/h5,13,15,19H,2-4,6-12,18H2,1H3,InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+1,InChI=1S/C17H29NO3/c1-13(8-4-3-7-11-19)12-14-16(20)17(2,21)15-9-5-6-10-18(14)15/h3-4,8,14-16,19-21H,5-7,9-12H2,1-2H3,InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)20)14-18-15(2)19/h4,11-12,17H,1,5-10,13-14H2,2-3H3,(H,18,19),InChI=1S/C17H29NO3/c1-13(2)15(20)8-11-17(4,21-5)14-6-9-16(3,10-7-14)18-12-19/h8,11-14H,6-7,9-10H2,1-5H3,(H,18,19),InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3,InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3,InChI=1S/C17H29NO3/c1-12(10-14-11-13(2)17(19)21-14)15-6-3-4-8-18(20)9-5-7-16(15)18/h12-16H,3-11H2,1-2H3
295.21285252409,295.214743788,295.21687528409,295.214743788,295.214743788,295.214743788,295.214743788,295.214743788,295.214743788
CNP0050734,CNP0436787,CNP0052190,CNP0073032,CNP0018804,CNP0433005,CNP0279970,CNP0212069,CNP0064411
C15H27N4O2+,C17H29NO3,C20H27N2+,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3
nan,nan,nan,Indolizidines,nan,nan,nan,Indoles and derivatives,nan
OC1CN(C(C2=NC(=NO2)C(C)C)C1)C3CC[NH+](C)CC3,O=C1C(=CCC(N)C1)CCC(=O)CCC(CCO)CCC,C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CC(C)C[NH+](C)C,OCCC=CC=C(C)CC1N2CCCCC2C(O)(C)C1O,O=C(OC(CC=CCCCCCCC=C)CNC(=O)C)C,O=CNC1(C)CCC(CC1)C(OC)(C=CC(=O)C(C)C)C,O=C1N(C(=O)CC1)CCC2(CCOC(C)(CC)C2)C(C)C,O=C(OC)C1C(C(O)C2N(C)CC3CCC1C23C)C(C)C,O=C1OC(CC1C)CC(C)C2CCCCN3(=O)CCCC23
974,974,974,974,974,974,974,974,974
1.0,0.9137806755345771,0.8128292410870233,0.6317374347185162,0.6079300036353388,0.5891839021332433,0.617972576602656,0.5730793550893365,0.56606260470846
1.0,0.9763570952189616,0.9428054444192082,0.9281819500403704,0.9136028012816454,0.9086986323310908,0.9067138624647966,0.8913417676299098,0.8855266762417006,0.8844101003008294,0.88375859368398,0.8771526546251802,0.87382622976662,0.873442424303559,0.8672988578939759,0.8647331500279758,0.864666291516901,0.8645132203691965,0.8566720563143253,0.8525433875670256,0.8525432607127963,0.852414979101674,0.8515527577527466,0.850924692420216,0.8505186553008647,0.8461497372743999,0.8438442744135469,0.8387567169782224,0.8359862752111795,0.8312065661135147,0.8299136519239855,0.8282730317689398,0.8267633284669551,0.8249743417980716,0.8207216272924713,0.8198567560101628,0.8105385221455906,0.8090670618198009,0.8053818137909746,0.8028080338343474,0.8020329986270411,0.80192918720253,0.8018289462326165,0.8011901399945051,0.8002233781775385,0.7955340290923704,0.7937355093414138,0.7933613766276196,0.792925403842595,0.7922628471321057,0.7913724106663163,0.7887083527911045,0.7882480374263661,0.7881485519097361,0.7867319580555006,0.7846153454147508,0.7821553999754481,0.7820773745643977,0.7815907844068603,0.7801065632267075,0.7744443540325723,0.7731420248303214,0.7712296680615046,0.7708339328045997,0.7685180019896002,0.7671180791865873,0.7643633441050731,0.7642043260900547,0.7543104937670128,0.7531830783761998,0.7528699553681922,0.7521793282311028,0.7517154887149696,0.749359346259127,0.7466000495197525,0.7450625421686792,0.7433712042729631,0.7406921587890863,0.7405912467515866,0.7398392452701352,0.7372017624416867,0.7353044828005748,0.7329356172254887,0.7273928703438567,0.7267110136720434,0.7192674239598554,0.7188539455269137,0.718772375753334,0.7167380698089234,0.7165181529603588,0.7163303692011276,0.7146400132324183,0.7118600866874292,0.7117538480218867,0.7113207428718413,0.7069467129305,0.706534870816329,0.7034614466607851,0.703311865416461,0.7003638058909324,0.6928018761122481,0.6893551122083642,0.687186715815061,0.684791514896461,0.6832116627858618,0.682003181944585,0.6800393568392548,0.6782872333789927,0.6766299882238829,0.6528483686908433,0.649180436356223,0.6270212141720857,0.6030259108233449,0.5032374887735094,0.451267569500519,0.3545416342918756
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CNP0157312,CNP0347048,CNP0133636,CNP0254729,CNP0281571,CNP0104438,CNP0181847,CNP0150982,CNP0196982,CNP0175882,CNP0161745,CNP0192271,CNP0372897,CNP0341755,CNP0317424,CNP0236791,CNP0288517,CNP0275464,CNP0185408,CNP0109189,CNP0226041,CNP0251147,CNP0139049,CNP0321285,CNP0084722,CNP0188438,CNP0245260,CNP0102909,CNP0285648,CNP0281207,CNP0210727,CNP0174487,CNP0106362,CNP0096627,CNP0198126,CNP0390483,CNP0299018,CNP0229675,CNP0264592,CNP0228089,CNP0074933,CNP0061029,CNP0169468,CNP0406016,CNP0302614,CNP0164954,CNP0139165,CNP0077897,CNP0436693,CNP0347866,CNP0123705,CNP0249128,CNP0327282,CNP0255167,CNP0131689,CNP0355548,CNP0299372,CNP0287241,CNP0245337,CNP0134925,CNP0311929,CNP0392430,CNP0261672,CNP0299380,CNP0301423,CNP0362349,CNP0357820,CNP0030036,CNP0134820,CNP0169227,CNP0413344,CNP0212434,CNP0274477,CNP0361547,CNP0216890,CNP0073131,CNP0251477,CNP0209163,CNP0144400,CNP0310033,CNP0138761,CNP0183517,CNP0179106,CNP0388641,CNP0249112,CNP0025916,CNP0168478,CNP0156315,CNP0120144,CNP0116719,CNP0419111,CNP0115474,CNP0139428,CNP0257147,CNP0430438,CNP0393581,CNP0386001,CNP0292321,CNP0283469,CNP0170157,CNP0116809,CNP0235024,CNP0250464,CNP0228575,CNP0077398,CNP0395578,CNP0073066,CNP0189652,CNP0140252,CNP0278199,CNP0100824,CNP0079555,CNP0095604,CNP0115638,CNP0090786,CNP0027265
C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C19H22N+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Dibenzocycloheptenes
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InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24),InChI=1S/C18H14N2O6/c21-12-7-10(25-9-15(22)20-6-5-19-18(20)24)8-14-16(12)17(23)11-3-1-2-4-13(11)26-14/h1-4,7-8,21H,5-6,9H2,(H,19,24),InChI=1S/C16H18O9/c1-16(15(22)23)7-11(19)13(21)14(25-16)24-12(20)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-14,17-19,21H,7H2,1H3,(H,22,23),InChI=1S/C16H18O9/c1-6-2-7(18)3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3,InChI=1S/C16H18O9/c1-6-7(18)2-3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3,InChI=1S/C16H18O9/c1-6-2-9(19)8-3-7(18)4-10(15(8)23-6)24-16-14(22)13(21)12(20)11(5-17)25-16/h2-4,11-14,16-18,20-22H,5H2,1H3,InChI=1S/C16H18O9/c1-6-2-7-3-8(18)4-9(11(7)15(22)23-6)24-16-14(21)13(20)12(19)10(5-17)25-16/h2-4,10,12-14,16-21H,5H2,1H3,InChI=1S/C16H18O9/c1-6-5-23-9-3-7(2-8(18)11(9)12(6)19)24-16-15(22)14(21)13(20)10(4-17)25-16/h2-3,5,10,13-18,20-22H,4H2,1H3,InChI=1S/C16H18O9/c1-6-5-23-8-2-7(18)3-9(11(8)12(6)19)24-16-15(22)14(21)13(20)10(4-17)25-16/h2-3,5,10,13-18,20-22H,4H2,1H3,InChI=1S/C16H18O9/c1-6-2-8(19)12-9(23-6)3-7(18)4-10(12)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-18,20-22H,5H2,1H3,InChI=1S/C16H18O9/c1-22-8-4-2-7-3-5-10(18)24-14(7)15(8)25-16-13(21)12(20)11(19)9(6-17)23-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3,InChI=1S/C16H18O9/c1-6-2-8(18)7-3-9(19)11(4-10(7)23-6)24-16-15(22)14(21)13(20)12(5-17)25-16/h2-4,12-17,19-22H,5H2,1H3,InChI=1S/C16H18O9/c1-22-15-8(4-2-7-3-5-10(18)25-14(7)15)23-16-13(21)12(20)11(19)9(6-17)24-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3,InChI=1S/C12H14N6O7/c19-2-4(21)6(22)3(20)1-18-8-5(10(23)17-12(25)15-8)13-7-9(18)16-11(24)14-7/h3-4,6,19-22H,1-2H2,(H,13,14,24)(H2,15,17,23,25),InChI=1S/C16H18O9/c1-6-2-7-3-8(4-9(18)11(7)15(22)23-6)24-16-14(21)13(20)12(19)10(5-17)25-16/h2-4,10,12-14,16-21H,5H2,1H3,InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3,InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3,InChI=1S/C16H18O9/c17-6-11-13(20)16(22,7-18)14(21)15(25-11)23-9-3-1-8-2-4-12(19)24-10(8)5-9/h1-5,11,13-15,17-18,20-22H,6-7H2,InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3,InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3,InChI=1S/C16H18O9/c1-23-11-6-8(2-4-9(11)17)3-5-12(19)24-7-10(18)15-13(20)14(21)16(22)25-15/h2-6,10,13-15,17-18,20-21H,7H2,1H3,InChI=1S/C16H18O9/c17-5-7-12(20)13(21)14(22)15(23)16(7)25-10-3-6-1-2-11(19)24-9(6)4-8(10)18/h1-4,7,12-18,20-23H,5H2,InChI=1S/C16H18O9/c17-9-3-1-7(5-10(9)18)2-4-12(19)25-11-6-8(16(23)24)13(20)15(22)14(11)21/h1-5,8,11,13-15,17-18,20-22H,6H2,(H,23,24),InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21),InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23),InChI=1S/C18H14N2O6/c21-15-13(14(17(23)24)18(25)26)16(22)20(12-9-5-2-6-10-12)19(15)11-7-3-1-4-8-11/h1-10,13-14H,(H,23,24)(H,25,26),InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20),InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18),InChI=1S/C18H14N2O6/c21-16(20-6-5-19-18(20)23)10-25-12-3-4-13-14(8-12)26-15(17(13)22)9-11-2-1-7-24-11/h1-4,7-9H,5-6,10H2,(H,19,23),InChI=1S/C16H18O9/c1-14(21)11-10(18)8-7(5-4-6(9(8)17)12(19)24-3)25-16(11,23)15(2,22)13(14)20/h4-5,11,13,17,20-23H,1-3H3,InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3,InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3,InChI=1S/C16H18O9/c17-9-2-1-7(3-10(9)18)4-11(19)13(21)8-5-16(25,15(23)24)6-12(20)14(8)22/h1-3,8,12,14,17-18,20,22,25H,4-6H2,(H,23,24),InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-7-8-14-15(10-13)26-16(17(14)21)9-11-3-5-12(6-4-11)20(23)24/h3-10H,1-2H3,InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-6-7-14-15(10-13)26-16(17(14)21)9-11-4-3-5-12(8-11)20(23)24/h3-10H,1-2H3,InChI=1S/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-2,InChI=1S/C15H16ClFN4O3/c16-9-4-20-21(6-9)13-14(22)12(11-7-23-15(13)24-11)19-3-8-1-2-18-5-10(8)17/h1-2,4-6,11-15,19,22H,3,7H2,InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19),InChI=1S/C16H18O9/c17-9-3-1-2-8(13(9)21)4-5-12(20)25-14-10(18)6-16(24,15(22)23)7-11(14)19/h1-5,10-11,14,17-19,21,24H,6-7H2,(H,22,23),InChI=1S/C20H18O4S/c21-19-16-9-8-14(23-20(22)13-5-2-1-3-6-13)11-17(16)24-18(19)12-15-7-4-10-25-15/h4,7-13H,1-3,5-6H2,InChI=1S/C16H18O9/c17-9-3-8(4-10(18)5-9)1-2-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23),InChI=1S/C15H18N2O6S/c1-17-6-5-9-10(15(17)18)11(21-2)12-13(23-7-22-12)14(9)24(19,20)16-8-3-4-8/h8,16H,3-7H2,1-2H3,InChI=1S/C18H14N2O6/c1-9(21)26-13-8-7-11(18(23)25-3)15-16(13)20-14-10(17(22)24-2)5-4-6-12(14)19-15/h4-8H,1-3H3,InChI=1S/C17H19ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h7-8,12H,5-6H2,1-4H3,InChI=1S/C18H14N2O6/c21-15(19-13-7-3-1-5-11(13)17(23)24)9-10-16(22)20-14-8-4-2-6-12(14)18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26),InChI=1S/C18H14N2O6/c21-7-19-12-3-10-5-15(25)16(26)6-11(10)17(18(12)20-8-22)9-1-2-13(23)14(24)4-9/h1-8,23-26H,(H,19,21)(H,20,22),InChI=1S/C18H15N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,7,9,14,17,22,24H,1-2,4H2,(H,19,20,23)/p+1
354.0885572959999,354.085186168,354.09508215599993,354.09508215599993,354.09508215599993,354.095082156,354.09508215599993,354.095082156,354.09508215599993,354.09508215599993,354.095082156,354.095082156,354.095082156,354.092396788,354.095082156,354.095082156,354.095082156,354.095082156,354.09508215599993,354.095082156,354.09508215599993,354.095082156,354.09508215599993,354.09508215599993,354.09508215599993,354.085186168,354.08518616799995,354.09508215599993,354.08518616799995,354.09508215599993,354.09508215599993,354.09508215599993,354.09508215599993,354.085186168,354.085186168,354.08628332782,354.0894962719999,354.088557296,354.09508215599993,354.09258005600003,354.09508215599993,354.088557296,354.08518616799995,354.087016008,354.08518616799995,354.08518616799995,354.09068879209
CNP0289038,CNP0398327,CNP0196495,CNP0302257,CNP0184195,CNP0306558,CNP0281085,CNP0187274,CNP0316413,CNP0239646,CNP0132340,CNP0294621,CNP0140509,CNP0177636,CNP0290094,CNP0295195,CNP0141957,CNP0113184,CNP0221645,CNP0220832,CNP0282210,CNP0259234,CNP0114905,CNP0209783,CNP0148557,CNP0264659,CNP0072259,CNP0320094,CNP0407028,CNP0203408,CNP0190857,CNP0278335,CNP0338069,CNP0183843,CNP0262858,CNP0044082,CNP0356696,CNP0046751,CNP0205371,CNP0055687,CNP0221792,CNP0406597,CNP0412434,CNP0169644,CNP0432982,CNP0376200,CNP0080005
C15H18N2O6S,C18H14N2O6,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C12H14N6O7,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C18H14N2O6,C18H14N2O6,C16H18O9,C18H14N2O6,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C18H14N2O6,C18H14N2O6,C18H14N2O6-2,C15H16ClFN4O3,C15H18N2O6S,C16H18O9,C20H18O4S,C16H18O9,C15H18N2O6S,C18H14N2O6,C17H19ClO6,C18H14N2O6,C18H14N2O6,C18H16N3O3S+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
N#COC([S-])=[NH+]CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1,O=C1C=2C=CC=CC2OC=3C=C(OCC(=O)N4C(=O)NCC4)C=C(O)C13,O=C(O)C1(OC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1)C,O=C1OC2=CC(O)=CC(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C,O=C1OC2=CC=C(O)C(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C,O=C1C=C(OC=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC12)C,O=C1OC(=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C12)C,O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC=C1C,O=C1C=2C(OC=C1C)=CC(O)=CC2OC3OC(CO)C(O)C(O)C3O,O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C,O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=CC2C=C1,O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C12)C,O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1,O=C1N=C2C(=NC=3C(=O)NC(=O)NC3N2CC(O)C(O)C(O)CO)N1,O=C1OC(=CC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=C(O)C12)C,O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C,O=C1OC=2C=C(OC)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1,O=C1OC=2C=C(OC3OC(CO)C(O)C(O)(CO)C3O)C=CC2C=C1,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C,O=C1C=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC12,O=C(OCC(O)C1OC(=O)C(O)C1O)C=CC2=CC=C(O)C(OC)=C2,O=C1OC=2C=C(O)C(OC3C(O)C(O)C(O)C(O)C3CO)=CC2C=C1,O=C(O)C1CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O,O=C(OC(C(=O)O)CC(=O)OC)C=CC1=CC(OC)=C(O)C(OC)=C1,O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1,O=C(O)C(C(=O)O)C1C(=O)N(C=2C=CC=CC2)N(C1=O)C=3C=CC=CC3,O=C1C=2C=CC=C(O)C2C=3C(O)=C4NN=C5C4=C(C13)C(O)C(O)C5(O)C,O=C(OC(C(=O)OC)CC(=O)O)C=CC1=CC(OC)=C(O)C(OC)=C1,O=C1C(OC2=CC(OCC(=O)N3C(=O)NCC3)=CC=C12)=CC=4OC=CC4,O=C(OC)C1=CC=C2OC3(O)C(C(=O)C2=C1O)C(O)(C)C(O)C3(O)C,O=C1C2=CC(OC)=CC(O)=C2C(=O)C3(O)C(O)C(O)C(O)(C)CC13O,O=C1C=2C=C(O)C=C(OC)C2C(=O)C3(O)C(O)C(O)C(O)(C)CC13O,O=C(O)C1(O)CC(O)C(O)C(C(=O)C(=O)CC2=CC=C(O)C(O)=C2)C1,O=C(OC1=CC=C2C(=O)C(OC2=C1)=CC3=CC=C(C=C3)[N+](=O)[O-])N(C)C,O=C(OC1=CC=C2C(=O)C(OC2=C1)=CC3=CC=CC(=C3)[N+](=O)[O-])N(C)C,O=C([O-])CC(NC(=O)C=1C=CC=CC1NC(=O)C=2C=CC=CC2)C(=O)[O-],FC=1C=NC=CC1CNC2C(O)C(N3N=CC(Cl)=C3)C4OCC2O4,O=C(O)CNC(=O)C1N(O)C(CS)C(C2=CC=C3OCOC3=C2)C1,O=C(O)C1(O)CC(O)C(OC(=O)C=CC=2C=CC=C(O)C2O)C(O)C1,O=C(OC1=CC=C2C(OC(=CC=3SC=CC3)C2=O)=C1)C4CCCCC4,O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC=2C=C(O)C=C(O)C2)C1,O=C1C2=C(OC)C=3OCOC3C(=C2CCN1C)S(=O)(=O)NC4CC4,O=C(OC)C=1C=CC=C2N=C3C(=NC21)C(OC(=O)C)=CC=C3C(=O)OC,O=C1C=2C(OC)=CC(OC)=C(Cl)C2OC13C(OC)CC(=O)CC3C,O=C(O)C=1C=CC=CC1NC(=O)C=CC(=O)NC=2C=CC=CC2C(=O)O,O=CNC=1C=C2C=C(O)C(O)=CC2=C(C=3C=CC(O)=C(O)C3)C1NC=O,O=C1C=2[N-]C=C3C2C4=C5C1=[NH+]C6SC7=CC(O)C(C(O)C75C6)[NH+]4CC3
288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288
1.0,0.9628285037822013,0.883066113138548,0.9985890516941895,0.9865583893151839,0.9204279396435319,0.9688149860457398,0.9822737050920813,0.9707566208365414,0.9563117313721097,0.9198487082800018,0.9471884454542561,0.9363343557942173,0.8339700146929508,0.9483429273891336,0.9458431752248893,0.9255648819318614,0.9561076509240543,0.9204864753717833,0.9011378989295318,0.8335460771864944,0.9287896572276605,0.8135122419537353,0.818649045875566,0.8050549228827624,0.7911523741686313,0.7976325485279083,0.8054557527522368,0.809178423996978,0.8088791347686187,0.8090657812031407,0.8084757333023235,0.7950095371419725,0.7812607061177399,0.7794208645546936,0.7597950365670556,0.7480708660739591,0.7600610519583807,0.7562146441340849,0.7541771690859826,0.7416954827260315,0.6645823872577581,0.6671026892054303,0.6658678423780212,0.6213709299283952,0.5952708791399176,0.4473493241822666
1.0,0.9715078106159222,0.9473815610375796,0.9466084077262086,0.9333773440156676,0.9237547768993056,0.9199314082854482,0.9119535725530358,0.9049956415264137,0.9011054615212984,0.8974529567229969,0.8964982923579689,0.8934716698218629,0.8932979504559782,0.8883702907147374,0.8880421044934914,0.8880370604523122,0.8819857192647407,0.8769957834429287,0.8763738830971985,0.8749492727448576,0.8652012602992256,0.8602018973872275,0.8593786556129855,0.8555313747408408,0.8538716509820846,0.8491911449430635,0.8490182037229778,0.8483060488480084,0.8471727123292515,0.8469197192127057,0.8435252604134462,0.8428234478229925,0.8425795242604086,0.8397039958091156,0.8383975193143096,0.8374499505753698,0.8372160817070206,0.8353022754784678,0.8347260568051301,0.8331854948097408,0.8321876825102169,0.826956643828868,0.8262368115882031,0.8253579899685931,0.8246814637349283,0.8225248210587708,0.8218269425554308,0.8184418751175453,0.8150382921074771,0.8135521730228745,0.8100361396638881,0.8087032689736052,0.8062861052700177,0.8053078725344975,0.80133373648919,0.7998847259813474,0.7939359314278597,0.7904786150353179,0.7885895343522565,0.7860831119155559,0.7857283562782285,0.7836795489181391,0.770724311330597,0.7515545490181311,0.743790673959682,0.7356803765482247,0.7258921864117651,0.7141562857433845,0.710344841463073,0.6622119925322528,0.6518584630567168
InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3,InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3,InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3,InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3,InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3,InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3,InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3,InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3,InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3,InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3,InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15),InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3,InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3,InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3,InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3,InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13),InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3,InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9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208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.143644512,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988
CNP0306646,CNP0407109,CNP0428810,CNP0233198,CNP0308010,CNP0343619,CNP0300645,CNP0403107,CNP0017601,CNP0139946,CNP0218693,CNP0275449,CNP0316997,CNP0053733,CNP0114795,CNP0145869,CNP0305639,CNP0273065,CNP0155444,CNP0040895,CNP0129625,CNP0312260,CNP0207098,CNP0351150,CNP0108782,CNP0396277,CNP0340986,CNP0048639,CNP0178691,CNP0239507,CNP0111409,CNP0423822,CNP0167581,CNP0361370,CNP0123041,CNP0199089,CNP0145961,CNP0188717,CNP0104239,CNP0130362,CNP0215079,CNP0028008,CNP0269169,CNP0352084,CNP0140238,CNP0173706,CNP0347534,CNP0138974,CNP0205660,CNP0156797,CNP0068469,CNP0365023,CNP0282323,CNP0434770,CNP0359289,CNP0343774,CNP0184417,CNP0340681,CNP0174253,CNP0179349,CNP0095832,CNP0003420,CNP0293084,CNP0197012,CNP0089552,CNP0273182,CNP0278462,CNP0133015,CNP0171293,CNP0358295,CNP0362463,CNP0370971
C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C9H16N6,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan
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CNP0347048,CNP0275464,CNP0157312,CNP0192271,CNP0150982,CNP0168478,CNP0254729,CNP0226041,CNP0139165,CNP0229675,CNP0181847,CNP0288517,CNP0061029,CNP0302614,CNP0196982,CNP0228089,CNP0406016,CNP0074933,CNP0139428,CNP0133636,CNP0073131,CNP0317424,CNP0109189,CNP0131689,CNP0139049,CNP0311929,CNP0188438,CNP0321285,CNP0161745,CNP0096627,CNP0281207,CNP0134925,CNP0104438,CNP0245337,CNP0285648,CNP0283469,CNP0164954,CNP0419111,CNP0116719,CNP0102909,CNP0281571,CNP0347866,CNP0174487,CNP0299380,CNP0299018,CNP0251477,CNP0341755,CNP0175882,CNP0123705,CNP0245260,CNP0436693,CNP0287241,CNP0138761,CNP0310033,CNP0372897,CNP0390483,CNP0169468,CNP0301423,CNP0077897,CNP0169227,CNP0355548,CNP0210727,CNP0362349,CNP0106362,CNP0120144,CNP0212434,CNP0393581,CNP0361547,CNP0249112,CNP0236791,CNP0261672,CNP0198126,CNP0025916,CNP0115474,CNP0185408,CNP0170157,CNP0299372,CNP0228575,CNP0255167,CNP0077398,CNP0274477,CNP0073066,CNP0250464,CNP0357820,CNP0392430,CNP0249128,CNP0134820,CNP0156315,CNP0251147,CNP0183517,CNP0264592,CNP0292321,CNP0235024,CNP0140252,CNP0084722,CNP0179106,CNP0395578,CNP0327282,CNP0430438,CNP0386001,CNP0257147,CNP0189652,CNP0144400,CNP0079555,CNP0090786,CNP0278199,CNP0413344,CNP0388641,CNP0095604,CNP0216890,CNP0209163,CNP0116809,CNP0100824,CNP0030036,CNP0115638,CNP0027265
C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C19H22N+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dibenzocycloheptenes
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891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891,891
1.0,0.81175893209605,0.9024968661674663,0.8404170758649657,0.8638559591241546,0.7780096329588926,0.8410831679233293,0.9433533658377721,0.8833096945934129,0.8696756273577023,0.8781033387843765,0.9152925410224527,0.876201190908033,0.9281444702308865,0.8895999328183174,0.9030677527145418,0.9134149815454803,0.9007764398270955,0.8568780003839519,0.82519739031487,0.8772455838562861,0.8706827656944427,0.8420589843232993,0.8805881050263343,0.8518758851446838,0.9134602119102558,0.8793189867436884,0.8794234105828784,0.9249624939506282,0.7833811424955246,0.873904477504008,0.8502545198214446,0.8289878704695788,0.8903256242023068,0.8371120221234599,0.8671849117425988,0.8927868361356703,0.8811469678470509,0.8878392833262808,0.8848597128634372,0.8298564111384141,0.8491789925160236,0.8797694513946365,0.819401850769134,0.8202473578345596,0.837471751067227,0.8444737552405625,0.7878480067795387,0.8834165692830288,0.8270847556047511,0.8586882425360145,0.8251328313983299,0.8025217143774578,0.8196096304194267,0.8757666855801238,0.8612242980518192,0.8365823438644779,0.7554698799437941,0.792804643971217,0.8807250307159835,0.8386018566865612,0.8146892212106694,0.8141754939736804,0.7327240221384667,0.8291577024663794,0.7998952595106262,0.7396163584753858,0.820881534526451,0.8237162869818392,0.8506556025405253,0.8565383606832038,0.8518522766777858,0.8598365536153121,0.8005982578983619,0.8482121419543492,0.7945429989604755,0.842557096074849,0.8433633570201868,0.7735498160271627,0.8279538516032627,0.8114794347155514,0.8271432770823255,0.8468570475816363,0.7799373104877012,0.798125860969441,0.7411580024031094,0.8102131805953351,0.8225970637894707,0.7047699261732974,0.7899726827975053,0.7824159525058274,0.7848330884463455,0.7815050133377124,0.7870925994834971,0.6992344820016075,0.6995360048959793,0.85061675235909,0.7365430039562091,0.7784417621401662,0.8161146265151878,0.6976294719459081,0.7282409848051307,0.789382992989369,0.7736821669173409,0.7643610769567611,0.6862128017368981,0.7608863470701567,0.6870200123354012,0.7355681962282301,0.7111085971501627,0.7536049539063766,0.7277749513611981,0.7266817093987822,0.661387656061385,0.6450369462288296,0.6088090571905583
1.0,0.9244950912520028,0.9106957256690577,0.9063110634390472,0.8998696070709061,0.8995811707182902,0.8991720396701192,0.8955237380485475,0.8940725353955024,0.8797149165506327,0.8712325217458169,0.8593066434546158,0.8487349347016279,0.7939878318239543,0.7750555571272238,0.7542405882838146,0.2647092021424488
InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16),InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3,InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16),InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3,InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2,InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3,InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1
226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.13387393209
CNP0433614,CNP0384228,CNP0161635,CNP0237425,CNP0130982,CNP0262476,CNP0353035,CNP0292997,CNP0332178,CNP0254987,CNP0089413,CNP0244564,CNP0224945,CNP0044804,CNP0383990,CNP0240530,CNP0429688
C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C14H16N3+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CNC(C(=O)N1C(=O)CCC1)CC(C)C,O=C(N)CC1C(=O)NC(C(=O)C1)C(C)CC,O=C1N(O)C(C(=O)N2CCCC12)C(C)CC,O=C1NC(C(=O)N2CC(O)CC12)CC(C)C,O=C1NC(C(=O)N2CCCC12O)CC(C)C,O=C1NC(C(=O)N2CC(O)CC12)C(C)CC,O=C1NC(C(=O)N2CCCC12O)C(C)CC,O=C1NC(C(=O)N2C(O)CCC12)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)C(O)(C)C,O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC,O=C1NC(=O)C(C(=O)N1C(C)C)(CC)CC,OCC=1ON=C(C1)CC2(NCCC)COC2,O=C1C(=NC=C(N1O)C(O)(C)C)CC(C)C,O=C1OCC2N1CCN(C2)C3CCOCC3,O=C1NC(C(=O)N2CCCC12)CC(O)(C)C,OCCC=1ON=C(C1)CC2(N(C)C)COC2,NC=1C=CC(=CC1)C2=CC=C3[N+](=C2N)CCC3
340,340,340,340,340,340,340,340,340,340,340,340,340,340,340,340,340
0.6010611316993143,0.49535917123404366,0.4751925912594045,1.0,0.977380586991048,0.9983640122012734,0.9772110134474814,0.9881402941606824,0.44789473316599554,0.456085352688427,0.518359503131761,0.4426757270294943,0.4369961265295755,0.43440993964006414,0.984572575167356,0.4153621648479473,0.29429189765833763
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3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3,InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2
210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.08841482391,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928
CNP0301191,CNP0352277,CNP0178976,CNP0357836,CNP0220735,CNP0102876,CNP0288785,CNP0382661,CNP0148275,CNP0130282,CNP0202737,CNP0319860,CNP0247993,CNP0314340,CNP0146016,CNP0257784,CNP0081900,CNP0312359,CNP0245420,CNP0226577,CNP0276280,CNP0174750,CNP0310697,CNP0072471,CNP0088314,CNP0256491,CNP0071873,CNP0163907,CNP0166292,CNP0284122,CNP0302375,CNP0325841,CNP0125109,CNP0230079,CNP0291449,CNP0212102,CNP0285328,CNP0076257,CNP0076257,CNP0076072,CNP0272972,CNP0434930,CNP0194275,CNP0226545,CNP0072855,CNP0355189,CNP0111817,CNP0428823,CNP0089238,CNP0355991,CNP0136785,CNP0059128,CNP0305972,CNP0307249,CNP0308769,CNP0314771,CNP0325556,CNP0165012,CNP0185615,CNP0381789,CNP0196941,CNP0229031,CNP0281185,CNP0203533,CNP0382473,CNP0207166,CNP0075877,CNP0315418,CNP0207998,CNP0148942,CNP0188116,CNP0417601,CNP0120530,CNP0240804,CNP0173691,CNP0309389,CNP0429666,CNP0151252,CNP0354993,CNP0266121,CNP0136255,CNP0436230,CNP0210081,CNP0177223,CNP0128246,CNP0284915,CNP0181966,CNP0111416,CNP0106120,CNP0144650,CNP0400105,CNP0075612,CNP0113706,CNP0211443,CNP0321188,CNP0098151,CNP0211567,CNP0134115,CNP0391240,CNP0306409,CNP0216363,CNP0206618,CNP0228435,CNP0220302,CNP0223641,CNP0309281,CNP0367835,CNP0167502,CNP0030736,CNP0127369,CNP0252178,CNP0199132,CNP0108868,CNP0215751,CNP0426744,CNP0201827,CNP0186370,CNP0341725,CNP0219258,CNP0278939,CNP0354838,CNP0048610,CNP0164119,CNP0317589,CNP0354840,CNP0228786,CNP0126175,CNP0225671
C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C9H12N3O3-,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)C=CC=1OC(CC(=O)C1)CC,O=C1OC(=CC(OC)=C1)C2OC2CCC,O=C1OC2=C(C(OC)=C1)COC(C2)CC,O=C1OC(=C)C(=CC(O)CC)C(OC)=C1,O=C1OC(=C(C(OC)=C1)CC(=O)CC)C,O=C1C=C(C(=O)C(OC)=C1OC)CCC,O=C(C1=CC(OC)=C(O)C(OC)=C1)CC,OC=1C=C2C(=C(O)C1OC)COC(C)C2,O=C(C1=C(O)C=C(OC)C(=C1O)C)CC,O=C(O)C=CC=CC=CC(O)C1(OC1)C,O=C(O)C1=CC=C(C(O)=C1OC)C(C)C,O=C(O)C1=C(O)C=C(OC)C=C1CCC,O=C1OC(=C(C(OC)=C1)C2OC2CC)C,O=C1OC(=C(C(OC)=C1)C(=O)CCC)C,O=C(OC)C=1C(O)=CC(O)=CC1CCC,O=C(OC)C1=CC=C(O)C(=C1O)C(C)C,O=C([O-])C(NC(=O)C)CC=1N=CN(C1)C,O=C1OC(=CC(OC)=C1)C(=O)CC(C)C,O=CC1=C(O)C=C(C(O)=C1OC)CCC,O=C1OC(C=2OC(=CC2)C(OC)C)CC1,O=C1C=C(O)C(C(O)=C1C(=O)CC)(C)C,O=C1OC(C(=O)C1=C2OC(CC)CC2)C,O=C1OC(C=CCCCO)=CC(O)=C1C,O=C(C1=C(O)C(=C(O)C=C1OC)CC)C,O=C1C(OC)=C(OC)C=C(C1)CC(=O)C,O=C1OC(C=2OC(CC)CCC(=O)C12)C,O=C1OC(=CC(OC)=C1CO)C(=CC)C,O=C(C1=C(O)C=C(OC)C=C1O)C(C)C,O=C(C1=C(O)C=C(OC)C=C1O)CCC,O=C(C=1C(O)=CC(O)=CC1OC)C(C)C,O=C(C1=C(O)C=C(O)C(=C1O)C)CCC,O=C(C=1C(O)=CC(O)=CC1OC)CCC,OC(C1=CC(OC)=C2OCOC2=C1)CC,O=C(C)CCC1=CC(O)=C(O)C(OC)=C1,O=CCCC1=CC(O)=C(OC)C(OC)=C1,OC=1C=C(C=CCO)C=C(OC)C1OC,O=CCCC1=CC(OC)=C(O)C(OC)=C1,OC=1C(OC)=CC(C=CCO)=CC1OC,OC=1C(OC)=CC(C=CCO)=CC1OC,OC1=C(OC)C=C(C=C1OC)C(O)C=C,O=C(C)CC1=CC(OC)=C(O)C(OC)=C1,O=C1C2=C(C=C(OC2)C)CC(O)C1(O)C,O=C(OC)CCOC1=CC=C(OC)C=C1,O=C(OCC=CC1=C(O)C=C(O)CC1)C,O=C1C=C2C=C(OCC2C(O)C1(O)C)C,O=C1OC(=C(C(OC)=C1)CCC(=O)C)C,O=C1C=C(OC)C(=O)C(=C1C)CC(O)C,O=C1C=CC(O)(C1=C(C=CC)CO)CO,O=C(OCCC1=CC=C(O)C(OC)=C1)C,O=C1OC(=C(C=CC(O)C)C(OC)=C1)C,OC1=CC=C(C=C1OC)C2OCCC2O,OC1=CC=C(C=C1OC)C2OCC(O2)C,O=C(O)C(OC)CC1=CC=C(OC)C=C1,O=C(OCC)C(O)C1=CC=C(OC)C=C1,O=C(OC)C(O)CC1=CC=C(OC)C=C1,O=C(O)C(OC)CC=1C=CC=CC1OC,O=C1C=C(OC)C(O)(C=C1OC)CC=C,O=C1C2=C(OC(C)(C)C1)C(O)C3OC3C2,O=C1C2=C(COC3OCCC(O)C23)CC1,O=C1OC(C=C1C=CC)=CC(O)C(O)C,O=C1OC(C=CC)=C(C(OC)=C1C)CO,O=C(O)CC(O)CCC1=CC=C(O)C=C1,O=C1C=C(C=CC(O)(C)C)C(O)C2OC12,O=C(OCC)C(O)CC1=CC=C(O)C=C1,O=C(OCCC1=CC=C(O)C=C1)C(O)C,O=C1C2=C(OC(C)(C)C1)C3OC3C(O)C2,O=C(O)CCCC1=CC=C(O)C(OC)=C1,O=C(OC)CCC1=CC=C(O)C(OC)=C1,O=C1OC(C)C2OC(C=CC)C(O)C=C12,O=C(O)C(C)CC1=CC=C(O)C(OC)=C1,O=C(OC)CCC1=CC=C(OC)C=C1O,O=C(OC)CCC1=CC=C(OC)C(O)=C1,O=C(OC)C(C=1C=C(O)C(=CC1O)C)C,O=C1C=COC2=CCC(CC)C(O)C12O,O=C(O)CCCCC1=CC=C(O)C(O)=C1,O=C1OC(=CC(OC)=C1C)C(=CCO)C,O=C1OC(=CC(OC)=C1C)C(=CC)CO,O=C(CC=1C=C(O)C=C(O)C1)CC(O)C,O=C1OC(=CC(OC)=C1C)C2(OC2C)C,O=C(OC(C)C)C1=CC=C(O)C(OC)=C1,O=C(C=1C=C(C(O)=C(C1O)COC)C)C,O=C(C=1C=C(C(OC)=C(C1O)CO)C)C,O=C(C=1C(O)=CC(O)=CC1O)CC(C)C,O=C(C1=CC=C(OCC(O)C)C=C1O)C,O=C(OC(C)C)C=1C(O)=CC(O)=CC1C,O=C(C=1C(O)=C(C(OC)=C(C1O)C)C)C,O=C(C1=C(O)C(=C(O)C=C1COC)C)C,O=C1OC(=C(C(OC)=C1)C(O)C=CC)C,O=C(C1=C(O)C=C(OC)C(=C1OC)C)C,O=C(C1=CC(OC)=C(OC)C(OC)=C1)C,O=C1C=CC(O)(CO)C1C(=CC=C)CO,O=C(O)C1=COC(C)C2C(=CCC12)CO,O=C(OCC)C=1C(O)=CC(OC)=CC1C,O=C(OCC)C1=C(O)C(=C(O)C=C1C)C,O=C(OCC)C1=C(O)C=C(O)C(=C1C)C,O=C(C1=CC(O)=CC=C1O)CC(OC)C,O=C1C(=CC(O)C2OC12)C(O)C=C(C)C,O=C(OC=1C=C(O)C=C(O)C1)C(C)CC,O=C(OC)CC1=CC=C(OC)C(OC)=C1,O=C(OC)C1=C(OC)C(=C(O)C=C1C)C,O=C(OC)C=1C(OC)=CC(OC)=CC1C,O=C1C(=CC=C(C)C)C(O)C(O)C2OC12,O=C(O)CCC1=CC=C(OC)C(OC)=C1,O=C(OCC)C=1C(O)=CC(O)=CC1CC,O=C(OC)CC1=CC(OC)=CC=C1OC,O=C(O)CCC1=CC=C(OC)C=C1OC,O=C(OC)C1=C(O)C(=C(OC)C=C1C)C,O=C(C1=CC=C(OC)C(OC)=C1)COC,O=C(OCC)C1=CC=C(OC)C(OC)=C1,O=C(O)C1=C(OC)C(=C(OC)C=C1C)C,O=C(O)C1=CC=C(OCC)C(OCC)=C1,OC(C)CC1=CC(OC)=C2OCOC2=C1,O=C1OCC(=C1C=CC=CC)C(O)(O)C,O=C1C(O)=C(CC=C)C2C(O)CCC12O,O=C(OC)C1=CC=C(C=C1)C(OC)OC,O=C(C=1C(O)=C(C(OC)=CC1OC)C)C,O=C(C=1C(OC)=CC(OC)=CC1OC)C,O=C1OC2C(OC(=O)C2C1=C)CCCC,O=C(OC)C=1C(O)=C(C(O)=C(C1C)C)C,O=C(OC)C1=C(OC)C=C(C=C1OC)C,OC1=CC=CC2=C1C(OC)C(O)CC2O,O=C(OC)C1=CC(OC)=C(C(OC)=C1)C,O=C(OC)C=CC#CCCCC(=O)OC,O=C(OCC)C=1C(OC)=CC=CC1OC,OC1C=2C=CC=C(OC)C2C(O)C(O)C1,O=C(OCC(O)CO)CC=1C=CC=CC1,O=C(C=1C(O)=CC(O)=CC1O)C(C)CC,O=C(OCCOCCO)C=1C=CC=CC1
550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550
1.0,0.9808387821142414,0.9786384586012064,0.973166041035334,0.9575087149076295,0.9623370967038697,0.9338922712586484,0.9345158188554052,0.9300629284940956,0.9218195216347893,0.906556016985141,0.9062960567882294,0.9091165000441478,0.9077655025169314,0.9031613893831941,0.8985730574366004,0.9103595632467195,0.8965563122164705,0.8906484877889954,0.8942355948931128,0.88962575764455,0.887819782233944,0.8762050097821046,0.8714232529434022,0.8791421353079836,0.8713239103947318,0.8644046011207942,0.849134142551416,0.8508293413396298,0.8490534210818171,0.8494615889313558,0.8502713927048353,0.8463535729266715,0.8438336367357613,0.837268174400694,0.8357491666094129,0.8355443589970646,0.8330353780290041,0.8330353780290041,0.832316404893428,0.8334889995325763,0.8333375565190329,0.8234707812159298,0.8248899806633935,0.8252309016071965,0.8160620205882652,0.815621195772799,0.8170676180334769,0.8066647542645018,0.8058302761258544,0.8080965491688501,0.8027990905993284,0.8017319390787249,0.8002171897017538,0.8018103530261484,0.8020338915769708,0.8018733893630706,0.8053396627086946,0.8053809123239879,0.8004151970387778,0.793667106220828,0.8010680935936655,0.8034171868382629,0.793284636322598,0.793039117803087,0.7957366418105879,0.7913256926023109,0.7875138809347396,0.7929981512033055,0.786682983967933,0.7872152342994259,0.7869307121964115,0.7854895079100459,0.7915035506330558,0.7910281254725999,0.780602516535471,0.7809752149248134,0.7872270000381644,0.7818954009941739,0.780384029530865,0.7785836569767812,0.7797146808307116,0.7799795734964632,0.7764861851825668,0.7755185774252412,0.7715193589866821,0.7719476213040942,0.771479410245792,0.7673983593518385,0.7659103209746964,0.7728833423413514,0.7699288971032622,0.7565727689865563,0.7557793531173012,0.7558187071724509,0.7585412536090993,0.7620379933078688,0.7584935512667751,0.7526013219266785,0.7508138426242049,0.7511307088123534,0.7613406655508775,0.7537022736982117,0.7518928778657658,0.7502762845402742,0.7529688693144994,0.7488576000919406,0.7472970865346585,0.7477828442692739,0.7459827941230227,0.7464390339873828,0.7460661421332269,0.7505126795033208,0.752590619265016,0.7334939088682103,0.7229604973137246,0.7198507515794017,0.7263403921916423,0.7156215433064168,0.7156313366286261,0.7193826136971699,0.7095948858866388,0.7163576740791399,0.7045045224770351,0.708282629040184,0.696693647727499,0.679006879633664,0.6686056812283792
1.0,1.0,1.0
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
,,
CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242
,,
Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives
CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O
397,397,397
1.0,1.0,1.0
1.0,1.0,0.998851640088216,0.998851640088216,0.7967915393017582,0.7028673833521948,0.5177353042191102,0.0694949687988774
InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-13(2)11-15-21(29)25-9-5-8-18(25)20(28)24-16(12-14(3)4)22(30)26-10-6-7-17(26)19(27)23-15/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-5-13(3)17-20(28)24-18(14(4)6-2)22(30)26-12-8-10-16(26)21(29)25-11-7-9-15(25)19(27)23-17/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-9-17(26)21(29)25-10-6-8-16(25)20(28)23-15(12-13(2)3)19(27)24-18/h13-18H,5-12H2,1-4H3,(H,23,28)(H,24,27),InChI=1S/C27H36N2O2/c1-27(31)18-20-29(19-10-13-21-11-4-2-5-12-21)24(22-14-6-3-7-15-22)25(27)28-26(30)23-16-8-9-17-23/h2-7,11-12,14-15,23-25,31H,8-10,13,16-20H2,1H3,(H,28,30),InChI=1S/C27H36N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7-9,13-14,20,22-23,25H,6,10-12,15-17H2,1-4H3,InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3,InChI=1S/C27H36N2O2/c1-7-24(31)29-21-11-9-8-10-19(21)28-20-15-26(3,4)16-23(30)25(20)22(29)14-18-13-12-17(2)27(18,5)6/h8-12,18,22,28H,7,13-16H2,1-6H3
420.273655632,420.273655632,420.273655632,420.273655632,420.2776783919999,420.277678392,420.277678392,420.277678392
CNP0179993,CNP0331451,CNP0292958,CNP0377178,CNP0278567,CNP0415816,CNP0367699,CNP0118069
C22H36N4O4,C22H36N4O4,C22H36N4O4,C22H36N4O4,C27H36N2O2,C27H36N2O2,C27H36N2O2,C27H36N2O2
nan,nan,nan,nan,nan,nan,Prenol lipids,Benzodiazepines
O=C1NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC13)C(C)CC)CC(C)C,O=C1NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC13)CC(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC1C(C)CC)C(C)CC,O=C1NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC1CC(C)C)C(C)CC,O=C(NC1C(C=2C=CC=CC2)N(CCCC=3C=CC=CC3)CCC1(O)C)C4CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(C5=CC=CC(=C5)C)C(C)C4)C(=CCC3)C)C,O=C1OC2CC3(C(=CC2C1CN4CCN(C5=CC=CC(=C5C)C)CC4)C(=CCC3)C)C,O=C1C2=C(NC=3C=CC=CC3N(C(=O)CC)C2CC4CC=C(C)C4(C)C)CC(C)(C)C1
412,412,412,412,412,412,412,412
1.0,1.0,0.7236137364521584,0.7236137364521584,0.3832992343932904,0.3377803746530331,0.3003488648592972,0.21022747206922562
1.0,1.0,1.0
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
,,
CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242
,,
Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives
CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O
402,402,402
1.0,1.0,1.0
1.0,1.0,1.0
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
,,
CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242
,,
Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives
CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O
411,411,411
1.0,1.0,1.0
1.0,0.9993065768664546,0.9717557200178316,0.9705528249140688,0.9471037434815264,0.8298242990439769,0.7941098655164509,0.6520783550603957,0.6506611905633416,0.6490851372532355,0.6216960621677461,0.6182825656571772,0.5980581902534792,0.5921408713367258,0.588775609247247,0.5871142258781217,0.5856744770823333,0.584067130729773,0.5719349474066188,0.5667710178705003,0.5576852903428581,0.5514896117932289,0.5507445412972329,0.5367017376877032,0.5340041002621578,0.5242044724191997,0.5209918364565991,0.5205588687098588,0.5154623147352355,0.488800437512173,0.4882262332225966,0.4758499880791899,0.4740796911035899,0.4740041550266805,0.4567931247731206,0.4544250851202407
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19),InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16),InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19),InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3,InChI=1S/C13H12N4O2/c1-7-10-11(14-13(19)16-15-7)8-5-3-4-6-9(8)17(2)12(10)18/h3-6H,1-2H3,(H2,14,16,19),InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19),InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1,InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6(13)12-9(5-11(15)18-12)17-8-3-4-10(14)16-7(8)2/h3-4,6-9,12-13H,5H2,1-2H3,InChI=1S/C13H12N4O2/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19),InChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3,InChI=1S/C12H16O6/c1-4(13)9-11-8(12(15)18-9)6-3-7(14)16-5(2)10(6)17-11/h4-6,8-11,13H,3H2,1-2H3,InChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-16H,1H3,InChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3,InChI=1S/C12H16O6/c1-7-9(13)3-5-12(16)18-8(2)10(14)4-6-11(15)17-7/h3-10,13-14H,1-2H3,InChI=1S/C12H16O6/c1-3-4-7(14)10-8(15)5-9(18-12(10)17)11(16)6(2)13/h5-6,11,13,15-16H,3-4H2,1-2H3,InChI=1S/C12H16O6/c1-6-2-7(13)4-8(3-6)18-12-11(16)10(15)9(14)5-17-12/h2-4,9-16H,5H2,1H3,InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3,InChI=1S/C12H16O6/c1-5-8-4-7(14)9(15)12(5,11(16)17-3)10(18-8)6(2)13/h5,8-10,15H,4H2,1-3H3,InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3,InChI=1S/C12H16O6/c1-2-3-4-7(13)5-6(12(16)17-4)9(15)11-10(18-11)8(5)14/h4,7-11,13-15H,2-3H2,1H3,InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2,InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)11(9)14)8(6-13)12(15)18-3/h4-5,8,13-14H,6H2,1-3H3,InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3,InChI=1S/C12H16O6/c1-15-9-4-7(3-8(14)5-13)10(16-2)12-11(9)17-6-18-12/h4,8,13-14H,3,5-6H2,1-2H3,InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3,InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2,InChI=1S/C12H16O6/c1-6(13)7-8(14)10(16-3)12(18-5)11(17-4)9(7)15-2/h14H,1-5H3,InChI=1S/C12H16O6/c1-7-9(5-13)8(4-11(14)16-2)10(6-18-7)12(15)17-3/h5-9H,4H2,1-3H3,InChI=1S/C12H16O6/c13-6-10(16)12(18)11(17)9(15)5-7-1-3-8(14)4-2-7/h1-4,10-14,16-18H,5-6H2,InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18),InChI=1S/C12H16O6/c1-12(2)8(10(15)17-3)6(13)5-7(14)9(12)11(16)18-4/h8-9H,5H2,1-4H3,InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15)
256.096025624,256.096025624,256.096025624,256.096025624,256.096025624,256.096025624,256.09791688791,256.094688232,256.094688232,256.094688232,256.096025624,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232
CNP0313530,CNP0256545,CNP0302507,CNP0294777,CNP0060720,CNP0380305,CNP0341581,CNP0211225,CNP0240047,CNP0185565,CNP0032477,CNP0353476,CNP0297432,CNP0294755,CNP0192204,CNP0356216,CNP0296829,CNP0260378,CNP0300597,CNP0171689,CNP0123538,CNP0280707,CNP0210467,CNP0200472,CNP0145245,CNP0352647,CNP0330060,CNP0106612,CNP0150605,CNP0217029,CNP0304236,CNP0425660,CNP0272047,CNP0203122,CNP0179843,CNP0310681
C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C15H14NO3-,C12H16O6,C12H16O6,C12H16O6,C13H12N4O2,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6
nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan
O=C1NC2=NC=3C=C(C(=CC3N=C2C(=O)N1C)C)C,O=C(ONC1=NC=2C=3C=CC=NC3C=CC2N1C)C,O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)C)C)C,O=C1N=C(N=C(O1)C2=CNC=3C=CC=CC32)N(C)C,O=C1NN=C(C=2C(=O)N(C=3C=CC=CC3C2N1)C)C,O=C1NC(=O)N(C=2N=CNC12)CCC=3C=CC=CC3,O=C([O-])CC1=CC=C(C(=O)C2=CC=C(C=C2)C)N1C,O=C(OC1CC(OC(=O)C2OC2C=CC1O)C)C,O=C(OC1C=CC2OC2C(=O)OC(C)CC1O)C,O=C1OC(C)C(OC2CC(=O)OC2C(O)C)C=C1,O=C(NNC(=O)C=1C=CN=CC1)NC=2C=CC=CC2,O=C1OC(C=CC)=CC(O)=C1C(O)C(O)C(O)C,O=C1OC(C)C2OC3C(OC(=O)C3C2C1)C(O)C,O=C(OC)C1C(OC)OC2OCC3(O)C=CC1C23,OC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1,O=C1OC(OC)(C)C2OC3CC(=O)C(O)C12C3C,O=C1OC(C)C(O)C=CC(=O)OC(C)C(O)C=C1,O=C1OC(=CC(O)=C1C(=O)CCC)C(O)C(O)C,OC=1C=C(OC2OCC(O)C(O)C2O)C=C(C1)C,O=C1OCC(C(=O)OC)C(C1=CC)CC(=O)OC,O=C(OC)C12C(O)C(=O)CC(OC1C(=O)C)C2C,O=C(OCC)C1=C(OC2(O)CC1C3OC2OC3)C,O=C1OC(CCC)C(O)C2=C1C(O)C3OC3C2O,OC1=CC=C(C=C1)CC2(O)OCC(O)C(O)C2O,O=C(OC)C(C1=CC(OC)=C(O)C(OC)=C1)CO,O=C(OCC)C1=C(O)CC(C(=O)OCC)C(=O)C1,OCC(O)CC1=CC(OC)=C2OCOC2=C1OC,O=C1C=C2C(O)C(O)C(OC2(O)C3OC13C)(C)C,OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O,O=C(C1=C(O)C(OC)=C(OC)C(OC)=C1OC)C,O=CC1C(OC=C(C(=O)OC)C1CC(=O)OC)C,O=C(CC1=CC=C(O)C=C1)C(O)C(O)C(O)CO,O=C(O)C=1C(=C(OC1CCC(=O)O)C(O)CC)C,O=C(O)C(=CC=CC(C(=O)O)C(C(=O)O)C)CC,O=C(OC)C1C(=O)CC(=O)C(C(=O)OC)C1(C)C,O=C1OC(C(O)=C1C(=O)CCCCC)CC(=O)O
574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574
1.0,0.5627172068671868,0.6444179719050362,0.5252645304269242,0.5184254117732374,0.5523851766923068,0.4775947156013361,0.4316464549293115,0.4315916399999784,0.43057196750914956,0.43275749156029664,0.4275170512979085,0.41773105117502624,0.416135486793052,0.4178105095300135,0.41479119123238417,0.41368195285688086,0.4182228019559613,0.41680118325283244,0.40884841206466954,0.40673970422545935,0.40607664695010837,0.40572087437180276,0.41001545874471274,0.40834785778590854,0.39818167304793023,0.40394906521216495,0.3976587808272036,0.3988733421704248,0.39562781821077225,0.3888330475767238,0.3945799599606025,0.3879105319712862,0.38487873500135705,0.38063773105517684,0.3809794932703506
1.0,0.9496432321293472,0.9278534522519007,0.913253726324326,0.911225379479459,0.9038206874713984,0.8820202124063903,0.8812651189817057,0.8696133693209209,0.8637316547912236,0.8525517911256016,0.809298898856862,0.8053036171967414,0.8031004922973544,0.780359837158011,0.7583347305335171,0.3476125086585459
InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16),InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3,InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16),InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2,InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3,InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3,InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1
226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.13387393209
CNP0384228,CNP0262476,CNP0161635,CNP0353035,CNP0254987,CNP0433614,CNP0130982,CNP0292997,CNP0089413,CNP0237425,CNP0332178,CNP0044804,CNP0244564,CNP0224945,CNP0383990,CNP0240530,CNP0429688
C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C14H16N3+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(N)CC1C(=O)NC(C(=O)C1)C(C)CC,O=C1NC(C(=O)N2CC(O)CC12)C(C)CC,O=C1N(O)C(C(=O)N2CCCC12)C(C)CC,O=C1NC(C(=O)N2CCCC12O)C(C)CC,O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC,O=CNC(C(=O)N1C(=O)CCC1)CC(C)C,O=C1NC(C(=O)N2CCCC12O)CC(C)C,O=C1NC(C(=O)N2C(O)CCC12)CC(C)C,O=C1NC(=O)C(C(=O)N1C(C)C)(CC)CC,O=C1NC(C(=O)N2CC(O)CC12)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)C(O)(C)C,O=C1OCC2N1CCN(C2)C3CCOCC3,OCC=1ON=C(C1)CC2(NCCC)COC2,O=C1C(=NC=C(N1O)C(O)(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC12)CC(O)(C)C,OCCC=1ON=C(C1)CC2(N(C)C)COC2,NC=1C=CC(=CC1)C2=CC=C3[N+](=C2N)CCC3
337,337,337,337,337,337,337,337,337,337,337,337,337,337,337,337,337
0.4828794866600757,1.0,0.4503634324193954,0.9677287062002169,0.4351651175235639,0.5476647621524039,0.9607865209125788,0.974209272837363,0.4892978936664674,0.9809046753496379,0.4097835576561155,0.41139042334106757,0.4024949871647705,0.3988961720192951,0.9814969916914339,0.39023774698362473,0.29704716049221763
1.0,0.9541056942460716,0.9432137071869466,0.8475094088998252,0.8470550419732492,0.8360010098760892,0.7751729354853458,0.7456824488984638,0.7439677387344726,0.7253623952619974,0.669984034294828,0.6510024467318053,0.6510024467318053,0.6485893878275736,0.4685757681770519,0.2077026291233398,0.1852312350982042,0.1852312350982042,0.1837794522318304,0.1767157039228263,0.1560541206707373,0.1413062806235814,0.137587188679339,0.134311751882227,0.1297391115247065,0.1209074794093139,0.117267665815806,0.1169845761218831,0.1141804640661117,0.1125358203953266,0.0938628066552941,0.0770445651272428,0.0489568659208775,0.0489568659208775,0.048833597953151,0.048833597953151
InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30),InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29),InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31),InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32),InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27),InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1,InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31),InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3,InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34),InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34),InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33),InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1,InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32),InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31),InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30),InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33),InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3,InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3,InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28)
452.263484872,452.263484872,452.263484872,452.267507632,452.263484872,452.258754516,452.267507632,452.2590915080901,452.267507632,452.267507632,452.257611644,452.257611644,452.257611644,452.267507632,452.2699878960001,452.26561636809,452.26750763199993,452.26750763199993,452.263484872,452.260982772,452.2675076320001,452.25875451600007,452.257611644,452.257611644,452.2656163680901,452.2656163680901,452.267507632,452.26750763199993,452.26750763199993,452.26750763199993,452.2675076320001,452.2675076320001,452.25964538,452.25964538,452.25964538,452.25964538
CNP0416892,CNP0432827,CNP0306634,CNP0053025,CNP0180282,CNP0352823,CNP0247847,CNP0045098,CNP0069901,CNP0377313,CNP0078922,CNP0014090,CNP0141443,CNP0176690,CNP0012537,CNP0114281,CNP0291026,CNP0381947,CNP0156502,CNP0011441,CNP0171702,CNP0035527,CNP0216971,CNP0178577,CNP0184097,CNP0311544,CNP0095566,CNP0388865,CNP0421660,CNP0243774,CNP0197220,CNP0425801,CNP0135871,CNP0377032,CNP0331056,CNP0426663
C22H36N4O6,C22H36N4O6,C22H36N4O6,C27H36N2O4,C22H36N4O6,C26H33FN4O2,C27H36N2O4,C24H34N7S+,C27H36N2O4,C27H36N2O4,C29H32N4O,C29H32N4O,C29H32N4O,C27H36N2O4,C25H33FN6O,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C22H36N4O6,C26H36N4OS,C27H36N2O4,C26H33FN4O2,C29H32N4O,C29H32N4O,C25H34N5O3+,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H40O5S,C25H40O5S,C25H40O5S,C25H40O5S
nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Harmala alkaloids,nan,nan,nan,Diazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids
O=C1NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)N3CC(O)CC13)CC(C)C)CC(C)C,O=C1N=C(C=CN1C2OC(C)C(OC3OC(C)C(N(C)C)C(O)C3)CC2)NC(=O)C(C)C,O=C(C=C(C)CCO)NCCCC1NC(=O)C(NC1=O)CCCNC(=O)C=C(C)CCO,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)C=4C=CC=CC4,O=C(NC(C)C)N(O)C1N(C(=O)N(CC2=CC(OC)=C(OC)C(OC)=C2)C1(C)C)C(C)C,O=C(NCC1=CC=C(F)C=C1)CCC2N(C)C3CCN(CC4=CC=C(C=C4)C)C3C(=O)NC2,OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(O)=C(OC)C=C5CCN4CC3CC,S=C(NC=1C=CC=CC1)NCC2CC3CC[NH+]2CC3CN4CCN(C5=NC=CC=N5)CC4,O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCC=3OC=CC3)C=4C=CC=CC4,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN4CCN(C5=CC=C(C=C5)C(=O)C)CC4,OC1=NC=2C=CC=CC2C13CCN4CC(=CC)C(CC5NCCC=6C=7C=CC=CC7NC65)CC43,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=NC=CC5)C2)CC(C)C,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,OC=1C=C2C(=CC1O)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC,O=C(NC=1C=CC=C(F)C1)NCC2N3CCC(C2)C(CN4CCN(C5=NC=CC=C5)CC4)C3,O=C(NCC=1C=NC=CC1)CCC2CNC(=O)C3N(CC4=CC=C(OC)C=C4)CCC3[NH+]2C,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C=C4OC,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C(OC)=C4,O=C(O)CCC(N=C(O)C(N=C(O)C(NC)C(C)CC)CCC1C=CC(N)C=C1)C(=O)O,O=C(NC1=CSC=C1)NCC2N3CCC(C2)C(CN4CCC(CC=5C=CC=CC5)CC4)C3,O=C1OC=2C=C(OCC(=C)C)C=CC2C(=C1CCC(=O)NCC3CCCN4CCCCC43)C,O=C(NC=1C=CC=C(F)C1)NCC2C=C(C)C(CC(=O)NCC=3C=NC=CC3)CC2C(C)C,OC=1C=CC=2NC3=C(C2C1)CCNC3CC4C(=CC)CN5CCC=6C=7C=CC=CC7NC6C5C4,OC=1C=CC=2NC3=C(C2C1)CCN4C=C5C(N6C=7C=CC=CC7C8CCNC(CC5CC34)C68)C,O=C(NC=1C=CC=CC1OC)NC2=CC=C3N(C2=O)CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C1C=CC(NC(=O)NC=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C(CCC1=CC=C(O)C(OCN2C=C3C=CNC3=C2)=C1)CC(O)CCCC4(C)CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C(C)CCC3)C,O=C1OC2CC3(C)CCCC(=C)C3CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4,O=C1OC2CC3(C(=C(C)CCC3)CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C,O=C(OC1CC2C(=CCC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(OC1CC2C(C=CC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=S(=O)(O)OCC(CCC=C(C)CCC1C(=CCCC1(C)C)C)CCCC2=COC=C2,O=S(=O)(O)OCC(CCCC1=COC=C1)CCC2(C3=C(CCC2C)C(C)(C)CCC3)C,O=S(=O)(O)OC(CC1C(=CCC2C(C)(C)CCCC12C)C)C(C)CCCC3=COC=C3,O=S(=O)(O)OC(CC1=C(C)CCC2C1(C)CCCC2(C)C)C(C)CCCC3=COC=C3
339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339
1.0,0.6049287125134628,0.6211248779133787,0.5931707225332988,0.5741309052236144,0.6298608124414393,0.575105249439087,0.5473597355526397,0.5573763032232237,0.5466247160313289,0.5299127587312822,0.5258723656683741,0.5267050431962339,0.5310883228694875,0.45718102019415374,0.4008630470818306,0.3698446117624389,0.37612884730235185,0.3884773732866636,0.35433123324151894,0.3420951569203518,0.3352571517625773,0.34666447448025184,0.3397475041636654,0.34122404537427975,0.3382282898956939,0.3186397329342232,0.35983595483005903,0.35879958768099024,0.35979673678563906,0.3219147437968209,0.3158782139596195,0.3307385121551265,0.33236361787236157,0.33222897108439225,0.3313518990367839
1.0,0.9563014699899396,0.9006437009628121,0.8588428533663484,0.8529414751795745,0.8475024363515397,0.8360881226582153,0.822124485346287,0.7830493547911765,0.7639496714791455,0.6825813373089429,0.6523159245958908,0.63252705818431,0.63252705818431,0.5916194956758134,0.2003441332438253,0.1740514541136475,0.1536708661110504,0.1467141000701237,0.1448338072817975,0.1446516816622121,0.1412192889292956,0.141092996658321,0.141092996658321,0.140757462242708,0.140757462242708,0.1345390054092694,0.1313792830543839,0.1132624712944176,0.108787027466422,0.1085749176116326,0.1085749176116326,0.0986083800110325,0.0986083800110325,0.0349579948531064,0.0076848099072503
InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30),InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31),InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29),InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33),InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1,InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32),InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3,InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27),InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34),InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34),InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34),InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33),InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31),InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3,InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3,InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33),InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32),InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3,InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3
452.263484872,452.263484872,452.263484872,452.258754516,452.2590915080901,452.267507632,452.267507632,452.267507632,452.263484872,452.267507632,452.267507632,452.257611644,452.257611644,452.257611644,452.2699878960001,452.260982772,452.2675076320001,452.26750763199993,452.26561636809,452.26750763199993,452.267507632,452.26750763199993,452.25964538,452.25964538,452.25964538,452.25964538,452.25875451600007,452.263484872,452.2675076320001,452.2675076320001,452.26750763199993,452.26750763199993,452.2656163680901,452.2656163680901,452.257611644,452.257611644
CNP0416892,CNP0306634,CNP0432827,CNP0352823,CNP0045098,CNP0053025,CNP0377313,CNP0247847,CNP0180282,CNP0069901,CNP0176690,CNP0078922,CNP0014090,CNP0141443,CNP0012537,CNP0011441,CNP0171702,CNP0421660,CNP0114281,CNP0243774,CNP0095566,CNP0388865,CNP0135871,CNP0377032,CNP0331056,CNP0426663,CNP0035527,CNP0156502,CNP0197220,CNP0425801,CNP0291026,CNP0381947,CNP0184097,CNP0311544,CNP0216971,CNP0178577
C22H36N4O6,C22H36N4O6,C22H36N4O6,C26H33FN4O2,C24H34N7S+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C22H36N4O6,C27H36N2O4,C27H36N2O4,C29H32N4O,C29H32N4O,C29H32N4O,C25H33FN6O,C26H36N4OS,C27H36N2O4,C27H36N2O4,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H40O5S,C25H40O5S,C25H40O5S,C25H40O5S,C26H33FN4O2,C22H36N4O6,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H34N5O3+,C25H34N5O3+,C29H32N4O,C29H32N4O
nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Harmala alkaloids,nan,nan,Diazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan
O=C1NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)N3CC(O)CC13)CC(C)C)CC(C)C,O=C(C=C(C)CCO)NCCCC1NC(=O)C(NC1=O)CCCNC(=O)C=C(C)CCO,O=C1N=C(C=CN1C2OC(C)C(OC3OC(C)C(N(C)C)C(O)C3)CC2)NC(=O)C(C)C,O=C(NCC1=CC=C(F)C=C1)CCC2N(C)C3CCN(CC4=CC=C(C=C4)C)C3C(=O)NC2,S=C(NC=1C=CC=CC1)NCC2CC3CC[NH+]2CC3CN4CCN(C5=NC=CC=N5)CC4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)C=4C=CC=CC4,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN4CCN(C5=CC=C(C=C5)C(=O)C)CC4,OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(O)=C(OC)C=C5CCN4CC3CC,O=C(NC(C)C)N(O)C1N(C(=O)N(CC2=CC(OC)=C(OC)C(OC)=C2)C1(C)C)C(C)C,O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCC=3OC=CC3)C=4C=CC=CC4,OC=1C=C2C(=CC1O)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC,OC1=NC=2C=CC=CC2C13CCN4CC(=CC)C(CC5NCCC=6C=7C=CC=CC7NC65)CC43,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=NC=CC5)C2)CC(C)C,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,O=C(NC=1C=CC=C(F)C1)NCC2N3CCC(C2)C(CN4CCN(C5=NC=CC=C5)CC4)C3,O=C(NC1=CSC=C1)NCC2N3CCC(C2)C(CN4CCC(CC=5C=CC=CC5)CC4)C3,O=C1OC=2C=C(OCC(=C)C)C=CC2C(=C1CCC(=O)NCC3CCCN4CCCCC43)C,O=C1OC2CC3(C)CCCC(=C)C3CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4,O=C(NCC=1C=NC=CC1)CCC2CNC(=O)C3N(CC4=CC=C(OC)C=C4)CCC3[NH+]2C,O=C1OC2CC3(C(=C(C)CCC3)CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C,O=C(CCC1=CC=C(O)C(OCN2C=C3C=CNC3=C2)=C1)CC(O)CCCC4(C)CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C(C)CCC3)C,O=S(=O)(O)OCC(CCC=C(C)CCC1C(=CCCC1(C)C)C)CCCC2=COC=C2,O=S(=O)(O)OCC(CCCC1=COC=C1)CCC2(C3=C(CCC2C)C(C)(C)CCC3)C,O=S(=O)(O)OC(CC1C(=CCC2C(C)(C)CCCC12C)C)C(C)CCCC3=COC=C3,O=S(=O)(O)OC(CC1=C(C)CCC2C1(C)CCCC2(C)C)C(C)CCCC3=COC=C3,O=C(NC=1C=CC=C(F)C1)NCC2C=C(C)C(CC(=O)NCC=3C=NC=CC3)CC2C(C)C,O=C(O)CCC(N=C(O)C(N=C(O)C(NC)C(C)CC)CCC1C=CC(N)C=C1)C(=O)O,O=C(OC1CC2C(=CCC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(OC1CC2C(C=CC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C=C4OC,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C(OC)=C4,O=C(NC=1C=CC=CC1OC)NC2=CC=C3N(C2=O)CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C1C=CC(NC(=O)NC=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,OC=1C=CC=2NC3=C(C2C1)CCNC3CC4C(=CC)CN5CCC=6C=7C=CC=CC7NC6C5C4,OC=1C=CC=2NC3=C(C2C1)CCN4C=C5C(N6C=7C=CC=CC7C8CCNC(CC5CC34)C68)C
353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353
1.0,0.872562170501874,0.8456918845887217,0.8421050822320891,0.8248401476334462,0.8334848626791131,0.8252587580548069,0.8233216068338983,0.7980144321697618,0.7970610273357313,0.7613486380094232,0.742028680429937,0.7331389864502873,0.7335104140775481,0.710634739800554,0.5430041484658172,0.5919236122047152,0.5259269427291129,0.5265552995128502,0.5221463638489703,0.5243454664190064,0.5204424237872213,0.5280290913685842,0.5282307415900809,0.5290960961182783,0.5258138519148324,0.5080389490017319,0.5162920218959174,0.4977359742084606,0.4956728690465287,0.5112925639606722,0.5074422808339525,0.4981383384639281,0.4982282617057498,0.4681938871421511,0.45341047308201193
1.0
InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3
CCMSLIB00005435769
Organooxygen compounds
CC1=C(C(=CC(=O)O1)OC)C(=O)CC(C)O
354
1.0
1.0,0.9755435315266814,0.9590349933543304,0.9237027155748104,0.9237027155748104,0.9113211259400908,0.9113211259400908,0.8696780518373697,0.8619953107335724,0.8510911554183379,0.8389726139715866,0.835586685379527,0.8216855980252377,0.8182214510542378,0.8151142256499374,0.8099247254798632,0.8087791324345579,0.7907863235658673,0.7686778879602127,0.7370327944005678,0.7358831299827329,0.7239129021277808,0.7124577074985471,0.7031805473950338,0.6982529193331243,0.6945274802092805,0.6770819434522796,0.6485063244806976,0.6457696823590366,0.630309067326998,0.6295472469328918,0.6127125301621313,0.6125728520470018,0.6024769356509365,0.6024769356509365,0.5992244710092075,0.589308185041721,0.5806926062185229,0.5651183629212289,0.563623204178946,0.5589581110852527,0.5584450127167006,0.5377537827427811,0.4556815568009239,0.433876205272293,0.4249569045108641,0.4032294309603462,0.3780423533402081,0.3730428084571141,0.3458138253673708,0.3128575093446494,0.2202865570786995
InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3,InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19),InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3,InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3,InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18),InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18),InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3,InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15),InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17),InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16),InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17),InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19),InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17),InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18),InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18),InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3,InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3,InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17),InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3,InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2,InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3,InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19),InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18),InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3,InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3,InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3,InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3,InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3,InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2
260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.1194635,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.116092372,260.11364776,260.116092372,260.116092372,260.117745782,260.120115132
CNP0007225,CNP0360934,CNP0392276,CNP0206829,CNP0427340,CNP0209345,CNP0228223,CNP0314489,CNP0004170,CNP0396898,CNP0207915,CNP0230047,CNP0363395,CNP0397315,CNP0274959,CNP0030777,CNP0399999,CNP0257217,CNP0435163,CNP0390129,CNP0345938,CNP0016107,CNP0397970,CNP0397845,CNP0014820,CNP0076421,CNP0071236,CNP0071002,CNP0396702,CNP0270702,CNP0273871,CNP0002062,CNP0320469,CNP0273154,CNP0398181,CNP0121849,CNP0311350,CNP0070212,CNP0269818,CNP0239006,CNP0015274,CNP0017307,CNP0422630,CNP0398626,CNP0028599,CNP0118004,CNP0395894,CNP0010529,CNP0287215,CNP0385298,CNP0025951,CNP0205012
C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C14H16N2O3,C12H15F3N2O,C14H16N2O3,C14H16N2O3,C12H21O4P,C19H16O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Phenol ethers,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan
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0.8516629995191018,0.8567572326900295,0.8595506485220054,0.9934969083356942,0.9856810429502918,0.9849110135816994,1.0,0.8303642094704436,0.7969774066210383,0.7875457771006519,0.7740939703318058,0.7793294452693664,0.7771356684645921,0.7723637201658322,0.7823894787554556,0.7779470906309959,0.7653051421763366,0.7620141175600487,0.9373965076779591,0.7405391934106932,0.7374253257798339,0.7394503440936919,0.7290334396316206,0.7254086684464592,0.7216923304755876,0.7209369269057632,0.7153273523531014,0.7422449808065539,0.6939110395270599,0.7002824217069401,0.6899492444307131,0.7139190970177623,0.8616060634885652,0.689972099140142,0.6890161917846661,0.6893562276134105,0.6721756580013013,0.6734041888164142,0.6811258739894976,0.658765874054881,0.6683305339255677,0.657686263628149,0.6573787980906416,0.6589381750165573,0.6038811851111943,0.6029404155998511,0.5926932995869613,0.5825325449988688,0.5777230812141315,0.5807855563061685,0.5445809170304221,0.519839943988517
1.0,0.7807144775085636,0.7733275664036001,0.7369708827382343,0.7298061697989248,0.6701635451663178,0.5506185888326998,0.5285702072948746,0.5285702072948746,0.5285702072948746,0.5082871285998262,0.3542867124505531
InChI=1S/C14H14N2/c1-3-16-13-7-5-4-6-11(13)12-8-9-15-10(2)14(12)16/h4-9H,3H2,1-2H3,InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16),InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2,InChI=1S/C14H14N2/c1-9-14(2,3)11-7-6-10-5-4-8-15-12(10)13(11)16-9/h4-8H,1-3H3,InChI=1S/C14H14N2/c1-11-10-15-12(2)14(16-11)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3,InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/p-1,InChI=1S/C14H14N2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2
210.115698448,210.115698448,210.115698448,210.115698448,210.115698448,210.11356695191,210.115698448,210.115698448,210.115698448,210.115698448,210.115698448,210.115698448
CNP0105090,CNP0260328,CNP0219663,CNP0365278,CNP0227191,CNP0046260,CNP0253120,CNP0047352,CNP0048213,CNP0059956,CNP0066496,CNP0116126
C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C11H16NO3-,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
N=1C=CC=2C=3C=CC=CC3N(C2C1C)CC,N1=C(NCC1)CC2=CC=CC=3C=CC=CC32,N=1C=CC(=CC1)C2NCCC=3C=CC=CC32,N1=CC=CC=2C=CC3=C(N=C(C)C3(C)C)C12,N=1C=C(N=C(C=CC=2C=CC=CC2)C1C)C,O=C([O-])C12CC(=NO)C(C)(CC1)C2(C)C,NC1=CC=C(C=CC=2C=CC=CC2)C(N)=C1,NC1=CC=C(C=C1)C=CC=2C=CC=CC2N,NC1=CC=C(C=C1)C=CC=2C=CC=C(N)C2,NC=1C=CC=CC1C=CC=2C=CC=CC2N,NC(C=1C=CC=CC1)=C(N)C=2C=CC=CC2,NC1=CC=C(C=C1)C=CC2=CC=C(N)C=C2
475,475,475,475,475,475,475,475,475,475,475,475
1.0,0.8919808551181784,0.8804363723236714,0.8630589587030107,0.8552832154212459,0.8354396250909034,0.7576835527842846,0.7458491325276436,0.7462247765637774,0.7453236753616196,0.7353773077015499,0.6531100546241204
1.0,0.9717854928060542,0.9501803658150284,0.8174831699604755,0.7648812667489082,0.7296769585520174,0.6784464025718078,0.6784464025718078,0.4292546489064532,0.3666983920860419,0.352872001031333
InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(20)16-17(21)14(2)19(3)18(16)22/h14,20H,4-13H2,1-3H3,InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20),InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21),InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,16H,2-6,9-15H2,1H3,(H,19,20),InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,12-13,15,18H,1,6-11,14H2,2-4H3,(H,19,20),InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3,InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3,InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-3-2-4-6-10-17(21)11-7-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3,InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20),InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20),InChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1
309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.23252534809
CNP0102999,CNP0256586,CNP0239701,CNP0300101,CNP0018826,CNP0361168,CNP0129718,CNP0364807,CNP0195844,CNP0290771,CNP0170142
C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C21H29N2+
nan,nan,nan,nan,nan,Oxanes,Pyridines and derivatives,nan,nan,nan,nan
O=C1C(C(=O)C(N1C)C)=C(O)CCCCCCCCCCC,O=C(OC(CC=CC=CCCCCCC)C(NC(=O)C)C)C,O=C(C=CC=CCCC(=O)CCCCCC)NCC(O)(C)C,O=C(NC1C(=O)OCC1)CCCCCC=CCCCCCC,O=C(OC(CC=CCCCCCCC=C)C(NC(=O)C)C)C,O=C1N(C(=O)CC1)CCC2(CCOC(C)(C)C2)CCC(C)C,OC1=CC=C(N=C1C)CCCCCCC(O)CCCCCO,OC1=CC=C(N=C1C)CCCCCCCC(O)CCCCO,O=C(NC1C(=O)OCC1)CCCCCCCC=CCCCC,O=C(OCC12COC(C)(CC1C)CC2C)NC3CCCCC3,C=1C=CC2=C(C1)N(C)C(CCC3=CC=C(C=C3)[N+](C)(C)C)CC2
1100,1100,1100,1100,1100,1100,1100,1100,1100,1100,1100
0.9197786859116475,0.9988037445670426,0.8584182600649211,0.8082671779628792,0.9563675114429236,1.0,0.6624864123618734,0.6625516534984924,0.5835673535298997,0.5149907426326384,0.49136767984496266
1.0,0.2863235687481449,0.0245163754131989
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3,InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3,InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
213.08234972,213.08234972,213.08234972
CNP0249585,CNP0421538,CNP0249531
C10H15NO2S,C10H15NO2S,C10H15NO2S
nan,nan,nan
O=C(OCCC=1N=CSC1C)C(C)C,O=C(OCCC=1SC=NC1C)CCC,O=S(=O)(NCCCC)C=1C=CC=CC1
295,295,295
1.0,0.9994571609735587,0.9992500443051872
1.0
InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3
271.287514804
CNP0275256
C17H37NO
Organonitrogen compounds
OC(CN)CCCCCCCCCCCCCCC
960
1.0
1.0,0.9688829332037614,0.6952696686013851,0.6150004944506614,0.5998355554623053,0.551861295816664,0.5154930336444633,0.4794886854070215,0.4712636118280982,0.2150248151423061,0.0532909159629975
InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16),InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3,InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17),InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16),InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2,InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13),InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)
234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.103813436,234.102095718
CNP0388942,CNP0365616,CNP0063334,CNP0302742,CNP0002348,CNP0263852,CNP0367180,CNP0433000,CNP0009362,CNP0325814,CNP0419716
C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C9H18N2O3S,C10H19O4P
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CNC(=O)C1NCC=2C=CC=CC2C1,O=C1NC(C(=O)NC1CO)CC=2C=CC=CC2,O=C1C=2C=CC=CC2N=C(OCC)N1CCO,O=C1NC(C(=O)NC1C)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21,O=C(O)C=1NC=2C=CC(OC)=CC2C1CCN,O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2,O=C(NCCC1(O)C(=O)NC=2C=CC=CC21)C,OC1COCCN(C2=NC=3C=CC=CC3O2)C1,O=C(O)C(N)CSCNC(=O)C(C)(C)C,O=P(O)(O)OCC=C(C)CCC=C(C)C
255,255,255,255,255,255,255,255,255,255,255
0.9389881632264128,1.0,0.7435974345868053,0.8007003891323229,0.7605862124028727,0.7204491147712502,0.6389628191684584,0.6485937283299393,0.6183463722525646,0.46915469054373576,0.3747783336031756
1.0,0.998811139716055,0.9851094573069804,0.6037185574755177,0.5779661783278742,0.5779661783278742,0.5721602143814886
InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h7-8,19-26H,9-18H2,1-6H3,InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-17-28(22(24)5)18-15-25-26(28)13-12-23-9-7-8-16-27(23,25)6/h19-21,23,25-26H,7-18H2,1-6H3,InChI=1S/C28H48/c1-19(2)9-7-10-20(3)24-14-15-25-22-12-13-23-21(4)11-8-17-27(23,5)26(22)16-18-28(24,25)6/h8,11,19-26H,7,9-10,12-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-9-10-21-20(19)13-17-27(5)22(21)11-12-24-26(4)16-8-15-25(2,3)23(26)14-18-28(24,27)6/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-10-11-23-24-13-12-22-20-9-8-15-25(2,3)21(20)14-16-27(22,5)28(24,6)18-17-26(19,23)4/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-12-16-26(4)21(19)13-18-28(6)24(26)11-10-23-20-9-8-15-25(2,3)22(20)14-17-27(23,28)5/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3
384.375601536,384.375601536,384.375601536,384.375601536,384.375601536,384.375601536,384.375601536
CNP0342960,CNP0263831,CNP0235760,CNP0220263,CNP0221851,CNP0401401,CNP0293414
C28H48,C28H48,C28H48,C28H48,C28H48,C28H48,C28H48
nan,nan,nan,nan,nan,nan,nan
C1=CCC2(C)C(C1)CCC3C4CCC(C(C)CCC(C)C(C)C)C4(C)CCC32,C1(=C(CCC12CCC3C2CCC4CCCCC43C)C(C)CCC(C)C(C)C)C,C1=CC(C)C2CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C2(C)C1,CCC1CCC2C1CCC3(C)C2CCC4C5(C)CCCC(C)(C)C5CCC43C,CCC1CCC2C3CCC4C5CCCC(C)(C)C5CCC4(C)C3(C)CCC12C,CCC1CCC2(C)C1CCC3(C)C2CCC4C5CCCC(C)(C)C5CCC43C,CC1CCCC2(C)C1CCC3(C)C2CCC4C5CC(C)(C)CCC5CCC43C
1155,1155,1155,1155,1155,1155,1155
1.0,0.9993876183468059,0.9926549365972759,0.8027406470687356,0.790037761652806,0.790037761652806,0.787001904943477
1.0
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1
CCMSLIB00004696257
Coumarins and derivatives
C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
1342
1.0
1.0,0.9989078848448572,0.8693546063871094,0.8416121800210377,0.8047552232500705
InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3,InChI=1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3,InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3,InChI=1S/C15H29NO/c1-2-6-13-8-5-9-15-11-10-14(16(13)15)7-3-4-12-17/h13-15,17H,2-12H2,1H3,InChI=1S/C15H29NO/c17-16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h17H,1-14H2
239.224914548,239.224914548,239.224914548,239.224914548,239.224914548
CNP0283675,CNP0163121,CNP0094346,CNP0183266,CNP0236947
C15H29NO,C15H29NO,C15H29NO,C15H29NO,C15H29NO
nan,nan,nan,nan,nan
OC(CNCC=CC=CCCC)CCCCC,OCCCC1N2C(CCCC)CCC2CCC1,OC(C)CCCCCC1N2C(C)CCC2CC1,OCCCCC1N2C(CCC)CCCC2CC1,ON=C1CCCCCCCCCCCCCC1
922,922,922,922,922
0.9899913827115009,1.0,0.9400420165934404,0.921448909066616,0.8792828025603047
1.0
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
CCMSLIB00000077206
Carboxylic acids and derivatives
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
921
1.0
1.0,1.0,0.9019322222567228,0.8757148013374617,0.7759714859932819,0.2549065273135182,0.2549065273135182,0.249318246308474
InChI=1S/C14H29NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-11,15H2,1-4H3,InChI=1S/C14H29NO/c1-4-5-6-7-14(8-10-15)9-11-16-13(2,3)12-14/h4-12,15H2,1-3H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h10-11,13-14,16H,3-9,12,15H2,1-2H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h4-5,13-14,16H,3,6-12,15H2,1-2H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3,InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16),InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16),InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16)
227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548
CNP0331642,CNP0401968,CNP0214968,CNP0203668,CNP0268996,CNP0001305,CNP0308804,CNP0178369
C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO
nan,nan,nan,nan,nan,nan,nan,nan
O1CCC(CCN)(CCC(C)C)CC1(C)C,O1CCC(CCN)(CCCCC)CC1(C)C,OC(CC=CCCCCCCCC)C(N)C,OC(CCCCCCCC=CCC)C(N)C,OC(CCCCCCCCCC=C)C(N)C,O=C(NCC)CCCCCCCCCCC,O=C(NCC(C)C)CCCCCCCCC,O=C(N)CCCCCCCCCCCCC
1161,1161,1161,1161,1161,1161,1161,1161
1.0,1.0,0.8717867478795609,0.9622673104478079,0.9585531894786761,0.5871019975005567,0.5873308289052828,0.6351175216027822
1.0,0.980562027870434,0.9794977956973694,0.9757703943891468,0.974037833056652,0.9000383300202661,0.8952756706938815,0.8407951536470674,0.825467920831709,0.8185653571913111,0.8185653571913111,0.8185653571913111,0.7780856126909168,0.7714504062934352,0.7615277779091882,0.7587803694490811,0.7578901712209316,0.7537809545510356,0.7537809545510356,0.711973245440519,0.6376593580625012,0.6356104761056631,0.6345360441146775,0.4807556648759064,0.326216809340022,0.2830877685104962,0.231020713236083,0.1908776949693902,0.1589935641218343,0.1285912358762525,0.1041620233032525,0.0957180501974,0.0856161463633768,0.0779217872689686,0.0591007734807625,0.0485425745486355,0.0195826896999383
InChI=1S/C30H40N4O4/c1-19(2)25-29(37)33(5)24(18-22-15-11-8-12-16-22)28(36)32-26(20(3)4)30(38)34(6)23(27(35)31-25)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3,(H,31,35)(H,32,36),InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36),InChI=1S/C30H40N4O4/c1-6-20(4)25-29(36)32-17-16-21-12-14-23(15-13-21)38-27(19(2)3)26(30(37)33-25)34-28(35)24(31-5)18-22-10-8-7-9-11-22/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,36)(H,33,37)(H,34,35),InChI=1S/C30H40N4O4/c1-6-20(4)25(31-5)29(36)34-26-27(22-10-8-7-9-11-22)38-23-14-12-21(13-15-23)16-17-32-28(35)24(18-19(2)3)33-30(26)37/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36),InChI=1S/C30H40N4O4/c1-19(2)18-24-28(35)31-17-16-21-12-14-23(15-13-21)38-27(22-10-8-7-9-11-22)25(29(36)32-24)33-30(37)26(20(3)4)34(5)6/h7-17,19-20,24-27H,18H2,1-6H3,(H,31,35)(H,32,36)(H,33,37),InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3,InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3,InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C30H40N4O4/c1-7-20(4)26(34(5)6)30(37)33-25-27(22-11-9-8-10-12-22)38-23-15-13-21(14-16-23)17-18-31-28(35)24(19(2)3)32-29(25)36/h8-20,24-27H,7H2,1-6H3,(H,31,35)(H,32,36)(H,33,37),InChI=1S/C29H44O8/c1-15-10-21(30)25(33)26(36-15)37-18-6-8-27(2)17(12-18)4-5-20-24(27)22(31)13-28(3)19(7-9-29(20,28)34)16-11-23(32)35-14-16/h11,15,17-22,24-26,30-31,33-34H,4-10,12-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3,InChI=1S/C29H44O8/c1-14-24(32)25(33)26(34)27(36-14)37-17-8-9-28(2)16(11-17)4-5-18-20-7-6-19(15-10-22(31)35-13-15)29(20,3)12-21(30)23(18)28/h10,14,16-21,23-27,30,32-34H,4-9,11-13H2,1-3H3,InChI=1S/C29H44O8/c1-15-16(7-10-30)11-24(37-25(15)34)28(4,35)23-6-9-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,30,32-33,35-36H,5-11,13-14H2,1-4H3,InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-15-16(7-10-37-25(15)34)11-24(33)28(4,35)23-6-9-29(36)18-12-20(30)19-13-21(31)22(32)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,31-33,35-36H,5-11,13-14H2,1-4H3,InChI=1S/C29H44O8/c1-13-9-21(36-25(33)14(13)2)28(5,34)23-18(30)11-17-15-10-22-29(37-22)24(32)19(35-6)12-20(31)27(29,4)16(15)7-8-26(17,23)3/h13-19,21-24,30,32,34H,7-12H2,1-6H3,InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3,InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,21-25,32,34H,2,4,12-16H2,1,3,5-9H3,InChI=1S/C29H44O8/c1-16(2)6-7-20(30)26(5,33)19-9-11-28(35)18-12-21(31)29(36)13-22-27(34,14-23(32)37-22)15-25(29,4)17(18)8-10-24(19,28)3/h12,16-17,19-20,22,30,33-36H,6-11,13-15H2,1-5H3,InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3,InChI=1S/C29H44O8/c1-15(2)19(30)12-22(32)27(5,34)21-7-9-29(36)17-10-20(31)18-11-23-28(35,13-24(33)37-23)14-25(18,3)16(17)6-8-26(21,29)4/h10,15-16,18-19,21-23,30,32,34-36H,6-9,11-14H2,1-5H3,InChI=1S/C29H40N6OS/c1-32(2)25-8-6-24(7-9-25)31-29(37)30-14-26-13-21-10-11-34(26)19-23(21)18-33-15-20-12-22(17-33)27-4-3-5-28(36)35(27)16-20/h3-9,20-23,26H,10-19H2,1-2H3,(H2,30,31,37),InChI=1S/C29H44O8/c1-24(2,33)9-8-21(31)27(5,34)20-7-11-29(36)17-12-19(30)18-13-22-28(35,14-23(32)37-22)15-25(18,3)16(17)6-10-26(20,29)4/h12,16,18,20-22,31,33-36H,6-11,13-15H2,1-5H3,InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3,InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)25(34-21)16(6)23(31)14(4)24(32)17(7)29-20(10)28(33)19(9)26(35-29)18(8)27(12-2,36-28)37-29/h14,16-20,24,26,32-33H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3,InChI=1S/C29H44O8/c1-16(2)13-21(33)34-15-29-12-9-20-27(5,6)10-8-11-28(20,7)25(29)24-23(35-17(3)31)22(19(29)14-30)26(37-24)36-18(4)32/h14,16,19-20,22-26H,8-13,15H2,1-7H3,InChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3,InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3,InChI=1S/C29H44O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,17-18,21-24,26-27,32H,1,10,12-15H2,2-8H3,InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33)
520.30495576,520.30495576,520.30495576,520.30495576,520.30495576,520.303618368,520.3036183679999,520.3036183679999,520.30495576,520.3036183679999,520.303618368,520.3036183679999,520.3036183679999,520.3036183679999,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.3036183679999,520.3036183679999,520.303618368,520.3036183679999,520.303618368,520.3036183679999,520.2984309000001,520.3036183679999,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.3036183679999,520.303618368
CNP0079429,CNP0309547,CNP0329137,CNP0242349,CNP0157956,CNP0280723,CNP0191880,CNP0345948,CNP0153207,CNP0183956,CNP0196406,CNP0300375,CNP0245553,CNP0093700,CNP0230857,CNP0177684,CNP0148429,CNP0228493,CNP0325394,CNP0275075,CNP0180940,CNP0147212,CNP0433501,CNP0097863,CNP0434437,CNP0004114,CNP0430830,CNP0085005,CNP0241161,CNP0199153,CNP0436312,CNP0229131,CNP0260641,CNP0246034,CNP0135854,CNP0299697,CNP0138244
C30H40N4O4,C30H40N4O4,C30H40N4O4,C30H40N4O4,C30H40N4O4,C29H44O8,C29H44O8,C29H44O8,C30H40N4O4,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H40N6OS,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8
nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan
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569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569
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1.0,0.9563358150300656,0.8957469001264063,0.8839182174150709,0.8708884737862657,0.8552353649089331,0.8291757973957559,0.8262814954512311,0.8253412057481403,0.7879115994256182,0.743514355458862,0.7314817139788582,0.7175968332426178,0.7106651510572113,0.7075558832150405,0.7037605506526786,0.7017094990898953,0.6936980507245651,0.6840759919842239,0.6840759919842239,0.6744486571592655,0.6722051311391344,0.6664239434569764,0.6648881221997771,0.6542988664835973,0.6515839946089007,0.6352826650901867,0.6319900304901818,0.6319900304901818,0.6148408520841575,0.6100330759820515,0.6090409004281584,0.3008418532471032,0.2575965648366607,0.2193225793779128,0.2095873128515568,0.1442736138610025,0.1068232662127143,0.1058367785726406,0.1051471572559715,0.0774124400785991
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(2)15-21(27(36)37)29-24(33)22-13-8-14-31(22)26(35)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37),InChI=1S/C28H32N4O6/c1-3-17(2)23(27(36)37)30-24(33)21-14-9-15-31(21)26(35)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3,InChI=1S/C27H36O10/c1-23(2,33)15-9-17(30)26(5)19(25(15,4)16(29)10-18(31)34-6)14(28)11-24(3)20(13-7-8-35-12-13)36-22(32)21-27(24,26)37-21/h7-8,12,14-16,19-21,28-29,33H,9-11H2,1-6H3,InChI=1S/C33H32N2O4/c1-19(2)17-21-9-11-22(12-10-21)31(37)29-30(20(3)36)35-27-15-14-24(39-4)18-23(27)13-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38),InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h9,11-12,15,20-24,32H,1,8,10,13H2,2-7H3,InChI=1S/C28H32N4O6/c1-17(2)23(26(35)31-14-12-19(13-15-31)27(36)37)30-24(33)22(16-18-8-4-3-5-9-18)32-25(34)20-10-6-7-11-21(20)29-28(32)38/h3-11,17,19,22-23H,12-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C28H32N4O6/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37),InChI=1S/C28H32N4O6/c1-3-17(2)23(26(35)31-15-9-14-21(31)27(36)37)30-24(33)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C27H36O10/c1-11-16-15-10-26(2,3)5-6-27(11,4)17(15)18(30)22(16)36-24(34)23-20(32)19(31)21(33)25(37-23)35-14-8-12(28)7-13(29)9-14/h7-9,11,15-17,19-23,25,28-29,31-33H,5-6,10H2,1-4H3,InChI=1S/C30H36N2O4S/c1-29-14-13-25(34)30(2,18-33)24(29)16-23-27(32-28(37-23)19-9-5-4-6-10-19)21(29)15-26(35)31-17-20-11-7-8-12-22(20)36-3/h4-12,21,24-25,33-34H,13-18H2,1-3H3,(H,31,35),InChI=1S/C27H39NO7S/c1-13(2)8-18-23-16(5)15(4)10-17-9-14(3)6-7-19(29)24(32)21(36-12-20(30)25(33)34)11-22(31)27(17,23)26(35)28-18/h9-10,13,16-21,23,29-30H,6-8,11-12H2,1-5H3,(H,28,35)(H,33,34)/p-1,InChI=1S/C27H36O10/c1-14-10-11-22(31)20(3)13-23(32)21(4)24(33,15(2)12-28)19(36-18(30)16-8-6-5-7-9-16)25(20,34)27(21,35)26(22,37-23)17(14)29/h5-9,14-15,17,19,28-29,31-35H,10-13H2,1-4H3,InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3
520.232184744,520.2321847439999,520.2321847439999,520.2321847439999,520.2321847439999,520.2321847439999,520.232184744,520.2308473519998,520.2376873680901,520.232184744,520.230847352,520.230847352,520.230847352,520.230847352,520.230847352,520.230847352,520.236207504,520.2308473519998,520.2321847439999,520.2321847439999,520.2272598679999,520.230847352,520.230847352,520.2308473519998,520.2321847439999,520.2321847439999,520.230847352,520.232184744,520.232184744,520.230847352,520.230847352,520.236207504,520.230847352,520.232184744,520.232184744,520.232184744,520.2308473519998,520.239578632,520.23744713591,520.230847352,520.230847352
CNP0351328,CNP0414451,CNP0150656,CNP0427415,CNP0413185,CNP0434089,CNP0349598,CNP0309371,CNP0313008,CNP0292926,CNP0168710,CNP0173180,CNP0155679,CNP0102463,CNP0177167,CNP0273159,CNP0371114,CNP0165949,CNP0290988,CNP0369546,CNP0074315,CNP0213515,CNP0282934,CNP0285177,CNP0133390,CNP0389296,CNP0347071,CNP0387916,CNP0389227,CNP0270972,CNP0077691,CNP0287750,CNP0198927,CNP0102961,CNP0187146,CNP0254977,CNP0234174,CNP0193438,CNP0036673,CNP0141131,CNP0262167
C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C27H36O10,C28H34N5O3S+,C28H32N4O6,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C33H32N2O4,C27H36O10,C28H32N4O6,C28H32N4O6,C28H34F2O7,C27H36O10,C27H36O10,C27H36O10,C28H32N4O6,C28H32N4O6,C27H36O10,C28H32N4O6,C28H32N4O6,C27H36O10,C27H36O10,C33H32N2O4,C27H36O10,C28H32N4O6,C28H32N4O6,C28H32N4O6,C27H36O10,C30H36N2O4S,C27H38NO7S-,C27H36O10,C27H36O10
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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CNP0404763,CNP0156715,CNP0196751,CNP0270390,CNP0279632,CNP0252782,CNP0254502,CNP0070743,CNP0067474,CNP0068837,CNP0149856,CNP0230099,CNP0232895,CNP0327264,CNP0122666,CNP0228451,CNP0333914,CNP0252674,CNP0368099,CNP0342977,CNP0205045,CNP0245565,CNP0194535,CNP0334588,CNP0394571,CNP0113280,CNP0302130,CNP0267275,CNP0217680,CNP0264222,CNP0123094,CNP0132560,CNP0203967,CNP0287511,CNP0224584,CNP0246807,CNP0374582,CNP0173032,CNP0164358,CNP0111411,CNP0194893,CNP0410705,CNP0323495,CNP0409570,CNP0236177,CNP0212588,CNP0216561,CNP0278096,CNP0384954,CNP0158692,CNP0285046,CNP0370879,CNP0364429,CNP0202456,CNP0368556,CNP0298987,CNP0370776,CNP0247973,CNP0272799,CNP0243893,CNP0165229,CNP0210864,CNP0316546,CNP0387333,CNP0009927,CNP0300087,CNP0158484,CNP0138582,CNP0109792,CNP0404169,CNP0130118,CNP0371250,CNP0190241,CNP0346369,CNP0062594,CNP0157732,CNP0356271,CNP0364498,CNP0171981,CNP0161291,CNP0133251,CNP0211712,CNP0412916,CNP0110442,CNP0232771,CNP0287218,CNP0010082,CNP0203093,CNP0357028,CNP0027242,CNP0035311,CNP0129856,CNP0160739,CNP0226291,CNP0239790,CNP0240259,CNP0265542,CNP0306125,CNP0308734,CNP0325438,CNP0260440,CNP0161208,CNP0208251,CNP0125246,CNP0346249,CNP0244036,CNP0227039,CNP0233456,CNP0239990,CNP0288814,CNP0295344,CNP0353213,CNP0121530,CNP0160341,CNP0247865,CNP0265239,CNP0114699,CNP0146432,CNP0246052,CNP0280146,CNP0035210,CNP0157357,CNP0266889,CNP0157575,CNP0144114,CNP0196323,CNP0270225,CNP0399673,CNP0064784,CNP0106770,CNP0118602,CNP0121200,CNP0125610,CNP0137927,CNP0157109,CNP0160519,CNP0178132,CNP0183201,CNP0195230,CNP0207174,CNP0210783,CNP0217725,CNP0243095,CNP0256642,CNP0283037,CNP0284566,CNP0287643,CNP0296286,CNP0296610,CNP0330269,CNP0342148,CNP0342898,CNP0364352,CNP0364797,CNP0390362,CNP0395212,CNP0214509
C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C13H21ClN4O3,C16H18N3O4-,C16H18N3O4-,C17H20N2O2S,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C11H19ClN7O2+,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C14H16N6O3,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C17H20N2O2S,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C14H16N6O3,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C14H16N6O3,C18H20O5,C18H20O5,C16H18N3O4-,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C13H20N2O7,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Benzothiazines,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan
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1.0
InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1
CCMSLIB00005726170
Carboxylic acids and derivatives
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O
1113
1.0
1.0,0.9902545239375016,0.9705819233094288,0.9692385465086154,0.9605576698092718,0.957143967768286,0.9543849430990492,0.952761189539574,0.9514000670160224,0.950291222624994,0.948570105952262,0.948570105952262,0.946966857822728,0.946894534548638,0.9456089695376448,0.9453856201135192,0.9410155352749148,0.9382863503721144,0.9331824787701392,0.9312906463448216,0.9295948941706002,0.927258492567918,0.9181979581704356,0.911802421250393,0.9098560190976897,0.9088888994878428,0.9016785326911564,0.9011306060214068,0.8991434234253443,0.8991434234253443,0.8987302214499958,0.8962623342071501,0.8920291423257861,0.8895799501919495,0.8895799501919495,0.8869749432678319,0.8868945442186934,0.8861662481509637,0.8861662481509637,0.8861662481509637,0.8861662481509637,0.8855574952669866,0.8855574952669866,0.8855574952669866,0.8851358328748545,0.8834072234817267,0.8804223473987002,0.8804223473987002,0.8798499064461016,0.8798499064461016,0.8746312499203225,0.8746312499203225,0.8700378156575925,0.8700378156575925,0.8700378156575925,0.8700378156575925,0.8700378156575925,0.8700378156575925,0.8648559323518591,0.8622047591528168,0.8419942955669995,0.8419942955669995,0.8419942955669995,0.8415893025797262,0.8281657038080219,0.7688672280953219,0.7401479289708125,0.7332951838275203,0.7200194716167095,0.7200194716167095,0.7025153033495549,0.6958668119709707,0.6836961919067442,0.6610773754836636
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398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092,398.354866092
CNP0345214,CNP0173002,CNP0256117,CNP0272634,CNP0141575,CNP0211064,CNP0292655,CNP0198507,CNP0402333,CNP0156981,CNP0196892,CNP0206065,CNP0309558,CNP0150048,CNP0264359,CNP0229202,CNP0215345,CNP0257496,CNP0296806,CNP0131867,CNP0186089,CNP0125519,CNP0271871,CNP0213230,CNP0194763,CNP0359973,CNP0298970,CNP0308017,CNP0279801,CNP0313512,CNP0296331,CNP0307079,CNP0059682,CNP0285705,CNP0305726,CNP0434081,CNP0390501,CNP0142342,CNP0151383,CNP0237247,CNP0278230,CNP0196477,CNP0285721,CNP0291023,CNP0190066,CNP0215364,CNP0152026,CNP0191663,CNP0213215,CNP0331199,CNP0144398,CNP0153371,CNP0018595,CNP0104138,CNP0124109,CNP0155303,CNP0224185,CNP0230123,CNP0307583,CNP0431034,CNP0001734,CNP0147369,CNP0297172,CNP0278457,CNP0142544,CNP0222208,CNP0244203,CNP0096180,CNP0234257,CNP0402242,CNP0080728,CNP0129575,CNP0137679,CNP0324719
C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O
nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231,1231
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InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3,InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3,InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3,InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3,InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3,InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3,InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3,InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3,InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15),InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3,InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3,InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3,InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3,InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3,InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3,InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H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208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.14632988,208.143644512
CNP0306646,CNP0300645,CNP0017601,CNP0316997,CNP0403107,CNP0233198,CNP0139946,CNP0145869,CNP0407109,CNP0114795,CNP0396277,CNP0423822,CNP0308010,CNP0199089,CNP0188717,CNP0167581,CNP0111409,CNP0130362,CNP0178691,CNP0312260,CNP0123041,CNP0140238,CNP0129625,CNP0273065,CNP0343619,CNP0040895,CNP0145961,CNP0428810,CNP0361370,CNP0239507,CNP0351150,CNP0155444,CNP0207098,CNP0293084,CNP0028008,CNP0273182,CNP0215079,CNP0179349,CNP0089552,CNP0053733,CNP0269169,CNP0205660,CNP0347534,CNP0104239,CNP0108782,CNP0218693,CNP0275449,CNP0282323,CNP0138974,CNP0156797,CNP0003420,CNP0359289,CNP0305639,CNP0048639,CNP0184417,CNP0174253,CNP0173706,CNP0340986,CNP0171293,CNP0197012,CNP0068469,CNP0362463,CNP0352084,CNP0095832,CNP0343774,CNP0133015,CNP0340681,CNP0278462,CNP0370971,CNP0365023,CNP0358295,CNP0434770
C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C9H16N6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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488.24235550399993,488.242355504,488.242355504,488.248228732,488.2423555040001,488.24956612400007,488.24956612400007,488.242355504,488.24235550399993,488.24235550399993,488.2410181119999,488.242355504,488.242355504,488.242355504,488.242355504,488.239910892,488.239910892,488.2410181119999,488.2410181119999,488.24359513591,488.241018112,488.2443892399999,488.242355504,488.241018112,488.2410181119999,488.2410181119999,488.2457266319999,488.241018112,488.2410181119999,488.2410181119999,488.241018112,488.241018112,488.2410181119999,488.2410181119999,488.241018112,488.241018112,488.2410181119999,488.241018112,488.241018112,488.241018112,488.242355504,488.241018112,488.2410181119999,488.241018112,488.24235550399993,488.242355504,488.242355504,488.242355504,488.242355504,488.241018112,488.2410181119999,488.2482287319999,488.241018112,488.241018112,488.241018112,488.241018112,488.241018112,488.241018112,488.242355504,488.242355504,488.242355504,488.242355504,488.242355504,488.242355504,488.242355504,488.245726632,488.241018112,488.241018112,488.244185344,488.241018112,488.241018112,488.241018112,488.241018112,488.241018112,488.241018112,488.2441853440001,488.2443892399999
CNP0352409,CNP0366972,CNP0257729,CNP0173300,CNP0400792,CNP0332932,CNP0154036,CNP0257732,CNP0011093,CNP0011392,CNP0386365,CNP0152492,CNP0206656,CNP0386926,CNP0386965,CNP0219092,CNP0011395,CNP0127252,CNP0316305,CNP0066512,CNP0085277,CNP0071455,CNP0145671,CNP0129175,CNP0182171,CNP0417672,CNP0011327,CNP0259339,CNP0127061,CNP0109125,CNP0180501,CNP0103194,CNP0426140,CNP0430286,CNP0228262,CNP0081726,CNP0101667,CNP0212476,CNP0142533,CNP0191038,CNP0339344,CNP0284859,CNP0136792,CNP0301579,CNP0147683,CNP0381129,CNP0382037,CNP0103992,CNP0264700,CNP0192772,CNP0171137,CNP0178829,CNP0386410,CNP0151981,CNP0361922,CNP0147594,CNP0143073,CNP0289912,CNP0381236,CNP0127474,CNP0143491,CNP0381889,CNP0156651,CNP0389870,CNP0390143,CNP0040927,CNP0186474,CNP0275662,CNP0351896,CNP0187381,CNP0325039,CNP0236655,CNP0348593,CNP0240365,CNP0240648,CNP0347807,CNP0102072
C28H32N4O4,C28H32N4O4,C28H32N4O4,C21H36N4O9,C28H32N4O4,C22H32N8O5,C22H32N8O5,C28H32N4O4,C28H32N4O4,C28H32N4O4,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C26H31F3N4O2,C26H31F3N4O2,C27H36O8,C27H36O8,C22H38N3O7S-,C27H36O8,C24H40O8S,C28H32N4O4,C27H36O8,C27H36O8,C27H36O8,C25H36N4O4S,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C27H36O8,C27H36O8,C21H36N4O9,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C25H36N4O4S,C27H36O8,C27H36O8,C27H37ClN2O4,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H37ClN2O4,C24H40O8S
nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tannins,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan
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442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442,442
0.5619529252065298,0.7555646491226368,1.0,0.5407795572327009,0.5348063733775041,0.6286692254283308,0.7858775045660071,0.5325611205460492,0.5232277587417189,0.5229966310720994,0.5107353824493895,0.5246385888700298,0.5250834020349545,0.5256263572091302,0.5373805017074155,0.5683000545973852,0.5108425943835143,0.49409340902634,0.4941001948945986,0.5167376996165587,0.47463064115685194,0.488862581176856,0.49181689997384076,0.46613669609091074,0.4603239570289375,0.4626856555699827,0.4543748879538114,0.4524972882021891,0.4484227423568572,0.45946023107517675,0.446095625228306,0.44904403913661234,0.4495862047871235,0.44724510614727714,0.4346372875973879,0.44131260523935256,0.44038766581184896,0.4294826045798161,0.4256164340870388,0.42413151860833936,0.4410855174425059,0.4316509825073763,0.4189491264570285,0.43054746008072226,0.4224843580043823,0.42071233242126826,0.4169552472737845,0.4170831647406038,0.41038471281640204,0.37067296642520786,0.3691916786268496,0.39007873713710023,0.35419086109211045,0.3587963621054786,0.3656311934531243,0.3412540116472512,0.33960005605730337,0.335903582902509,0.33915128367866376,0.3419451215203832,0.3421536193488659,0.342263788755574,0.3408206180146953,0.35895190048477466,0.35895190048477466,0.34075212567379654,0.32703338270407517,0.32335933790834054,0.33075582689461,0.31526202597380953,0.30389029475191887,0.30425039153049044,0.30404110551784747,0.2992307808554638,0.2944221334772195,0.2924421182588758,0.27867236299376164
1.0
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1
CCMSLIB00000211301
Carboxylic acids and derivatives
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3
447
1.0
1.0
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
CCMSLIB00005883215
Pteridines and derivatives
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
512
1.0
1.0,0.9390135138841784,0.9260339081686026,0.9095141447882276,0.8681907300887998,0.8549108658828296,0.8228053775148532,0.8126541802070381,0.791346701525627,0.7837175325671449,0.7675831045421793,0.7067333316993263,0.6753795534586453,0.6335213172748017,0.6324108434188761,0.5920844159783248,0.5450997895967321
InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3,InChI=1S/C25H35N3O7/c1-25(2,3)35-24(34)26-19(13-16-7-5-4-6-8-16)22(31)27-11-9-17(10-12-27)21(30)28-15-18(29)14-20(28)23(32)33/h4-8,17-20,29H,9-15H2,1-3H3,(H,26,34)(H,32,33),InChI=1S/C24H34N4O7/c1-15(19(30)27-17(20(31)32)14-18(25)29)26-21(33)24(16-8-6-5-7-9-16)10-12-28(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H2,25,29)(H,26,33)(H,27,30)(H,31,32)/p-1,InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-18(13-16-7-5-4-6-8-16)22(33)28-11-9-17(10-12-28)21(32)26-14-19(29)25-15-20(30)31/h4-8,17-18H,9-15H2,1-3H3,(H,25,29)(H,26,32)(H,27,34)(H,30,31)/p-1,InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33),InChI=1S/C27H31N5O4/c1-27-23-18(20-16-17(36-4)10-11-21(20)29-23)12-15-31(27)26(35)32(25(27)34)22-9-6-5-8-19(22)24(33)28-13-7-14-30(2)3/h5-6,8-11,16,29H,7,12-15H2,1-4H3,(H,28,33),InChI=1S/C26H35NO8/c1-11-4-6-15-17-9-14-10-25(15,35-12(2)28)23-20(24(33)34-3)22(32)19-16(26(14,23)27(11)17)7-5-13(21(19)31)8-18(29)30/h11,13-17,19,21-22,31-32H,4-10H2,1-3H3,(H,29,30),InChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)30-22(15-18-16-31(4)23-12-8-6-9-19(18)23)24(33)28-13-14-32-17-29-21-11-7-5-10-20(21)25(32)34/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,33)(H,30,35),InChI=1S/C29H35N3O2S/c1-18(28(34)32(4)17-20-9-6-5-7-10-20)22-12-13-29(3)15-23-25(19(2)24(29)26(22)33)31-27(35-23)21-11-8-14-30-16-21/h5-11,14,16,18-19,22,24,26,33H,12-13,15,17H2,1-4H3,InChI=1S/C27H31N5O4/c33-26(31-13-11-30(12-14-31)16-19-5-6-24-25(15-19)36-18-35-24)7-9-28-27(34)32-10-8-21-20-3-1-2-4-22(20)29-23(21)17-32/h1-6,15,29H,7-14,16-18H2,(H,28,34),InChI=1S/C25H35N3O7/c1-25(2,32)19-11-15-17(34-19)12-18-20(23(15)33-13-5-3-4-6-13)21(31)14(8-10-29)22(35-18)16(30)7-9-28-24(26)27/h12-13,16,19,29-30,32H,3-11H2,1-2H3,(H4,26,27,28),InChI=1S/C25H28N8O3/c1-31(2)18-5-3-17(4-6-18)13-27-21-14-34-24-22(15-35-23(21)24)33-25(28-29-30-33)36-20-9-7-19(8-10-20)32-12-11-26-16-32/h3-12,16,21-24,27H,13-15H2,1-2H3/p+1,InChI=1S/C24H35N5O4S/c1-14(2)9-19(22(25)31)28-23(32)20-12-17(13-29(20)21(30)10-15(3)4)27-24(33)26-16-7-6-8-18(11-16)34-5/h6-8,10-11,14,17,19-20H,9,12-13H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,33),InChI=1S/C24H35N5O4S/c1-34-15-20(30)29-13-12-18(28-24(33)26-17-10-6-3-7-11-17)21(29)23(32)27-19(22(25)31)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19,21H,3,6-7,10-15H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33),InChI=1S/C24H35N5O4S/c1-34-15-21(30)29-14-18(27-24(33)26-17-10-6-3-7-11-17)13-20(29)23(32)28-19(22(25)31)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3,(H2,25,31)(H,28,32)(H2,26,27,33),InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3,InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34)
489.237604472,489.24750046,489.23547297591,489.23547297591,489.237604472,489.237604472,489.2362670799999,489.237604472,489.24499836000007,489.2376044720001,489.24750046,489.23571320809,489.2409756,489.2409756,489.2409756,489.23626708,489.23515986
CNP0374437,CNP0245097,CNP0046723,CNP0058305,CNP0305405,CNP0239419,CNP0251542,CNP0404180,CNP0271141,CNP0335331,CNP0008470,CNP0364788,CNP0411487,CNP0049431,CNP0172532,CNP0161846,CNP0030927
C27H31N5O4,C25H35N3O7,C24H33N4O7-,C24H33N4O7-,C27H31N5O4,C27H31N5O4,C26H35NO8,C27H31N5O4,C29H35N3O2S,C27H31N5O4,C25H35N3O7,C25H29N8O3+,C24H35N5O4S,C24H35N5O4S,C24H35N5O4S,C26H35NO8,C25H30F3N5O2
nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1N2C(C=3C=CC=C(C3)[N+](=O)[O-])C=4NC=5C=CC=CC5C4CC2C(=O)N(C1)CCCN(CC)CC,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)N2CC(O)CC2C(=O)O)CC1)CC=3C=CC=CC3,O=C(OC(C)(C)C)N1CCC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(=O)N)C)(C=2C=CC=CC2)CC1,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1)CC=2C=CC=CC2,O=C1C=2C=CC=CC2N=C3N1C(C(=O)NC3C)CC(O)(C)C4NC(C(=O)N4C=5C=CC=CC5)C(C)C,O=C(NCCCN(C)C)C=1C=CC=CC1N2C(=O)N3CCC=4C=5C=C(OC)C=CC5NC4C3(C2=O)C,O=C(OC)C1=C2C3(OC(=O)C)CC4CC5N(C(C)CCC53)C24C6CCC(CC(=O)O)C(O)C6C1O,O=C(OC(C)(C)C)NC(C(=O)NCCN1C=NC=2C=CC=CC2C1=O)CC3=CN(C=4C=CC=CC43)C,O=C(N(C)CC=1C=CC=CC1)C(C)C2CCC3(C)CC=4SC(=NC4C(C)C3C2O)C=5C=NC=CC5,O=C(NCCC(=O)N1CCN(CC2=CC=C3OCOC3=C2)CC1)N4CC=5NC=6C=CC=CC6C5CC4,O=C1C2=C(OC(=C1CCO)C(O)CCN=C(N)N)C=C3OC(CC3=C2OC4CCCC4)C(O)(C)C,N=1N=C(OC2=CC=C(C=C2)N3C=NC=C3)N(N1)C4COC5C4OCC5[NH2+]CC6=CC=C(C=C6)N(C)C,O=C(C=C(C)C)N1CC(NC(=O)NC=2C=CC=C(SC)C2)CC1C(=O)NC(C(=O)N)CC(C)C,O=C(NC1CCCCC1)NC2CCN(C(=O)CSC)C2C(=O)NC(C(=O)N)CC=3C=CC=CC3,O=C(NC1CCCCC1)NC2CN(C(=O)CSC)C(C(=O)NC(C(=O)N)CC=3C=CC=CC3)C2,OC1C(OC2=CC=C(C=C2)CC3C4=CC(OC)=C(OC)C(OC)=C4CCN3C)OC(C)C(O)C1O,O=C(NCC1N2CCC(C1)C(C=3N=C(N=C(C3)C=4C=CC(=CC4)C(F)(F)F)C)C2)N5CCOCC5
755,755,755,755,755,755,755,755,755,755,755,755,755,755,755,755,755
1.0,0.015546003799574402,0.015657309240022663,0.015424641316652853,0.01496700500842443,0.014924274307688978,0.016939801827663522,0.014386271565390848,0.014347508000188292,0.014321575444951723,0.014040993656469325,0.01361733216218878,0.013614900166453687,0.013223436793263113,0.013227379143342273,0.012824195720485687,0.012369876963991704
1.0,0.9925173615100134,0.9925173615100134,0.9364397676523876,0.8972163355740047,0.8714206859050861,0.8196111079071564,0.758274728101309,0.7565113012933916,0.7430818799484485,0.7280188137989422,0.6790755506928119,0.6374302143358479,0.6267780492726519,0.6261222259582969,0.5795817628671555,0.5543023463064436,0.5436809472972997
InChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32),InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31),InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31),InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(29)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)35-13(2)28/h14-19,21,30H,6-12H2,1-5H3,InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3,InChI=1S/C29H34N2O5/c1-19-15-26(33)35-28-22-9-12-29(2,3)36-23(22)16-24(27(19)28)34-18-25(32)30-21-10-13-31(14-11-21)17-20-7-5-4-6-8-20/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,30,32)/p+1,InChI=1S/C26H37NO8/c1-12-14-7-8-15-24-16-9-10-23(3,4)18(24)21(31)26(32,25(15,19(12)29)20(14)30)35-22(24)34-17(33-16)6-5-11-27-13(2)28/h14-18,20-22,30-32H,1,5-11H2,2-4H3,(H,27,28),InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3,InChI=1S/C32H33N3O2/c1-22(16-17-23-10-4-2-5-11-23)34-21-30(36)35-28(19-18-24-12-6-3-7-13-24)31-26(20-29(35)32(34)37)25-14-8-9-15-27(25)33-31/h2-15,22,28-29,33H,16-21H2,1H3,InChI=1S/C27H33N5O4/c1-17(33)19-7-9-22(10-8-19)28-26(35)30-23-11-12-24-20-13-18(15-32(24)25(23)34)14-31(16-20)27(36)29-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,29,36)(H2,28,30,35),InChI=1S/C29H34N2O5/c1-30-22-12-10-19-16-26(34-3)28(35-4)29(36-5)27(19)20-11-13-23(24(32)17-21(20)22)31-15-14-18-8-6-7-9-25(18)33-2/h6-9,11,13,16-17,22,30H,10,12,14-15H2,1-5H3,(H,31,32)/p+1,InChI=1S/C20H37N5O9/c1-7(26)25-17-14(29)19(31-6-20(17,2)30)34-16-11(24)12(27)10(23)15(13(16)28)33-18-9(22)4-3-8(5-21)32-18/h3,9-19,27-30H,4-6,21-24H2,1-2H3,(H,25,26),InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3,InChI=1S/C29H34N2O5/c1-30-23-12-8-19-16-26(34-3)28(35-4)29(36-5)27(19)21-11-13-24(25(32)17-22(21)23)31-15-14-18-6-9-20(33-2)10-7-18/h6-7,9-11,13,16-17,23,30H,8,12,14-15H2,1-5H3,(H,31,32)/p+1,InChI=1S/C26H37NO8/c1-6-27-11-23(4)8-7-17(30)25-15-9-14-16(33-5)10-24(31,18(15)19(14)34-12(2)28)26(32,22(25)27)21(20(23)25)35-13(3)29/h7-8,14-22,30-32H,6,9-11H2,1-5H3,InChI=1S/C26H37NO8/c1-15(2)5-6-16-12-18(34-26-24(31)23(30)22(29)21(13-28)35-26)7-8-19(16)25(32)33-14-17-9-11-27-10-3-4-20(17)27/h5,7-8,12,17,20-24,26,28-31H,3-4,6,9-11,13-14H2,1-2H3,InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3,InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3
491.251917144,491.251917144,491.251917144,491.251917144,491.2519171439999,491.25404864009,491.251917144,491.257277296,491.257277296,491.253254536,491.25404864009,491.2591277640001,491.251917144,491.25404864009,491.251917144,491.2519171439999,491.2519171439999,491.2519171439999
CNP0254496,CNP0083082,CNP0125443,CNP0234885,CNP0424730,CNP0333513,CNP0152605,CNP0218777,CNP0150523,CNP0382833,CNP0054581,CNP0123714,CNP0231482,CNP0023437,CNP0425986,CNP0273441,CNP0210959,CNP0219172
C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8,C29H35N2O5+,C26H37NO8,C32H33N3O2,C32H33N3O2,C27H33N5O4,C29H35N2O5+,C20H37N5O9,C26H37NO8,C29H35N2O5+,C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(C(=CC(C(=O)CC(O)CC2CC(=O)NC(=O)C2)C)C)C(C)C(O)C(O)C=CCCC=C1,O=C(O)CC(O)CCCCCCC(OC1OC(C)C(OC(=O)C2=CNC=3C=CC=CC32)CC1O)C,O=C(O)CC(O)CCCCCCCCOC1OC(C)C(OC(=O)C2=CNC=3C=CC=CC32)CC1O,O=C(OC1C2CC3(O)C1C4(OCOC54C(=O)C6C7(C)CN(CC)C5C63C(OC)CC7)CC2OC)C,O=C(OC1C2C3(C=CC(OC)C42C(N(CC)C3)C51OCOC65CC(O)C7CC4(O)C6C7OC)C)C,O=C1OC2=C(C(OCC(=O)NC3CC[NH+](CC=4C=CC=CC4)CC3)=CC=5OC(C)(C)CCC52)C(=C1)C,O=C(NCCCC1OC2OC3(O)C(O)C4C(C)(C)CCC(O1)C24C5CCC6C(=C)C(=O)C53C6O)C,O=C1N2CC(C3=CC=C(C=C3)CC)C=4C=5C=CC=CC5NC4C2(C(=O)N(C1)CCCC=6C=CC=CC6)C,O=C1N2C(C(=O)N(C1)C(C)CCC=3C=CC=CC3)CC=4C=5C=CC=CC5NC4C2CCC=6C=CC=CC6,O=C(NC1=CC=C(C=C1)C(=O)C)NC2=CC=C3N(C2=O)CC4CN(C(=O)NC5CCCCC5)CC3C4,O=C1C=C2C(=CC=C1NCCC=3C=CC=CC3OC)C4=C(OC)C(OC)=C(OC)C=C4CCC2[NH2+]C,OC(=NC1C(O)C(OCC1(O)C)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)C(O)C2N)C,O=C(OC1C2CC3C1C(OC)(CC2OC)C4(OC)C(OC(=O)C)C5C6(C)CNC4C35C(=O)CC6)C,O=C1C=C2C(=CC=C1NCCC3=CC=C(OC)C=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2[NH2+]C,O=C(OC1C2CC3C1C(O)(CC2OC)C4(O)C(OC(=O)C)C5C6(C=CC(O)C35C4N(CC)C6)C)C,O=C(OCC1CCN2CCCC21)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC=C(C)C,O=C(OC1CC2N(C)C(CC2)C1)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(=C3)CC=C(C)C,O=C(OCC1CCCN2CCCCC21)C=CC3=CC=C(OC4OC(C)C(O)C(O)C4O)C(OC)=C3
937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937
1.0,0.014015277994319631,0.014015277994319631,0.013454087636492288,0.013304782400170816,0.01346110473360432,0.012593540223131715,0.023377935374926873,0.023579602840135126,0.012841631559391433,0.012447753956333525,0.011648047918377612,0.011423349494715612,0.01174450000098836,0.01144110554824614,0.011268398108834043,0.011070119659532793,0.010934666643839613
1.0,0.9673465803143692,0.93445619084109,0.8731376053308165,0.6877515416810376
InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20),InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3,InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17),InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18),InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)
279.112010036,279.11404377200006,279.112010036,279.11831854,279.11404377200006
CNP0242863,CNP0358681,CNP0366522,CNP0338524,CNP0361724
C15H13N5O,C11H21NO5S,C15H13N5O,C14H15F2N3O,C11H21NO5S
nan,nan,nan,nan,nan
O=C(N)C1=CC=C(C=C1)NC=2N=C(N)C=3C=CC=CC3N2,N=C(SC1OC(CO)C(O)C(O)C1O)C(C)CC,O=C1C=2NC=3C=CC=CC3C2N=CN1CCC=4N=CNC4,FC=1C=CC(=C(F)C1)C=2N=C(NC2)C3N(C)CCOC3,O=C(OC(C)(C)C)N(C)C(C(=O)O)CCS(=O)C
427,427,427,427,427
1.0,0.04102244785803604,0.041248530432468164,0.03939884086477168,0.03532856302399739
1.0,0.3275903896105211,0.2994742813418076
InChI=1S/C15H13N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-4,6,8,19H,5,7H2,(H2,16,18,20),InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3,InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)
263.117095416,263.119129152,263.119129152
CNP0425330,CNP0270019,CNP0186456
C15H13N5,C11H21NO4S,C11H21NO4S
nan,nan,nan
N1=CC=C(N=C1N)C2=NCCC=3C=4C=CC=CC4NC23,S=C=NCCCC(O)C(O)C(O)C(O)CCC,O=C(O)C(NC(=O)CCCCCCS)C(O)C
502,502,502
1.0,0.12547095531516048,0.11984471083451598
1.0,0.9977204362098084,0.8266746353856952,0.7831011325498635,0.6364571915592455
InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20),InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18),InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17),InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3,InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)
279.112010036,279.11831854,279.112010036,279.11404377200006,279.11404377200006
CNP0242863,CNP0338524,CNP0366522,CNP0358681,CNP0361724
C15H13N5O,C14H15F2N3O,C15H13N5O,C11H21NO5S,C11H21NO5S
nan,nan,nan,nan,nan
O=C(N)C1=CC=C(C=C1)NC=2N=C(N)C=3C=CC=CC3N2,FC=1C=CC(=C(F)C1)C=2N=C(NC2)C3N(C)CCOC3,O=C1C=2NC=3C=CC=CC3C2N=CN1CCC=4N=CNC4,N=C(SC1OC(CO)C(O)C(O)C1O)C(C)CC,O=C(OC(C)(C)C)N(C)C(C(=O)O)CCS(=O)C
562,562,562,562,562
1.0,0.02911113908289189,0.02720594528902439,0.02601175284892364,0.02401861374524362
1.0,0.7266237213037194,0.6859885692891966,0.6859885692891966,0.6139468135282302,0.6133953260288968,0.6133953260288968,0.6091235204968366,0.5913160198653711,0.5776013441444118,0.5747879638724922,0.5596780465538898,0.5558602113052716,0.5531942456824969,0.5480797621762724,0.5453480531261031,0.5453374804017994,0.5423843499034637,0.5423843499034637,0.5423843499034637,0.5402428731616725,0.5362739784480577,0.5294136272424573,0.5276514721743945,0.5231975495113387,0.5220451498136209,0.5161401528609322,0.5117368229434526,0.5076583943798201,0.5076583943798201,0.4825941042064255,0.4818543715697374,0.4809168001414445,0.470497920354985,0.3126946057946129
InChI=1S/C9H10F6O2/c10-8(11,12)6(9(13,14)15)7(16)17-5-3-1-2-4-5/h5-6H,1-4H2,InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17),InChI=1S/C13H12O6/c1-7(14)18-13-10(16-2)6-9-8(12(13)17-3)4-5-11(15)19-9/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-7(14)18-10-6-9-8(4-5-11(15)19-9)12(16-2)13(10)17-3/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-17-8-5-9(18-2)13(19-3)11-10(8)6(14)4-7(15)12(11)16/h4-5,15H,1-3H3,InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2,InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2,InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3,InChI=1S/C13H12O6/c1-17-11(15)13(12(16)18-2)7-8-5-3-4-6-9(8)10(14)19-13/h3-6H,7H2,1-2H3,InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16),InChI=1S/C13H12O6/c1-6-4-8-5-7(2-3-9(14)15)11(16)12(17)10(8)13(18)19-6/h4-5,16-17H,2-3H2,1H3,(H,14,15),InChI=1S/C13H12O6/c1-5-7-4-8(12(16)18-3)19-13(17)9(7)11(15)6(2)10(5)14/h4,14-15H,1-3H3,InChI=1S/C13H12O6/c1-5-9(14)6-4-7(18-2)10(15)11(16)8(6)12(17)13(5)19-3/h4,15-16H,1-3H3,InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14,17H,5H2,1-2H3,InChI=1S/C13H12O6/c1-5-4-6(14)7-8(12(5)18-2)9(15)11(17)13(19-3)10(7)16/h4,14,17H,1-3H3,InChI=1S/C13H12O6/c1-5-3-7(15)8-9(10(5)16)12(18)13(19,11(8)17)4-6(2)14/h3,15-16,19H,4H2,1-2H3,InChI=1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17),InChI=1S/C13H12O6/c1-6-7-3-4-9(14)11(16)12(7)19-13(17)8(6)5-10(15)18-2/h3-4,14,16H,5H2,1-2H3,InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3,InChI=1S/C13H12O6/c1-6-8(5-11(16)18-2)13(17)19-10-4-7(14)3-9(15)12(6)10/h3-4,14-15H,5H2,1-2H3,InChI=1S/C13H12O6/c1-16-8-5-4-7(6-14)9-10(8)19-13(15)12(18-3)11(9)17-2/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-5-9(14)6-3-7-12(19-4-18-7)13(17-2)8(6)11(16)10(5)15/h3,5,10,15H,4H2,1-2H3,InChI=1S/C13H12O6/c1-4-8-6-2-5(14)3-7(15)9(6)13(18)19-12(8)11(17)10(4)16/h2-4,10-11,14-17H,1H3,InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3,InChI=1S/C13H12O6/c1-5-2-10-11(13(17)18-5)12(16)6-3-7(14)8(15)4-9(6)19-10/h3-5,13-15,17H,2H2,1H3,InChI=1S/C13H12O6/c1-13(17)4-11-7(5-18-13)12(16)6-2-8(14)9(15)3-10(6)19-11/h2-3,14-15,17H,4-5H2,1H3,InChI=1S/C13H12O6/c1-17-6-2-7-9(8(14)3-6)11(16)13-5-18-4-12(13,19-13)10(7)15/h2-3,10,14-15H,4-5H2,1H3,InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,14,16-17H,3H2,1-2H3,InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,15-16,18H,3H2,1-2H3,InChI=1S/C13H12O6/c1-19-10-3-9(16)11-7(12(10)17)2-6(4-14)8(5-15)13(11)18/h2-3,14-15,18H,4-5H2,1H3,InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2,InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3,InChI=1S/C13H12O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h3-4,6-7,14-17H,1-2H2,InChI=1S/C13H12O6/c1-5-10(15)8-6(14)4-7(18-2)13(19-3)9(8)12(17)11(5)16/h4,14,16H,1-3H3,InChI=1S/C14H16OS2/c1-11-4-6-12(7-5-11)13(15)10-14-16-8-2-3-9-17-14/h4-7,10H,2-3,8-9H2,1H3
264.05849888,264.060702736,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.064257132
CNP0069545,CNP0204715,CNP0131687,CNP0310469,CNP0322778,CNP0074438,CNP0074438,CNP0107139,CNP0054304,CNP0338211,CNP0147486,CNP0072955,CNP0131182,CNP0330439,CNP0325778,CNP0196025,CNP0326284,CNP0393333,CNP0393366,CNP0393455,CNP0200480,CNP0346450,CNP0429304,CNP0349058,CNP0404108,CNP0336385,CNP0215829,CNP0116204,CNP0302835,CNP0355090,CNP0411897,CNP0357553,CNP0120629,CNP0235436,CNP0107420
C9H10F6O2,C9H8N6O4,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C14H16OS2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC1CCCC1)C(C(F)(F)F)C(F)(F)F,O=C(O)C(=N)C=C1N=C2N=C(N)NC(=O)C2NC1=O,O=C1OC2=CC(OC)=C(OC(=O)C)C(OC)=C2C=C1,O=C1OC2=CC(OC(=O)C)=C(OC)C(OC)=C2C=C1,O=C1C=C(O)C(=O)C=2C(OC)=C(OC)C=C(OC)C12,O=C1OC(C(O)=C1O)C2OC(OC2)C=3C=CC=CC3,O=C1OC(C(O)=C1O)C2OC(OC2)C=3C=CC=CC3,O=C1OC(=C(C=2C=C(O)C=C(O)C12)COC(=O)C)C,O=C1OC(C(=O)OC)(C(=O)OC)CC=2C=CC=CC12,O=C1OC(=CC=2C=C(OC)C=C(O)C12)C(C(=O)O)C,O=C(O)CCC1=CC=2C=C(OC(=O)C2C(O)=C1O)C,O=C1OC(=CC=2C1=C(O)C(=C(O)C2C)C)C(=O)OC,O=C1C(OC)=C(C(=O)C2=CC(OC)=C(O)C(O)=C12)C,O=C1OC(=CC(O)=C1CC=2C(=O)C=C(OC2O)C)C,O=C1C(O)=C(OC)C(=O)C2=C(O)C=C(C(OC)=C12)C,O=C1C2=C(O)C=C(C(O)=C2C(=O)C1(O)CC(=O)C)C,O=C(O)C=CC1=CC=C(OC(=O)C)C(OC(=O)C)=C1,O=C1OC=2C(O)=C(O)C=CC2C(=C1CC(=O)OC)C,O=C1OC=2C=C(O)C(O)=CC2C(=C1CC(=O)OC)C,O=C1OC=2C=C(O)C=C(O)C2C(=C1CC(=O)OC)C,O=CC=1C=CC(OC)=C2OC(=O)C(OC)=C(OC)C21,O=C1C2=CC=3OCOC3C(OC)=C2C(=O)C(O)C1C,O=C1OC2=C(C=3C=C(O)C=C(O)C13)C(C)C(O)C2O,O=C1OC(=CC(O)=C1CC=2C(=O)OC(=CC2O)C)C,O=C1C2=CC(O)=C(O)C=C2OC3=C1C(O)OC(C)C3,O=C1C2=CC(O)=C(O)C=C2OC3=C1COC(O)(C)C3,O=C1C2=C(O)C=C(OC)C=C2C(O)C34OC14COC3,O=C1C(O)=C(C(=O)C2=C(O)C=C(OC)C(O)=C12)CC,O=C1C=C(OC)C(=O)C2=C(O)C(O)=C(C(O)=C12)CC,O=C1C=C(OC)C(=O)C=2C=C(C(=C(O)C12)CO)CO,O=C1C=2C(O)=CC(O)=CC2OC=C1C3OCCC3O,O=C1OC2(C)CC(=O)OC2C3=CC(OC)=CC(O)=C13,O=C1C=2C(O)=CC(O)=CC2OC3=C1C(O)CCC3O,O=C1C(O)=C(C(=O)C2=C(O)C=C(OC)C(OC)=C12)C,O=C(C=C1SCCCCS1)C2=CC=C(C=C2)C
513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513
1.0,0.006451952016984326,0.006274256503614839,0.006280101908902368,0.006003251801433455,0.005987959342918406,0.005987959342918406,0.005968915971776251,0.005902628052736814,0.005863332120862113,0.005845957395861986,0.0057593630789889326,0.005773054928908654,0.005737346558869482,0.0057300650843068925,0.005712699170251118,0.005687074188639198,0.005715242944331285,0.005713018532608287,0.005713980641019252,0.005693426489125276,0.005684645477188885,0.005661772159386148,0.005626777734066499,0.005638796206158619,0.005633456646896504,0.005608398772679251,0.005592866221672704,0.005562611809039748,0.005556389940946606,0.005461526637722539,0.005471836029419875,0.005456582430651224,0.0054202153907550185,0.004758337407134897
1.0,0.7095192477118194,0.6364643532799722,0.5502961213642,0.3466154407746677,0.346347993090786,0.2062910996412975,0.1934739848126988,0.1839415236657413,0.17640545728693,0.17640545728693,0.1601846039289181,0.1297505382718863,0.0619979522839791
InChI=1S/C10H19NO4/c1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6/h2,6-15H,1,3-5H2,InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1,InChI=1S/C11H15N5/c1-2-4-8-15(7-3-1)10-5-6-11-12-13-14-16(11)9-10/h5-6,9H,1-4,7-8H2,InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1,InChI=1S/C10H19NO4/c1-6-10(11-7(2)12)8(13-3)5-9(14-4)15-6/h6,8-10H,5H2,1-4H3,(H,11,12),InChI=1S/C10H19NO4/c1-9(12)11-3-4-14-8-10(7-11)15-6-5-13-2/h10H,3-8H2,1-2H3,InChI=1S/C10H19NO4/c1-5(2)7(12)10(14)15-8(6(3)4)9(11)13/h5-8,12H,1-4H3,(H2,11,13),InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13),InChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15),InChI=1S/C10H19NO4/c1-5-14-9(12)7(3)11-8(4)10(13)15-6-2/h7-8,11H,5-6H2,1-4H3,InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
217.131408088,217.13353958409,217.13274548,217.13353958409,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088
CNP0131976,CNP0080055,CNP0294600,CNP0180007,CNP0256206,CNP0015334,CNP0073685,CNP0355312,CNP0061729,CNP0051590,CNP0144154,CNP0147044,CNP0017592,CNP0082874
C10H19NO4,C13H17N2O+,C11H15N5,C13H17N2O+,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OCC1NC(CCC=C)C(O)C(O)C1O,O(C1=CC(=CC=2C1=CN3[N+]2CCCC3)C)C,N=1N=C2C=CC(=CN2N1)N3CCCCCC3,O1C=2C=CC=CC2CC1(C=3NCC[NH+]3)CC,O=C(NC1C(OC(OC)CC1OC)C)C,O=C(N1CCOCC(OCCOC)C1)C,O=C(OC(C(=O)N)C(C)C)C(O)C(C)C,O=C(NCCCCCOC(=O)C(O)C)C,O=C(OC(C)(C)C)NCC(C(=O)O)CC,O=C(OC(C)(C)C)NC(C(=O)O)C(C)C,O=C(OC(C)(C)C)NC(C(=O)O)CCC,O=C(O)C(NC(=O)C(O)C(C)C)C(C)C,O=C(OCC)C(NC(C(=O)OCC)C)C,O=C([O-])CC(OC(=O)CC)C[N+](C)(C)C
374,374,374,374,374,374,374,374,374,374,374,374,374,374
1.0,0.0064058823059644065,0.006084733667315196,0.005759785808425444,0.004964241682685779,0.004846687322002002,0.0042834388466447245,0.0043999264773930515,0.004277294354339745,0.004275540821553827,0.004313038541634362,0.004736599540670714,0.003956322576981406,0.003693773215675467
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292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.20597625209,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756,292.203844756
CNP0330036,CNP0144924,CNP0395393,CNP0272899,CNP0175607,CNP0400127,CNP0183243,CNP0139812,CNP0339923,CNP0166484,CNP0433566,CNP0111709,CNP0391849,CNP0109213,CNP0146603,CNP0399688,CNP0237595,CNP0290622,CNP0292630,CNP0428890,CNP0154827,CNP0114705,CNP0188710,CNP0181098,CNP0310170,CNP0290595,CNP0126237,CNP0306523,CNP0369113,CNP0194072,CNP0262175,CNP0087280,CNP0308375,CNP0299505,CNP0186867,CNP0308639,CNP0423484,CNP0192657,CNP0323475,CNP0347316,CNP0257423,CNP0251224,CNP0262629,CNP0360333,CNP0252985,CNP0180850,CNP0140337,CNP0275711,CNP0105269,CNP0247766,CNP0256961,CNP0304838,CNP0181540,CNP0147523,CNP0086900,CNP0063054,CNP0031264,CNP0311059,CNP0435833,CNP0144600,CNP0275058,CNP0176789,CNP0361796,CNP0210689,CNP0143283,CNP0416064,CNP0081386,CNP0215738,CNP0113746,CNP0093144,CNP0273245,CNP0333234,CNP0236500,CNP0254829,CNP0215030,CNP0403648,CNP0204929,CNP0199704,CNP0338835,CNP0086877,CNP0308382,CNP0029636,CNP0222355,CNP0385342,CNP0433373,CNP0184938
C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C21H26N+,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3
nan,Pyrans,nan,nan,nan,Fatty Acyls,Fatty Acyls,Fatty Acyls,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Oxanes,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Prenol lipids,nan,nan,Fatty Acyls,nan,Fatty Acyls,nan,nan,nan
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CNP0415930,CNP0228945,CNP0254869,CNP0284656,CNP0214546,CNP0164636,CNP0201937,CNP0297230,CNP0121137,CNP0147261,CNP0136063,CNP0433949,CNP0087376,CNP0126074,CNP0081641,CNP0299819,CNP0371578,CNP0121028,CNP0235755,CNP0333541,CNP0275972,CNP0305044,CNP0072014,CNP0244491,CNP0290503,CNP0293564,CNP0199008,CNP0261109,CNP0053932,CNP0179416,CNP0197032,CNP0372367,CNP0423807,CNP0428733,CNP0428961,CNP0433737,CNP0084953,CNP0129495,CNP0182809,CNP0186441,CNP0192749,CNP0234143,CNP0247023,CNP0149502,CNP0266951,CNP0231851,CNP0323391,CNP0307846,CNP0081213,CNP0256388,CNP0198017,CNP0144469,CNP0211093,CNP0386724,CNP0426090,CNP0222610,CNP0183394,CNP0214249,CNP0287815,CNP0243521,CNP0213443,CNP0139288,CNP0137910,CNP0346606,CNP0251570,CNP0304800,CNP0204739,CNP0092342,CNP0416849,CNP0220717,CNP0252024,CNP0338839,CNP0371682,CNP0347650,CNP0089288,CNP0104006,CNP0093163,CNP0156398
C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C17H30N2S
nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan
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1.0,0.0037084259400495365,0.0037084259400495365,0.0037084259400495365,0.0035343182521415215,0.0041844302590189585,0.004042802101229565,0.004468166263970978,0.004254073517185039,0.003425587090574322,0.003441409949605428,0.00425537492781243,0.004035106609869891,0.0032510081553296455,0.003768837762774589,0.003741829780385748,0.0038045832947798098,0.004077856513936193,0.003927032055189991,0.0037146646850362746,0.0035210711129541705,0.0038949418387218457,0.003479796662847658,0.003530897959796348,0.0035088197072810586,0.0027538952961099258,0.0035030425814421466,0.0030795377901224317,0.003604514183956422,0.0034051751098808417,0.003842181427079475,0.002640814036042318,0.002912253934661354,0.002640814036042318,0.0029086429140291457,0.002667074056705205,0.003414007196307265,0.003774847011533718,0.003587637056434969,0.0033470431227711215,0.0035750618854923887,0.0036928272472959364,0.0033729881190577796,0.003441899074554332,0.0025223391645299207,0.003205922715838979,0.0028442246815374985,0.0027500220931698204,0.003472552562491531,0.0027676440385750447,0.002663327299476124,0.003125356686474338,0.0035078479888762805,0.0032716936889437397,0.0030940863915979912,0.002822713861185215,0.0031427797560122195,0.00309792677339924,0.0033499735939928527,0.002696160559098307,0.0028895620562842898,0.0031491166023780693,0.002534931425384673,0.0025089736045216748,0.002737732527990041,0.003063474461687246,0.002235989865909778,0.0022035746154851466,0.0021999509840472907,0.0024048710608008906,0.0022317137165106518,0.0023118284057069716,0.0021941699533645866,0.0021554943126513206,0.002106731244789408,0.002297942421828307,0.0020996984367885794,0.0017260151202145285
1.0,0.9991242364316612,0.9817524873308352,0.9808767237624963,0.949406008608248,0.9146267371680038,0.8205617873662786,0.6694434134174782,0.6694434134174782,0.6344189619584258,0.6344189619584258,0.6344189619584258,0.6344189619584258,0.6344189619584258,0.6344189619584258,0.6344189619584258,0.629973030229607,0.5447098853954553,0.5447098853954553,0.52290173563511,0.52290173563511,0.5143274672249578,0.5143274672249578,0.5120120314614587,0.5120120314614587,0.337053409011526,0.337053409011526,0.3337555655207741,0.3305565865825218,0.3296808230141831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21),InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23),InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3,InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C17H26N2O3S/c1-3-5-11-18(12-6-4-2)13-14-19-17(20)15-9-7-8-10-16(15)23(19,21)22/h7-10H,3-6,11-14H2,1-2H3,InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)/p+1,InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3,InChI=1S/C17H26N2O3S/c1-3-13-12-19-9-8-14(13)10-15(19)11-18-23(20,21)17-6-4-16(22-2)5-7-17/h4-7,13-15,18H,3,8-12H2,1-2H3,InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1,InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3,InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21),InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23),InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3,InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21),InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3,InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1,InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3,InChI=1S/C17H26N2O3S/c1-17(21)7-8-19(10-12-5-6-12)15(13-4-3-9-23-13)16(17)18-14(20)11-22-2/h3-4,9,12,15-16,21H,5-8,10-11H2,1-2H3,(H,18,20),InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3,InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3,InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3,InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24),InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3,InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3,InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1,InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3,InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21),InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23),InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3,InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24),InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3,InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24),InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3,InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23),InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25)
338.17507004809,338.17507004809,338.17507004809,338.17507004809,338.174275944,338.174275944,338.174275944,338.17507004809,338.17507004809,338.172938552,338.172938552,338.172938552,338.172938552,338.17293855199995,338.172938552,338.166413692,338.172938552,338.16854518809,338.16891579199995,338.166413692,338.17214444791,338.17293855199995,338.17293855199995,338.174275944,338.172938552,338.174275944,338.174275944,338.174275944,338.174275944,338.17507004809,338.174275944,338.174275944,338.174275944,338.166413692,338.172938552,338.174275944,338.172938552,338.17293855199995,338.17293855199995,338.172938552,338.172938552,338.172938552,338.174275944,338.17507004809,338.174275944,338.16641369200005,338.172938552,338.172938552,338.17293855199995,338.172938552,338.174275944,338.172938552,338.174275944,338.174275944
CNP0229600,CNP0221062,CNP0023257,CNP0117842,CNP0049719,CNP0010641,CNP0383952,CNP0043896,CNP0206750,CNP0072426,CNP0113053,CNP0185794,CNP0227901,CNP0239035,CNP0331517,CNP0369889,CNP0193938,CNP0147764,CNP0304396,CNP0011364,CNP0289028,CNP0104108,CNP0208557,CNP0106365,CNP0301720,CNP0124435,CNP0359844,CNP0105628,CNP0397987,CNP0033921,CNP0014274,CNP0014349,CNP0014389,CNP0016135,CNP0086838,CNP0113911,CNP0116246,CNP0140811,CNP0162304,CNP0180779,CNP0184373,CNP0206194,CNP0229588,CNP0237670,CNP0239514,CNP0282329,CNP0297408,CNP0304721,CNP0330099,CNP0331098,CNP0375936,CNP0384882,CNP0396406,CNP0410038
C21H24NO3+,C21H24NO3+,C21H24NO3+,C21H24NO3+,C19H22N4O2,C19H22N4O2,C19H22N4O2,C21H24NO3+,C21H24NO3+,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C17H26N2O3S,C18H26O6,C20H24N3S+,C13H26N2O8,C17H26N2O3S,C16H24N3O5-,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C21H24NO3+,C19H22N4O2,C19H22N4O2,C19H22N4O2,C17H26N2O3S,C18H26O6,C19H22N4O2,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H24NO3+,C19H22N4O2,C17H26N2O3S,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Benzothiazoles,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan
O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC=3C=CC=CC3C,O=C1OC2=C(C=CC(O)=C2C[NH+](CC)CC)C(=C1C=3C=CC=CC3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](C)CCCC)=CC=3C=CC=CC3,O=C1OC2=C(C=CC(O)=C2C[NH+](C)CCCC)C(=C1)C=3C=CC=CC3,N=1N=C(OC1C=2OC=CC2)C3CN(CC4=CC=C(C=C4)N(C)C)CC3,N=1N=C(OC1C=2C=CC(=CC2)N(C)C)C3CN(CC=4OC=CC4)CC3,O=C1C=CC=C2N1CC3CN(C(=O)C4=NNC5=C4CCCC5)CC2C3,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=C(C=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=CC(=C3)C,O=C(O)C(=CCC1(O)C(O)C(=O)C=C(C=CCCCCC)C1O)C,O=C(OCC1C(=O)C(OC(=O)C)C(O)CC1C=CC=CCCC)C,O=C(OCC1=CC=C(C(O)=C1)C(O)(C)COC(=O)C(C)C)C(C)C,O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC,O=C1OC2C(=C1)C=C(CCCCCCC)C(O)(C(=O)OC)C2(O)C,O=C(OCC(O)(C1=CC=C(C=C1O)C)COC(=O)C(C)C)C(C)C,O=C1C=2C=CC=CC2S(=O)(=O)N1CCN(CCCC)CCCC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC(O)CC,S=C(NC=1C=CC=CC1)N2C3=CC=C(C=C3C4C[NH+](C)CCC24)C,OCC1OC(OC2C(O)C(N)CC(NC)C2O)C(O)C(O)C1O,O=S(=O)(NCC1N2CCC(C1)C(C2)CC)C3=CC=C(OC)C=C3,O=C([O-])CCC(=O)NC1CCN2C(=O)C(NC(=O)C2C1)CC(C)C,O=C1OC(C)CCCC(O)CCCC(O)CC=2C=C(O)C=C(O)C12,O=C(OC1(C)CC2OC(=O)C3(C)CCCC(C)(C1CC(=O)O)C23)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3=NNC4=C3CCCC4,O=C1OC(C(=C1C(O)(C)C(O)(C=2C(=O)OC(C2C)(C)C)C)C)(C)C,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=NC(OC)=CC=C4)C3,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=CN=C(OC)C=C4)C3,O=C1N(C=2C=CC=CC2OC3CN(CC4=NC=CN4)C1C3)CC5CC5,O=C1C(=O)C(=C1NCCC2=CNC=3C=CC=CC32)N4CCN(C)CC4,O=C1OC2=C(C=C(C(O)=C2C)C[NH+](C)CC=3C=CC=CC3)C(=C1C)C,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,N=1C=C(C=CC1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,O=C(NC1C(C=2SC=CC2)N(CCC1(O)C)CC3CC3)COC,O=C(OC1CC(=CCCC2(OC2C3OC(=O)C(COC)C13)C)C)C,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,O=C(OC1CC(O)(C)C2CC3C(OC(=O)C3COC)CC(=C)C12)C,O=C(OC)C(=C)C1C(O)C2C(=CCC(O)C2(C)CC1OC(=O)C)C,O=C(O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCCO,O=C(OC1C(O)C2OC3(C=C(C)CCC3(CO)C1(C)C42OC4)C)C,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCC(O)C,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,O=C(C1=CC=C2OCCOC2=C1)CC[NH+]3CCC(C=4C=CC=CC4)C3,N=1C=CC=C(C1CNCC2N3C(=NC=4C=C(OC)C=CC43)COC2)C,O=C(OC)C(NC(=O)NC(C)CCC=1C=CC=CC1)CCSC,O=C1C(=C(OC(=C1C)C(C(=O)C(C)C(O)C(C(=O)O)C)C)CC)C,O=C1OC(=CC(O)=C1)CC(O)CC(O)C=CC(C)C(O)C(=CC)C,O=C(O)CCC1(C(=O)CCC2C(C(=O)CCC21C)(C)CC(=O)O)C,O=C(OCC12CCC(=CC2(OC3C(O)C(O)C1(C)C43OC4)C)C)C,O=C(NCCCN1CCOCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C,OCCNC=1N=C(N=C2C=CC=CC21)NCCC3=CC=C(OC)C=C3,O=C(NC(CO)CC=1C=CC=CC1)CCCC2=NN=C3C=CC=CN32
830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830
1.0,0.011757908473452944,0.011707470972960276,0.011658817024140917,0.011462499503308812,0.011261422875982424,0.010703640727121494,0.009782507002001218,0.009788196467793683,0.011491803481737709,0.011616236978136346,0.009644551275426929,0.012833054441528538,0.012901427180159483,0.00968039678432664,0.00952950738363933,0.009732246237998841,0.008993152571682001,0.009177790176957783,0.008867777754926599,0.008955007917527374,0.008963513953120473,0.009888986156534106,0.008801024111144595,0.011887649806934759,0.007705915725822458,0.007694634299596067,0.007732542104351231,0.007656837136496307,0.007645427306751555,0.005664435045882302,0.0056670905240706095,0.005661866965025263,0.005702051858309006,0.008142107747736224,0.005668420332275681,0.007676920193423465,0.008989175877020483,0.006986379704586335,0.005887864403408013,0.007770688878939535,0.005887864403408013,0.005665774406271886,0.005685988722555169,0.00568271936850739,0.005766790898540651,0.005819338683126695,0.005854842831980474,0.006173058516651868,0.007751367248513924,0.005679945020894356,0.006485499016050512,0.005643782023972672,0.00567938732200325
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CNP0430546,CNP0302913,CNP0165540,CNP0179404,CNP0133045,CNP0243933,CNP0071513,CNP0374453,CNP0322875,CNP0300473,CNP0129166,CNP0280322,CNP0234259,CNP0233262,CNP0215304,CNP0173993,CNP0318017,CNP0421975,CNP0370935,CNP0329632,CNP0254198,CNP0057947,CNP0241643,CNP0353320,CNP0419863,CNP0154690,CNP0071562,CNP0240022,CNP0123554,CNP0316052,CNP0206855,CNP0285109,CNP0291796,CNP0214646,CNP0225370,CNP0283052,CNP0100643,CNP0144275,CNP0194847,CNP0260557,CNP0052664,CNP0067716,CNP0171488,CNP0359142,CNP0334249,CNP0037282,CNP0079620,CNP0271213,CNP0043138,CNP0093951,CNP0194650,CNP0268605,CNP0286680,CNP0149547,CNP0188851,CNP0117926,CNP0251007,CNP0149671,CNP0426065,CNP0294740,CNP0185417,CNP0281661,CNP0322225,CNP0257420,CNP0344695,CNP0230529,CNP0267167,CNP0354894,CNP0149459
C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C20H26N3O3+,C20H26N3O3+,C22H28O4,C22H28O4,C22H28O4,C20H26N3O3+,C22H28O4,C22H28O4,C18H24N6O2,C18H24N6O2,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C17H28N2O6,C17H28N2O6,C23H24N4,C17H28N2O6,C22H28O4,C22H28O4,C18H32N2OS2,C22H28O4,C22H28O4,C22H28O4,C18H32N2OS2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Flavonoids,nan,nan,nan,Stilbenes,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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C20H34O4,C20H34O4,C20H34O4,C20H34O4,C18H33F3O2,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C18H32N3O3+,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4,C20H34O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan
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1.0,0.0016305613666016613,0.0015875115399226819,0.0015767769416693094,0.0015789947216902458,0.001610479769895423,0.0016142344947806617,0.001552063900852045,0.0015117610080611452,0.0015146865163985354,0.0015158054035095023,0.001498403359534875,0.0015344332711193275,0.00148594787518714,0.0014816264185266667,0.0014343394186826168,0.0014616955814546863,0.001454530896669219,0.0014341349214076228,0.0014144009873022217,0.0014071959369036024,0.0014279220462084224,0.0013895554236213496,0.001394768741521864,0.0013669503681269755,0.0013602743908435885,0.001352575735666963,0.0013578460847211075,0.001328334479637274,0.0013357716848386607,0.0012883731451411053,0.0013207006794789427,0.0012750590264195808,0.0012941320915194074,0.0013057237827322433,0.0013056466463912005,0.0013139316421486168,0.0012615901230060042,0.0012988603543038673,0.001289609804484188,0.0013028555209047311,0.0012468824287910699,0.0012552117995347466,0.0012387651766076885,0.0012387651766076885,0.0012696019547809095,0.0012335137199825299,0.001257101045113497,0.0012171995473816948,0.0012056662757533741,0.0011901618517788828,0.0011898351124193759,0.0012127407580680692,0.0012082002791842588,0.001192113832695247,0.0011878529722568094,0.0012202727417398895,0.001171045271810922,0.0012108224633392835,0.0012042552141052444,0.001176768179752992,0.001174703003746904,0.001161864249351462,0.0011515857785971667,0.0012002576529311297,0.0012120261068075296,0.0011767895301823214,0.0011965375826355352,0.001139107862747618,0.001139107862747618,0.0011237605497680914,0.001136559198154926,0.001120073153968388,0.0011572959716199512,0.0011512216050153375,0.0011244323812061136,0.001101987678424198,0.0010975649473031282,0.0011302621406823628,0.0011302621406823628,0.0011209181319303907,0.0011044645866227793,0.0011067416134552532,0.0011194178576658083,0.001134065776202646,0.0011125441856055108,0.0010919538482927495,0.001074777667965176,0.0010868498303985914,0.0010656546592168676,0.0011319316632383435,0.0010976361143710653,0.0011220300804912927,0.0010843031341287352,0.0010841549332778542,0.001097984907372994,0.0010759527519964508,0.0010479628313333608,0.0010258630868240442,0.0010333986759814325,0.0010304066303405991,0.0010117337136074074,0.0009922425507375055,0.0009917770474038253,0.0009899740875236145,0.0009910779440676983,0.0009819706839110066,0.0009827895417606472,0.000965000180934508,0.0009802902778055804,0.000975884798431723,0.0009548284931162974,0.0009511848750493283,0.000963253142188465,0.0009623838732371737,0.0009160228786007118,0.000917038978894396,0.000919896180711781,0.0008913417664106678,0.0009118547088697375,0.0009108125573498495,0.0008977696930385072,0.0008967010271531942,0.0008944839820066652,0.0009289091398901974,0.0008924641966234502,0.0008698344602675802,0.0008708103537307231,0.0008644814483184817,0.0008757390319626831,0.0008633663791611343,0.0008702757729378416,0.0008928562832986693,0.0008856679773416048,0.0008626955182774285,0.0008621608279800676,0.0008558147812241228,0.0008831024449927683,0.000899615515234212,0.0008629499599735334,0.0008737062807060412,0.0008845836781568449,0.0008957945614188754,0.0008575696325656782,0.0008422225013477513,0.0008248718923984237,0.0008346739099817109,0.0008202654761740641,0.0008415843776175615,0.0008436401640901784,0.0008715867728946229,0.0008313445183453351,0.0008206258383664851,0.000820980065549069,0.0008218670479374555,0.0008031043455858355,0.0008248750469656738,0.0008031248579924533,0.0008031248579924533,0.0008033375032045,0.0008354379950412703,0.0008137446470591876,0.0008061347765157959,0.0007924947656203285,0.0007919203471690345,0.0007928336805753067,0.0007923414175227199,0.0008371721624651809,0.000792049863023101,0.0007922416954243479,0.000835275111925628,0.0007821730185465331,0.0007967590628266299,0.0007890189462715013,0.0007209006761841224,0.0007192200487546487
1.0
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CCMSLIB00003135032
Benzene and substituted derivatives
CCOC(=O)C1=CC=CC=C1C(=O)OCC
629
1.0
1.0,1.0
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
,
CCMSLIB00003138626,CCMSLIB00003138626
,
Benzene and substituted derivatives,Benzene and substituted derivatives
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
1353,1353
1.0,1.0
1.0
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CCMSLIB00003135405
Benzene and substituted derivatives
CCOC(=O)C1=CC=CC=C1C(=O)OCC
636
1.0
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294.146723804,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.146723804,294.146723804,294.146723804,294.146723804,294.146723804,294.14672380400003,294.14672380400003,294.144038436,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14483254009,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.144279192,294.14672380400003,294.14672380400003,294.14672380400003,294.146723804,294.146723804,294.14995245991,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14885530009,294.146723804,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.148061196,294.14672380400003,294.146723804,294.14672380400003,294.148061196,294.14672380400003,294.144038436,294.14672380400003,294.146723804,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14885530009,294.14885530009,294.146723804,294.146723804,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14995245991,294.148061196,294.146723804,294.14672380400003,294.146723804,294.144038436,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.148061196,294.14672380400003,294.14672380400003,294.148061196,294.148061196,294.148061196,294.146723804,294.14672380400003,294.14672380400003
CNP0081922,CNP0325495,CNP0307523,CNP0304616,CNP0137791,CNP0177602,CNP0187963,CNP0188450,CNP0257975,CNP0280917,CNP0292395,CNP0306464,CNP0152354,CNP0313958,CNP0078023,CNP0104614,CNP0357057,CNP0079688,CNP0131672,CNP0313383,CNP0103776,CNP0218362,CNP0122197,CNP0228005,CNP0311739,CNP0351291,CNP0177469,CNP0155963,CNP0333545,CNP0075050,CNP0113863,CNP0421603,CNP0067700,CNP0426075,CNP0214452,CNP0136718,CNP0148013,CNP0203322,CNP0116724,CNP0408945,CNP0276040,CNP0103300,CNP0408300,CNP0318967,CNP0429592,CNP0258249,CNP0074082,CNP0198154,CNP0272374,CNP0294277,CNP0162107,CNP0321148,CNP0157421,CNP0158031,CNP0156344,CNP0357950,CNP0121761,CNP0135606,CNP0212974,CNP0297494,CNP0369371,CNP0372189,CNP0277663,CNP0046040,CNP0328304,CNP0245868,CNP0184183,CNP0367438,CNP0136113,CNP0110622,CNP0274296,CNP0197426,CNP0432946,CNP0138737,CNP0169189,CNP0172708,CNP0319799,CNP0181461,CNP0114378,CNP0272398,CNP0423225,CNP0280823,CNP0194187,CNP0111576,CNP0398479,CNP0422806,CNP0215743,CNP0179836,CNP0299797
C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C14H20N3O4+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C14H21F3O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2-,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2+,C19H20NO2+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2-,C17H18N4O,C16H22O5,C16H22O5,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C16H22O5,C17H18N4O,C17H18N4O,C17H18N4O,C16H22O5,C16H22O5,C16H22O5
nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxepanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan
O=C(O)C=1C=CC=CC1C(=O)OCC(CC)CCC(O)C,O=C(O)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCC,O=C1OC(C2=C(O)C(O)=C(O)C=C2C1)CCCCCCC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC,O=C1OC(C=2C(O)=CC(O)=CC2C1)CCCCC(O)CC,O=C1OC(C)CCC(O)CCCCC=2C=C(O)C=C(O)C12,O=C1OC(C=2C(O)=CC(O)=CC2C1)CCCCCC(O)C,O=C1OC(C)CC(O)CCCCCC=2C=C(O)C=C(O)C12,O=C1OC(C)C(O)CCCCCCC=2C=C(O)C=C(O)C12,O=C1OC(C)CCCC(O)CCCC=2C=C(O)C=C(O)C12,O=C1OC(C)CCCCCC(O)C=2C(O)=CC(O)=CC2C1,O=C(OC)C=1C=C(O)C=C(O)C1C(=O)CCCCCCC,O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)CCCNC(=N)N,O=C(O)C1=CCC2C(=CC(O)C(CC12)C(C)C)C(=O)OC,O=C1OC2C=C(C)CCC(OC)C(C(=O)C(O)C2C1=C)C,O=C1OC(CC2=C1C(O)=C(C(O)=C2C)C)CCC(O)CC,O=C1OC(CC2=C1C(O)=C(C(O)=C2C)C)CCCC(O)C,O=C1OC(CC=2C=C(OC)C=C(OC)C12)CC(O)CCC,O=C(OC)C1=CC(O)=C(C=C1O)C(C)CC(=O)CC(C)C,O=C1C2=COC(=C2C(OC)(C)C3CC(C)(C)C(O)C13)CO,O=C1C(=CC23OCOC3(OC(C2)C(OC)(C)C)C1)CC=C,O=C(N)NC1C2=C(OC)C=3OCOC3C=C2CC[N+]1(C)C,O=C1OC2(O)C(C(=O)CC(C)CC(OC)C=C(C)C2)=C1C,O=C(OCC=CC1=CC(OC)=C(O)C(OC)=C1)CC(C)C,O=CC=1C(=O)OC(=CC1OC)C(=O)CCCCCCCC,O=C(C=1C=C(C=2OC(O)(CC(O)C)C(C)CC2C1O)C)C,O=C(C(C(=O)CC(F)(F)F)=C(O)CCCCCCC)C,O=C1C2=C(OC(C)(C)C1)C3=CC(OC3C(O)C2)C(O)(C)C,O=C(C1=C(O)C=C(OCC=C(C)CO)C=C1O)C(C)CC,O=C(OC=CC1=CC(OC)=C(OC)C(OC)=C1)CC(C)C,O=C1OC2(OC)C(=C1C)C(O)C3(C)C(C)CCC4OC43C2,O=C1C=2C=C(C=C(C2CC(C1O)C(O)(C)C)CO)COC,O=C([O-])C1=CC=C(N=CC2=CC=C(C=C2)CCCCC)C=C1,O=C1OC2CC3(OC3CCC(=CC4OC(OC)C1C42)C)C,O=C1OC(C=CC=CCC)(C(OC)=C1C(=O)CC(O)C)C,O=C(C1=C(OC)OC(C=CC=CCC)(C1=O)C)CC(O)C,O=C1OC2CC(C)C3CCC(O)C3C(OC(=O)C)C2C1=C,O=C(C1=CC(OC)=C(OCC=C(C)C)C(OC)=C1O)CC,O=C(OC1=C(OC)C=C(C=CCO)C=C1OC)CC(C)C,O=C(OC1=C(OC)C=C(C=CCO)C=C1OC)C(C)CC,O=C1C2CC(O)C3OC3(CC=C(C)C)C2OC1(O)C(=C)C,O=C1OC2CC(C)C3C(OC)CC(=O)C3(C)C(O)C2C1=C,O=C(C1=CC=C(OC)C=C1)C[N+]2=C(C=3C=CC=CC3CC2)C,O=C1OC2C(CCC(C)C3(O)C=CC(=O)C23C)C1COC,O=C1C2=C(OC3(C)CCC(C(=O)C)C3C2)C(O)CC1OC,O=C1C(=C(OC(C(=CC(=C)C(OO)CC)C)=C1C)OC)C,O=C(C=C(O)C(C)CC1=C(OC)C(=C(O)C=C1CO)C)C,O=C(C=C(O)C)C(C)CC1=C(OC)C(=C(O)C=C1CO)C,OC(C1=C(OC)C(OC)=C(OC)C=2C=CC(OC21)(C)C)C,N1=CC=CC=2N=C3N(C12)C(COC3)CNCC=4C=CC=CC4,O=C1C(=C(C(=O)C(=C1C)CCC(O)(C)CCC(=O)O)C)C,O=C1C=2C(=CC=C(C2CC(C1O)C(O)(C)C)CO)COC,O=C1OC2CC(C)C3CCC(OC(=O)C)C3C(O)C2C1=C,O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4N=CNC4C)C,O=C(OC)C1=CCCC(CO)CC2OC(=O)C(=C)C2CC1,OCC(O)CN1C=NC(N)=C2N=C(N=C21)N3CCOCC3,O=C1OC2CC(C)C3C4OC4C(O)C3(C)C(O)(C)C2C1=C,O=C(O)C1(C)CCCC2(C)C1C=CC3(OC(=O)CC32)CO,O=C(OC)C1(C)CC2CC3(O)C(=O)C(O)=C(C)C3(C)C2C1,O=C(O)C1(C)CCCC2(C)C1CC=C3COC(=O)CC32O,O=C(OC)C=C(C=CC1(O)C2(OCC1(C)CC(=O)C2)C)C,O=C(O)C1(C)CCCC2(C)C1C=CC3(O)COC(=O)CC32,O1C=2C=C3C4=C(C2OC1)C5=CC=CC=C5CC4[N+](C)(C)CC3,O1C=2C=C(C=3C=CC=4C=CC=CC4C3C2OC1)CC[NH+](C)C,O=C(OC)C(=C)C1CCC2(C(=O)C=CC(O)(C)C2C1O)C,O=C1OC2(OC)C(=C1C)C3C(C(=O)C)CCC3C(O)(C)C2,O=C(O)OC1C(=O)CCC23OC3CCC(C)C2(C=C1C)C,O=C1OCC23C1=CCCC2C(C)(CC(=O)O)C(C)C(O)C3,O=C(OC1C(O)CC2=CC(O)=C(C(=O)C)CC2(C)C1C)C,O=C(OC)C1=CCC2C(OC(=O)C2C)CC3(OC3CC1)C,O=C([O-])CC1=CC=C2C(=C1)C=3C=CC=CC3N2CCC(C)C,N=1N=C(OC1C)C2CN(CC3=CN=C4C=CC=CC4=C3)CC2,O=C(OC1OC=CC21CC3=CC(OO)CCC3C2(C)C)C,O=C1OC2C(=O)C(=C3CC(O)C(O)(C)C3C(C)C2C1C)C,O=C(OC)C=CC=1OC(=C(C1C)C)CCCCC(=O)OC,OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1N,O=C1OC2(OC)C(=C1)C(C(=O)O)C3(C)CCC(C)C3(C)C2,O=C(OC1CC(C)C2(C)C(C(=O)C)C(=O)CCC32OC13)C,OC(C=1C(OC)=C(OC)C=2OC(C=CC2C1OC)(C)C)C,O=C1OC2(O)C(=C1C)CC3C(OC)(C)C4CC4C3(C)C2O,N=1C=CC=C(C1)CNCC2N3C(=NC=4C=CC=CC43)COC2,O=C1OCC(O)C1(C)C(O)CC(O)CCC=2C=CC=CC2,O=C1OC2C(C1=C)CCC(O)(C)C3(OC)C=CC(O)(C)C23,N=1C(=NC=2C=CC=CC2C1N)NCCC3=CC=C(OC)C=C3,N=1C(=NC=2C=CC=CC2C1N)NCCC=3C=CC=CC3OC,N=1C(=NC=2C=CC=CC2C1N)NCCC=3C=CC=C(OC)C3,O=C1OC2C3C(=C)C(O)CC3C(=C)CC(O)C2C1COC,O=C(O)C(=C1CC2(C)C(C(=O)C=CC2CC1(O)OC)C)C,O=C1OC2CC(C3=C(C(=O)CC3C(O)C2C1COC)C)C
763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763
1.0,0.5031371159709235,0.4755163783857591,0.4655840484584565,0.47860734365931457,0.526971676295114,0.4794334616273737,0.5251108770731652,0.5253077873312679,0.5254250122651698,0.47050944231179975,0.4866091944216672,0.43728161171038454,0.43805615623685906,0.43469047099848385,0.4641120112540977,0.4654421967826236,0.45751807860080107,0.4427615135319659,0.4244292842393955,0.4163720830593389,0.40877943563365016,0.4227506293719408,0.4176876455626755,0.4072002071561792,0.41053063579402693,0.3973927007771516,0.3938793290883725,0.3942975471268535,0.3836365621253714,0.37899874045302034,0.38731577072448503,0.3767320036529704,0.3652689159424613,0.3515664035376034,0.3502079654930216,0.348852174419892,0.34172058256498317,0.3323770790883469,0.3323770790883469,0.32592910672858255,0.33320246516428387,0.323504092008499,0.32888828929592073,0.3213589345817925,0.3110211894723097,0.3180204351116721,0.3179267461104622,0.3080468173835294,0.302728716352646,0.31575416150578056,0.32778375749454686,0.31572610797021733,0.2995363713584504,0.3192113958719124,0.2963284221683893,0.3131832060850872,0.3161454581358465,0.3127097440594824,0.31599749018594814,0.31093490297688897,0.3157950473244011,0.29724125848208266,0.29993604332732243,0.315207021839469,0.3076498543417976,0.308344760898426,0.31457012911022936,0.3086395134359763,0.309120274780362,0.29443976572558533,0.2831494980829047,0.2863895639087647,0.29462554843025773,0.28312199062992727,0.2752231230544723,0.2869126695467458,0.2817521199620958,0.274060410929871,0.28203545000443114,0.2673589990141927,0.2854421141969874,0.2751522163541149,0.2615180468263059,0.2616265304431855,0.2613905722151818,0.2722149624816048,0.2693984004899309,0.26762150372421273
1.0,1.0
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
,
CCMSLIB00005738172,CCMSLIB00005738172
,
Benzene and substituted derivatives,Benzene and substituted derivatives
CCCCOC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)c1ccccc1C(=O)OCCCC
1030,1030
1.0,1.0
1.0,0.875226392811933,0.8048335705565349,0.479604146493401,0.4718319747652881,0.4407467322529033,0.3961861499482574,0.3679362136251033,0.3175857188080447,0.2898378582295928,0.2447375962001087,0.2083388562711618,0.1881640722866666,0.171159835645649,0.1537633861397132,0.1438848397990522,0.1438848397990522,0.1252576087353133,0.1069383650497676,0.1044489776413932,0.0369116523579151
InChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h7-8,14H,2-6,9-12H2,1H3,(H,17,19),InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3,InChI=1S/C16H25NO4/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17(21)15(14)19/h5-6,9-11,13,18,20-21H,7-8H2,1-4H3,InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3,InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18),InChI=1S/C16H25NO4/c1-7-20-15(18)13-10(5)17-11(6)14(12(13)9(3)4)16(19)21-8-2/h9,12,17H,7-8H2,1-6H3,InChI=1S/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20),InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,13,18,21H,6,10,12H2,1-3H3,(H,17,20),InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20),InChI=1S/C16H25NO4/c1-3-11(18)10-5-6-12-14-13-9(2)15(19)21-16(13,20-12)7-4-8-17(10)14/h9-14,18H,3-8H2,1-2H3,InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3,InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-10-9-16-14(20)4-2-6-17(16)7-3-5-15(16,21)12(18)8-11(14)13(10)19/h10-11,13,19-21H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3,InChI=1S/C16H25NO4/c1-10-8-12(18)15-4-2-6-17(21)7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-3-5-13(21-2)6-4-12/h3-6,14-15,17-19H,7-11H2,1-2H3,InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-4-3-5-13(6-12)21-2/h3-6,14-15,17-19H,7-11H2,1-2H3,InChI=1S/C16H25NO4/c1-18-9-10-21-16-12-17(7-8-20-13-16)11-14-3-5-15(19-2)6-4-14/h3-6,16H,7-13H2,1-2H3,InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1,InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3,InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1
295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.179695672,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.18048977609004,295.17835828,295.18048977609004
CNP0436482,CNP0333120,CNP0230126,CNP0295563,CNP0128645,CNP0211975,CNP0378278,CNP0187183,CNP0251143,CNP0368003,CNP0165784,CNP0187148,CNP0230382,CNP0219834,CNP0347798,CNP0012540,CNP0167593,CNP0010860,CNP0085790,CNP0282142,CNP0426271
C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C17H21N5,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C19H23N2O+,C16H25NO4,C19H23N2O+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NC1C(=O)OCC1)CC(=O)CC=CCCCCCC,O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,O=C1C(=C(O)C=CN1O)C2C(C)CC(C)CC(O)(C)C2C,O=C1C(C(=O)C(N1C)C(O)C)=C(O)C(C)CCCC=CC,OC(=NCC(O)(C)C)C=CCCC=CC1OOC(C=C1)C,O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1C(C)C)C)C,N=1C=NC2=C(N=CN2CCC(C)C)C1NCC=3C=CC=CC3,O=C(C=CCCC(=O)C=CC=CC(O)C)NCC(O)(C)C,O=C(C=CCCC(O)C=CC=CC(=O)C)NCC(O)(C)C,O=C1OC23OC4CCC(N(CCC2)C4C3C1C)C(O)CC,O=C(OC1CC2N(C)C(C1)C(OC(=O)CC)C2)C(=CC)C,O=C1CC2C(O)C(C)CC34C1CCC[N+]4([O-])CCCC23O,O=C1CC2C(O)C(C)CC34N(CCCC13O)CCCC24O,O=C1CC2CC(C)CC34C1(O)CCCN4(=O)CCCC23O,O=C1CC2C(O)C(C)CC(O)C32CCCN4(=O)CCCC134,OC1CC(COC)(CNCC2=CC=C(OC)C=C2)CC1O,OC1CC(COC)(CNCC=2C=CC=C(OC)C2)CC1O,O(C1=CC=C(C=C1)CN2CCOCC(OCCOC)C2)C,OC(C1=CC=[NH+]C=2C=CC=CC21)C3N4CCC(C3)C(C=C)C4,O=C1CC2C(O)C(O)(C)CC(O)C32CCCN4CCCC143,OC12C(=CC)C[N+]3(CCC=4C=5C=CC=CC5NC4C13C)CC2
1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031
1.0,0.9092919419444054,0.8567157447383538,0.6879156632714152,0.6786376195984044,0.6743428598557257,0.6378206153148491,0.6344856401594329,0.6097421754904379,0.5950496647875656,0.5766110523037972,0.548166831405802,0.5400330358078097,0.5287276080683543,0.5179156989211067,0.5260150916335876,0.5251247371210493,0.5077220988476882,0.5046217538783223,0.4951871885443861,0.4558485458596757
1.0
InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
CCMSLIB00011434967
Carboxylic acids and derivatives
CCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
1102
1.0
1.0,0.8043401851063348,0.7864393762649582,0.7737403069771186,0.7678659510466054,0.7668246320187929,0.7655876082429172,0.7605768598030771,0.7594998124691752,0.7433624589561155,0.7404377677608859,0.7295244758416949,0.6708038144518207,0.6478141400201356,0.6293567076101272,0.6159033328756642,0.6065749625890295,0.6065749625890295,0.5931706715105771,0.5472850642974384,0.524390300311971,0.4654414190296168,0.2952103774734249,0.2629772439619646,0.2588136480723536,0.2564674059884211,0.2245946809910335,0.2225044631301241,0.2224474080100882,0.219482044315234,0.216906657621077,0.2136028808042095,0.2059711219815472,0.2003744566377673,0.1976719685798659,0.1904067377766246,0.188157848947527,0.188157848947527,0.1838011106990044,0.1751645731986142,0.1711579128490156,0.1691663266797459,0.163487150822529,0.1456523680275477,0.1429259748289876,0.1349703692679124,0.1324122071385959,0.1307965216206014,0.1297053829305692,0.1255008510705696,0.1208445858051012,0.1093504281306546,0.0986819501877624,0.0950273055722212,0.091753823457112,0.091747326358645,0.0848380727628976,0.0809164754667723,0.0791620477659708,0.0732929792790722,0.0701121466198006,0.0693930377846287,0.0676399197177489,0.0660988723196571,0.0659650250132161,0.0471505511956589,0.047137612649792,0.0427989283865873,0.0368656294476207,0.0301739411688949,0.0074023651705881,0.0072680993109058
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306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.18310931199994,306.183109312,306.183109312,306.183109312,306.183109312,306.180423944,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.18121804809,306.18121804809,306.179086552,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.183109312,306.18524080809,306.184446704,306.184446704
CNP0081924,CNP0074062,CNP0352851,CNP0324293,CNP0393024,CNP0162217,CNP0144027,CNP0201181,CNP0283748,CNP0217774,CNP0155945,CNP0081567,CNP0232345,CNP0266374,CNP0129569,CNP0263889,CNP0150558,CNP0156979,CNP0330245,CNP0429776,CNP0402836,CNP0242634,CNP0229834,CNP0160663,CNP0339267,CNP0089689,CNP0319980,CNP0073070,CNP0307742,CNP0393400,CNP0385781,CNP0017594,CNP0376815,CNP0186914,CNP0131044,CNP0073811,CNP0249030,CNP0298288,CNP0340987,CNP0072607,CNP0033795,CNP0205841,CNP0206319,CNP0001652,CNP0167328,CNP0253279,CNP0236089,CNP0173187,CNP0055645,CNP0300907,CNP0214571,CNP0180024,CNP0316504,CNP0194542,CNP0288375,CNP0037870,CNP0304425,CNP0356737,CNP0292228,CNP0240882,CNP0240149,CNP0347221,CNP0172621,CNP0233412,CNP0082031,CNP0323942,CNP0078677,CNP0285910,CNP0304634,CNP0360751,CNP0085495,CNP0047778
C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C14H22N6O2,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C16H24N3O3+,C16H24N3O3+,C13H26N2O6,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C21H24NO+,C19H22N4,C19H22N4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Oxocins,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan
O=C(O)C=1C=CC=CC1C(=O)OCCCCCCCC(C)C,O=C(C=1C=C(OC1O)C(=O)CC)C(=CCCCCCCC)C,O=C1OC(=CC1=C(O)C(=CCCCCCCC)C)C(=O)CC,O=C(OCC1=CC=C(O)C(OC)=C1)CCCCC=CC(C)C,O=C1OC(C)CCCCCCCCCC=2C=C(O)C=C(O)C12,O=C(OCCCCC)C=1C=CC=CC1C(=O)OCCCCC,O=C(OCC(C)CC)C=1C=CC=CC1C(=O)OCC(C)CC,O=C(OCC)C=1C=CC=CC1C(=O)OCCCCCCCC,O=C(OCCCC)C=1C=CC=CC1C(=O)OCC(CC)CC,OC(C#CC#CC(O)C(O)C1OC1CCCCCCC)C=C,O=C(OCCC(C)C)C=1C=CC=CC1C(=O)OCCC(C)C,O=C1OC(C)(C)CCCCCCCC=2C=C(O)C=C(OC)C12,O=C1OC(=CC(O)=C1CC=C(C)CCC=C(C)C)CC(O)C,O=C1OC(CC2=CC(O)=C(C(O)=C12)CCCC)CCCCC,O=C(OC)C1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)C,O=C(OC(C)CCCCCCC)C=CC1=CC=C(O)C(O)=C1,O=C(OCCCCCCCC)C=CC1=CC=C(OC)C(O)=C1,O=C(OCCCCCCCC)C=CC1=CC=C(O)C(OC)=C1,O=C(O)CC1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)C,OC1=CC=C(C2=C1COC(CCC2O)C(O)C)CC=C(C)C,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(OC)CCCCC,O=C(O)C=CC=CC1(O)C(=CC(O)C2CC(C)CC(C)C21)C,O=C(OC)C1=CC2C(=C(C)CCC2C(C)C)CC1OC(=O)C,O=C1OC(C=C1CCC2(C(=CC(O)CC2C)C)C)CC(=O)C,OC1=CC=CC2=C1COC2CC(O)C(O)C=CCCCCC,O=C1OC2CC(=C(C(O)C2C1=CC)C(C)CCCC(=O)C)C,O=C1OC(C=C1)(C=CC(OC)C(=CCCC(C(=O)C)C)C)C,O=CC=C1C(=O)C2(C)C3CCC(C)CC3CC(OC1)C2(O)C,O=C(OC)C(=C)C1CC2=C(C)CCC2C(C)CC1OC(=O)C,O=C(OC1OC(OC)C(=C)C2C1C(=C)CCC3C2C3(C)C)C,O=C(O)C=CC=CC1(O)C2C(C=CC1(O)C)CC(C)CC2C,O=C(C=CC=C(C(=O)CC12OC2(C)CC(O)CC1(C)C)C)C,O=C(O)C1(C(C=CC(=CCCC(O)C)C)=C(C(=O)CC1)C)C,O=C(O)CCCCCCCC1(O)C=CC(=O)C1=CC=CCC,O=C(O)C=CC=CC1C(=CC(O)C2CC(CO)CC(C)C12)C,O=C1C(O)C2=C(CCC(C=C)C2O)C3CCCC(C)(C)C13O,O=C(OC1=CC(=CC=C1C2(OC2)COC(C)CC)C)C(C)C,O=C(OC1=CC(=CC=C1C2(OC2)COCC(C)C)C)C(C)C,O=C(C=1C=C(C(O)=C(C1)CC(O)C(O)(C)C)CC=C(C)C)C,O=C(O)C=CC=CC1(O)C(C=CC2CC(O)(C)CC(C)C21)C,O=C(NCC)N1CCN2C(=O)N(CC3=NC=CN3C)CC2C1,O=C(OC)C1=CC2C(=C(C)C(OC(=O)C)CC2C(C)C)CC1,O=C(C=CC1C2(OC2)CCC3C(C(=O)O)(C)CCCC13C)C,O=C(O)C(C)CCCC1(OC2=C(C(=C(O)C=C2CC1)C)C)C,O=C(O)C=CC=CC1C(C=CC2CC(O)(CO)CC(C)C21)C,O=C(OC1C=CC2(OC(=O)CC2C1(C)C)C)CC(=C(C)C)C,O=C(O)CC1C(C(=O)CCC2=COC=C2)(C)CCCC1(C)C,O=C(OC1=CC(=CC=C1C(C)COC(=O)C(C)C)C)C(C)C,O=C(OCC)C=1C2=CC=C(C1C(O)OCC)CCCCCC2,O=C(O)C1(C)CCCC2(C)C3CC=C(O)C(=O)C3(C)CCC12,O=C(OC1CCC2(O)CC(=O)C(=CC2(C)C1C)C)C(=CC)C,O=C(OC=1C=C(C(OC(=O)C)=C(C1)C(C)(C)C)C(C)(C)C)C,O=C(O)C(=C)C1CCC2(C)CCC=C(COC(=O)CC)C2C1,O=C1OC(CCC2C(C=CC3=CCCC(O)C32)C)CC(O)C1,O=C1OC(CCC2C(C(=O)C=C3CCCCC32)C)CC(O)C1,OC1C(NCC2=NC=CC=C2)C3OC(OC3)C1[NH+]4CCCC4,OC1C(NCC=2C=CN=CC2)C3OC(OC3)C1[NH+]4CCCC4,O=C(O)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC,O=C(OC)C(=C)C1CC2=C(C)C(OC(=O)C)CCC2(C)CC1,O=C(OC)C1=CC2(C)CCC3C(C)CC(OC(=O)C)C32C1C,O=C1OC2(CCC1)C(C)CC3OC(=O)C4(C)CCCC2(C)C34,O=C(O)CCCCCCCC(=O)C=CC=CC=CC(=O)CC,O=C(OCC1(C)CC2C(=C)CCC(OC)C(=C)C(=O)CC21)C,O=C(OCC1(C)CC2C(=C)CCC=C(C(=O)CC21)COC)C,O=C1OC2CC3(C)C(CCC(OC(=O)C)C)C3(C)CC2C1=C,O=C(O)CC1(C(=O)CCC2(C)C1CCC3C(=O)CCC32C)C,O=C1C=CC2(C)C(C1)CCC34CC(O)(CO)C(O)(CCC23)C4,O=C(O)C1(C)CCCC2(C)C1CCC34OC(=O)C(CCC32)C4,O=C(OC(C)CCC1=CC=C(C=C1)CCC(OC(=O)C)C)C,O1CC2CC=C(C)C(C2)C1C3=CC=C[N+](=C3)CC=4C=CC=CC4,N1=C2C=C3N=C(C=C4NC(CC4)C5N=C(C=C1CC2)CC5)CC3,N=1C2=CC3=NC(CC3)C4N=C(C=C5NC(=CC1CC2)CC5)CC4
1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164
0.9426298977009916,0.4652022541354326,0.46526621985674116,0.5005668649775749,0.5531684222053288,0.950017485152091,1.0,0.8908344882456845,0.9884105252258736,0.4492656886415473,0.9930862381574905,0.5181115626467035,0.42918417470491743,0.4716284193188045,0.42643174050352184,0.4302282444546681,0.42734006109081446,0.4272044660819683,0.4150248479632691,0.42637230254840874,0.3995008969098034,0.3780043796505584,0.34131253519966476,0.33622244244673105,0.34163567691577945,0.3367370008064931,0.3123579890094841,0.3237852061535428,0.326361644451291,0.312414342213129,0.3106076014271935,0.31843366804134904,0.30998240928795573,0.3078205357539258,0.3053485292517046,0.30698741013218533,0.31016592131946685,0.30942030854790464,0.3042713389302396,0.2997499168034965,0.2860094846006624,0.30727067401139235,0.30705050943263607,0.2948067596976307,0.29089660114585647,0.2973724261684525,0.28532969884275017,0.2914695221468469,0.3847246369745987,0.2899397042952999,0.30094098391295654,0.28144686965101795,0.2924877613278031,0.28669577057948814,0.2866677872503884,0.2691184612687657,0.26708333219031466,0.29738806487772296,0.285413350614508,0.2855043033775079,0.2770246330901142,0.2737840115966743,0.2783195608633309,0.2826704434304692,0.28126036505765234,0.26250588634240746,0.26819919550422167,0.27023205596112615,0.2739082543581056,0.25976227048568595,0.244397114410657,0.24453122148872947
1.0,1.0
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
,
CCMSLIB00000569109,CCMSLIB00000569109
,
Benzene and substituted derivatives,Benzene and substituted derivatives
CCCCOC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)c1ccccc1C(=O)OCCCC
1438,1438
1.0,1.0
1.0
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
CCMSLIB00003140109
Benzene and substituted derivatives
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
1519
1.0
1.0,0.9324909565600344,0.9037431849265896,0.6096233654887937,0.5655015596034069,0.5652604393982845,0.562983921242385,0.5568971634334093,0.5515543401697259,0.5443352496337287,0.5296203300769107,0.5288827387186061,0.508422722196332,0.498021251313859,0.4891129602542725,0.4888873854680809,0.4866656075272419,0.4651185630101081,0.4603249594074601,0.359552703574543,0.3342095598784193,0.3325678003197032,0.3066341272509552,0.2962348488155016,0.2900969961371611,0.2258280086085484
InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29),InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27),InChI=1S/C27H36O3/c1-19(10-12-23-20(2)9-7-15-26(23,3)4)8-6-16-27(5)17-14-21-18-22(25(28)29)11-13-24(21)30-27/h6,8,11,13,16,18H,7,9-10,12,14-15,17H2,1-5H3,(H,28,29),InChI=1S/C27H36O3/c1-20(2)9-6-12-23(19-28)13-7-10-21(3)11-8-15-27(5)16-14-24-18-25(29)17-22(4)26(24)30-27/h9,11,13-14,16-19,29H,6-8,10,12,15H2,1-5H3,InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30),InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30),InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3,InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3,InChI=1S/C23H32N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h4-6,11,15-16,19-21H,1-3,7-10,12-14,24H2,(H,25,30),InChI=1S/C27H36O3/c1-18(2)22-10-9-20-11-12-24-23(13-14-29-26(24)25(20)16-22)15-19(3)17-30-27(28)21-7-5-4-6-8-21/h4-9,13,18-19,22,24-26H,10-12,14-17H2,1-3H3,InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3,InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3,InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3,InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3,InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3,InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3,InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3,InChI=1S/C22H36N2O5/c1-15-8-9-16(2)24(15)14-19(25)23-11-10-17-12-18(28-22(6,7)27-17)13-20(26)29-21(3,4)5/h8-9,17-18H,10-14H2,1-7H3,(H,23,25),InChI=1S/C22H36N2O5/c1-21(2,3)29-20(26)16-18-15-17(27-22(4,5)28-18)10-11-23-19(25)9-8-14-24-12-6-7-13-24/h6-7,12-13,17-18H,8-11,14-16H2,1-5H3,(H,23,25),InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3,InChI=1S/C27H36O3/c1-24-16-19-10-12-26(11-9-18(15-26)13-17-7-5-4-6-8-17)25(24,2)22(19)23-20(28)14-21(30-3)27(23,24)29/h4-8,14,18-19,21-23,28-29H,9-13,15-16H2,1-3H3,InChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,15,18-20,22-23,28-29H,9-14,16H2,1-3H3,InChI=1S/C27H36O3/c1-22-23(18-14-20-25(22)28)16-12-10-8-6-4-2-3-5-7-9-11-13-17-24-19-15-21-26(29)27(24)30/h2,4,8,10,14-15,18-21,28-30H,3,5-7,9,11-13,16-17H2,1H3,InChI=1S/C27H36O3/c1-19(9-7-11-21(3)14-26-15-22(4)18-30-26)8-6-10-20(2)12-13-24-17-25(28)16-23(5)27(24)29/h8,11-12,15-18,28-29H,6-7,9-10,13-14H2,1-5H3,InChI=1S/C27H36O3/c1-19(25-21(3)18-27(7,29)23(5)30-25)15-13-11-9-8-10-12-14-16-26(6)17-20(2)24(28)22(26)4/h8-18,22-23,25,29H,1-7H3,InChI=1S/C23H32N6O/c1-27(12-17-5-3-2-4-6-17)13-20-14-29(26-25-20)15-21-11-18-9-10-28(21)16-22(18)23(30)24-19-7-8-19/h2-6,14,18-19,21-22H,7-13,15-16H2,1H3,(H,24,30)
408.266445012,408.262422252,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.263759644,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.262422252,408.262422252,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.263759644
CNP0170391,CNP0262725,CNP0265961,CNP0255468,CNP0420507,CNP0324606,CNP0205687,CNP0170168,CNP0011527,CNP0430124,CNP0398528,CNP0312375,CNP0074479,CNP0107512,CNP0386785,CNP0249061,CNP0232440,CNP0409087,CNP0321371,CNP0344117,CNP0097039,CNP0097052,CNP0155847,CNP0084381,CNP0283409,CNP0080791
C27H36O3,C22H36N2O5,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C23H32N6O,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C22H36N2O5,C22H36N2O5,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C23H32N6O
nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1=CC=C2OCC(=CCC2=C1)CCC=C(C)CCC=C(C)CCC=C(C)C,O=C(C=C1OC(=O)N2CCCC12)NC(=O)CC(O)CCCCCCCCCCC,O=C(O)C1=CC=C2OC(C=CC=C(C)CCC3=C(C)CCCC3(C)C)(C)CCC2=C1,O=CC(=CCCC(=CCCC1(OC2=C(C=C1)C=C(O)C=C2C)C)C)CCC=C(C)C,O=C(O)C1(CC)C2C(C(=O)C(C)C2C(=CC1(C=CC=3C=CC=CC3)CC)CC)CC,O=C(O)C1(CC)C2C(C(=O)C(CC)C2C(=CC1(C=CC=3C=CC=CC3)CC)CC)C,O=C1C(=CC(CC(=CCCC2(OC=3C(=CC(O)=CC3CC2)C)C)C)C1C=C(C)C)C,O=C(OC1(C#C)CCC2C3CC=C4C=C(OC5CCCC5)CCC4C3CCC21C)C,O=C(NC1CCCCC1)C2CN3CCC2CC3CN4N=NC(=C4)C=5C=CC=C(N)C5,O=C(OCC(C)CC1=CCOC2C1CCC3=CCC(CC32)C(C)C)C=4C=CC=CC4,O=CC(=CCCC(=CCCC(=CCC1=CC(=O)C=C(C1=O)C)C)C)CCC=C(C)C,O=C1C(CC2(C)C(CCC34C=CC(CC32)C(O)(C)C4)C1(C)C)C(O)C=5C=CC=CC5,O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC5=CCCCC5)CCC34)CC,O=CC=CC(=CC=CC=C(C=CC=C(C=C=C1C(O)(C)CC(O)CC1(C)C)C)C)C,O=C(OC1CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1C)C=5C=CC=CC5,O=C1C=C(C(=O)C2=C1C3(C)CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3C2)C,O=CC=CC(=CC=CC=C(C=CC=C(C=CC12OC2(C)CC(O)CC1(C)C)C)C)C,O=C(OC(C)(C)C)CC1OC(OC(CCNC(=O)CN2C(=CC=C2C)C)C1)(C)C,O=C(OC(C)(C)C)CC1OC(OC(CCNC(=O)CCCN2C=CC=C2)C1)(C)C,O=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C(C)(C)CCCC(=O)C)C)C)C,OC1=CC(OC)C2(O)C1C3C4CCC5(CCC(CC=6C=CC=CC6)C5)C3(C)C2(C)C4,OC1=CC(OC)C2(O)C1C3CC4CCC5(CCC(CC=6C=CC=CC6)C5)C3(C)C42C,OC1=CC=CC(=C1O)CCCCCCCC=CCC=CCCC=2C=CC=C(O)C2C,OC=1C=C(C(O)=C(C1)CC=C(C)CCC=C(C)CCC=C(C)CC=2OC=C(C2)C)C,O=C1C(=CC(C=CC=CC=CC=CC=C(C)C2OC(C)C(O)(C=C2C)C)(C)C1C)C,O=C(NC1CC1)C2CN3CCC2CC3CN4N=NC(=C4)CN(C)CC=5C=CC=CC5
1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535
1.0,0.9276243256763667,0.9403864668906304,0.7938513291124658,0.7588878110167574,0.7587714047176449,0.7741193718756972,0.7493325246948834,0.7415429625635235,0.8149689145038228,0.7263675664067734,0.7553783506384011,0.7569472207393062,0.716073053117286,0.9123565311527798,0.7079287266016204,0.7188599648460658,0.7134486518002275,0.7102593594097164,0.6470129236726201,0.6553288201901984,0.6545362231775748,0.6328731709540655,0.6250952101912176,0.6166124203738859,0.5854684461970695
1.0,0.9041344427377856,0.8739225530469571,0.8688901518989534,0.6986589792738772,0.6971273517997056,0.6934754966857578,0.6696561444800077,0.6618083409516868,0.633534186436216
InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3,InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20),InChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1,InChI=1S/C20H26N2O2/c1-23-19-10-2-3-11-20(19)24-15-7-14-22-13-5-4-9-18(22)17-8-6-12-21-16-17/h2-3,6,8,10-12,16,18H,4-5,7,9,13-15H2,1H3/p+1,InChI=1S/C18H25N5O/c1-22-7-4-15(5-8-22)23-9-10-24-13-17(23)18-20-12-16(21-18)14-3-2-6-19-11-14/h2-3,6,11-12,15,17H,4-5,7-10,13H2,1H3,(H,20,21),InChI=1S/C18H25N5O/c1-22-8-4-15(5-9-22)23-10-11-24-13-17(23)18-20-12-16(21-18)14-2-6-19-7-3-14/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3,(H,20,21),InChI=1S/C20H26N2O2/c1-4-17(16-8-6-5-7-9-16)20(21)22-13-12-15-10-11-18(23-2)19(14-15)24-3/h5-11,14,17H,4,12-13H2,1-3H3,(H2,21,22)/p+1,InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24),InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3,InChI=1S/C18H25N5O/c1-19-16-10-9-13(12-20-16)17-21-18(24-22-17)15-8-5-11-23(15)14-6-3-2-4-7-14/h9-10,12,14-15H,2-8,11H2,1H3,(H,19,20)
327.204573028,327.204573028,327.20670452409,327.20670452409,327.20591042,327.20591042,327.20670452409,327.20591042000007,327.204573028,327.20591042
CNP0142989,CNP0169230,CNP0051905,CNP0065698,CNP0004813,CNP0422783,CNP0048340,CNP0105041,CNP0277644,CNP0016053
C17H29NO5,C17H29NO5,C20H27N2O2+,C20H27N2O2+,C18H25N5O,C18H25N5O,C20H27N2O2+,C18H25N5O,C17H29NO5,C18H25N5O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC1CCN2CCCC21)CC(O)(C(=O)OC)CC(C)C,O=C(OC)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC,N=1C=CC=C(C1)C2CCCC[NH+]2CCCOC=3C=CC=C(OC)C3,N=1C=CC=C(C1)C2CCCC[NH+]2CCCOC=3C=CC=CC3OC,N=1C=CC=C(C1)C=2N=C(NC2)C3N(CCOC3)C4CCN(C)CC4,N=1C=CC(=CC1)C=2N=C(NC2)C3N(CCOC3)C4CCN(C)CC4,O(C1=CC=C(C=C1OC)CCNC(=[NH2+])C(C=2C=CC=CC2)CC)C,O=C(NCC1CCCN2CCCCC21)C=3C=NC4=CC=NN4C3C,O=C(OC(C)C(O)(C(=O)OCC1CCN2CCCC21)C(C)C)C,N=1OC(=NC1C=2C=NC(=CC2)NC)C3N(CCC3)C4CCCCC4
793,793,793,793,793,793,793,793,793,793
1.0,0.9521683077276867,0.9494014580972961,0.945337764509508,0.8626520142958528,0.860561793219427,0.8589645534638158,0.8428428118292608,0.8328354476803357,0.8297017713023815
1.0
InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H
CCMSLIB00010115016
Flavonoids
O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12
797
1.0
1.0
InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3
CCMSLIB00004700208
Organooxygen compounds
CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO
1108
1.0
1.0
InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1
CCMSLIB00004698143
Organooxygen compounds
O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
1533
1.0
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CNP0301117,CNP0323291,CNP0079753,CNP0087661,CNP0369552,CNP0377069,CNP0425281,CNP0165469,CNP0211673,CNP0035542,CNP0063055,CNP0294253,CNP0163569,CNP0368597,CNP0103508,CNP0264703,CNP0104065,CNP0247916,CNP0200111,CNP0433180,CNP0399907,CNP0134974,CNP0194250,CNP0428985,CNP0256648,CNP0244519,CNP0018108,CNP0116426,CNP0080338,CNP0124073,CNP0429475,CNP0107625,CNP0278752,CNP0269047,CNP0431208,CNP0328310,CNP0166860,CNP0120339,CNP0316965,CNP0328621,CNP0163209,CNP0386549,CNP0299045,CNP0434185,CNP0214072,CNP0201012,CNP0222964,CNP0150958,CNP0020119,CNP0320794,CNP0211371,CNP0430193,CNP0081192,CNP0194247,CNP0351482,CNP0323359,CNP0435134,CNP0282446,CNP0129105,CNP0111428,CNP0294347,CNP0294397,CNP0274562,CNP0431327,CNP0072039,CNP0085968,CNP0076643,CNP0360943,CNP0356702,CNP0147043,CNP0149979,CNP0429498,CNP0360274,CNP0235080,CNP0297538,CNP0281833,CNP0103029,CNP0029595,CNP0320189
C28H46O4,C28H46O4,C24H42N6O2,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C24H42N6O2,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C28H46O4,C31H44NO+,C28H46O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
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InChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17),InChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18),InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18),InChI=1S/C16H15NO2/c18-16(19)15-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-17(13)15/h1-3,6-7,9-10H,4-5,8,11H2/p+1,InChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3,InChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3,InChI=1S/C13H18O5/c1-6(10-4-8(14)12(16)18-10)11-7(2)13(3,17)5-9(11)15/h4,7,9,11,14-15,17H,5H2,1-3H3,InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15),InChI=1S/C13H18O5/c1-2-4-9(7-14)5-3-6-10(16)12(17)13-11(8-15)18-13/h2-7,10-13,15-17H,8H2,1H3,InChI=1S/C13H18O5/c1-3-5-7-10(14)11(15)9-12(17-7)8(6-4-2)18-13(9)16/h3-12,14-15H,1-2H3,InChI=1S/C13H18O5/c1-2-3-6-18-13(17)12(16)8-9-4-5-10(14)11(15)7-9/h4-5,7,12,14-16H,2-3,6,8H2,1H3,InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3,InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3,InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3,InChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3,InChI=1S/C13H18O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,14-15H,1-4H3,InChI=1S/C13H18O5/c1-9-13(16,8-14)11(15)12(18-9)17-7-10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3,InChI=1S/C13H18O5/c1-8(14)3-13(17)18-9(2)4-10-5-11(15)7-12(16)6-10/h5-9,14-16H,3-4H2,1-2H3,InChI=1S/C13H18O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h7-8,15H,4-6H2,1-3H3,InChI=1S/C13H18O5/c1-5-7(2)11(16)10-8(14)6-9(15)12(17-3)13(10)18-4/h6-7,14-15H,5H2,1-4H3,InChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3,InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3,InChI=1S/C13H18O5/c1-4-5-9-8-10(13(15)17-3)11(18-9)6-7-12(14)16-2/h8H,4-7H2,1-3H3,InChI=1S/C13H18O5/c1-9-8-10(4-6-12(14)16-2)18-11(9)5-7-13(15)17-3/h8H,4-7H2,1-3H3,InChI=1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3,InChI=1S/C13H18O5/c1-15-10-8-12(17-3)11(16-2)7-9(10)5-6-13(14)18-4/h7-8H,5-6H2,1-4H3,InChI=1S/C16H16NO2/c1-17(2)15-10-8-11-7-9-13(18-3)12-5-4-6-14(19-15)16(11)12/h4-10H,1-3H3/q+1,InChI=1S/C13H18O5/c1-3-10(15)12(17)13(18)11(16)8-6-4-5-7-9(2)14/h3,9-18H,1,7H2,2H3,InChI=1S/C13H18O5/c1-16-11-7-13(18-3)12(17-2)6-9(11)4-5-10(15)8-14/h4-7,10,14-15H,8H2,1-3H3,InChI=1S/C14H14N4O/c1-15-14-17-13(19)12(18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17,19),InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3,InChI=1S/C14H14N4O/c1-15-14-17-12(13(19)18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17),InChI=1S/C14H14N4O/c19-14(17-6-4-10-8-15-9-18-10)12-2-1-3-13-11(12)5-7-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19),InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-2-1-10-3-5-16-13(10)7-11/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19),InChI=1S/C14H14N4O/c1-3-18-10-7-5-4-6-9(10)12-11(13(18)19)8(2)16-14(15)17-12/h4-7H,3H2,1-2H3,(H2,15,16,17),InChI=1S/C14H14N4O/c19-14(16-6-5-11-8-15-9-17-11)13-7-10-3-1-2-4-12(10)18-13/h1-4,7-9,18H,5-6H2,(H,15,17)(H,16,19),InChI=1S/C14H14N4O/c19-14(16-6-5-10-7-15-9-18-10)12-8-17-13-4-2-1-3-11(12)13/h1-4,7-9,17H,5-6H2,(H,15,18)(H,16,19),InChI=1S/C13H18O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-6,8,14H,7H2,1-4H3,InChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17),InChI=1S/C14H14N4O/c15-13-7-14(16)11(9-19)6-10(13)8-17-18-12-4-2-1-3-5-12/h1-9,18H,15-16H2,InChI=1S/C14H14N4O/c1-10-17-13-5-3-2-4-12(13)14(19)18(10)7-6-11-8-15-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,15,16),InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-1-2-13-10(7-11)3-5-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19),InChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3
254.115423676,254.115423676,254.115423676,254.11755517209,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.11755517209,254.115423676,254.115423676,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.115423676,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068
CNP0234362,CNP0363181,CNP0076962,CNP0371706,CNP0354796,CNP0427008,CNP0387003,CNP0329033,CNP0156629,CNP0253411,CNP0048043,CNP0235328,CNP0281144,CNP0291941,CNP0152557,CNP0235257,CNP0131844,CNP0432533,CNP0247255,CNP0192794,CNP0303613,CNP0297563,CNP0319318,CNP0363267,CNP0411619,CNP0326784,CNP0378484,CNP0135900,CNP0222653,CNP0108481,CNP0315319,CNP0295857,CNP0142370,CNP0401656,CNP0051641,CNP0165098,CNP0401435,CNP0348309,CNP0010630,CNP0249631,CNP0392870,CNP0401553,CNP0029649
C13H18O5,C13H18O5,C13H18O5,C16H16NO2+,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C16H16NO2+,C13H18O5,C13H18O5,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C13H18O5,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1=CC(O)C(OC1C(O)C=CC)C=CC,O=C(O)C=C(C=CC=C(C)C(O)C(C(=O)O)C)C,O=C(O)CC(C(=O)C)C=1C(=O)CC(C)(C)CC1O,O=C(O)C1=C(C=CC2=[N+]1CCCC2)C=3C=CC=CC3,O=C1OC(=CC(OC)=C1)C(=O)CCCCC(O)C,O=C1OC(=CC(OC)=C1C)C(=CC(O)C(O)C)C,O=C1OC(C=C1O)=C(C)C2C(O)CC(O)(C)C2C,O=C(O)C1=CC(OCC)=C(OCC)C(OCC)=C1,O=CC(=CC=CC(O)C(O)C1OC1CO)C=CC,O=C1OC(C=CC)C2OC(C=CC)C(O)C(O)C12,O=C(OCCCC)C(O)CC1=CC=C(O)C(O)=C1,O=C1C2=C(C=C(OC2)CC(O)C)CC(O)C1(O)C,O=C(OC)C1=CC=C(O)C(=C1)CC(O)C(O)(C)C,O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC,O=C1C=C(OC(=C1O)C(CC(=O)OC)C(C)C)C,OC1C2=CC(OC)=C(OC)C=C2OC(C)(C)C1O,OCC1(O)C(O)C(OCC=2C=CC=CC2)OC1C,O=C(OC(C)CC=1C=C(O)C=C(O)C1)CC(O)C,O=C(OCC)CCC1=CC(OC)=C(O)C(OC)=C1,O=C(C=1C(O)=CC(O)=C(OC)C1OC)C(C)CC,O=C1OC(=C(C(=O)OC)C(OC)=C1)CCCCC,O=C(OCC12C3OC(OC3C=CC1C)(C)C2O)C,O=C(OC)C=1C=C(OC1CCC(=O)OC)CCC,O=C(OC)CCC=1OC(=C(C1)C)CCC(=O)OC,O=C(OC)CCC1=CC(OC)=C(OC)C(OC)=C1,O=C(OC)CCC1=CC(OC)=C(OC)C=C1OC,O1C2=CC=CC3=C(OC)C=CC(C=CC1=[N+](C)C)=C23,OC(C#CC#CCC(O)C)C(O)C(O)C(O)C=C,OCC(O)C=CC1=CC(OC)=C(OC)C=C1OC,O=C1N=C(NC)N(C1=CC2=CNC=3C=CC=CC23)C,O=C1C(=CC2=CNC=3C=CC=CC23)N(C(=N)N1C)C,O=C1C(N=C(NC)N1C)=CC2=CNC=3C=CC=CC23,O=C(NCCC=1N=CNC1)C=2C=CC=C3NC=CC32,O=C(NCCC=1N=CNC1)C=2C=CC=3C=CNC3C2,O=C1C=2C(=NC(=NC2C)N)C=3C=CC=CC3N1CC,O=C(NCCC=1N=CNC1)C2=CC=3C=CC=CC3N2,O=C(NCCC=1N=CNC1)C2=CNC=3C=CC=CC32,OCC=CC1=CC(OC)=C(OC)C(OC)=C1OC,N#CC=1C=CC=2NC(=NC2C1)C3CN(C(=O)C)CC3,O=CC=1C=C(C=NNC=2C=CC=CC2)C(N)=CC1N,O=C1C=2C=CC=CC2N=C(N1CCC=3N=CNC3)C,O=C(NCCC=1N=CNC1)C=2C=CC=3NC=CC3C2,N1=NN(C=2C=CC=CC12)CNC3=CC=C(OC)C=C3
786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786,786
1.0,0.9976606484012415,0.979071751567822,0.9554997867607478,0.9526486119214514,0.9373073659971388,0.9191622611315605,0.9308313979935318,0.9091804960059687,0.9101246187454151,0.8832338497397253,0.8688081002914214,0.8782100108479619,0.8743189008590512,0.8693475715669994,0.863199289011988,0.8540331652642172,0.8588374706276853,0.8552203177088693,0.8533670729209355,0.8520188547082339,0.821880272871511,0.8116178472161565,0.8013473942678863,0.7698195442707426,0.7686458010673983,0.7566546756412142,0.7316333428988911,0.7123470732080586,0.7026766565489342,0.6986044382603449,0.697556733073006,0.6970313676025528,0.697124147633515,0.6957418167875343,0.6919459156818728,0.6877872022516427,0.6959829997427653,0.6821115008635658,0.655015870670315,0.6560857213089052,0.6469066495198023,0.6054600278217693
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CNP0236026,CNP0076668,CNP0303703,CNP0424254,CNP0114247,CNP0263836,CNP0076529,CNP0073449,CNP0202271,CNP0124714,CNP0148983,CNP0327281,CNP0183414,CNP0318336,CNP0107772,CNP0071612,CNP0275272,CNP0248091,CNP0367777,CNP0294237,CNP0341820,CNP0281307,CNP0277805,CNP0196574,CNP0165552,CNP0125632,CNP0017352,CNP0081931,CNP0272803,CNP0243900,CNP0232674,CNP0315367,CNP0222022,CNP0288313,CNP0147464,CNP0248611,CNP0358058,CNP0262797,CNP0240037,CNP0146028,CNP0170194,CNP0181004,CNP0165985,CNP0135148,CNP0268167,CNP0347981,CNP0246447,CNP0356320,CNP0330320,CNP0346569,CNP0261079,CNP0175983,CNP0239842,CNP0338533,CNP0198489,CNP0171792,CNP0136001,CNP0217286,CNP0401036,CNP0164784,CNP0337976,CNP0255044,CNP0054893,CNP0256006,CNP0272998,CNP0181084,CNP0274726,CNP0049611,CNP0405027,CNP0221597,CNP0434975,CNP0073391,CNP0227369,CNP0273959,CNP0405878,CNP0318767,CNP0360412,CNP0310317,CNP0269122,CNP0325359,CNP0108921,CNP0010869,CNP0372343,CNP0303858,CNP0307581,CNP0404366,CNP0316652,CNP0326421,CNP0320247,CNP0330794,CNP0129402,CNP0076337,CNP0273593,CNP0063259
C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C9H12N6O2,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C9H12N6O2,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C9H12N6O2,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C13H16O4,C9H20N2OS2,C14H12N4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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CNP0210932,CNP0169160,CNP0165801,CNP0159378,CNP0136542,CNP0279141,CNP0264849,CNP0409254,CNP0342569,CNP0268068,CNP0122200,CNP0411670,CNP0227862,CNP0205704,CNP0400501,CNP0232583,CNP0151149,CNP0087104,CNP0395308,CNP0394643,CNP0312081,CNP0250646,CNP0343736,CNP0192888,CNP0332140,CNP0120364,CNP0347881,CNP0120218,CNP0120200,CNP0130060,CNP0228836,CNP0302796,CNP0327908,CNP0071639,CNP0176556,CNP0110971,CNP0190811,CNP0294782,CNP0314204,CNP0433074,CNP0399974,CNP0250923,CNP0237037,CNP0399928,CNP0231594,CNP0293067,CNP0086506,CNP0144655,CNP0234168,CNP0257980,CNP0133635,CNP0323972,CNP0331512,CNP0259804,CNP0254534,CNP0120347,CNP0384840,CNP0265066,CNP0351070,CNP0266031,CNP0246932,CNP0310683,CNP0282970,CNP0225552,CNP0314980,CNP0075234,CNP0197689,CNP0086528,CNP0196762,CNP0371724,CNP0128713,CNP0072307,CNP0436383,CNP0169658,CNP0196414,CNP0435994,CNP0429491,CNP0333708,CNP0157601,CNP0314460,CNP0238116,CNP0428493,CNP0292596,CNP0257040,CNP0356636,CNP0202552,CNP0429926,CNP0270914,CNP0111302,CNP0106303,CNP0338342,CNP0087310,CNP0252938,CNP0425778,CNP0183750,CNP0015970,CNP0284901,CNP0408810,CNP0110250,CNP0291649,CNP0203365,CNP0112275,CNP0164373,CNP0233507,CNP0322700,CNP0161618,CNP0250602,CNP0092470,CNP0413017,CNP0302863,CNP0289502,CNP0164156,CNP0108561,CNP0175059,CNP0198169,CNP0327528,CNP0155504,CNP0156990,CNP0248887,CNP0108153,CNP0272542,CNP0111076,CNP0189549
C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C13H22N6O2,C17H26O4,C17H26O4,C13H22N6O2,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C15H24N3O3+,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C18H22N4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3,InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h10-11,21,28H,3-9,12-20H2,1-2H3,InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3,InChI=1S/C26H42O4/c1-5-9-11-15-21(7-3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(8-4)16-12-10-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3,InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3,InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3,InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-18-23(28)19-26(30-24)20-25(29-21-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3,InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(29-2)22-25(23)27/h17-20,22,27H,3-16,21H2,1-2H3,InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3,InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(29)20-18-23-17-19-24(27)25(28)22-23/h17-20,22,27-28H,2-16,21H2,1H3,InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)30-21-16-17-23-19-20-24(27)25(22-23)29-2/h16-17,19-20,22,27H,3-15,18,21H2,1-2H3,InChI=1S/C26H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-25(29-22(3)27)21(2)26(20-24)30-23(4)28/h19-20H,5-18H2,1-4H3,InChI=1S/C26H42O4/c1-3-4-9-17-24(28)18-13-7-5-6-12-16-23(25(21(2)27)26(29)30)20-19-22-14-10-8-11-15-22/h8,10-11,13-15,18,21,23-25,27-28H,3-7,9,12,16-17,19-20H2,1-2H3,(H,29,30),InChI=1S/C26H42O4/c1-17(2)29-24-15-20(16-28-19(4)27)22(30-24)11-10-21-18(3)9-12-23-25(5,6)13-8-14-26(21,23)7/h16-17,21-24H,3,8-15H2,1-2,4-7H3,InChI=1S/C26H42O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h6-7,15-18,20-23,27-29H,8-14H2,1-5H3,InChI=1S/C26H42O4/c1-15(28)22-16(14-27)26(6)20(12-17(22)29)25(5)11-8-18-23(2,3)9-7-10-24(18,4)19(25)13-21(26)30/h14,16-22,29-30H,7-13H2,1-6H3,InChI=1S/C26H42O4/c1-15(2)6-7-16(3)18-8-9-19-23(18,4)12-11-20-24(5)13-10-17(27)14-25(24,29)21(28)22-26(19,20)30-22/h6,16-22,27-29H,7-14H2,1-5H3,InChI=1S/C26H42O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-22,27-28,30H,8-14H2,1-5H3,InChI=1S/C26H42O4/c1-23(2)11-7-12-24(3)16(23)10-13-25(4)17-9-8-15-20(21(28)30-22(15)29-6)26(17,5)19(27)14-18(24)25/h8,16-22,27-28H,7,9-14H2,1-6H3,InChI=1S/C22H38N6O2/c1-30-14-13-27(16-20-5-4-12-26-11-3-2-6-21(20)26)22(29)19-9-7-18(8-10-19)15-28-17-23-24-25-28/h17-21H,2-16H2,1H3,InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3,InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-18,20-22,27,29H,7-13H2,1-6H3,InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(28)23-27/h3-4,6-7,9-10,12-13,15-16,25,27-28H,2,5,8,11,14,17-24H2,1H3,InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-21,27-28H,7-13H2,1-6H3,InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3,InChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3,InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3,InChI=1S/C26H42O4/c1-15-6-11-26(29-14-15)13-20-23(30-26)22(28)21-18-5-4-16-12-17(27)7-9-24(16,2)19(18)8-10-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3,InChI=1S/C26H42O4/c1-15-10-23(28)26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-11-17(27)6-8-24(16,2)19(18)7-9-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3,InChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28),InChI=1S/C26H42O4/c1-20(11-8-9-16-23-14-6-5-7-15-23)12-10-13-21(2)18-26(4)19-22(3)24(29-30-26)17-25(27)28/h5-7,14-15,20-22,24H,8-13,16-19H2,1-4H3,(H,27,28),InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3,InChI=1S/C26H42O4/c1-15(27)17-8-12-26(7)22(17)18(29)14-20-24(5)11-10-21(30-16(2)28)23(3,4)19(24)9-13-25(20,26)6/h17-22,29H,8-14H2,1-7H3,InChI=1S/C24H39N3O3/c1-22(2)20-5-6-24(30-22,15-23(20,26)7-8-28)19-11-17(10-18(12-19)14-29)9-16-3-4-21(25)27-13-16/h3-4,13,17-20,28-29H,5-12,14-15,26H2,1-2H3,(H2,25,27)/p+1,InChI=1S/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3,InChI=1S/C26H42O4/c1-14-6-9-26(29-13-14)15(2)24-23(30-26)12-20-18-5-4-16-10-21(27)22(28)11-19(16)17(18)7-8-25(20,24)3/h14-24,27-28H,4-13H2,1-3H3,InChI=1S/C26H42O4/c1-15-6-9-26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-10-17(27)11-23(28)25(16,3)19(18)7-8-24(20,21)2/h15-23,27-28H,4-14H2,1-3H3,InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3,InChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3,InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28),InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29),InChI=1S/C26H42O4/c27-26(28)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23-19-20-24-25(21-23)30-22-29-24/h19-21H,1-18,22H2,(H,27,28)
418.308309824,418.308309824,418.308309824,418.308309824,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.308309824,418.308309824,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.3056244560001,418.308309824,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.308309824,418.308309824,418.308309824,418.308309824,418.3064185600901,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993
CNP0261740,CNP0258076,CNP0376016,CNP0143078,CNP0174112,CNP0182183,CNP0372200,CNP0246605,CNP0286627,CNP0216958,CNP0182300,CNP0230212,CNP0416759,CNP0292472,CNP0149211,CNP0214932,CNP0427627,CNP0177768,CNP0434403,CNP0396203,CNP0131259,CNP0427420,CNP0322322,CNP0226753,CNP0191252,CNP0312985,CNP0074715,CNP0244569,CNP0205198,CNP0181677,CNP0189478,CNP0329889,CNP0319242,CNP0109015,CNP0362038,CNP0075094,CNP0358407,CNP0318645,CNP0063972,CNP0001675,CNP0197424,CNP0405133
C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C22H38N6O2,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C24H40N3O3+,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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CNP0184363,CNP0276130,CNP0317656,CNP0299628,CNP0078158,CNP0053443,CNP0153576,CNP0394537,CNP0018469,CNP0189076,CNP0356558,CNP0430643,CNP0429152,CNP0427428,CNP0250832,CNP0398888,CNP0427984,CNP0330250,CNP0282445,CNP0199361,CNP0307592,CNP0303195,CNP0018049,CNP0234485,CNP0156038,CNP0276987,CNP0124334,CNP0431583,CNP0208809,CNP0284610,CNP0252176,CNP0144826,CNP0158088,CNP0244696,CNP0357914,CNP0204072,CNP0430813,CNP0116860,CNP0276624,CNP0051167
C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C24H44N6O2,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C26H46N3O3+
nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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CNP0210932,CNP0169160,CNP0409254,CNP0264849,CNP0165801,CNP0268068,CNP0279141,CNP0159378,CNP0136542,CNP0122200,CNP0342569,CNP0205704,CNP0400501,CNP0411670,CNP0227862,CNP0151149,CNP0232583,CNP0395308,CNP0394643,CNP0087104,CNP0312081,CNP0250646,CNP0192888,CNP0347881,CNP0343736,CNP0071639,CNP0332140,CNP0228836,CNP0120364,CNP0110971,CNP0190811,CNP0130060,CNP0327908,CNP0234168,CNP0302796,CNP0294782,CNP0314204,CNP0250923,CNP0120218,CNP0144655,CNP0133635,CNP0231594,CNP0433074,CNP0323972,CNP0310683,CNP0176556,CNP0254534,CNP0293067,CNP0399974,CNP0197689,CNP0237037,CNP0399928,CNP0257980,CNP0351070,CNP0246932,CNP0086506,CNP0120347,CNP0384840,CNP0225552,CNP0314980,CNP0265066,CNP0331512,CNP0266031,CNP0428493,CNP0111302,CNP0075234,CNP0259804,CNP0408810,CNP0338342,CNP0314460,CNP0270914,CNP0429491,CNP0112275,CNP0087310,CNP0371724,CNP0202552,CNP0429926,CNP0169658,CNP0436383,CNP0282970,CNP0128713,CNP0435994,CNP0333708,CNP0164156,CNP0120200,CNP0196762,CNP0110250,CNP0292596,CNP0157601,CNP0302863,CNP0238116,CNP0086528,CNP0356636,CNP0196414,CNP0106303,CNP0072307,CNP0092470,CNP0161618,CNP0257040,CNP0203365,CNP0183750,CNP0284901,CNP0425778,CNP0252938,CNP0015970,CNP0291649,CNP0250602,CNP0272542,CNP0233507,CNP0322700,CNP0108153,CNP0164373,CNP0413017,CNP0175059,CNP0108561,CNP0289502,CNP0198169,CNP0156990,CNP0155504,CNP0111076,CNP0248887,CNP0327528,CNP0189549
C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C13H22N6O2,C17H26O4,C13H22N6O2,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C15H24N3O3+,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C18H22N4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4,C17H26O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1.0,0.8385938183512605,0.8372993264051753,0.8186885123244801,0.8449403842506193,0.8506587974704694,0.8421844003584162,0.877288549557216,0.8471835409522711,0.7986458549190086,0.7944577076079111,0.7961031080763407,0.7162353260845764,0.7163158448838463,0.651576811411326,0.7335426496327478,0.6088432095017724,0.6596054163949825,0.651976659718133,0.6421496800198012,0.7023543516757503,0.6908578300739588,0.5570180796493959,0.6968457510388816,0.609329396999822,0.6259218708178657,0.6201844063489951,0.5300953151493506,0.513909117419405,0.5862480441091282,0.6182385881664005,0.5994423417076211,0.5274057302480437,0.6216656596909443,0.6210779826660263,0.504663524084912,0.5048221478793115,0.5459829497159616,0.5652284340751677,0.5657853944508068,0.5770979490708431,0.5870495789387572,0.6423041176202557,0.6311660141362614,0.5728357021421769,0.6028125208809819,0.599940181461595,0.6328201552219681,0.5869770992949708,0.5181742873272144,0.5206255629146725,0.5150195492810695,0.6090283588086952,0.579631370976833,0.5583460692398621,0.4036156187612831,0.46597376492973985,0.45377748960022407,0.5215452458904853,0.5077622097912547,0.6077896210528276,0.573005105334686,0.5263923067844657,0.5351131432034362,0.5868769653828049,0.6198409876514538,0.5671856138628898,0.8433117427502254,0.3790184830532915,0.5185191844810962,0.5044974014308314,0.5625947999265909,0.552858118628112,0.5307854191714987,0.39756854823930793,0.6129006539769053,0.493720097990524,0.6128420022865849,0.4973804154826963,0.5065956149410835,0.5628914879931156,0.5657108360969666,0.5774690874280413,0.41909077242483794,0.35406490743131125,0.5837160351428284,0.4176809892946805,0.3824024580030793,0.5095440128808048,0.3694632525138037,0.5073897945393583,0.434357304342498,0.5413568878705579,0.519792979331872,0.6651965321201481,0.5045392000835673,0.511798594816638,0.6315971659427619,0.6519894000563745,0.500443509366727,0.49934859988258373,0.4614285311029249,0.45936502438557275,0.40452737290590457,0.31324505930812807,0.48639609451074517,0.4687967963581639,0.4616688283678867,0.47276793749915774,0.47276793749915774,0.3606532548500536,0.47919899685239525,0.3780203894819627,0.49487624621364434,0.5195108910131436,0.44794225702627377,0.35114272752214953,0.4278358485050255,0.4709882339760385,0.4268169599751769,0.4267136536573654,0.3664904406387914,0.4152034903475175
1.0,0.8416040300090948,0.5301769461822273,0.4948451941699313,0.472741809325823,0.469451483793671,0.4686872601646,0.4514111201831084,0.4513061515614697,0.4507236629283755,0.4487975650819484,0.4448462479579971,0.429373864051236,0.4061885413772063,0.3930920506968176,0.3752330605561781,0.3437208249693392,0.2939469881059977,0.2911738488671573,0.2845503396373108,0.2675026797280241,0.257972776034378,0.2567159923320936,0.2201318980628283,0.218701981133532,0.218701981133532,0.2139902765832338,0.1991311689622475,0.1918071022957488,0.1835692023336685,0.1819398333105197,0.18088452829741,0.1581329098884338,0.1552523718913038,0.1249110344891634,0.0891912642903088,0.0821053858257057,0.0689714165475161,0.0572992934160135,0.0204638115011715
InChI=1S/C12H26N2O4S/c1-4-7-19(16,17)13-10-9-18-11(12(10)15)8-14(5-2)6-3/h10-13,15H,4-9H2,1-3H3,InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18),InChI=1S/C20H22O2/c1-15(2)8-10-17-14-18(11-13-20(17)22)19(21)12-9-16-6-4-3-5-7-16/h3-8,11,13-14,22H,9-10,12H2,1-2H3,InChI=1S/C20H22O2/c1-14(2)18-13-17-19(21-3)11-16(12-20(17)22-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,1,9-10,13H2,2-3H3,InChI=1S/C20H22O2/c1-15-8-11-18-19(21-2)12-17(13-20(18)22-14-15)10-9-16-6-4-3-5-7-16/h3-8,12-13H,9-11,14H2,1-2H3,InChI=1S/C20H22O2/c1-20(2)12-11-18-16(10-9-15-7-5-4-6-8-15)13-17(21-3)14-19(18)22-20/h4-8,11-14H,9-10H2,1-3H3,InChI=1S/C20H22O2/c1-20-12-16(20)19-17(21-2)10-15(11-18(19)22-13-20)9-8-14-6-4-3-5-7-14/h3-7,10-11,16H,8-9,12-13H2,1-2H3,InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3,InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3,InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3,InChI=1S/C20H22O2/c1-5-6-16-12-18-14(3)20(22-19(18)11-13(16)2)15-7-9-17(21-4)10-8-15/h5,7-12,14,20H,1,6H2,2-4H3,InChI=1S/C15H22N2O4/c1-3-6-21-10-4-5-16-12(7-10)15(19)17-9-11(20-2)8-13(17)14(16)18/h3,10-13H,1,4-9H2,2H3,InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3,InChI=1S/C20H22O2/c1-5-6-15-8-10-18-17(11-15)14(3)20(22-18)16-9-7-13(2)19(12-16)21-4/h5-12,14,20H,1-4H3,InChI=1S/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19),InChI=1S/C20H22O2/c1-12(15-2-4-17(21-15)13-10-19(13)6-7-19)16-3-5-18(22-16)14-11-20(14)8-9-20/h2-5,12-14H,6-11H2,1H3,InChI=1S/C20H22O2/c1-4-5-11-18-15-16(2)13-14-19(18)17(3)10-8-6-7-9-12-20(21)22/h4-11,13-15H,1,12H2,2-3H3,(H,21,22),InChI=1S/C20H22O2/c1-13(2)9-11-17-18(12-10-14(3)4)20(22)16-8-6-5-7-15(16)19(17)21/h5-10H,11-12H2,1-4H3,InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20),InChI=1S/C15H22N2O4/c1-17(13(14(18)19)9-5-6-10-16)15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,18,19),InChI=1S/C15H22N2O4/c1-16-13(14(18)19)9-5-6-10-17-15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3,(H,17,20)(H,18,19),InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18),InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5-12,14H,2,13H2,1,3-4H3,InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5,7-12,14H,1-2,6,13H2,3-4H3,InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3,InChI=1S/C15H22N2O4/c1-19-10-4-2-9(3-5-10)6-7-17-13-14(18)12(16)11-8-20-15(13)21-11/h2-5,11-15,17-18H,6-8,16H2,1H3,InChI=1S/C15H22N2O4/c1-10(18)16-8-14-15(19)13(9-21-14)17-7-11-3-5-12(20-2)6-4-11/h3-6,13-15,17,19H,7-9H2,1-2H3,(H,16,18),InChI=1S/C20H22O2/c1-4-5-15-10-17(22-3)11-19-13(2)18(12-20(15)19)14-6-8-16(21)9-7-14/h4,6-11,13,18,21H,1,5,12H2,2-3H3,InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3,InChI=1S/C20H22O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3,InChI=1S/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2,InChI=1S/C15H22N2O4/c1-11-7-13(18)14(20-2)9-17(11)10-15(19)16-8-12-3-5-21-6-4-12/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,19),InChI=1S/C15H22N2O4/c1-3-4-5-6-10-17(16-12(2)18)14(19)8-7-13-9-11-21-15(13)20/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,16,18),InChI=1S/C15H22N2O4/c1-9(2)12(15(20)21)17-14(19)13(18)11(16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C20H22O2/c1-15(21)18-12-13-20(14-19(18)22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,22H,12-14H2,1H3,InChI=1S/C15H22N2O4/c1-10-4-3-5-14(17-10)21-9-15(8-16-11(2)18)6-12(19)13(20)7-15/h3-5,12-13,19-20H,6-9H2,1-2H3,(H,16,18),InChI=1S/C17H25ClNO/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19/h6-9,15,17,20H,1-5,10-13H2/q+1,InChI=1S/C15H22N2O4/c18-12-5-2-8-16-9-3-7-15(21,14(16)20)10-17-11(12)4-1-6-13(17)19/h11,21H,1-10H2
294.161328312,294.157957184,294.161979944,294.161979944,294.161979944,294.161979944,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.157957184,294.157957184,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.157957184,294.157957184,294.161979944,294.157957184,294.16191852009,294.157957184
CNP0220440,CNP0155452,CNP0358810,CNP0108045,CNP0397017,CNP0145417,CNP0340076,CNP0103155,CNP0140832,CNP0172757,CNP0273316,CNP0135666,CNP0151778,CNP0140754,CNP0354654,CNP0312886,CNP0318090,CNP0350849,CNP0351246,CNP0197848,CNP0246691,CNP0041433,CNP0356676,CNP0212336,CNP0162551,CNP0192363,CNP0327131,CNP0163445,CNP0065084,CNP0400680,CNP0284252,CNP0136742,CNP0365066,CNP0296257,CNP0119530,CNP0262310,CNP0069558,CNP0012550,CNP0386871,CNP0209251
C12H26N2O4S,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C20H22O2,C15H22N2O4,C17H25ClNO+,C15H22N2O4
nan,nan,nan,nan,Stilbenes,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=S(=O)(NC1COC(CN(CC)CC)C1O)CCC,O=C(C=CC1=CC(OC)=C(O)C(OC)=C1)NCCCCN,O=C(C1=CC=C(O)C(=C1)CC=C(C)C)CCC=2C=CC=CC2,O(C=1C=C(C=C2OC(C(=C)C)CC12)CCC=3C=CC=CC3)C,O(C=1C=C(C=C2OCC(=CCC12)C)CCC=3C=CC=CC3)C,O(C=1C=C2OC(C=CC2=C(C1)CCC=3C=CC=CC3)(C)C)C,O(C=1C=C(C=C2OCC3(C)CC3C12)CCC=4C=CC=CC4)C,OC=1C=C(O)C(=CC1CC=CC=2C=CC=CC2)CC=C(C)C,O=C(O)C(NC(=O)C(N)CC(C)C)CC1=CC=C(O)C=C1,OC1=CC(C=CC=2C=CC=CC2)=CC(OC)=C1CC=C(C)C,OC=1C=C(OC)C(=C(C=CC=2C=CC=CC2)C1)CC=C(C)C,O(C1=CC=C(C=C1)C2OC=3C=C(C(=CC3C2C)CC=C)C)C,O=C1N2CCC(OCC=C)CC2C(=O)N3CC(OC)CC13,O=C1C=C(C(=O)C=2C=CC=CC12)CC=C(C)CCC=C(C)C,O(C1=CC(=CC=C1C)C2OC3=CC=C(C=CC)C=C3C2C)C,O=C(OC)C(NC(=O)NCC1=CC=C(OC)C=C1)C(C)C,O1C(=CC=C1C2CC32CC3)C(C=4OC(=CC4)C5CC65CC6)C,O=C(O)CC=CC=CC=C(C1=CC=C(C=C1C=CC=C)C)C,O=C1C=2C=CC=CC2C(=O)C(=C1CC=C(C)C)CC=C(C)C,O=C(O)C(NC(=O)NCCC1=CC=C(OC)C=C1)C(C)C,O=C(OCC=1C=CC=CC1)N(C)C(C(=O)O)CCCCN,O=C(OCC=1C=CC=CC1)NCCCCC(NC)C(=O)O,O=C(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)CC(C)C,O=C1OC(NC(=O)CCCCC)=C(C(=O)C2N1CCC2)C,O(C1=CC=C(C=C1)CC(=C)C2=CC(=CC=C2OC)C=CC)C,O(C1=CC=C(C=C1)CC(=C)C2=CC(=CC=C2OC)CC=C)C,O(C1=CC=C(C=C1)C=CCCC=CC2=CC=C(OC)C=C2)C,OC1C(N)C2OC(OC2)C1NCCC3=CC=C(OC)C=C3,O=C(NCC1OCC(NCC2=CC=C(OC)C=C2)C1O)C,OC1=CC=C(C=C1)C2CC=3C(=CC(OC)=CC3C2C)CC=C,O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)C#C)C3CC2)CC1,O(C1=CC=C(C=C1C=2C=CC(OC)=C(C2)CC=C)CC=C)C,OCCOCC(O)COC=1C=CC=2NC=C(C2C1)CCN,O=C1C=C(N(C=C1OC)CC(=O)NCC2CCOCC2)C,O=C1OCC=C1CCC(=O)N(C=CCCCC)NC(=O)C,O=C(O)C(NC(=O)C(O)C(N)CC=1C=CC=CC1)C(C)C,O=C(C)C1CCC(C=2C=CC=CC2)(C=3C=CC=CC3)CC1O,O=C(NCC1(COC=2N=C(C=CC2)C)CC(O)C(O)C1)C,ClC1=CC=C(C=C1)C[N+]23CCCCC3C(CO)CCC2,O=C1N2CC3(O)C(=O)N(CCCC(=O)C2CCC1)CCC3
1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075
1.0,0.8851283647927257,0.6656357907918022,0.6457203157917477,0.6236087524451079,0.6181528565984692,0.6240209440630715,0.6022958834757026,0.6143131093155411,0.6041071190730896,0.6019112623864241,0.6057303327128799,0.6050590862361438,0.5847310324853393,0.5684707577752734,0.5583063772381197,0.523540987851277,0.49847902890919954,0.4977313813637913,0.4907332349029365,0.48721075087380517,0.48062929764625756,0.47788015334705375,0.4477802722706767,0.4368652573421344,0.43674075852076466,0.4362456356947479,0.4371255607848255,0.4259243199863633,0.42182259188340426,0.5094410509700905,0.408552171015887,0.3978998931829949,0.3935762573986654,0.40382773454546905,0.35331667733723615,0.3868095490885434,0.3317668831113429,0.3282272416746393,0.3038105162448453
1.0
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CCMSLIB00003135966
Benzene and substituted derivatives
CCOC(=O)C1=CC=CC=C1C(=O)OCC
1026
1.0
1.0,0.970340758785218,0.2498634724706875,0.1228595574041752,0.1174063234790319,0.0,0.0,0.0,0.0
InChI=1S/C28H42N2O4/c1-3-4-9-21-18-27(32)34-28-23(21)12-13-26(31)24(28)20-29(14-8-17-33-2)19-22-10-7-16-30-15-6-5-11-25(22)30/h12-13,18,22,25,31H,3-11,14-17,19-20H2,1-2H3,InChI=1S/C28H42N2O4/c1-4-9-21-17-26(31)34-28-20(2)27(32)23(16-24(21)28)19-29(12-8-15-33-3)18-22-10-7-14-30-13-6-5-11-25(22)30/h16-17,22,25,32H,4-15,18-19H2,1-3H3,InChI=1S/C28H42N2O4/c1-19(2)24-13-22(14-26(32)30(6)18-21-10-8-7-9-11-21)20(3)12-23(24)17-29-25(31)15-28(4,5)16-27(33)34/h7-12,19,22-24H,13-18H2,1-6H3,(H,29,31)(H,33,34),InChI=1S/C28H42N2O4/c1-18(27(33)30-15-11-20-7-5-6-8-21(20)17-30)22-9-13-28(3)14-10-23(19(2)25(28)26(22)32)29-24(31)12-16-34-4/h5-8,18-19,22-23,25-26,32H,9-17H2,1-4H3,(H,29,31),InChI=1S/C28H42N2O4/c1-18(2)10-11-19(20-13-15-33-27(3,4)16-20)12-14-30-26(32)24(25(29)31)22-17-28(30,5)34-23-9-7-6-8-21(22)23/h6-9,18-20,22,24H,10-17H2,1-5H3,(H2,29,31),InChI=1S/C28H42N2O4/c1-17(26(32)29-20-7-5-6-8-20)22-13-15-28(3)16-14-23(18(2)24(28)25(22)31)30-27(33)19-9-11-21(34-4)12-10-19/h9-12,17-18,20,22-25,31H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,33),InChI=1S/C28H42N2O4/c1-18(27(33)29-20-9-7-8-10-20)22-13-15-28(3)16-14-23(19(2)25(28)26(22)32)30-24(31)17-34-21-11-5-4-6-12-21/h4-6,11-12,18-20,22-23,25-26,32H,7-10,13-17H2,1-3H3,(H,29,33)(H,30,31),InChI=1S/C29H38N6/c1-33(2)27-30-28(34(23-15-7-3-8-16-23)24-17-9-4-10-18-24)32-29(31-27)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-4,7-10,15-18,25-26H,5-6,11-14,19-22H2,1-2H3,InChI=1S/C28H42N2O4/c1-18(27(33)30-16-6-5-7-17-30)22-12-14-28(3)15-13-23(19(2)24(28)25(22)31)29-26(32)20-8-10-21(34-4)11-9-20/h8-11,18-19,22-25,31H,5-7,12-17H2,1-4H3,(H,29,32)
470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.315795216,470.314457824
CNP0412186,CNP0411533,CNP0015482,CNP0262083,CNP0411122,CNP0029359,CNP0034635,CNP0070810,CNP0337058
C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C29H38N6,C28H42N2O4
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC2=C(C=CC(O)=C2CN(CCCOC)CC3CCCN4CCCCC43)C(=C1)CCCC,O=C1OC2=C(C=C(C(O)=C2C)CN(CCCOC)CC3CCCN4CCCCC43)C(=C1)CCC,O=C(O)CC(C)(C)CC(=O)NCC1C=C(C)C(CC(=O)N(C)CC=2C=CC=CC2)CC1C(C)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)N3CC=4C=CC=CC4CC3)C)CCOC,O=C(N)C1C(=O)N(CCC(CCC(C)C)C2CCOC(C)(C)C2)C3(OC=4C=CC=CC4C1C3)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CCCC3)C)C4=CC=C(OC)C=C4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CCCC3)C)COC=4C=CC=CC4,N=1C(=NC(=NC1N(C)C)N(C2CCCCC2)C3CCCCC3)N(C=4C=CC=CC4)C=5C=CC=CC5,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)N3CCCCC3)C)C4=CC=C(OC)C=C4
1061,1061,1061,1061,1061,1061,1061,1061,1061
1.0,0.9800255267436416,0.5194333063898106,0.4268830570287451,0.4168270878138696,0.3463551407209261,0.3508727884947437,0.3311901106599689,0.3536973232614075
1.0,0.9771316139380736,0.9494630773853726,0.8941691580614219,0.8662141077092469,0.8633630459267131,0.8453807787615198,0.8373873168875233,0.8373873168875233,0.8372470189701032,0.8274963036325629,0.8109567133241995,0.7860272235333422,0.7378594153755388,0.7310258115037805,0.7152896900496265,0.7120108822164317,0.6925737589485688,0.6756937835529262,0.6697382207830544,0.6451588560575284,0.639808734861578,0.5765859984507783,0.5600227246617305,0.5418041494693019,0.4966371517599884,0.449578921596012,0.1298997440451
InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15),InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3,InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3,InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16),InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3,InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3,InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3,InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3,InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3,InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3,InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17)
244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.16879664
CNP0162114,CNP0103338,CNP0281589,CNP0102423,CNP0293651,CNP0131196,CNP0169634,CNP0198454,CNP0247654,CNP0436213,CNP0339550,CNP0276425,CNP0191221,CNP0223028,CNP0083932,CNP0352000,CNP0191183,CNP0249497,CNP0004933,CNP0277444,CNP0103276,CNP0382213,CNP0388536,CNP0174241,CNP0261615,CNP0179461,CNP0076707,CNP0422768
C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C14H20N4
Fatty Acyls,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan
O=C(O)CCCCCCCCCCC(=O)OC,OC1(O)C=C(C)C(CCC(O)(O)C)C(C)(C)C1,O=C(OC)CC(O)CCCCCCCC(=O)C,O=C(OC)CCCC(O)C=CCC(O)CCC,O=C(OCCO)OC1CC(C)CCC1C(C)C,O=C(O)C(C)C1OC(CC1)C(C)C(O)CCC,O=C1OCC(CO)C1C(O)CCCCCCC,O=C1OCC(CO)C1C(O)CCCCC(C)C,O=C1OC(CO)CC1C(O)CCCCC(C)C,O=C(OC)C=CCC(O)CCCCCC(O)C,O=C1OCC(OC)C1C(O)CCCCC(C)C,O=C(OC)CCCCCCCCCC(=O)OC,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(C)C,OCC1(C)C(O)CC(O)C(C)C1C=CC(O)C,O=C(C(C)CC)C1C(O)OC(C)C(C)C1CO,O=C(OCC)C(C)C1OC(CC1)CC(O)CC,O=C(OCC)C(C)C(O)C1CCOC(C)(C)C1,OC(C=CC1C(O)(C)C(O)CC(O)C1(C)C)C,O=C(O)CCCC(C(=O)O)CCCCCCC,O=C(O)C(CC(C(=O)O)C(C)CC)C(C)CC,OC(C=C1C(O)(C)CC(O)CC1(C)C)C(O)C,OC(C=CC1(O)C(O)(C)CC(O)CC1(C)C)C,O=C(OCCCC(OC(=O)C)CCCCC)C,O=C(OCC)CCCCCCCC(=O)OCC,OC(C=CC1(O)C(C)C(O)C(O)CC1(C)C)C,O=C(O)C(C)C(C(=O)O)CCCCCCCC,O=C(OC(C)CC)CC(C(=O)OC(C)CC)C,N1=CC=CC=2NC(=NC12)C3CN(CC3)CC(C)C
1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056
1.0,0.004051999473387396,0.004006532289412187,0.003913215037488672,0.0038202328374986475,0.0038377015334030433,0.003805874730174641,0.0037886370551560573,0.003788240188856616,0.0037922173568104324,0.003765053326666689,0.003707877816241788,0.003671494183906746,0.0035360618417952646,0.0035500046355814298,0.0035206987202891613,0.0035034207496242517,0.0034393109810798043,0.003397358294119727,0.003385277149608433,0.0033356218628894613,0.0033259551133240275,0.003206316486428965,0.0031803582241598043,0.0031145635611428313,0.003012399943404973,0.002922249879258345,0.002223517852778763
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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.105921612,244.10915026791
CNP0180117,CNP0123158,CNP0318016,CNP0151467,CNP0073576,CNP0116152,CNP0425899,CNP0277054,CNP0311281,CNP0262478,CNP0078620,CNP0333138,CNP0108472,CNP0232663,CNP0195899,CNP0185184,CNP0211641,CNP0165661,CNP0105055,CNP0112482,CNP0424997,CNP0236321,CNP0144976,CNP0331261,CNP0262868,CNP0329262,CNP0315904,CNP0170056,CNP0264795,CNP0330810,CNP0385409,CNP0338903,CNP0261307,CNP0169280,CNP0232985,CNP0248851,CNP0132885,CNP0294295,CNP0256256,CNP0420585,CNP0337105,CNP0122701,CNP0322719,CNP0257928,CNP0085679,CNP0253074,CNP0138341,CNP0318476,CNP0280472,CNP0116552,CNP0315802,CNP0320520,CNP0347505,CNP0263043,CNP0324687,CNP0195592,CNP0230724,CNP0262498,CNP0071425,CNP0131422,CNP0227950,CNP0245688,CNP0158567,CNP0395722,CNP0255189,CNP0310810,CNP0333421,CNP0279808,CNP0210858,CNP0325203,CNP0181955,CNP0155068,CNP0273440,CNP0311590,CNP0408686,CNP0280304,CNP0290223,CNP0353623,CNP0323701,CNP0125024,CNP0290506,CNP0139736,CNP0364053,CNP0314626,CNP0169262,CNP0179755,CNP0413219,CNP0000092,CNP0238243,CNP0252483,CNP0266325,CNP0412941,CNP0166108,CNP0434829,CNP0105929,CNP0312956,CNP0326783,CNP0219738,CNP0195309,CNP0356607,CNP0410094,CNP0188996,CNP0131983,CNP0077048,CNP0117092,CNP0224910,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0312028,CNP0430416,CNP0158688,CNP0113327,CNP0265886,CNP0279185,CNP0154404,CNP0309212,CNP0180744,CNP0240973,CNP0168587,CNP0182019,CNP0108036,CNP0317380,CNP0296817,CNP0291237,CNP0177458,CNP0252054,CNP0318359,CNP0210548,CNP0323385,CNP0381902,CNP0175031,CNP0233304,CNP0235234,CNP0316812,CNP0407369,CNP0090495,CNP0356213,CNP0184896,CNP0384771,CNP0037472,CNP0254590,CNP0059183,CNP0415627,CNP0353275,CNP0135309,CNP0122278,CNP0276207
C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C10H16N2O5,C13H14N3O2-
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan
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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372,244.105921612,244.105921612,244.105921612,244.105921612,244.109944372,244.105921612
CNP0180117,CNP0318016,CNP0262478,CNP0331261,CNP0151467,CNP0425899,CNP0170056,CNP0420585,CNP0277054,CNP0116152,CNP0232663,CNP0073576,CNP0123158,CNP0311281,CNP0132885,CNP0353623,CNP0108472,CNP0315904,CNP0185184,CNP0322719,CNP0078620,CNP0385409,CNP0424997,CNP0337105,CNP0085679,CNP0330810,CNP0238243,CNP0261307,CNP0144976,CNP0294295,CNP0333421,CNP0169280,CNP0232985,CNP0131422,CNP0280304,CNP0165661,CNP0253074,CNP0211641,CNP0138341,CNP0257928,CNP0333138,CNP0112482,CNP0256256,CNP0071425,CNP0312028,CNP0262868,CNP0329262,CNP0315802,CNP0265886,CNP0155068,CNP0255189,CNP0310810,CNP0262498,CNP0273440,CNP0105055,CNP0252483,CNP0158567,CNP0290506,CNP0311590,CNP0264795,CNP0263043,CNP0195899,CNP0434829,CNP0320520,CNP0347505,CNP0395722,CNP0279808,CNP0139736,CNP0195592,CNP0166108,CNP0227950,CNP0177458,CNP0125024,CNP0325203,CNP0324687,CNP0116552,CNP0280472,CNP0430416,CNP0236321,CNP0230724,CNP0122701,CNP0338903,CNP0408686,CNP0188996,CNP0181955,CNP0266325,CNP0169262,CNP0314626,CNP0248851,CNP0210858,CNP0364053,CNP0318476,CNP0317380,CNP0326783,CNP0323701,CNP0240973,CNP0219738,CNP0410094,CNP0356607,CNP0312956,CNP0113327,CNP0131983,CNP0279185,CNP0117092,CNP0290223,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0195309,CNP0413219,CNP0179755,CNP0158688,CNP0154404,CNP0309212,CNP0245688,CNP0000092,CNP0412941,CNP0291237,CNP0105929,CNP0381902,CNP0224910,CNP0233304,CNP0108036,CNP0175031,CNP0323385,CNP0356213,CNP0077048,CNP0168587,CNP0180744,CNP0090495,CNP0318359,CNP0182019,CNP0252054,CNP0184896,CNP0254590,CNP0384771,CNP0296817,CNP0059183,CNP0276207,CNP0353275,CNP0235234,CNP0316812,CNP0210548,CNP0407369,CNP0037472,CNP0122278,CNP0135309,CNP0415627
C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C13H14N3O2-,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C10H16N2O5,C10H16N2O5,C10H16N2O5,C15H16O3,C10H16N2O5
nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan
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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372
CNP0264795,CNP0338903,CNP0182019,CNP0296817,CNP0144976,CNP0224910,CNP0330810,CNP0037472,CNP0290223,CNP0262868,CNP0329262,CNP0320520,CNP0347505,CNP0000092,CNP0195899,CNP0180744,CNP0407369,CNP0324687,CNP0263043,CNP0122701,CNP0331261,CNP0073576,CNP0168587,CNP0252483,CNP0181955,CNP0238243,CNP0236321,CNP0311590,CNP0085679,CNP0318016,CNP0180117,CNP0318476,CNP0211641,CNP0123158,CNP0430416,CNP0078620,CNP0165661,CNP0253074,CNP0311281,CNP0151467,CNP0315904,CNP0210858,CNP0294295,CNP0108472,CNP0105055,CNP0232985,CNP0116152,CNP0139736,CNP0138341,CNP0158688,CNP0385409,CNP0261307,CNP0277054,CNP0122278,CNP0312028,CNP0280472,CNP0185184,CNP0248851,CNP0257928,CNP0425899,CNP0166108,CNP0240973,CNP0112482,CNP0333138,CNP0195592,CNP0169280,CNP0232663,CNP0158567,CNP0219738,CNP0415627,CNP0314626,CNP0170056,CNP0262498,CNP0131983,CNP0108036,CNP0116552,CNP0315802,CNP0353623,CNP0155068,CNP0255189,CNP0210548,CNP0256256,CNP0395722,CNP0424997,CNP0337105,CNP0230724,CNP0412941,CNP0265886,CNP0105929,CNP0325203,CNP0113327,CNP0177458,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0310810,CNP0059183,CNP0188996,CNP0434829,CNP0125024,CNP0273440,CNP0131422,CNP0420585,CNP0169262,CNP0077048,CNP0356607,CNP0090495,CNP0252054,CNP0291237,CNP0184896,CNP0254590,CNP0384771,CNP0353275,CNP0154404,CNP0309212,CNP0410094,CNP0195309,CNP0227950,CNP0413219,CNP0071425,CNP0245688,CNP0233304,CNP0312956,CNP0364053,CNP0356213,CNP0279808,CNP0408686,CNP0333421,CNP0290506,CNP0322719,CNP0276207,CNP0117092,CNP0323701,CNP0279185,CNP0175031,CNP0317380,CNP0381902,CNP0280304,CNP0179755,CNP0318359,CNP0132885,CNP0262478,CNP0235234,CNP0316812,CNP0323385,CNP0326783,CNP0266325,CNP0135309
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nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,Coumarins and derivatives,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan
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1.0,0.8718849778023346,0.8544422919861191,0.803142013375093,0.747471158016996,0.7419981811084829,0.7419981811084829,0.7224066159163156,0.7156807413936199,0.7054844768496566,0.7010985968086242,0.6836022834852364,0.6836022834852364,0.6832039975322656,0.6807525236188732,0.6797406221350709,0.6336136572375392,0.6288483860786422,0.6204493976329661,0.6204493976329661,0.6204493976329661,0.601715755947638,0.5950242555380068,0.5950242555380068,0.5750461456715382,0.5610841649031697,0.5599764322208944,0.5400953393094969,0.5398729266361257,0.5376001931178582,0.5298199424192009,0.5298199424192009,0.5257953811819835,0.5055581532158958,0.4468213635627241,0.3876742475808739,0.3824679293200793,0.3824679293200793,0.1306031324080442
InChI=1S/C15H20NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3/q+1,InChI=1S/C12H22O4/c1-9(2)12(16-14)6-5-10(3)7-8-15-11(4)13/h10,12,14H,1,5-8H2,2-4H3,InChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-2-3-4-5-11-7-9(12(15)16-11)6-10(14)8-13/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-11(13)16-10-8-6-4-2-3-5-7-9-12(14)15/h2-10H2,1H3,(H,14,15),InChI=1S/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h6,8,10-11,13-14H,2-5,7,9H2,1H3,(H,15,16),InChI=1S/C8H18N6O2/c1-5(11-12-6(9)15)4-8(2,3)14-13-7(10)16/h14H,4H2,1-3H3,(H3,9,12,15)(H3,10,13,16),InChI=1S/C12H22O4/c1-2-5-10(13)6-3-7-11(14)8-4-9-12(15)16/h3,7,10-11,13-14H,2,4-6,8-9H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-10(16-11(2)13)8-6-4-3-5-7-9-12(14)15/h10H,3-9H2,1-2H3,(H,14,15),InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-9(2)10(8-12(14)16-4)6-5-7-11(13)15-3/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3,InChI=1S/C12H22O4/c1-10(13)6-3-2-4-7-11(14)8-5-9-12(15)16/h5,9-11,13-14H,2-4,6-8H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-8(13)12(2,16)5-3-4-9-6-10(9)7-11(14)15/h8-10,13,16H,3-7H2,1-2H3,(H,14,15),InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C15H20NO/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14/h3-7,14,17H,1,8-11H2,2H3/q+1,InChI=1S/C12H22O4/c1-5-6-11(3,15)10(14)12(4)7-8(2)9(13)16-12/h8,10,14-15H,5-7H2,1-4H3,InChI=1S/C12H22O4/c1-5-9(13)8(3)10(14)12(4)6-7(2)11(15)16-12/h7-10,13-14H,5-6H2,1-4H3,InChI=1S/C12H22O4/c1-4-15-12(14)9(3)11-6-5-10(16-11)7-8(2)13/h8-11,13H,4-7H2,1-3H3,InChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-10(14)5-3-2-4-6-11(9-13)7-8-12(15)16/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16),InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1,InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-4-15-11(13)8-6-7-10(3)9-12(14)16-5-2/h10H,4-9H2,1-3H3,InChI=1S/C13H18N4/c1-9(2)17-7-5-10(8-17)12-15-11-4-3-6-14-13(11)16-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,14,15,16),InChI=1S/C12H22O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3,InChI=1S/C12H22O4/c1-2-3-8-6-11(15)12(16-8)10(14)5-7-4-9(7)13/h7-15H,2-6H2,1H3,InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3,InChI=1S/C15H22Si/c1-16(2,3)15(14-11-7-8-12-14)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
230.15394068009,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.149123816,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.15394068009,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.15394068009,230.151809184,230.151809184,230.153146576,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.149077234
CNP0352939,CNP0299288,CNP0369043,CNP0364391,CNP0256330,CNP0087343,CNP0087354,CNP0433239,CNP0238673,CNP0115175,CNP0118107,CNP0302547,CNP0337164,CNP0162328,CNP0427333,CNP0435158,CNP0408372,CNP0236951,CNP0228048,CNP0301867,CNP0326697,CNP0208178,CNP0102493,CNP0418281,CNP0352005,CNP0289167,CNP0214058,CNP0002393,CNP0430634,CNP0112529,CNP0110680,CNP0240427,CNP0010629,CNP0430567,CNP0273203,CNP0183610,CNP0252399,CNP0299759,CNP0414080
C15H20NO+,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C8H18N6O2,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H20NO+,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H20NO+,C12H22O4,C12H22O4,C13H18N4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H22Si
nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O1CC2CC=C(C)C(C2)C1C3=CC=C[N+](=C3)C,O=C(OCCC(C)CCC(OO)C(=C)C)C,O=C1OC(C)CCCCCCC(O)C(O)C1,O=C1OC(CCCCC)CC1CC(O)CO,O=C(O)CCCCCCCCCOC(=O)C,O=C1OC(CO)CC1C(O)CCCC(C)C,O=C1OC(CO)CC1C(O)CCC(C)CC,O=C(O)C=CCCCCCC(O)CC(O)C,O=C(N)NN=C(C)CC(NNC(=O)N)(C)C,O=C(O)CCCC(O)C=CCC(O)CCC,O=C(O)CCCCCCCC(OC(=O)C)C,O=C(OC)CCCCCCCCC(=O)OC,O=C(OC)CCCC(CC(=O)OC)C(C)C,O=C(CCC(=O)C(O)C(O)C)CCCCC,O=C(O)C=CCC(O)CCCCCC(O)C,O=C(O)CC1CC1CCCC(O)(C)C(O)C,OCC1COC2(OCC(CC)CC2)CC1O,O=C(O)C=CC(O)CCCCCCC(O)C,O=C1OCC(CO)C1C(O)CCCC(C)C,O=C1OCC(CO)C1C(O)CCCCCC,O=C1OCC(CO)C1C(O)CCC(C)CC,OC1(C=2C=CC=CC2)C(=C)[N+]3(C)CCC1CC3,O=C1OC(C)(CC1C)C(O)C(O)(C)CCC,O=C1OC(C)(CC1C)C(O)C(C)C(O)CC,O=C(OCC)C(C)C1OC(CC1)CC(O)C,O=C1OC(CCCC(O)CC)C(C)C(O)C1,O=C1OC(CCCCCCC(O)C)C(O)C1,O=C(OCCC)CCCCC(=O)OCCC,O=C(O)C=CC(CO)CCCCCC(O)C,OC(C=1C=CC=2C=CC=CC2C1)C[NH2+]C(C)C,O=C(OCC)CCCCCCC(=O)OCC,O=C(OCC)CCCC(C)CC(=O)OCC,N1=CC=CC=2NC(=NC12)C3CN(CC3)C(C)C,O=C(OC)C(C)C1OC(CC1)CC(O)CC,OC1CC1CC(O)C2OC(CCC)CC2O,O=C(OC(C)C)CCCCC(=O)OC(C)C,O=C(OCC(C)C)CCC(=O)OCC(C)C,O=C(OC(C)(C)C)CCC(=O)OC(C)(C)C,C=1C=CC(=CC1)C(=C2CCCC2)[Si](C)(C)C
947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947,947
1.0,0.0014925402691609154,0.0014809511573999775,0.0014416233879071512,0.0013915331305541761,0.0013896719197694792,0.0013896719197694792,0.00135476222828643,0.0013308155529012473,0.001342702100573069,0.0013528111264634367,0.001324253936874872,0.0013239533512151929,0.0013147704484352367,0.0013214473425037455,0.001311125979585262,0.001274175706814357,0.0012771389848162417,0.0012877726383435427,0.0012877726383435427,0.0012877726383435427,0.001284281602135391,0.001264433913819219,0.001263795334436756,0.0012470778048764395,0.001233464115150227,0.001236123820995306,0.0012121636173608144,0.0012038100977944163,0.0012143704267475613,0.0012044252538872967,0.0012040145324637812,0.0011805617830566084,0.001188628821063308,0.0011211725504206114,0.0010844983977097154,0.0010705963306463302,0.0010687664859692003,0.0008616534516544559
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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372
CNP0330810,CNP0264795,CNP0232663,CNP0195899,CNP0329262,CNP0144976,CNP0311281,CNP0338903,CNP0318016,CNP0085679,CNP0182019,CNP0180117,CNP0211641,CNP0108472,CNP0263043,CNP0262868,CNP0238243,CNP0296817,CNP0078620,CNP0425899,CNP0311590,CNP0320520,CNP0347505,CNP0262478,CNP0322719,CNP0324687,CNP0224910,CNP0181955,CNP0261307,CNP0232985,CNP0331261,CNP0236321,CNP0139736,CNP0315904,CNP0151467,CNP0073576,CNP0116152,CNP0170056,CNP0037472,CNP0132885,CNP0185184,CNP0318476,CNP0158688,CNP0290223,CNP0248851,CNP0240973,CNP0430416,CNP0252483,CNP0123158,CNP0420585,CNP0000092,CNP0407369,CNP0122701,CNP0165661,CNP0112482,CNP0333138,CNP0131422,CNP0253074,CNP0314626,CNP0169262,CNP0395722,CNP0277054,CNP0385409,CNP0169280,CNP0230724,CNP0154404,CNP0309212,CNP0337105,CNP0122278,CNP0412941,CNP0210858,CNP0333421,CNP0116552,CNP0252054,CNP0315802,CNP0191765,CNP0255189,CNP0268551,CNP0285815,CNP0310810,CNP0180744,CNP0285611,CNP0312028,CNP0364053,CNP0410094,CNP0353623,CNP0138341,CNP0424997,CNP0265886,CNP0280472,CNP0294295,CNP0257928,CNP0179755,CNP0077048,CNP0168587,CNP0059183,CNP0323701,CNP0195592,CNP0166108,CNP0356607,CNP0434829,CNP0131983,CNP0262498,CNP0233304,CNP0245688,CNP0184896,CNP0254590,CNP0291237,CNP0384771,CNP0155068,CNP0356213,CNP0125024,CNP0105055,CNP0381902,CNP0188996,CNP0105929,CNP0090495,CNP0175031,CNP0266325,CNP0280304,CNP0279808,CNP0177458,CNP0325203,CNP0408686,CNP0108036,CNP0312956,CNP0256256,CNP0326783,CNP0318359,CNP0290506,CNP0219738,CNP0071425,CNP0279185,CNP0415627,CNP0113327,CNP0158567,CNP0117092,CNP0323385,CNP0210548,CNP0317380,CNP0273440,CNP0195309,CNP0227950,CNP0413219,CNP0353275,CNP0276207,CNP0235234,CNP0316812,CNP0135309
C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C10H16N2O5,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C15H16O3,C13H14N3O2-,C15H16O3,C15H16O3,C15H16O3
nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,Naphthopyrans,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Prenol lipids,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan
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1.0,0.0032670007220430754,0.003191076649317381,0.0031776247021288863,0.003124574267009367,0.0030975924644533626,0.0031246925446940573,0.0030867326710839736,0.0031250971576441866,0.00316045840574432,0.0030989427333613126,0.003918374476547123,0.0030314689881267474,0.00311940676248058,0.0030713905856667298,0.003014036561964387,0.003018706894669368,0.0030681416603661592,0.0030396897681453246,0.0029766758712993914,0.0029640666640138365,0.003000302303881076,0.002943952379355091,0.00292680853387992,0.0029237563407176143,0.002934421000103663,0.002880908319625934,0.002945282653135651,0.002905522300054171,0.0028754196430093143,0.0029629949164141326,0.0028780180032382365,0.0029011295582784882,0.0028284927164112118,0.002828364943080443,0.0028373396373083896,0.0028353239562375686,0.002826869567329014,0.002787982932915149,0.002806464410640617,0.0028538677054928776,0.00285433891226559,0.0028589529177148743,0.002736597747810884,0.0027453207436435433,0.002812429901350115,0.002766675798615206,0.002747363236071938,0.0028336198637864693,0.002792713691707672,0.0027273745476579033,0.0026807334265436964,0.002728663444628789,0.0027932831174868953,0.002759425741754495,0.002769669932872927,0.002619894216248415,0.002641617825082397,0.00266560037342835,0.002661451352449053,0.0025675251902078653,0.002618600654508175,0.0025996499900478066,0.0026198356899239726,0.0026944901781508074,0.0025946358526204518,0.002597829569893478,0.00258144521639103,0.002538324433808357,0.0026817877801942774,0.0026355205629604453,0.0025574893763109273,0.0025450067267256808,0.002516490562615778,0.002523957842370162,0.0025244433648403497,0.00250361760267807,0.00252029277324897,0.0025215608201182827,0.002518587951149155,0.0024612720997175316,0.00251517222074656,0.0025206457661660167,0.0025099658357918228,0.0024791214228663465,0.002481914784616493,0.002487866012697023,0.002579261541687896,0.0024655103413297784,0.0025745639907910935,0.0024739213415600485,0.0025511672090327126,0.0025249023760248136,0.0025359991994147973,0.0024161682027348764,0.0024465960699215005,0.0025111281719085265,0.0024835607692797,0.0024438125692010904,0.002419226126991784,0.0023595810806164926,0.0024126394721772308,0.0024754071751171927,0.0023497928169161535,0.0023614692242953845,0.0023788669653966813,0.0023795270212297183,0.002369051177311678,0.002378482627169035,0.0023712035873222144,0.0023408863354100868,0.0023152687031756623,0.0023693923555433488,0.0022810481549830498,0.0023132274266445215,0.0022919984725701327,0.0023050715520022053,0.0023415125033527467,0.0023001644035935843,0.002255509866032676,0.0023808806438213054,0.0022518416131380717,0.0023507778805780034,0.0023665055368987586,0.002241618407149611,0.002264325859085448,0.0023056384178694227,0.0022737968342586576,0.0022120909777331634,0.002275273261822297,0.0022370380933530664,0.002240331829977689,0.002237847406776069,0.0021596399563282138,0.002204471568673101,0.002269297843819689,0.0021708125515727938,0.002199174702577861,0.002106738604894204,0.0022314654889852583,0.0021181303884025794,0.0022385932692781272,0.00223741042737057,0.0022414213883985333,0.0020671829549301175,0.002025363186499498,0.002028616585748171,0.002016508999222925,0.0019689909754450684
1.0,0.9944809776060434,0.988502662996788,0.9743786672027932,0.973008510773102,0.7047201672611405,0.6934351749144863,0.6775486550194976
InChI=1S/C39H59N3O4/c1-27(2)19-24-35-30(26-45-3)20-22-31(42-39(40)41)14-10-18-34-29(21-23-32(43)15-7-6-13-28-11-4-5-12-28)25-36(38(44)37(34)35)46-33-16-8-9-17-33/h7,15,25,27-28,30-31,33,35,44H,4-6,8-9,11-14,16-17,19-24,26H2,1-3H3,(H4,40,41,42),InChI=1S/C40H59NO5/c1-29(2)12-9-13-30(3)14-10-17-34(37(44)20-19-32-15-7-6-8-16-32)35-22-24-40(38(35)45)36(18-11-27-42)33(31(4)28-43)21-23-39(40,46)25-26-41-5/h6-8,10,12,14-17,28,35-38,41-42,44-46H,3,9,11,13,18-27H2,1-2,4-5H3,InChI=1S/C40H59NO5/c1-10-11-24(19-29(43)35-37(4,5)46-35)33-28-12-13-32-38(6)20-27(25-16-23(22-41-9)17-26(42)18-25)34(45)36(2,3)31(38)14-15-39(32,7)40(28,8)21-30(33)44/h16-18,24,27,29,31-32,35,41-43H,10-15,19-22H2,1-9H3,InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3,InChI=1S/C39H59N3O4/c1-26-15-17-29-24-30(19-20-42-39(40)41)35(25-45-2)37(33(29)21-26)34-22-28(23-36(38(34)44)46-32-13-7-8-14-32)16-18-31(43)12-6-5-11-27-9-3-4-10-27/h6,12,22-24,26-27,30,32-33,35,37,44H,3-5,7-11,13-21,25H2,1-2H3,(H4,40,41,42),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38)
633.4505573680001,633.4393239880001,633.4393239880001,633.4393239880001,633.4505573680001,633.4369546379999,633.4369546379999,633.4369546379999
CNP0423597,CNP0367291,CNP0088525,CNP0396875,CNP0420806,CNP0077013,CNP0037237,CNP0022980
C39H59N3O4,C40H59NO5,C40H59NO5,C40H59NO5,C39H59N3O4,C33H64NO8P,C33H64NO8P,C33H64NO8P
nan,nan,nan,nan,nan,nan,nan,nan
O=C(C=CCCC1CCCC1)CCC2=CC(OC3CCCC3)=C(O)C4=C2C#CCC(N=C(N)N)CCC(COC)C4CCC(C)C,O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)C)C(O)CCC=3C=CC=CC3)C2O)C1CCCO)C,O=C1C(=C2CCC3C4(C)CC(C=5C=C(O)C=C(C5)CNC)C(=O)C(C)(C)C4CCC3(C)C2(C)C1)C(CCC)CC(O)C6OC6(C)C,O=C1OC2(C=C1N(C)C(CC3=CC=C(O)C=C3)C(O)CCC=CC(C)CC(C)CC)CCC(=C)C(C2)C(C(=O)CCC=C(C)C)C,O=C(C=CCCC1CCCC1)CCC2=CC(OC3CCCC3)=C(O)C(=C2)C4C5C(=CC(CCN=C(N)N)C4COC)CCC(C)C5,O=C(OCC(OC(=O)CCCCCCCC=CC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC
1235,1235,1235,1235,1235,1235,1235,1235
1.0,0.05557124300624126,0.05043311976802248,0.049808838945004576,0.0496244547311893,0.04644945342421155,0.046184128864091914,0.045810616523676455
1.0
InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)
727.5879759740001
CNP0081829
C42H82NO6P
nan
O=C(NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCC
1799
1.0
1.0,0.9440274168082888,0.8857980770438538,0.8327397907076244,0.7090295759690229
InChI=1S/C40H60N4O5/c1-3-43-37(36-22-33-34(24-42-23-27(2)46)32-11-9-10-29(32)15-17-35(33)44-36)26-48-40-20-28(14-18-38(40)47)13-16-31-21-30(25-45)39(49-31)12-7-5-4-6-8-19-41/h14,18,20-22,27,29,32,34,37,42-43,45-46H,3-13,15-17,19,23-26,41H2,1-2H3/p+1,InChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44),InChI=1S/C41H63N3O5/c1-25-21-40(16-11-27(22-40)12-17-41(48)14-5-6-31(46)23-41)36-39(3,49-36)15-13-33-32(25)24-38(33,2)34-20-29(35(47)44-37(42)43-4)19-28(34)18-26-7-9-30(45)10-8-26/h7-10,27-29,31-36,45-48H,1,5-6,11-24H2,2-4H3,(H3,42,43,44),InChI=1S/C43H66O6/c1-8-9-32-42-16-14-31-38(4)20-19-36(2)17-18-37(3,35(45)46)27-33(36)39(38,5)21-22-40(31,6)41(42,28-44)23-24-43(32,47)49-34(42)26-30-12-10-29(11-13-30)15-25-48-7/h10-13,31-34,44,47H,8-9,14-28H2,1-7H3,(H,45,46)/p-1,InChI=1S/C43H66O6/c1-7-8-9-13-17-40-24-23-39(6)31(38(40,5)22-21-36(3)19-20-37(4,35(46)47)26-32(36)40)16-18-41-29(2)43(48,27-33(45)42(39,41)28-44)49-34(41)25-30-14-11-10-12-15-30/h10-12,14-15,29,31-34,44-45,48H,7-9,13,16-28H2,1-6H3,(H,46,47)/p-1
677.46364747209,677.4767721159999,677.4767721159999,677.47866337991,677.4786633799099
CNP0006615,CNP0093809,CNP0256826,CNP0053087,CNP0060763
C40H61N4O5+,C41H63N3O5,C41H63N3O5,C43H65O6-,C43H65O6-
nan,nan,nan,nan,nan
OC1=CC=C(C=C1OCC(NCC)[C+]2N=C3C(=C2)C(CNCC(O)C)C4CCCC4CC3)CCC=5[O+]=C([C-](C5)CO)CCCCCCCN,N=C(NCCC=1C=CC=C(O)C1)NC(O)C2CCC(C2)C3(C)CC4C(=C)CC5(CCC(CCC6(O)CCCC(O)C6)C5)C7OC7(C)CCC43,N=C(NC)NC(O)C1CC(CC2=CC=C(O)C=C2)C(C1)C3(C)CC4C(=C)CC5(CCC(CCC6(O)CCCC(O)C6)C5)C7OC7(C)CCC43,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CCC5(CO)C4(C)CCC3(C)C2C1)C6CCC)CC7=CC=C(C=C7)CCOC,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CC(O)C5(CO)C4(C)CCC3(CCCCCC)C2C1)C6C)CC=7C=CC=CC7
1241,1241,1241,1241,1241
1.0,0.04909356275868723,0.04941929696311508,0.04658538724109907,0.0437298379436579
1.0,0.9990695431501636,0.9850104696694814,0.9377343871250138,0.9368039302751772,0.7974660339244997,0.6686219308546761,0.668189649351186
InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C43H67N3O6/c1-3-4-5-9-30(20-21-44)10-6-7-13-42-33(27-47)23-34(52-42)17-14-31-15-19-40(49)43(22-31)51-28-41(50)39-24-36-37(26-45-25-29(2)48)35-12-8-11-32(35)16-18-38(36)46-39/h15,19,22-24,29-30,32,35,37,41,45-50H,3-14,16-18,20-21,25-28,44H2,1-2H3,InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C44H67NO7/c1-3-4-9-18-37(47)26-23-35(22-21-34-16-10-7-11-17-34)40(31-39(49)32-46)41(19-12-5-6-13-20-42(50)51)45-33-43(2,52)44(29-14-8-15-30-44)36-24-27-38(48)28-25-36/h7,10-11,16-17,23-28,37,39,41,45-49,52H,3-6,8-9,12-15,18-22,29-33H2,1-2H3,(H,50,51),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)
721.5046402739999,721.5046402739999,721.5029868639999,721.5046402739999,721.5046402739999,721.4917534840001,721.5046402739999,721.5046402739999
CNP0194192,CNP0099821,CNP0127283,CNP0015163,CNP0180602,CNP0102316,CNP0168307,CNP0302299
C41H72NO7P,C41H72NO7P,C43H67N3O6,C41H72NO7P,C41H72NO7P,C44H67NO7,C41H72NO7P,C41H72NO7P
nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(OC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(OCC(OC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,OC1=CC=C(C=C1OCC(O)C2=CC3=C(N2)CCC4CCCC4C3CNCC(O)C)CCC=5OC(=C(C5)CO)CCCCC(CCN)CCCCC,O=C(OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(O)CCCCCCC(NCC(O)(C)C1(C2=CC=C(O)C=C2)CCCCC1)C(=C(C=CC(O)CCCCC)CCC=3C=CC=CC3)CC(O)CO,O=C(OCC(OC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC=CCC=CCC=CCC=CCC=CCC
1245,1245,1245,1245,1245,1245,1245,1245
1.0,0.05948259859122319,0.05697493187591245,0.05852086685284209,0.058496666294937265,0.05094179944311557,0.05009101200375471,0.0506725163161716
1.0
InChI=1S/C34H57N3O3/c1-22-17-33(14-9-23(18-33)10-15-34(39)12-5-6-26(38)19-34)29-32(3,40-29)13-11-28-27(22)20-31(28,2)25-8-7-24(16-25)21-37-30(35)36-4/h23-29,38-39H,1,5-21H2,2-4H3,(H3,35,36,37)
555.4399926839999
CNP0134071
C34H57N3O3
nan
N=C(NC)NCC1CCC(C1)C2(C)CC3C(=C)CC4(CCC(CCC5(O)CCCC(O)C5)C4)C6OC6(C)CCC32
1285
1.0
1.0,0.952379934684832,0.9358263542348232
InChI=1S/C37H61NO5/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(26-41)33-19-21-37(35(33)42)34(17-10-24-39)32(30(5)25-40)18-20-36(37,43)22-23-38-6/h9,13,15-16,25,27,33-35,38-39,41-43H,4,7-8,10-12,14,17-24,26H2,1-3,5-6H3,InChI=1S/C37H61NO5/c1-7-8-9-18-34(41)31(16-11-15-28(4)14-10-13-27(2)3)32-20-22-37(35(32)42)33(17-12-25-39)30(29(5)26-40)19-21-36(37,43)23-24-38-6/h11,13,15-16,26,32-35,38-39,41-43H,4,7-10,12,14,17-25H2,1-3,5-6H3,InChI=1S/C38H64O5/c1-7-9-10-11-14-35-21-20-34(6)27(33(35,5)19-18-31(3)16-17-32(4,30(40)41)24-29(31)35)13-15-36-26-43-38(42,28(36)12-8-2)23-22-37(34,36)25-39/h27-29,39,42H,7-26H2,1-6H3,(H,40,41)/p-1
599.454974052,599.454974052,599.4680986959099
CNP0419720,CNP0373846,CNP0155293
C37H61NO5,C37H61NO5,C38H63O5-
Prenol lipids,nan,nan
O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)CCCC(C)C)CO)C2O)C1CCCO)C,O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)C)C(O)CCCCC)C2O)C1CCCO)C,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56COC(O)(CCC5(CO)C4(C)CCC3(CCCCCC)C2C1)C6CCC
1292,1292,1292
1.0,0.062630682659432,0.060991665025842766
1.0,0.8657262301336099,0.8615696236581943,0.7822437069300265,0.7818992224593851,0.7720637353862999,0.7661414526750121,0.765954089273774,0.7516348306428892,0.7514474672416509,0.6913058692169458,0.6913058692169458,0.6877281496093633,0.6875407862081252,0.6875407862081252
InChI=1S/C46H82N6O6/c1-3-39-23-17-18-28-45(58-39)34-37-25-26-40-42(46(29-20-22-36(2)57-46)50-44(49-45)52(37)40)43(55)56-33-19-15-13-11-9-7-5-4-6-8-10-12-14-16-24-41(54)51(32-21-30-47)35-38(53)27-31-48/h17,23,36-40,42,53H,3-16,18-22,24-35,47-48H2,1-2H3,(H,49,50)/p+1,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3
815.6368607960901,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999
CNP0435770,CNP0374391,CNP0002153,CNP0394016,CNP0090370,CNP0337641,CNP0196631,CNP0065215,CNP0002224,CNP0384384,CNP0098068,CNP0374674,CNP0008879,CNP0050094,CNP0257174
C46H83N6O6+,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)C1C2[N+]3=C(NC4(OC(C=CCC4)CC)CC3CC2)NC51OC(C)CCC5,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC
1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789
1.0,0.022963632836938693,0.022938606895022143,0.022461004361258627,0.022458930301949814,0.022399713166609284,0.022364056506778075,0.022362928436169414,0.022276715575533203,0.022275587504924543,0.021913489204824013,0.021913489204824013,0.021891948603465043,0.02189082053285638,0.02189082053285638
1.0,0.9146821098813176,0.9128769830412646,0.9063044800094816,0.9044993531694292,0.9006015013990534,0.8919138956129196,0.8913264343841083,0.8700594087640602,0.8694719475352489,0.8621227047978723,0.8615352435690611
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3
771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722
CNP0084089,CNP0380285,CNP0084041,CNP0084232,CNP0357347,CNP0247983,CNP0084560,CNP0084040,CNP0104241,CNP0179713,CNP0084189,CNP0145862
C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P
nan,nan,nan,nan,nan,nan,Glycerophospholipids,nan,Glycerophospholipids,nan,Glycerophospholipids,nan
O=C(OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OCC(OC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC
1793,1793,1793,1793,1793,1793,1793,1793,1793,1793,1793,1793
1.0,0.03629729441269148,0.035508945898177026,0.03617776810756815,0.03538941959305367,0.03399971484628226,0.03597245307123917,0.035201477378586477,0.03566064816897289,0.03488967247632021,0.035547412693731205,0.034776437001078526
1.0,0.1382444213923803
InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1,InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2
335.30569028809003,335.30379902418
CNP0063178,CNP0044765
C21H39N2O+,C19H37N5+2
nan,nan
O=C(N(CCC[NH+](C)C)CC1CC=C(CCC=C(C)C)CC1C)C,N=1C=CC=CC1CCN2CCC[NH+](C)CCN(C)CCC[NH2+]CC2
1175,1175
1.0,0.018747618897277482
1.0,0.7876452171223169
InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1,InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2
335.30569028809003,335.30379902418
CNP0063178,CNP0044765
C21H39N2O+,C19H37N5+2
nan,nan
O=C(N(CCC[NH+](C)C)CC1CC=C(CCC=C(C)C)CC1C)C,N=1C=CC=CC1CCN2CCC[NH+](C)CCN(C)CCC[NH2+]CC2
1269,1269
1.0,0.20763230262790994
1.0,0.988305719855636,0.9286773202606232,0.9274568075617752,0.9170289500668752,0.9158388387266054,0.8911751540310997,0.8629016259701373,0.8586941230447012,0.8273782200191052,0.8102436479968739,0.7888226838395542,0.756994939599124,0.7563157064784464,0.7276539968320175,0.6650701280371766,0.5910593552377815,0.5752326147224408,0.5546453917637043,0.5238272402100149
InChI=1S/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28),InChI=1S/C23H40O5/c1-16(13-20(26)28-15-17(25)14-24)7-8-19-22(4)11-6-10-21(2,3)18(22)9-12-23(19,5)27/h13,17-19,24-25,27H,6-12,14-15H2,1-5H3,InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15-18,22,25-26H,6-14H2,1-5H3,InChI=1S/C23H40O5/c1-15(25)28-14-23(27,19(26)13-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3,InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3,InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h12,14-18,21-22,26-27H,9-11H2,1-8H3,InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15,17-18,22,26H,6-14,16H2,1-5H3,InChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3,InChI=1S/C24H36N4O/c1-16(2)21-12-19(13-22-27-28-23(29-22)24(4,5)6)17(3)11-20(21)15-26-14-18-7-9-25-10-8-18/h7-11,16,19-21,26H,12-15H2,1-6H3,InChI=1S/C23H40O5/c1-15(13-19(25)27-7)9-10-18-22(5)12-8-11-21(3,4)20(22)17(28-16(2)24)14-23(18,6)26/h15,17-18,20,26H,8-14H2,1-7H3,InChI=1S/C24H36N4O/c1-17(2)22-14-20(18(3)13-21(22)16-25-11-12-28(4)5)15-23-26-27-24(29-23)19-9-7-6-8-10-19/h6-10,13,17,20-22,25H,11-12,14-16H2,1-5H3,InChI=1S/C24H36N4O/c1-24(2)18(15-23(24)25-19-10-12-27(3)13-11-19)14-20-16-22(29-26-20)17-28(4)21-8-6-5-7-9-21/h5-9,16,18-19,23,25H,10-15,17H2,1-4H3,InChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29),InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3,InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,17,19-22,25-26H,4-5,7-8,10-16H2,1-3H3,InChI=1S/C24H36N4O/c1-16(2)8-9-20-14-21(26-25-20)24(29)28-11-5-6-17-12-18-13-19(23(17)28)15-27-10-4-3-7-22(18)27/h12,14,16,18-19,22-23H,3-11,13,15H2,1-2H3,(H,25,26),InChI=1S/C23H40O5/c1-17(2)19(4)14-23(27)18(3)8-6-10-22(16-28-20(5)26)11-7-9-21(15-25)12-13-24/h8,12,17,22-25,27H,4,6-7,9-11,13-16H2,1-3,5H3,InChI=1S/C26H37NO2/c1-5-27(20-23-11-13-24(28-4)14-12-23)17-15-26(16-18-29-25(2,3)21-26)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/p+1,InChI=1S/C21H37N3O4/c1-16-20(26)14-19(24-12-11-22-15-24)18(23-16)10-8-6-4-2-3-5-7-9-17(25)13-21(27)28/h11-12,15-20,23,25-26H,2-10,13-14H2,1H3,(H,27,28)/p+1,InChI=1S/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3
396.2875743799999,396.28757438,396.2875743799999,396.28757438,396.28757438,396.28757438,396.2875743799999,396.28757438,396.288911772,396.28757438,396.288911772,396.288911772,396.288911772,396.28757438,396.28757438,396.288911772,396.2875743799999,396.28970587609,396.28568311609,396.28757438
CNP0142477,CNP0137809,CNP0081623,CNP0265989,CNP0291621,CNP0429559,CNP0335389,CNP0114928,CNP0015486,CNP0113148,CNP0070618,CNP0069335,CNP0004586,CNP0074804,CNP0177615,CNP0128077,CNP0426034,CNP0041305,CNP0375073,CNP0321927
C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C24H36N4O,C23H40O5,C24H36N4O,C24H36N4O,C24H36N4O,C23H40O5,C23H40O5,C24H36N4O,C23H40O5,C26H38NO2+,C21H38N3O4+,C23H40O5
nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C,O=C(OCC(O)CO)C=C(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C,O=C(OC)C(=CCCC(C=C(O)C(C)CCCCCCCC)C)C(O)C(=O)C,O=C(OCC(O)(C(O)CO)C1CC2C(C)(CCC3C(C)(C)CCCC32C)C1)C,O=C(CC)C(C)C1OC(O)(C(C(=O)C(C)CC(=CCC)C)C)C(C)C(O)C1C,O=C(CC)C(C)C1OC(O)(C(C(=O)C(C=C(C)CCC)C)C)C(C)C(O)C1C,O=C(OC)C(=CCCC(C)CC(=O)C(C)CCCCCCCC)C(O)C(=O)C,O=C(OCC(O)C(O)(CO)C1CC2C(C)(CCC3C(C)(C)CCCC32C)C1)C,N=1N=C(OC1CC2C(=CC(CNCC=3C=CN=CC3)C(C2)C(C)C)C)C(C)(C)C,O=C(OC1CC(O)(C)C(CCC(C)CC(=O)OC)C2(C)CCCC(C)(C)C12)C,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(CNCCN(C)C)C(C3)C(C)C)C,N=1OC(=CC1CC2CC(NC3CCN(C)CC3)C2(C)C)CN(C=4C=CC=CC4)C,O=C(NCCC)NCC1C=C(C)C(CC2=NC=3C(=CC=CC3C)N2)CC1C(C)C,O=C(OC)COCCC1CC2CC(O)C(C=CC(O)CC(C)CCCC)C2C1,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCCCC,O=C(C1=CC(=NN1)CCC(C)C)N2CCCC3=CC4CC(CN5CCCCC54)C32,O=C(OCC(CCC=C(C)C(O)CC(=C)C(C)C)CCCC(=CCO)CO)C,O(C1=CC=C(C=C1)C[NH+](CC)CCC2(CC=3C=CC=CC3)CCOC(C)(C)C2)C,O=C(O)CC(O)CCCCCCCCCC1[NH2+]C(C)C(O)CC1N2C=NC=C2,OCCC1(OC2(CC1)C(C)CCC3C4(C)COC(OC4CCC32C)(C)C)CO
1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202
1.0,0.028056402247248754,0.027711732786042425,0.028163822800959616,0.029028951184038525,0.02853808785507724,0.02744844657188417,0.027276497740245462,0.0249695563941964,0.027627919113860828,0.024094751377703057,0.023631277227747636,0.0242183085945941,0.025776521639874882,0.0266606084153747,0.0221914762428772,0.0234883634268608,0.02114991346779064,0.020854813682963082,0.021304274465236413
1.0,0.421558955763604
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h10-11,20-21,25H,5-9,12-19H2,1-4H3,InChI=1S/C23H43NO5/c1-3-5-6-13-21(26)14-9-11-19(17-22(27)18-25)10-7-8-12-20(24-4-2)15-16-23(28)29/h9,11,14,20-22,24-27H,3-8,10,12-13,15-18H2,1-2H3,(H,28,29)
413.314123476,413.314123476
CNP0001592,CNP0100003
C23H43NO5,C23H43NO5
Hydroxy acids and derivatives,nan
O=C([O-])CCC(OC(=O)CC(O)CCCCCC=CCCCCCC)[N+](C)(C)C,O=C(O)CCC(NCC)CCCCC(=CC=CC(O)CCCCC)CC(O)CO
1208,1208
1.0,0.09569087146570421
1.0,0.8264850610979394,0.8041047101965606,0.7752453483697923,0.7724031964408004,0.6943414876174995,0.6941827737625021,0.6616535342645314,0.5262463816011249,0.4172799756648117,0.4115587007571451,0.3260269122641198,0.2768364084840433,0.2181626529278978,0.1414640974845933
InChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32),InChI=1S/C25H44O6/c1-7-23(4,31-21-20(28)19(27)16(26)15-30-21)13-9-18-24(5)12-8-11-22(2,3)17(24)10-14-25(18,6)29/h7,16-21,26-29H,1,8-15H2,2-6H3,InChI=1S/C25H44O6/c1-16(10-14-26)7-8-19-24(4)12-6-11-23(2,3)18(24)9-13-25(19,5)31-22-21(29)20(28)17(27)15-30-22/h10,17-22,26-29H,6-9,11-15H2,1-5H3,InChI=1S/C26H40N4O2/c1-17-8-9-18-14-22-21(23(31)32)10-12-25(17,22)26(18)16-30(13-11-19(26)15-28-2)24(27)29-20-6-4-3-5-7-20/h11,13,17-20,28H,3-10,12,14-16H2,1-2H3,(H2,27,29)(H,31,32),InChI=1S/C28H41NO3/c1-26-14-5-4-8-20(26)10-11-21-22(26)12-15-27(2)23(21)13-16-28(27,31)18-29-17-19-7-6-9-24(32-3)25(19)30/h6-7,9,17,20-23,30-31H,4-5,8,10-16,18H2,1-3H3/p+1,InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3,InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h11-12,24H,4-10,13-21H2,1-3H3,InChI=1S/C26H40N4O2/c1-19(2)24-15-22(16-25(31)30-12-10-29(4)11-13-30)20(3)14-23(24)18-28-26(32)27-17-21-8-6-5-7-9-21/h5-9,14,19,22-24H,10-13,15-18H2,1-4H3,(H2,27,28,32),InChI=1S/C25H44O6/c1-8-16(2)9-17(3)11-22(15-31-21(7)26)12-18(4)10-19(5)13-23(25(29)30)14-20(6)24(27)28/h10,16-18,20,22-23H,8-9,11-15H2,1-7H3,(H,27,28)(H,29,30),InChI=1S/C25H44O6/c1-17(2)13-21(29)30-16-22(3)9-6-10-23(4)18(22)7-11-24(5)19(23)8-12-25(15-27,31-24)20(28)14-26/h17-20,26-28H,6-16H2,1-5H3,InChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/p+1,InChI=1S/C21H40N6O4/c1-4-7-11-16(26-18(29)6-3)20(31)27-17(12-8-5-2)19(30)25-15(14-28)10-9-13-24-21(22)23/h14-17H,4-13H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24),InChI=1S/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24),InChI=1S/C32H40O/c1-30(22-33)17-9-18-31(2)27(30)16-19-32-20-25(14-15-28(31)32)26(21-32)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,25,27-28,33H,9,14-22H2,1-2H3,InChI=1S/C32H40O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-6,17-19,21,30,33H,15-16,20,22-29,31H2,1-2H3
440.31512652,440.313789128,440.313789128,440.3151265200001,440.31592062409,440.313789128,440.313789128,440.31512652,440.313789128,440.3137891279999,440.31592062409,440.3111037600001,440.3111037600001,440.3079159,440.3079159
CNP0059493,CNP0163673,CNP0244013,CNP0153357,CNP0157333,CNP0003311,CNP0115780,CNP0147117,CNP0132107,CNP0188568,CNP0055035,CNP0157416,CNP0329880,CNP0208840,CNP0247440
C26H40N4O2,C25H44O6,C25H44O6,C26H40N4O2,C28H42NO3+,C25H44O6,C25H44O6,C26H40N4O2,C25H44O6,C25H44O6,C28H42NO3+,C21H40N6O4,C21H40N6O4,C32H40O,C32H40O
Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NCC1C=C(C)C(CC(=O)NCC=2C=NC=CC2)CC1C(C)C)NC3CCCCC3,OC1COC(OC(C=C)(C)CCC2C(O)(C)CCC3C(C)(C)CCCC23C)C(O)C1O,OCC=C(C)CCC1C(OC2OCC(O)C(O)C2O)(C)CCC3C(C)(C)CCCC13C,O=C(O)C1=C2CC3CCC(C)C2(CC1)C43CN(C=CC4CNC)C(=N)NC5CCCCC5,OC=1C(OC)=CC=CC1C=[NH+]CC2(O)CCC3C4CCC5CCCCC5(C)C4CCC32C,O=C(OCC(OC(=O)C)COC(=O)CCCCCCCC=CCCCCCCCC)C,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)C)C,O=C(NCC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)N3CCN(C)CC3)CC2C(C)C,O=C(OCC(CC(C=C(C)CC(C(=O)O)CC(C(=O)O)C)C)CC(C)CC(C)CC)C,O=C(OCC1(C)CCCC2(C)C3CCC(OC3(C)CCC12)(CO)C(O)CO)CC(C)C,O=C(OC1=CC2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCC5,O=CC(NC(=O)C(NC(=O)C(NC(=O)CC)CCCC)CCCC)CCCNC(=N)N,O=CC(NC(=O)C(NC(=O)C(NC(=O)CC)CC(C)C)CC(C)C)CCCNC(=N)N,OCC1(C)CCCC2(C)C1CCC34CC(=C(C=5C=CC=CC5)C=6C=CC=CC6)C(CCC32)C4,OCC(=CCCCCCC=CCC#CC#CC=CC)CCCCC=CCC#CC#CC=CC
1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210
1.0,0.02874533749907609,0.029260689318477008,0.027606404867758456,0.02700684414963492,0.02831703128270185,0.02831459556056825,0.02554989787955424,0.027761737023538808,0.023903935392091836,0.02281116350962843,0.020637140558156814,0.019692809358007234,0.01904762934406869,0.018301628118877155
1.0,0.8339700271560279,0.6912330323618501,0.556247562854677,0.3462214346725819,0.3427343581778498,0.3116045425063649,0.292297161159972,0.2859334603749526,0.284146166484387,0.2748756332672649,0.23600834138659,0.1986304367387343
InChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3,InChI=1S/C28H44N4O3/c1-4-30(5-2)21-31(28(35)23-16-18-24(19-17-23)29-22(3)33)20-27(34)32(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h16-19,25-26H,4-15,20-21H2,1-3H3,(H,29,33),InChI=1S/C34H44O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-15,24,27,29-31H,16-22H2,1-5H3,InChI=1S/C33H44N2O/c1-19-14-26-20(2)8-12-29-32(28(26)15-19)33(29,31(34)18-36)22-9-10-24-21(16-22)17-27-25(24)11-13-30(27)35-23-6-4-3-5-7-23/h3-7,9-10,18-19,21-22,24-32,35H,2,8,11-17,34H2,1H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)20-18-17(9-10-25(19,20)3)26(4)11-8-16(29)12-27(26,34)24(33)21(18)30/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3,InChI=1S/C27H48O7/c1-14(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-14(9-12-28)5-6-15(2)19-22(32)23(33)24-26(19,4)11-8-18-25(3)10-7-16(29)21(31)20(25)17(30)13-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3,InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3,InChI=1S/C27H48O7/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)27(34)25(21,4)11-9-20-24(3)10-8-17(29)12-18(24)19(30)13-26(20,27)33/h15-23,28-34H,5-14H2,1-4H3
484.340003876,484.341341268,484.334130648,484.345364028,484.3400038759999,484.3400038759999,484.3400038759999,484.340003876,484.3400038759999,484.3400038759999,484.334130648,484.3400038759999,484.340003876
CNP0159615,CNP0198811,CNP0361912,CNP0097220,CNP0231178,CNP0210486,CNP0105015,CNP0190840,CNP0428527,CNP0274569,CNP0343928,CNP0258009,CNP0018559
C27H48O7,C28H44N4O3,C34H44O2,C33H44N2O,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C34H44O2,C27H48O7,C27H48O7
nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C(CC(O)C2C(O)C(O)C(O)CC12CO)C3CCC(C(C)CCCC(C)C)C3(C)CCO,O=C(C1=CC=C(C=C1)NC(=O)C)N(CC(=O)N(C2CCCCC2)C3CCCCC3)CN(CC)CC,O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC=C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=CC(N)C1(C2C=CC3C(C2)CC4C(NC=5C=CC=CC5)CCC34)C6CCC(=C)C7CC(C)CC7C61,OCC(C)CCCC(C)C1C(O)C(O)C2C3C(O)C(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1C(O)C(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3(O)CC(O)C2C1O)C(C)CCC(O)C(O)(C)C,OCC(C)CCCC(C)C1C(O)C(O)C2C3(O)C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,OCCC(C)CCC(C)C1C(O)C(O)C2C3(O)CC(O)C4C(O)C(O)CCC4(C)C3CCC12C,OCC(C)CCCC(C)C1C(O)C(O)C2C3(O)CC(O)C4C(O)C(O)CCC4(C)C3CCC12C,O=C(C=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C1C(=CC(O)CC1(C)C)C)C)C)C)C)C,OC1CCC2(C)C(C(O)CC3(O)C2CCC4(C)C(CC(O)C34)C(C)CC(O)C(O)C(C)C)C1O,OCC(C)CCCC(C)C1C(O)C(O)C2(O)C3(O)CC(O)C4CC(O)CCC4(C)C3CCC12C
1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216
1.0,0.025730766702224624,0.02412229494579125,0.021719226643024364,0.018639976447158733,0.018591242079827597,0.01814435265278437,0.017874518304108983,0.017785581071986026,0.0177606023721717,0.02003763337936549,0.017087842123183296,0.016565459394290407
1.0,0.7892934125093212,0.6512876071503223,0.3832773978680264
InChI=1S/C30H48N4O4/c1-28(2)21-25(32-27(36)22-6-8-23(9-7-22)33(4)5)30(13-12-29(3,37)20-24(28)30)11-10-26(35)31-14-15-34-16-18-38-19-17-34/h6-9,24-25,37H,10-21H2,1-5H3,(H,31,35)(H,32,36),InChI=1S/C36H48O3/c1-23(14-15-28(24-10-6-4-7-11-24)25-12-8-5-9-13-25)29-16-17-30-34-31(22-33(39)36(29,30)3)35(2)19-18-27(37)20-26(35)21-32(34)38/h4-13,15,23,26-27,29-34,37-39H,14,16-22H2,1-3H3,InChI=1S/C29H52O8/c1-3-5-8-12-22(30)16-26(34)20-28(36)18-24(32)14-10-7-11-15-25(33)19-29(37)21-27(35)17-23(31)13-9-6-4-2/h22-23,28-31,36-37H,3-21H2,1-2H3,InChI=1S/C36H48O3/c1-9-35(7,24-11-12-28(3)4)25-21-30-15-19-32(20-16-30)39-34(5,6)33(38)23-27-36(8,10-2)26-22-29-13-17-31(37)18-14-29/h9-10,12-22,25-26,33,37-38H,1-2,11,23-24,27H2,3-8H3
528.3675560160001,528.360345396,528.366218624,528.360345396
CNP0205803,CNP0274975,CNP0334616,CNP0119568
C30H48N4O4,C36H48O3,C29H52O8,C36H48O3
nan,nan,nan,nan
O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCCN3CCOCC3)C4=CC=C(C=C4)N(C)C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC=C(C=5C=CC=CC5)C=6C=CC=CC6)C4(C)C(O)CC32,O=C(CCCCCC(=O)CC(O)CC(=O)CC(O)CCCCC)CC(O)CC(=O)CC(O)CCCCC,OC1=CC=C(C=C1)C=CC(C=C)(C)CCC(O)C(OC2=CC=C(C=C2)C=CC(C=C)(C)CCC=C(C)C)(C)C
1222,1222,1222,1222
1.0,0.044931128671403336,0.045786406847413495,0.03449233176871201
1.0
InChI=1S/C23H43N2O/c1-24-20-17-19-23(22-24)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25(2)26-3/h17,19-20,22H,4-16,18,21H2,1-3H3/q+1
363.33699041609
CNP0434444
C23H43N2O+
nan
O(N(C)CCCCCCCCCCCCCCCC1=CC=C[N+](=C1)C)C
1390
1.0
1.0,0.9991106331970536,0.9909206441800608,0.3851719028877201
InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3,InChI=1S/C30H49N3O/c1-20-14-23(27-10-6-12-32(4)29(27)16-20)18-25-8-5-9-26(31-25)19-24-15-21(2)17-30-28(24)11-7-13-33(30)22(3)34/h20-21,25-26,29-31H,5-19H2,1-4H3,InChI=1S/C30H49N3O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(32-33-28(31)34)14-16-29(22,5)27(24)15-17-30(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3,(H3,31,33,34),InChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3
467.387563188,467.387563188,467.387563188,467.3763298079999
CNP0275854,CNP0178655,CNP0110961,CNP0345920
C30H49N3O,C30H49N3O,C30H49N3O,C31H49NO2
Quinolidines,nan,nan,nan
O=C(N1CCCC2C1CC(C)CC2CC3N=C4CC5CC(C)CC6N(C)CC(CC65)C4CC3)C,O=C(N1CCCC2=C(CC3NC(CC4=C5CCCN(C)C5CC(C)C4)CCC3)CC(C)CC21)C,O=C(N)NN=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1,N#CCCC1(C)C(C(=C)C)CCC2(C)C1CCC3C4C(CCC4(C(=O)OC)CCC32C)C(C)C
1279,1279,1279,1279
1.0,0.07107424710612571,0.06176452074620959,0.04493488119106027
1.0,0.948244484656439,0.8768866145118328,0.7360619585295928
InChI=1S/C26H49NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26-25(28-3)24(2)23-27-26/h27H,2,4-23H2,1,3H3,InChI=1S/C25H46N2O3/c1-23(2)17-21(27-18-19-8-6-5-7-9-19)25(11-10-22(28)26-14-15-30-4)13-12-24(3,29)16-20(23)25/h19-21,27,29H,5-18H2,1-4H3,(H,26,28)/p+1,InChI=1S/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/p+1,InChI=1S/C29H45NO/c1-18(2)21-10-12-28(4)17-23(14-19(3)25(28)16-21)26-9-8-24-15-22-7-6-20(11-13-31)27(22)29(24,5)30-26/h14,20-22,24,26-27,30-31H,1,6-13,15-17H2,2-5H3
423.353486188,423.3581197840901,423.35811978409,423.35011506
CNP0359298,CNP0232423,CNP0033740,CNP0196976
C26H49NOS,C25H47N2O3+,C25H47N2O3+,C29H45NO
Pyrrolines,nan,nan,Prenol lipids
O(C1=C(SCCCCCCCCCCCCCCCCCCCC)NCC1=C)C,O=C(NCCOC)CCC12CCC(O)(C)CC2C(C)(C)CC1[NH2+]CC3CCCCC3,O=C(NCCC[NH+](C)C)CCCCCCC1C(=O)CCC1C=CC(O)CCCCC,OCCC1CCC2CC3CCC(NC3(C)C12)C4=CC(=C5CC(C(=C)C)CCC5(C)C4)C
1276,1276,1276,1276
1.0,0.05430350846772323,0.04874889435185042,0.04662628804789301
1.0,0.8657115672277022,0.4987478248978899,0.4921049875575028
InChI=1S/C32H52N2O5/c1-2-3-5-8-23-11-12-26(29(36)20-23)9-6-4-7-10-27(31(37)38)28(35)14-17-32(39)16-13-25(22-32)19-24-15-18-34-30(33)21-24/h11-12,15,18,21,23,25-29,35-36,39H,2-10,13-14,16-17,19-20,22H2,1H3,(H2,33,34)(H,37,38)/p+1,InChI=1S/C36H51NO3/c1-33(28-9-3-2-4-10-28)31-14-17-36(40-33)29-21-25(23-34(24-29)15-5-6-16-34)20-27-12-13-30(39)22-26(27)8-7-11-32(36)35(31,37)18-19-38/h12-13,22,25,28-29,31-32,38-39H,2-6,8-10,14-21,23-24,37H2,1H3,InChI=1S/C36H51NO3/c1-24(2)25(3)12-13-26(4)29-14-15-30-33(29,5)18-17-31-34(6)19-16-28(38)23-35(34)20-21-36(30,31)40-37(35)32(39)22-27-10-8-7-9-11-27/h7-13,20-21,24-26,28-31,38H,14-19,22-23H2,1-6H3,InChI=1S/C36H51NO3/c1-23(2)25(4)10-11-26(5)29-14-15-30-33(29,6)18-17-31-34(7)19-16-28(38)22-35(34)20-21-36(30,31)40-37(35)32(39)27-12-8-24(3)9-13-27/h8-13,20-21,23,25-26,28-31,38H,14-19,22H2,1-7H3
545.3948992160899,545.386894492,545.386894492,545.386894492
CNP0091949,CNP0096761,CNP0071263,CNP0071260
C32H53N2O5+,C36H51NO3,C36H51NO3,C36H51NO3
nan,nan,nan,nan
O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCC(CC3=CC=[NH+]C(N)=C3)C2,OC1=CC=C2C(=C1)CC#CC3C4(OC(C)(C5CCCCC5)C(CC4)C3(N)CCO)C6CC(C2)CC7(CCCC7)C6,O=C(N1OC23C=CC14CC(O)CCC4(C)C3CCC5(C)C(CCC25)C(C=CC(C)C(C)C)C)CC=6C=CC=CC6,O=C(C1=CC=C(C=C1)C)N2OC34C=CC25CC(O)CCC5(C)C4CCC6(C)C(CCC36)C(C=CC(C)C(C)C)C
1218,1218,1218,1218
1.0,0.06411855976810019,0.04393459505456373,0.043476642475747326
1.0,0.8079059394611184
InChI=1S/C37H55N3O3/c1-25-23-40(5)26(2)22-37(25,27-9-7-6-8-10-27)19-20-38-34(42)24-43-39-29-15-17-35(3)28(21-29)11-12-30-31-13-14-33(41)36(31,4)18-16-32(30)35/h6-10,21,25-26,30-33,41H,11-20,22-24H2,1-5H3,(H,38,42),InChI=1S/C39H58O4/c1-7-11-29-38-16-14-27-35(4,28(38)15-17-39(29,42)43-31(38)24-26-12-9-8-10-13-26)21-23-37(6)30-25-34(3,32(40)41)19-18-33(30,2)20-22-36(27,37)5/h8-10,12-13,27-31,42H,7,11,14-25H2,1-6H3,(H,40,41)/p-1
589.4243426199998,589.4262338839101
CNP0387088,CNP0042926
C37H55N3O3,C39H57O4-
nan,nan
O=C(NCCC1(C=2C=CC=CC2)CC(N(C)CC1C)C)CON=C3C=C4CCC5C(CCC6(C)C(O)CCC56)C4(C)CC3,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CCC5C4(C)CCC3(C)C2C1)C6CCC)CC=7C=CC=CC7
1228,1228
1.0,0.051260294697314863
1.0,0.6918280433409936
InChI=1S/C34H47NO2/c1-32(26-9-3-2-4-10-26)29-14-17-34(37-32)27-19-23(21-33(22-27)15-5-6-16-33)18-25-12-13-28(36)20-24(25)8-7-11-30(34)31(29)35/h12-13,20,23,26-27,29-31,36H,2-6,8-10,14-19,21-22,35H2,1H3,InChI=1S/C34H47NO2/c1-21-13-28-32(4)29-25(8-11-34(32)30(21)31(34,2)3)5-6-26(20-37)27(29)17-33(28)10-7-22(16-33)14-24(19-36)15-23-9-12-35-18-23/h8-9,11-13,18,22,24-27,29-30,35-37H,1,5-7,10,14-17,19-20H2,2-4H3
501.360679744,501.360679744
CNP0201135,CNP0096289
C34H47NO2,C34H47NO2
nan,nan
OC1=CC=C2C(=C1)CC#CC3C(N)C4CCC3(OC4(C)C5CCCCC5)C6CC(C2)CC7(CCCC7)C6,OCC(CC=1C=CNC1)CC2CCC3(C4=CC(=C)C5C6(C=CC7CCC(CO)C(C3)C7C46C)C5(C)C)C2
1214,1214
1.0,0.04882249786781106
1.0,0.9622978899922002,0.9429400198774188,0.6656035063631739,0.6017845893960264,0.2972841101931685,0.1019446642545225
InChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-11-17-24-20-15-10-9-13-18(20)22(23)19-14-12-16-21(19)24/h9-10,13,15,23H,2-8,11-12,14,16-17H2,1H3/p+1,InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21),InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17(2)19(22)23/h2-16H2,1H3,(H,20,21)(H,22,23),InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23-2/h8-9H,3-7,10-17H2,1-2H3,(H,20,21),InChI=1S/C19H35NO3/c1-4-15-9-7-12-19(23,6-3)13-8-14-20-18(22)16(5-2)17(21)11-10-15/h15-16,23H,4-14H2,1-3H3,(H,20,22),InChI=1S/C19H35NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h11,13-14,16-18,21-23H,5-10,12H2,1-4H3,InChI=1S/C19H35NO3/c1-6-8-19(9-11-23-18(4,5)14-19)13-16(21)20-15-7-10-22-17(2,3)12-15/h15H,6-14H2,1-5H3,(H,20,21)
325.26382547609,325.26169398,325.26169398,325.26169398,325.26169398,325.26169398,325.26169398
CNP0053563,CNP0227513,CNP0434514,CNP0436741,CNP0433474,CNP0178096,CNP0340183
C22H33N2+,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3
nan,nan,nan,nan,nan,Pumiliotoxins, homopumiliotoxins, and allopumiliotoxins,nan
[NH2+]=C1C=2C=CC=CC2N(C3=C1CCC3)CCCCCCCCCC,O=C(NC1C(=O)OCC1)CCCCCCCCCCCCCC,O=C(O)C(=C)CNC(=O)CCCCCCCCCCCCCC,O=C(OC)CNC(=O)CCCCCCCC=CCCCCCC,O=C1NCCCC(O)(CC)CCCC(CC)CCC(=O)C1CC,OC1C(=CC(C)CCC(C)C(O)CC)CN2CCCC2C1(O)C,O=C(NC1CCOC(C)(C)C1)CC2(CCOC(C)(C)C2)CCC
1192,1192,1192,1192,1192,1192,1192
1.0,0.008297231972063966,0.008119215735516782,0.007158174250469977,0.0068351401729838165,0.005724759701764291,0.004659264577950275
1.0,0.4849773967992479
InChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31),InChI=1S/C28H45N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H,29,31)(H,32,33)
457.340338224,457.3430183
CNP0240609,CNP0025872
C25H47NO6,C28H45N2O3
nan,nan
O=C(OCC(NC(=O)C(O)CCCCCCCCCC)C(O)C=CC(O)CCCCC)C,O=C([O-])[C]1[CH][CH][NH+]([CH][C]1C)CCCNC(=O)CCCCCCCC=CCC=CCCCCC
1212,1212
1.0,0.026427572949984733
1.0,0.643652337900255,0.5886453733439878
InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h16-22H,2-15H2,1H3,InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1,InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
318.277009696,318.27914119209,318.27914119209
CNP0246936,CNP0030361,CNP0118155
C18H38O4,C21H36NO+,C21H36NO+
nan,nan,nan
OCC(O)C(O)C(O)CCCCCCCCCCCCCC,O=C(C)C1CCC2C3CCC4CC([NH3+])CCC4(C)C3CCC12C,OC(C=1C=CC=CC1)(CC[N+](CC)(CC)CC)C2CCCCC2
1268,1268,1268
1.0,0.017566951100129714,0.017107083407884142
1.0
InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1
CCMSLIB00005738179
Steroids and steroid derivatives
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C
647
1.0
1.0,0.9981830795738362,0.966608921256756,0.9645336123042844,0.8987484065722684,0.8525377131950761,0.7807299141996201,0.7546834430484399,0.7509291517641474,0.6716779973266478,0.6325153284468743,0.5815658916887885,0.5756472348805795,0.5749690112736942,0.545502497802365,0.5003348131682926
InChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-5-12(4)16(19(25)26)22-17(23)14-8-6-13(7-9-14)10-21-18(24)15(20)11(2)3/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-11(2)9-15(20)18(24)21-10-13-5-7-14(8-6-13)17(23)22-16(12(3)4)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C24H35NO2/c1-15(2)12-20-22-18(5)17(4)14-19-13-16(3)10-8-6-7-9-11-21(26)24(19,22)23(27)25-20/h9,11,13-15,18-20,22H,6-8,10,12H2,1-5H3,(H,25,27),InChI=1S/C24H35NO2/c1-22(2)11-5-12-24(4)19(22)10-13-23(3)18-14-17(7-9-21(26)27)25-15-16(18)6-8-20(23)24/h14-15,19-20H,5-13H2,1-4H3,(H,26,27),InChI=1S/C24H35NO2/c1-8-23(26)25(21-13-10-14-22(17-21)27-7)18-24(5,6)16-15-20(4)12-9-11-19(2)3/h10-11,13-14,16-17H,8-9,12,18H2,1-7H3,InChI=1S/C24H35NO2/c1-23-11-3-5-18-14-24(27-23,15-21(25)22(18)23)19-6-2-4-17(13-19)12-16-7-9-20(26)10-8-16/h7-10,17-19,21-22,26H,2-6,11-15,25H2,1H3,InChI=1S/C22H32N4O/c1-4-6-13-26(14-7-5-2)16-20(27)24-21-17-10-8-9-11-19(17)23-22-18(21)12-15-25(22)3/h8-11H,4-7,12-16H2,1-3H3,(H,23,24,27)/p+1,InChI=1S/C24H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(26)20-21-24(25)27/h6-7,9-10,12-13,15-16,20-21H,2-5,8,11,14,17-19,22H2,1H3,InChI=1S/C24H35NO2/c1-4-27-22(26)18(15-25)20-11-10-19-17-9-8-16-7-5-6-13-23(16,2)21(17)12-14-24(19,20)3/h16-17,19,21H,4-14H2,1-3H3,InChI=1S/C24H35NO2/c1-20(2)9-5-10-21(3)11-6-12-22(4)13-7-14-23(18-26)15-8-16-24(17-25)19-27/h8-9,11,13,15-19H,5-7,10,12,14,25H2,1-4H3,InChI=1S/C24H35NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21-14-15-23-22(17-26)16-25-24(21)27-23/h8,10,12,14,16-17,23-25H,5-7,9,11,13,15H2,1-4H3,InChI=1S/C24H35NO2/c26-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)27-23/h1,3-4,11-12,20-22,25H,2,5-10,13-18H2,InChI=1S/C21H38O5/c1-2-3-7-13-19(23)14-10-12-18(16-20(24)17-22)11-8-5-4-6-9-15-21(25)26/h10,12,14,19-20,22-24H,2-9,11,13,15-17H2,1H3,(H,25,26)/p-1,InChI=1S/C22H32N4O/c1-15(2)21-10-19(11-22-25-24-17(4)27-22)16(3)9-20(21)14-26(5)13-18-7-6-8-23-12-18/h6-9,12,15,19-21H,10-11,13-14H2,1-5H3/p+1
369.2627566000001,369.2627566000001,369.2627566000001,369.2627566000001,369.26677936,369.26677936,369.26677936,369.26677936,369.26488809609,369.26677936,369.26677936,369.26677936,369.26677936,369.26677936,369.26464786391,369.26488809609
CNP0316154,CNP0286723,CNP0337324,CNP0339233,CNP0191511,CNP0250502,CNP0236554,CNP0195292,CNP0025155,CNP0347548,CNP0360189,CNP0436109,CNP0431792,CNP0389942,CNP0049259,CNP0030295
C19H35N3O4,C19H35N3O4,C19H35N3O4,C19H35N3O4,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C22H33N4O+,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C21H37O5-,C22H33N4O+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan
O=C(O)C(NC(=O)C1CCC(CNC(=O)C(N)C(C)C)CC1)CC(C)C,O=C(O)C(NC(=O)C1CCC(CNC(=O)C(N)C(C)C)CC1)C(C)CC,O=C(O)C(N=C(O)C1CCC(CN=C(O)C(N)C(C)CC)CC1)C(C)C,O=C(O)C(N=C(O)C1CCC(CN=C(O)C(N)CC(C)C)CC1)C(C)C,O=C1C=CCCCCC(=CC2C=C(C)C(C)C3C(NC(=O)C123)CC(C)C)C,O=C(O)CCC1=NC=C2C(=C1)C3(C)CCC4C(C)(C)CCCC4(C)C3CC2,O=C(N(C=1C=CC=C(OC)C1)CC(C=C=C(C)CCC=C(C)C)(C)C)CC,OC1=CC=C(C=C1)CC2CCCC(C2)C34OC5(C)CCCC(C3)C5C(N)C4,O=C(NC=1C=2C=CC=CC2N=C3C1CCN3C)C[NH+](CCCC)CCCC,O=C1C=CC(=O)N1CCCCC=CCC=CCC=CCC=CCCCCC,N#CC(C(=O)OCC)=C1CCC2C3CCC4CCCCC4(C)C3CCC12C,O=CC(=CN)C=CC=C(C=O)CCC=C(C)CCC=C(C)CCC=C(C)C,O=CC1=CNC2OC1CC=C2CCC=C(C)CCC=C(C)CCC=C(C)C,O=C1OC2CCCCC2C3(CCCCC3)C1CCCCNC=4C=CC=CC4,O=C([O-])CCCCCCCC(=CC=CC(O)CCCCC)CC(O)CO,N=1N=C(OC1C)CC2C(=CC(C[NH+](C)CC=3C=NC=CC3)C(C2)C(C)C)C
734,734,734,734,734,734,734,734,734,734,734,734,734,734,734,734
1.0,0.9991127604267949,0.978316727971641,0.9773033119723794,0.933705138461777,0.8836135438401419,0.8442026190691084,0.8570525023726302,0.8239319127060035,0.7983312021173102,0.8221429660403164,0.7609365317537868,0.7537804416959392,0.8048505968926835,0.8672581614324075,0.7046528489330416
1.0,0.9739486322002536,0.9394117267599876,0.9316769660883868,0.9171322529441162,0.902332630452519,0.8352112007354467,0.7759024192593336,0.7734986823634963,0.7692551548295116,0.7629364988794556,0.7514833088224737,0.711207368610219,0.6883336960552083,0.6837658589117814,0.6784623013155537,0.6780651299677356,0.6535968484177659,0.5664876923541262,0.5020459543922623,0.4532599113949274
InChI=1S/C24H35NO3/c1-16(2)25-23(26)28-15-24-14-27-21(12-11-20-9-7-6-8-10-20)22(19(24)5)17(3)13-18(24)4/h6-10,13,16,18-19,21-22H,11-12,14-15H2,1-5H3,(H,25,26),InChI=1S/C22H32N4O2/c1-15(2)25-13-11-19-21(25)22(28)23-14-17(24(19)3)8-9-20(27)26-12-10-16-6-4-5-7-18(16)26/h4-7,15,17,19,21H,8-14H2,1-3H3,(H,23,28)/p+1,InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26),InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28),InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28),InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24),InChI=1S/C24H35NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h8,11-13,15,17,19-21H,9-10H2,1-7H3,(H,25,27),InChI=1S/C20H29N7O/c1-25(2)11-17-12-27(24-23-17)13-18-8-16-5-7-26(18)14-19(16)20(28)22-10-15-4-3-6-21-9-15/h3-4,6,9,12,16,18-19H,5,7-8,10-11,13-14H2,1-2H3,(H,22,28)/p+2,InChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3,InChI=1S/C24H35NO3/c1-15(2)12-25-13-18-17(21(25)26)8-9-19(20(18)16(3)22(27)28)24(6)11-7-10-23(4,5)14-24/h8-9,15-16H,7,10-14H2,1-6H3,(H,27,28),InChI=1S/C24H35NO3/c1-15(2)20-9-10-23(14-28-20)17-7-5-16-6-8-18-19(22(26)27-4)11-24(23,21(16)18)13-25(3)12-17/h9,15,17-19H,5-8,10-14H2,1-4H3,InChI=1S/C22H32N4O2/c27-21(25-11-5-2-6-12-25)10-9-19-15-24-22(28)20-13-18(16-26(19)20)23-14-17-7-3-1-4-8-17/h1,3-4,7-8,18-20,23H,2,5-6,9-16H2,(H,24,28)/p+1,InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26),InChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3,InChI=1S/C19H35N3O5/c1-8-14(2)17(21(5)15(3)24)18(25)22(6)16(19(26)27-7)11-9-10-12-20(4)13-23/h13-14,16-17H,8-12H2,1-7H3,InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-17(22)11-16(20(24)25)23-10-7-15(18(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3,InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-18(22)16(20(24)25)11-23-10-7-15(17(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3,InChI=1S/C22H32N4O2/c1-15(2)20-12-18(16(3)11-19(20)14-24-9-10-27-4)13-21-25-26-22(28-21)17-5-7-23-8-6-17/h5-8,11,15,18-20,24H,9-10,12-14H2,1-4H3/p+1,InChI=1S/C20H31N7O/c1-24(2)19-18-20(22-13-21-19)27(14-23-18)12-17(28)25(3)11-15-7-6-10-26-9-5-4-8-16(15)26/h13-16H,4-12H2,1-3H3,InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3,InChI=1S/C21H38O6/c1-2-3-12-19(24)20(25)13-9-11-17(15-18(23)16-22)10-7-5-4-6-8-14-21(26)27/h9,11,13,18-20,22-25H,2-8,10,12,14-16H2,1H3,(H,26,27)/p-1
385.26169398,385.25980271609006,385.26169398,385.26169398,385.26169398,385.25767122,385.26169398,385.25791145218005,385.26169398,385.26169398,385.26169398,385.25980271609,385.26169398,385.26169398,385.25767122,385.26169398,385.26169398,385.25980271609,385.2590086120001,385.26169398,385.25956248391
CNP0210178,CNP0153392,CNP0316240,CNP0208091,CNP0141537,CNP0304567,CNP0314539,CNP0025341,CNP0365159,CNP0432127,CNP0306936,CNP0027222,CNP0210755,CNP0373523,CNP0289486,CNP0425105,CNP0256027,CNP0142376,CNP0414198,CNP0357270,CNP0068840
C24H35NO3,C22H33N4O2+,C24H35NO3,C24H35NO3,C24H35NO3,C19H35N3O5,C24H35NO3,C20H31N7O+2,C24H35NO3,C24H35NO3,C24H35NO3,C22H33N4O2+,C24H35NO3,C24H35NO3,C19H35N3O5,C24H35NO3,C24H35NO3,C22H33N4O2+,C20H31N7O,C24H35NO3,C21H37O6-
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Prenol lipids,nan,nan,nan,nan,nan
O=C(OCC12COC(CCC=3C=CC=CC3)C(C(=CC1C)C)C2C)NC(C)C,O=C1NCC(CCC(=O)N2C=3C=CC=CC3CC2)[NH+](C)C4CCN(C(C)C)C14,OC=1C=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(O)C(=CC)C)C)OC,O=C1NC(CC(C)C)C2C(C(=CC3C=C(C)CCCC(=O)CCC(=O)C132)C)C,O=C1C=CC(O)CCCC(=CC2C=C(C)C(C)C3C(NC(=O)C123)CC(C)C)C,O=C(NO)CC(C(=O)NC(C(=O)N1CCCC1CO)C(C)C)CCCCC,O=C1NC(OC)(C=C1C(=O)C2C(C(=CC)C)C(=CC3CC(C)CC(C)C32)C)C,O=C(NCC=1C=NC=CC1)C2C[NH+]3CCC2CC3CN4N=NC(=C4)C[NH+](C)C,O=C1C=CC2(C(=C1C)C3OC(=O)C(CN4CCC(C)CC(C)(C)C4)C3CC2)C,O=C1C2=CC=C(C(=C2CN1CC(C)C)C(C(=O)O)C)C3(C)CCCC(C)(C)C3,O=C(OC)C1CC23C4=C(CCC41)CCC(CN(C)C2)C53COC(=CC5)C(C)C,O=C(N1CCCCC1)CCC2CNC(=O)C3CC(NCC=4C=CC=CC4)C[NH+]32,OC(=NCC(C)C)C=CCCCCCCCCC=CC1=CC=C2OCOC2=C1,O(C1=CC=C(C=C1OC)CNCCC(C2=CC=C(OC(C)C)C=C2)C(C)C)C,O=CN(C)CCCCC(C(=O)OC)N(C(=O)C(N(C(=O)C)C)C(C)CC)C,O=C(OC1C(=C)C2CCC13C4CC5C6(C)CN(CC)C4C5(CCC6)C3C2O)C,O=C(OC1C(=C)C2CCC31CC4C5N(CC)CC6(C)CCCC5(C3C2O)C46)C,N=1N=C(OC1C=2C=CN=CC2)CC3C(=CC(C[NH2+]CCOC)C(C3)C(C)C)C,O=C(N(C)CC1CCCN2CCCCC21)CN3C=NC=4C3=NC=NC4N(C)C,O=C(OC1C(=C)C2CCC3C1(CCC4C5(C)CN6CCOC6C43CCC5)C2)C,O=C([O-])CCCCCCCC(=CC=CC(O)C(O)CCCC)CC(O)CO
649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649
1.0,0.9832239162934793,0.9594852242739873,0.9929454692676142,0.9823351644622478,0.966220240696693,0.9286708442224844,0.8775254783647455,0.9006090188781278,0.8786774843548785,0.8950592559767268,0.8747982173032364,0.8454916159321628,0.8372445278348813,0.864337250887158,0.8560810877521113,0.8590284169463197,0.8179550874571732,0.7717434941378248,0.7650072785176284,0.8148131856444696
1.0,0.9464651877794222,0.879734695416251,0.8680713466360359,0.8386787887449586,0.8375557777089079,0.8300668855337447,0.7933388441684852,0.7780040870997679,0.7699049325343237,0.7686547996241894,0.7645647287009882,0.720170673526777,0.7129762162015085,0.7058115008917455,0.6790867891380739,0.6780773018630667,0.5637721457241522,0.2915060892184222
InChI=1S/C19H33N3O3/c23-18(24)13-16-6-10-22(19(25)15-3-1-2-4-15)14-17(16)5-9-21-11-7-20-8-12-21/h15-17,20H,1-14H2,(H,23,24),InChI=1S/C19H33N3O3/c1-3-18(24)10-5-4-9-17-15-19(25)21-12-8-14-22(16(2)23)13-7-6-11-20-17/h4-5,9-10,17-18,20,24H,3,6-8,11-15H2,1-2H3,(H,21,25),InChI=1S/C24H33NO/c1-3-4-5-6-7-8-9-10-11-21-14-18-23(19-15-21)25-24(26)22-16-12-20(2)13-17-22/h12-19H,3-11H2,1-2H3,(H,25,26),InChI=1S/C19H33N3O3/c1-14(2)20-12-19-18(23)7-6-16(24-19)10-15-11-17(25-21-15)13-22-8-4-3-5-9-22/h11,14,16,18-20,23H,3-10,12-13H2,1-2H3,InChI=1S/C19H32N3O3/c1-19(2,3)18-17(23)15(13-21-4-8-24-9-5-21)12-16(20-18)14-22-6-10-25-11-7-22/h12,20,23H,4-11,13-14H2,1-3H3/p+1,InChI=1S/C19H33N3O3/c1-13(2)4-7-20-17-11-18(24)16(12-23)15(17)10-14-5-8-21-19(22-14)6-9-25-3/h5,8,13,15-18,20,23-24H,4,6-7,9-12H2,1-3H3,InChI=1S/C19H33N3O3/c1-19(2,3)12-21-16-10-17(24)15(11-23)14(16)9-13-5-7-20-18(22-13)6-8-25-4/h5,7,14-17,21,23-24H,6,8-12H2,1-4H3,InChI=1S/C19H33N3O3/c1-22-13-17(20-12-14-5-6-14)4-2-3-15(11-18(22)23)19(24)21-16-7-9-25-10-8-16/h14-17,20H,2-13H2,1H3,(H,21,24),InChI=1S/C19H33N3O3/c1-25-12-11-21-9-8-16-14-22(10-7-15(16)13-18(21)23)19(24)20-17-5-3-2-4-6-17/h15-17H,2-14H2,1H3,(H,20,24),InChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25),InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3,InChI=1S/C24H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25-21/h6-7,9-10,15-16,18-20H,2-5,8,11-14,17H2,1H3,(H,25,26),InChI=1S/C24H33NO/c1-3-5-6-7-8-9-10-19-26-24-17-13-22(14-18-24)20-25-23-15-11-21(4-2)12-16-23/h11-18,20H,3-10,19H2,1-2H3,InChI=1S/C19H33N3O3/c1-2-15-14-22(19(24)16-3-4-16)7-5-17(15)13-18(23)20-6-8-21-9-11-25-12-10-21/h15-17H,2-14H2,1H3,(H,20,23),InChI=1S/C24H33NO/c1-19(20-10-6-4-7-11-20)25-16-14-23(21-12-8-5-9-13-21)22-15-17-26-24(2,3)18-22/h4-13,19,22-23,25H,14-18H2,1-3H3,InChI=1S/C19H33N3O3/c1-14(23)20-7-10-21-8-6-16-13-22(18(25)12-19(2,3)4)9-5-15(16)11-17(21)24/h15-16H,5-13H2,1-4H3,(H,20,23),InChI=1S/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3,InChI=1S/C19H33N3O3/c1-15(2)18(23)21-10-17-11-25-8-5-22(17)19(14-21)12-20(13-19)9-16-3-6-24-7-4-16/h15-17H,3-14H2,1-2H3,InChI=1S/C21H36O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h14-17H,6-13H2,1-5H3,(H,23,24)/p-1
351.252191916,351.252191916,351.256214676,351.252191916,351.25164333609,351.252191916,351.252191916,351.252191916,351.252191916,351.252191916,351.256214676,351.256214676,351.256214676,351.252191916,351.256214676,351.252191916,351.256214676,351.252191916,351.25408317991
CNP0052426,CNP0251539,CNP0022616,CNP0261682,CNP0055393,CNP0011493,CNP0348928,CNP0306410,CNP0158327,CNP0080267,CNP0338901,CNP0268038,CNP0022311,CNP0023636,CNP0120771,CNP0028923,CNP0362961,CNP0148509,CNP0041037
C19H33N3O3,C19H33N3O3,C24H33NO,C19H33N3O3,C19H33N3O3+,C19H33N3O3,C19H33N3O3,C19H33N3O3,C19H33N3O3,C19H33N3O3,C24H33NO,C24H33NO,C24H33NO,C19H33N3O3,C24H33NO,C19H33N3O3,C24H33NO,C19H33N3O3,C21H35O4-
nan,Carboxylic acids and derivatives,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan
O=C([O-])CC1CCN(C(=O)C2CCCC2)CC1CCN3CC[NH2+]CC3,O=C1NCCCN(C(=O)C)CCCCNC(C=CC=CC(O)CC)C1,O=C(NC1=CC=C(C=C1)CCCCCCCCCC)C2=CC=C(C=C2)C,OC1CCC(OC1CNC(C)C)CC2=NOC(=C2)CN3CCCCC3,O[C]1[C]([CH][C](CN2CCOCC2)[NH2+][C]1C(C)(C)C)CN3CCOCC3,OCC1C(O)CC(NCCC(C)C)C1CC2=NC(=NC=C2)CCOC,OCC1C(O)CC(NCC(C)(C)C)C1CC2=NC(=NC=C2)CCOC,O=C1N(C)CC(NCC2CC2)CCCC(C(=O)NC3CCOCC3)C1,O=C(NC1CCCCC1)N2CCC3CC(=O)N(CCOC)CCC3C2,O=C1NCCCCN(C(=O)C)CCCN2C(C=CCC2C(O)CC)C1,O1CCC(C2=CC=C(C=C2)C)(CCNCC=3C=CC=CC3)CC1(C)CC,O=C1C=C(NC=2C=CC=CC12)CCCCCC=CCC=CCCCCC,N(=CC1=CC=C(OCCCCCCCCC)C=C1)C2=CC=C(C=C2)CC,O=C(NCCN1CCOCC1)CC2CCN(C(=O)C3CC3)CC2CC,O1CCC(CC1(C)C)C(C=2C=CC=CC2)CCNC(C=3C=CC=CC3)C,O=C(NCCN1C(=O)CC2CCN(C(=O)CC(C)(C)C)CC2CC1)C,O1CCC(CC=2C=CC=CC2)(CCNC(C=3C=CC=CC3)C)CC1(C)C,O=C(N1CC2N(CCOC2)C3(C1)CN(CC4CCOCC4)C3)C(C)C,O=COC1(C)CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)[O-]
733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733
0.9422744968275989,0.887419434182138,0.8560170009115475,0.8504629808482904,0.8345649211782342,0.8382775643894116,0.8348707852984226,0.8365956915892282,0.8186418503586786,0.8103008998978907,0.8125032340451495,0.8016164187413604,0.7888553863692335,0.7916092261975743,0.782930789121381,0.7754636453306161,0.7692149893011482,0.7185791234754355,1.0
1.0
InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CCMSLIB00005465409
Steroids and steroid derivatives
[H][C@]12[C@@]3([C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]1(C)[C@@H]([C@@H](CCC(O)=O)C)CC2)[H]
735
1.0
1.0,1.0,1.0
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
,,
CCMSLIB00005738651,CCMSLIB00005738651,CCMSLIB00005738651
,,
Steroids and steroid derivatives,Steroids and steroid derivatives,Steroids and steroid derivatives
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
736,736,736
1.0,1.0,1.0
1.0,0.966886141357962,0.955287314344452,0.8239010483327859,0.8238638792036077,0.7940489892749044,0.7879196957190173,0.7241246243073105,0.6745398670377615,0.6423958236745563,0.5513801484713958,0.5287512064016203,0.5238127646847941
InChI=1S/C24H42N2O4/c1-15(23(29)25-17-7-5-6-8-17)18-9-12-24(3)13-10-19(16(2)21(24)22(18)28)26-20(27)11-14-30-4/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27),InChI=1S/C24H42N2O4/c1-15(23(29)25-17-8-6-5-7-9-17)18-10-12-24(3)13-11-19(26-20(27)14-30-4)16(2)21(24)22(18)28/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3,InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3,InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3,InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3,InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3,InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3,InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3,InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3,InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3,InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3
422.31445782399993,422.31445782399993,422.31445782399993,422.318480584,422.314457824,422.318480584,422.318480584,422.314457824,422.318480584,422.318480584,422.318480584,422.318480584,422.318480584
CNP0222364,CNP0287988,CNP0069388,CNP0314448,CNP0168254,CNP0404269,CNP0130933,CNP0219883,CNP0360829,CNP0180799,CNP0209817,CNP0255593,CNP0427188
C24H42N2O4,C24H42N2O4,C24H42N2O4,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C29H42O2,C29H42O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)N3CCCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCCC3)C)C(O)C2C1C)COC,OCC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C,O=C(N1CCOCC1)CCC23CCC(O)(C)CC3C(C)(C)CC2NC4CCOCC4,O=C1C=C2C(=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C,OC1CC2(C)C(CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C)C(C)(C)C1O,O=C1OC2CCC(NC2C)CCCCCC(=O)OC3CCC(NC3C)CCCCC1,O=C1C(=CC(=CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)C=C1C(C)(C)C)C(C)(C)C,O=C(C=1C=CC=C(O)C1)C(C)(CC=C(C)C)C(C(=C)C)C(CC=C(C)C)CCC(=C)C,O=C1C=C2C(CCC3(C)C2CCC3C(C=CC(CC)C(C)C)C)C4(C1=CC(=O)CC4)C,O=C1OC2C3=C(C(C(=C)C)CC3)C4CCC5C(C)(CCC6(C)C(C)(C)CCC56C)C14C2,O=C(C=C(C)C)CC(C)C1CCC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C
750,750,750,750,750,750,750,750,750,750,750,750,750
0.9982447020122153,1.0,0.9786065990792894,0.8945943408753617,0.9409729267886403,0.9520931053348796,0.8775269069882773,0.8812869079154794,0.8173936960833272,0.809350995942707,0.7990002475915496,0.7850628691339765,0.8194745653002758
1.0,1.0,1.0
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
,,
CCMSLIB00005738651,CCMSLIB00005738651,CCMSLIB00005738651
,,
Steroids and steroid derivatives,Steroids and steroid derivatives,Steroids and steroid derivatives
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
844,844,844
1.0,1.0,1.0
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388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.258674264,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.26245679182,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632
CNP0172000,CNP0287370,CNP0354661,CNP0130505,CNP0320908,CNP0227085,CNP0345313,CNP0166893,CNP0357708,CNP0248566,CNP0238246,CNP0345957,CNP0036894,CNP0435081,CNP0212431,CNP0238421,CNP0318229,CNP0236354,CNP0288073,CNP0338071,CNP0113947,CNP0091100,CNP0322597,CNP0071504,CNP0018151,CNP0434134,CNP0056322,CNP0227567,CNP0324636,CNP0126158,CNP0353512,CNP0120232,CNP0004191,CNP0269230,CNP0226457,CNP0267081,CNP0331531,CNP0151925,CNP0174377,CNP0157680,CNP0299330,CNP0226058,CNP0200058,CNP0370008,CNP0321031,CNP0116140,CNP0322330,CNP0318728,CNP0153806,CNP0226815,CNP0242036,CNP0129553,CNP0281108,CNP0413501,CNP0148661,CNP0354416,CNP0175427,CNP0074627,CNP0292756,CNP0090943,CNP0235833,CNP0285785,CNP0326013,CNP0200491,CNP0158796,CNP0329435,CNP0295996,CNP0159665,CNP0090066,CNP0144861,CNP0232355,CNP0407146,CNP0333331,CNP0196971,CNP0306710
C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C20H32N6O2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4-2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,Dioxanes,nan,nan,nan
O=C(OC1C2(C=CC31CCC4C(OO)(C)CCCC4(C)C3CC2)C)C(=CC)C,O=C1OC(C(O)C=CC(C(=O)C=CCCC(=C)C(C)C1)C)C(C=CCCC)C,O=C(C(=CC=CC1C(C(=CC)C)C2(OC2C3CC(O)(C)C(OC)CC13)C)C)C,O=C(C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C(=O)CC12C)C,O=C(O)CC1=CC2CCC3C(C)(CCC4C(C)(CO)CCCC43C)C2CC1=O,O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CC32)C(OC(=O)C(C)C)C4,O=C(N1CCCC1)C2OC(CCC2O)CC[NH+]3CCN(C=4C=CC=CC4)CC3,O=C(CCC1=CC=C(O)C(OCCCCCC)=C1)CC(O)C2C=CC(C)CC2,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12,O=C(O)CCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CCC12C,O=C(O)C1(COC(=O)C(C)C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4,O=C(C)C12OC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC31C)(C)C,O=C1C(=CC=C2N1CC3CC2C[NH+](CC4CCCCC4)C3)NC(=O)CCOC,O=C1OC(C(O)=C1C)(C)CCCCCCCCCCCCC2=CC=C(O)C=C2,O=C(O)C1(C)CCCC2(C)C1CCC34CC(C(=C)C3OC(=O)C(C)C)CCC24,O=C(O)C=1C(O)=CC(O)=CC1CCCCCCCC=CCC=CCCCCC,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CC(O)C(=O)O)C2(C)CC1,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3C(=CCC12)CC(C=C)(C)CC3,O=C(O)C(C)C1CCC2(C3=C(CCC12C)C4(C)CCC(C(=O)O)(C)C4CC3)C,O=C(OC)CC1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)CCC=C(C)C,OC1=C(OC)C=C(OCC)C(O)=C1CCCCCCCC=CCC=CCC=C,O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(C)C23C,O=C(OC1CC2=CCC3C(CCC4(C)C3CC(C)C4(O)C(=O)C)C2(C)CC1)C,OC12OC(C(=C1)C3OC(C)C(O3)C)CC4C5=C(CCC5(C)CCC42C)C(C)C,O=C1CCC2(C)C3CC(O)C4(C)C5C(=CCC4C3CCC2C1(C)C)COC5O,O=C1C=C(OC1(O)C)C(=CC(=CC(C=C(C(=O)C(C)CC(C)CC)C)C)C)C,O=C(OC)C1CCN(C(=O)CC2CC[NH+](CC=3C=CN=CC3)CC2CC)CC1,O=C(OCC1(C(=O)CCC2(C)C1CCC3(C)C2CCC4C=CC(O)C43C)C)C,O=C(OCCC(C)CCC=1C(=C(C=C2C1CCC(OC(=O)C)C2(C)C)C)C)C,O=C(C)C(O)C(O)CC(=CCCC(C=CC=C(C)CCCC1=COC=C1)C)C,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C,O=C(OC1CC2C3(C)CCC(=O)C(C)(C)C3CCC2(C)C4(C)C(O)C=CC14)C,O=C(NCC1N2CCC(C1)C(CN3CCN(C4=NC=CC=N4)CC3)C2)COC,O=C(OCCCC)C(=C1C(=O)C=C(C)CCC2OC2(C)CCC=C(C)CC1)C,O=CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C(=CO)C)C)C)C)C,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C)C)CCCCCCCCCCCCC,O=C(OCC1(C)CCCC2(C)C3CCC(C=C)=C(C)C3CC(OC(=O)C)C12)C,O=C(OC1(C)CCC(=O)C(=C)CC2OC1C3C2C(=C)CCC3C(C)C)CCC,O=C(C=1C(O)=CC(O)=CC1O)CCCCCCCCC=CCC=CCCCC,O=C(OC1C(=CC=C(C)CCC=C(C)CCC2OC2(C)C1C(=O)C)C(C)C)C,O=C1C=C(OC=2C=C(O)C=C(O)C12)CCCCCCCCCCCCCCC,O=C(OCC1=CC=C(C(OC(=O)C)CC(=CCCC(=CCC1)C)C)C(C)C)C,O=C1C=2C(O)=CC(O)=CC2OC(=CCCCCCCCCCCCCCC)C1,O=C(OCC1(C)CCCC2(C)C3CCC4C(=CC3(C4)C(OC(=O)C)CC12)C)C,O=C(OCC1(C)CCCC2(C)C3CCC4C(=C)CC3(C4)C(OC(=O)C)CC12)C,O=C(OC1C(=C)CCC=C(C)CC(OC(=O)C)C(=CC=C(C)CC1)C(C)C)C,O=C(OCC1(C)CCCC2(C)C3CCC4(C=CC3(C4)C(OC(=O)C)CC12)C)C,O=C(OC)CC(=O)OCC1(C=C)CC2=CCC3C(C)(C)CCCC3(C)C2CC1,O=C(OCC1(C)CC(OC(=O)C)CC2(C)C3C(=CCC12)CC(C=C)(C)CC3)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC21)C,O=C(OCC1(C)CCCC2(C)C1CC(OC(=O)C)C34CC5C(CC23)C5(C)C4)C,O=C(OCC1(COC(=O)C)CCCC2(C)C(C(=C)CCC12)CC=C(C=C)C)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C3=C(CCC21)CC(C=C)(C)CC3)C,O=C(OC(C=C(C)C)CC(=C)C1CC(OC(=O)C)C2(C)C3CCC(C)C3C12)C,O=C1OC(CC=C1)CCC2C(C=CC3CC(C)CC(OC(=O)C(C)CC)C32)C,O=C(OC)CC(=O)OC1CC2C(C)(C)CCCC2(C)C34CCC(C(=C)CC13)C4,O=C(OCC=C(COC(=O)C)CCC1(C)C(C)CCC2(C(=C)C=CCC21)C)C,O=C(OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1)CC,O=C(OCC1=CC(OC(=O)C)C2C(C)(C)CCCC2(C)C1CC=C(C=C)C)C,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCCCCCC(C)C,O=C(OC1CC(C(=CCC=C(C)C)C)C2C3C(C)CCC3(OC(=O)C)C12C)C,O=C1OC2CC(=O)CC2(CC=C(C)CCC=C(C)CCC=C(C)C)C(OC)C1,O=C(OC=CC(=COC(=O)C)CCC=C(C)CCC1C(=CCCC1(C)C)C)C,O=C(OC=CC(=COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)C)C,O=C(OCC1(COC(=O)C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C)C,O=C1OC2CC(=O)CC(OC)C2(CC=C(C)CCC=C(C)CCC=C(C)C)C1,O=C(OCC1(COC(=O)C)CCCC2(C)C3CCC4C(=C)CC3(CCC12)C4)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C,O=C([O-])C1=CC=C(C(=C1C(=O)[O-])CC(CC)CCCC)CC(CC)CCCC,O=C(OCC1CCC(=C2CC3C(=O)OC3C21)C4(C)CCCC(C)(C)C4)CCC,O=C(OC=CC(=COC(=O)C)CCC=C(C)CCC=C(C)CCC=C(C)C)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCC=3C=CC=CC3,O=C(OC=1C=C(C=C(OC(=O)C)C1C)CCCCCCCC=CCCCC)C,O=C1OC(C=C1CCCCCCC=CCCCCCCC2=CC(OC2=O)C)C,O=C1OC2(C(=O)C(C)CC)C(=O)C1(CC=C(C)C)CC(CC=C(C)C)C2(C)C
873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873,873
0.9718569382754672,0.8864002906583769,0.8838813755352276,0.9828437394658859,0.9569360398109827,0.9565663013104116,0.846689862042754,0.8433729031240267,0.875683316074302,0.9779926728974185,0.9495423757113243,0.8731079475206797,0.823272344051897,0.8385908280742759,0.9498663147774483,0.825200176414517,0.9990818459059556,0.869727005599253,1.0,0.8464436408459405,0.8089682889047418,0.8547078048421437,0.8807136861209339,0.8187137768375644,0.8532875296291497,0.8105459489708042,0.802332001387611,0.8751302295149074,0.777129005276698,0.7877356275336754,0.8383060823672738,0.8353927578086698,0.7621194450890675,0.7841530533678628,0.7660880731719354,0.7514734929477553,0.7940991470280894,0.7947822323268581,0.7580199625326745,0.7782830757710494,0.7445567690317615,0.7661072718408941,0.7452281700189713,0.7920335371302538,0.8343838334484528,0.7670147300447584,0.7910638763921828,0.7764705641262675,0.7891357178275799,0.7790812931707193,0.9078844563195414,0.7771965145318915,0.7766871419121115,0.7757428732391529,0.7769082322042659,0.7928941603406083,0.7658474887638268,0.7768040058270161,0.7606955909222104,0.7371353944833605,0.7546105375240542,0.7558503851672914,0.721317930937297,0.7250218120701946,0.7541020806844393,0.7530606947153384,0.7746663633098779,0.751350586236169,0.6925633543751079,0.7366363552805951,0.6965023805364123,0.7040521192726329,0.6851463470159772,0.7297684537966654,0.709709358892068
1.0
InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
CCMSLIB00005464731
Steroids and steroid derivatives
C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O
932
1.0
1.0,0.9244135123243432
InChI=1S/C29H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(2)31-29(28)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,2-3,6,9,12,15,18,21-25H2,1H3,InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3
420.30283052,420.30283052
CNP0169582,CNP0326856
C29H40O2,C29H40O2
nan,nan
O=C1OC(=C)C=C1CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C1C=C2C(=C3C=CC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C
646,646
1.0,0.9641653471999786
1.0
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
CCMSLIB00005465672
Steroids and steroid derivatives
[H][C@@]12[C@H](O)[C@@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C
933
1.0
1.0
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
CCMSLIB00006112917
Steroids and steroid derivatives
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
1060
1.0
1.0
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CCMSLIB00005738117
Steroids and steroid derivatives
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C
1082
1.0
1.0,0.8777434842982652,0.8762311391961609,0.7693953702373368,0.7599666628924832,0.7195203304422426,0.6756571756188735,0.6636932874489093,0.6572445414514033,0.6135483952966033,0.6049436227392307,0.603103761547744,0.5809755592148549,0.5808111435909372,0.5747629567476907,0.5733142089023299,0.5685891057123722,0.56252227974302,0.5510512417977117,0.5479376125695584,0.5324422940475477,0.5289090622548155,0.525211272433384,0.5237026078253052,0.5199097191951569,0.5196486649904812,0.5013186863160404,0.4925941950330635,0.4481670241050579,0.4456969003099099,0.4339707156492625,0.4156989100094173,0.4123854634060291,0.3741549183014408,0.369378128308532,0.3171171114781743,0.2960342752123605
InChI=1S/C27H36O4/c1-20(11-8-9-12-22(3)19-28)13-10-14-21(2)15-16-25-26(5,6)17-24(31-23(4)29)18-27(25,7)30/h8-15,19,24,30H,17-18H2,1-7H3,InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3,InChI=1S/C23H30N6O2/c1-28-19(7-8-21(30)26-14-17-5-4-10-24-13-17)15-27-23(31)22-20(28)9-12-29(22)16-18-6-2-3-11-25-18/h2-6,10-11,13,19-20,22H,7-9,12,14-16H2,1H3,(H,26,30)(H,27,31)/p+2,InChI=1S/C27H36O4/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24(30)19-27-25(4,5)17-23(29)18-26(27,6)31-27/h7-16,23,29H,17-19H2,1-6H3,InChI=1S/C27H36O4/c1-19(25-20(2)16-27(6,30)22(4)31-25)14-12-10-8-7-9-11-13-15-26(5)17-23(18-28)24(29)21(26)3/h7-17,21-22,25,28,30H,18H2,1-6H3,InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30),InChI=1S/C27H36O4/c1-24-15-18-9-11-26(10-8-16(14-26)12-17-6-4-5-7-19(17)28)25(24,2)22(18)23-20(29)13-21(31-3)27(23,24)30/h4-7,13,16,18,21-23,28-30H,8-12,14-15H2,1-3H3,InChI=1S/C27H36O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-14,16-18,28H,6-8,10-11,15H2,1-5H3,(H,29,30),InChI=1S/C27H36O4/c1-24-18-9-11-26(10-8-16(15-26)12-17-6-4-5-7-20(17)28)25(24,2)19(13-18)23-21(29)14-22(31-3)27(23,24)30/h4-7,14,16,18-19,22-23,28-30H,8-13,15H2,1-3H3,InChI=1S/C22H36N2O6/c1-27-14-12-24(13-15-28-2)11-10-19-8-9-20(25)21(30-19)22(26)23-16-17-4-6-18(29-3)7-5-17/h4-7,19-21,25H,8-16H2,1-3H3,(H,23,26),InChI=1S/C27H36O4/c1-15(2)24-25(30)20(14-23-26(6,7)10-9-11-27(23,24)8)17(4)19-13-21(29)16(3)12-22(19)31-18(5)28/h12,14,19,22-24H,1,4,9-11,13H2,2-3,5-8H3,InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31),InChI=1S/C25H33N3O3/c1-28(14-13-17-11-12-22(30-2)23(15-17)31-3)16-24(29)27-25-18-7-4-5-9-20(18)26-21-10-6-8-19(21)25/h11-12,15H,4-10,13-14,16H2,1-3H3,(H,26,27,29)/p+1,InChI=1S/C27H36O4/c1-19(9-6-10-20(2)13-8-14-22(4)27(30)31)11-7-12-21(3)15-16-24-18-25(28)17-23(5)26(24)29/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31),InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-25(29)21-23(31-2)22-26(27)30/h4-5,7-8,10-11,13-14,16-17,21-22,29-30H,3,6,9,12,15,18-20H2,1-2H3,InChI=1S/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3,InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)22(5)17-26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31),InChI=1S/C27H36O4/c1-17(10-11-23(30)31)8-7-9-18(2)24-19(28)16-21-26(5)15-13-22(29)25(3,4)20(26)12-14-27(21,24)6/h7-11,20-21H,12-16H2,1-6H3,(H,30,31),InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3,InChI=1S/C27H36O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,24,28-30H,6-7,10,12-13H2,1-5H3,InChI=1S/C27H36O4/c1-24-12-8-21-25(2)10-5-11-27(21,16-30-23(25)28)20(24)9-13-26(3)22(24)15-17-14-18(29-4)6-7-19(17)31-26/h6-7,14,20-22H,5,8-13,15-16H2,1-4H3,InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,17,19-22,29H,7,10-16H2,1-3H3,InChI=1S/C23H32N6O2/c1-17(30)27-12-14-28(15-13-27)21-16-18(9-10-24-21)22-25-23(31-26-22)20-8-5-11-29(20)19-6-3-2-4-7-19/h9-10,16,19-20H,2-8,11-15H2,1H3,InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3,InChI=1S/C27H36O4/c1-24(2)20(28)10-11-26(4)22(24)19(31-23(30)17-8-6-5-7-9-17)14-18-15-21(29)25(3)12-13-27(18,26)16-25/h5-9,18-20,22,28H,10-16H2,1-4H3,InChI=1S/C27H36O4/c1-15-10-22-24(2,14-21(15)31)6-8-27(5)23-20(30)12-16-11-18(28)19(29)13-17(16)25(23,3)7-9-26(22,27)4/h11-13,15,20,22-23,28,30H,6-10,14H2,1-5H3,InChI=1S/C27H36O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h6,8,11,16,18-20,22-24,29H,1,5,7,9-10,12-14H2,2-4H3,InChI=1S/C27H36O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,28H,7-9,12-14H2,1-6H3,InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3,InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h8,19-20H,9-14H2,1-7H3,InChI=1S/C27H36O4/c1-31-25-19-22(28)18-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-16-23(29)27(26(21)25)24(30)17-20/h3,5,16-19,28-30H,2,4,6-15H2,1H3,InChI=1S/C27H36O4/c1-17-14-19(28)15-18-9-13-27(6,30-23(17)18)16-21-20-10-12-26(4,5)31-24(21)25(2,3)11-7-8-22(20)29/h10,12,14-15,24,28H,7-9,11,13,16H2,1-6H3,InChI=1S/C27H36O4/c1-18-14-20(28)15-19-8-11-25(5,30-22(18)19)17-21-16-24(4)9-7-10-26(24,6)27(29-21)13-12-23(2,3)31-27/h12-16,28H,7-11,17H2,1-6H3,InChI=1S/C27H36O4/c1-15-17-11-21-26(4)9-7-22(28)25(2,3)20(26)13-23(29)27(21,5)18(17)12-19(30-6)24(15)16-8-10-31-14-16/h8,10,12,14,20-23,28-29H,7,9,11,13H2,1-6H3,InChI=1S/C27H36O4/c1-18(2)12-24(28)13-19(3)8-7-9-20(4)14-25(29)15-21(5)10-11-23-17-26(30)16-22(6)27(23)31/h8,10,12,14,16-17,30-31H,7,9,11,13,15H2,1-6H3,InChI=1S/C27H36O4/c1-18(2)8-11-24(30)27(6)13-7-12-26(27,5)17-23(29)14-19(3)9-10-21-16-22(28)15-20(4)25(21)31/h8-9,15-16H,7,10-14,17H2,1-6H3,InChI=1S/C20H40O9/c1-8-25-13-14(26-9-2)15(11-21-4)28-20-19(24-7)18(27-10-3)17(23-6)16(29-20)12-22-5/h14-20H,8-13H2,1-7H3
424.261359632,424.261359632,424.25757710418,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.257336872,424.261359632,424.261359632,424.2594683680899,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.258674264,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.2672328599999
CNP0395497,CNP0130951,CNP0060304,CNP0244278,CNP0135176,CNP0177974,CNP0103555,CNP0427406,CNP0227355,CNP0280569,CNP0116987,CNP0184893,CNP0305905,CNP0297397,CNP0146577,CNP0120806,CNP0143533,CNP0247396,CNP0181075,CNP0172089,CNP0108110,CNP0276089,CNP0377161,CNP0147775,CNP0161457,CNP0338048,CNP0125172,CNP0430999,CNP0187851,CNP0316481,CNP0150198,CNP0256525,CNP0184973,CNP0140455,CNP0193071,CNP0111393,CNP0347764
C27H36O4,C27H36O4,C23H32N6O2+2,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C22H36N2O6,C27H36O4,C27H36O4,C25H34N3O3+,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C23H32N6O2,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C20H40O9
nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CC(=CC=CC=C(C=CC=C(C=C=C1C(O)(C)CC(OC(=O)C)CC1(C)C)C)C)C,O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC=C5C=CC(=O)C5(C)C4CCC23C,O=C(NCC=1C=NC=CC1)CCC2CNC(=O)C3C(CC[NH+]3CC4=NC=CC=C4)[NH+]2C,O=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC12OC2(C)CC(O)CC1(C)C)C)C)C,O=C1C(=CC(C=CC=CC=CC=CC=C(C)C2OC(C)C(O)(C=C2C)C)(C)C1C)CO,O=C(O)C(=CCCC(=CCCC1(OC2=C(C=C1)C=C(O)C=C2C)C)C)CCC=C(C)C,OC=1C=CC=CC1CC2CCC3(CCC4CC5(C)C6(O)C(OC)C=C(O)C6C4C35C)C2,O=C(O)C(=CCCC(=CCCC(=CCCC1(OC2=C(C=C1)C=C(O)C=C2C)C)C)C)C,OC=1C=CC=CC1CC2CCC3(CCC4CC5C6C(O)=CC(OC)C6(O)C4(C)C53C)C2,O=C(NCC1=CC=C(OC)C=C1)C2OC(CCN(CCOC)CCOC)CCC2O,O=C(OC1C=C(C(=O)CC1C(=C)C2=CC3C(C)(C)CCCC3(C)C(C2=O)C(=C)C)C)C,O=C1C=C(C(=O)C(=C1)CC=C(C)CCC=C(C)CCC=C(C(=O)O)CCC=C(C)C)C,O=C(NC=1C2=C(N=C3C1CCCC3)CCC2)C[NH+](C)CCC4=CC=C(OC)C(OC)=C4,O=C1C=C(C(=O)C(=C1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C(=O)O)C)C,O=C(C=1C(O)=CC(OC)=CC1O)CCCC=CCC=CCC=CCC=CCC=CCC,O=C1C=CC(=O)C2C1C3C(=CC42CCC5C(C(=O)OC)(C)CCCC5(C)C4C3)C(C)C,O=C(O)C(=CCCC(=CCCC(=CCC1=CC(=O)C(=CC1=O)C)C)C)CCC=C(C)C,O=C(O)C=CC(=CC=CC(=C1C(=O)CC2C1(C)CCC3C(C(=O)CCC32C)(C)C)C)C,O=CC=C(C)CCC1C(=C)CC(OC(=O)C=2C=CC=CC2)C3C(C)(CO)CCCC13C,OC=1C=C(C(O)=C(C1)CC=C(C)CC(O)C=C(C)CCC=C(C)CC=2OC=C(C2)C)C,O=C1OCC23CCCC1(C)C3CCC4(C)C5CC6=CC(OC)=CC=C6OC5(C)CCC42,O=CC1(C)CCCC2(C)C1C(OC(=O)C=3C=CC=CC3)CC4CC(O)C5(C)CCC42C5,O=C(N1CCN(C2=NC=CC(=C2)C3=NOC(=N3)C4N(CCC4)C5CCCCC5)CC1)C,O=C(OC1CC2CC(=O)C3(C)CCC2(C3)C4(C)CCCC(C)(CO)C14)C=5C=CC=CC5,O=C(OC1CC2CC(=O)C3(C)CCC2(C3)C4(C)CCC(O)C(C)(C)C14)C=5C=CC=CC5,O=C1C=C2C(C=C1O)=CC(O)C3C2(C)CCC4(C)C5CC(C(=O)CC5(C)CCC34C)C,O=C1C=CC2(C(=C1)C(O)CC3C2CCC4(C)C3CC5OC6(OCC(=C)CC6)C(C)C54)C,O=C(C=C(C)C)C(=O)C(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C,O=C1OC(=C(C=2OC3(C(=C)CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)CC12)C)C,O=C1OC(=C(C=2OC3(C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C)CC12)C)C,OC1=CC(OC)=C2C(=C1)CCCCCC=CCCCCCCCC3=CC(O)=C2C(O)=C3,O=C1C=2C=CC(OC(C2CC3(OC=4C(=CC(O)=CC4CC3)C)C)C(C)(C)CCC1)(C)C,OC=1C=C(C=2OC(C)(CC=3OC4(OC(C=C4)(C)C)C5(C)CCCC5(C3)C)CCC2C1)C,OC1CCC2(C)C3CC=4C(=CC(OC)=C(C5=COC=C5)C4C)C3(C)C(O)CC2C1(C)C,O=C(C=C(C)C)CC(=CCCC(=CC(=O)CC(=CCC=1C=C(O)C=C(C1O)C)C)C)C,O=C1C=C(C(=O)C(=C1)CC=C(C)CC(=O)CC2(C)CCCC2(C(=O)CC=C(C)C)C)C,O(C)CC(OC1OC(COC)C(OC)C(OCC)C1OC)C(OCC)COCC
753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753
1.0,0.9862394667295303,0.9016873748021209,0.9156345603056676,0.8753560050029147,0.837603372266738,0.8432989620974984,0.8053442182663917,0.8334474660512552,0.7795132510779185,0.8658511339865517,0.8305898059493813,0.7525969454359448,0.8070458161961337,0.7823801533157241,0.8858376059100103,0.7990363293595131,0.8402484493415113,0.7616215426050429,0.7442806497107763,0.7378589480350274,0.7365956243628788,0.7084023951528349,0.732848188145155,0.7304770050524928,0.8029404602901152,0.7442649705392578,0.7266232187138152,0.6805398854943223,0.6816189156540978,0.6884879736582484,0.6836588762639911,0.6669982405546766,0.6397997068965918,0.6700941700112137,0.7368819089547991,0.5916358997115179
1.0
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CCMSLIB00003137151
Steroids and steroid derivatives
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
935
1.0
1.0,0.9961484827169976,0.925019473889209,0.8838080747509659,0.7678340872610127,0.7603469027748501,0.6608616211823448,0.5863239384517732,0.5623214330841357
InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3,InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29)
407.3035587920001,407.303558792,407.303558792,407.3016675280901,407.303558792,407.303558792,407.304896184,407.3035587920001,407.304896184
CNP0072654,CNP0315214,CNP0338405,CNP0087609,CNP0236684,CNP0259882,CNP0134615,CNP0387801,CNP0134616
C24H41NO4,C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C25H37N5,C24H41NO4,C25H37N5
nan,nan,Organonitrogen compounds,nan,Organooxygen compounds,nan,nan,nan,nan
O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45
690,690,690,690,690,690,690,690,690
1.0,0.9883199395705413,0.975191417737422,0.9229762282606425,0.8943199888671182,0.8904838864362491,0.8138864460023983,0.8937867652785179,0.7658323894520096
1.0,1.0,1.0
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
,,
CCMSLIB00005738651,CCMSLIB00005738651,CCMSLIB00005738651
,,
Steroids and steroid derivatives,Steroids and steroid derivatives,Steroids and steroid derivatives
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
872,872,872
1.0,1.0,1.0
1.0,0.9197796578976764,0.8952146894277278,0.8682162158625935,0.8632939901598337,0.8572507764504965,0.8473119383250733,0.8455414751896217,0.8374500929697446,0.8352943999338808,0.8285141148430059,0.8234574929416921,0.8219304637457094,0.816878966332681,0.8157452442102113,0.8053184609381395,0.8020495649448078,0.7996862628325377,0.794091433344685,0.7765301639901562,0.7665646278500149,0.7592055196371993,0.7391660208248985,0.7215339183580969,0.7176140558195359,0.7056741742469728,0.6976431931549409,0.6760260357018865,0.6755291862524369,0.6541508827744216,0.6498235930120381,0.6469779202118563,0.6449039844950551,0.6320733446215465,0.6219600042320016,0.6188645004669001,0.6149264657489397,0.6147704627875418,0.6129137385221031,0.6100234808500731,0.6094386905268206,0.6082323374632601,0.6066117756712996,0.6041576044808743,0.6034119164112112,0.6024998472400719,0.5986201569037835,0.5926710707921979,0.5889690413826353,0.587671609019824,0.5800849374076119,0.5744296382336151,0.5739269266767154,0.5706699852408309,0.564967134812289,0.5632484749023284,0.561321736990486,0.5612342297997766,0.5611486512118838,0.5611368910945815,0.5609649096219232,0.559855131715916,0.5465793328725663,0.5451989642669572,0.5397833484425402,0.5383541892176317,0.5120867247261851,0.5060024754638625,0.5056705143068057,0.4911995812716664,0.4704831307350854,0.45707640151922,0.4456693579855438,0.4178459150895941,0.3451072168893411
InChI=1S/C24H36O4/c1-6-16(2)19(25)27-20-21(3)12-8-18-22(4)10-7-11-23(5,28-26)17(22)9-13-24(18,20)15-14-21/h6,14-15,17-18,20,26H,7-13H2,1-5H3,InChI=1S/C22H33N3O3/c26-20-9-8-19(28-21(20)22(27)25-11-4-5-12-25)10-13-23-14-16-24(17-15-23)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/p+1,InChI=1S/C22H33N3O3/c1-3-18-16-24(15-17-4-9-23-10-5-17)11-6-20(18)14-21(26)25-12-7-19(8-13-25)22(27)28-2/h4-5,9-10,18-20H,3,6-8,11-16H2,1-2H3/p+1,InChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26),InChI=1S/C22H33N3O3/c1-28-10-9-21(26)23-19-7-8-20-18-11-17(14-25(20)22(19)27)13-24(15-18)12-16-5-3-2-4-6-16/h7-8,16-18H,2-6,9-15H2,1H3,(H,23,26)/p+1,InChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3,InChI=1S/C24H36O4/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-24(17-23(27)28-5)16-21(25)12-13-22(24)26/h8,10,12-14,21,25H,6-7,9,11,15-17H2,1-5H3,InChI=1S/C24H36O4/c1-13(25)20-16(26)11-22(4)17-9-7-14-15(8-10-18(27)21(14,2)3)24(17,6)19(28)12-23(20,22)5/h7,15-18,20,26-27H,8-12H2,1-6H3,InChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27),InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h6-7,9-10,18-19,25-26H,2-5,8,11-17H2,1H3,(H,27,28),InChI=1S/C24H36O4/c1-22(14-25)8-4-9-24(3)19(22)7-10-23(2)17-13-18(26)16(12-21(27)28)11-15(17)5-6-20(23)24/h11,15,17,19-20,25H,4-10,12-14H2,1-3H3,(H,27,28),InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3,InChI=1S/C24H36O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-20,22,24,26H,2,6-7,9,11,16H2,1,3-5H3,InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3,InChI=1S/C24H36O4/c1-14(2)20(25)28-17-13-24-10-7-18-22(4,8-6-9-23(18,5)21(26)27)19(24)11-16(17)15(3)12-24/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27),InChI=1S/C20H32N6O2/c1-28-15-19(27)23-12-18-11-16-3-6-26(18)14-17(16)13-24-7-9-25(10-8-24)20-21-4-2-5-22-20/h2,4-5,16-18H,3,6-15H2,1H3,(H,23,27),InChI=1S/C24H36O4/c1-14(2)20(25)28-19-15(3)16-7-8-18-22(4)10-6-11-23(5,21(26)27)17(22)9-12-24(18,19)13-16/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27),InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28),InChI=1S/C24H36O4/c1-5-22(2)14-11-18-17(15-22)7-8-19-23(3,12-6-13-24(18,19)4)16-28-21(27)10-9-20(25)26/h5,7,18-19H,1,6,8-16H2,2-4H3,(H,25,26),InChI=1S/C24H36O4/c1-3-4-5-6-15-28-24-16-19(10-14-22(24)26)9-13-21(25)17-23(27)20-11-7-18(2)8-12-20/h7,10-11,14,16,18,20,23,26-27H,3-6,8-9,12-13,15,17H2,1-2H3,InChI=1S/C24H36O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h6,16-20,26H,7-13H2,1-5H3,InChI=1S/C24H36O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-17,19-21,26-27H,6-12H2,1-4H3,InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28),InChI=1S/C24H36O4/c1-14(25)28-16-13-18-22(4)11-10-19(26)21(2,3)17(22)9-12-23(18,5)24(6)15(16)7-8-20(24)27/h7-8,15-18,20,27H,9-13H2,1-6H3,InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3,InChI=1S/C24H36O4/c1-21-11-7-18-23(3)10-4-9-22(2,16-28-20(27)6-5-19(25)26)17(23)8-12-24(18,15-21)14-13-21/h13-14,17-18H,4-12,15-16H2,1-3H3,(H,25,26),InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3,InChI=1S/C24H36O4/c1-14-10-20-19(5-4-16-12-17(25)6-8-22(16,20)2)24(27)9-7-18(23(14,24)3)15-11-21(26)28-13-15/h11,14,16-20,25,27H,4-10,12-13H2,1-3H3,InChI=1S/C24H36O4/c1-19-22(26)24(2,28-23(19)27)18-12-10-8-6-4-3-5-7-9-11-13-20-14-16-21(25)17-15-20/h14-17,25-26H,3-13,18H2,1-2H3,InChI=1S/C24H36O4/c1-9-15(2)11-19(6)23(26)20(7)13-17(4)10-16(3)12-18(5)21-14-22(25)24(8,27)28-21/h10,12-15,17,19,27H,9,11H2,1-8H3,InChI=1S/C24H36O4/c1-15(12-13-27-18(4)25)8-9-20-17(3)16(2)14-22-21(20)10-11-23(24(22,6)7)28-19(5)26/h14-15,23H,8-13H2,1-7H3,InChI=1S/C24H36O4/c1-6-7-15-27-23(26)19(4)20-12-10-17(2)9-8-14-24(5)22(28-24)13-11-18(3)16-21(20)25/h9,16,22H,6-8,10-15H2,1-5H3,InChI=1S/C24H36O4/c1-14(12-21(26)22(27)28)18-6-7-19-17-5-4-15-13-16(25)8-10-23(15,2)20(17)9-11-24(18,19)3/h13-14,17-21,26H,4-12H2,1-3H3,(H,27,28),InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(25)21-23(27)17(2)22(26)18(3)24(21)28-19/h16,26-27H,4-15H2,1-3H3,InChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3,InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8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388.261359632,388.25946836809,388.25946836809,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.258674264,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.26245679182,388.261359632,388.261359632,388.261359632
CNP0172000,CNP0345313,CNP0056322,CNP0357708,CNP0036894,CNP0354661,CNP0338071,CNP0130505,CNP0238246,CNP0238421,CNP0320908,CNP0113947,CNP0287370,CNP0071504,CNP0227085,CNP0004191,CNP0212431,CNP0248566,CNP0236354,CNP0166893,CNP0345957,CNP0018151,CNP0288073,CNP0120232,CNP0227567,CNP0353512,CNP0322597,CNP0091100,CNP0435081,CNP0434134,CNP0324636,CNP0269230,CNP0318229,CNP0267081,CNP0226058,CNP0174377,CNP0151925,CNP0129553,CNP0153806,CNP0292756,CNP0157680,CNP0175427,CNP0331531,CNP0281108,CNP0226815,CNP0226457,CNP0299330,CNP0200058,CNP0116140,CNP0413501,CNP0235833,CNP0370008,CNP0321031,CNP0354416,CNP0329435,CNP0322330,CNP0126158,CNP0074627,CNP0090943,CNP0242036,CNP0148661,CNP0318728,CNP0295996,CNP0158796,CNP0200491,CNP0326013,CNP0159665,CNP0285785,CNP0144861,CNP0333331,CNP0232355,CNP0090066,CNP0407146,CNP0306710,CNP0196971
C24H36O4,C22H34N3O3+,C22H34N3O3+,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C20H32N6O2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4-2,C24H36O4,C24H36O4,C24H36O4
nan,nan,nan,nan,Lupin alkaloids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,Dioxanes,nan,nan
O=C(OC1C2(C=CC31CCC4C(OO)(C)CCCC4(C)C3CC2)C)C(=CC)C,O=C(N1CCCC1)C2OC(CCC2O)CC[NH+]3CCN(C=4C=CC=CC4)CC3,O=C(OC)C1CCN(C(=O)CC2CC[NH+](CC=3C=CN=CC3)CC2CC)CC1,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12,O=C1C(=CC=C2N1CC3CC2C[NH+](CC4CCCCC4)C3)NC(=O)CCOC,O=C(C(=CC=CC1C(C(=CC)C)C2(OC2C3CC(O)(C)C(OC)CC13)C)C)C,O=C(OC)CC1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)CCC=C(C)C,O=C(C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C(=O)CC12C)C,O=C(O)C1(COC(=O)C(C)C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4,O=C(O)C=1C(O)=CC(O)=CC1CCCCCCCC=CCC=CCCCCC,O=C(O)CC1=CC2CCC3C(C)(CCC4C(C)(CO)CCCC43C)C2CC1=O,OC1=C(OC)C=C(OCC)C(O)=C1CCCCCCCC=CCC=CCC=C,O=C1OC(C(O)C=CC(C(=O)C=CCCC(=C)C(C)C1)C)C(C=CCCC)C,OC12OC(C(=C1)C3OC(C)C(O3)C)CC4C5=C(CCC5(C)CCC42C)C(C)C,O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CC32)C(OC(=O)C(C)C)C4,O=C(NCC1N2CCC(C1)C(CN3CCN(C4=NC=CC=N4)CC3)C2)COC,O=C(O)C1(C)CCCC2(C)C1CCC34CC(C(=C)C3OC(=O)C(C)C)CCC24,O=C(O)CCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CCC12C,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3C(=CCC12)CC(C=C)(C)CC3,O=C(CCC1=CC=C(O)C(OCCCCCC)=C1)CC(O)C2C=CC(C)CC2,O=C(C)C12OC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC31C)(C)C,O=C1CCC2(C)C3CC(O)C4(C)C5C(=CCC4C3CCC2C1(C)C)COC5O,O=C(O)C(C)C1CCC2(C3=C(CCC12C)C4(C)CCC(C(=O)O)(C)C4CC3)C,O=C(OC1CC2C3(C)CCC(=O)C(C)(C)C3CCC2(C)C4(C)C(O)C=CC14)C,O=C(OCC1(C(=O)CCC2(C)C1CCC3(C)C2CCC4C=CC(O)C43C)C)C,O=C(O)CCC(=O)OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C,O=C(OC1CC2=CCC3C(CCC4(C)C3CC(C)C4(O)C(=O)C)C2(C)CC1)C,O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(C)C23C,O=C1OC(C(O)=C1C)(C)CCCCCCCCCCCCC2=CC=C(O)C=C2,O=C1C=C(OC1(O)C)C(=CC(=CC(C=C(C(=O)C(C)CC(C)CC)C)C)C)C,O=C(OCCC(C)CCC=1C(=C(C=C2C1CCC(OC(=O)C)C2(C)C)C)C)C,O=C(OCCCC)C(=C1C(=O)C=C(C)CCC2OC2(C)CCC=C(C)CC1)C,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CC(O)C(=O)O)C2(C)CC1,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C)C)CCCCCCCCCCCCC,O=C(OCC1=CC=C(C(OC(=O)C)CC(=CCCC(=CCC1)C)C)C(C)C)C,O=C(C=1C(O)=CC(O)=CC1O)CCCCCCCCC=CCC=CCCCC,O=C(OC1(C)CCC(=O)C(=C)CC2OC1C3C2C(=C)CCC3C(C)C)CCC,O=C(OCC1(COC(=O)C)CCCC2(C)C(C(=C)CCC12)CC=C(C=C)C)C,O=C(OCC1(C)CC(OC(=O)C)CC2(C)C3C(=CCC12)CC(C=C)(C)CC3)C,O=C(OCC1=CC(OC(=O)C)C2C(C)(C)CCCC2(C)C1CC=C(C=C)C)C,O=C(OC1C(=CC=C(C)CCC=C(C)CCC2OC2(C)C1C(=O)C)C(C)C)C,O=C(OCC=C(COC(=O)C)CCC1(C)C(C)CCC2(C(=C)C=CCC21)C)C,O=C(OCC1(C)CCCC2(C)C3CCC(C=C)=C(C)C3CC(OC(=O)C)C12)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C3=C(CCC21)CC(C=C)(C)CC3)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC21)C,O=CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C(=CO)C)C)C)C)C,O=C1C=C(OC=2C=C(O)C=C(O)C12)CCCCCCCCCCCCCCC,O=C1C=2C(O)=CC(O)=CC2OC(=CCCCCCCCCCCCCCC)C1,O=C(OC1C(=C)CCC=C(C)CC(OC(=O)C)C(=CC=C(C)CC1)C(C)C)C,O=C(OC(C=C(C)C)CC(=C)C1CC(OC(=O)C)C2(C)C3CCC(C)C3C12)C,O=C(OC1CC(C(=CCC=C(C)C)C)C2C3C(C)CCC3(OC(=O)C)C12C)C,O=C(OCC1(C)CCCC2(C)C3CCC4C(=CC3(C4)C(OC(=O)C)CC12)C)C,O=C(OCC1(C)CCCC2(C)C3CCC4C(=C)CC3(C4)C(OC(=O)C)CC12)C,O=C(OC)CC(=O)OC1CC2C(C)(C)CCCC2(C)C34CCC(C(=C)CC13)C4,O=C1OC2CC(=O)CC(OC)C2(CC=C(C)CCC=C(C)CCC=C(C)C)C1,O=C(OCC1(C)CCCC2(C)C3CCC4(C=CC3(C4)C(OC(=O)C)CC12)C)C,O=C(C)C(O)C(O)CC(=CCCC(C=CC=C(C)CCCC1=COC=C1)C)C,O=C(OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1)CC,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCCCCCC(C)C,O=C(OCC1(C)CCCC2(C)C1CC(OC(=O)C)C34CC5C(CC23)C5(C)C4)C,O=C1OC(CC=C1)CCC2C(C=CC3CC(C)CC(OC(=O)C(C)CC)C32)C,O=C(OC)CC(=O)OCC1(C=C)CC2=CCC3C(C)(C)CCCC3(C)C2CC1,O=C(OCC1(COC(=O)C)CCCC2(C)C3CCC4C(=C)CC3(CCC12)C4)C,O=C(OCC1(COC(=O)C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C)C,O=C(OC=CC(=COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)C)C,O=C(OC=CC(=COC(=O)C)CCC=C(C)CCC1C(=CCCC1(C)C)C)C,O=C(OC)CC(=O)OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C,O=C1OC2CC(=O)CC2(CC=C(C)CCC=C(C)CCC=C(C)C)C(OC)C1,O=C(OCC1CCC(=C2CC3C(=O)OC3C21)C4(C)CCCC(C)(C)C4)CCC,O=C(OC=1C=C(C=C(OC(=O)C)C1C)CCCCCCCC=CCCCC)C,O=C(OC=CC(=COC(=O)C)CCC=C(C)CCC=C(C)CCC=C(C)C)C,O=C([O-])C1=CC=C(C(=C1C(=O)[O-])CC(CC)CCCC)CC(CC)CCCC,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCC=3C=CC=CC3,O=C1OC2(C(=O)C(C)CC)C(=O)C1(CC=C(C)C)CC(CC=C(C)C)C2(C)C,O=C1OC(C=C1CCCCCCC=CCCCCCCC2=CC(OC2=O)C)C
805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805,805
0.9598867837900668,0.9025294865319903,0.889264681819912,0.9045614474407295,0.8626622555753585,0.8908455386088545,0.8905705963454397,0.9988667787758788,0.9798916607297998,0.8552916264597873,0.9657701326114665,0.8489106914972497,0.8793848609004415,0.8551260745603207,0.9660388752654645,0.8370211786775811,0.967223276895385,0.9849845659383764,0.8769802985420782,0.837099968663959,0.8648187078315573,0.8636681881311081,1.0,0.8609620841521357,0.8827634722039122,0.8531826089921862,0.8620967048128448,0.8204975920997288,0.7917556354887946,0.7779622392530766,0.7693353374969417,0.7905052554389433,0.9445446367043692,0.756718740177248,0.7670358210324679,0.7633011660636162,0.7954451336622174,0.784850903583871,0.7912797919754825,0.7728820010791864,0.7700187857310797,0.7753490429065776,0.7817410165273972,0.7808671809195745,0.7805280585444297,0.7556444048331428,0.741456391074464,0.7407550663344997,0.7522698363645338,0.7733545778109848,0.7649054736289843,0.7734518542445049,0.8207417307493308,0.7882380028874467,0.7694758058010944,0.7682798404757875,0.7382259525080387,0.7670790274305931,0.7352099215904259,0.901874361951151,0.7613337536243987,0.7535176360625799,0.7892074755905589,0.7622389927821688,0.7316941439288064,0.7271303852152885,0.7493353784152359,0.74170297090734,0.7423453211981889,0.6983221989538813,0.6910789078253075,0.6789918337989221,0.6896041767128092,0.7142490131081434,0.6878602320358354
1.0
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1
CCMSLIB00005465008
Steroids and steroid derivatives
[H][C@@]1([C@H](O)C[C@H]2[C@]3(C)C[C@H](O)[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C
863
1.0
1.0,0.8891585177116417,0.8480987480839796,0.6547562177109671,0.5435977519170019,0.5080345688224109,0.503975955775782,0.4796439019827951,0.4404589681179497,0.3978325588626051,0.3863249334992749,0.369584296777241,0.3463408453057654,0.3262775315869236,0.3159491603007364,0.30415843094095
InChI=1S/C19H32N2O4/c1-5-7-14(2)8-6-9-15(3)12-18(24)19(25)20-11-10-17(23)13-21-16(4)22/h6-8,12,17-18,23-24H,5,9-11,13H2,1-4H3,(H,20,25)(H,21,22),InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3,InChI=1S/C19H32N2O4/c22-9-3-4-12-10-15-13-5-1-7-20-8-2-6-14(17(13)20)18(19(24)25)21(15)16(23)11-12/h12-15,17-19,22,24-25H,1-11H2,InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(22)16-17(23)20-19(25)21(2)18(16)24/h24H,3-14H2,1-2H3,(H,20,23,25),InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3,InChI=1S/C24H32O2/c1-18(2)22-15-13-19(3)9-8-10-20(4)17-23(22)26-24(25)16-14-21-11-6-5-7-12-21/h5-7,9,11-12,14,16-18,22-23H,8,10,13,15H2,1-4H3,InChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3,InChI=1S/C24H32O2/c1-17(2)20-14-16-24(4)15-8-9-18(3)22(24)23(20)26-21(25)13-12-19-10-6-5-7-11-19/h5-7,9-13,17,20,22-23H,8,14-16H2,1-4H3,InChI=1S/C22H29N3O/c1-5-22-13-23-11-21(4,20(22)26)12-24(14-22)19(23)18-15(3)25(6-2)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-5-10-22-13-24-11-21(3,20(22)26)12-25(14-22)19(24)18-15(2)23(4)17-9-7-6-8-16(17)18/h6-9,19H,5,10-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-5-21-11-24-13-22(6-2,20(21)26)14-25(12-21)19(24)18-15(3)23(4)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-4-21-12-24-14-22(5-2,20(21)26)15-25(13-21)19(24)17-11-23(6-3)18-10-8-7-9-16(17)18/h7-11,19H,4-6,12-15H2,1-3H3/p+1,InChI=1S/C24H32O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h3,5,9,12-13,15-16,18-20,25-26H,1-2,4,6-8,10-11,14,17H2,InChI=1S/C20H28N6/c1-24(17-11-5-2-6-12-17)18-21-19(25-13-7-3-8-14-25)23-20(22-18)26-15-9-4-10-16-26/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3,InChI=1S/C24H32O2/c25-23(19-22-16-12-18-24(26)20-22)17-11-6-4-2-1-3-5-8-13-21-14-9-7-10-15-21/h7,9-10,12,14-16,18,20,26H,1-6,8,11,13,17,19H2,InChI=1S/C20H28N6/c1-15-11-17(3)25(21-15)13-24(14-26-18(4)12-16(2)22-26)20-9-7-19(8-10-20)23(5)6/h7-12H,13-14H2,1-6H3
352.236207504,352.236207504,352.23620750399994,352.236207504,352.240230264,352.240230264,352.240230264,352.240230264,352.23833900009004,352.23833900009004,352.23833900009,352.23833900009,352.240230264,352.237544896,352.240230264,352.237544896
CNP0210325,CNP0381212,CNP0291235,CNP0236169,CNP0181548,CNP0329653,CNP0149448,CNP0114392,CNP0023937,CNP0292105,CNP0035009,CNP0217966,CNP0316257,CNP0262099,CNP0186587,CNP0068500
C19H32N2O4,C19H32N2O4,C19H32N2O4,C19H32N2O4,C24H32O2,C24H32O2,C24H32O2,C24H32O2,C22H30N3O+,C22H30N3O+,C22H30N3O+,C22H30N3O+,C24H32O2,C20H28N6,C24H32O2,C20H28N6
nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan
O=C(NCC(O)CCNC(=O)C(O)C=C(C)CC=CC(=CCC)C)C,O=C(OC(C)(C)C)N1CCCC1C(=O)N2CCC3(O)CCCCC3C2,O=C1N2C(CC(C1)CCCO)C3CCCN4CCCC(C2C(O)O)C43,O=C1NC(=O)N(C(O)=C1C(=O)CCCCCCCCCCCCC)C,O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(OC5=CCCC5)CCC34)C,O=C(OC1C=C(C)CCC=C(C)CCC1C(C)C)C=CC=2C=CC=CC2,O=C(CCC=1C=CC=CC1)C23CCC(C(=C)C2(C)C4CCCC4)C3OC,O=C(OC1C2C(=CCCC2(C)CCC1C(C)C)C)C=CC=3C=CC=CC3,O=C1C2(C)CN3CC1(CC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)CC,O=C1C2(C)CN3CC1(CCC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)C,O=C1C2(CN3CC1(CC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)C)CC,O=C1C2(CN3CC1(CC)C[NH+](C2)C3C4=CN(C=5C=CC=CC54)CC)CC,OC=1C=C(O)C=C(C1)CCCCCCCC=CCCCC=2C=CC=CC2,N=1C(=NC(=NC1N2CCCCC2)N3CCCCC3)N(C=4C=CC=CC4)C,O=C(CC=1C=CC=C(O)C1)CCCCCCCCCCC=2C=CC=CC2,N1=C(C=C(N1CN(C2=CC=C(C=C2)N(C)C)CN3N=C(C=C3C)C)C)C
869,869,869,869,869,869,869,869,869,869,869,869,869,869,869,869
1.0,0.9538954218317645,0.9348683322578657,0.8025094655605017,0.8426795212875734,0.7977557081702473,0.7747589279716044,0.7963083899762837,0.6837081223408531,0.6615218351836172,0.6549884991430672,0.6453820000312659,0.6608250046897034,0.6159481964646937,0.6355626362780005,0.5991800659182361
1.0,0.9158077015736577,0.7963448326861163,0.7934261805042923
InChI=1S/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3,InChI=1S/C26H42N2O4/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29),InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3,InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3
446.318480584,446.314457824,446.318480584,446.318480584
CNP0407150,CNP0197126,CNP0421290,CNP0281297
C31H42O2,C26H42N2O4,C31H42O2,C31H42O2
nan,Prenol lipids,nan,nan
O=C(C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)CC(C)(C)C,O=C(OC)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,O=C(OC)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C
837,837,837,837
0.9853229610914479,1.0,0.8845383987584253,0.8766125476238499
1.0,0.9379038363759606,0.6973207625617095,0.6827049593027615,0.5886527575181028
InChI=1S/C26H41NO5/c1-14(2)7-20-24-17(5)16(4)10-19-9-15(3)8-18(13-28)11-21(29)22(32-6)12-23(30)26(19,24)25(31)27-20/h9-10,14,17-22,24,28-29H,7-8,11-13H2,1-6H3,(H,27,31),InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32),InChI=1S/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29),InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/p+2,InChI=1S/C26H41NO5/c1-7-27-13-24(3)9-8-20(30-5)26-16-10-15-18(29-4)12-25(31-6,17(23(26)27)11-19(24)26)21(16)22(15)32-14(2)28/h15-23H,7-13H2,1-6H3
447.298473412,447.298473412,447.298473412,447.29871364418,447.298473412
CNP0430103,CNP0154397,CNP0396608,CNP0048308,CNP0228129
C26H41NO5,C26H41NO5,C26H41NO5,C27H37N5O+2,C26H41NO5
nan,nan,Carboxylic acids and derivatives,nan,nan
O=C1NC(CC(C)C)C2C(C(=CC3C=C(C)CC(CO)CC(O)C(OC)CC(=O)C132)C)C,O=C(O)CNC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C,O=C1OC(C=C1NC(=O)CC(O)C=CC=CCC2OC2CCCCCCCCC)(C)CC,N=1C=CC(=CC1)C=2N=C(C=C(N2)C3C[NH+]4CCC3CC4C[NH2+]CC=5OC=CC5)C(CC)CC,O=C(OC1C2CC3C1C(OC)(CC2OC)C4CC5C6(C)CN(CC)C4C35C(OC)CC6)C
866,866,866,866,866
0.5680172294261444,1.0,0.4800379501307642,0.4547533081043433,0.4435439614523086
1.0
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CCMSLIB00000221447
Steroids and steroid derivatives
C(C2([H])3)CC([H])(C1)C(C)(C(CC([H])(O)C(C(C([H])(C)CCC(=O)NCC(O)=O)([H])4)(C)C(CC4)3[H])([H])2)CCC1([H])O
1004
1.0
1.0,0.994529650462451,0.9944016646155076,0.9718456852400176,0.9533744828368582,0.9508299908707638,0.9440082921907312,0.9376633410317724,0.911321674309097,0.9112171564631236,0.9086082495148726,0.906294395069032,0.902379235299126,0.899982778032754,0.8962479536469249,0.8932105437548017,0.8893123456628957,0.8808243481375223,0.8662790221292972,0.8662721076565538,0.8648337724333205,0.8554855986313857,0.8380359571824262,0.8335607474465718,0.8286683356696779,0.8279402032522568,0.8264749618681924,0.8242110085805586,0.8241745902799976,0.8064353162806764,0.8018926807401588,0.7980244580090399,0.7949328628870103,0.7915604035886771,0.7830259366665517,0.7814940896855865,0.7552548553096653,0.72888896537175,0.6992402159937223,0.6983200569731138,0.6982604375647025,0.6918317749912403,0.6764751829779044,0.669856720577637,0.57620639688752,0.5603340279059392,0.5482430279882482,0.5248782657609212,0.5240062860679263,0.5238540778212979,0.5191177728737972,0.5178739347321698,0.5178739347321698,0.517328819113181,0.5168874941009819,0.5153958247223772,0.5147923858327041,0.5142204853681239,0.5125150567903652,0.5123995921234774,0.5122033412304822,0.5100828033795226,0.4976944190208754,0.4976944190208754,0.4891550773411209,0.4873805630153847,0.4818297857503705,0.4772892042298413,0.476643267347935,0.4710833608221466,0.4692229790345441,0.469074539979152,0.4677804578481714,0.4646661575792137,0.4635297539027819,0.4566429779294622,0.4552232036902046,0.4392256166031368,0.4258915613151834,0.4224288672123207,0.4124627342717584,0.4106881970524296,0.3940254270270559,0.3895331150557505,0.3888571231551699,0.3825676434124711,0.358141601755031,0.326860892644593,0.3242135831686464,0.3226083495050127,0.3226083495050127,0.3226083495050127,0.3226083495050127,0.3200454987847305,0.3200454987847305,0.3054773265711762,0.3054773265711762,0.2903316215093868,0.2903316215093868,0.2842936312220058,0.2732694726499468,0.2732694726499468
InChI=1S/C24H38O4/c1-17(2)22(25)14-12-19(4)9-6-8-18(3)10-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h9-10,21-23,25H,1,5-8,11-16H2,2-4H3,(H,26,27),InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-22,24-26H,2,6-7,9,11,16H2,1,3-5H3,InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24(27)22-15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(26)28-22/h8,10,12-15,18-22,24-25,27H,2,6-7,9,11,16H2,1,3-5H3,InChI=1S/C20H42O5Si/c1-12-15(25-26(10,11)19(6,7)8)20(9,23)16(21)14(2)13-24-17(22)18(3,4)5/h14-16,21,23H,12-13H2,1-11H3,InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,14-16,18-21,25-26H,4-5,7-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-17(2)8-6-10-19(4)22(25)14-12-18(3)9-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h8-9,21-23,25H,4-7,10-16H2,1-3H3,(H,26,27),InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27),InChI=1S/C24H38O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)22(25)14-12-21-13-15-23(28-16-21)20(5)24(26)27/h8,10,21-23,25H,4-7,9,11-16H2,1-3H3,(H,26,27),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h17-21H,1-2,7-14H2,3-6H3,(H,25,26),InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h13,17-18,20-21H,7-12,14H2,1-6H3,(H,25,26),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,16-20,22,25-26H,4-11,13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c25-24(26)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21-17-18-22-23(19-21)28-20-27-22/h17-19H,1-16,20H2,(H,25,26),InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-15(2)20(25)28-14-17-13-24-11-8-18-22(3,19(24)7-6-16(17)12-24)9-5-10-23(18,4)21(26)27/h15-19H,5-14H2,1-4H3,(H,26,27),InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h7-8,18-19,25-26H,2-6,9-17H2,1H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-16,20H,4-7,9-10,13-14,17-19H2,1-3H3,(H,25,26),InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-12,22,26-27H,2-8,13-19H2,1H3,InChI=1S/C24H38O4/c1-23(27,19-24(2)21(25)18-22(26)28-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21,25,27H,3-8,10,13-14,17-19H2,1-2H3,InChI=1S/C24H38O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-21,25-27H,6-12H2,1-4H3,InChI=1S/C24H38O4/c1-4-5-11-17-21(25)18-13-10-8-6-7-9-12-15-20-16-14-19-22(27-2)23(20)24(26)28-3/h13-14,16,18-19,21,25H,4-12,15,17H2,1-3H3,InChI=1S/C24H38O4/c1-17(13-16-28-22(27)12-11-21(25)26)7-9-19-18(2)8-10-20-23(3,4)14-6-15-24(19,20)5/h13,19-20H,2,6-12,14-16H2,1,3-5H3,(H,25,26),InChI=1S/C24H38O4/c1-7-8-20(26)28-24(6)12-11-18(25)16(5)13-19-21-15(4)9-10-17(14(2)3)22(21)23(24)27-19/h14,17-19,21-23,25H,4-5,7-13H2,1-3,6H3,InChI=1S/C24H38O4/c1-16(2)22(27)28-15-18(14-21(25)26)9-10-19-17(3)8-11-20-23(4,5)12-7-13-24(19,20)6/h14,16,19-20H,3,7-13,15H2,1-2,4-6H3,(H,25,26),InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h9-10,18-19,26H,4-8,11-17H2,1-3H3,InChI=1S/C24H38O4/c1-6-7-10-17(2)15-18(3)16-22(26)23-12-9-8-11-19(4)21(25)14-13-20(5)24(27)28-23/h7,9-10,12,15,18-20,22-23,26H,6,8,11,13-14,16H2,1-5H3,InChI=1S/C24H38O4/c1-16(2)22(27)28-15-12-17(3)8-10-19-18(21(25)26)9-11-20-23(4,5)13-7-14-24(19,20)6/h9,12,16,19-20H,7-8,10-11,13-15H2,1-6H3,(H,25,26),InChI=1S/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3,InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3,InChI=1S/C24H38O4/c1-6-28-23(5)14-24-13-17(23)8-9-18(24)22(4)11-7-10-21(3,15-27-16(2)25)19(22)12-20(24)26/h8-9,17-20,26H,6-7,10-15H2,1-5H3,InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3,InChI=1S/C24H38O4/c1-7-9-20(26)28-24(6)11-8-10-15(4)12-19-21-16(5)18(25)13-17(14(2)3)22(21)23(24)27-19/h10,14,17-19,21-23,25H,5,7-9,11-13H2,1-4,6H3,InChI=1S/C24H38O4/c1-6-2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C24H38O4,C24H38O4,C24H38O4,C20H42O5Si,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C20H34N6O2,C20H34N6O2,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4
nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Cinnamic acids and derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan
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0.9905850563392742,0.9864114556123404,0.984128415020583,0.9670155296476632,1.0,0.9948883475499665,0.9638033723006805,0.9471258025196678,0.9494214737471695,0.970643904823934,0.9484615863891919,0.9407190034261751,0.9664098134457065,0.981933439684491,0.9318756748761251,0.9787698264014192,0.9589593375574074,0.9193325245397317,0.9657865676275137,0.9186041501556003,0.9228409827917963,0.9115346557653078,0.9108920061288514,0.8979546996890003,0.9060902133244996,0.9053987516611519,0.9084238440628969,0.8918252681387915,0.9042539254457777,0.9029484905256261,0.8940326647950703,0.8792797559144842,0.9033104085279412,0.8788210209147654,0.8836863486969674,0.894786597967019,0.859201994227076,0.8473089326025066,0.8345773681356885,0.8392096844230051,0.8340912542053818,0.8361012635297668,0.8234565878343814,0.827234738019979,0.7897135112132685,0.7924198664908781,0.7784479119573984,0.7557577039233289,0.7670294421402959,0.7636333544775811,0.7762106667659929,0.7661595661733807,0.7648879961482811,0.7514184345323355,0.7612778606190465,0.7601661831877056,0.7656769348492912,0.7659320407617985,0.7442835445740116,0.7488745065342257,0.7418062947917259,0.7717926580642115,0.7471991411962333,0.7470210991800782,0.7655821436084338,0.7522162268432147,0.7212020289792502,0.7195686724762441,0.7287504090004246,0.7331346184243968,0.7443745330545691,0.7420329656267312,0.7387400512862784,0.7495595834422777,0.7360427634668876,0.739315443041032,0.7344433896038703,0.7282425482795403,0.7118232946174864,0.7304680943459144,0.7069885609643887,0.7152366092186855,0.6862428924445982,0.70721698045672,0.687051141863508,0.6764274357440969,0.6736315470070251,0.6739273430524688,0.6740056937028577,0.6562998768943026,0.6562998768943026,0.6547642442016234,0.6547330568145155,0.6520513768568512,0.6536048130347374,0.6549505755327053,0.6549505755327053,0.6414475507753159,0.640295610084801,0.6337379849163072,0.6282348881216769,0.6310956754408864
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InChI=1S/C24H36N4O2/c1-27-20(12-13-22(29)25-16-18-8-4-2-5-9-18)17-26-24(30)23-21(27)14-15-28(23)19-10-6-3-7-11-19/h2,4-5,8-9,19-21,23H,3,6-7,10-17H2,1H3,(H,25,29)(H,26,30)/p+1,InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30),InChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3,InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29),InChI=1S/C26H39NO3/c1-17(2)14-20(5)26(29)21(6)15-19(4)11-9-10-18(3)12-13-23-22(7)24(28)16-25(27-23)30-8/h9,11-12,14-17,21,26,29H,10,13H2,1-8H3,(H,27,28),InChI=1S/C26H39NO3/c1-19-8-11-23-25(2,13-7-14-26(23,3)24(28)29-4)21(19)10-9-20-12-17-30-22(20)18-27-15-5-6-16-27/h12,17,21,23H,1,5-11,13-16,18H2,2-4H3,InChI=1S/C26H39NO3/c1-16(2)8-7-9-17(3)18-12-13-24(4)14-21-22-19(10-11-20(18)24)23(28)27-26(22,30-6)15-25(21,5)29/h7-10,17-18,20-22,29H,11-15H2,1-6H3,(H,27,28),InChI=1S/C26H39NO3/c1-8-14(3)19-17(6)13-18-12-10-11-16(5)20(18)21(19)24(28)22-25(29)23(15(4)9-2)27(7)26(22)30/h8,13,15-16,18-21,23,28H,9-12H2,1-7H3,InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28),InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,30H,5,7-8,10-15H2,1-4,6H3,InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h8-9,16-17,20,27,30H,7,10-15H2,1-6H3,InChI=1S/C29H37N2/c1-9-30-24-16-14-20(3)18-22(24)28(5,6)26(30)12-11-13-27-29(7,8)23-19-21(4)15-17-25(23)31(27)10-2/h11-19H,9-10H2,1-8H3/q+1,InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h13,16,18,22,27,30H,3,7-12,14-15H2,1-2,4-6H3,InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h15,18,22,27,30H,2,6-14,16H2,1,3-5H3,InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h8,14,16,18,22,27,30H,7,9-13,15H2,1-6H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h9,13,16,18,22,27,30H,7-8,10-12,14-15H2,1-6H3,InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h10,15,18,22,27,30H,6-9,11-14,16H2,1-5H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-21-13-22(28)24(30)18(23(21)29)14-26(6)17(3)10-11-19-20(26)9-8-12-25(19,4)5/h11,13,16-17,20,27,30H,7-10,12,14-15H2,1-6H3,InChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,30H,7-9,11-13,15H2,1-6H3,InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/p+1,InChI=1S/C26H39NO3/c1-7-9-12-30-26(6)15-21(25(29)27-26)24(28)23-20(17(4)8-2)11-10-19-14-16(3)13-18(5)22(19)23/h8,10-11,15-16,18-20,22-23H,7,9,12-14H2,1-6H3,(H,27,29),InChI=1S/C26H39NO3/c1-8-17(5)21-18(6)13-25(7)12-16(4)9-10-20(25)22(21)23(28)19-14-26(30,11-15(2)3)27-24(19)29/h8,13-16,20-22,30H,9-12H2,1-7H3,(H,27,29),InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)22-8-7-21(24(30)28(22)15-17)25-23(29)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,29)/p+1
413.29110284409,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.29512560409,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.29110284409,413.292994108,413.292994108,413.29110284409
CNP0134513,CNP0187085,CNP0096513,CNP0159693,CNP0320618,CNP0238468,CNP0142548,CNP0367819,CNP0200260,CNP0157567,CNP0238395,CNP0033015,CNP0169672,CNP0252306,CNP0395867,CNP0116312,CNP0130451,CNP0435375,CNP0143584,CNP0404961,CNP0023242,CNP0079686,CNP0233006,CNP0245983
C24H37N4O2+,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C29H37N2+,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C24H37N4O2+,C26H39NO3,C26H39NO3,C24H37N4O2+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NCC=1C=CC=CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,O=C(NCC(=O)C1=CC=C(O)C=C1)CCCCCCCC=CCC=CCCCCC,O=CC(N)C1(C2CCCC(C2)C3OC=CC(O)C3)C4CCC(=C)C5CC(C)CC5C41,OC(=NCC1=CC=C(O)C(OC)=C1)CCCCCCCC=CCC=CCC=CCC,OC=1C=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(O)C(=CC(C)C)C)C)OC,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3CN4CCCC4,O=C1NC2(OC)CC(O)(C)C3CC4(C)CCC(C(C=CC=C(C)C)C)C4CC=C1C32,O=C1C(C(=O)C(N1C)C(C)CC)=C(O)C2C(C(=CC)C)C(=CC3CCCC(C)C32)C,O=C(C=CC=CCCCCCCCCCCC1=CC=C2OCOC2=C1)NCC(C)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC=C(C)CCC2(C(=C)C(C)CCC2)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC=C(C)CCC2(C)CCC=C(C)C2C,C(C=C1N(C2=CC=C(C=C2C1(C)C)C)CC)=CC3=[N+](C=4C=CC(=CC4C3(C)C)C)CC,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCCCCC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCCCCC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C3C(=CCC2C)C(C)(C)CCC3,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C3C(=CCC2C)C(C)(C)CCC3,O=C1C=CC(NC(=O)C2CCCCC2)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C(C1=CC(N=C1O)(OCCCC)C)C2C(C=CC3CC(C)CC(C)C32)C(=CC)C,O=C1NC(O)(C=C1C(=O)C2C(C(=CC)C)C(=CC3(C)CC(C)CCC23)C)CC(C)C,O=C1C(=CC=C2N1CC3CN(CC2C3)C4CC[NH+](C)CC4)NC(=O)C5CCCCC5
1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079
0.99690347517503,1.0,0.9631114771542955,0.9379081677459115,0.8983040639924073,0.895740761332563,0.9137065165627295,0.8941402889843894,0.8796464141880247,0.8276845135947662,0.825280918392051,0.798572485240675,0.8106698568829315,0.8106698568829315,0.8106698568829315,0.8008715221626944,0.8008715221626944,0.8008715221626944,0.7951946021640472,0.7951946021640472,0.7485023090090959,0.7629412939317556,0.7591638855793509,0.6163022725363804
1.0,0.8930482913860789,0.8603512809560541,0.8346171278640488,0.7825668377303201,0.7697430325276509,0.727714392650458,0.6995683828921945,0.6961408538363318,0.6759691084670063,0.5836853254855532
InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28),InChI=1S/C24H38N4O3/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29)/p+1,InChI=1S/C26H41NO4/c1-19(9-8-10-20(2)23(28)13-15-26(3,4)30)11-12-21-17-24(29)25(31-7)18-22(21)14-16-27(5)6/h11,13,15,17-18,20,29-30H,8-10,12,14,16H2,1-7H3,InChI=1S/C26H41NO4/c1-5-6-7-10-13-22-16-18-23(19-17-22)27-21-20-26(30-3,31-4)24(27)14-11-8-9-12-15-25(28)29-2/h8,11,16-19,24H,5-7,9-10,12-15,20-21H2,1-4H3,InChI=1S/C26H41NO4/c1-20(2)9-8-11-22(19-27-3)10-6-5-7-12-23(28)18-24(29)15-13-21-14-16-25(30)26(17-21)31-4/h13-17,20,22,27,30H,5-12,18-19H2,1-4H3,InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28),InChI=1S/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3,InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24),InChI=1S/C21H41N3O6/c1-3-4-5-10-13-16(25)14-11-8-6-7-9-12-15-17(26)19(27)20(28)18(21(29)30)23-24-22-2/h12,15-20,23,25-28H,3-11,13-14H2,1-2H3,(H,29,30)/q+2,InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3,InChI=1S/C26H41NO4/c1-8-23(28)27(17-21-9-11-22(12-10-21)31-20(4)5)24(29)13-14-26(19(2)3)15-16-30-25(6,7)18-26/h9-12,19-20H,8,13-18H2,1-7H3
431.303558792,431.30166752809,431.303558792,431.303558792,431.3035587920001,431.303558792,431.303558792,431.299536032,431.29843887218,431.303558792,431.303558792
CNP0129164,CNP0207412,CNP0436039,CNP0344655,CNP0094989,CNP0111567,CNP0386137,CNP0335059,CNP0033469,CNP0291495,CNP0150451
C26H41NO4,C24H39N4O3+,C26H41NO4,C26H41NO4,C26H41NO4,C26H41NO4,C26H41NO4,C21H41N3O6,C21H41N3O6+2,C26H41NO4,C26H41NO4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(C(C)CC=CC(=CC(=CC(NC(=O)C(OC)=CCC)C)C)C)C(C)CC1C,O=C(NC1=CC=C(C=C1)C(C)C)C(NC(=O)C2CCN(C(=O)C([NH3+])CC(C)C)CC2)C,O=C(C=CC(O)(C)C)C(C)CCCC(=CCC1=CC(O)=C(OC)C=C1CCN(C)C)C,O=C(OC)CCCC=CCC1N(C2=CC=C(C=C2)CCCCCC)CCC1(OC)OC,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(CNC)CCCC(C)C,O=C1C(=CCC2OC12C(=C)CCN=C(O)CCC=CCC(OC)CCCCCCC)C,O=C(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)CCN5CCOCC5,O=C(O)C(NC(=N)N)C(O)C(O)C(O)C=CCCCCCCC(O)CCCCCC,O=C(O)C(N[N+]#[N+]C)C(O)C(O)C(O)C=CCCCCCCC(O)CCCCCC,O=C(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)CCN5CCOCC5,O=C(N(C(=O)CCC1(CCOC(C)(C)C1)C(C)C)CC2=CC=C(OC(C)C)C=C2)CC
1081,1081,1081,1081,1081,1081,1081,1081,1081,1081,1081
1.0,0.9464238489462463,0.9118515208988411,0.9003235562066843,0.8735528576039328,0.9023733799374469,0.8725388255995203,0.850954713323649,0.8456054257820161,0.8434947399176179,0.7799273493090172
1.0,0.9217903375698416,0.9149176571023976,0.8475901850913083,0.7971894011453523,0.7951722548324687,0.6354549071258078,0.5638851009795776,0.489009287911448
InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3,InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29)
407.3035587920001,407.303558792,407.303558792,407.3016675280901,407.303558792,407.303558792,407.3035587920001,407.304896184,407.304896184
CNP0072654,CNP0338405,CNP0315214,CNP0087609,CNP0236684,CNP0259882,CNP0387801,CNP0134615,CNP0134616
C24H41NO4,C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C24H41NO4,C25H37N5,C25H37N5
nan,Organonitrogen compounds,nan,nan,Organooxygen compounds,nan,nan,nan,nan
O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45
934,934,934,934,934,934,934,934,934
1.0,0.9722070591770889,0.9491233833271574,0.905715726755012,0.9074771203290396,0.906199144849396,0.9245681865769221,0.7655782576581047,0.729297529691684
1.0,0.8685046667359427,0.8231420809182627,0.6593385104687989,0.6050208071360921,0.5763559008291439,0.5261664320873882,0.4835421579791494,0.4739203292690949
InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3
407.303558792,407.3035587920001,407.3016675280901,407.3035587920001,407.303558792,407.304896184,407.304896184,407.303558792,407.303558792
CNP0315214,CNP0072654,CNP0087609,CNP0387801,CNP0338405,CNP0134615,CNP0134616,CNP0236684,CNP0259882
C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C25H37N5,C25H37N5,C24H41NO4,C24H41NO4
nan,nan,nan,nan,Organonitrogen compounds,nan,nan,Organooxygen compounds,nan
O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C
991,991,991,991,991,991,991,991,991
1.0,0.9403646807666733,0.9083674811696075,0.9115086602781007,0.8290848007683012,0.8066685736439647,0.7830108200130043,0.7700339794923914,0.7659709061395976
1.0,0.764523758910286,0.7478147463939623,0.5820869973582908,0.4739266856911767,0.4629783399014576
InChI=1S/C36H56N4O4/c1-24-32(41)15-14-29(39-24)13-12-26-8-3-6-25-7-4-11-31-27(18-26)9-5-10-28(31)19-30-20-35(2,21-33(37)40-30)38-23-36(44,17-16-25)22-34(42)43/h5,9-10,24-26,29-30,32-33,38-41,44H,3,6-8,12-23,37H2,1-2H3,(H,42,43),InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3,InChI=1S/C35H60O8/c1-11-21(2)18-34(9)19-26(7)32(40)35(10,43-34)20-25(6)31(39)24(5)14-16-29(37)22(3)12-15-28(36)23(4)13-17-30(38)27(8)33(41)42/h12-17,20-24,26-32,36-40H,11,18-19H2,1-10H3,(H,41,42),InChI=1S/C35H60O8/c1-9-10-11-12-13-14-15-16-17-29(38)41-28-19-21-35(8,43-25(5)37)32-30-26(23(2)3)18-20-34(7,42-24(4)36)31(30)27(40-32)22-33(28,6)39/h23,26-28,30-32,39H,9-22H2,1-8H3,InChI=1S/C35H60O8/c1-19(2)9-8-14-35(7,43-31-30(41)29(40)28(39)25(18-36)42-31)22-13-16-34(6)27(22)24(37)17-23-20-10-11-26(38)32(3,4)21(20)12-15-33(23,34)5/h9,20-31,36-41H,8,10-18H2,1-7H3,InChI=1S/C35H60O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h20-32,36-41H,2,7-18H2,1,3-6H3
608.430156272,608.4288188799999,608.42881888,608.4288188799999,608.4288188799999,608.4288188799999
CNP0006979,CNP0411103,CNP0356101,CNP0430039,CNP0416484,CNP0335425
C36H56N4O4,C35H60O8,C35H60O8,C35H60O8,C35H60O8,C35H60O8
nan,Steroids and steroid derivatives,nan,nan,nan,nan
O=C(O)CC1(O)CNC2(C)CC(N)NC(CC3=CC=CC4=C3C#CCC(CCCC(C4)CCC5NC(C)C(O)CC5)CC1)C2,OC1CC2=CCC3C(CCC4(C)C3C(O)C(OC5OC(C)C(O)C(O)C5O)C4C(C)CC(O)C(CC)C(C)C)C2(C)CC1,O=C(O)C(C)C(O)C=CC(C)C(O)C=CC(C)C(O)C=CC(C)C(O)C(=CC1(OC(C)(CC(C)CC)CC(C)C1O)C)C,O=C(OC1(C)CCC(OC(=O)CCCCCCCCCC)C(O)(C)CC2OC1C3C(CCC(OC(=O)C)(C)C23)C(C)C)C,OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5CCC(O)C(C)(C)C5CCC43C)C(O)C(O)C1O,OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC(O)C3(O)C2)C(C)CCC(C(=C)C)CC)C(O)C(O)C1O
744,744,744,744,744,744
1.0,0.9066778387895476,0.9073159397045047,0.8517802537809491,0.7938816878394249,0.7858819138062225
1.0,0.8528561815265754,0.5367634909316455,0.245511279723999
InChI=1S/C53H78O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-24-27-34-58-47-36-43(4)48(50(5,6)40-47)31-30-41(2)28-25-22-23-26-29-42(3)35-46-37-44(49(55)59-46)32-33-53(57)51(7,8)38-45(54)39-52(53,9)56/h22-23,25-29,32-35,37,45,47,54,56-57H,10-21,24,36,38-40H2,1-9H3,InChI=1S/C47H75N3O8/c1-5-6-7-9-12-31-27-58-42(29(31)3)43(55)44(4,56)37-19-22-47(57)39-33(18-21-46(37,47)32-13-10-8-11-14-32)45(20-17-30-15-16-38(48)49-26-30)24-36(53)35(52)23-34(45)41(54)40(39)50-25-28(2)51/h15-16,26,28-29,31-37,42-43,50-53,55-57H,5-14,17-25,27H2,1-4H3,(H2,48,49)/p+1,InChI=1S/C53H78O6/c1-6-14-40-51-32-31-50-23-13-19-38(21-20-37-15-9-7-10-16-37)22-24-49(41-34-46(3,44(56)57)26-25-45(41,2)27-28-47(49,50)4)30-29-48(50,5)52(51,36-54)42(55)35-53(40,58)59-43(51)33-39-17-11-8-12-18-39/h8,11-12,17-18,37-38,40-43,54-55,58H,6-7,9-10,14-16,19-22,24-36H2,1-5H3,(H,56,57),InChI=1S/C53H78O6/c1-8-11-36-13-10-22-50-28-29-51-41(12-9-2)53(57,59-43(51)31-38-16-14-37(15-17-38)21-30-58-7)33-40-19-18-39(48(50,6)52(40,51)35-54)32-49(23-20-36)42-34-46(4,44(55)56)25-24-45(42,3)26-27-47(49,50)5/h14-17,36,39-43,54,57H,8-9,11-13,18-21,23-35H2,1-7H3,(H,55,56)
810.579840216,810.56269281209,810.579840216,810.579840216
CNP0433831,CNP0147809,CNP0091480,CNP0197263
C53H78O6,C47H76N3O8+,C53H78O6,C53H78O6
nan,nan,nan,nan
O=C1OC(C=C1C=CC2(O)C(O)(C)CC(O)CC2(C)C)=CC(=CC=CC=CC=C(C#CC3=C(C)CC(OC=CCCCCCCCCCCCCCC)CC3(C)C)C)C,O=C1C(NCC(O)C)=C2C(CCC3(C4CCCCC4)C(CCC23O)C(O)(C)C(O)C5OCC(CCCCCC)C5C)C6(CCC7=CC=C(N)[NH+]=C7)CC(O)C(O)CC16,O=C(O)C1(C)CCC2(C)CCC3(C)C45C#CCC(CCC6CCCCC6)CCC3(CCC4(C)C7(CO)C(O)CC8(O)OC(CC=9C=CC=CC9)C7(CC5)C8CCC)C2C1,O=C(O)C1(C)CCC2(C)CCC3(C)C45C#CCC(CCC)CCC3(CC6CCC7CC8(O)OC(CC9=CC=C(C=C9)CCOC)C(CC4)(C8CCC)C7(CO)C65C)C2C1
747,747,747,747
1.0,0.9257005202904944,0.7581983047111699,0.6056115639340723
1.0,0.982933192254775,0.8769712592307546,0.8712745611166364,0.8143166693823081,0.8143166693823081,0.8143166693823081,0.7985796985141554,0.7493569959939617,0.7184407064124483,0.7169069009112895,0.7138286727035041,0.6515881173240078,0.5461656142486632,0.37211259665882,0.3244685321029475,0.2985606181289393,0.0644708684565501
InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,9,13,15-17,19-21H,5,7-8,10-12,14H2,1-3H3,(H,25,26),InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26),InChI=1S/C24H34O2/c1-15(2)6-5-7-16(3)20-10-8-18-13-22-17(4)12-23(26)24(22)19(14-25)9-11-21(18)20/h5-7,9,12,16,18,20-22,24-25H,8,10-11,13-14H2,1-4H3,InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26),InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2,InChI=1S/C24H34O2/c25-23-20-14-19-22(24(23)26)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,25-26H,1-8,10,13,15,18H2,InChI=1S/C24H34O2/c25-23-19-18-22(20-24(23)26)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2,InChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23),InChI=1S/C24H34O2/c1-18(2)8-9-20(4)11-10-19(3)7-6-15-24(5)16-14-21-17-22(25)12-13-23(21)26-24/h7-8,11-13,17,25H,6,9-10,14-16H2,1-5H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h6-7,17-20H,5,8-14H2,1-4H3,InChI=1S/C24H34O2/c1-7-24(6,16-10-13-19(4)12-8-11-18(2)3)17-22(26)23-20(5)14-9-15-21(23)25/h7,9,11,13-15,25H,1,8,10,12,16-17H2,2-6H3,InChI=1S/C24H34O2/c1-25-23-18-22(19-24(20-23)26-2)17-11-8-6-4-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20H,3-8,10-11,14,17H2,1-2H3,InChI=1S/C22H31N3O/c1-16(2)25-14-11-18-19(8-5-10-21(18)25)22(26)23-15-17-7-6-13-24-12-4-3-9-20(17)24/h5,8,10-11,14,16-17,20H,3-4,6-7,9,12-13,15H2,1-2H3,(H,23,26)/p+1,InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-24(25)26-23-19-15-17-21-16-13-14-18-22(21)23/h13-19H,2-12,20H2,1H3,InChI=1S/C22H31N3O/c1-16(2)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-5-12-24-11-4-3-7-20(19)24/h8-10,13-14,16,19-20H,3-7,11-12,15H2,1-2H3,(H,23,26)/p+1,InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2
354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.251857568,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.25398906409004,354.255880328,354.25398906409004,354.255880328
CNP0311349,CNP0280387,CNP0267674,CNP0081364,CNP0247872,CNP0289376,CNP0326836,CNP0352644,CNP0430975,CNP0182552,CNP0431564,CNP0431655,CNP0202916,CNP0292619,CNP0058711,CNP0081945,CNP0044094,CNP0192676
C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C19H34N2O4,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C22H32N3O+,C24H34O2,C22H32N3O+,C24H34O2
nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan
O=C(O)CCC(C)C1CCC2C3=CCC4C=CCCC4(C)C3C=CC21C,O=C(O)CCC(C)C1CCC2=C3CCC4C=CCCC4(C)C3C=CC21C,O=C1C=C(C)C2CC3CCC(C(C=CC=C(C)C)C)C3CC=C(CO)C12,O=C(O)C1C=CC2CC3C(CCCCCCCC=CC)C4C=CC1C2C43,OC=1C=C(O)C=C(C1)CCCCCCCCCCCCC=2C=CC=CC2,OC1=CC=CC(=C1O)CCCCCCCCCCCCC=2C=CC=CC2,OC1=CC=C(C=C1O)CCCCCCCCCCCCC=2C=CC=CC2,O=C(NCC1C=C(C)C(CC(=O)NCCOC)CC1C(C)C)COC,OC1=CC=C2OC(C)(CCC=C(C)CC=C(C)CC=C(C)C)CCC2=C1,O=CC1=CCC2C3=CCC4C(C)(C)CCCC4(C)C3CCC2(C)C1C=O,O=C1OCC2=C1C3(C)CCC4C(=CCC5C(C)(C)CCCC45C)C3CC2,O=C1OCC2=CCC3C4=CCC5C(C)(C)CCCC5(C)C4CCC3(C)C12,O=C(C=1C(O)=CC=CC1C)CC(C=C)(C)CCC=C(C)CCC=C(C)C,O(C=1C=C(OC)C=C(C1)CCCCCCCCCCC=2C=CC=CC2)C,O=C(NCC1CCC[NH+]2CCCCC12)C3=CC=CC4=C3C=CN4C(C)C,O=C(OC1=CC=CC=2C=CC=CC12)CCCCCCCCCCCCC,O=C(NCC1CCC[NH+]2CCCCC12)C=3C=CC4=C(C=CN4C(C)C)C3,O(C=1C=CC=CC1)CCCCCCCCCCCCOC=2C=CC=CC2
1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086
0.9347163292673583,0.9253628412564019,0.8575486227826424,0.8790511980077755,0.7531317104709806,0.7548091049357023,0.7529396477197549,0.7421371058505755,0.7308366562207164,0.7457587966446293,0.9913838955426155,1.0,0.686108676357729,0.6277753598932898,0.5075990176312692,0.5114040102222862,0.4723410861231569,0.36886184769118885
1.0,0.9700745247990812,0.9413344846360328,0.9058173749989537,0.8772205932664388,0.8165087584474143,0.7958221653213318,0.7420541078103516,0.7315935141682094,0.6498356908015723,0.6318058810504497,0.6284529223973623,0.6163155543726143
InChI=1S/C24H42N2O4/c1-15(23(29)25-17-7-5-6-8-17)18-9-12-24(3)13-10-19(16(2)21(24)22(18)28)26-20(27)11-14-30-4/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27),InChI=1S/C24H42N2O4/c1-15(23(29)25-17-8-6-5-7-9-17)18-10-12-24(3)13-11-19(26-20(27)14-30-4)16(2)21(24)22(18)28/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3,InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3,InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3,InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3,InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3,InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3,InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3,InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3,InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3,InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3
422.31445782399993,422.31445782399993,422.31445782399993,422.318480584,422.318480584,422.318480584,422.314457824,422.318480584,422.314457824,422.318480584,422.318480584,422.318480584,422.318480584
CNP0222364,CNP0287988,CNP0069388,CNP0314448,CNP0130933,CNP0404269,CNP0168254,CNP0180799,CNP0219883,CNP0360829,CNP0209817,CNP0255593,CNP0427188
C24H42N2O4,C24H42N2O4,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C24H42N2O4,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C29H42O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)N3CCCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCCC3)C)C(O)C2C1C)COC,OCC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C,OC1CC2(C)C(CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C)C(C)(C)C1O,O=C1C=C2C(=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C,O=C(N1CCOCC1)CCC23CCC(O)(C)CC3C(C)(C)CC2NC4CCOCC4,O=C(C=1C=CC=C(O)C1)C(C)(CC=C(C)C)C(C(=C)C)C(CC=C(C)C)CCC(=C)C,O=C1OC2CCC(NC2C)CCCCCC(=O)OC3CCC(NC3C)CCCCC1,O=C1C(=CC(=CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)C=C1C(C)(C)C)C(C)(C)C,O=C1C=C2C(CCC3(C)C2CCC3C(C=CC(CC)C(C)C)C)C4(C1=CC(=O)CC4)C,O=C1OC2C3=C(C(C(=C)C)CC3)C4CCC5C(C)(CCC6(C)C(C)(C)CCC56C)C14C2,O=C(C=C(C)C)CC(C)C1CCC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C
843,843,843,843,843,843,843,843,843,843,843,843,843
0.9959431344983083,1.0,0.9693488450697385,0.9373510938329037,0.9241487273468881,0.9571314037220215,0.9288217152851737,0.8605408957515321,0.8876906397252329,0.8094810974719027,0.8355707303256935,0.8316540217245997,0.8671764655010905
1.0,0.8339572326923821,0.8339572326923821,0.8273464059977653,0.8041713153282247,0.7484426937859964,0.659060680960219,0.659060680960219,0.659060680960219,0.659060680960219,0.659060680960219,0.6555554992158645,0.6353190456466056,0.6319244572763981,0.5637955133125865,0.5525841064136954,0.5524482424938283,0.5467484491908501,0.5438220658083084,0.472491731848059,0.4600705066806173,0.4560056563600697,0.4549387437349639,0.4529334133433406,0.4505793810536156,0.4497652758273243,0.4386549502398034,0.4386549502398034,0.4141062825210543,0.403763688287461,0.4027497144639363,0.3988480731759652,0.3978181426975917,0.3978181426975917,0.3827848933310758,0.3756729825064245,0.3756729825064245,0.3723718091384826,0.3596195845637142,0.3592775588352305,0.3592775588352305,0.3407272655073925,0.332467186703568,0.332467186703568,0.3217338763553272,0.2981411281484636,0.2973436874984304,0.29687451234884,0.2926099467353623,0.2893796602347366,0.2602557306147717,0.240804189665208,0.2367164522825363,0.2334685696211738,0.2198680882005574,0.2192162336685374,0.1994557768524908,0.1671015607319002,0.12926605659814,0.125193081027543,0.1222780995028363,0.1222780995028363,0.1119722338354817,0.1113203793034616,0.1076436926585923,0.1076436926585923,0.1076436926585923,0.1063129753615811,0.1054387355687749,0.0942532704368754,0.0936516172022708,0.0906716124257954,0.0863665715944594,0.085979920851016,0.0,0.0
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CNP0193223,CNP0216926,CNP0282257,CNP0324444,CNP0309585,CNP0359244,CNP0168760,CNP0209227,CNP0210807,CNP0329501,CNP0427524,CNP0067855,CNP0213947,CNP0160513,CNP0321461,CNP0000098,CNP0116997,CNP0278030,CNP0339179,CNP0357130,CNP0114783,CNP0181918,CNP0242681,CNP0363323,CNP0305552,CNP0209618,CNP0005728,CNP0007479,CNP0162446,CNP0086899,CNP0124271,CNP0139214,CNP0121277,CNP0309608,CNP0248626,CNP0147259,CNP0295221,CNP0358351,CNP0262828,CNP0143168,CNP0363302,CNP0173271,CNP0135249,CNP0325380,CNP0415409,CNP0138890,CNP0325600,CNP0209953,CNP0148760,CNP0335635,CNP0205566,CNP0179086,CNP0335460,CNP0045440,CNP0268232,CNP0238538,CNP0193973,CNP0308668,CNP0289129,CNP0007455,CNP0224127,CNP0267953,CNP0371397,CNP0289728,CNP0024229,CNP0097216,CNP0395250,CNP0202812,CNP0247760,CNP0278198,CNP0249473,CNP0131838,CNP0199542,CNP0274835,CNP0023347,CNP0065022
C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C12H22N2O4,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C15H20N3O+,C15H20N3O+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Fatty Acyls,Tetrahydrofurans,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC=CC#CC#CCC=CCCCCC)C,O=C(O)CCCCCCC=C=CC#CC#CCCC,O=C(OC)CCCCC=CC=CC#CC=CC=CC,O=C(OCCCCC=CC=CC#CC=CC=CC)C,O=C(OC(C1=CCC=2C(=CC=C(C2C1)C)C)(C)C)C,O=C(O)CCCC=CC1=CC=C(C=C1C=CCC)C,O=C(OC1=CC(=CC=C1C2(C)CCC3CC32C)C)C,O=C(OCC1=CC=C(C=C1)C2(C)CCC(=C)C2C)C,O=C(OC1=CC(=CC=C1C2(C(=C)C(C)CC2)C)C)C,O=C(OC1=CC(=CC=C1C(=CCC=C(C)C)C)C)C,O=C(OC1=CC(=CC=C1C2(C)CCC(=C)C2C)C)C,O=C(OC(C)(C)C)NC1CCNC(C(=O)OC)C1,O=C(O)CC=CC1=CC=C(C=C1C=CCCCC)C,O=C1N(O)C(C(=O)N(O)C1C(C)CC)C(C)CC,O=CC=1C=C(C(O)=C(C1)CC=C(C)C)CC=C(C)C,OC=1C=C2C(=C3OC(C)CCC13)CC4CCCC4C2,O=C1OC(C=CC=CCCC=CC2CC2C)CC=C1,OC1=CC(=CC=2OC(C3=C(C12)CC(C)CC3)(C)C)C,O=C(O)C1(C)CCCC2(C=3C=CC=CC3CCC12)C,O=C[N-]C(COC(=O)C([NH+]=CO)C(C)C)C(C)C,OC=1C=C(O)C=C(C1)CC=CCC=CCC=CCC,O=CNC(OC(=O)CC(NC=O)C(C)C)C(C)C,O=CNC(C(=O)OCC(NC=O)C(C)C)C(C)C,O1C=2C=CC=CC2C3OC(C)C(C)C3C1C=C(C)C,O=C1OC2C(C1=C)CCC(=C)C3(C)CCC(=C)C23C,O=C(NC1CCC(OC1OC)CN(C(=O)C)C)C,O=C(NCCC)CC1OC2C(OC(CN)C2O)C1,O=C(NC(C)C)CC1OC2C(O)C(OC2C1)CN,OC(C#CC#CC=CC)C1OC1CCCCCC=C,O=C(C(=CC(C1=CC=C(C=C1C=CCO)C)C)C)C,O=C(NCC1OC(OCC)C(NC(=O)C)CC1)C,OC1=CC=C(C=C1)C2OC(C)(C)C3CC=C(C)C2C3,O=C1C=C(C(=O)C(=C1)CC=C(C)CCC=C(C)C)C,O=C1C=C(C(=O)C=C1C)CC=C(C)CCC=C(C)C,OC1=CC=C(C=C1)CC2CC=CC32CCC(O)CC3,OC1=CC(=CC=2OC(C=CC12)(C)CCC=C(C)C)C,OC1=CC=2C=CC(OC2C(=C1)C)(C)CCC=C(C)C,O=C(C)C1C(=CC2CC=3OC=CC3C(C)(C)C2C1)C,OC=1C=C(C=C2OC3(C)CCC4C3C(C12)C4(C)C)C,OC=1C=CC=CC1C2OCC3C(C=C(C)C2C3C)C,OC1=CC=C(C=C1)C2OCC3C(C=C(C)C2C3C)C,O=CC=CC#CC#CC=CC(O)CCCCCCC,O=C(C#CC#CC(O)C=CCCCCCCC)C=C,O=C(C#CC#CC(O)C=C)C=CCCCCCCC,OC(C#CC#CC1OC1C)C=CCCCCCC=C,O=C(C#CC#CCC1OC1CCCCCCC)C=C,OC(C#CC#CC(O)C=CC=CCCCCC)C=C,O=C(C=CCC#CC#CC(O)C=C)CCCCCC,O=C(C#CC#CCC1OC1CCCCCC=C)CC,OC(C#CC#CC(O)C=CCCCCCC=C)C=C,OC(C#CC#CCC1OC1CCCCCC=C)C=C,OCC=CC#CC#CC=CC=CCCC(O)CCC,O=C(O)C(N)CCCN(O)C(=O)C=C(C)CCC,O=C(OCC)C1C(=CC=2C=CC=CC2)CCCCC1,O=C(OCC=C(C)CCC=C(C)C)C=1C=CC=CC1,O=C(OC(C=C)(C)CCC=C(C)C)C=1C=CC=CC1,O=C(C=CC#CC#CC(O)C=C)CCCCCCC,OC(C#CC#CC=CC(O)CCCCCC=C)C=C,O=C(NCC1OCC(NC2CCC2)C1O)COC,O=C(NC1CCCC1)NC2CC(CO)C(O)C2O,O=C(C#CC#CCC=CCCCCCC=C)CCO,OCC=CC#CC#CC(O)C=CCCCCCC=C,OC1=CC=C(OC)C2=C1CC(=CCCC(=CC2)C)C,OCCCC#CC#CC=CC=CC=CC(O)CCC,O=C(OC=1C=CC=CC1)C2CC3(C)CCC2C3(C)C,O=C(OC1CC2CCC1(C)C2(C)C)C=3C=CC=CC3,OC1=CC=C(OC)C2=C1CC(C=C)(C)C(C(=C)C)C2,OC(C#CC#CC=CC=CC(O)CCCCC)C=C,O=C(C=CC=CC#CC#CCCCCO)CCCC,O=C(CCC=CC=CC#CC#CCCCO)CCC,O1C=2C=C(C=C3OC4(C)CCC(C(C23)C4)C1(C)C)C,O1C=2C=CC=CC2C3OC(C)(C)C4CCC1(C)C3C4,O1C=2C=CC=CC2C3OC(C=C)(C)CCC3C1(C)C,O1C=C(C=2C1=CC3=C(C2C)C(C)CCC3OCC)C,O=C1C2(C)CN3CC1(C)C[NH+](C2)C3C=4C=CN=CC4,N#CCCC[NH+]1CC2C3=CC=CC(=O)N3CC(C2)C1
898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898,898
1.0,0.004127281332524258,0.004201328530044573,0.004158648664413625,0.004318378208226715,0.003980822131921463,0.004076457655367459,0.003909416638017989,0.004231236297566391,0.003909254077230407,0.0041136663896290246,0.0037304439959827025,0.003701616384871516,0.0035978522019053253,0.003652750462874436,0.0046685699054297885,0.003554301045295698,0.004647398618577658,0.003557893735264515,0.0032686461097983445,0.00332910875275198,0.003231408209245501,0.003222555864356949,0.004522826605026361,0.0033924167370871206,0.0032487782106003604,0.0032024499904773395,0.0032010223194581014,0.0031644385335008927,0.0032089110501909266,0.00312272074700024,0.0037772543542399866,0.0031496518393854616,0.0031292974813810145,0.0033430278460661895,0.0035194899677839504,0.0034091454688293626,0.003191190384793306,0.004039112151778348,0.0038934880199069017,0.003695599284125838,0.00300180439240402,0.0029708206175600013,0.002967317817107992,0.002944173885683589,0.002883231058386131,0.0028788552181328625,0.0029033412100559043,0.002889583452062506,0.002862063503760521,0.002813680937917212,0.0027725024439301726,0.0027369548476562358,0.0028673525089701886,0.002838744610280039,0.0029372645710741595,0.0026718259466307704,0.002593016317778567,0.0024879741471747377,0.0024695474929798448,0.002479403906943479,0.0024778636281344727,0.0028894645299810053,0.002444968055103085,0.0025538620080240403,0.0027223323873252466,0.002779820095679094,0.0024646977110903095,0.0024662256132788247,0.0024372853166072283,0.003484373610745567,0.003636610960327146,0.0035735612639567734,0.002683281659413418,0.002170462713527382,0.0022379152487496104
1.0,1.0,0.9794749575999736,0.9584500811991876,0.9584500811991876,0.9542328978142391,0.8806980117508438,0.8426580832934096,0.796837792296278,0.7870879585118599,0.7571292040002296,0.7455184659132041,0.5951871730473884,0.162650079674251,0.0796173036332652,0.0660210068134161,0.061822766837763
InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3,InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-27(22-16-19(2)12-13-23(22)31(5,6)36-24)28(33)26(20)29(34)35-25-18-21-14-15-32(25,7)30(21,3)4/h16-17,21-23,25,33H,8-15,18H2,1-7H3,InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3,InChI=1S/C32H46O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h14,18-20,24-25,33H,8-13,15-17H2,1-7H3,InChI=1S/C32H46O4/c1-8-9-10-11-22-19-26-28(24-18-21(3)14-17-25(24)32(6,7)35-26)29(33)27(22)30(34)36-31(4,5)23-15-12-20(2)13-16-23/h12,18-19,23-25,33H,8-11,13-17H2,1-7H3,InChI=1S/C32H46O4/c1-8-35-27(33)14-16-31-19-32(31)18-17-29(6)24(22(5)25-11-9-21(4)28(34)36-25)13-15-30(29,7)26(32)12-10-23(31)20(2)3/h9-10,12,22-26H,2,8,11,13-19H2,1,3-7H3,InChI=1S/C32H46O4/c1-19(10-9-11-20(2)28(35)36)24-18-25(21(3)33)32(8)23-12-13-26-29(4,5)27(34)15-16-30(26,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-26H,9-10,13,15-18H2,1-8H3,(H,35,36),InChI=1S/C32H46O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,26-28H,14-19H2,1-9H3,InChI=1S/C32H46O4/c1-20(33)35-24-10-9-22-21(27(24,4)5)11-12-32-29(22,7)16-18-31(25(34)36-32)23-19-26(2,3)13-14-28(23,6)15-17-30(31,32)8/h11-12,23-24H,9-10,13-19H2,1-8H3,InChI=1S/C32H46O4/c1-19(2)11-10-12-21(5)13-14-30-18-22-17-23-28(6,7)15-16-31(23,25(30)34)27(36)32(26(30)35,29(22,8)9)24(33)20(3)4/h11,13,20,22-23H,10,12,14-18H2,1-9H3,InChI=1S/C32H46O4/c1-11-21(5)15-18-31(10)23(14-13-20(3)4)19-30(9)27-24(16-17-29(7,8)36-27)26(34)32(31,28(30)35)25(33)22(6)12-2/h13,15-17,22-23H,11-12,14,18-19H2,1-10H3,InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3,InChI=1S/C27H46N2O6/c1-26-13-12-23(35-25(34)28-18-7-4-3-5-8-18)27(2,17-31)22(26)11-10-21(32)20(26)15-24(33)29-14-6-9-19(29)16-30/h18-23,30-32H,3-17H2,1-2H3,(H,28,34),InChI=1S/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3,InChI=1S/C33H42N4/c1-21-19-26-29(33(2,3)20-21)32(30-24(16-18-36(5)6)22-11-7-9-13-27(22)35-30)37-28-14-10-8-12-23(28)25(31(26)37)15-17-34-4/h7-14,19,26,29,32,34-35H,15-18,20H2,1-6H3,InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3,InChI=1S/C32H46O4/c1-20(2)11-10-16-30(9)24(14-12-21(3)4)19-31-17-18-36-28(31)25(15-13-22(5)6)27(34)32(30,29(31)35)26(33)23(7)8/h11-13,23-24H,10,14-19H2,1-9H3
494.339609952,494.339609952,494.33960995199993,494.339609952,494.339609952,494.33960995199993,494.33960995199993,494.339609952,494.339609952,494.339609952,494.339609952,494.339609952,494.33558719199993,494.339609952,494.340947344,494.340947344,494.339609952
CNP0174825,CNP0410216,CNP0125543,CNP0156740,CNP0197688,CNP0333179,CNP0119880,CNP0180642,CNP0250940,CNP0313870,CNP0414349,CNP0146852,CNP0319423,CNP0333067,CNP0325968,CNP0285228,CNP0285793
C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C32H46O4,C27H46N2O6,C32H46O4,C33H42N4,C33H42N4,C32H46O4
Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC1C(C)(C)C2CCC1(C)C2)C3=C(O)C4=C(OC(C)(C)C5CCC(=CC45)C)C=C3CCCCC,O=C(OC1CC2CCC1(C)C2(C)C)C3=C(O)C4=C(OC(C)(C)C5CCC(=CC45)C)C=C3CCCCC,OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)COCC4=CC=CC(=C4)C(O)(C)C)CC(O)C1,O=C(OC1(CC=C(C)CC1)C(C)C)C2=C(O)C3=C(OC(C)(C)C4CCC(=CC34)C)C=C2CCCCC,O=C(OC(C)(C)C1CC=C(C)CC1)C2=C(O)C3=C(OC(C)(C)C4CCC(=CC34)C)C=C2CCCCC,O=C1OC(CC=C1C)C(C)C2CCC3(C)C4C=CC(C(=C)C)C5(CCC(=O)OCC)CC45CCC23C,O=C(O)C(=CCCC(C)C1CC(C(=O)C)C2(C3=CCC4C(C(=O)CCC4(C3=CCC12C)C)(C)C)C)C,O=C(OC1CCC2(C)C3CC(=O)C(=C(C=CC=C(C(=O)CC=C(C)C)C)C)C3(C)CCC2C1(C)C)C,O=C(OC1CCC2=C(C=CC34OC(=O)C5(CCC23C)C6CC(C)(C)CCC6(C)CCC45C)C1(C)C)C,O=C(C(C)C)C12C(=O)C3(C(=O)C4(C1=O)CCC(C)(C)C4CC(C3)C2(C)C)CC=C(C)CCC=C(C)C,O=C1C=2C=CC(OC2C3(C(=O)C1(C(=O)C(C)CC)C(C)(CC=C(C)CC)C(CC=C(C)C)C3)C)(C)C,O=C1C=2C=CC(OC2C3(C(=O)C1(C(=O)C(C)CC)C(C)(CCC=C(C)C)C(CC=C(C)C)C3)C)(C)C,O=C(OC1CCC2(C)C(CC(=O)N3CCCC3CO)C(O)CCC2C1(C)CO)NC4CCCCC4,O=C1C=2C(OC)=CC(OC)=CC2C(CC1)C(O)C=C(C)CCC3C(=CCC4C(C)(C)CCCC34C)C,C=1C=CC2=C(C1)NC(=C2CCN(C)C)C3N4C=5C=CC=CC5C(=C4C6C=C(C)CC(C)(C)C63)CCNC,C=1C=CC2=C(C1)NC(=C2CCN(C)C)C3C4C(C=C(C)CC4(C)C)C56NC=7C=CC=CC7C36CCN5C,O=C1C(=C2OCCC23C(=O)C1(C(=O)C(C)C)C(C)(CCC=C(C)C)C(CC=C(C)C)C3)CC=C(C)C
901,901,901,901,901,901,901,901,901,901,901,901,901,901,901,901,901
1.0,0.01718150073919997,0.017052648181550334,0.016793206035334376,0.01681347445123205,0.017388849844102893,0.016455667067370592,0.016137379340702262,0.0159076720688135,0.015438173654513337,0.01524288803702703,0.015138456433350236,0.01332697829666139,0.009698062950017737,0.008581680101009804,0.008438947461229572,0.008927539413884897
1.0,0.9934476368474692,0.9329406906769137,0.9010774348067564,0.8843622533321617,0.870862064700123,0.865263481613823,0.8528446233941476,0.8525184047392506,0.8374393265755756,0.8321915615331232,0.8226024606476627,0.8193340485862909,0.8193340485862909,0.8140423036419181,0.806043254520566,0.8057565839129908,0.7872109367213539,0.7857334732738886,0.7834631922966061,0.7827789989888749,0.7825719334363976,0.7499409042123238,0.7337990625353595,0.7252031428618672,0.6395534777754406,0.6293794220419233,0.626489481680836,0.6076236407121002,0.5890277629003129,0.5313795425714957,0.465430176670732,0.1089715112434597,0.1089715112434597
InChI=1S/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20),InChI=1S/C19H18ClNO3/c1-12-8-17(22)24-19-14(12)9-16(20)18(23)15(19)11-21(2)10-13-6-4-3-5-7-13/h3-9,23H,10-11H2,1-2H3/p+1,InChI=1S/C17H16N2O6/c1-23-12-8-7-10-13(14(12)24-2)17(22)25-15(10)19-18-11-6-4-3-5-9(11)16(20)21/h3-8,15,18-19H,1-2H3,(H,20,21),InChI=1S/C20H15N3O3/c1-23-15-10-6-5-9-13(15)18(24)16(20(23)26)17-14(19(25)22-21-17)11-12-7-3-2-4-8-12/h2-11,26H,1H3,(H,22,25)/p-1,InChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1,InChI=1S/C14H20N2O6S/c1-23(20,21)16-7-12-13(17)11(8-22-12)15-6-9-2-4-10(5-3-9)14(18)19/h2-5,11-13,15-17H,6-8H2,1H3,(H,18,19),InChI=1S/C22H16O4/c23-18-13-16(25-12-6-9-15-7-2-1-3-8-15)14-20-21(18)22(24)17-10-4-5-11-19(17)26-20/h1-11,13-14,23H,12H2,InChI=1S/C19H18ClNO3/c1-11-17(12-4-6-13(20)7-5-12)18(23)14-8-9-16(22)15(10-21(2)3)19(14)24-11/h4-9,22H,10H2,1-3H3/p+1,InChI=1S/C22H16O4/c1-2-14-7-9-15(10-8-14)13-25-16-11-18(23)21-20(12-16)26-19-6-4-3-5-17(19)22(21)24/h2-12,23H,1,13H2,InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,18,20-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2,InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2,InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3,InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-3-5-19-6-4-9)15-14(25-16(13)18)11(21)7-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3,InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3,InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25),InChI=1S/C22H16O4/c1-14(21(23)15-7-3-2-4-8-15)25-16-11-12-18-17-9-5-6-10-19(17)22(24)26-20(18)13-16/h2-14H,1H3,InChI=1S/C17H16N2O6/c1-19-5-4-9-10(7-18-16(21)11-3-2-6-23-11)14-15(25-8-24-14)13(20)12(9)17(19)22/h2-3,6,20H,4-5,7-8H2,1H3,(H,18,21),InChI=1S/C22H16O4/c23-22-19-11-10-18(25-12-4-8-16-6-2-1-3-7-16)14-20(19)26-21(22)15-17-9-5-13-24-17/h1-11,13-15H,12H2,InChI=1S/C22H16O4/c23-18-9-6-16(7-10-18)20-12-17-8-11-19(13-21(17)26-22(20)24)25-14-15-4-2-1-3-5-15/h1-13,23H,14H2,InChI=1S/C22H16O4/c1-2-15-5-7-16(8-6-15)14-25-18-9-10-19-20(12-18)26-21(22(19)23)13-17-4-3-11-24-17/h2-13H,1,14H2,InChI=1S/C17H16N2O6/c1-25-12-6-5-9(7-20)16-15(12)18-14-10(17(23)24)3-2-4-11(14)19(16)13(22)8-21/h2-6,18,20-21H,7-8H2,1H3,(H,23,24),InChI=1S/C14H20N2O6S/c1-16-5-3-9-10(7-16)11(20-2)12-13(22-8-21-12)14(9)23(18,19)15-4-6-17/h15,17H,3-8H2,1-2H3,InChI=1S/C17H16N2O6/c1-24-12-6-5-9(8-25-13(21)7-20)14-16(12)19-15-10(17(22)23)3-2-4-11(15)18-14/h2-6,13,20-21H,7-8H2,1H3,(H,22,23),InChI=1S/C17H16N2O6/c1-9(22)18-12-5-13-15(6-16(12)25-17(23)8-21)24-14-3-2-10(7-20)4-11(14)19-13/h2-6,19-21H,7-8H2,1H3,(H,18,22),InChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3,InChI=1S/C17H16N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h3-7H,8H2,1-2H3,(H,18,21)(H2,19,20,22),InChI=1S/C17H16N2O6/c20-7-12-15(22)16(23)17(25-12)24-11-6-2-4-9-14(11)19-8-3-1-5-10(21)13(8)18-9/h1-6,12,15-17,20-23H,7H2,InChI=1S/C14H20N2O6S/c1-23(20,21)15-8-11-14(19)13(18)10(22-11)7-12(17)16-9-5-3-2-4-6-9/h2-6,10-11,13-15,18-19H,7-8H2,1H3,(H,16,17),InChI=1S/C19H20O4S/c1-19(2,3)18(20)23-15-11-12(9-10-13(15)21-4)17-22-14-7-5-6-8-16(14)24-17/h5-11,17H,1-4H3,InChI=1S/C14H20N2O6S/c1-10(2)22-13(17)15-8-9-21-14(18)16-23(19,20)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18),InChI=1S/C17H17ClN4O2/c1-21-14-9-22(8-11-4-6-19-7-13(11)18)10-15(14)24-16-12(17(21)23)3-2-5-20-16/h2-7,14-15H,8-10H2,1H3,InChI=1S/C22H16O4/c1-2-16-13-14-19(25-21(23)17-9-5-3-6-10-17)20(15-16)26-22(24)18-11-7-4-8-12-18/h2-15H,1H2,InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H,InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
344.10420736,344.10479756809,344.10083623199995,344.10406488791,344.10479756809,344.1042073599999,344.10485899199995,344.1047975680901,344.10485899199995,344.10193339181995,344.104858992,344.10485899199995,344.100836232,344.100836232,344.100836232,344.104858992,344.10083623199995,344.10485899199995,344.10485899199995,344.10485899199995,344.10083623199995,344.10420736000003,344.10083623199995,344.10083623199995,344.104858992,344.10083623199995,344.10083623199995,344.1042073599999,344.10823012000003,344.10420736000003,344.1040034640001,344.104858992,344.10802622400007,344.10802622400007
CNP0110875,CNP0022235,CNP0389346,CNP0187005,CNP0064072,CNP0005145,CNP0387476,CNP0023283,CNP0110256,CNP0229615,CNP0361193,CNP0047908,CNP0321563,CNP0321955,CNP0071641,CNP0366476,CNP0413755,CNP0330873,CNP0154380,CNP0117293,CNP0144696,CNP0397320,CNP0229757,CNP0351023,CNP0330999,CNP0373471,CNP0357487,CNP0058189,CNP0356092,CNP0030860,CNP0126513,CNP0283327,CNP0055707,CNP0269640
C14H20N2O6S,C19H19ClNO3+,C17H16N2O6,C20H14N3O3-,C19H19ClNO3+,C14H20N2O6S,C22H16O4,C19H19ClNO3+,C22H16O4,C17H16N2O6-2,C22H16O4,C22H16O4,C17H16N2O6,C17H16N2O6,C17H16N2O6,C22H16O4,C17H16N2O6,C22H16O4,C22H16O4,C22H16O4,C17H16N2O6,C14H20N2O6S,C17H16N2O6,C17H16N2O6,C22H16O4,C17H16N2O6,C17H16N2O6,C14H20N2O6S,C19H20O4S,C14H20N2O6S,C17H17ClN4O2,C22H16O4,C22H17ClN2,C22H17ClN2
Lactams,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1=C(S(=O)CCNC(=O)C)CC2N1C(=O)C2C(O)(C)C,O=C1OC2=C(C=C(Cl)C(O)=C2C[NH+](C)CC=3C=CC=CC3)C(=C1)C,O=C(O)C=1C=CC=CC1NNC2OC(=O)C3=C(OC)C(OC)=CC=C32,O=C1NN=C(C1=CC=2C=CC=CC2)C=3C(=O)C=4C=CC=CC4N(C3[O-])C,O=C1OC=2C(=CC=C(O)C2C[NH+](C)C)C(=C1C=3C=CC(Cl)=CC3)C,O=C(O)C1=CC=C(C=C1)CNC2COC(CNS(=O)(=O)C)C2O,O=C1C=2C=CC=CC2OC=3C=C(OCC=CC=4C=CC=CC4)C=C(O)C31,O=C1C2=CC=C(O)C(=C2OC(=C1C=3C=CC(Cl)=CC3)C)C[NH+](C)C,O=C1C=2C=CC=CC2OC=3C=C(OCC4=CC=C(C=C)C=C4)C=C(O)C31,O=C(O)C1=NC(C(=O)O)CC(C=CNCCC2=CC=C([O-])C([O-])=C2)=C1,O=C1C=C(OC=2C=C(OCC=3C=CC=CC3)C=C(O)C12)C=4C=CC=CC4,O=C1OC2=CC(O)=CC=C2C(C=3C=CC=CC3)=C1C=4C=CC(OC)=CC4,O=C(OCC)C1=C(OC=2C(=O)C=C(OC2C1C=3C=CN=CC3)CO)N,O=C(OCC)C1=C(OC=2C(=O)C=C(OC2C1C=3C=NC=CC3)CO)N,O=C(O)C1=CC(=CC=[N+]2C3=CC(O)=C(O)C=C3CC2)CC(N1)C(=O)[O-],O=C1OC=2C=C(OC(C(=O)C=3C=CC=CC3)C)C=CC2C=4C=CC=CC14,O=C(NCC=1C=2OCOC2C(O)=C3C(=O)N(C)CCC31)C=4OC=CC4,O=C1C(OC2=CC(OCC=CC=3C=CC=CC3)=CC=C21)=CC=4OC=CC4,O=C1OC2=CC(OCC=3C=CC=CC3)=CC=C2C=C1C=4C=CC(O)=CC4,O=C1C(OC2=CC(OCC3=CC=C(C=C)C=C3)=CC=C21)=CC=4OC=CC4,O=C(O)C1=CC=CC2=C1NC=3C(OC)=CC=C(C3N2C(=O)CO)CO,O=S(=O)(NCCO)C=1C=2OCOC2C(OC)=C3C1CCN(C)C3,O=C(O)C=1C=CC=C2N=C3C(=NC21)C(OC)=CC=C3COC(O)CO,O=C(OC=1C=C2OC3=CC=C(C=C3NC2=CC1NC(=O)C)CO)CO,O=C1C=C(OC2=C3C=COC3=C4OC(C=CC4=C12)(C)C)C=5C=CC=CC5,O=C1NC=2C=C(OC)C(OC)=CC2C(O)=C1C(=O)NCC=3OC=CC3,OC1=CC=CC2=NC3=C(N=C12)C=CC=C3OC4OC(CO)C(O)C4O,O=C(NC=1C=CC=CC1)CC2OC(CNS(=O)(=O)C)C(O)C2O,O=C(OC1=CC(=CC=C1OC)C2OC=3C=CC=CC3S2)C(C)(C)C,O=C(OCCNC(=O)OC(C)C)NS(=O)(=O)C1=CC=C(C=C1)C,O=C1C2=CC=CN=C2OC3CN(CC=4C=CN=CC4Cl)CC3N1C,O=C(OC1=CC=C(C=C)C=C1OC(=O)C=2C=CC=CC2)C=3C=CC=CC3,ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CC=C4,ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4C=NC=C4
566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566
1.0,0.9921094013652322,0.9583393507037693,0.9410805186667444,0.9214467981785467,0.9258913977416197,0.9118286802494858,0.9007375025394765,0.9017262340817992,0.9022893867583626,0.8884082314172002,0.8769191055964254,0.8839479211566418,0.8843268899429813,0.8872926114683947,0.8761069437379606,0.8890652500331244,0.8635498284083815,0.8569980700424447,0.8625482316313945,0.8600133157747584,0.8700055558678539,0.8433361026522899,0.8261363969686507,0.821900434790722,0.7714672555369296,0.774651597282183,0.7589309370088625,0.7492993997157027,0.7302388170213444,0.729259089504996,0.653204558765008,0.4142235517490323,0.41507613844438385
1.0,0.9376762650090582,0.9174528813115514,0.9021775451135552,0.8967274806662267,0.8864186391975488,0.8864186391975488,0.8859722787675841,0.8833807276853695,0.8823732553866451,0.8815971769459684,0.8775430318006037,0.8740095163736501,0.8698662665734734,0.8698662665734734,0.8635293642114751,0.8361212388666452,0.8020280983001002,0.7953804353757243,0.755544823345496,0.7208777067031913,0.7094230396908979,0.6766301543546276,0.6447164509531265,0.6327772958400737
InChI=1S/C18H14N2O4/c21-16-15-9-11-4-1-2-5-13(11)10-19(15)18(24)20(16)14-7-3-6-12(8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23),InChI=1S/C18H14N2O4/c1-11-9-15-17(18(22)23-11)14(10-16(21)24-15)12-3-5-13(6-4-12)20-8-2-7-19-20/h2-9,14H,10H2,1H3,InChI=1S/C18H14N2O4/c1-9-6-14-16(18(23)19-9)11(8-15(21)24-14)12-7-10-4-2-3-5-13(10)20-17(12)22/h2-7,11H,8H2,1H3,(H,19,23)(H,20,22),InChI=1S/C18H14N2O4/c1-24-15(21)10-18(23)12-7-3-5-9-14(12)20-16(22)11-6-2-4-8-13(11)19-17(18)20/h2-9,23H,10H2,1H3,InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7H,19H2,1-2H3,(H,20,22),InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,21,24H,11H2,InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,23-24H,11H2,InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22),InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2,InChI=1S/C18H14N2O4/c21-13-5-1-3-9-7-11-17(23)20-12(18(24)19(11)15(9)13)8-10-4-2-6-14(22)16(10)20/h1-6,11-12,21-22H,7-8H2,InChI=1S/C18H14N2O4/c1-24-18(23)12-7-3-5-9-15(12)20-17(22)13-10-19-14-8-4-2-6-11(14)16(13)21/h2-10H,1H3,(H,19,21)(H,20,22),InChI=1S/C18H14N2O4/c21-15-18(16(22)20-17(23)19-15)10-12-8-4-5-9-13(12)24-14(18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,19,20,21,22,23),InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)17(16)24-2)15(21)18(22)20-10/h3-7H,19H2,1-2H3,(H,20,22),InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3,InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)10-5-4-9(23-2)8-12(10)17(15)24-3/h4-8H,1-3H3,InChI=1S/C18H14N2O4/c1-23-12-8-7-11-13-15(9-5-3-4-6-10(9)16(13)21)20(19)18(22)14(11)17(12)24-2/h3-8H,19H2,1-2H3,InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)14-10-19-15-5-3-2-4-13(15)16(14)21/h2-10H,1H3,(H,19,21)(H,20,22),InChI=1S/C12H18O10/c1-2-3(13)4(14)8-11(19-2)21-9-6(16)5(15)7(10(17)18)20-12(9)22-8/h2-9,11-16H,1H3,(H,17,18),InChI=1S/C18H14N2O4/c1-19-17-13(3-2-4-15(17)22)11-16(23)18(24)20-10-9-12-5-7-14(21)8-6-12/h2-11,21-23H,(H,20,24),InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22),InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)19-17(22)14-10-16(21)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,22)(H,20,21),InChI=1S/C18H14N2O4/c1-23-18(22)14-8-12-11-4-2-3-5-13(11)19-16(12)17(20-14)15-7-6-10(9-21)24-15/h2-8,19,21H,9H2,1H3,InChI=1S/C18H20Cl2O/c1-17(2)13-9-15(17)18(3,4)16(21)12(13)7-10-5-6-11(19)8-14(10)20/h5-8,13,15H,9H2,1-4H3,InChI=1S/C18H14N2O4/c21-12-6-4-11(5-7-12)8-9-19-18(24)14-10-16(23)13-2-1-3-15(22)17(13)20-14/h1-10,21-22H,(H,19,24)(H,20,23),InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)
322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.089996776,322.095356928,322.095356928,322.095356928,322.095356928,322.08912062,322.095356928,322.095356928
CNP0420651,CNP0406300,CNP0322184,CNP0263688,CNP0342374,CNP0248066,CNP0395602,CNP0018342,CNP0010230,CNP0244157,CNP0205699,CNP0319263,CNP0132928,CNP0209803,CNP0239946,CNP0409851,CNP0159020,CNP0224406,CNP0025454,CNP0339930,CNP0158593,CNP0342319,CNP0209986,CNP0401360,CNP0387557
C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C12H18O10,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H20Cl2O,C18H14N2O4,C18H14N2O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan
O=C(O)C1=CC=CC(=C1)N2C(=O)N3CC=4C=CC=CC4CC3C2=O,O=C1OC(=CC=2OC(=O)CC(C3=CC=C(C=C3)N4N=CC=C4)C12)C,O=C1OC=2C=C(NC(=O)C2C(C3=CC=4C=CC=CC4NC3=O)C1)C,O=C(OC)CC1(O)C=2C=CC=CC2N3C(=O)C=4C=CC=CC4N=C31,O=C1NC2=CC=3C=CC=CC3C=4C(OC)=C(OC)C(=O)C(=C1N)C24,O=C1C(N=C(C(=O)N1O)CC=2C=CC=CC2)=C(O)C=3C=CC=CC3,O=C(C=1C=CC=CC1)C=2N=C(C(=O)N(O)C2O)CC=3C=CC=CC3,O=C(O)C1=NC(C=2OC(=CC2)COC)=C3NC=4C=CC=CC4C3=C1,O=C1C=2C=CC=CC2N=CN1CC(=O)C3=CC=C4OCCOC4=C3,O=C1N2C=3C(O)=CC=CC3CC2C(=O)N4C=5C(O)=CC=CC5CC14,O=C(OC)C=1C=CC=CC1NC(=O)C2=CNC=3C=CC=CC3C2=O,O=C1NC(=O)C2(C(=O)N1)CC=3C=CC=CC3OC2C=4C=CC=CC4,O=C1NC2=CC=3C=CC=CC3C=4C(OC)=C(OC)C(N)=C(C1=O)C24,O=C1C(=O)N(C=2C(OC)=C3C=CC(OC)=CC3=C4N=CC=C1C42)C,O=C1C(=O)N(C=2C(OC)=C3C=C(OC)C=CC3=C4N=CC=C1C42)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC(OC)=C(OC)C4C(=O)N3N,O=C(OC)C1=CC=C(C=C1)NC(=O)C2=CN=C3C=CC=CC3=C2O,O=C(O)C1OC2OC3C(O)C(O)C(OC3OC2C(O)C1O)C,[C-]#[N+]C=1C(O)=CC=CC1C=C(O)C(=O)NC=CC2=CC=C(O)C=C2,O=C1NC2(OC=3C=CC=CC3C2)C(=O)NC1=CC=4C=CC=CC4O,O=C1C=C(C(=O)NC2=CC=C(C=C2)C(=O)OC)C=3C=CC=CC3N1,O=C(OC)C1=NC(C=2OC(=CC2)CO)=C3NC=4C=CC=CC4C3=C1,O=C1C(=CC2=CC=C(Cl)C=C2Cl)C3CC(C1(C)C)C3(C)C,O=C(NC=CC1=CC=C(O)C=C1)C=2N=C3C(O)=CC=CC3=C(O)C2,O=C(OC)C1=CC=C(C=C1)NC(=O)C(=O)C2=CNC=3C=CC=CC32
924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924
1.0,0.9698555778524274,0.959365334616159,0.9455628581008072,0.9505331061382262,0.9332152259265761,0.9309924629477856,0.9381424382177435,0.940094705217145,0.9329889258256832,0.9343417803490252,0.9364705716109787,0.9350511040287355,0.9325508829848554,0.9322631952517977,0.928934217035554,0.9097729728116593,0.8741684120638259,0.8853829308164408,0.868819215582091,0.847860842634899,0.8406770221505155,0.8114432392345433,0.8057906115360048,0.7964067929987676
1.0,0.9759101978340696,0.9512132413149784,0.836493327894098,0.8245747931737928,0.8234147874810943,0.8201776584306155,0.8182344885289081,0.8126209576684631,0.7887320274655846,0.7873365918823948,0.7785789221144752,0.7733352551447565,0.7509994733574665,0.7013555495535679,0.6855491411221726,0.6537694590755244,0.6239984928215055,0.6229607761975752,0.6046439111809544,0.5992477122059797,0.5992477122059797,0.5979213367198385,0.5799909057214961,0.5781488548264595,0.5748691091053058,0.5581402545410107,0.5526848585936301,0.549847810066624,0.5211131285614728,0.5101785338296206,0.5048159106273782,0.3799592798658245,0.3317710368167059,0.312754699126984,0.2827497590129206,0.1150499331399132,0.1148478443650061,0.1025137035190536,0.0933515990257064,0.0839855550714903,0.0573187556269825,0.0521637430622,0.0521637430622,0.0512882033384433,0.0292659170151577,0.011661351465334,0.0045301859836096
InChI=1S/C16H24O6/c17-11(4-2-1-3-5-15(19)20)14-8-6-10-13(22-14)9-7-12(18)16(10)21/h11-12,14,17-18H,1-9H2,(H,19,20),InChI=1S/C16H24O6/c1-9(6-8-12(17)18)5-7-11-10(2)13(19)15(21-3)16(22-4)14(11)20/h5,10-11,14,20H,6-8H2,1-4H3,(H,17,18),InChI=1S/C16H24O6/c1-9(2)11-4-5-16(20,8-21-3)13-12(11)6-10(14(17)18)7-22-15(13)19/h6,9,11-13,20H,4-5,7-8H2,1-3H3,(H,17,18),InChI=1S/C16H24O6/c1-15-5-3-6-16(19-9-20-22-16)13(15)12-10(4-7-15)11(8-18-2)14(17)21-12/h10-13H,3-9H2,1-2H3,InChI=1S/C17H20N4O2/c1-3-7-13-18-14-15(19-17(23)20(2)16(14)22)21(13)11-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23),InChI=1S/C16H24O6/c1-6-9-8(17)5-14(3,19)16-11(10(9)21-13(6)18)15(4,20)7(2)12(16)22-16/h6-12,17,19-20H,5H2,1-4H3,InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7,9,11-12,14,18H,3-6,8,10H2,1-2H3,InChI=1S/C16H24O6/c1-11-6-7-13(17)8-9-16(20)22-12(2)10-14(18)4-3-5-15(19)21-11/h3,5,8-9,11-14,17-18H,4,6-7,10H2,1-2H3,InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3,InChI=1S/C16H24O6/c1-8(2)13-12(22-16(20)9(3)4)6-11(7-17)14(19)15(13)21-10(5)18/h6,8-9,12-13,15,17H,7H2,1-5H3,InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3,InChI=1S/C16H24O6/c1-10(8-17)4-5-12-14(2,22-12)16(19)13(20-3)11(18)6-7-15(16)9-21-15/h4,12-13,17,19H,5-9H2,1-3H3,InChI=1S/C16H24O6/c1-14(2,20)5-6-16(21)8-10-11(12(18)13(16)19)9(17)7-15(3,4)22-10/h5-6,12-13,18-21H,7-8H2,1-4H3,InChI=1S/C17H20N4O2/c22-17-12-23-15-10-20(11-16-18-6-7-19-16)9-14(15)21(17)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H,18,19),InChI=1S/C17H20N4O2/c1-23-12-4-5-14-13(10-12)15-16(19-14)17(22)21(11-18-15)9-8-20-6-2-3-7-20/h4-5,10-11,19H,2-3,6-9H2,1H3,InChI=1S/C16H24O6/c1-7-16(4,15(19)21-6)13(18)11-8-22-14(20-5)12(11)9(2)10(3)17/h8-9,12,14H,7H2,1-6H3,InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1,InChI=1S/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1,InChI=1S/C16H24O6/c1-4-6-7-15-13(20)8-11(18)12(19)9-16(22-15)14(5-2)21-10(3)17/h1,6-7,11-16,18-20H,5,8-9H2,2-3H3,InChI=1S/C16H24O6/c1-13(2,18)8-6-16-9(19-8)10-15(21-10)5-7(17)14(3,4)20-11(15)12(16)22-16/h7-12,17-18H,5-6H2,1-4H3,InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3,InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3,InChI=1S/C16H24O6/c1-8-4-5-11(10(3)9(8)2)7-21-16-15(20)14(19)13(18)12(6-17)22-16/h4-5,12-20H,6-7H2,1-3H3,InChI=1S/C17H20N4O2/c1-19-9-14-16(10-19)23-15-6-11(12-7-18-20(2)8-12)4-5-13(15)17(22)21(14)3/h4-8,14,16H,9-10H2,1-3H3,InChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3,InChI=1S/C16H24O6/c1-8(7-17)4-5-16-12-10(21-12)15(19)6-9(14(2,3)18)20-11(15)13(16)22-16/h4,9-13,17-19H,5-7H2,1-3H3,InChI=1S/C17H20N4O2/c1-23-9-8-21-7-5-13-10-14(2-3-16(13)21)17(22)19-6-4-15-11-18-12-20-15/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,18,20)(H,19,22),InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1,InChI=1S/C19H21NO3/c1-20-12-13-22-17(14-20)23-19(21)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1,InChI=1S/C17H20N4O2/c1-19-8-12(7-18-19)9-21-10-14-16(11-21)23-15-6-4-3-5-13(15)17(22)20(14)2/h3-8,14,16H,9-11H2,1-2H3,InChI=1S/C17H20N4O2/c1-19-8-7-18-16(19)11-21-9-13-15(10-21)23-14-6-4-3-5-12(14)17(22)20(13)2/h3-8,13,15H,9-11H2,1-2H3,InChI=1S/C17H20N4O2/c1-19-8-7-18-16(19)11-21-10-12-9-14(21)17(22)20(2)13-5-3-4-6-15(13)23-12/h3-8,12,14H,9-11H2,1-2H3,InChI=1S/C16H24O6/c1-10(17)21-13-9-16(5,20)14(22-11(2)18)8-12(13)6-7-15(3,4)19/h6-8,13-14,19-20H,9H2,1-5H3,InChI=1S/C17H20N4O2/c1-22-13-8-11-12(9-14(13)23-2)20-16-15(11)18-10-19-17(16)21-6-4-3-5-7-21/h8-10,20H,3-7H2,1-2H3,InChI=1S/C16H24O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-3,8-11H2,1H3,InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21),InChI=1S/C19H24N2S/c1-2-9-18(10-3-1)22-15-7-14-21-13-5-4-11-19(21)17-8-6-12-20-16-17/h1-3,6,8-10,12,16,19H,4-5,7,11,13-15H2,InChI=1S/C17H20N4O2/c1-23-9-8-21-11-15(14-4-2-3-5-16(14)21)17(22)19-7-6-13-10-18-12-20-13/h2-5,10-12H,6-9H2,1H3,(H,18,20)(H,19,22),InChI=1S/C17H20N4O2/c1-23-9-8-21-7-5-13-2-3-14(10-16(13)21)17(22)19-6-4-15-11-18-12-20-15/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,18,20)(H,19,22),InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2,InChI=1S/C17H20N4O2/c1-23-15-2-3-16-13(10-15)5-8-21(16)9-6-17(22)19-7-4-14-11-18-12-20-14/h2-3,5,8,10-12H,4,6-7,9H2,1H3,(H,18,20)(H,19,22),InChI=1S/C16H24O6/c1-10(21-2)15(19)16(20)13(18)8-7-11-5-4-6-14(22-3)12(11)9-17/h4-8,10,13,15-20H,9H2,1-3H3,InChI=1S/C17H20N4O2/c1-2-8-18-16(22)10-19-17(23)21-9-7-13-12-5-3-4-6-14(12)20-15(13)11-21/h2-6,20H,1,7-11H2,(H,18,22)(H,19,23),InChI=1S/C17H20N4O2/c22-16(19-11-5-6-11)9-18-17(23)21-8-7-13-12-3-1-2-4-14(12)20-15(13)10-21/h1-4,11,20H,5-10H2,(H,18,23)(H,19,22),InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3,InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2,InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2,InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
312.157288488,312.157288488,312.157288488,312.157288488,312.15862588,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.15728848799995,312.15862588,312.15862588,312.157288488,312.15941998409,312.15941998409,312.157288488,312.157288488,312.15728848799995,312.15728848799995,312.15728848799995,312.15862588,312.15728848799995,312.157288488,312.15862588,312.15941998409,312.15941998409,312.15862588,312.15862588,312.15862588,312.157288488,312.15862588,312.15728848799995,312.15862588,312.166019768,312.15862588,312.15862588,312.166019768,312.15862588,312.157288488,312.15862588,312.15862588,312.16264864,312.16264864,312.16264864,312.166019768
CNP0355357,CNP0248875,CNP0354809,CNP0078132,CNP0354650,CNP0355347,CNP0229674,CNP0288221,CNP0280866,CNP0160364,CNP0192155,CNP0253188,CNP0094410,CNP0416114,CNP0152364,CNP0353944,CNP0061565,CNP0057412,CNP0433716,CNP0086519,CNP0175608,CNP0330489,CNP0319768,CNP0016072,CNP0112460,CNP0086632,CNP0369573,CNP0420172,CNP0093737,CNP0381309,CNP0372654,CNP0014391,CNP0087290,CNP0370342,CNP0306622,CNP0312757,CNP0408652,CNP0341527,CNP0401219,CNP0371331,CNP0378147,CNP0394806,CNP0354294,CNP0394793,CNP0245045,CNP0123364,CNP0029284,CNP0340366
C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C17H20N4O2,C16H24O6,C19H22NO3+,C19H22NO3+,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C16H24O6,C16H24O6,C17H20N4O2,C19H22NO3+,C19H22NO3+,C17H20N4O2,C17H20N4O2,C17H20N4O2,C16H24O6,C17H20N4O2,C16H24O6,C17H20N4O2,C19H24N2S,C17H20N4O2,C17H20N4O2,C19H24N2S,C17H20N4O2,C16H24O6,C17H20N4O2,C17H20N4O2,C22H20N2,C22H20N2,C22H20N2,C19H24N2S
nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,Prenol lipids,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan
O=C(O)CCCCCC(O)C1OC2=C(C(=O)C(O)CC2)CC1,O=C(O)CCC(=CCC1C(O)C(OC)=C(OC)C(=O)C1C)C,O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC)CCC2C(C)C,O=C1OC2C(CCC3(C)CCCC4(OOCO4)C23)C1COC,O=C1NC2=C(N=C(N2CCC=3C=CC=CC3)CCC)C(=O)N1C,O=C1OC2C(C(O)CC(O)(C)C34OC4C(C)C(O)(C)C23)C1C,O=C1OC(C)CCC(=O)CCC(=O)OC(C)CCC(O)C=C1,O=C1OC(C)CCC(O)C=CC(=O)OC(C)CC(O)CC=C1,O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1,O=C(OC1C(=O)C(=CC(OC(=O)C(C)C)C1C(C)C)CO)C,O=C1C2=C(OC(C)(C)C1)C(O)C3(O)CC(OC3C2)C(O)(C)C,O=C1CCC2(OC2)C(O)(C1OC)C3(OC3CC=C(C)CO)C,O=C1C2=C(OC(C)(C)C1)CC(O)(C=CC(O)(C)C)C(O)C2O,O=C1N(CC=2C=CC=CC2)C3CN(CC4=NC=CN4)CC3OC1,O=C1C=2NC3=CC=C(OC)C=C3C2N=CN1CCN4CCCC4,O=C(OC)C(C(=O)C1=COC(OC)C1C(C(=O)C)C)(C)CC,O(C1=CC=C(C=C1)C[N+]2(C)CC3=CC=4OCOC4C=C3CC2)C,OC1=CC=C(C=C1)C2OC=3C(OC)=CC=C4C3C2[N+](C)(C)CC4,O=C(OC(CC)C1OC(C=CC#C)C(O)CC(O)C(O)C1)C,OC1CC23OC3C4OC(CC54OC5C2OC1(C)C)C(O)(C)C,OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O,OCC1OC(OC2=CC(=CC=C2C)C(C)C)C(O)C(O)C1O,OCC1OC(OCC2=CC=C(C(=C2C)C)C)C(O)C(O)C1O,O=C1C=2C=CC(=CC2OC3CN(C)CC3N1C)C=4C=NN(C4)C,OCC1OC(OCC(C2=CC=C(C=C2)C)C)C(O)C(O)C1O,OCC(=CCC12OC2C3OC(CC3(O)C4OC41)C(O)(C)C)C,O=C(NCCC=1N=CNC1)C=2C=CC3=C(C=CN3CCOC)C2,OC1=CC=C2C(=C1O)C=3C(OC)=CC=C4C3C(C2)[N+](C)(C)CC4,O=C(OC1OCC[NH+](C)C1)C(C=2C=CC=CC2)C=3C=CC=CC3,O=C1C=2C=CC=CC2OC3CN(CC=4C=NN(C4)C)CC3N1C,O=C1C=2C=CC=CC2OC3CN(CC4=NC=CN4C)CC3N1C,O=C1N(C=2C=CC=CC2OC3CN(CC4=NC=CN4C)C1C3)C,O=C(OC1C=C(C=CC(O)(C)C)C(OC(=O)C)CC1(O)C)C,N=1C=NC(=C2NC=3C=C(OC)C(OC)=CC3C12)N4CCCCC4,OCC1OC(OCCCC#CC#CCCC)C(O)C(O)C1O,N=C(N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(=N)N)C=C1,N=1C=CC=C(C1)C2N(CCCSC=3C=CC=CC3)CCCC2,O=C(NCCC=1N=CNC1)C2=CN(C=3C=CC=CC23)CCOC,O=C(NCCC=1N=CNC1)C=2C=CC=3C=CN(C3C2)CCOC,N1=CC=CC2=CC=CC(SCC3CCCN4CCCCC43)=C12,O=C(NCCC=1N=CNC1)CCN2C=CC=3C=C(OC)C=CC32,OCC=1C(OC)=CC=CC1C=CC(O)C(O)C(O)C(OC)C,O=C(NCC(=O)NCC=C)N1CC=2NC=3C=CC=CC3C2CC1,O=C(NCC(=O)NC1CC1)N2CC=3NC=4C=CC=CC4C3CC2,N=1C=2C=CC=CC2NC(C=3C=CC=CC3)(C)CC1C=4C=CC=CC4,NC=1C=C2NC(C=3C=CC=CC3)CC2=CC1C=CC=4C=CC=CC4,NC=1C=C(N)C(C=CC=2C=CC=CC2)=CC1C=CC=3C=CC=CC3,S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(CC)CC)C
1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313,1313
1.0,0.9851581776349977,0.9794583550341424,0.9144555269795503,0.9147809434609493,0.9118945852916949,0.9108031682992929,0.9083787179010727,0.9041984442034767,0.8952778025296684,0.8961668834521476,0.8937084419607957,0.8886841210709575,0.8759866310081096,0.8571662722554584,0.8389091155829052,0.849978081480731,0.8519330291920478,0.8133212280052324,0.8012037816304726,0.842154953191732,0.8444999472236729,0.799334308721601,0.804196508498021,0.7929703424452045,0.7893803488918136,0.7831563095591209,0.7973415547770611,0.7784798818911565,0.774819874569238,0.7681037581454937,0.7596288807147481,0.6916384580252314,0.6732269242701934,0.6515298119684395,0.6570190554205566,0.5604874771931022,0.5637989245316959,0.5585854279995422,0.544875007144284,0.5494059870763734,0.5692540758121692,0.5353277632363401,0.5351330504405216,0.534506687666398,0.5265009809608541,0.5094764114298851,0.49815823115492563
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368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.221226136,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.221226136,368.221226136,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.221226136,368.221226136,368.219888744,368.219888744,368.221226136,368.219888744,368.22202024009,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.2198887439999,368.219888744,368.219888744,368.221226136,368.219888744,368.219888744,368.219888744,368.221226136,368.22202024009,368.21909463991,368.221226136,368.219888744,368.219888744,368.221226136,368.221226136,368.221226136,368.221226136,368.221226136,368.221226136,368.221226136,368.219888744,368.219888744,368.219888744,368.221226136,368.221226136,368.219888744,368.219888744,368.219888744,368.221226136,368.219888744,368.219888744,368.219888744,368.221226136,368.219888744,368.219888744,368.219888744,368.219888744,368.221226136,368.22753463999993,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.219888744,368.225248896,368.225248896,368.219888744,368.225248896,368.225248896,368.225248896,368.225248896,368.225248896,368.225248896,368.221226136,368.219888744,368.221226136,368.221226136,368.22202024009,368.221226136,368.219888744,368.221226136,368.225248896,368.221226136,368.225248896,368.225248896,368.225248896,368.225248896
CNP0331343,CNP0418500,CNP0288157,CNP0001740,CNP0113086,CNP0327283,CNP0333416,CNP0321586,CNP0408291,CNP0178967,CNP0268366,CNP0338273,CNP0258971,CNP0086773,CNP0428397,CNP0319766,CNP0105745,CNP0213029,CNP0337244,CNP0137259,CNP0173302,CNP0297487,CNP0405880,CNP0319380,CNP0042111,CNP0215798,CNP0260308,CNP0278325,CNP0307133,CNP0151571,CNP0400175,CNP0405720,CNP0341866,CNP0044277,CNP0278281,CNP0272563,CNP0436453,CNP0162670,CNP0155687,CNP0406201,CNP0163292,CNP0082443,CNP0370492,CNP0073572,CNP0060591,CNP0405095,CNP0271470,CNP0222767,CNP0427269,CNP0081725,CNP0429467,CNP0281836,CNP0071414,CNP0325408,CNP0250623,CNP0139010,CNP0160287,CNP0082676,CNP0013941,CNP0066010,CNP0029437,CNP0020000,CNP0383994,CNP0358412,CNP0048459,CNP0003874,CNP0401136,CNP0402147,CNP0123495,CNP0312890,CNP0284002,CNP0219768,CNP0257571,CNP0269006,CNP0359694,CNP0204940,CNP0311285,CNP0273537,CNP0134533,CNP0413811,CNP0169071,CNP0151992,CNP0208983,CNP0304815,CNP0145236,CNP0160086,CNP0081805,CNP0386509,CNP0159900,CNP0045111,CNP0242420,CNP0171736,CNP0000009,CNP0172865,CNP0082164,CNP0421239,CNP0134541,CNP0118316,CNP0260953,CNP0273081,CNP0174693,CNP0170619,CNP0082162,CNP0421988,CNP0330730,CNP0298686,CNP0243139,CNP0123953,CNP0381460,CNP0010971,CNP0001659,CNP0258612,CNP0114289,CNP0335018,CNP0016672,CNP0368627,CNP0267247,CNP0173739,CNP0068058,CNP0302247,CNP0184392,CNP0341399,CNP0349554
C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C21H28N4O2,C20H32O6,C20H32O6,C21H28N4O2,C20H32O6,C23H30NO3+,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C23H30NO3+,C18H30N3O5-,C21H28N4O2,C20H32O6,C20H32O6,C21H28N4O2,C21H28N4O2,C21H28N4O2,C21H28N4O2,C21H28N4O2,C21H28N4O2,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C21H28N4O2,C20H30F2N2O2,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C20H32O6,C26H28N2,C26H28N2,C20H32O6,C26H28N2,C26H28N2,C26H28N2,C26H28N2,C26H28N2,C26H28N2,C21H28N4O2,C20H32O6,C21H28N4O2,C21H28N4O2,C23H30NO3+,C21H28N4O2,C20H32O6,C21H28N4O2,C26H28N2,C21H28N4O2,C26H28N2,C26H28N2,C26H28N2,C26H28N2
nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan
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1.0
InChI=1S/C19H18O6/c1-21-12-5-4-11-6-14-13-8-17(22-2)18(23-3)9-16(13)24-10-19(14,20)25-15(11)7-12/h4-9,20H,10H2,1-3H3
CCMSLIB00004720903
Isoflavonoids
COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2
1355
1.0
1.0,0.8508968496252363,0.8008705835882083,0.7900790440899947,0.7756212873298306,0.7490117700778818,0.7131214767117758,0.6968219525806555,0.6643908454206858,0.4392009464886035,0.2129032298965976
InChI=1S/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3/p+1,InChI=1S/C18H24N6O/c25-18(15-7-1-2-9-17(15)24-13-20-21-22-24)19-12-14-6-5-11-23-10-4-3-8-16(14)23/h1-2,7,9,13-14,16H,3-6,8,10-12H2,(H,19,25),InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24),InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3,InChI=1S/C18H24N6O/c25-18(14-6-8-16(9-7-14)24-13-20-21-22-24)19-12-15-4-3-11-23-10-2-1-5-17(15)23/h6-9,13,15,17H,1-5,10-12H2,(H,19,25),InChI=1S/C17H28N2O5/c1-17(2,3)16(21)18-9-15-14(20)6-5-12(23-15)7-11-8-13(10-22-4)24-19-11/h8,12,14-15,20H,5-7,9-10H2,1-4H3,(H,18,21),InChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3,InChI=1S/C17H28N2O5/c20-15(19-11-1-2-11)8-12-7-13-17(23-12)16(21)14(24-13)9-18-10-3-5-22-6-4-10/h10-14,16-18,21H,1-9H2,(H,19,20),InChI=1S/C17H28N2O5/c20-15(19-4-6-22-7-5-19)9-12-8-13-17(23-12)16(21)14(24-13)10-18-11-2-1-3-11/h11-14,16-18,21H,1-10H2,InChI=1S/C22H29OP/c1-17(2)21-15-14-18(3)16-22(21)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,InChI=1S/C24H24N2/c1-17-8-12-19(13-9-17)23-16-24(3,20-14-10-18(2)11-15-20)26-22-7-5-4-6-21(22)25-23/h4-15,26H,16H2,1-3H3
340.19793073209,340.20115938800006,340.199821996,340.199821996,340.20115938800006,340.199821996,340.201159388,340.199821996,340.199821996,340.195602178,340.193948768
CNP0061399,CNP0257007,CNP0383397,CNP0363276,CNP0394917,CNP0059323,CNP0013447,CNP0005781,CNP0007940,CNP0348522,CNP0100013
C15H26N5O4+,C18H24N6O,C17H28N2O5,C17H28N2O5,C18H24N6O,C17H28N2O5,C18H24N6O,C17H28N2O5,C17H28N2O5,C22H29OP,C24H24N2
nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan
O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1CC[NH+](CC)CC)C,O=C(NCC1CCCN2CCCCC21)C=3C=CC=CC3N4N=NN=C4,O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC,O=C(OCC)CC12C(=O)C(CC(=O)OCC)(CN(C)C1)CN(C)C2,O=C(NCC1CCCN2CCCCC21)C3=CC=C(C=C3)N4N=NN=C4,O=C(NCC1OC(CC2=NOC(=C2)COC)CCC1O)C(C)(C)C,O=C(N(C)C)C1CN2CCC1CC2CN3N=NC(=C3)C=4N=CC=CC4,O=C(NC1CC1)CC2OC3C(OC(CNC4CCOCC4)C3O)C2,O=C(N1CCOCC1)CC2OC3C(OC(CNC4CCC4)C3O)C2,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C3CC(C)CCC3C(C)C,N=1C=2C=CC=CC2NC(C3=CC=C(C=C3)C)(C)CC1C=4C=CC(=CC4)C
1436,1436,1436,1436,1436,1436,1436,1436,1436,1436,1436
1.0,0.9280189442855316,0.8949933672622489,0.8956826184457286,0.8873979840272517,0.8780555812822127,0.8553511895592018,0.8441260372517063,0.8341215056895169,0.7070261521035005,0.6054187537061487
1.0,0.9503745930452328,0.9473386379028031,0.9450505528317208,0.9350770919605794,0.935073524498631,0.9287784326828596,0.9252051270174858,0.9243896436639883,0.9241311668279572,0.9240281584225664,0.9215977326044036,0.9204470572245678,0.9191762157437408,0.9147339100154332,0.9146570327337896,0.9053411797339168,0.8993358887582085,0.894065783798128,0.8933196125749812,0.890604884844194,0.8894183678569565,0.8882872747554952,0.887259857028039,0.8862495589342382,0.8853482789598405,0.8839687772750514,0.882419266934072,0.8820110526850997,0.8806162825279702,0.8790504223792316,0.8768737270767683,0.876637329483306,0.8735398995867939,0.8718797373795555,0.8713967303306909,0.8710608583897964,0.8708724946497608,0.8700084948111676,0.8699539086739122,0.869532844412185,0.8678413672270499,0.867078401574971,0.8645763197275916,0.8640929216861769,0.863937395247155,0.8634098278610045,0.8626495465910503,0.8623888035711755,0.8620435316996559,0.8619666268623518,0.8602900593240692,0.8593561625816641,0.8579543253130766,0.85776288462974,0.8572781601748134,0.8572781601748134,0.8572603439987889,0.8566090536350676,0.8552253549356124,0.8540628113824653,0.8530007583399912,0.8528951945839327,0.8503771516706987,0.850285443800163,0.8483121358879331,0.8481787620573982,0.8477966063000558,0.8464296693083068,0.8446465274328175,0.8439643748989135,0.8406971225894457,0.8405939172774267,0.8398958580423261,0.8397676131789679,0.838796747455103,0.838796747455103,0.8387961998417596,0.8331983618610903,0.8327251326602969,0.8291480617624831,0.8266386543633565,0.8256610126346856,0.8237812408773657,0.8233707033174505,0.8215779137100566,0.81638085166189,0.8156507284172531,0.8094137010346406,0.8029957028080087,0.798589004666773,0.7985265130185317,0.7301767642117155,0.7290957930778731,0.7272473151905892,0.7237141554400581,0.7106794993311644,0.7102245993347428,0.7086283333415336,0.7003832383745752,0.695385252863886,0.6947987188898807,0.6885909488828579,0.6771867352460788,0.6667443335850614,0.6656304572128929,0.6627457403516446,0.6601802211617036,0.6573439952440762,0.6526220553557106,0.6433776078059943,0.63325695149699,0.6324981270089992,0.6319985487045292,0.6317841008176647,0.6165309826400033,0.6161313182076984,0.6119006060586285,0.607817021759712,0.5963651375134656,0.5588385154215423,0.5561453050405596,0.5018849836016956,0.4859438536217801,0.4729051869564608,0.4714004912740696,0.4141990545799536,0.4117589415819577,0.4092836340058188,0.4092836340058188,0.4092836340058188,0.4092273991967657,0.3913187928726307,0.3300582522671944,0.3300582522671944,0.3243486548440715,0.296816657994422,0.2862619181209898,0.2842224812328488,0.273939318523649,0.2707331383643242
InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3,InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24),InChI=1S/C20H30O6/c1-19-9-4-10-20(2,18(23)24)15(19)8-7-14(21)13(19)6-5-12-11-16(25-3)26-17(12)22/h12-13,15-16H,4-11H2,1-3H3,(H,23,24),InChI=1S/C20H30O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h11-13,22,24-26H,4-10H2,1-3H3,InChI=1S/C20H30O6/c1-6-17-14(4)8-12(2)7-13(3)9-16(22)10-20(25,11-21)18(23)15(5)19(24)26-17/h8,13,15,17,21,25H,2,6-7,9-11H2,1,3-5H3,InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25),InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24),InChI=1S/C20H30O6/c1-10-11-5-8-20(26)18(3)7-4-6-17(2,16(24)25)13(18)12(21)15(23)19(20,9-11)14(10)22/h10-13,15,21,23,26H,4-9H2,1-3H3,(H,24,25),InChI=1S/C20H30O6/c1-17(2,25)20(26)9-6-11-14(15(20)22)12(21)10-13-18(11,3)7-5-8-19(13,4)16(23)24/h13,15,22,25-26H,5-10H2,1-4H3,(H,23,24),InChI=1S/C20H30O6/c1-17(2,25)20(26)10-11-12(8-15(20)22)18(3)6-5-7-19(4,16(23)24)14(18)9-13(11)21/h10,12,14-15,22,25-26H,5-9H2,1-4H3,(H,23,24),InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26),InChI=1S/C20H30O6/c1-12-6-4-8-13(2)17(23)18-15(14(3)19(24)26-18)10-16(22)20(25,11-21)9-5-7-12/h7-8,15-18,21-23,25H,3-6,9-11H2,1-2H3,InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26),InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3,InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(3,26-14)17(22)16-15(13(21)10-11)20(4,24)18(23)25-16/h6,12,14-17,22,24H,5,7-10H2,1-4H3,InChI=1S/C20H30O6/c1-5-11(2)19(23)25-15-9-14(10-21)8-6-7-12(3)17(22)18-16(15)13(4)20(24)26-18/h7,11,14-18,21-22H,4-6,8-10H2,1-3H3,InChI=1S/C20H30O6/c1-12(17(22)23)7-9-26-16-6-8-19(4)11-14(21)13(18(2,3)24)10-15(19)20(16,5)25/h7,10,15-16,24-25H,6,8-9,11H2,1-5H3,(H,22,23),InChI=1S/C20H30O6/c1-12-4-5-14-18(2,8-7-15(22)19(14,3)11-21)13(12)6-9-20(25)16(23)10-26-17(20)24/h6,9,13-16,21-23,25H,1,4-5,7-8,10-11H2,2-3H3,InChI=1S/C20H30O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h11-12,14,16-17,24H,4,6-10H2,1-3,5H3,InChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3,InChI=1S/C20H30O6/c1-5-12(2)11-24-16-9-19(4)6-7-20(23,26-19)14(10-21)8-15-17(16)13(3)18(22)25-15/h8,12,15-17,21,23H,3,5-7,9-11H2,1-2,4H3,InChI=1S/C20H30O6/c1-10(2)9-13(21)24-18-17-14(12(4)19(23)25-17)15(22)16-11(3)7-6-8-20(18,5)26-16/h10-11,14-18,22H,4,6-9H2,1-3,5H3,InChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25),InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-17,21,23H,2,5,7-8,10-11H2,1,3-4H3,InChI=1S/C20H30O6/c1-12-5-4-6-15(11-22)9-17-19(14(3)20(24)26-17)16(7-12)25-18(23)8-13(2)10-21/h5,9,13-14,16-17,19,21-22H,4,6-8,10-11H2,1-3H3,InChI=1S/C20H30O6/c1-12-5-6-16-20(4,25-16)10-7-14-11-17(24-18(21)13(14)2)19(3,22)9-8-15(12)26-23/h14-17,22-23H,1-2,5-11H2,3-4H3,InChI=1S/C20H30O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h9,11,14-17,21,24H,4,6-8,10H2,1-3,5H3,InChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3,InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4,22)15-11-14-13(2)18(21)25-17(14)16(12)24-15/h6,9,12,14-17,22-23H,2,5,7-8,10-11H2,1,3-4H3,InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3,InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)15(22)6-8-18(2,24)14(21)7-10-20(4)16(11-13)25-20/h13-14,16,21,24H,1,5-11H2,2-4H3,InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3,InChI=1S/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3,InChI=1S/C20H30O6/c1-11(2)10-24-15-8-19(5)16(23-6)9-20(22,26-19)12(3)7-14-17(15)13(4)18(21)25-14/h7,11,14-17,22H,4,8-10H2,1-3,5-6H3,InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,15-16,21,24H,4-11H2,1-3H3,InChI=1S/C20H30O6/c1-10(2)18-16(25-19(23)12(4)13(5)21)8-11(3)15(22)7-6-14-9-17(18)26-20(14)24/h6,10-13,16-18,21H,7-9H2,1-5H3,InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3,InChI=1S/C2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CNP0155554,CNP0350213,CNP0104008,CNP0113330,CNP0435541,CNP0275079,CNP0258453,CNP0113490,CNP0122904,CNP0138652,CNP0253891,CNP0231255,CNP0184495,CNP0223027,CNP0264573,CNP0147756,CNP0217824,CNP0211287,CNP0144277,CNP0432544,CNP0196658,CNP0006156,CNP0159160,CNP0436048,CNP0160815,CNP0433623,CNP0379263,CNP0228064,CNP0258071,CNP0318655,CNP0267032,CNP0266269,CNP0326915,CNP0238312,CNP0166822,CNP0228658,CNP0290922,CNP0246889,CNP0274110,CNP0242532,CNP0296478,CNP0298008,CNP0429822,CNP0266200,CNP0389889,CNP0115027,CNP0209637,CNP0306804,CNP0013883,CNP0144350,CNP0296140,CNP0079260,CNP0248327,CNP0271414,CNP0250874,CNP0233305,CNP0271012,CNP0192548,CNP0315660,CNP0398639,CNP0061354,CNP0186723,CNP0102654,CNP0431107,CNP0310647,CNP0135540,CNP0239744,CNP0074946,CNP0134271,CNP0321619,CNP0150173,CNP0140749,CNP0243308,CNP0255074,CNP0225679,CNP0086589,CNP0086590,CNP0206287,CNP0138086,CNP0225860,CNP0149088,CNP0260933,CNP0193827,CNP0424028,CNP0161122,CNP0214150,CNP0342065,CNP0329512,CNP0147122,CNP0272928,CNP0111838,CNP0241651,CNP0248933,CNP0195864,CNP0220986,CNP0016505,CNP0099893,CNP0430115,CNP0426762,CNP0071415,CNP0272696,CNP0324532,CNP0281409,CNP0257375,CNP0419005,CNP0127085,CNP0316060,CNP0241633,CNP0098431,CNP0303143,CNP0012490,CNP0144530,CNP0240085,CNP0007099,CNP0358415,CNP0148094,CNP0176746,CNP0175783,CNP0118669,CNP0358962,CNP0011368,CNP0191975,CNP0101009,CNP0025920,CNP0129924,CNP0207428,CNP0419576,CNP0257596,CNP0080603,CNP0269793,CNP0324917,CNP0155377,CNP0134529,CNP0230002,CNP0247087,CNP0362340,CNP0289793,CNP0235714,CNP0305166,CNP0214788,CNP0005662
C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C18H30N4O2S,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C18H30N4O2S,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C14H30N4O7,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C21H26N4O2,C19H36Cl2O2,C21H26N4O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,Heteroaromatic compounds,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan
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1.0,0.9787717705589656,0.9706272937892482,0.9745721714565047,0.9710278334875222,0.9700020867415746,0.9668412780134855,0.9667109848724326,0.9673337510018408,0.9655658040220901,0.9645902858802423,0.9699311730435781,0.9615828641095944,0.9650311173102141,0.9626759139350676,0.9652416224407575,0.9580867448017485,0.9512844892524451,0.9506595848366812,0.9501850137380358,0.9519734953450558,0.9481257667592176,0.9419904923447115,0.948008808087415,0.9470462646825362,0.9468606033795977,0.9481099073686081,0.944984273385679,0.9449065690885226,0.9442864792508605,0.9434960272449031,0.9437470344964488,0.9422844166283142,0.9433347439805859,0.9380620822248541,0.9417729076888367,0.942489566458295,0.9401498440527873,0.9416570461282537,0.9365542027354924,0.9404482487106549,0.9409949413498099,0.9395048853612614,0.9404689610368947,0.935456546947636,0.9386145579076003,0.9386843637972596,0.9340876776677802,0.9310618517764047,0.9404563756194116,0.9372066524814868,0.9345837616722681,0.9372129136303755,0.9359641554521402,0.9349700850875393,0.9353967128543491,0.9353967128543491,0.9348289121486056,0.9287775177866929,0.9340923182950445,0.9354977539855593,0.9276106827144932,0.9305776343383978,0.9305900126547003,0.9266930940453268,0.9270502741837516,0.9258253341492663,0.9253588830592884,0.9222814316132145,0.9317157058892109,0.9162512873636206,0.9272197820753814,0.9318405362642863,0.9496421029977042,0.9293398268433427,0.9214233241070817,0.9211929002401084,0.9309541120005582,0.9260708077886413,0.9228070992765174,0.9240736728598953,0.924959430586436,0.9130203419961324,0.9174386066858722,0.9164604375677228,0.9088653307398299,0.9139815861616286,0.9174183645586763,0.9069177020780913,0.9094919800464244,0.9028092547053749,0.9017453876912386,0.8702102993241505,0.8669774507181957,0.8627975118254128,0.8793027383344704,0.9011778071958004,0.8575758734989414,0.8573188074987964,0.8511404424231604,0.8542566101463971,0.8504996569667198,0.8466173592888773,0.8426617626585735,0.8361382245488352,0.836491842093092,0.8277543486845886,0.8327441287425373,0.8343263628238742,0.8446767282844299,0.8278545988167896,0.8242834432306799,0.823909279624809,0.8130343884244714,0.8226783599714008,0.8161761245249868,0.8163367331766122,0.8134050557663927,0.8122370932882165,0.8489553436270382,0.7770387129893722,0.7747746654171657,0.7560663158332147,0.7417529095535332,0.743862321217386,0.7431203810570828,0.7262842332622166,0.7184574906315595,0.7286047041054262,0.7283702341051397,0.7286047041054262,0.7287280543736356,0.6912612529016781,0.6682168162141351,0.6648403075622363,0.66195390436811,0.6573197767465001,0.655775319201662,0.6510894582824144,0.6315575756331056,0.6507474710133472
1.0,0.9772515070659298,0.970004779881646,0.9266323324566622,0.8524520583955828,0.8502250879933965,0.8101701410501198,0.8060635999647771,0.6824705612317227,0.3719428948072722,0.3476724970681292,0.324129282126577
InChI=1S/C22H42O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h17-20H,6-16H2,1-5H3,(H,23,24),InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25),InChI=1S/C22H42O4/c1-7-11-12-17(5)13-18(8-2)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h17-20H,7-16H2,1-6H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25-3)26-20(2)23/h21H,4-19H2,1-3H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h14-15,20-21,23H,4-13,16-19H2,1-3H3,InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3,InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3,InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-21(23)26-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(24)25/h2-20H2,1H3,(H,24,25),InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26),InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3
370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.30830982399993,370.30830982399993,370.30830982399993
CNP0175441,CNP0368273,CNP0200441,CNP0127477,CNP0225009,CNP0339158,CNP0343302,CNP0163215,CNP0341571,CNP0381051,CNP0104073,CNP0158561
C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CC1OOC(CC)(CC(CC)CC(CC)CCCC)CC1CC,O=C(O)CC(OC(=O)C)CCCCCCCCCCCCCCCCC,O=C(OC)CC1OOC(CC)(CC(CC)CC(C)CCCC)CC1CC,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCC)C,OC(COCC1OC(OC1)(C)C)CC=CCCCCCCCCCCC,O=C(OCC(O)CO)CCCCCCCC=C(C)CCCCCCCC,O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC,O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC,O=C(OCCCCCC(C)C)CCCCC(=O)OCCCCCC(C)C,O=C(O)CCCCCCCCCCCCCCCCCCCOC(=O)C,O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O,O=C(OC)CCCCCCCCCCCCCCCCCCC(=O)OC
1631,1631,1631,1631,1631,1631,1631,1631,1631,1631,1631,1631
0.7724840748790786,1.0,0.7869241106110978,0.9643678166965792,0.6684878139204102,0.8721654409618691,0.9928405398730417,0.9420916678225875,0.9250375803280726,0.8775787791368749,0.624083842350958,0.7198488252012836
1.0,0.9547626512432744,0.944962776889573,0.8562547634767049,0.8158688091078057,0.8015810654262634,0.7946527613632183,0.7810306727732937,0.7672378907914175,0.7186186485529692,0.7135442917034371,0.7096522886014046,0.674535410731807,0.6594409054350538,0.6375127431040963,0.6373620422087674,0.6346627364915016,0.6344712743824809,0.6330335591624967,0.6177713874968065,0.6042484024882723,0.6025678891831607,0.5902594703309343,0.5785885448006481,0.5785885448006481,0.5204493829052396,0.5148910452285848,0.4930730581011043,0.492604349478512,0.3629272758208066,0.3605286069550601,0.3547166489609264
InChI=1S/C20H34O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,14-17,20-21H,6-12H2,1-4H3,(H,22,23),InChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3,InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3,InChI=1S/C21H30N4O3/c1-14(2)19(20(22)27)25-11-9-16-13-24(10-8-15(16)12-18(25)26)21(28)23-17-6-4-3-5-7-17/h3-7,14-16,19H,8-13H2,1-2H3,(H2,22,27)(H,23,28),InChI=1S/C23H31NO4/c1-14-7-6-10-22(2)11-18-19(20-23(14,22)28-20)16(21(25)27-18)13-24-12-15-8-4-5-9-17(15)26-3/h4-5,8-9,14,16,18-20,24H,6-7,10-13H2,1-3H3/p+1,InChI=1S/C23H31NO4/c1-14-5-4-10-22(2)11-18-19(20-23(14,22)28-20)17(21(25)27-18)13-24-12-15-6-8-16(26-3)9-7-15/h6-9,14,17-20,24H,4-5,10-13H2,1-3H3/p+1,InChI=1S/C23H32NO4/c1-22(2)10-7-11-23(3,28-22)12-8-17-19-16(9-13-24(17,4)5)14-18-20(21(19)25-6)27-15-26-18/h14,17H,7,9-11,13,15H2,1-6H3/q+1,InChI=1S/C20H34O7/c1-11-7-14(22)9-19(3,4)20(11,26)6-5-12(2)27-15-8-13(10-21)16(23)18(25)17(15)24/h7,12-13,15-18,21,23-26H,5-6,8-10H2,1-4H3,InChI=1S/C21H30N4O3/c1-24(2)8-9-25(3)19-20(26)18(17-13-27-21(19)28-17)23-12-14-10-15-6-4-5-7-16(15)22-11-14/h4-7,10-11,17-21,23,26H,8-9,12-13H2,1-3H3,InChI=1S/C21H30N4O3/c1-16(26)22-9-7-18(8-10-22)23-11-12-25-19(14-23)15-24(21(25)27)13-17-3-5-20(28-2)6-4-17/h3-6,18-19H,7-15H2,1-2H3,InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/p-1,InChI=1S/C21H30N4O3/c1-4-16-15-25(21(27)23-18-7-5-8-19(14-18)28-3)12-9-17(16)13-20(26)24(2)11-6-10-22/h5,7-8,14,16-17H,4,6,9,11-13,15H2,1-3H3,(H,23,27),InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24),InChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23),InChI=1S/C21H30N4O3/c1-26-12-13-27-19-10-9-17(14-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3,InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-14-21(15-24)13-23(10-17-5-3-2-4-6-17)11-18-9-19(27)12-25(18)21/h2-6,18-19,27H,7-15H2,1H3,(H,22,26),InChI=1S/C21H30N4O3/c1-20(2,3)18(26)24-14-21(15-24)13-23(11-17-12-28-10-9-25(17)21)19(27)22-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27),InChI=1S/C21H30N4O3/c1-26-12-13-27-19-14-17(9-10-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3,InChI=1S/C21H30N4O3/c1-26-13-14-27-20-17(9-5-11-22-20)19-23-21(28-24-19)18-10-6-12-25(18)15-16-7-3-2-4-8-16/h5,9,11,16,18H,2-4,6-8,10,12-15H2,1H3,InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-11-18-9-19(27)12-25(18)21(15-24)13-23(14-21)10-17-5-3-2-4-6-17/h2-6,18-19,27H,7-15H2,1H3,(H,22,26),InChI=1S/C21H30N4O3/c26-20(23-6-9-27-10-7-23)24-16-21(17-24)15-22(12-18-4-2-1-3-5-18)13-19-14-28-11-8-25(19)21/h1-5,19H,6-17H2,InChI=1S/C21H30N4O3/c26-20(22-17-4-2-1-3-5-17)23-12-19-13-28-11-8-25(19)21(14-23)15-24(16-21)18-6-9-27-10-7-18/h1-5,18-19H,6-16H2,(H,22,26),InChI=1S/C20H34O7/c1-10-6-11(2)15(20(4,5)8-10)13(22)7-12(3)26-19-18(25)17(24)16(23)14(9-21)27-19/h6,12-19,21-25H,1,7-9H2,2-5H3,InChI=1S/C26H30N2O/c1-9-24(7)14-13-18-23(5,6)16-11-10-12-17-19(16)20-21(28-17)22(3,4)15(2)26(24,27-8)25(18,20)29/h9-12,18,28-29H,1-2,13-14H2,3-7H3,InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3,InChI=1S/C21H30N4O3/c1-2-15-14-25(21(28)18-4-3-8-23-13-18)11-7-17(15)12-19(26)24-9-5-16(6-10-24)20(22)27/h3-4,8,13,15-17H,2,5-7,9-12,14H2,1H3,(H2,22,27),InChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26),InChI=1S/C21H30N4O3/c1-3-16-13-25(21(28)18-5-4-8-22-12-18)9-6-17(16)11-20(27)24-10-7-19(14-24)23-15(2)26/h4-5,8,12,16-17,19H,3,6-7,9-11,13-14H2,1-2H3,(H,23,26),InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3,InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3,InChI=1S/C20H34O7/c1-16(2)15(23)13(22)14-18(4,25)10-6-5-9-12(10)19(26,8-17(9,3)24)7-11(21)20(14,16)27/h9-15,21-27H,5-8H2,1-4H3,InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3
386.230453428,386.230453428,386.230453428,386.23179082,386.23258492409,386.23258492409,386.23258492409,386.230453428,386.23179082000007,386.23179082,386.23368208391,386.23179082,386.2304534279999,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.2304534279999,386.23581358,386.23581358,386.23179082,386.23179082,386.23179082,386.230453428,386.2304534279999,386.230453428,386.230453428
CNP0083131,CNP0129342,CNP0070143,CNP0049447,CNP0116892,CNP0046074,CNP0369381,CNP0218975,CNP0124644,CNP0331622,CNP0219739,CNP0078642,CNP0041127,CNP0365261,CNP0015842,CNP0016882,CNP0005626,CNP0016044,CNP0015685,CNP0016743,CNP0012906,CNP0005860,CNP0136232,CNP0215498,CNP0352737,CNP0029353,CNP0106085,CNP0034401,CNP0134470,CNP0150182,CNP0185589,CNP0375488
C20H34O7,C20H34O7,C20H34O7,C21H30N4O3,C23H32NO4+,C23H32NO4+,C23H32NO4+,C20H34O7,C21H30N4O3,C21H30N4O3,C23H32NO4-,C21H30N4O3,C20H34O7,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C20H34O7,C26H30N2O,C26H30N2O,C21H30N4O3,C21H30N4O3,C21H30N4O3,C20H34O7,C20H34O7,C20H34O7,C20H34O7
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC1CC(O)C(OC(C)CCCCCCC(=O)O)OC1C)C(=CC)C,O=C1OCCC1C(O)CC2C(O)(CO)C(O)CC3C(C)(C)C(O)CCC23C,O=C1OC(C)C(C)C(O)C(C(=O)C2(OC2)CC(C)C(O)C(C)C(O)C1C)C,O=C(N)C(N1C(=O)CC2CCN(C(=O)NC=3C=CC=CC3)CC2CC1)C(C)C,O=C1OC2CC3(C)CCCC(C)C43OC4C2C1C[NH2+]CC=5C=CC=CC5OC,O=C1OC2CC3(C)CCCC(C)C43OC4C2C1C[NH2+]CC5=CC=C(OC)C=C5,C(#CC1(OC(C)(C)CCC1)C)C2C3=C(OC)C=4OCOC4C=C3CC[N+]2(C)C,O=C1C=C(C)C(O)(CCC(OC2CC(CO)C(O)C(O)C2O)C)C(C)(C)C1,OC1C(NCC2=CN=C3C=CC=CC3=C2)C4OC(OC4)C1N(C)CCN(C)C,O=C1N(CC2=CC=C(OC)C=C2)CC3N1CCN(C3)C4CCN(C(=O)C)CC4,O=C([O-])CON=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1,N#CCCN(C(=O)CC1CCN(C(=O)NC=2C=CC=C(OC)C2)CC1CC)C,O=C(O)CCCC(O)C=CC=CCCC(O)CC=CCCCCC(O)(O)O,O=C(C1=CC(=NN1)C=2OC=CC2)N(CCOC)CC3CCCN4CCCCC43,N=1OC(=NC1C=2C=NC(OCCOC)=CC2)C3N(CCC3)CC4CCCCC4,O=C(NCCC(=O)N1CC2(N3CC(O)CC3CN(CC=4C=CC=CC4)C2)C1)C,O=C(NC=1C=CC=CC1)N2CC3N(CCOC3)C4(C2)CN(C(=O)C(C)(C)C)C4,N=1OC(=NC1C=2C=CN=C(OCCOC)C2)C3N(CCC3)CC4CCCCC4,N=1OC(=NC1C=2C=CC=NC2OCCOC)C3N(CCC3)CC4CCCCC4,O=C(NCCC(=O)N1CC2N(CC(O)C2)C3(C1)CN(CC=4C=CC=CC4)C3)C,O=C(N1CCOCC1)N2CC3(N4CCOCC4CN(CC=5C=CC=CC5)C3)C2,O=C(NC=1C=CC=CC1)N2CC3N(CCOC3)C4(C2)CN(C4)C5CCOCC5,OCC1OC(OC(C)CC(O)C2C(=CC(=C)CC2(C)C)C)C(O)C(O)C1O,[C-]#[N+]C12C(=C)C(C=3NC4=CC=CC5=C4C3C2(O)C(CCC1(C=C)C)C5(C)C)(C)C,[C-]#[N+]C12C=CC(C=3NC4=CC=CC5=C4C3C2(O)C(CCC1(C=C)C)C5(C)C)(C)C,O=C(N)C1CCN(C(=O)CC2CCN(C(=O)C=3C=NC=CC3)CC2CC)CC1,O=C1N=C(C=C2C=3C=C(OC)C(OC)=CC3CCN12)NCCCN(CC)CC,O=C(C=1C=NC=CC1)N2CCC(CC(=O)N3CCC(NC(=O)C)C3)C(C2)CC,O=C(OC)CCC(O)(C(=O)OC)C(C(=O)OC)CCCCCCCCC=C,OC1CC2C(O)(C)C3CCC4C(O)C3(CC4(O)C)C(O)C(O)C2(O)C1(C)C,OC1C(O)C(C)(C)C2(O)C(O)CC3(O)CC(O)(C)C4CCC(C43)C(O)(C)C12,OC1C(O)C(C)(C)C2(O)C(O)CC34CC(O)(C)C(CCC3C(O)(C)C12)C4O
1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646,1646
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CNP0031887,CNP0120606,CNP0305980,CNP0169625,CNP0384946,CNP0114424,CNP0206144,CNP0435719,CNP0079567,CNP0207934,CNP0133096,CNP0134631,CNP0111476,CNP0282117,CNP0321207,CNP0280579,CNP0388221,CNP0120217,CNP0081765,CNP0260881,CNP0436591,CNP0185773,CNP0320366,CNP0261058,CNP0258073,CNP0180287,CNP0228016,CNP0352527,CNP0167394,CNP0256821,CNP0197432,CNP0285590,CNP0297609,CNP0431996,CNP0186754,CNP0018197,CNP0221226,CNP0223568,CNP0195817,CNP0249812,CNP0221369,CNP0164116,CNP0088377,CNP0078096,CNP0081767,CNP0168601,CNP0113066,CNP0195329,CNP0132626,CNP0143997,CNP0076099,CNP0186197,CNP0327805,CNP0239604,CNP0082483,CNP0232337,CNP0346244,CNP0328277,CNP0330520,CNP0116638,CNP0085301
C22H44N2O4,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2,C27H44O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Phenols,Steroids and steroid derivatives,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
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1.0,0.3945036431583458
InChI=1S/C32H48O/c1-23(2)25-10-16-28(4)27(21-25)24(3)9-17-31(28)18-11-26(22-31)32(33)29(12-5-6-13-29)19-20-30(32)14-7-8-15-30/h9,17,25-26,33H,1,5-8,10-16,18-22H2,2-4H3,InChI=1S/C27H48N2O3/c1-17(25(32)28-19-10-8-7-9-11-19)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)29-22(30)16-26(3,4)5/h17-21,23-24,31H,7-16H2,1-6H3,(H,28,32)(H,29,30)
448.370516156,448.366493396
CNP0088440,CNP0308109
C32H48O,C27H48N2O3
nan,nan
OC1(C2CCC3(C=CC(=C4CC(C(=C)C)CCC43C)C)C2)C5(CCCC5)CCC61CCCC6,O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCCC3)C)C(O)C2C1C)CC(C)(C)C
1954,1954
1.0,0.6454692506776651
1.0,0.8876583707726553,0.8759276898100568,0.851192001868528,0.8178263491392639,0.8176622417067363,0.8093108001247494,0.7972773911788402,0.7879380197803277,0.7823764214875311,0.7823466921364436,0.7823445642933795,0.7798594089138388,0.7641528831850336,0.7597557250110194,0.7488138475407369,0.7441161155508323,0.7351622019509423,0.7300910813045658,0.7272378790164389,0.7027540263064662,0.6914570279298458,0.6886916276703062,0.6702866619862161,0.6535225837974479,0.6421667757318039,0.6415526215281488,0.6069876340238742,0.5931940846134977,0.5727709254307142,0.5705888813372865,0.5057782600453273,0.3522505035168243,0.2939690969655487,0.1991044196659504,0.185007202916074,0.0925413304598023,0.0872827823943097
InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h13-14,24H,2-12H2,1H3,(H,19,20)(H,22,23),InChI=1S/C19H26N4O3/c1-12(2)20-19(26)23-8-7-13(10-18(24)25)14(11-23)9-17-21-15-5-3-4-6-16(15)22-17/h3-6,12-14H,7-11H2,1-2H3,(H,20,26)(H,21,22)(H,24,25),InChI=1S/C18H30O7/c1-9(2)7-13(21)25-17-14(10(3)4)18(24-11(5)20)16(23-6)12(8-19)15(17)22/h9-10,12,14,16-19H,7-8H2,1-6H3,InChI=1S/C18H30O7/c1-12-10-17(20,23-14(12)3)7-6-8-18(22-5)11-13(2)15(24-25-18)9-16(19)21-4/h10,13-15,20H,6-9,11H2,1-5H3,InChI=1S/C19H26N4O3/c1-12(2)7-18(24)23-6-4-13(9-19(25)26)14(11-23)8-17-21-15-3-5-20-10-16(15)22-17/h3,5,10,12-14H,4,6-9,11H2,1-2H3,(H,21,22)(H,25,26),InChI=1S/C19H26N4O3/c1-19(2,3)18(26)23-7-5-12(9-17(24)25)13(11-23)8-16-21-14-4-6-20-10-15(14)22-16/h4,6,10,12-13H,5,7-9,11H2,1-3H3,(H,21,22)(H,24,25),InChI=1S/C19H26N4O3/c1-13(2)8-21-11-19(12-21)18(26)22(9-14-4-3-5-20-7-14)17(25)16-6-15(24)10-23(16)19/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3,InChI=1S/C19H26N4O3/c24-19(25)10-13-2-6-23(15-3-7-26-8-4-15)12-14(13)9-18-21-16-1-5-20-11-17(16)22-18/h1,5,11,13-15H,2-4,6-10,12H2,(H,21,22)(H,24,25),InChI=1S/C19H26N4O3/c1-22-7-5-14(6-8-22)20-10-15-11-26-12-18-21-16-9-13(19(24)25-2)3-4-17(16)23(15)18/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-6-4-5-7-20-14/h4-7,15-16,24H,2-3,8-13H2,1H3,InChI=1S/C19H26N4O3/c1-2-3-7-22-17(25)16-8-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-5-4-6-20-9-14/h4-6,9,15-16,24H,2-3,7-8,10-13H2,1H3,InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-4-6-20-7-5-14/h4-7,15-16,24H,2-3,8-13H2,1H3,InChI=1S/C24H26N2O/c1-15-9-10-17(16(2)11-15)14-25-23-18-7-5-6-8-19(18)26-20-12-24(3,4)13-21(27)22(20)23/h5-11H,12-14H2,1-4H3,(H,25,26),InChI=1S/C19H26N4O3/c1-22-8-6-12(7-9-22)21-16-15-10-25-19(26-15)17(18(16)24)23-11-20-13-4-2-3-5-14(13)23/h2-5,11-12,15-19,21,24H,6-10H2,1H3,InChI=1S/C19H26N4O3/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-26-12-19-21-17-9-16(25-2)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-14(24)21-8-5-16(6-9-21)22-11-17-18(12-22)26-13-19(25)23(17)10-15-4-2-3-7-20-15/h2-4,7,16-18H,5-6,8-13H2,1H3,InChI=1S/C21H27FN2O2/c1-21(2)15(12-20(21)23-17-7-9-25-10-8-17)11-18-13-19(26-24-18)14-3-5-16(22)6-4-14/h3-6,13,15,17,20,23H,7-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-2-23-11-5-6-13(23)12-20-17(24)10-9-16-19(26)21-15-8-4-3-7-14(15)18(25)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,20,24)(H,21,26)(H,22,25),InChI=1S/C19H26N4O3/c1-19(2)18(25)21-8-11-23(19)13-17(24)20-7-10-22-9-6-14-12-15(26-3)4-5-16(14)22/h4-6,9,12H,7-8,10-11,13H2,1-3H3,(H,20,24)(H,21,25),InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h2,14,25H,1,3-13H2,(H,19,20)(H,21,22)(H,23,24),InChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25),InChI=1S/C21H27FN2O2/c1-13(2)8-18-12-17(24-26-18)10-15-11-19(21(15,3)4)23-20(25)14-6-5-7-16(22)9-14/h5-7,9,12-13,15,19H,8,10-11H2,1-4H3,(H,23,25),InChI=1S/C21H27FN2O2/c1-20(2,3)18-12-16(24-26-18)10-14-11-17(21(14,4)5)23-19(25)13-7-6-8-15(22)9-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,23,25),InChI=1S/C18H30O7/c1-6-18(5,9-7-8-11(2)3)25-17-16(23-12(4)20)15(22)14(21)13(10-19)24-17/h6,8,13-17,19,21-22H,1,7,9-10H2,2-5H3,InChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24),InChI=1S/C19H26N4O3/c1-14(24)21-16-6-4-15(5-7-16)10-20-19(12-25-13-19)9-17-8-18(26-22-17)11-23(2)3/h4-8,20H,9-13H2,1-3H3,(H,21,24),InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3,InChI=1S/C16H30N4O3S/c1-17-5-3-14(4-6-17)18-11-16(12-18)13-19(24(2,21)22)9-15-10-23-8-7-20(15)16/h14-15H,3-13H2,1-2H3,InChI=1S/C24H26N2O/c27-23-14-19(18-10-5-2-6-11-18)20-16-26(15-17-8-3-1-4-9-17)22-13-7-12-21(25-23)24(20)22/h1,3-4,7-9,12-13,16,18-19H,2,5-6,10-11,14-15H2,(H,25,27),InChI=1S/C19H26N4O3/c1-13(2)17(25)22-11-19(12-22)10-21(8-15-6-16(24)9-23(15)19)18(26)14-4-3-5-20-7-14/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3,InChI=1S/C18H30O7/c19-15(20)11-7-3-1-5-9-13-17(23)25-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22),InChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3,InChI=1S/C21H27NO4/c1-22(2)11-10-15-13-18(25-4)21(26-5)20(23)19(15)17(22)12-14-6-8-16(24-3)9-7-14/h6-9,13,17H,10-12H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22(2)9-8-15-12-18(23)20(25-4)13-16(15)17(22)10-14-6-7-19(24-3)21(11-14)26-5/h6-7,11-13,17H,8-10H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-15-19-12-21(25-3)20(24-2)11-16(19)9-10-22(15)13-17(23)14-26-18-7-5-4-6-8-18/h4-8,11-12,15,17,23H,9-10,13-14H2,1-3H3/p+1,InChI=1S/C21H27NO4/c1-14-18(23-2)7-6-16(21(14)26-5)12-22-9-8-15-10-19(24-3)20(25-4)11-17(15)13-22/h6-7,10-11H,8-9,12-13H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3/p+1
358.1991532999999,358.200490692,358.1991533,358.1991533,358.2004906920001,358.2004906920001,358.200490692,358.200490692,358.200490692,358.200490692,358.200490692,358.200490692,358.204513452,358.200490692,358.200490692,358.200490692,358.205656324,358.200490692,358.200490692,358.1991533,358.205656324,358.205656324,358.205656324,358.1991533,358.200490692,358.200490692,358.1991533,358.20386182,358.204513452,358.200490692,358.1991533,358.1991532999999,358.20128479609,358.20128479609,358.20128479609,358.20128479609,358.20128479609,358.20128479609
CNP0357466,CNP0016797,CNP0294938,CNP0120707,CNP0105030,CNP0016070,CNP0317657,CNP0016942,CNP0014294,CNP0070277,CNP0304340,CNP0007724,CNP0322787,CNP0006365,CNP0309514,CNP0214845,CNP0004269,CNP0402951,CNP0315274,CNP0182657,CNP0004481,CNP0003939,CNP0143181,CNP0359875,CNP0010996,CNP0095058,CNP0355233,CNP0074809,CNP0307578,CNP0336063,CNP0307257,CNP0199677,CNP0082400,CNP0395560,CNP0050374,CNP0037038,CNP0123663,CNP0043593
C18H30O7,C19H26N4O3,C18H30O7,C18H30O7,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C24H26N2O,C19H26N4O3,C19H26N4O3,C19H26N4O3,C21H27FN2O2,C19H26N4O3,C19H26N4O3,C18H30O7,C21H27FN2O2,C21H27FN2O2,C21H27FN2O2,C18H30O7,C19H26N4O3,C19H26N4O3,C18H30O7,C16H30N4O3S,C24H26N2O,C19H26N4O3,C18H30O7,C18H30O7,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+
nan,nan,nan,nan,Piperidines,nan,nan,nan,Benzimidazoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazinanes,Benzazepines,nan,nan,nan,nan,Isoquinolines and derivatives,nan,Isoquinolines and derivatives,nan,nan
O=C(O)C1OC(=O)C(CCCCCCCCCCCC)C1(O)C(=O)O,O=C(O)CC1CCN(C(=O)NC(C)C)CC1CC2=NC=3C=CC=CC3N2,O=C(OC1C(OC)C(C(=O)C(OC(=O)CC(C)C)C1C(C)C)CO)C,O=C(OC)CC1OOC(OC)(CCCC2(O)OC(C(=C2)C)C)CC1C,O=C(O)CC1CCN(C(=O)CC(C)C)CC1CC2=NC=3C=NC=CC3N2,O=C(O)CC1CCN(C(=O)C(C)(C)C)CC1CC2=NC=3C=NC=CC3N2,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC(C)C)C2)CC=4C=NC=CC4,O=C(O)CC1CCN(CC1CC2=NC=3C=NC=CC3N2)C4CCOCC4,O=C(OC)C=1C=CC2=C(N=C3N2C(COC3)CNC4CCN(C)CC4)C1,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC4=NC=CC=C4)C2)CCCC,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC=4C=NC=CC4)C2)CCCC,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC=4C=CN=CC4)C2)CCCC,O=C1C=2C(=NC=3C=CC=CC3C2NCC4=CC=C(C=C4C)C)CC(C)(C)C1,OC1C(NC2CCN(C)CC2)C3OC(OC3)C1N4C=NC=5C=CC=CC54,O=C(N1CCC(NCC2N3C(=NC=4C=C(OC)C=CC43)COC2)CC1)C,O=C(N1CCC(N2CC3OCC(=O)N(CC4=NC=CC=C4)C3C2)CC1)C,FC=1C=CC(=CC1)C=2ON=C(C2)CC3CC(NC4CCOCC4)C3(C)C,O=C1NC(C(=O)NC=2C=CC=CC12)CCC(=O)NCC3N(CC)CCC3,O=C(NCCN1C=CC=2C=C(OC)C=CC21)CN3CCNC(=O)C3(C)C,O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCC=C,O=C(NC1CC(CC2=NOC(=C2)CCCC)C1(C)C)C=3C=CC=C(F)C3,O=C(NC1CC(CC2=NOC(=C2)CC(C)C)C1(C)C)C=3C=CC=C(F)C3,O=C(NC1CC(CC2=NOC(=C2)C(C)(C)C)C1(C)C)C=3C=CC=C(F)C3,O=C(OC1C(OC(CO)C(O)C1O)OC(C=C)(C)CCC=C(C)C)C,O=C(NCC1N2CCC(C1)C(C3=CC(=NN3C)C=4OC=CC4)C2)COC,O=C(NC1=CC=C(C=C1)CNC2(COC2)CC3=NOC(=C3)CN(C)C)C,O=C(OC1C(C)(C)C2C(O)CC(C)C(C(=O)OC)C2(O)C1(C)CO)C,O=S(=O)(N1CC2N(CCOC2)C3(CN(C3)C4CCN(C)CC4)C1)C,O=C1NC2=CC=CC3=C2C(=CN3CC=4C=CC=CC4)C(C1)C5CCCCC5,O=C(C=1C=NC=CC1)N2CC3N(CC(O)C3)C4(C2)CN(C(=O)C(C)C)C4,O=C(O)CCCCCCCC(=O)OC(=O)CCCCCCCC(=O)O,OCC1OC(OC23CCCC4(C)C(C2)C(O)CC34C)C(O)C(O)C1O,OC=1C(OC)=C(OC)C=C2C1C(CC3=CC=C(OC)C=C3)[N+](C)(C)CC2,OC=1C=C2C(=CC1OC)C(CC3=CC=C(OC)C(OC)=C3)[N+](C)(C)CC2,OC(COC=1C=CC=CC1)C[NH+]2CCC3=CC(OC)=C(OC)C=C3C2C,O(C=1C=C2C(=CC1OC)C[NH+](CC3=CC=C(OC)C(=C3OC)C)CC2)C,O(C1=CC=C(C=C1OC)CC2C3=CC(OC)=C(OC)C=C3CC[NH+]2C)C,O(C=1C=C(OC)C2=C(C1)C=3C=C(OC)C(OC)=CC3CC[NH+](C)CC2)C
1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439
0.844784691321273,0.5772960087786333,0.7587546964927269,0.6257284872285531,0.5528753193276303,0.5528172897542579,0.5494488978224571,0.5486024231473863,0.5392985133357412,0.5400051176633222,0.5401790770849811,0.5402205195177747,0.5348091360858943,0.5344037049745608,0.5292219742288596,0.5276707194374923,0.5257955263472782,0.5204015639811923,0.5172328489134096,0.6409872930526668,0.5075482537691088,0.5036227856566906,0.5026293450898792,0.5581014306834732,0.4908734550639879,0.4861001228002187,0.7487336386346064,0.47671108464221007,0.4706688207234653,0.46522596378509534,1.0,0.5047443380236467,0.3829865406395566,0.36210456926908946,0.3293482134900638,0.3238290128654208,0.2908890162666238,0.28941906673329176
1.0,0.7492665692435614,0.7332017878228996,0.715763376938109,0.6647996686655673,0.5479079590097828,0.5404022601307636,0.3382652249524748
InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h20-21,24-25H,3-19H2,1-2H3,InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3,InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23(25)26-3)27-21(2)24/h22H,4-20H2,1-3H3,InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3,InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,22,24-25H,2-8,11-21H2,1H3,InChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3,InChI=1S/C23H44O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27),InChI=1S/C23H44O4/c1-22(24)27-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23(25)26-2/h3-21H2,1-2H3
384.32395988799993,384.323959888,384.323959888,384.323959888,384.323959888,384.32395988799993,384.32395988799993,384.32395988799993
CNP0188902,CNP0267677,CNP0213177,CNP0083988,CNP0001933,CNP0199049,CNP0291311,CNP0312548
C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4
nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(C)(CCCCCCCCCCCCCCCCC)C(O)C1CO,O=C(OCC(O)CC(=O)CCCCCCCCCCCCCCCCC)C,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCCCCCCCC=CCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCC=CCCCCCCCC,O=C1OC(CCCCCCCCCC)CC1CC(OC(C)C)COC(C)C,O=C(O)CCCCCCCCCCCCCCCCCCCCCC(=O)O,O=C(OCCCCCCCCCCCCCCCCCCCC(=O)OC)C
1682,1682,1682,1682,1682,1682,1682,1682
1.0,0.8863204539984676,0.8739154396218761,0.8640865034725052,0.840353023015624,0.7821690486189486,0.7924173509437727,0.6927396814045639
1.0,0.9645031519817056,0.9014775841321736,0.8776266010603208,0.847001791672898,0.809916950717464,0.7666793749219244,0.7666793749219244,0.759673783967622,0.3320867660231932,0.311411628244825,0.2494446193054061
InChI=1S/C22H42O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h17-20H,6-16H2,1-5H3,(H,23,24),InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25),InChI=1S/C22H42O4/c1-7-11-12-17(5)13-18(8-2)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h17-20H,7-16H2,1-6H3,InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25-3)26-20(2)23/h21H,4-19H2,1-3H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h14-15,20-21,23H,4-13,16-19H2,1-3H3,InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3,InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-21(23)26-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(24)25/h2-20H2,1H3,(H,24,25),InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26),InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3
370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.30830982399993,370.30830982399993,370.30830982399993
CNP0175441,CNP0368273,CNP0200441,CNP0339158,CNP0127477,CNP0225009,CNP0341571,CNP0343302,CNP0163215,CNP0381051,CNP0104073,CNP0158561
C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)CC1OOC(CC)(CC(CC)CC(CC)CCCC)CC1CC,O=C(O)CC(OC(=O)C)CCCCCCCCCCCCCCCCC,O=C(OC)CC1OOC(CC)(CC(CC)CC(C)CCCC)CC1CC,O=C(OCC(O)CO)CCCCCCCC=C(C)CCCCCCCC,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCC)C,OC(COCC1OC(OC1)(C)C)CC=CCCCCCCCCCCC,O=C(OCCCCCC(C)C)CCCCC(=O)OCCCCCC(C)C,O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC,O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC,O=C(O)CCCCCCCCCCCCCCCCCCCOC(=O)C,O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O,O=C(OC)CCCCCCCCCCCCCCCCCCC(=O)OC
1532,1532,1532,1532,1532,1532,1532,1532,1532,1532,1532,1532
1.0,0.9976020298722429,0.9482496877633242,0.9583008208031067,0.9428254031280924,0.8845585655030943,0.9038727310963741,0.9104381267150184,0.89447856152293,0.7095660361433425,0.7191932363515713,0.6807171738525093
1.0
InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)
CCMSLIB00010010776
Carboxylic acids and derivatives
CCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
1826
1.0
1.0
InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
CCMSLIB00010010805
Carboxylic acids and derivatives
CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
1905
1.0
1.0,0.960964490143534,0.957373962700005,0.9407675678140892,0.9281767221557288,0.9246628225784674,0.9143025500080532,0.9141847915011454,0.9114369361151148,0.9057044580747258,0.870804953241503,0.8628336617657079,0.8496451633243172,0.8412813292663213,0.8397705329598043,0.8397705329598043,0.8350906593731569,0.8349766179383634,0.8311333589787578,0.8166090317208003,0.7871000002699603,0.7777044882995107,0.7713143126958386,0.7689009343679922,0.7365138121344287,0.7365138121344287,0.7348922652859733,0.7328488789812432,0.723762123648437,0.7102093679411549,0.7088360893699955,0.6952965357260057,0.6904745565988062,0.6899346537579313,0.6844043646774463,0.678726098083917,0.6737976307350066,0.6732530637393547,0.6715182586083114,0.6712419804173093,0.6689427368148345,0.6688390145951922,0.6671620740899566,0.6561208068895774,0.6561208068895774,0.654821180420412,0.6447978441793585,0.639005953155594,0.6387677765398707,0.6345953910388984,0.6327186016622939,0.6313292491755066,0.6285871248746728,0.628500949220496,0.628500949220496,0.626277151770628,0.6104888059729785,0.6083198413374269,0.6076684115442795,0.5997162530827407,0.5994572824398269,0.589774376613391,0.5752676639835452,0.5752620234784627,0.5666084959454674,0.5616713478302674,0.5514598526725111,0.5473398744490356,0.5442098967318887,0.5399155443997566,0.525600586292912,0.4966186728740367,0.4909137048676207,0.4871271649999544,0.4830994155094607,0.4825888351177601,0.4821472232964065,0.4770310444990397,0.4710272668173249,0.468008941608779,0.4603997221263166,0.4592150897267382,0.4530124886034468,0.4152730546299489,0.3955924982156299,0.3521942229223402
InChI=1S/C25H30O7/c1-6-13(2)23(27)30-12-17(9-10-26)25(29)31-19-11-15(4)18-8-7-14(3)20(18)22-21(19)16(5)24(28)32-22/h6-7,9,18-22,26H,4-5,8,10-12H2,1-3H3,InChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30),InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3,InChI=1S/C26H26N4O3/c1-26-24-19(20-13-17(33-2)7-8-22(20)28-24)10-12-30(26)23(31)15-29(25(26)32)11-9-16-14-27-21-6-4-3-5-18(16)21/h3-8,13-14,27-28H,9-12,15H2,1-2H3,InChI=1S/C25H30O7/c1-5-7-16-9-20-21(28-14-27-20)10-19(16)31-23(3,4)22-13-24-11-17(8-6-2)18(26)12-25(24,32-22)30-15-29-24/h5-6,9-10,17,22H,1-2,7-8,11-15H2,3-4H3,InChI=1S/C25H30O7/c1-6-18(4)23(26)31-16-21(8-3)25(28)32-17-20(7-2)24(27)30-15-9-10-19-11-13-22(29-5)14-12-19/h6-14H,15-17H2,1-5H3,InChI=1S/C26H26N4O3/c1-2-3-12-30-23(31)21-20(13-15-14-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,14,20-22,27,29H,2-3,12-13H2,1H3,(H,28,33),InChI=1S/C25H30O7/c1-6-11(2)22(27)32-19-18-14(5)21(26)25(29)20-17-13(4)8-7-12(3)15(17)9-16(31-23(19)28)24(18,20)10-30-25/h7-8,11,16,18-21,26,29H,5-6,9-10H2,1-4H3,InChI=1S/C26H26N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-11,15,23-24,27-28H,12-14,16H2,(H,29,31)(H,30,32),InChI=1S/C26H26N4O3/c1-3-14(2)30-23(31)21-20(12-15-13-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,13-14,20-22,27,29H,3,12H2,1-2H3,(H,28,33),InChI=1S/C26H26N4O3/c31-24(16-23-26(33)27-22-11-4-3-10-21(22)25(32)28-23)30-14-12-29(13-15-30)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,27,33)(H,28,32),InChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3,InChI=1S/C26H26N4O3/c1-15-23-19(17-10-4-6-12-20(17)28-23)14-22-25(32)30(26(33)29(15)22)21-13-7-5-11-18(21)24(31)27-16-8-2-3-9-16/h4-7,10-13,15-16,22,28H,2-3,8-9,14H2,1H3,(H,27,31),InChI=1S/C26H26N4O3/c1-30-16-21(27-24(31)13-17-7-11-22(32-2)12-8-17)15-23(30)26-28-25(29-33-26)20-10-9-18-5-3-4-6-19(18)14-20/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,27,31),InChI=1S/C26H26N4O3/c1-26-22-18(17-10-4-6-12-20(17)28-22)14-15-29(26)25(33)30(24(26)32)21-13-7-5-11-19(21)23(31)27-16-8-2-3-9-16/h4-7,10-13,16,28H,2-3,8-9,14-15H2,1H3,(H,27,31),InChI=1S/C26H26N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,28H,2-3,8-9,13-14H2,1H3,(H,27,31),InChI=1S/C24H30N2O4S/c1-24(28)10-11-26(14-16-8-9-18-19(13-16)30-15-29-18)21(20-7-4-12-31-20)22(24)25-23(27)17-5-2-3-6-17/h4,7-9,12-13,17,21-22,28H,2-3,5-6,10-11,14-15H2,1H3,(H,25,27),InChI=1S/C26H26N4O3/c1-26-22-20(19-8-4-5-9-21(19)28-22)14-15-29(26)25(33)30(24(26)32)18-12-10-16(11-13-18)23(31)27-17-6-2-3-7-17/h4-5,8-13,17,28H,2-3,6-7,14-15H2,1H3,(H,27,31),InChI=1S/C25H30O7/c1-14-18-5-7-23(2)22(15-6-8-30-13-15)31-21(28)12-25(14,23)32-19-11-17(26)9-16(24(18,19)3)10-20(27)29-4/h6,8,13,16,18-19,22H,1,5,7,9-12H2,2-4H3,InChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/p+1,InChI=1S/C26H26N4O3/c1-17(31)27-22-9-7-19(8-10-22)23-11-12-24-20-13-18(15-30(24)25(23)32)14-29(16-20)26(33)28-21-5-3-2-4-6-21/h2-12,18,20H,13-16H2,1H3,(H,27,31)(H,28,33),InChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29),InChI=1S/C24H36Cl2O3/c1-13-10-19-17-11-20(25)24(26)12-16(29-15(3)28)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)27/h13,16-21H,6-12H2,1-5H3,InChI=1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3,InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3,InChI=1S/C25H30O7/c1-8-13(4)23(28)32-25(7)21-17(30-18(27)9-12(2)3)11-15(6)19-16(26)10-14(5)20(19)22(21)31-24(25)29/h8-10,17,20-22H,11H2,1-7H3,InChI=1S/C26H26N4O3/c31-25(19-10-11-19)28-21-14-32-24-22(15-33-23(21)24)30-26-27-13-12-20(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,19,21-24H,10-11,14-15H2,(H,28,31)(H,27,29,30),InChI=1S/C25H30O7/c1-13-16-12-22(7)14(2)24(18(27)30-15(3)25(24,29)19(28)32-22)21(16,6)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3,InChI=1S/C23H27FN4O4/c24-15-7-3-6-14(10-15)22(31)27-9-8-17-19(27)23(32)28-12-16(11-18(28)21(30)26-17)25-20(29)13-4-1-2-5-13/h3,6-7,10,13,16-19H,1-2,4-5,8-9,11-12H2,(H,25,29)(H,26,30),InChI=1S/C20H30N2O9/c1-9(2)6-12(22-19(29)18(28)17(27)11(21)8-15(25)26)14(24)7-10-4-3-5-13(23)16(10)20(30)31/h3-5,9,11-12,14,17-18,23-24,27-28H,6-8,21H2,1-2H3,(H,22,29)(H,25,26)(H,30,31),InChI=1S/C26H26N4O3/c31-23(27-16-17-6-5-15-33-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C25H30O7,C23H27FN4O4,C25H30O7,C26H26N4O3,C25H30O7,C25H30O7,C26H26N4O3,C25H30O7,C26H26N4O3,C26H26N4O3,C26H26N4O3,C25H30O7,C26H26N4O3,C26H26N4O3,C26H26N4O3,C26H26N4O3,C24H30N2O4S,C26H26N4O3,C25H30O7,C23H29ClN5O2+,C26H26N4O3,C23H30N4O3S,C24H36Cl2O3,C25H30O7,C25H30O7,C25H30O7,C26H26N4O3,C25H30O7,C23H27FN4O4,C20H30N2O9,C26H26N4O3,C25H30O7,C23H30N4O3S,C25H30O7,C25H30O7,C23H30N4O3S,C24H30N2O4S,C25H30O7,C24H30N2O4S,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C24H30N2O4S,C25H30O7,C25H30O7,C28H28NO4+,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C20H32N3O6S-,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C25H30O7,C24H30N2O4S,C31H26N2O,C25H30O7,C23H30N4O3S
nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Flavonoids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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1.0,0.9610714543006902,0.9493677228756177,0.94069508657378,0.9434961085536294,0.9366555647854712,0.9326961302090604,0.9375493791402636,0.9302953634535845,0.9285260055762209,0.9171203674833481,0.9262103712324222,0.8983373435011973,0.8945369434564393,0.8934579344080584,0.8931705571284162,0.9008716103347452,0.889016708589002,0.8997793313449616,0.8947859472586701,0.866467062340767,0.8718710180235388,0.9147975400648325,0.8578035279864199,0.8699076631579626,0.8699076631579626,0.858553725162715,0.8624543631889013,0.8593861989563003,0.8795110332570024,0.8359484800658328,0.8449110716720322,0.832386559401331,0.8189195753481961,0.8184807450225758,0.8135569305119404,0.8243999732705436,0.8210685777263933,0.8135888602948252,0.8326891010555509,0.8371352983306574,0.8210564067897907,0.8470888100624421,0.8024659829927258,0.8023930359478563,0.8024928960600837,0.8040053522844681,0.79453222106994,0.8078445690851971,0.7953660132194184,0.7972211953196182,0.7863531985446542,0.8231725006855333,0.7888419619328816,0.7888852468917027,0.7939465484887592,0.8143947106769842,0.8068685559042421,0.7831702437061119,0.8034025067431247,0.8203987286287262,0.7710128907414933,0.7681492345674049,0.7663122078958232,0.7636128039172227,0.7614499983703792,0.7538116870062458,0.7552109453141194,0.7610604097691392,0.7595314013802003,0.7434846675716466,0.7306972688866119,0.7210430887609882,0.718947986258077,0.7228808160988095,0.7232808863093543,0.716896634485992,0.7163000147989225,0.7175598501933464,0.7098131041037845,0.7061291322285876,0.7118724806100698,0.7188381999119814,0.6847883586690082,0.6925702518005886,0.6621404928122905
1.0,0.9993922200521542,0.9092171004118962,0.8235184401323199,0.5163031847892556,0.4956271761309505
InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3,InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h9-10,26,28-29H,2-8,11-25H2,1H3,InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3,InChI=1S/C27H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27(29)30-3)31-25(2)28/h26H,4-24H2,1-3H3,InChI=1S/C27H52O4/c1-3-30-26(28)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(29)31-4-2/h3-25H2,1-2H3,InChI=1S/C27H52O4/c1-5-7-9-11-12-13-14-15-16-17-19-20-22-25(27(29)30-4)26(31-24(3)28)23-21-18-10-8-6-2/h25-26H,5-23H2,1-4H3
440.386560144,440.386560144,440.38656014399993,440.386560144,440.38656014399993,440.386560144
CNP0347112,CNP0001928,CNP0227935,CNP0275250,CNP0298974,CNP0156296
C27H52O4,C27H52O4,C27H52O4,C27H52O4,C27H52O4,C27H52O4
nan,nan,nan,nan,nan,nan
O=C(OCC(O)CO)CCCCCCCCCCCCCC=CCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCCCCCC=CCCCCCCCC,O=C1OC(CCCCCCCCCCCCCCCCCCCCCCC)C(O)C1O,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCCCCCCC)C,O=C(OCC)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC,O=C(OC(CCCCCCC)C(C(=O)OC)CCCCCCCCCCCCCC)C
1929,1929,1929,1929,1929,1929
0.9997170492145344,1.0,0.9492781841853416,0.9078063826215591,0.761685843179549,0.745364280389418
1.0,0.9988494497878244,0.9454138507722776,0.9422916233020148,0.9161452125802124,0.906957276496018,0.8966956536685897,0.8805538537985519,0.8732872666124081,0.8728801779792414,0.8653328452771315,0.8536668496317121,0.8411944939797547,0.8356807228006724,0.8281613161559015,0.8268220626615398,0.8210766864291579,0.8203340254041487,0.8019077384092954,0.8015115280107046,0.7855152191903396,0.7810868128798799,0.7778001931323856,0.7570039799310717,0.7556229239074702,0.7550383388047751,0.7493409949704563,0.7460700920631327,0.7445892577900943,0.7410086345954906,0.7382252385640012,0.7373179929406507,0.7352067696659829,0.7310883693458943,0.7275867299409208,0.7244170235262994,0.7230133173366854,0.7186753770320602,0.7102392444112112,0.7069234031102246,0.6764515872384789,0.659275146672999,0.6492307809217578,0.6376295829317966,0.6359614970092796,0.6164255074763769,0.6102863280314663,0.6085757230642419,0.6041743207928434,0.6006773864108114,0.5967568753481974,0.5644230315977282,0.5545760576539395,0.4596535845613007
InChI=1S/C15H15ClN2O3/c1-2-5-21-10-7-13-14(19)17-12-6-9(16)3-4-11(12)15(20)18(13)8-10/h2-4,6,10,13H,1,5,7-8H2,(H,17,19),InChI=1S/C15H15ClN2O3/c1-2-7-21-12-5-6-18-13(12)14(19)17-11-8-9(16)3-4-10(11)15(18)20/h2-4,8,12-13H,1,5-7H2,(H,17,19),InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3,InChI=1S/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21),InChI=1S/C15H14O7/c1-7(16)13-9-5-8(3-4-12(18)19)22-15(20)14(9)10(17)6-11(13)21-2/h3-4,6,8,17H,5H2,1-2H3,(H,18,19),InChI=1S/C15H14O7/c1-22-12(19)6-11(18)15(21)8-5-10(17)13-7(14(8)20)3-2-4-9(13)16/h2-5,11,15-16,18,21H,6H2,1H3,InChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,20H,5-6H2,1H3,InChI=1S/C15H14O7/c1-15(21)6-12(18)10(16)5-9(15)8-3-7(22-2)4-11(17)13(8)14(19)20/h3-6,17-18,21H,1-2H3,(H,19,20),InChI=1S/C15H14O7/c1-6-3-8(16)7-5-21-10-4-9(17)14(20-2)12(15(18)19)11(10)13(7)22-6/h4,6,17H,3,5H2,1-2H3,(H,18,19),InChI=1S/C15H14O7/c1-6-12-10(15(20,13(6)18)14(19)21-2)11(17)9-7(16)4-3-5-8(9)22-12/h3-6,10,12,16,20H,1-2H3,InChI=1S/C15H14O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-4,10,16-17,20H,5-6H2,1H3,InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3,InChI=1S/C15H14O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7,9-10,14,18H,1-2H3,InChI=1S/C15H15ClN2O3/c1-9(19)14-12(15(20)18-7-2-8-18)13(17-21-14)10-3-5-11(16)6-4-10/h3-6,9,19H,2,7-8H2,1H3,InChI=1S/C15H15ClN2O3/c1-9(19)12-13(10-3-5-11(16)6-4-10)17-21-14(12)15(20)18-7-2-8-18/h3-6,9,19H,2,7-8H2,1H3,InChI=1S/C15H14O7/c1-7(14(19)21-2)5-11(17)9-6-8-3-4-10(16)12(18)13(8)22-15(9)20/h3-6,11,16-18H,1-2H3,InChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,18H,6-7H2,1-2H3,InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2,InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21),InChI=1S/C15H14O7/c1-7-5-10(18)20-13(7)14(6-16)15(22-14)12(19)11-8(17)3-2-4-9(11)21-15/h2-4,7,13,16-17H,5-6H2,1H3,InChI=1S/C15H15ClN2O3/c1-8(19)14-12(15(20)17-11-6-7-11)13(18-21-14)9-2-4-10(16)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,17,20),InChI=1S/C19H15O2P/c20-14-15-8-7-13-18(19(15)21)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,InChI=1S/C15H14O7/c16-7-1-2-8(17)12-11(7)9(18)5-14(13(19)20)4-3-10-21-6-15(12,14)22-10/h1-2,10,16-17H,3-6H2,(H,19,20),InChI=1S/C15H14O7/c1-7(16)9(5-14(20)21-2)12-6-11(19)15-10(18)3-8(17)4-13(15)22-12/h3-4,6,9,17-18H,5H2,1-2H3,InChI=1S/C15H14O7/c1-17-10-6-11(16)22-13(14(10)19-3)8-4-5-9-15(12(8)18-2)21-7-20-9/h4-6H,7H2,1-3H3,InChI=1S/C15H14O7/c1-6(16)4-7-12(18)11-10(14(20)15(7)22-3)8(17)5-9(21-2)13(11)19/h5,18,20H,4H2,1-3H3,InChI=1S/C15H15ClN2O3/c1-8(19)12-13(9-2-4-10(16)5-3-9)18-21-14(12)15(20)17-11-6-7-11/h2-5,8,11,19H,6-7H2,1H3,(H,17,20),InChI=1S/C15H14O7/c1-6-9(16)7-8(10(17)11(6)18-2)13(20-4)15-14(12(7)19-3)21-5-22-15/h5H2,1-4H3,InChI=1S/C15H14O7/c1-20-14-6-3-8(17)15(21-2)13(19)11(6)12(18)10-7(14)5-22-9(10)4-16/h3,5,14,16-17,19H,4H2,1-2H3,InChI=1S/C18H13NO4/c1-11(19-14-7-4-6-13(9-14)17(20)21)15-10-12-5-2-3-8-16(12)23-18(15)22/h2-10H,1H3,(H,20,21)/p-1,InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h3-4,8,16,19-20H,5H2,1-2H3,InChI=1S/C15H14O7/c1-6(17)8(5-16)7-3-9(18)12-10(19)4-11(22-2)15(21)13(12)14(7)20/h3-4,8,16,19,21H,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,17-18,20H,4-5H2,1-2H3,InChI=1S/C18H13NO4/c20-17(21)9-8-12-4-3-5-13(10-12)19-15-11-18(22)23-16-7-2-1-6-14(15)16/h1-11,19H,(H,20,21)/p-1,InChI=1S/C15H14O7/c1-6(16)4-7-12(17)11-10(15(20)13(7)18)8(21-2)5-9(22-3)14(11)19/h5,18-19H,4H2,1-3H3,InChI=1S/C15H14O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,12-13,16,18-19H,1-2H3,InChI=1S/C15H14O7/c1-7-6-20-13(11(7)17)3-4-14-8(2)5-9(16)21-15(14,19)10(13)12(18)22-14/h5-6,10,19H,3-4H2,1-2H3,InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h4,16,18,21H,3,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,16,19-20H,4-5H2,1-2H3,InChI=1S/C15H14O7/c1-6(16)10-13(18)11-8(12(17)14(10)19)4-7(15(20)22-3)5-9(11)21-2/h4-5,17-19H,1-3H3,InChI=1S/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H,InChI=1S/C13H14N4O3S/c18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-1-3-5-8/h1-5,9-12,18H,6-7H2,InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1,InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18),InChI=1S/C15H14O7/c1-2-21-15(20)13-4-3-9(22-13)7-12(19)14-10(17)5-8(16)6-11(14)18/h3-6,16-18H,2,7H2,1H3,InChI=1S/C15H14O7/c16-8-1-6-4-11(19)15(22-14(6)12(20)5-8)7-2-9(17)13(21)10(18)3-7/h1-3,5,11,15-21H,4H2,InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H,InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2,InChI=1S/C15H14O7/c16-6-1-9(17)7-3-13(21)15(22-14(7)2-6)8-4-11(19)12(20)5-10(8)18/h1-2,4-5,13,15-21H,3H2,InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H,InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)13(20)15(22)14(21)12-10(18)5-9(17)6-11(12)19/h1-6,13,15-20,22H,InChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H,InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
306.07712002,306.07712002,306.073952788,306.07712002,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.07712002,306.07712002,306.073952788,306.073952788,306.073952788,306.073952788,306.07866130799994,306.073952788,306.07712002,306.08096635000004,306.073952788,306.073952788,306.073952788,306.073952788,306.07712002,306.073952788,306.073952788,306.07718144391,306.073952788,306.073952788,306.073952788,306.07718144391004,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.078661308,306.07652981191006,306.07732391599995,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.073952788,306.078661308
CNP0038487,CNP0405532,CNP0124968,CNP0393980,CNP0143282,CNP0351433,CNP0288812,CNP0350954,CNP0201478,CNP0266175,CNP0321290,CNP0109033,CNP0281242,CNP0017206,CNP0017231,CNP0132574,CNP0253013,CNP0296324,CNP0263727,CNP0008963,CNP0424440,CNP0007998,CNP0065525,CNP0329081,CNP0204060,CNP0171196,CNP0334787,CNP0356859,CNP0316048,CNP0073669,CNP0053721,CNP0234286,CNP0137510,CNP0298955,CNP0039317,CNP0137736,CNP0339794,CNP0077872,CNP0239802,CNP0227325,CNP0435447,CNP0187399,CNP0041934,CNP0083313,CNP0112447,CNP0141540,CNP0402889,CNP0295674,CNP0162539,CNP0131445,CNP0144958,CNP0409593,CNP0132004,CNP0348434
C15H15ClN2O3,C15H15ClN2O3,C15H14O7,C15H15ClN2O3,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H15ClN2O3,C15H15ClN2O3,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C13H14N4O3S,C15H14O7,C15H15ClN2O3,C19H15O2P,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H15ClN2O3,C15H14O7,C15H14O7,C18H12NO4-,C15H14O7,C15H14O7,C15H14O7,C18H12NO4-,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C13H14N4O3S,C10H16N3O6S-,C12H18O7S,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C15H14O7,C13H14N4O3S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,Isocoumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Thioethers,nan,nan,nan,Flavonoids,nan,nan,nan,nan,nan,nan,nan
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362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.1378904360001,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.13575893991,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.1365530439999,362.136553044,362.136553044,362.141261564,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.136553044,362.137890436,362.136553044,362.143763664,362.143763664,362.136553044,362.136553044,362.1412615640001,362.137890436,362.136553044,362.136553044,362.139033308,362.136553044,362.136553044,362.136553044,362.1365530439999,362.139924172,362.137890436,362.136553044,362.136553044,362.136553044,362.137890436,362.137890436,362.136553044,362.137890436,362.137890436,362.137890436,362.136553044,362.1378904360001,362.136553044,362.137890436,362.13575893991,362.137890436,362.137890436,362.137890436,362.136553044,362.137890436,362.137890436,362.136553044,362.145284324,362.136553044,362.145284324,362.135445824,362.1365530439999,362.14419894,362.139033308,362.136553044,362.137890436,362.137890436,362.139033308,362.139033308,362.1365530439999,362.135445824,362.137890436,362.136553044,362.139033308,362.14419894,362.135445824,362.137890436,362.137890436,362.137890436,362.1365530439999,362.136553044,362.136553044,362.136553044,362.136553044,362.137890436,362.137890436,362.139720276,362.136553044,362.136553044,362.136553044,362.1378904360001,362.137890436,362.136553044,362.136553044,362.136553044,362.136553044,362.135445824,362.136553044,362.136553044
CNP0326913,CNP0206602,CNP0268334,CNP0200597,CNP0263020,CNP0292876,CNP0311627,CNP0183179,CNP0195575,CNP0159732,CNP0239761,CNP0182516,CNP0316772,CNP0103181,CNP0167535,CNP0144305,CNP0228781,CNP0124638,CNP0272505,CNP0361595,CNP0106080,CNP0420454,CNP0072077,CNP0178591,CNP0072826,CNP0276789,CNP0259985,CNP0196001,CNP0307952,CNP0322767,CNP0313082,CNP0140737,CNP0160014,CNP0268912,CNP0301095,CNP0379341,CNP0425536,CNP0251492,CNP0118558,CNP0157736,CNP0384113,CNP0195215,CNP0197568,CNP0376328,CNP0309930,CNP0265772,CNP0176924,CNP0386891,CNP0153898,CNP0089950,CNP0223961,CNP0267054,CNP0195404,CNP0277194,CNP0269056,CNP0188320,CNP0065337,CNP0294542,CNP0040660,CNP0177820,CNP0402220,CNP0423853,CNP0235644,CNP0303240,CNP0426746,CNP0140545,CNP0331202,CNP0424507,CNP0425794,CNP0397423,CNP0170124,CNP0219775,CNP0162959,CNP0186583,CNP0241021,CNP0398129,CNP0394775,CNP0224109,CNP0310817,CNP0214695,CNP0086662,CNP0382250,CNP0053821,CNP0143849,CNP0283464,CNP0027650,CNP0181811,CNP0142508,CNP0208224,CNP0399089,CNP0282507,CNP0115544,CNP0301746,CNP0361407,CNP0061553,CNP0077324,CNP0280425,CNP0133755,CNP0216349,CNP0062702,CNP0403051,CNP0392624,CNP0161502,CNP0313381,CNP0112870,CNP0215709,CNP0103396,CNP0026444,CNP0431325,CNP0157734,CNP0014989,CNP0179691,CNP0005140,CNP0390587,CNP0282123,CNP0325400,CNP0354550,CNP0006221,CNP0006224,CNP0078967,CNP0117734,CNP0265921,CNP0225174,CNP0398098,CNP0394141,CNP0014279,CNP0262143,CNP0184405,CNP0331402,CNP0202076,CNP0310281,CNP0078242,CNP0285847,CNP0201239,CNP0248261,CNP0334826,CNP0240857,CNP0197133,CNP0267299,CNP0416342,CNP0359700,CNP0166008,CNP0240667,CNP0146556,CNP0104565,CNP0308766,CNP0014691,CNP0109758,CNP0149053
C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C20H18N4O3,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C17H20N3O6-,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C17H22N4O3S,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C20H18N4O3,C19H22O7,C13H22N4O8,C13H22N4O8,C19H22O7,C19H22O7,C17H22N4O3S,C20H18N4O3,C19H22O7,C19H22O7,C17H19FN4O4,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C16H26O7S,C20H18N4O3,C19H22O7,C19H22O7,C19H22O7,C20H18N4O3,C20H18N4O3,C19H22O7,C20H18N4O3,C20H18N4O3,C20H18N4O3,C19H22O7,C20H18N4O3,C19H22O7,C20H18N4O3,C17H20N3O6-,C20H18N4O3,C20H18N4O3,C20H18N4O3,C19H22O7,C20H18N4O3,C20H18N4O3,C19H22O7,C22H22N2OS,C19H22O7,C22H22N2OS,C18H17F3N4O,C19H22O7,C19H20F2N2O3,C17H19FN4O4,C19H22O7,C20H18N4O3,C20H18N4O3,C17H19FN4O4,C17H19FN4O4,C19H22O7,C18H17F3N4O,C20H18N4O3,C19H22O7,C17H19FN4O4,C19H20F2N2O3,C18H17F3N4O,C20H18N4O3,C20H18N4O3,C20H18N4O3,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C20H18N4O3,C20H18N4O3,C19H23ClN2O3,C19H22O7,C19H22O7,C19H22O7,C20H18N4O3,C20H18N4O3,C19H22O7,C19H22O7,C19H22O7,C19H22O7,C18H17F3N4O,C19H22O7,C19H22O7
nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Lactones,Piperazinopiperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Lupin alkaloids,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,Benzodiazepines,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan
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,1H3,InChI=1S/C19H22O9/c1-8-5-6-13(26-10(3)20)19(28-8)18(27-11(4)21)14-12(7-25-19)15(22)9(2)16(23)17(14)24/h8,13,18,22H,5-7H2,1-4H3,InChI=1S/C19H22O9/c1-8-5-6-13(26-10(3)20)19(28-8)18(27-11(4)21)14-12(7-25-19)15(22)9(2)16(23)17(14)24/h8,13,18,23H,5-7H2,1-4H3,InChI=1S/C19H22O9/c1-4-27-16(22)8-12(19-17(23)13(21)7-11(9-20)28-19)10-5-14(25-2)18(24)15(6-10)26-3/h5-7,12,20,23-24H,4,8-9H2,1-3H3,InChI=1S/C19H22O9/c1-24-9-11-7-13(20)17(22)19(28-11)12(8-16(21)27-4)10-5-14(25-2)18(23)15(6-10)26-3/h5-7,12,22-23H,8-9H2,1-4H3,InChI=1S/C19H22O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,9,11-13,15,21-22,24-25H,2,5-6H2,1,3H3,InChI=1S/C19H22O9/c1-26-11-4-10(9-2-3-13(21)14(22)6-9)5-12(7-11)27-19-18(25)17(24)16(23)15(8-20)28-19/h2-7,15-25H,8H2,1H3,InChI=1S/C20H18N4O5/c1-24-15-7-6-11(8-16(15)29-10-18(24)26)21-17(25)9-14-20(28)22-13-5-3-2-4-12(13)19(27)23-14/h2-8,14H,9-10H2,1H3,(H,21,25)(H,22,28)(H,23,27),InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3,InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)12-9(26-12)11(17)22/h4,8-14,20,22,24H,5H2,1-3H3,InChI=1S/C20H18F4N2O2/c21-16-6-3-14-11-25(10-13-1-4-15(5-2-13)20(22,23)24)8-7-17-12-28-19(27)26(17)18(14)9-16/h1-6,9,17H,7-8,10-12H2,InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3,InChI=1S/C19H22O9/c1-26-12-5-10(4-11(21)7-12)9-2-3-14(13(22)6-9)27-19-18(25)17(24)16(23)15(8-20)28-19/h2-7,15-25H,8H2,1H3,InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24),InChI=1S/C25H18N2O3/c1-15-22(28)19-8-5-9-20(24(19)30-23(15)16-6-3-2-4-7-16)25(29)27-18-10-11-21-17(14-18)12-13-26-21/h2-14,26H,1H3,(H,27,29),InChI=1S/C20H18N4O5/c25-17(21-11-5-7-16-15(9-11)22-18(26)10-29-16)8-6-14-20(28)23-13-4-2-1-3-12(13)19(27)24-14/h1-5,7,9,14H,6,8,10H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27),InChI=1S/C20H18N4O5/c25-17(21-11-5-6-14-16(9-11)29-10-18(26)22-14)8-7-15-20(28)23-13-4-2-1-3-12(13)19(27)24-15/h1-6,9,15H,7-8,10H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27),InChI=1S/C17H22N4O5S/c1-3-6-27(22,23)20-12-8-13(21(2)9-12)17-18-16(19-26-17)11-4-5-14-15(7-11)25-10-24-14/h4-5,7,12-13,20H,3,6,8-10H2,1-2H3,InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1,InChI=1S/C19H22O9/c1-24-12-6-9-13(21)10(7-28-16(9)15(23)18(12)26-3)8-5-11(20)17(25-2)19(27-4)14(8)22/h5-6,10,13,20-23H,7H2,1-4H3,InChI=1S/C20H19ClN6O/c1-22-20-26-19(23-11-13-6-8-16(28-2)9-7-13)25-18-17(12-24-27(18)20)14-4-3-5-15(21)10-14/h3-10,12H,11H2,1-2H3,(H2,22,23,25,26),InChI=1S/C16H26O9S/c1-8(2)5-6-16-10(17)11(25-26(20,21)22)15(19)7-9(14(3,4)18)23-12(15)13(16)24-16/h5,9-13,17-19H,6-7H2,1-4H3,(H,20,21,22),InChI=1S/C23H23O4P/c1-2-26-23(24)17-27-22-16-10-9-11-19(22)18-28(25,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16H,2,17-18H2,1H3
394.12961093991,394.12961093991,394.12961093991,394.12638228399993,394.12638228399993,394.131090804,394.12961093991,394.12961093991,394.12638228399993,394.12961093991,394.12961093991,394.12961093991,394.12961093991,394.12638228399993,394.12638228399993,394.12961093991,394.12961093991,394.1296109399099,394.12961093991,394.1296109399099,394.126382284,394.1296109399099,394.12961093991,394.12638228399993,394.12961093991,394.12638228399993,394.1277196759999,394.12961093991,394.12961093991,394.126382284,394.127719676,394.131742436,394.126382284,394.12638228399993,394.12638228399993,394.12638228399993,394.12638228399993,394.12638228399993,394.12638228399993,394.12638228399993,394.127719676,394.126382284,394.126382284,394.130440696,394.126382284,394.12638228399993,394.12638228399993,394.131742436,394.127719676,394.127719676,394.131090804,394.12851378009,394.12638228399993,394.130886908,394.129753412,394.133395846
CNP0118552,CNP0168380,CNP0058266,CNP0307928,CNP0351779,CNP0373388,CNP0022145,CNP0025572,CNP0427864,CNP0053344,CNP0027546,CNP0025143,CNP0046550,CNP0304347,CNP0142894,CNP0168651,CNP0052941,CNP0044304,CNP0029692,CNP0040957,CNP0163983,CNP0067686,CNP0047683,CNP0193441,CNP0337002,CNP0399338,CNP0277833,CNP0045102,CNP0059989,CNP0188639,CNP0040047,CNP0345027,CNP0177323,CNP0425385,CNP0074197,CNP0138706,CNP0399191,CNP0401683,CNP0179821,CNP0078581,CNP0311701,CNP0133157,CNP0149055,CNP0011961,CNP0191713,CNP0244111,CNP0145574,CNP0392869,CNP0404536,CNP0405585,CNP0012668,CNP0110775,CNP0364541,CNP0298012,CNP0389330,CNP0336311
C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C19H22O9,C17H22N4O5S,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C19H22O9,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C19H22O9,C20H18N4O5,C22H20NO6-,C22H20NO6-,C19H22O9,C20H18N4O5,C25H18N2O3,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C20H18N4O5,C19H22O9,C19H22O9,C20H18F4N2O2,C19H22O9,C19H22O9,C19H22O9,C25H18N2O3,C20H18N4O5,C20H18N4O5,C17H22N4O5S,C22H20NO6+,C19H22O9,C20H19ClN6O,C16H26O9S,C23H23O4P
nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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594.3184743279099,594.319268432,594.330501812,594.316583064,594.3192684320001,594.330501812,594.3192684320001,594.318868808,594.3188688079999,594.319268432,594.3192684320001,594.3192684320001,594.3192684320001,594.324628584,594.3192684320001,594.3192684320001,594.3192684320001,594.320605824,594.3192684320001,594.3188688079999,594.318868808,594.320605824,594.3251416599999,594.32263956,594.32263956
CNP0008447,CNP0365410,CNP0273823,CNP0310086,CNP0127393,CNP0369569,CNP0227753,CNP0430264,CNP0429170,CNP0218517,CNP0090203,CNP0168582,CNP0256147,CNP0237601,CNP0079674,CNP0241178,CNP0108113,CNP0426986,CNP0270113,CNP0426978,CNP0433156,CNP0077778,CNP0169887,CNP0271034,CNP0294482
C33H44N3O7-,C35H46O8,C34H46N2O7,C31H42N6O6,C35H46O8,C34H46N2O7,C35H46O8,C25H44F2N6O8,C25H44F2N6O8,C35H46O8,C35H46O8,C35H46O8,C35H46O8,C41H42N2O2,C35H46O8,C35H46O8,C35H46O8,C36H42N4O4,C35H46O8,C25H44F2N6O8,C25H44F2N6O8,C36H42N4O4,C28H50O13,C32H50O8S,C32H50O8S
nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan
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979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979,979
0.9177803981814298,0.979932100121483,0.8976701343239177,0.8792619239026197,1.0,0.8213518046576044,0.8176601937656346,0.7740980318864366,0.7377942453983748,0.9257043305651809,0.7534241355130358,0.899779881425488,0.8931497339553549,0.7001138711840456,0.7759483809062794,0.7617530618340372,0.7703963632391279,0.6850550153647413,0.6014655978162762,0.5708113330426153,0.5522503509461185,0.555661386174047,0.5351866325318385,0.5788762284142291,0.5789964080522693
1.0,0.9758256688618598,0.9758256688618598,0.9627490912665786,0.9494226903270442,0.8792536114084691,0.8427519194066556,0.8221812589024784,0.8101724255850116,0.8078093803720817,0.8030367604716029,0.8014521177306322,0.7676396237632767,0.7567126744278129,0.639267216084461,0.6266954827834295,0.5726400271005083,0.5445083220702853,0.5445083220702853,0.5224184625222751,0.5147879479220966,0.5147879479220966,0.5086449636727554,0.5086449636727554,0.5025436417179978,0.4168350825363759,0.3659293171382328,0.3603415262911172,0.3354752898504495
InChI=1S/C17H24N2O6/c1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21),InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-9-13(14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21),InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21),InChI=1S/C20H22N3O3/c1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25/h5-8,11,21H,9-10H2,1-4H3/q-1,InChI=1S/C20H21N3O3/c1-22-8-10-23(11-9-22)13-16-18(24)6-5-14-12-15(20(25)26-19(14)16)17-4-2-3-7-21-17/h2-7,12,24H,8-11,13H2,1H3/p+1,InChI=1S/C17H24N2O6/c1-10(2)16(24-4)14(22)18-17(25-5,15(19-16)23-3)13(21)11-6-8-12(20)9-7-11/h6-10,13,20-21H,1-5H3,(H,18,22),InChI=1S/C20H21N3O3/c1-26-16-9-7-15(8-10-16)23-19(24)18-17(11-12-21-18)22(20(23)25)13-14-5-3-2-4-6-14/h2-10,17-18,21H,11-13H2,1H3/p+1,InChI=1S/C18H20N6O2/c1-25-13-6-4-12(5-7-13)10-24-8-2-3-15(24)18-22-17(23-26-18)14-9-20-11-21-16(14)19/h4-7,9,11,15H,2-3,8,10H2,1H3,(H2,19,20,21),InChI=1S/C18H20N6O2/c1-11(2)21-18(25)24-9-14-13(19-10-20-14)8-15(24)17-22-16(23-26-17)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,20)(H,21,25),InChI=1S/C17H24N2O6/c1-11-9-13(21)15(23)16(25-11)17(3-7-24-8-4-17)10-14(22)19-6-5-18-12(2)20/h9,23H,3-8,10H2,1-2H3,(H,18,20)(H,19,22),InChI=1S/C18H20N6O2/c1-11(2)16-22-17(26-23-16)15-8-13-14(20-10-19-13)9-24(15)18(25)21-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,20)(H,21,25),InChI=1S/C21H24N2OS/c1-5-21(4)16(24)9-14-18(19(21)23-11-25)12-10-22-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,22,24H,1,9H2,2-4H3,InChI=1S/C20H21N3O3/c1-26-15-5-2-12(3-6-15)13-4-7-17-16(10-13)20(25)23-9-8-14(21)11-18(23)19(24)22-17/h2-7,10,14,18H,8-9,11,21H2,1H3,(H,22,24)/p+1,InChI=1S/C16H24N4O3S/c1-24(21,22)19-9-15-10-23-6-5-20(15)16(13-19)11-18(12-16)8-14-3-2-4-17-7-14/h2-4,7,15H,5-6,8-13H2,1H3,InChI=1S/C20H21N3O3/c24-16-11-17(23(13-16)12-15-8-4-5-9-18(15)25)20-21-19(22-26-20)10-14-6-2-1-3-7-14/h1-9,16-17,24-25H,10-13H2/p+1,InChI=1S/C18H20N6O2/c1-19-18-20-15(14-9-10-16(25)23(4)17(14)21-18)11-24(26)13-7-5-12(6-8-13)22(2)3/h5-11H,1-4H3,(H,19,20,21),InChI=1S/C17H24N2O6/c1-18-5-4-9-7-19-12-3-2-10(6-11(9)12)24-17-16(23)15(22)14(21)13(8-20)25-17/h2-3,6-7,13-23H,4-5,8H2,1H3,InChI=1S/C24H20N2O/c1-27-23-15-12-20(13-16-23)24(19-8-3-2-4-9-19)26-25-22-14-11-18-7-5-6-10-21(18)17-22/h2-17,25H,1H3,InChI=1S/C24H20N2O/c1-27-21-16-14-20(15-17-21)24(19-9-3-2-4-10-19)26-25-23-13-7-11-18-8-5-6-12-22(18)23/h2-17,25H,1H3,InChI=1S/C21H21FN2O2/c1-2-3-15-6-9-19(25)24-12-14-10-17(20(15)24)13-23(11-14)21(26)16-4-7-18(22)8-5-16/h2-9,14,17H,10-13H2,1H3,InChI=1S/C21H21FN2O2/c1-15-6-7-17-16(13-21(25)26-20(17)12-15)14-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12-13H,8-11,14H2,1H3,InChI=1S/C21H21FN2O2/c1-15-6-7-20-17(12-15)16(13-21(25)26-20)14-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12-13H,8-11,14H2,1H3,InChI=1S/C21H21FN2O2/c1-15-2-7-19-16(13-21(25)26-20(19)12-15)14-23-8-10-24(11-9-23)18-5-3-17(22)4-6-18/h2-7,12-13H,8-11,14H2,1H3,InChI=1S/C21H21FN2O2/c1-15-2-7-20-19(12-15)16(13-21(25)26-20)14-23-8-10-24(11-9-23)18-5-3-17(22)4-6-18/h2-7,12-13H,8-11,14H2,1H3,InChI=1S/C17H24N2O6/c1-10(20)18-9-14-17(23)16(22)13(25-14)7-15(21)19-8-11-3-5-12(24-2)6-4-11/h3-6,13-14,16-17,22-23H,7-9H2,1-2H3,(H,18,20)(H,19,21),InChI=1S/C17H24N2O6/c1-21-5-4-18-15-16(20)14(13-8-22-17(15)25-13)19-7-10-2-3-11-12(6-10)24-9-23-11/h2-3,6,13-20H,4-5,7-9H2,1H3,InChI=1S/C24H20N2O/c27-24-23-21(15-16-25(24)19-11-5-2-6-12-19)20-13-7-8-14-22(20)26(23)17-18-9-3-1-4-10-18/h1-14H,15-17H2,InChI=1S/C24H20N2O/c1-17-16-22(20-14-8-9-15-21(20)25-17)26-24(27)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,23H,1H3,(H,25,26,27),InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
352.16343648799995,352.16343648799995,352.16343648799995,352.16666514391,352.16556798409,352.16343648799995,352.16556798409,352.16477388,352.16477388,352.16343648799995,352.16477388,352.160934388,352.16556798409,352.156911628,352.16556798409,352.16477388000004,352.16343648799995,352.15756326,352.15756326,352.158706132,352.158706132,352.158706132,352.158706132,352.158706132,352.16343648799995,352.16343648799995,352.15756326,352.15756326,352.162699056
CNP0219361,CNP0038318,CNP0382538,CNP0376039,CNP0107398,CNP0072832,CNP0023930,CNP0396443,CNP0012352,CNP0272283,CNP0220111,CNP0281682,CNP0411117,CNP0215519,CNP0050980,CNP0381626,CNP0272415,CNP0055430,CNP0135476,CNP0049834,CNP0023316,CNP0089061,CNP0055846,CNP0388784,CNP0062344,CNP0014893,CNP0362908,CNP0057851,CNP0086206
C17H24N2O6,C17H24N2O6,C17H24N2O6,C20H22N3O3-,C20H22N3O3+,C17H24N2O6,C20H22N3O3+,C18H20N6O2,C18H20N6O2,C17H24N2O6,C18H20N6O2,C21H24N2OS,C20H22N3O3+,C16H24N4O3S,C20H22N3O3+,C18H20N6O2,C17H24N2O6,C24H20N2O,C24H20N2O,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C17H24N2O6,C17H24N2O6,C24H20N2O,C24H20N2O,C16H33I
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazinanes,nan,nan,nan,Benzodioxoles,nan,nan,nan
O=C(OCC=1C=CC=CC1)NCCC(NC(=O)OC(C)(C)C)C(=O)O,O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCNC(=O)OC(C)(C)C,O=C(OCC=1C=CC=CC1)NC(CNC(=O)OC(C)(C)C)CC(=O)O,O=C1C(=NC(OC)=C(N1[O-])CC2=CNC3=C2C=CC=C3CC=C(C)C)C,O=C1OC2=C(C=CC(O)=C2CN3CC[NH+](C)CC3)C=C1C4=NC=CC=C4,O=C1NC(OC)(C(=NC1(OC)C(C)C)OC)C(O)C2=CC=C(O)C=C2,O=C1N(C2=CC=C(OC)C=C2)C(=O)C3[NH2+]CCC3N1CC=4C=CC=CC4,N=1C=NC(N)=C(C1)C2=NOC(=N2)C3N(CC4=CC=C(OC)C=C4)CCC3,O=C(NC(C)C)N1CC=2N=CNC2CC1C3=NC(=NO3)C=4C=CC=CC4,O=C1C=C(OC(=C1O)C2(CC(=O)NCCNC(=O)C)CCOCC2)C,O=C(NC=1C=CC=CC1)N2CC=3N=CNC3CC2C4=NC(=NO4)C(C)C,S=C=NC1C2C3=CNC4=CC=CC(=C43)C(C)(C)C2CC(O)C1(C=C)C,O=C1C2=CC(=CC=C2NC(=O)C3N1CCC([NH3+])C3)C=4C=CC(OC)=CC4,O=S(=O)(N1CC2N(CCOC2)C3(CN(CC=4C=NC=CC4)C3)C1)C,OC=1C=CC=CC1C[NH+]2CC(O)CC2C3=NC(=NO3)CC=4C=CC=CC4,O=C1C=CC=2C(=NC(=NC2N1C)NC)C=[N+]([O-])C3=CC=C(C=C3)N(C)C,OCC1OC(OC=2C=CC=3NC=C(C3C2)CCNC)C(O)C(O)C1O,N(NC=1C=CC=2C=CC=CC2C1)=C(C=3C=CC=CC3)C4=CC=C(OC)C=C4,N(NC1=CC=CC=2C=CC=CC21)=C(C=3C=CC=CC3)C4=CC=C(OC)C=C4,O=C1C=CC(C=CC)=C2N1CC3CN(C(=O)C4=CC=C(F)C=C4)CC2C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3)C,O=C1OC=2C=CC(=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3)C,O=C1OC=2C=C(C=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3)C,O=C1OC=2C=CC(=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3)C,O=C(NCC1OC(CC(=O)NCC2=CC=C(OC)C=C2)C(O)C1O)C,OC1C(NCCOC)C2OCC(O2)C1NCC3=CC=C4OCOC4=C3,O=C1C2=C(C=3C=CC=CC3N2CC=4C=CC=CC4)CCN1C=5C=CC=CC5,O=C(NC1=CC(=NC=2C=CC=CC21)C)C(C=3C=CC=CC3)C=4C=CC=CC4,ICCCCCCCCCCCCCCCC
672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672
1.0,0.9866256659723206,0.9855920944312148,0.9794668161409005,0.9768511096894675,0.9473396019617247,0.9145484401206065,0.9038434890361172,0.8930153541508158,0.9045837642929782,0.8885992755043421,0.8945219518806387,0.8906928392350871,0.8609245985313547,0.8022833232066866,0.788563547363961,0.7782816461993312,0.7449917018743276,0.7449917018743276,0.7399692516122065,0.730979028506672,0.7313659738866798,0.7273949324597481,0.727821676707242,0.7317280862651563,0.6870454475500336,0.6523138332391767,0.6419864355046728,0.6156535207011996
1.0,0.9697093460354768,0.9563954573183308,0.9301492163095192,0.68862080582113,0.5654056417894812,0.552724534871541,0.4228424494475941
InChI=1S/C24H35NO/c1-19(2)24(26,20-11-7-6-8-12-20)13-9-10-14-25-18-23(5)16-21(25)15-22(3,4)17-23/h6-8,11-12,19,21,26H,13-18H2,1-5H3,InChI=1S/C24H35NO/c1-14-10-19-15(2)6-9-21-23(20(19)11-14)24(21,22(25)13-26)18-8-7-16-4-3-5-17(16)12-18/h7-8,13-14,16-23H,2-6,9-12,25H2,1H3,InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3,InChI=1S/C24H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h7-8,15-16,18-20H,3-6,9-14,17H2,1-2H3,InChI=1S/C19H35N3O3/c1-19(2,3)13-17(23)22-9-5-15(12-18(24)25)16(14-22)4-8-21-10-6-20-7-11-21/h15-16,20H,4-14H2,1-3H3,(H,24,25),InChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24),InChI=1S/C19H35N3O3/c1-14(2)12-15(13-23)21-17(24)16-8-7-11-22(16)19(18(25)20-3)9-5-4-6-10-19/h14-16,23H,4-13H2,1-3H3,(H,20,25)(H,21,24),InChI=1S/C19H35N3O3/c1-4-22(5-2)19(24)15-7-6-8-17(14-21(3)18(23)13-15)20-16-9-11-25-12-10-16/h15-17,20H,4-14H2,1-3H3
353.27186474,353.27186474,353.27186474,353.27186474,353.26784198000007,353.26784198,353.26784198,353.26784198
CNP0366308,CNP0272117,CNP0255981,CNP0180263,CNP0053808,CNP0024913,CNP0151243,CNP0366328
C24H35NO,C24H35NO,C24H35NO,C24H35NO,C19H35N3O3,C19H35N3O3,C19H35N3O3,C19H35N3O3
nan,nan,nan,nan,nan,nan,nan,nan
OC(C=1C=CC=CC1)(CC#CCN2CC3(C)CC2CC(C)(C)C3)C(C)C,O=CC(N)C1(C2C=CC3CCCC3C2)C4CCC(=C)C5CC(C)CC5C41,O=C1C(=CC)C2(C)CCC34CC54CCC(NC)C(=C)C5CCC3C2(C)C1,O=C1C=C(N(C=2C=CC=CC12)C)CCCCCCCC=CCCCCC,O=C(O)CC1CCN(C(=O)CC(C)(C)C)CC1CCN2CCNCC2,O=C(NCC)NCC1C=C(C)C(CC(=O)NCCOC)CC1C(C)C,O=C(NC(CO)CC(C)C)C1N(CCC1)C2(C(=O)NC)CCCCC2,O=C1N(C)CC(NC2CCOCC2)CCCC(C(=O)N(CC)CC)C1
692,692,692,692,692,692,692,692
1.0,0.9694955408284044,0.9625285101627411,0.9661700672172889,0.8113008431001973,0.7452510785749615,0.7381884344534586,0.6605077825068217
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398.17764707200007,398.177647072,398.172938552,398.176561688,398.177647072,398.177647072,398.172938552,398.177647072,398.177647072,398.172938552,398.177647072,398.174275944,398.176105784,398.174275944,398.1689157919999,398.172938552,398.172938552,398.17238468009,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172083024,398.177647072,398.175418816,398.175418816,398.175418816,398.166413692,398.172938552,398.1664136920001,398.175418816,398.166413692,398.175418816,398.175418816,398.175418816,398.172938552,398.172938552,398.1720830240001,398.172938552,398.174275944,398.172938552,398.1754188160001,398.172938552,398.172938552,398.1702531840001,398.175418816,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.17507004809,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.166413692,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.172938552,398.166413692,398.172938552,398.172938552,398.172938552,398.1763096799999,398.17630968,398.1763096799999,398.16635226809
CNP0399149,CNP0402475,CNP0080412,CNP0017016,CNP0389405,CNP0376866,CNP0130009,CNP0260931,CNP0296145,CNP0123865,CNP0052735,CNP0012990,CNP0016680,CNP0339441,CNP0268819,CNP0432245,CNP0251739,CNP0266378,CNP0354461,CNP0097432,CNP0432840,CNP0346366,CNP0371810,CNP0279956,CNP0016302,CNP0296275,CNP0374963,CNP0015623,CNP0038855,CNP0333862,CNP0064658,CNP0349569,CNP0027351,CNP0015755,CNP0108118,CNP0017865,CNP0303078,CNP0190311,CNP0279104,CNP0336186,CNP0277213,CNP0307834,CNP0344012,CNP0368679,CNP0251566,CNP0236954,CNP0014548,CNP0368498,CNP0183013,CNP0172464,CNP0134446,CNP0350687,CNP0217577,CNP0117996,CNP0403319,CNP0326992,CNP0252710,CNP0292799,CNP0127770,CNP0140889,CNP0214538,CNP0321751,CNP0219626,CNP0125151,CNP0307679,CNP0391883,CNP0119937,CNP0148346,CNP0201779,CNP0170651,CNP0277757,CNP0291543,CNP0231716,CNP0212592,CNP0346316,CNP0089782,CNP0167189,CNP0433153,CNP0163639,CNP0295982,CNP0336199,CNP0125981,CNP0122367,CNP0147392,CNP0075834,CNP0198693,CNP0234693,CNP0030623
C21H26N4O2S,C21H26N4O2S,C23H26O6,C18H24F2N4O4,C21H26N4O2S,C21H26N4O2S,C23H26O6,C21H26N4O2S,C21H26N4O2S,C23H26O6,C21H26N4O2S,C24H22N4O2,C23H27ClN2O2,C24H22N4O2,C18H26N2O8,C23H26O6,C23H26O6,C22H20N7O+,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C18H27ClN4O4,C21H26N4O2S,C21H23FN4O3,C21H23FN4O3,C21H23FN4O3,C22H26N2O3S,C23H26O6,C22H26N2O3S,C21H23FN4O3,C22H26N2O3S,C21H23FN4O3,C21H23FN4O3,C21H23FN4O3,C23H26O6,C23H26O6,C18H27ClN4O4,C23H26O6,C24H22N4O2,C23H26O6,C21H23FN4O3,C23H26O6,C23H26O6,C19H22N6O4,C21H23FN4O3,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C26H24NO3+,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C22H26N2O3S,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C23H26O6,C22H26N2O3S,C23H26O6,C23H26O6,C23H26O6,C20H30O6S,C20H30O6S,C20H30O6S,C19H29ClN3O2S+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,Fatty Acyls,Organooxygen compounds,nan,nan,nan,nan,Coumarins and derivatives,Flavonoids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan
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ChI=1S/C22H30N4O4/c1-4-21(27)24-10-7-5-6-9-23-20-14-17-16-13-19(30-3)18(29-2)12-15(16)8-11-26(17)22(28)25-20/h12-14H,4-11H2,1-3H3,(H,24,27)(H,23,25,28),InChI=1S/C22H30N4O4/c1-3-4-5-6-20(28)24-17-9-7-16(8-10-17)22-18(14-27)26(21(29)15-30-22)13-19-23-11-12-25(19)2/h7-12,18,22,27H,3-6,13-15H2,1-2H3,(H,24,28),InChI=1S/C22H30N4O4/c1-22(2,3)11-19(28)24-16-7-5-15(6-8-16)21-17(13-27)26(20(29)14-30-21)12-18-23-9-10-25(18)4/h5-10,17,21,27H,11-14H2,1-4H3,(H,24,28),InChI=1S/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29),InChI=1S/C22H30N4O4/c1-4-15(5-2)22(29)24-17-8-6-16(7-9-17)21-18(13-27)26(20(28)14-30-21)12-19-23-10-11-25(19)3/h6-11,15,18,21,27H,4-5,12-14H2,1-3H3,(H,24,29),InChI=1S/C21H34O8/c1-11(22)18(26)6-7-21(29)17(18,3)14(24)8-13-16(2)5-4-12(23)9-20(16,28)15(25)10-19(13,21)27/h12-15,23-29H,4-10H2,1-3H3,InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3,InChI=1S/C24H31NO5/c1-6-29-22-16-8-9-25(3,4)18-11-14-12-19(27)15(13-26)10-17(14)21(20(16)18)23(30-7-2)24(22)28-5/h10,12,18,26H,6-9,11,13H2,1-5H3/p+1,InChI=1S/C21H34O8/c1-9-4-5-12-19(2,3)16-10(23)6-20(8-27-20)18(21(9,12)16)29-17-15(26)14(25)13(24)11(7-22)28-17/h9-18,22-26H,4-8H2,1-3H3,InChI=1S/C22H30N4O4/c1-3-4-9-25-20(29)19-10-18(28)12-26(19)22(21(25)30)13-24(14-22)11-16-5-7-17(8-6-16)23-15(2)27/h5-8,18-19,28H,3-4,9-14H2,1-2H3,(H,23,27),InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3,InChI=1S/C21H34O8/c1-12(7-10-21(27)19(3,4)8-6-9-20(21,5)26)11-14(22)29-17-16(24)15(23)13(2)28-18(17)25/h7,10-11,13,15-18,23-27H,6,8-9H2,1-5H3,InChI=1S/C25H27N5O/c1-17-28-23(12-24(29-17)25-6-3-9-31-25)22-16-30-8-7-20(22)11-21(30)15-27-14-19-5-2-4-18(10-19)13-26/h2-6,9-10,12,20-22,27H,7-8,11,14-16H2,1H3/p+1,InChI=1S/C22H30N4O4/c1-15(2)30-13-5-11-23-20(27)9-8-19-21(28)26(22(29)25-19)12-10-16-14-24-18-7-4-3-6-17(16)18/h3-4,6-7,14-15,19,24H,5,8-13H2,1-2H3,(H,23,27)(H,25,29),InChI=1S/C22H30N4O4/c1-14(2)11-16(13-27)24-20(28)8-7-19-21(29)26(22(30)25-19)10-9-15-12-23-18-6-4-3-5-17(15)18/h3-6,12,14,16,19,23,27H,7-11,13H2,1-2H3,(H,24,28)(H,25,30),InChI=1S/C22H30N4O4/c1-3-14(2)19(13-27)24-20(28)9-8-18-21(29)26(22(30)25-18)11-10-15-12-23-17-7-5-4-6-16(15)17/h4-7,12,14,18-19,23,27H,3,8-11,13H2,1-2H3,(H,24,28)(H,25,30),InChI=1S/C22H30N4O4/c1-14-5-3-4-6-16(14)11-23-12-19-21(28)22-18(30-19)7-17(29-22)8-20(27)24-9-15-10-25-26(2)13-15/h3-6,10,13,17-19,21-23,28H,7-9,11-12H2,1-2H3,(H,24,27),InChI=1S/C22H30N4O4/c1-14-5-3-4-6-15(14)11-23-12-18-21(28)22-17(30-18)9-16(29-22)10-20(27)25-13-19-24-7-8-26(19)2/h3-8,16-18,21-23,28H,9-13H2,1-2H3,(H,25,27),InChI=1S/C24H34N2O2S/c1-16-13-23(28-11-10-26(4)5)18(3)22-14-19(8-9-21(16)22)17(2)24(27)25-15-20-7-6-12-29-20/h6-7,12-13,17,19H,8-11,14-15H2,1-5H3,(H,25,27),InChI=1S/C20H32F2N4OS/c1-24-10-12-25(13-11-24)14-18-23-17(15-28-18)19(27)6-8-26(9-7-19)16-2-4-20(21,22)5-3-16/h15-16,27H,2-14H2,1H3,InChI=1S/C22H30N4O4/c1-16(27)23-8-7-20(29)24-11-18-10-19(28)12-26(18)22(13-24)14-25(15-22)21(30)9-17-5-3-2-4-6-17/h2-6,18-19,28H,7-15H2,1H3,(H,23,27),InChI=1S/C22H30N4O4/c1-16(27)23-8-7-20(29)25-14-22(15-25)13-24(11-18-10-19(28)12-26(18)22)21(30)9-17-5-3-2-4-6-17/h2-6,18-19,28H,7-15H2,1H3,(H,23,27),InChI=1S/C32H30/c1(3-13-23-25-15-5-9-19-29(25)30-20-10-6-16-26(23)30)2-4-14-24-27-17-7-11-21-31(27)32-22-12-8-18-28(24)32/h5-12,15-24H,1-4,13-14H2,InChI=1S/C22H30N4O4/c1-9-13-15-11(19(15,3)4)7-21(13,29)25(23-9)17(27)18(28)26-22(30)8-12-16(20(12,5)6)14(22)10(2)24-26/h11-16,29-30H,7-8H2,1-6H3
414.225368048,414.22670543999993,414.22749954408994,414.225368048,414.22670544,414.2274995440901,414.2274995440901,414.225368048,414.2253680479999,414.2253680479999,414.2253680479999,414.2253680479999,414.2253680479999,414.225368048,414.2253680479999,414.225368048,414.225368048,414.225368048,414.22749954409,414.225368048,414.225368048,414.23187107199993,414.22670543999993,414.2267054400001,414.2267054400001,414.22670544,414.22670544,414.22670544,414.2307282,414.2267054400001,414.2267054400001,414.2253680479999,414.2267054400001,414.22670544,414.22670544,414.22670544,414.22670543999993,414.22670544,414.225368048,414.225368048,414.2274995440901,414.225368048,414.22670544,414.2253680479999,414.225368048,414.22883693609,414.22670543999993,414.22670543999993,414.22670543999993,414.2267054400001,414.2267054400001,414.234099328,414.226489084,414.22670543999993,414.22670544,414.23475096,414.22670543999993
CNP0232150,CNP0034586,CNP0031678,CNP0295966,CNP0171770,CNP0064571,CNP0365150,CNP0018514,CNP0267920,CNP0370747,CNP0280713,CNP0132417,CNP0122790,CNP0003126,CNP0400520,CNP0260738,CNP0298818,CNP0154323,CNP0315263,CNP0145521,CNP0162412,CNP0135121,CNP0143852,CNP0163082,CNP0163133,CNP0391864,CNP0378770,CNP0383980,CNP0241427,CNP0066887,CNP0407137,CNP0270752,CNP0432256,CNP0145294,CNP0004950,CNP0018340,CNP0031968,CNP0070169,CNP0313159,CNP0139220,CNP0087804,CNP0086642,CNP0007169,CNP0202557,CNP0127992,CNP0036634,CNP0138449,CNP0404569,CNP0330165,CNP0007929,CNP0007981,CNP0011892,CNP0007508,CNP0016956,CNP0120205,CNP0042310,CNP0399275
C21H34O8,C22H30N4O4,C24H32NO5+,C21H34O8,C22H30N4O4,C24H32NO5+,C24H32NO5+,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C24H32NO5+,C21H34O8,C21H34O8,C24H31FN2O3,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C27H30N2O2,C22H30N4O4,C22H30N4O4,C21H34O8,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C21H34O8,C21H34O8,C24H32NO5+,C21H34O8,C22H30N4O4,C21H34O8,C21H34O8,C25H28N5O+,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C24H34N2O2S,C20H32F2N4OS,C22H30N4O4,C22H30N4O4,C32H30,C22H30N4O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1O)(C=C)C)C)C,O=C1NCCN1CCN2C(=O)CC3CCN(C(=O)C4=CC=C(OC)C=C4)CC3CC2,O=C1OC2=C(C=CC(O)=C2C[NH+]3CC4(C)CC3CC(C)(C)C4)C(=C1CC(=O)OC)C,O=C(O)C=C(C=CC1(O)C(OC2OC(C)C(O)C(O)C2O)(C)CCCC1(C)C)C,O=C1NCC(=O)N(C)C(C(=O)NC(C(=O)N(C1=CC=2C=CC=CC2)C)CC(C)C)C,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)C(CC=2C=N[CH+]C2)CCCC)C,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)CCC(CC=2C=N[CH+]C2)CC)C,O=C1OC(=C(C)CC(O)C(=O)C(C)CC(O)(C)C(O)C(O)C(C)C1CC=CO)C,O=C1OC2CC(C(=CCC2C1C)CCC(OC3OC(CO)C(O)C(O)C3O)C)C,O=C1OC2CC(C(=CCC2C1C)CCC(OC3C(O)C(O)C(O)OC3CO)C)C,O=C1C(=C2CC(C(O)CC(C)C2C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C,O=C1C(=C2CC(O)(CCC(C)C2C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C,O=C1CC(C(=C)CO)CC2(C)C1CCC(OC3OC(CO)C(O)C(O)C3O)C2C,O=C1C=C(C)C2(CCC(C2)C(OC3OC(CO)C(O)C(O)C3O)(C)CO)C(C)C1,O=C1C=C(C)C2(CCC(C2)C(O)(C)COC3OC(CO)C(O)C(O)C3O)C(C)C1,O=C1C(=C2CC(C(OC3OC(CO)C(O)C(O)C3O)CC(C)C2C1)C(O)(C)C)C,O=C1C(=C2CC(CCC2(C)C(OC3OC(CO)C(O)C(O)C3O)C1)C(O)(C)C)C,O=C1OC2C(CCC(C)C3CCC(OC4OC(CO)C(O)C(O)C4O)C23C)C1C,O=C1OC(C(OC)=C1C)=C2OC3=CC4C=CC5(CCCC(C(O)CC)[NH+]5C4)C3C2C,O=C1OC2CC3(C)C(OC4OC(CO)C(O)C(O)C4O)CCC(C)C3CC2C1C,O=C1OC2CC(C)C3CCC(OC4OC(CO)C(O)C(O)C4O)C3(C)CC2C1C,O=C(NCC1=CC=C(F)C=C1)CC2CCN(CC3=CC=C(OC)C=C3O)CC2CC,O=C(N1CCC(NCC2OC(CC3=NOC(=C3)C=4N=CC=CC4)CCC2O)CC1)C,O=C(O)C(NC(=O)C1CCN(C(=O)C(N)C(C)C)CC1)CC2=CNC=3C=CC=CC32,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC(=O)NCC3CCCN4CCCCC43,O=C1NC(C(=O)N1CCC2=CNC=3C=CC(OC)=CC32)CCC(=O)NCCC(C)C,O=C1N=C(C=C2C=3C=C(OC)C(OC)=CC3CCN12)NCCCCCCNC(=O)C,O=C(O)C(NC(=O)C1CCN(C(=O)C(N)CC2=CNC=3C=CC=CC32)CC1)C(C)C,O=C(OC)C(C)CCC1=CN(C=2C=CC=CC21)C3C=4NC=5C=CC=CC5C4CCC3C,O=C(NCC1OC(CO)C(O)C1N2CCN(C=3C=CC=CC3)CC2)C4=CC=CN4C,O=C1NC(C(=O)N1C2=CC=C(OC)C=C2)CC(=O)NCC3CCCN4CCCCC43,OCC1OC(OC2=CC(=CC=C2C)C(C)CCC(O)C(O)(C)C)C(O)C(O)C1O,O=C(NC1C(=O)N2C(C(=O)N3C=4C=CC=CC4C(O)(C1)C32)C(C)C)C(N)CC(C)C,O=C1N=C(C=C2C=3C=C(OC)C(OC)=CC3CCN12)NCCCCCNC(=O)CC,O=C(NC1=CC=C(C=C1)C2OCC(=O)N(CC3=NC=CN3C)C2CO)CCCCC,O=C(NC1=CC=C(C=C1)C2OCC(=O)N(CC3=NC=CN3C)C2CO)CC(C)(C)C,N#CCN(C(=O)CC1CCN(C(=O)NC2=CC=CC(=C2)C(=O)OCC)CC1CC)C,O=C(NC1=CC=C(C=C1)C2OCC(=O)N(CC3=NC=CN3C)C2CO)C(CC)CC,O=C(C)C1(O)CCC2(O)C3(O)CC(O)C4(O)CC(O)CCC4(C)C3CC(O)C12C,O=C1C2C3CCC1(C)C3(C)C(OC4OC(CO)C(O)C(O)C4O)CC2C(O)(C)C,OC1=CC2=C(C=C1CO)C3=C(OCC)C(OC)=C(OCC)C4=C3C(C2)[N+](C)(C)CC4,OCC1OC(OC2C3(OC3)CC(O)C4C(C)(C)C5CCC(C)C254)C(O)C(O)C1O,O=C(NC1=CC=C(C=C1)CN2CC3(C(=O)N(C(=O)C4N3CC(O)C4)CCCC)C2)C,OCC1OC(OC(C)(C)C2C=C3C4(OCC3(CC2)C(O)CC4)C)C(O)C(O)C1O,O=C(OC1C(O)OC(C)C(O)C1O)C=C(C=CC2(O)C(O)(C)CCCC2(C)C)C,N#CC1=CC=CC(=C1)CNCC2CC3CC[NH+]2CC3C4=NC(=NC(=C4)C=5OC=CC5)C,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CCC(=O)NCCCOC(C)C,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CCC(=O)NC(CO)CC(C)C,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CCC(=O)NC(CO)C(C)CC,O=C(NCC=1C=NN(C1)C)CC2OC3C(O)C(OC3C2)CNCC=4C=CC=CC4C,O=C(NCC1=NC=CN1C)CC2OC3C(O)C(OC3C2)CNCC=4C=CC=CC4C,O=C(NCC=1SC=CC1)C(C)C2CC=3C(=C(OCCN(C)C)C=C(C3CC2)C)C,FC1(F)CCC(N2CCC(O)(C=3N=C(SC3)CN4CCN(C)CC4)CC2)CC1,O=C(NCCC(=O)N1CC2N(CC(O)C2)C3(C1)CN(C(=O)CC=4C=CC=CC4)C3)C,O=C(NCCC(=O)N1CC2(N3CC(O)CC3CN(C(=O)CC=4C=CC=CC4)C2)C1)C,C=1C=CC2=C(C1)C=3C=CC=CC3C2CCCCCCC4C=5C=CC=CC5C=6C=CC=CC64,O=C(C(=O)N1N=C(C)C2C3C(CC12O)C3(C)C)N4N=C(C)C5C6C(CC45O)C6(C)C
1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369,1369
0.9846391372215418,1.0,0.9739393907708136,0.9679598038370535,0.9702460909550799,0.9597507810713871,0.9507333789834902,0.9448962197947194,0.9379851244907992,0.9363709681050988,0.9302547274731954,0.9272440034756868,0.9318339062401696,0.9235907470561121,0.9237998095178476,0.9223801441516833,0.9199729890476497,0.9189694789737581,0.8844208483644183,0.8858596056249124,0.8817301577417079,0.8710593020741989,0.8877333758352325,0.8374770741777766,0.8301029100915405,0.8227610348065826,0.8167089270287016,0.8265429486742205,0.8067317155712574,0.8239049700629073,0.8109715325724351,0.7920153025431157,0.7775663552859636,0.7604895971550814,0.7649662402633924,0.7606185172470036,0.7633279223474317,0.7600649819925859,0.7484772729519243,0.7585314121427595,0.7301272487317418,0.7371099185355563,0.7529581568323921,0.7308888090906825,0.7222109679059383,0.7241168698196188,0.7184186660509089,0.711038297925333,0.7105298567268924,0.736426438656662,0.7399223582135698,0.6544837907427513,0.6526186400174324,0.6181094234787956,0.6163328890968744,0.5044162344366051,0.4963012833691465
1.0,0.7342898857551997
InChI=1S/C32H58N2O5/c1-3-5-6-7-10-13-28(35)14-11-8-9-12-15-29(31(37)38)30(36)16-18-32(39)21-26(20-25-17-19-34-23-25)27(22-32)24-33-4-2/h17,19,23,26-30,33-36,39H,3-16,18,20-22,24H2,1-2H3,(H,37,38),InChI=1S/C33H58O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-29(35)25-31(36)32-22-21-30(39-32)20-17-14-16-18-28(34)24-27-23-26(2)38-33(27)37/h15,19,23,26,28-32,34-36H,3-14,16-18,20-22,24-25H2,1-2H3
550.434572956,550.423339576
CNP0094796,CNP0411873
C32H58N2O5,C33H58O6
nan,nan
O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CC(CNCC)C(CC=2C=CNC2)C1,O=C1OC(C=C1CC(O)CCCCCC2OC(CC2)C(O)CC(O)C=CCCCCCCCCCCCC)C
1442,1442
1.0,0.9092594977733179
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CNP0420151,CNP0151891,CNP0277535,CNP0323170,CNP0380132,CNP0264404,CNP0043186,CNP0205840,CNP0367767,CNP0382411,CNP0419015,CNP0277352,CNP0375912,CNP0367459,CNP0374057,CNP0374101,CNP0319450,CNP0127536,CNP0127919,CNP0199799,CNP0261177,CNP0366795,CNP0367051,CNP0111641,CNP0373526,CNP0119315,CNP0131634,CNP0335056,CNP0379924,CNP0204666,CNP0376899,CNP0086447,CNP0111765,CNP0158504,CNP0270826,CNP0356018,CNP0323437,CNP0368600,CNP0280201,CNP0015304,CNP0111367,CNP0346997,CNP0248406,CNP0129800,CNP0308754,CNP0115941,CNP0207906,CNP0125237,CNP0115989,CNP0382175,CNP0331482,CNP0012807,CNP0077141,CNP0007873,CNP0136065,CNP0087433,CNP0247371,CNP0273781,CNP0033333,CNP0004048,CNP0251810,CNP0062184,CNP0324501,CNP0152886,CNP0300366,CNP0205173,CNP0394250,CNP0070470,CNP0167302,CNP0144042,CNP0100214,CNP0128279,CNP0157605,CNP0351190,CNP0361115
C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C15H20N6O2S,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C18H21FN2O2S,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C17H20N2O6,C17H20N2O6,C17H20N2O6,C17H21ClN4O2,C22H20O4,C22H20O4,C17H20N2O6,C22H20O4,C22H20O4,C17H20N2O6,C17H20N2O6,C17H20N2O6,C17H20N2O6,C22H20O4,C22H20O4,C18H16N6O2,C17H20N2O6,C15H19F3N2O4,C17H20N2O6,C18H16N6O2,C16H25ClO6,C22H20O4,C18H16N6O2,C17H20N2O6,C17H20N2O6,C17H20N2O6,C18H24N2OS2,C22H20O4,C22H20O4,C20H17FN4O,C17H20N2O6,C15H19F3N2O4,C15H19F3N2O4,C18H16N6O2,C22H20O4,C20H18N3O3+,C20H18N3O3+,C22H20O4,C14H24N2O6S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fluorenes,Flavonoids,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC(=CC2=CC=C(O)C(=C2)CC=C(C)C)C(=C1)C=3C=CC(O)=CC3,OC1=CC=C2C(OC3C4=CC=C5OC=CC5=C4OCC23)=C1CC=C(C)C,OC1=CC=C2C(OCC3C4=CC=5C=COC5C=C4OC23)=C1CC=C(C)C,OC1=CC=C2C(OC3C4=CC=5C=COC5C=C4OCC23)=C1CC=C(C)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C21)=CC=CC=3C=CC=CC3OC,O=C1OC2=C(C=CC(OC3C(=O)CCCC3)=C2C)C(=C1)C=4C=CC=CC4,O=C(OC1=CC=C2C(OC(=CC=CC=3C=CC=CC3)C2=O)=C1)C(C)(C)C,O=C1OC2=CC=3OC=C(C3C=C2C(=C1)C=4C=CC(OC)=CC4)C(C)(C)C,O=C1OC2=CC=3OC=C(C=4C=CC(OC)=CC4)C3C=C2C(=C1)CCCC,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C(OC)=CC=CC4C3)C(C)(C)C,O=C1OC2=CC=3OC=C(C=4C=CC=C(OC)C4)C3C=C2C(=C1)CCCC,O=C1OC2=CC=C3C(=O)C(OC3=C2C(C1)CC(C)C)=CC=4C=CC=CC4,O=C(NC1=NC=CS1)C2CN3CCC2CC3CN4N=NC(=C4)CO,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(OC)=CC4)C2C)C(=C1)CCC,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC=C(OC)C4)C2C(=C1)CCC)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC=C(OC)C4)C2C)C(=C1)CCC,O=C1OC(=CC2=CC=C3OC(C)(C)CCC3=C2)C(=C1)C=4C=CC(O)=CC4,O=C1C=CC(=O)C2(C=CC(=C)C)C3C=C(C)CC12OC4=CC=C(O)C=C43,O=C(C=CC1=CC=C(O)C=C1)CC(=O)C2=CC=C3OC(C(=C)C)CC3=C2,O=C1C=CC(=O)C23C=4C(O)=CC=C(O)C4C(C=C(C)C2)C13C=CC(=C)C,O=C1C=C(OC=2C(C=CC(=C)C)=C(OC)C=C(OC)C12)C=3C=CC=CC3,O=C1OC2=C(C=CC(OC(C(=O)C=3C=CC=CC3)C)=C2C)C4=C1CCC4,O=C1OC2=CC(=CC(OC(C(=O)C=3C=CC=CC3)C)=C2C4=C1CCC4)C,O=C1OC2=C(C=C3C(OC=C3C=4C=CC=C(OC)C4)=C2C)C(=C1CC)C,O=C1OC2=C(C=C3C(OC=C3C=4C=CC(OC)=CC4)=C2C)C(=C1CC)C,O=C1OC=2C=C3OC=C(C=4C=CC(OC)=CC4)C3=CC2C(=C1C(C)C)C,O=C(OC=1C(=CC=C2OC(C=CC21)(C)C)C(=O)C=CC=3C=CC=CC3)C,O=C1OC2=C(C=CC=3OC(=O)CC(C4=CC=C(C=C4)C(C)C)C32)C(=C1)C,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C(OCC)=CC=CC4C3)C(C)C,O=C1C=2OC=C3C2C(C4=CC=5C(OC)=CC=C(OC)C5C=C14)(C)CCC3,O=C1C=2C=C(C(OC)=CC2OC(=C1C=3OC=4C=CC=CC4C3)C)CCC,O=C(NC1C(C=2SC=CC2)N(C)CCC1(O)C)C3=CC=C(F)C=C3,OC1=CC=C(C=C1)CC=2C(OC)=CC(O)=CC2C=CC=3C=CC=CC3O,OC1=CC=C(C=C1)CC=2C(O)=CC(OC)=CC2C=CC=3C=CC=CC3O,OC1=CC=C(C=C1)CC2=C(OC)C=C(O)C=3C=4C(O)=CC=CC4CCC32,OC1=CC=C(C=C1)CC2=C(O)C3=C(C=C2OC)CCC=4C=CC=C(O)C43,O=C1NC=2C=C(OC)C(OC)=CC2C(O)=C1C(=O)NCC3OCCC3,O=C1C2=C(O)C=3OCOC3C(=C2CCN1C)CNC(=O)C4OCCC4,O=C1OC=2C(O)=C(O)C=CC2C(=C1)CN3CCN(C(=O)OCC)CC3,O=C(NCC1OCC2=NC=C(C=3C=CC(Cl)=CC3)N2C1)NC(C)C,OC1=CC=C(C=C1)CC2=C(O)C=C3C(=C2OC)C=4C=CC(O)=CC4CC3,OC1=CC=C(C=C1)C2C3=CC=C(O)C=C3CCC4=CC(O)=C(OC)C=C42,O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)C(C)C,OC=1C=C(C=CC1C2=CC=C(C=3OC4=CC(OC)=C(OC)C=C4C32)C)C,O=C(OC=1C=CC=2C(=CC=C3C=C(OC(=O)C)C(=C(C=C)C32)C)C1C)C,O=C1C2=C(OCC(=O)N3CCOCC3)C=4OCOC4C=C2CCN1C,O=C(NC1C(OC=2C=CC=C3C=CC=NC23)OC(CO)C(O)C1O)C,O=C(O)CC(O)(C)CC(=O)NC(C(=O)O)CC1=CNC=2C=CC=CC21,O=C(OC)C1OC(N2C=C(C=3C=CC=CC32)CC(=N)O)C(O)C(O)C1,O=C(OC)C=1C=C(OCC=2C=CC=CC2)C=C(OCC=3C=CC=CC3)C1,O=C1C(=C(OC)C=C(C=2C=CC=CC2)C1(O)CC(=O)C)C=3C=CC=CC3,N#CC1=CC=CC(=C1)CN2CC(O)CC2C3=NC(=NO3)C=4N=CC=NC4,O=C1OCC2N1C3=CC=C(OC)C=C3CN(C(=O)CCC(=O)O)CC2,O=C(NC1=CC=CC(=C1)C(F)(F)F)NC2CC(COC)C(O)C2O,N#CCC=1C=2C=CC=CC2N(OC)C1C3OC(CO)C(O)C(O)C3O,O=C1C=C(NCCNC2=NC=NC3=C2C=NN3C)C(=O)C=4C=CC=CC14,O=C(OC)C(=CC1C(C(=O)O)C(O)(CCl)CCC1C(C)C)CO,O=C(OC1=CC=C2C(OC=C(C2=O)C=3C=CC=CC3)=C1)C4CCCCC4,O=C1C=C(NCCC2=NN(C=3N=CN=C(N)C32)C)C(=O)C=4C=CC=CC14,O=C(O)COCC(=O)N1CC2OCC(=O)N(CC=3C=CC=CC3)C2C1,O=C(OC)C=1N=C(C=C(C=CN2CCCC2C(=O)OC)C1)C(=O)OC,O=C(OCC1C2CCC(C2)C1(C)C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(NCCC1=CNC=2C=CC=CC21)CCCCC3SSCC3,OC1=CC=C(C=C1)CC=2C(OC)=CC(O)=C3C=4C=CC(O)=CC4CCC32,OC1=CC=C(C=C1)CC=2C(O)=CC(OC)=C3C=4C=CC(O)=CC4CCC32,N#CC1=CC=C(C=C1)CN2CCC(C3=NN=C(O3)C=4C=CC=CC4F)C2,O=C(OC)CCN1C(=O)N2CC3=CC(OC)=C(OC)C=C3CC2C1=O,O=C(NCC1(COC2=NC=C(C=C2)C(F)(F)F)CC(O)C(O)C1)C,O=C(NC1=CC=C(C=C1)C(F)(F)F)NC2CC(COC)C(O)C2O,O=C1C=C(NCCCN2C=NC=3C(=NC=NC32)N)C(=O)C=4C=CC=CC14,OC1=CC=C(C=CC2=CC=C(O)C(O)=C2CCC=3C=CC=CC3)C=C1O,O=C(C1=CC=CC(=C1)[N+](=O)[O-])CN2C=CC(C=C2)=[NH+]CC=3C=CC=CC3,O=C(C1=CC=C(C=C1)[N+](=O)[O-])CN2C=CC(C=C2)=[NH+]CC=3C=CC=CC3,O=C1C=CC(=O)C2CC3=C(CC4=C(C3)CC5C(=O)C=CC(=O)C5C4)CC12,O=C(OC)NC1CSC(CCCCC(=O)OC)C1NC(=O)OC
788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788,788
1.0,0.9754485664167155,0.9760307561887238,0.9755642380823317,0.9464350370294697,0.9872821135890336,0.9324599715576991,0.9414353855463249,0.9435176240407964,0.946868545060319,0.9436847254321978,0.9103880570769393,0.8551231912832785,0.8990538191186804,0.8984460649521286,0.8990874332257454,0.8657536297565961,0.8590102082332838,0.8495799096347884,0.8408588957004383,0.8641956166871325,0.9072600726676837,0.9016317133989311,0.8601033363924308,0.8600030922836194,0.853206159978407,0.8151653125070742,0.8750441150515348,0.846575407285276,0.8147363787864024,0.8410178959672324,0.7986554040999492,0.7974717421632965,0.7978711940609683,0.8020358574795589,0.8018505009303944,0.8119301191186691,0.8130545499375371,0.8222806193858542,0.7883257650709657,0.7878097832915494,0.7863035401875512,0.7789896115024331,0.7908628746465528,0.7717292238616384,0.7805727068588858,0.7751020961189906,0.76672565799438,0.7606241320481317,0.7544757940926607,0.7560318567423983,0.7474139959149574,0.763711940416186,0.7445839865048813,0.7536323265700153,0.7413029591841561,0.7459301257685772,0.7759430589607176,0.7399340863414897,0.7340609844286753,0.6861517359937741,0.6645146674435269,0.6403789510287645,0.6218167090861444,0.6228629803934204,0.5810472420370303,0.5938745896518148,0.5699175900612036,0.5646930573661758,0.5570714214723084,0.5474102128823131,0.4618468753199151,0.4618341502386489,0.45775105015076367,0.4619364122458856
1.0,0.8474651426776348,0.837161380659485,0.800346510221023,0.7936731095221196,0.7936731095221196,0.708692687524764,0.6321540014716676,0.5994228877219541,0.5981775088698432,0.5257501258621045,0.4407962161666798,0.4327621040230663,0.4292990575882123,0.4129149674387061,0.3907311141317686,0.3892642767915958,0.3819224761871405,0.3819224761871405,0.3503466211978413,0.3503466211978413,0.3409458308648026,0.3076004688340198,0.2766232336448611
InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3,InChI=1S/C18H29NO4/c1-6-13(2)11-14(3)9-7-8-10-17(22)19-16(12-20)18(5,23)15(4)21/h7-11,13,16,20,23H,6,12H2,1-5H3,(H,19,22),InChI=1S/C18H29NO4/c1-5-22-16-10-14(6-7-15(16)21-4)11-19-13-18(20)8-9-23-17(2,3)12-18/h6-7,10,19-20H,5,8-9,11-13H2,1-4H3,InChI=1S/C18H29NO4/c1-17-4-2-5-18(11-22-18)15(17)8-12-13(10-19-6-3-7-20)16(21)23-14(12)9-17/h12-15,19-20H,2-11H2,1H3,InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-13(16(20)21)14(11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21),InChI=1S/C21H27N2O/c1-4-13-11-23(3)19-10-16-14-7-5-6-8-18(14)22(2)21(16)20(23)9-15(13)17(19)12-24/h4-8,15,17,19-20,24H,9-12H2,1-3H3/q+1,InChI=1S/C18H29NO4/c1-10-12-5-7-18(3)8-6-13(19-14(20)9-22-4)11(2)15(18)16(12)23-17(10)21/h10-13,15-16H,5-9H2,1-4H3,(H,19,20),InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3,InChI=1S/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2/p+1,InChI=1S/C18H29NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,15-16,20H,4-8H2,1-3H3,(H,19,21)(H,22,23),InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,16H,2-6,9-14H2,1H3,(H,19,21),InChI=1S/C18H29NO4/c1-18(2)12-8-13(18)15(20)16(21)14(12)17(22)23-11-6-9-4-5-10(7-11)19(9)3/h9-16,20-21H,4-8H2,1-3H3,InChI=1S/C18H29NO4/c1-11(2)13-9-14(20)17(3)12(10-19(4)5)7-8-18(17,22)15(13)16(21)23-6/h9,11-12,15,22H,7-8,10H2,1-6H3,InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21),InChI=1S/C18H29NO4/c1-4-13(16(20)11-12(2)18(22)23-3)14-7-5-6-10-19-15(14)8-9-17(19)21/h12-15H,4-11H2,1-3H3,InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23),InChI=1S/C18H29NO4/c1-6-8-16(20)22-18(23-17(21)12(3)7-2)10-14-9-13(4)15(11-18)19(14)5/h7,13-15H,6,8-11H2,1-5H3,InChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3,InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3,InChI=1S/C18H29NO4/c1-10-13(15(20)22-17(4,5)6)11(2)19-12(3)14(10)16(21)23-18(7,8)9/h10,19H,1-9H3,InChI=1S/C19H25N5/c1-15-10-17(3)23(20-15)13-22(12-19-8-6-5-7-9-19)14-24-18(4)11-16(2)21-24/h5-11H,12-14H2,1-4H3
323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.20965840800005,323.209658408,323.21178990409004,323.209658408,323.20965840800005,323.209658408,323.21178990409004,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.2109958
CNP0367408,CNP0227846,CNP0121492,CNP0182213,CNP0161491,CNP0361829,CNP0399328,CNP0180404,CNP0030416,CNP0150918,CNP0239289,CNP0044269,CNP0431483,CNP0370201,CNP0328560,CNP0307321,CNP0068347,CNP0145562,CNP0346884,CNP0075129,CNP0075130,CNP0154114,CNP0022112,CNP0262781
C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C21H27N2O+,C18H29NO4,C18H29NO4,C18H29NO4,C21H27N2O+,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C19H25N5
nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives
O=C1OC2CC3(C)CCCC(C)C43OC4C2C1CNCCCO,O=C(C=CC=CC(=CC(C)CC)C)NC(CO)C(O)(C(=O)C)C,OC1(CNCC2=CC=C(OC)C(OCC)=C2)CCOC(C)(C)C1,O=C1OC2CC3(C)CCCC4(OC4)C3CC2C1CNCCCO,O=C([O-])C1CC2=C(CC1C(=O)OCC[NH+](C)C)C(C)(C)CCC2,O=C(O)C1CC2=C(CCCC2(C)C)CC1C(=O)OCCN(C)C,O=CC=C(C(=CCCC1OC(CNC(=O)C)C(O)CC1C)C)C,OCC1C2C(=CC)C[N+]3(C)C(C4=C(C=5C=CC=CC5N4C)CC13)C2,O=C1OC2C(CCC3(C)CCC(NC(=O)COC)C(C)C23)C1C,O=C(O)C1CCC(=CCC=C(C)C)CC1C(=O)OCCN(C)C,O=C(OC1CC2C(O)C(C)CC34N(CCCC13)CCCC24O)C,N=1C=CC=C(C1)C2CCCC[NH+]2CCOC3=CC=C4C(=C3)CCC4,O=C(NC(C(=O)O)C(C)CC)C1=CC(CC)CC2C(O)CCC12,O=C(NC1C(=O)OCC1)CC(=O)CCCC=CCCCCCC,O=C(OC1CC2N(C)C(CC2)C1)C3C(O)C(O)C4CC3C4(C)C,O=C(OC)C1C(=CC(=O)C2(C)C(CN(C)C)CCC12O)C(C)C,O=C([O-])C1C(C(=CC(C=C(C)C)C1C(=O)OCC[NH+](C)C)C)C,O=C(OC)C(C)CC(=O)C(CC)C1CCCCN2C(=O)CCC21,O=C(O)C(NC(=O)CC1CCC(=O)C1CC=CCC)CC(C)C,O=C(OC1(OC(=O)CCC)CC2N(C)C(C1)C(C)C2)C(=CC)C,O=C(OC1CC2N(C)C(C1)C(OC(=O)C(C)CC)C2)C(=CC)C,O=C1OC(CCCCN2CCCC2C3OC(=O)C(C)C3)CC1C,O=C(OC(C)(C)C)C1=C(NC(=C(C(=O)OC(C)(C)C)C1C)C)C,N1=C(C=C(N1CN(CC=2C=CC=CC2)CN3N=C(C=C3C)C)C)C
943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943
1.0,0.914271473561514,0.9228100292763589,0.8917693615324148,0.8874534315799939,0.8874534315799939,0.8435301991438456,0.8272512938687369,0.7854011374317007,0.7841759769803968,0.7453964739733479,0.7260424065060598,0.6958450264043854,0.6944812664651576,0.6879134039011485,0.6737607089683871,0.6725461183437847,0.6672787709336373,0.6682357983466249,0.6535182349403432,0.6529773973264871,0.6463208953859281,0.6285308043230993,0.616424940986414
1.0,0.9571332747346516,0.9431305754886812,0.9377867798635054,0.8945830215936547,0.8086717672297316,0.7820367242761573,0.7427552217601244,0.5866726747740051,0.5617417496967876,0.5341160000340639,0.4302057931113827,0.4194403797582069,0.2630926221530338
InChI=1S/C20H38O4/c1-7-10-17(8-2)11-15(4)13-20(9-3)14-16(5)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3,InChI=1S/C20H38O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h15-18H,6-14H2,1-5H3,(H,21,22),InChI=1S/C20H38O4/c1-7-10-16(8-2)11-15(4)13-20(5)14-17(9-3)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3,InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20(22)23)24-18(2)21/h19H,3-17H2,1-2H3,(H,22,23),InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(22)23-3)24-18(2)21/h19H,4-17H2,1-3H3,InChI=1S/C20H38O4/c1-2-3-4-5-8-11-17-14-18(17)12-9-6-7-10-13-20(23)24-16-19(22)15-21/h17-19,21-22H,2-16H2,1H3,InChI=1S/C20H38O4/c1-5-9-11-16(6-2)12-10-13-20(24,8-4)15-17(7-3)18(21)14-19(22)23/h10,13,16-18,21,24H,5-9,11-12,14-15H2,1-4H3,(H,22,23),InChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23),InChI=1S/C20H38O4/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17(23)20(19,5)24/h13-17,21-24H,6-12H2,1-5H3,InChI=1S/C20H38O4/c1-3-23-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)24-4-2/h3-18H2,1-2H3,InChI=1S/C20H38O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-24H,2-11,14-15H2,1H3,InChI=1S/C20H38O4/c21-18-14-10-9-12-16-19(22)15-11-7-5-3-1-2-4-6-8-13-17-20(23)24/h2,4,19,21-22H,1,3,5-18H2,(H,23,24),InChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3,InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.27700969599994,342.27700969599994,342.277009696,342.27700969599994,342.27700969599994,342.27700969599994
CNP0435029,CNP0214187,CNP0428795,CNP0404311,CNP0107022,CNP0435493,CNP0427953,CNP0290480,CNP0025240,CNP0255397,CNP0346696,CNP0332093,CNP0374379,CNP0346711
C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4
Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)CC1OOC(CC)(CC(C)CC(CC)CCC)CC1C,O=C(O)CC1OOC(CC)(CC(C)CC(CC)CCC)CC1CC,O=C(OC)CC1OOC(C)(CC(C)CC(CC)CCC)CC1CC,O=C(O)CC(OC(=O)C)CCCCCCCCCCCCCCC,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCCCCC1CC1CCCCCCC,O=C(O)CC(O)C(CC)CC(O)(C=CCC(CC)CCCC)CC,O=C(OC(CC(=O)O)CCCCCCCCCCCCC(C)C)C,OCCC(C)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(O)C,O=C(OCC)CCCCCCCCCCCCCCC(=O)OCC,OCCCCCCCC1C(O)CC(O)C1C=CC(O)CCCCC,O=C(O)CCCCC=CCCCCCCC(O)CCCCCCO,O=C(OC)CCCCCCCCCCCCCCCCC(=O)OC,O=C(O)CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O
1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432
0.8507847165448799,0.8100071809928229,0.8306402642462172,1.0,0.9376186859100765,0.8908644983434549,0.6296778105006736,0.9309153564906308,0.5208104848444687,0.9185296952589888,0.4831223884786289,0.5233658124470839,0.7828523115935705,0.602050204782956
1.0,0.990159510884717,0.9888358162711716,0.9851257660941536,0.9694935284896008,0.9576423329339934,0.909011233170236,0.8791669982652561,0.8430716430284426,0.8385633248735056,0.7862908651246167,0.7724705998015851,0.7256409983715397,0.7156469001268736,0.70679910545834,0.70679910545834,0.508549112568416
InChI=1S/C18H12O2/c1-15-7-3-4-8-16(2)10-6-12-18(20)14-13-17(19)11-5-9-15/h5-6,9-12H,1-2H3,InChI=1S/C13H12N2O4/c1-14-9(6-16)13(19)15-8(12(14)18)5-7-3-2-4-10(17)11(7)15/h2-5,9,16-17H,6H2,1H3,InChI=1S/C13H12N2O4/c1-7-12(8(2)16)15(17)13(14-7)9-3-4-10-11(5-9)19-6-18-10/h3-5,17H,6H2,1-2H3,InChI=1S/C12H17ClO4/c1-11(2,16)5-4-7-6-8(14)12(3,17)10(13)9(7)15/h4-6,9-10,15-17H,1-3H3,InChI=1S/C13H12N2O4/c1-19-11(16)7-15-13(18)10-6-14-12(17)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,17)(H,15,18),InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17),InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19),InChI=1S/C13H12N2O4/c1-2-15-11(16)7-10(12(15)17)14-9-6-4-3-5-8(9)13(18)19/h3-7,14H,2H2,1H3,(H,18,19),InChI=1S/C13H12N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,14-16H,1H3,InChI=1S/C13H12N2O4/c1-17-11-7-4-6-19-12(7)13(18-2)10(16)9(11)8-3-5-14-15-8/h3-6,16H,1-2H3,(H,14,15),InChI=1S/C13H12N2O4/c1-8(16)15-7-11(6-12(15)17)14-10-4-2-9(3-5-10)13(18)19/h2-6,14H,7H2,1H3,(H,18,19),InChI=1S/C18H12O2/c1-10-6-7-11-8-15-16(9-14(10)11)18(20)13-5-3-2-4-12(13)17(15)19/h2-6,8-9H,7H2,1H3,InChI=1S/C10H16N2O4S/c1-17-5-4-7(10(15)16)12-9(14)6-2-3-8(13)11-6/h6-7H,2-5H2,1H3,(H,11,13)(H,12,14)(H,15,16),InChI=1S/C11H11F3N2O2/c1-6-3-4-8(7(2)5-6)15-10(18)16-9(17)11(12,13)14/h3-5H,1-2H3,(H2,15,16,17,18),InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15),InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15),InChI=1S/C18H12O2/c19-17(14-8-2-1-3-9-14)18(20)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H
260.083729624,260.079706864,260.079706864,260.08153670400003,260.079706864,260.080849736,260.079706864,260.079706864,260.079706864,260.079706864,260.079706864,260.083729624,260.083077992,260.077262252,260.083077992,260.083077992,260.083729624
CNP0115810,CNP0163580,CNP0140697,CNP0171870,CNP0323820,CNP0074373,CNP0003318,CNP0245281,CNP0085926,CNP0394116,CNP0388815,CNP0310452,CNP0366156,CNP0258640,CNP0164352,CNP0364178,CNP0046427
C18H12O2,C13H12N2O4,C13H12N2O4,C12H17ClO4,C13H12N2O4,C10H13FN2O5,C13H12N2O4,C13H12N2O4,C13H12N2O4,C13H12N2O4,C13H12N2O4,C18H12O2,C10H16N2O4S,C11H11F3N2O2,C10H16N2O4S,C10H16N2O4S,C18H12O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,Carboxylic acids and derivatives,nan,nan,nan,nan
O=C1C#CC(=O)C=CC=C(C#CC#CC(=CC=C1)C)C,O=C1C2=CC=3C=CC=C(O)C3N2C(=O)C(N1C)CO,O=C(C1=C(N=C(C=2C=CC=3OCOC3C2)N1O)C)C,O=C1C=C(C=CC(O)(C)C)C(O)C(Cl)C1(O)C,O=C(OC)CNC(=O)C1=CNC(=O)C=2C=CC=CC21,O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2F,O=C(O)C1NC(C(=O)O)CC=2C=3C=CC=CC3NC21,O=C(O)C=1C=CC=CC1NC2=CC(=O)N(C2=O)CC,[O-][NH+]1C=2C=CC=C(OC)C2[NH+]([O-])C=3C=CC=C(O)C31,OC1=C(OC)C=2OC=CC2C(OC)=C1C3=NNC=C3,O=C(O)C1=CC=C(C=C1)NC2=CC(=O)N(C(=O)C)C2,O=C1C=2C=CC=CC2C(=O)C3=CC4=C(C=C13)C(=CC4)C,O=C(O)C(NC(=O)C1NC(=O)CC1)CCSC,O=C(NC(=O)C(F)(F)F)NC1=CC=C(C=C1C)C,O=C1NC2CS(=O)C(CCCCC(=O)O)C2N1,O=C(O)CCCCC1SCC2NC(=O)NC12O,O=C(C=1C=CC=CC1)C(=O)C2=CC=CC=3C=CC=CC32
665,665,665,665,665,665,665,665,665,665,665,665,665,665,665,665,665
0.9861819698063766,1.0,0.9959469465940353,0.9923653591822654,0.9869810990758264,0.9748359527284622,0.979058390118835,0.9323855084381365,0.9044203553966712,0.9154579951483102,0.8799178560988621,0.8763310407077053,0.8508289272965777,0.8337844507162208,0.8306483899411226,0.8305852388399341,0.7236161076337935
1.0,0.9295837678686006,0.9066463645844356,0.8668114260403708,0.8613652187566309,0.8388890008770578,0.8330899981930474,0.8299602995034732,0.8141114441639707,0.7983952116688999,0.7980239489812688,0.7876492525308342,0.7871265310734415,0.7772598711169475,0.7731278402895063,0.7655132826429315,0.7635648318051212,0.7479097249903041,0.7413838750980588,0.7353802192775551,0.7233333819922998,0.7224795887397684,0.7174573648440621,0.7152314348517907,0.7137307272971587,0.7129005119615474,0.7044669835515897,0.6992393762612763,0.694211168800595,0.6931443664000361,0.6881544112411433,0.6871567150988797,0.6866531579923507,0.6846390146914337,0.6632349390357088,0.6543377104961642,0.6456348658091025,0.627877332068867,0.6256571138396011,0.6229599169910487,0.620321567384874,0.6159779203183545,0.6120655860832901,0.573085826569486,0.5634206342838374,0.5591759692038547,0.5367508916403817,0.536445543739837,0.5352681300871339,0.5280527670425048,0.5171453734613992,0.5055968997743833,0.5054620394392739,0.505082559216772,0.5034998862064124,0.5021327765520501,0.465782357692026,0.4430528595923204,0.442022837121617,0.440953070686373,0.4021792424816466,0.392069201008718,0.3693210757247186,0.3087998090793871,0.2961015876333542,0.2847003155181106,0.2779901408303128,0.2713114211281232,0.2336036317998924
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CNP0329196,CNP0203105,CNP0396457,CNP0396019,CNP0366026,CNP0185547,CNP0042232,CNP0036493,CNP0209600,CNP0360369,CNP0126428,CNP0332036,CNP0324463,CNP0115986,CNP0248621,CNP0412058,CNP0261214,CNP0372652,CNP0187939,CNP0054946,CNP0327201,CNP0396423,CNP0411959,CNP0167433,CNP0400975,CNP0338606,CNP0162068,CNP0229597,CNP0409898,CNP0396642,CNP0160869,CNP0359945,CNP0376657,CNP0264547,CNP0433234,CNP0238341,CNP0055560,CNP0175291,CNP0182532,CNP0213009,CNP0296093,CNP0321240,CNP0340348,CNP0405783,CNP0322653,CNP0429188,CNP0272677,CNP0109266,CNP0433824,CNP0176202,CNP0406105,CNP0158097,CNP0232427,CNP0176537,CNP0254654,CNP0191706,CNP0354508,CNP0409876,CNP0303536,CNP0169428,CNP0167587,CNP0093059,CNP0278015,CNP0115458,CNP0330367,CNP0222734,CNP0331624,CNP0074307,CNP0334323
C26H30N2O7,C25H29F3O6,C28H26N4O4,C28H26N4O4,C28H26N4O4,C26H30N2O7,C25H27FN4O5,C26H30N2O7,C25H28N3O7-,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C26H30N2O7,C27H30O8,C25H28N3O7-,C28H26N4O4,C28H26N4O4,C28H26N4O4,C28H26N4O4,C25H28N3O7-,C27H30O8,C27H30O8,C28H26N4O4,C28H26N4O4,C27H30O8,C26H30N2O7,C26H30N2O7,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C22H32N3O7S-,C30H30N2O2S,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C26H30N2O7,C28H26N4O4,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C27H30O8,C27H30O8,C28H26N4O4,C27H30O8,C28H26N4O4,C28H26N4O4,C27H30O8,C27H30O8,C26H30N2O7,C24H34O8S,C24H34O8S,C28H26N4O4,C27H30O8,C27H31ClN2O4,C27H30O8,C20H34O13,C24H34O8S,C24H34O8S,C25H32F2O5S,C26H30N2O7
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Tannins,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Furopyrans,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC=2C=C3OC=C(C3=CC2C(=C1CC(=O)NCCC(=O)NCC4CCC(C(=O)O)CC4)C)C,O=C(OCC=C(C)C1OOC2(C=CC(=O)C(C)(C)C2C1)C)C(OC)(C=3C=CC=CC3)C(F)(F)F,O=C(OC)CC(C1=CC=C2N=CC=NC2=C1)C3=C(O)C=C(N(C3=O)CCC4=CNC=5C=CC=CC54)C,O=C(NCCC1=CNC=2C=CC=CC21)CC(C3=CC=C(OC)C=C3)C4=C(O)N=C5C=CC=CN5C4=O,C(#CC1C2=C(OC)C=3OCOC3C=C2CCN1C)COC4=CC=C(C=C4N5N=C6C=CC=CC6=N5)C,O=C1C=C(OC(=C1O)C(C2=CC=C(O)C(OC)=C2)CC(=O)NCC(C=3OC=CC3)N4CCCC4)C,O=C(C=1C=CC=C(F)C1)N2CCN(C(=O)C3=CC=C(OC)C=C3)C(C(=O)NC4C(=O)NCCC4)C2,O=C(OCC)N1CCN(CC2=C(O)C=C(C=3C(=O)C(OC32)=CC=4C=CC=C(OC)C4OC)C)CC1,O=C1OC=2C(=CC3=C(OC4=C3CCCC4)C2C)C(=C1CC(=O)NC(C(=O)[O-])CCCNC(=O)N)C,O=C1OC2=CC(OCC(=O)OCCCC)=CC(OCC(=O)OCCCC)=C2C(=C1)C=3C=CC=CC3,O=C(OCCCC)COC=1C=C2OC(=CC(=O)C2=C(OCC(=O)OCCCC)C1)C=3C=CC=CC3,OC1=C(OC)C=C(C=C1OC)C2OC3=CC(=CC(OC)=C3OC2CO)CCC4=CC=C(OC)C=C4,O=C(OC1C(=CC2OC(=O)C(=C)C2C(OC(=O)C3(OC3C)C)CC4(OC4C1)C)C)C=5C=CC=CC5,O=C1N2C(C3=CC(OC)=CC=C3OC)C=4NC=5C=CC=CC5C4CC2C(=O)N(CC=6C=NC=CC6)C1,O=C(OC(CC1=CC=C(O)C=2C(=O)C3=C(OC21)C=C(C=4OCC(C(=C)C)C(O)C43)C)C(O)(C)C)C,O=C1C=2C=CC=CC2C3N1C=4C=CC=CC4C(=O)N3CC(=O)N5CCN(C6=CC=C(OC)C=C6)CC5,O=C1C(=COC=2C=C3OC(C=CC3=C(OC)C12)(C)C)C=4C=CC(OCC(O)C(O)(C)C)=C(OC)C4,O=C(OCC)C=1OC=2C(=CC=C(O)C2CN3CCN(C)CC3)C(=O)C1C=4C=CC(OC)=C(OC)C4,OC1=CC(=CC(OC)=C1C2=C(OC)C=C(C=C2OC)C3OOC3CO)CCC=4C=CC=C(OC)C4,O=C1OC2=CC=3OC4=C(C3C=C2C(=C1CCC(=O)NC(C(=O)[O-])CCCNC(=O)N)C)CCCC4,O=C1C=2C=CC=CC2C3=NC=CC=4C=5C=C(OC(C(=O)NCCCN6C(=O)CCC6)C)C=CC5N1C34,O=C1C=CC=C2N1CC3CN(CC2C3)C(C(=O)O)C4=CNC=5C=CC(=CC54)NC(=O)C=6C=CC=CC6,O=C1NC=2C=CC(OC)=CC2C=C1C3C4=CN(C=5C=CC=C(NC6=C3C(=O)N(C(=O)C)C6)C54)C(C)C,O=C1NC=2C=C(OC)C=CC2C=C1C3C4=CN(C=5C=CC=C(NC6=C3C(=O)N(C(=O)C)C6)C54)C(C)C,O=C1C(=C([O-])N=C([O-])N1CCC2=CC=C(OC)C(OC)=C2)C3C4=CC(OC)=C(OC)C=C4CC[NH2+]3,O=C(OC1C=2C=C(OC)C(OC)=CC2C3=C(OC)C(OC)=CC=C3CC4C(=O)OCC14)C(=CC)C,O=C1C=C(OC=2C=C3OC(C)(CC4CCCCC4)C(O)CC3=C(O)C12)C(O)C=5C=C(O)C=C(O)C5,OC(C1=NC=C(OC)C=2C=3C=CC=C(OC)C3NC12)CC(OC)C4=NC=CC=5C=6C=CC=CC6NC45,O=C1NC(C(=O)NC=2C=CC=CC12)CC(=O)NCCC3=CNC=4C=CC(OCC=5C=CC=CC5)=CC43,OC=1C=C(C=C(OC)C1OC2=C(OC)C=C(C=C2OC)C3OC3CO)CCC=4C=CC=C(OC)C4,O=C1OC=2C=C3OC=C(C3=CC2C(=C1CCC(=O)N4CCCC(C(=O)NCCCC(=O)O)C4)C)C,O=C(NCC1=CC=C(OC)C(OC)=C1)COC2=CC=C3C(OC4(CC3=O)CCN(C(=O)C)CC4)=C2,O=C(NC1=CC=C2OCOC2=C1)C(NC(=O)C3NCC=4C=CC=CC4C3)CC5=CNC=6C=CC=CC65,O=C(OC1C2=CC=3OCOC3C(OC)=C2C=4C(OC)=C5OCOC5=CC4CC(C)C1C)C(=CC)C,O=C1NCC=2C1=C3C=4C=CC=CC4N(C3=C5NC=6C=CC=CC6C52)C7OC(C)C(O)C(NC(=O)C)C7,O=C1OC(C2=CC(=O)C3(C)C(CCC(C(=O)C4=COC=C4)(C)C53OC5C(=O)OC)C2(C=C1)C)(C)C,O=C([O-])C(NC(=O)C1CCN(C(=O)C(NS(=O)(=O)C2=CC=C(C=C2)C)C(C)C)CC1)C(O)C,O=C1C2=C(N=CN1CC=3C=CC=CC3)SC4=C2C5(C)CCC6C7=CC=C(OC)C=C7CCC6C5C4,O=C(OC1C2=CC=3OCOC3C=4OCC5(C(=O)C(OC)=C(OC)C=C5CC(C)C1C)C42)C(=CC)C,O=C1OC2C(OC34OC5(C(=CC=C6C(=COC6(C)C)C5)C3=O)CCC7(C(=O)C(O)(C)C2C47)C)C1C,O=C(OC1C2=CC=3OCOC3C=4OCC5(C(OC)=C(OC)C(=O)C=C5CC(C)C1C)C42)C(=CC)C,O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C,O=C1C(=C(O)C=CC=CC)C2C3(OC4(O)C5(OC3(O)C1C5C(=C(O)C=CC=CC)C(=O)C24C)C)C,O=C1C=C(OC(=C1O)C(C2=CC=3C=CC(OC)=CC3N(C2=O)C)CC(=O)OC)CN4CCCCC4,O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC5C(O)C(NC)C8OC)C,O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC5CC(N(O)C)C8OC)C,O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=C(C(O)=C(C3)CC=C(C)CO)CC=C(C)C,O=C1NCC2=C1C=3C4=CC(O)=CC=C4N5C3C6=C2C7=CC=CC=C7N6C8(OC5CC(NC)C8OC)C,O=C1OC(C2=COC=C2)C3(C(=C1)C4(O)C=C5C(=O)C(C)C(CC(=O)OC)C(C)(C)C5C(C4=O)C3)C,O=C1OC(C2=COC=C2)C3(C(=C1)C4(OC5=CC(=O)C(C)(C)C(CC(=O)OC)C5(C4=CC3O)C)C)C,O=C1OC(C2=COC=C2)C3(C(=C1)C4(C(OC5=CC(=O)C(C)(C)C(CC(=O)OC)C54C)=C)CC3O)C,O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=C(O)C7N6C8(OC5CC(NC)C8OC)C,O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=C(C(O)=C(C3)CC(O)C(=C)C)CC=C(C)C,O=C1NC(O)C=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC5CC(NC)C8OC)C,O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC)OC5CC(NC)C8OC,O=C1OC2C(OC34OC5(C(=CC=C6C(=COC6(C)C)C5)C3=O)CCC7(C(=O)C(C)C2C47)C)C1(O)C,O=C1OC(=CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3(O)CC12)(C)C)C=5C=CC(O)=C(OC)C5,O=C1C=C2OC3=C(C(=O)C)C(O)=C(C(O)=C3C2(C(=O)C1=C(NCC(=O)NC4CCCCC4)C)C)C,O=C1OC=C(C=C1)C2CCC3(O)C4CCC5CC(OS(=O)(=O)O)CCC5(CO)C4CCC23C,O=C1OC=C(C=C1)C2CCC3(O)C4CCC5(O)CC(OS(=O)(=O)O)CCC5(C)C4CCC23C,O=C(N)C1=CC=C(C=C1)NC(=O)CCCCCN2C(=O)C=3C=CC=CC3N4C(=O)C=5C=CC=CC5C42,O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCC2=CC(O)=C(O)C(OCC=3C=CC=C(O)C3)=C2,O=C1OC=2C=C(OCC(=O)N3CCCC4=CC5CC(CN6CCCCC65)C43)C(Cl)=CC2C(=C1)C,O=C1C(=CC2C1(O)C(O)C3(OC3C4C5OC6(OC5(C(=C)C)CC(C)C24O6)C=7C=CC=CC7)CO)C,O=C(O)CC(C(=CC)COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)COC,O=C1OC=C(C=C1)C2CC(O)C3C4CCC5CC(OS(=O)(=O)O)CCC5(C)C4CC(O)C23C,O=C1OC=C(C=C1)C2C(O)CC3(O)C4CCC5CC(OS(=O)(=O)O)CCC5(C)C4CCC23C,O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)CC)(C(=O)SC)C4(C)CC(O)C32F)C,O=C(O)C=1C(O)=CC=C2OC(=NC21)CC3OC4(OC(C(C(=O)C5=CC=CN5)C)C(C)CC4)CCC3
678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678,678
1.0,0.964360019866946,0.9416984273562525,0.9237281689366168,0.9213553729968499,0.9141141953416265,0.9012879867340875,0.9144868475123149,0.9033232147321465,0.8961044272953854,0.8926570415236864,0.9364499856126914,0.9044227524999318,0.8764087615967028,0.9105700282489608,0.8598254863840983,0.8779329599796347,0.867210969307344,0.8728092432731376,0.8602110778216449,0.8372450501308579,0.8431893495897682,0.8383945907149712,0.8375414994069165,0.8352507016481894,0.8660312670644433,0.8692207303271361,0.8365803185225407,0.8305188722820775,0.8617143599440216,0.8311777382950718,0.8548989957779491,0.826998338682197,0.8490066083029428,0.8053788098401449,0.8190178784888135,0.7917041828921113,0.7922076486439853,0.8257638901402069,0.8129905394133731,0.8313096386865401,0.7982285989995452,0.7963049808585444,0.7694222536080813,0.75223758011552,0.7496648259873917,0.7561907591143248,0.7400703436991627,0.7515877429400747,0.7518606679373883,0.7453360090812426,0.723271610519468,0.7444582237630817,0.720507739493164,0.7200546254372647,0.7472978335544598,0.7242231619907472,0.7110465203062252,0.6885719459004962,0.6880197775266623,0.6619296513937257,0.7176090607483591,0.6588480208111184,0.6339177706178305,0.6123279889984037,0.6034260957751116,0.6020829449747587,0.5914493036737998,0.5901850464774092
1.0,0.9959032675773573,0.8397789312036852,0.72106061935757,0.4045974275393326,0.4045974275393326,0.4045974275393326,0.3432755964646907,0.0681881891512229
InChI=1S/C35H48N2O13/c1-5-6-7-8-9-16-29(43)47-20-13-12-14-25(40)31(45)33-34(50-35(46)36-23(3)38)32-26(48-32)19-18-22(2)21-28(42)37(24(4)39)27(41)15-10-11-17-30(44)49-33/h10-12,14-15,17,21,25-26,31-34,40,45H,5-9,13,16,18-20H2,1-4H3,(H,36,38,46),InChI=1S/C35H48N2O13/c1-5-6-7-8-9-13-30(44)47-20-19-25(40)16-17-26(41)32-34(50-35(46)36-23(3)38)33-27(48-33)18-15-22(2)21-29(43)37(24(4)39)28(42)12-10-11-14-31(45)49-32/h10-12,14,16-17,21,25-27,32-34,40-41H,5-9,13,15,18-20H2,1-4H3,(H,36,38,46),InChI=1S/C35H44N8O8/c1-18(2)29(36)34(49)42-27(13-21-15-38-25-7-5-4-6-24(21)25)32(47)40-26(12-20-8-10-23(45)11-9-20)31(46)41-28(14-22-16-37-17-39-22)33(48)43-30(19(3)44)35(50)51/h4-11,15-19,26-30,38,44-45H,12-14,36H2,1-3H3,(H,37,39)(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,50,51),InChI=1S/C40H48O11/c1-21-22(2)40(28-12-16-33(36(20-28)48-8)50-24(4)38(44)26-10-14-31(45-5)34(18-26)46-6)51-39(21)27-11-15-32(35(19-27)47-7)49-23(3)37(43)25-9-13-29(41)30(42)17-25/h9-24,37-44H,1-8H3,InChI=1S/C39H48N2O10/c1-16-11-21-31(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)30-22(33(21)44)12-20(25-13-23(40(7)8)32(43)17(2)48-25)29(34(30)45)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43,45,47H,13,15H2,1-10H3,InChI=1S/C39H48N2O10/c1-16-11-21-30(36-28(16)24(43)14-27(50-36)39(6)19(4)51-39)35(46)31-23(42)12-20(26-15-38(5,41(9)10)37(47)18(3)49-26)29(32(31)34(21)45)25-13-22(40(7)8)33(44)17(2)48-25/h11-12,14,17-19,22,25-26,33,37,42,44,47H,13,15H2,1-10H3,InChI=1S/C39H48N2O10/c1-16-11-22-30(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)31-29(34(22)45)20(25-13-23(40(7)8)32(43)17(2)48-25)12-21(33(31)44)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43-44,47H,13,15H2,1-10H3,InChI=1S/C33H52O16/c1-16-9-19(34)12-31(3,4)33(16,42)8-7-17(2)48-29-26(38)25(37)24(36)22(49-29)13-45-30-27(39)32(41,15-47-30)14-46-28(40)18-10-20(43-5)23(35)21(11-18)44-6/h10-11,16-17,19,22,24-27,29-30,34-39,41-42H,7-9,12-15H2,1-6H3,InChI=1S/C34H56O11S2/c1-8-12-34-41-26-15-24-22-10-9-21-14-25(43-46(35,36)37)27(44-47(38,39)40)17-31(21,6)23(22)11-13-30(24,5)29(26)32(7,45-34)28(42-34)18-33(19(2)3)16-20(33)4/h19-29H,8-18H2,1-7H3,(H,35,36,37)(H,38,39,40)
704.315639596,704.315639596,704.328210368,704.319662356,704.330895736,704.330895736,704.330895736,704.3255355839999,704.3264046120001
CNP0180370,CNP0182489,CNP0104754,CNP0223703,CNP0043199,CNP0168650,CNP0340133,CNP0331694,CNP0018550
C35H48N2O13,C35H48N2O13,C35H44N8O8,C40H48O11,C39H48N2O10,C39H48N2O10,C39H48N2O10,C33H52O16,C34H56O11S2
Macrolactams,Macrolactams,nan,nan,nan,nan,Anthracenes,nan,nan
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673,673,673,673,673,673,673,673,673
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CNP0272213,CNP0132494,CNP0363001,CNP0140798,CNP0146439,CNP0128456,CNP0289098,CNP0122562,CNP0120326,CNP0325524,CNP0426953,CNP0429082,CNP0252351,CNP0002464,CNP0237572,CNP0341839,CNP0274502,CNP0318372,CNP0110718,CNP0109913,CNP0236037,CNP0185175,CNP0405136,CNP0282038,CNP0181578,CNP0241665,CNP0173502,CNP0412359,CNP0176395,CNP0239372,CNP0293391,CNP0314840,CNP0184654,CNP0192950,CNP0139420,CNP0111431,CNP0288301,CNP0308301,CNP0185244,CNP0281273,CNP0179855,CNP0142540,CNP0280645,CNP0134760,CNP0167464,CNP0303179,CNP0138563,CNP0304021,CNP0342404,CNP0222324,CNP0113446,CNP0136909,CNP0315810,CNP0174394,CNP0113872,CNP0115706,CNP0399087,CNP0158278,CNP0178911,CNP0106641,CNP0296345,CNP0402642,CNP0358991,CNP0159534,CNP0076354,CNP0104267,CNP0127917,CNP0222962,CNP0311007,CNP0271283,CNP0174741,CNP0261843,CNP0222724,CNP0116004,CNP0264244,CNP0158925,CNP0312708,CNP0316947,CNP0076912,CNP0155131,CNP0423928,CNP0345508,CNP0231325,CNP0429515,CNP0355194,CNP0357809,CNP0145464,CNP0220701,CNP0220861,CNP0236378,CNP0143509,CNP0423258,CNP0237846,CNP0248774,CNP0273254,CNP0228058,CNP0239592,CNP0150466,CNP0266996,CNP0173921,CNP0206036,CNP0076763,CNP0261748,CNP0162376,CNP0150152,CNP0205010,CNP0201155,CNP0218120,CNP0165323,CNP0212624,CNP0409826,CNP0297948,CNP0231415,CNP0125750,CNP0430110,CNP0256802,CNP0161569,CNP0124824,CNP0337357,CNP0410850,CNP0252968,CNP0194232,CNP0327579,CNP0230466,CNP0184998,CNP0164446,CNP0179091,CNP0309338,CNP0218482,CNP0311911,CNP0422169,CNP0326952,CNP0428008,CNP0398648,CNP0275748,CNP0238267,CNP0291067,CNP0155796,CNP0209076,CNP0291462,CNP0398898,CNP0370662,CNP0187345,CNP0348447,CNP0304126,CNP0323662,CNP0076601,CNP0166308,CNP0076587,CNP0279049,CNP0242302,CNP0334933,CNP0075035,CNP0111458,CNP0021127,CNP0243176,CNP0156851,CNP0266468,CNP0318487,CNP0312090,CNP0172364,CNP0407029,CNP0397200,CNP0278147,CNP0181301,CNP0246361,CNP0324286,CNP0325963,CNP0256472,CNP0167703,CNP0230327,CNP0280493,CNP0284751,CNP0270263,CNP0121252,CNP0269062,CNP0112968,CNP0180240,CNP0329187,CNP0193599,CNP0244807,CNP0435103,CNP0153296,CNP0156479,CNP0168787,CNP0285652,CNP0264851,CNP0023595,CNP0360301,CNP0248422,CNP0111345,CNP0211469,CNP0263366,CNP0304841,CNP0138497,CNP0145863,CNP0234088,CNP0256339,CNP0360216,CNP0326017,CNP0108097,CNP0275349,CNP0424948,CNP0220902,CNP0249828,CNP0166195,CNP0119765,CNP0187227,CNP0241761,CNP0270066,CNP0189910,CNP0094352,CNP0246486,CNP0204133,CNP0249573,CNP0423978,CNP0177437,CNP0411866,CNP0310942,CNP0261866,CNP0105050,CNP0076595,CNP0277320,CNP0305340,CNP0266420,CNP0223595,CNP0200329,CNP0196304,CNP0269486,CNP0383710,CNP0076008,CNP0204746,CNP0160564,CNP0335629,CNP0374152,CNP0309470,CNP0211580,CNP0334308,CNP0358865,CNP0114688,CNP0244313,CNP0218892,CNP0179258,CNP0204281,CNP0304935,CNP0124146,CNP0128317,CNP0326447,CNP0077016,CNP0175037,CNP0367077,CNP0287727,CNP0281700,CNP0221860,CNP0135408,CNP0213685,CNP0223144,CNP0222742,CNP0235138,CNP0242267,CNP0380865,CNP0384243,CNP0308752,CNP0318588,CNP0253475,CNP0245691,CNP0168704,CNP0180360,CNP0112914,CNP0326445,CNP0308331,CNP0303211,CNP0390389,CNP0199575,CNP0174257,CNP0196878,CNP0170529,CNP0284848,CNP0244759,CNP0316140,CNP0193837,CNP0309740,CNP0111998,CNP0076303,CNP0399470,CNP0185754,CNP0152108,CNP0255144,CNP0190786,CNP0333521,CNP0226133,CNP0297167,CNP0152159,CNP0298376,CNP0191754,CNP0182770,CNP0111263,CNP0168171,CNP0170128,CNP0317616,CNP0246975,CNP0108762,CNP0244853,CNP0139916,CNP0170199,CNP0126984,CNP0217791
C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids
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1.0
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
CCMSLIB00003135614
Coumarins and derivatives
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
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CNP0165671,CNP0114252,CNP0300172,CNP0280431,CNP0258816,CNP0272572,CNP0304264,CNP0421565,CNP0152263,CNP0327767,CNP0263143,CNP0419367,CNP0003065,CNP0209126,CNP0434027,CNP0331325,CNP0116130,CNP0086325,CNP0240730,CNP0243489,CNP0120534,CNP0205208,CNP0158901,CNP0193333,CNP0274342,CNP0138739,CNP0122170,CNP0315984,CNP0137447,CNP0285718,CNP0202335,CNP0358488,CNP0231576,CNP0204779,CNP0315807,CNP0174503,CNP0396635,CNP0131075,CNP0157835,CNP0284548,CNP0180099,CNP0143222,CNP0414376,CNP0207814,CNP0155966,CNP0436052,CNP0250370,CNP0384100,CNP0215936,CNP0163231,CNP0227111,CNP0072274,CNP0232954,CNP0325693,CNP0392586,CNP0279354,CNP0287848,CNP0306866,CNP0294173,CNP0297679,CNP0222261,CNP0128446,CNP0253092,CNP0250042,CNP0192242,CNP0213042,CNP0176800,CNP0156094,CNP0272102,CNP0170001,CNP0164178,CNP0208808,CNP0207793,CNP0244506,CNP0215323,CNP0104123,CNP0298143,CNP0188742,CNP0278288,CNP0137232,CNP0333559,CNP0317476,CNP0242481,CNP0270855,CNP0199356,CNP0173400,CNP0351673,CNP0215648,CNP0215353,CNP0136958,CNP0282193,CNP0318945,CNP0108751,CNP0343555,CNP0176516,CNP0231665,CNP0298620,CNP0311556,CNP0291900,CNP0222200,CNP0253771,CNP0288092,CNP0144315,CNP0425668,CNP0218103,CNP0124560,CNP0176998,CNP0135346,CNP0434123,CNP0342234,CNP0276867,CNP0256646,CNP0291680,CNP0378556,CNP0360619,CNP0072273,CNP0322564,CNP0211106,CNP0356043,CNP0124190,CNP0109835,CNP0361856,CNP0073292,CNP0431013,CNP0295254,CNP0323396,CNP0119745,CNP0337992,CNP0191493,CNP0352194,CNP0215633,CNP0169154,CNP0181205,CNP0103566,CNP0147126,CNP0122575,CNP0267771,CNP0204339,CNP0198594,CNP0306077,CNP0128254,CNP0382638,CNP0311383,CNP0130571,CNP0214268,CNP0295018,CNP0170067,CNP0364617,CNP0356905,CNP0191367,CNP0121640,CNP0226731,CNP0217516,CNP0159192,CNP0303121,CNP0320575,CNP0357825,CNP0329694,CNP0393724,CNP0110293,CNP0223937,CNP0334810,CNP0207430,CNP0278815,CNP0122006,CNP0315946,CNP0220484,CNP0151764,CNP0180281,CNP0305111,CNP0142724,CNP0128051,CNP0118266,CNP0396468,CNP0259459,CNP0103296,CNP0274970,CNP0124050,CNP0246011,CNP0264151,CNP0362760,CNP0215657,CNP0110915,CNP0146949,CNP0138081,CNP0286021,CNP0125262,CNP0192811,CNP0226151,CNP0423784,CNP0304589,CNP0218507,CNP0182823,CNP0209781,CNP0320641,CNP0119861,CNP0087190,CNP0273468,CNP0205773,CNP0248843,CNP0230751,CNP0106445,CNP0147278,CNP0210291,CNP0189164,CNP0228364,CNP0304652,CNP0433299,CNP0434549,CNP0078038,CNP0324884,CNP0120738,CNP0329459,CNP0124061,CNP0121254,CNP0146223,CNP0235002,CNP0171556,CNP0283846,CNP0224014,CNP0425389,CNP0289524,CNP0417573,CNP0356322,CNP0193510,CNP0334640,CNP0331841,CNP0232470,CNP0158073,CNP0114263,CNP0127031,CNP0282214,CNP0268346,CNP0245145,CNP0118687,CNP0282118,CNP0117269,CNP0137462,CNP0203614,CNP0278177,CNP0209597,CNP0278226,CNP0232896,CNP0161890,CNP0203463,CNP0221869,CNP0104864,CNP0276056,CNP0105961,CNP0369606,CNP0233218,CNP0169505,CNP0170605,CNP0171791,CNP0334893,CNP0112488,CNP0166120,CNP0430159,CNP0191834,CNP0194212,CNP0245285,CNP0300782,CNP0107080,CNP0372090,CNP0258996,CNP0232781,CNP0255721,CNP0323402,CNP0279155,CNP0136102,CNP0202874,CNP0131663,CNP0367279,CNP0194240,CNP0126743,CNP0242903,CNP0198045,CNP0198978,CNP0283088,CNP0224043,CNP0283628,CNP0210859,CNP0103798,CNP0316166,CNP0131406,CNP0269591,CNP0246564,CNP0168387,CNP0072979,CNP0191787,CNP0017514,CNP0072091,CNP0144457,CNP0320795,CNP0109190,CNP0357353,CNP0215298,CNP0332694,CNP0285762,CNP0215077,CNP0279263,CNP0273549,CNP0278820,CNP0196973,CNP0171433,CNP0102757,CNP0202391,CNP0411324,CNP0199215,CNP0229232,CNP0366133,CNP0282717,CNP0266934,CNP0326589,CNP0247063,CNP0240386,CNP0268359,CNP0350513,CNP0327606,CNP0209332,CNP0267303,CNP0075362,CNP0277513,CNP0202490,CNP0323063,CNP0218881,CNP0137542,CNP0250458,CNP0173821,CNP0131941,CNP0313137,CNP0123971,CNP0017761,CNP0067053,CNP0167947,CNP0173259,CNP0150525,CNP0267642,CNP0425552,CNP0193646,CNP0206811,CNP0145423,CNP0253506,CNP0206391,CNP0399316,CNP0229666,CNP0145370,CNP0108064,CNP0103077,CNP0210510,CNP0183711,CNP0367657,CNP0245728,CNP0313626,CNP0242011,CNP0168227,CNP0231338,CNP0258244,CNP0303701,CNP0141147,CNP0072686,CNP0295257,CNP0258428,CNP0162912,CNP0423139,CNP0403633,CNP0321417,CNP0179514,CNP0326135,CNP0342255,CNP0166006,CNP0169246,CNP0289185,CNP0310178,CNP0137182,CNP0180423,CNP0194976,CNP0258389,CNP0106003,CNP0406230,CNP0302893,CNP0243172,CNP0264887,CNP0360576,CNP0365250,CNP0277011,CNP0368032,CNP0315568,CNP0223204,CNP0278630,CNP0277725,CNP0152704,CNP0164322,CNP0211428,CNP0171867,CNP0242548,CNP0145068,CNP0104375,CNP0256309,CNP0419738,CNP0228444,CNP0242091,CNP0263404,CNP0333896,CNP0219435,CNP0417686,CNP0194332,CNP0425655,CNP0191286,CNP0322890,CNP0161955,CNP0247116,CNP0230727,CNP0240614,CNP0256397,CNP0161851,CNP0195986,CNP0429100,CNP0269476,CNP0359229,CNP0163963,CNP0297640,CNP0125667,CNP0279487,CNP0326201,CNP0346210,CNP0326682,CNP0136011,CNP0203497,CNP0293552,CNP0425862,CNP0076927,CNP0094894,CNP0325868,CNP0398027,CNP0231994,CNP0265753,CNP0227218,CNP0265951,CNP0426450,CNP0286065,CNP0229120,CNP0310733,CNP0244092,CNP0260408,CNP0110606,CNP0185521,CNP0381082,CNP0203061,CNP0106941,CNP0328348,CNP0426482,CNP0202579,CNP0237428,CNP0314562,CNP0311721,CNP0177503,CNP0129041,CNP0394193,CNP0195655,CNP0338292,CNP0170410,CNP0323748,CNP0116838,CNP0307842,CNP0234778,CNP0176650,CNP0221735,CNP0270107,CNP0276131,CNP0002791,CNP0432953,CNP0121457,CNP0179635,CNP0127810,CNP0434905
C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C13H20N3O+,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2
nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,Phenol esters,nan,nan,Benzene and substituted derivatives,nan,nan
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1.0
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
CCMSLIB00003135515
Coumarins and derivatives
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
799
1.0
1.0
InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)
CCMSLIB00000854569
Hydroxy acids and derivatives
CC1(C)CCCC2(C)\C=C(/C(O)CC12)C(O)=O
800
1.0
1.0
InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
CCMSLIB00004694549
Benzene and substituted derivatives
COC(=O)c1c(C)cc(O)cc1O
895
1.0
1.0
InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3
CCMSLIB00004692173
Organooxygen compounds
CC(=O)c1ccc(O)c(CC=C(C)C)c1
1095
1.0
1.0,0.9627994287624364,0.9537606721690964,0.9019063177333974,0.8991388641071525,0.8908458233713564,0.8793315600097635,0.8778366066626876,0.8774249236688327,0.8688661777243913,0.8492493500090137,0.8432289107071806,0.838553967725198,0.8384856910418309,0.8373628643177644,0.8354226297064136,0.8353036497837546,0.8272840899653827,0.8269078319782868,0.8236987855821827,0.8230008885663775,0.8196915273380249,0.8073469309468189,0.8065080764140202,0.8064759295426107,0.7922567433030544,0.7762825317383905,0.7761064648594534,0.7623556422143409,0.7595378989478484,0.752182139606628,0.7486495224907685,0.7423434072675499,0.7414064425593738,0.7289475279041365,0.7247310733737697,0.7122041413663978,0.7090391010830775,0.6968305016344987,0.695374620356903,0.6945923317146374,0.6907468400688319,0.6900268221928659,0.6898466897036568,0.6687819108366118,0.6686238207197468,0.6483694620289023,0.6306848749823324,0.623807629002036,0.6141092856819066,0.6025849271028855,0.5994900543378785,0.5971465003619307,0.551243808945956,0.5470760783188179,0.4760601501519209,0.4291342530083343
InChI=1S/C13H18O3/c1-9(2)8-11-4-5-12(16-13(11)15)10(3)6-7-14/h4-6,9,14H,7-8H2,1-3H3,InChI=1S/C13H18O3/c1-7-3-4-9(13(15)16)5-11-8(2)12(14)6-10(7)11/h7,9-10H,3-6H2,1-2H3,(H,15,16),InChI=1S/C13H18O3/c1-8-2-3-9-6-11(9)7-10(13(15)16)4-5-12(8)14/h7,9,11-12,14H,1-6H2,(H,15,16),InChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15),InChI=1S/C13H18O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15),InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15),InChI=1S/C13H18O3/c1-2-3-4-8-7-11(15)12-9(8)5-6-10(14)13(12)16/h4,10,13-14,16H,2-3,5-7H2,1H3,InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3,InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3,InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3,InChI=1S/C13H18O3/c1-8-10-7-9(12(15)16)3-5-13(10,2)6-4-11(8)14/h9H,3-7H2,1-2H3,(H,15,16),InChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3,InChI=1S/C13H18O3/c1-4-5-6-7-11-9(2)13(8-12(11)15)16-10(3)14/h5-6,13H,4,7-8H2,1-3H3,InChI=1S/C13H18O3/c1-4-5-6-11(14)10-7-12(15)9(2)13(8-10)16-3/h7-8,15H,4-6H2,1-3H3,InChI=1S/C13H18O3/c1-5-6-7-9(2)11-8-12(15-4)10(3)13(14)16-11/h7-8H,5-6H2,1-4H3,InChI=1S/C13H18O3/c1-8(2)6-9(3)11-7-12(15-5)10(4)13(14)16-11/h6-8H,1-5H3,InChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3,InChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3,InChI=1S/C13H18O3/c1-9(2)4-5-11-6-10(8-14)7-12(16-3)13(11)15/h4,6-7,14-15H,5,8H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)12-6-5-11(7-13(12)15-4)8-16-10(3)14/h5-7,9H,8H2,1-4H3,InChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3,InChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3,InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15),InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3,InChI=1S/C13H18O3/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2/h6-8,10H,3-5,9H2,1-2H3,InChI=1S/C13H18O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3,InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3,InChI=1S/C13H18O3/c1-9-5-6-10(11(14)7-9)13(4)8-15-12(2,3)16-13/h5-7,14H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9(15)12-5-4-11-3-2-10(6-7-14)8-13(11)16-12/h2-3,8-9,12,14-15H,4-7H2,1H3,InChI=1S/C13H18O3/c1-6-9(4)16-5-10-11(6)7(2)12(14)8(3)13(10)15/h6,9,14-15H,5H2,1-4H3,InChI=1S/C13H18O3/c1-8(2)11-7-12(15-5)9(3)6-13(11)16-10(4)14/h6-8H,1-5H3,InChI=1S/C13H18O3/c1-8-6-11(7-9(2)13(8)16)10(3)12(15)4-5-14/h6-7,10,14,16H,4-5H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12,14-15H,7-8H2,1-2H3,InChI=1S/C13H18O3/c1-4-6-10(2)16-13(14)11-7-5-8-12(9-11)15-3/h5,7-10H,4,6H2,1-3H3,InChI=1S/C13H18O3/c14-10-5-4-8-13(15)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2,InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(15-3)8-12(16-4)13(10)14/h5,7-8,14H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(14)8-12(15-3)13(10)16-4/h5,7-8,14H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3,InChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h4-5,11H,6-8H2,1-3H3,InChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3,InChI=1S/C13H18O3/c1-9(14)10-4-5-12(15)11(8-10)6-7-13(2,3)16/h4-5,8,15-16H,6-7H2,1-3H3,InChI=1S/C13H18O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h3-6,8,10,12H,2,7,9,11H2,1H3,InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3,InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3,InChI=1S/C13H18O3/c1-7-5-11(14)13(15)10-4-8(2)12(16-3)6-9(7)10/h4,6-7,11,13-15H,5H2,1-3H3,InChI=1S/C13H18O3/c1-11(2)8-4-6-12(11,3)10(15)13(8)7-5-9(14)16-13/h8H,4-7H2,1-3H3,InChI=1S/C13H18O3/c1-10(2)13(15)9-16-12-5-3-11(4-6-12)7-8-14/h3-6,13-15H,1,7-9H2,2H3,InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3,InChI=1S/C13H18O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3,9,12H,1,4-8H2,2H3,InChI=1S/C13H18O3/c1-6-4-9-11(7(2)10(6)5-14)13(16)8(3)12(9)15/h4,8,12-16H,5H2,1-3H3,InChI=1S/C13H18O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h6-9H,5H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3,InChI=1S/C13H18O3/c1-4-16-9-5-6-11-7-8-12(14-2)13(10-11)15-3/h5-8,10H,4,9H2,1-3H3
222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436
CNP0429339,CNP0389356,CNP0257540,CNP0373529,CNP0397899,CNP0346806,CNP0090056,CNP0160087,CNP0357523,CNP0246050,CNP0243435,CNP0221759,CNP0154041,CNP0317860,CNP0104190,CNP0211128,CNP0196318,CNP0384415,CNP0301293,CNP0154899,CNP0219720,CNP0279890,CNP0071075,CNP0290135,CNP0142994,CNP0310024,CNP0206050,CNP0002672,CNP0284090,CNP0124571,CNP0276619,CNP0116336,CNP0184386,CNP0376492,CNP0355822,CNP0174079,CNP0050705,CNP0202563,CNP0176948,CNP0132724,CNP0109697,CNP0134682,CNP0154217,CNP0115610,CNP0374711,CNP0197244,CNP0357278,CNP0084718,CNP0266344,CNP0061532,CNP0169753,CNP0058720,CNP0219730,CNP0177904,CNP0185724,CNP0215152,CNP0237791
C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan
O=C1OC(=CC=C1CC(C)C)C(=CCO)C,O=C(O)C1CC2=C(C(=O)CC2C(C)CC1)C,O=C(O)C1=CC2CC2CCC(=C)C(O)CC1,O=C(O)CC(C1=CC=C(OC)C=C1)C(C)C,O=C(O)CCC1=CC=C(OCC(C)C)C=C1,O=C(O)C(C1=CC=C(C=C1)CC(O)(C)C)C,O=C1C2=C(C(=CCCC)C1)CCC(O)C2O,O=C1OCC(=C1CC(O)C)CC=CC=CC,O=C1OC(=O)C(=C1C=CCCCCCC)C,O=C(OC)CC1C=CC(=O)C1CC=CCC,O=C1C(=C2CC(C(=O)O)CCC2(C)CC1)C,O=C1OC(C=CC(C)CC)=C(C(OC)=C1)C,O=C(OC1C(=C(C(=O)C1)CC=CCC)C)C,O=C(C1=CC(O)=C(C(OC)=C1)C)CCCC,O=C1OC(=CC(OC)=C1C)C(=CCCC)C,O=C1OC(=CC(OC)=C1C)C(=CC(C)C)C,OC1C(=CC#CC)CC2(OCCCC2)C1O,OCC(C)CCCC1=CC=C2OCOC2=C1,OC1=C(OC)C=C(C=C1CC=C(C)C)CO,O=C(OCC1=CC=C(C(OC)=C1)C(C)C)C,OC=1C=CC=CC1C2OC(OC(C)C2C)C,O=C(C=CC1=C(C(=O)C(O)CC1(C)C)C)C,O=C(O)C1=CC=C(OCCCCCC)C=C1,OC(C)CCCCC1=CC=C2OCOC2=C1,O=C(OCCCCC)C=1C=CC=C(OC)C1,O=C(C1=CC(=CC=C1O)C(O)C)CC(C)C,O=C1OC(C=C(C)C)CC1=CCCC(=O)C,O=C(OCCC(C)C)C1=CC=C(OC)C=C1,OC1=CC(=CC=C1C2(OC(OC2)(C)C)C)C,O=C(C=CC1=CC(=O)CC(C)(C)C1(O)C)C,O=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C,OCCC1=CC=C2C(OC(CC2)C(O)C)=C1,OC=1C(=C(O)C2=C(C1C)C(C)C(OC2)C)C,O=C(OC=1C=C(C(OC)=CC1C(C)C)C)C,O=C(CCO)C(C1=CC(=C(O)C(=C1)C)C)C,O=C(CC1=CC=C(O)C=C1)C(O)CC(C)C,O=C(OC(C)CCC)C=1C=CC=C(OC)C1,O=C(OCCC=1C=CC=CC1)CCCCO,OC=1C(OC)=CC(OC)=CC1CC=C(C)C,OC=1C=C(OC)C(OC)=C(C1)CC=C(C)C,O=C(CC(C)C)C(O)CC1=CC=C(O)C=C1,O=C(C=CC1(O)C(=CCC(=O)C1(C)C)C)C,O=C(C=CC1C2(OC2)CC(=O)CC1(C)C)C,O=C(OC1CCCC2=CC(=O)CCC21C)C,O=C(C1=CC=C(O)C(=C1)CCC(O)(C)C)C,O=CC=CC=CCC=CCCCC(=O)OC,O=C(C=1C=C(O)C=C(O)C1)CCCCCC,O=C(OCCCCCC)C=1C=CC=CC1O,OC1C2=CC(=C(OC)C=C2C(C)CC1O)C,O=C1OC2(C(=O)C3(C)CCC2C3(C)C)CC1,OCCC1=CC=C(OCC(O)C(=C)C)C=C1,O=C(OCCCCCC)C1=CC=C(O)C=C1,O=C1CCC2(C(=O)CCC2C1OCC=C)C,OCC1=C(C=C2C(=C1C)C(O)C(C)C2O)C,O(C=1C=C(OC)C(C=CCC)=CC1OC)C,O=C(C=CC1C2(OCC1(C)CC(=O)C2)C)C,O(C1=CC=C(C=CCOCC)C=C1OC)C
697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697
0.8086361472927345,1.0,0.9643115320828903,0.7789370977762073,0.7685111951668108,0.7692688698587641,0.8529351967340864,0.7780041467951153,0.8051450908353069,0.8422632203942281,0.9592322050201951,0.7334879767083728,0.7943891141298053,0.7510713501761314,0.7324891258794588,0.7299619156882219,0.761840274294109,0.7371254372307677,0.7303952837483438,0.7272846167485417,0.7287670142708761,0.8798423835417395,0.7192324030567221,0.7296194899311291,0.7183234649389458,0.7266800747659898,0.7571486592029415,0.7039316658137578,0.6961336624040972,0.839062645085719,0.8501737542124368,0.6978152553441418,0.6903789583068122,0.6902079249245832,0.7033995011696298,0.7083005604871989,0.6739065892757713,0.6786511732774271,0.66920126858266,0.667745265307803,0.693065311077089,0.7906776303244489,0.7543278113398519,0.7475223006990899,0.6704547932112133,0.72977054342619,0.6768348907850248,0.6376782568662445,0.6466062692579777,0.6474850537483913,0.6264795489374688,0.6236119488635727,0.6449573046467545,0.6071914859854516,0.5944589255056546,0.6306728868629969,0.5387138161516576
1.0
InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
521.5899514
CNP0081825
C36H75N
nan
N(CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
1392
1.0
1.0
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3
CCMSLIB00004714032
nan
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21
1376
1.0
1.0,0.8613838747383193,0.842533370959559,0.604187324968375,0.4931890651036844,0.2849139376622959
InChI=1S/C39H68O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,37H,4-5,7,9-11,13,15-17,20-35H2,1-3H3,InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-11-13-17-21-27(38)20-16-12-9-7-5-3-4-6-8-10-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3,InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-10-8-6-4-3-5-7-9-12-16-20-27(38)21-17-13-11-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3,InChI=1S/C39H68O6/c1-24(2)25(3)12-13-26(4)30-16-17-31-29-15-14-27-22-28(18-20-33(27,5)32(29)19-21-34(30,31)6)44-38(10)35(7,23-40)45-39(11,43)37(9,42)36(38,8)41/h14,24-26,28-32,40-43H,12-13,15-23H2,1-11H3,InChI=1S/C39H68O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h7-12,36H,4-6,13-35H2,1-3H3,InChI=1S/C34H69N2O6P/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-33(37)32(29-42-43(39,40)41-28-27-35)36-34(38)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h21,25,30-33,37H,5-20,22-24,26-29,35H2,1-4H3,(H,36,38)(H,39,40)
632.5015898959999,632.4975671359998,632.4975671359998,632.5015898959999,632.5015898959999,632.489324558
CNP0151440,CNP0147382,CNP0431321,CNP0314190,CNP0235352,CNP0171000
C39H68O6,C34H68N2O8,C34H68N2O8,C39H68O6,C39H68O6,C34H69N2O6P
Glycerolipids,Fatty Acyls,nan,nan,nan,nan
O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCCCCCCC)C,O=C(CCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(N)C)CCCCCCCC(O)C(N)C,O=C(CCCCCCCCCCCCCCC(O)C(N)C)CCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(N)C,OCC1(OC(O)(C)C(O)(C)C(O)(C)C1(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C)C,O=C(OCC(OC(=O)CCCCCCCC=CCC)COC(=O)CCCCCCCC=CCC)CCCCCCCC=CCC,O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C
1832,1832,1832,1832,1832,1832
1.0,0.07063957112332758,0.06999502344152644,0.06933763407175372,0.07541530553485583,0.04472169182150679
1.0,0.7349618228711572,0.600558843491179,0.5406844626110054
InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3,InChI=1S/C37H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-16-17-20-31(38)28-30-27-29(2)41-37(30)40/h14-15,27,29,31-36,38-39H,3-13,16-26,28H2,1-2H3,InChI=1S/C37H64O6/c1-7-22(3)24(8-2)13-12-23(4)28-10-9-11-29-27-15-14-25-20-26(16-18-36(25,5)30(27)17-19-37(28,29)6)42-35-34(41)33(40)32(39)31(21-38)43-35/h14,22-24,26-35,38-41H,7-13,15-21H2,1-6H3,InChI=1S/C37H64O6/c1-9-23(21(2)3)11-10-22(4)25-13-14-26-24-12-15-29-35(5,6)30(17-19-37(29,8)27(24)16-18-36(25,26)7)43-34-33(41)32(40)31(39)28(20-38)42-34/h15,21-28,30-34,38-41H,9-14,16-20H2,1-8H3
604.4702897679999,604.4702897679999,604.4702897679999,604.4702897679999
CNP0150614,CNP0365230,CNP0419149,CNP0284738
C37H64O6,C37H64O6,C37H64O6,C37H64O6
nan,nan,nan,nan
O=C1OC(C=C1CCCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C4OC(CCCCCC)CCC4)C,O=C1OC(C=C1CC(O)CCCCCC2OC(CC2)C3OC(CC3)C(O)CCC=CCCCCCCCCCCCC)C,OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCCC45)C(C)CCC(CC)C(C)CC)C3(C)CC2)C(O)C(O)C1O,OCC1OC(OC2CCC3(C(=CCC4C3CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C2(C)C)C)C(O)C(O)C1O
1896,1896,1896,1896
1.0,0.015230796486129058,0.01317401901500252,0.012749987116071233
1.0,0.950745796948541,0.9449472011407108,0.9244469652357744,0.8514621116947244,0.8514621116947244,0.8390969493989343,0.8390969493989343,0.7586094013390543,0.745823838641217,0.6001755110686909,0.56659380310604,0.4883507098100252,0.4751058500774076,0.3874059166792864,0.3778477374648534,0.3573961532231962,0.3442613418030398,0.2712986252345203,0.2662999929365382,0.2464312059252616
InChI=1S/C36H56NO6/c1-2-3-4-5-8-13-31(38)14-9-6-7-10-15-33(35(41)42)34(40)20-22-36(43)21-11-12-29(36)25-30-24-28(26-37-30)23-27-16-18-32(39)19-17-27/h16-19,24,26,29,31,33-34,38-40,43H,2-15,20-23,25H2,1H3,(H,41,42)/q-1,InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3,InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,28,36H,7-13,16-21,25,27,29-30H2,1-6H3,InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,30,36H,7-13,16-21,25,27-29H2,1-6H3,InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-8-10-12-14-16-27(36)42-24-18-19-25(32(40)34(5)21-24)33-31(39)30(41-6)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,7-16,18-19,21H2,1-6H3,(H,33,39),InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39),InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40),InChI=1S/C32H58N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(31(39)33-22-24)34-32(40)30(41-4)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,5-17,19-20,22H2,1-4H3,(H,33,39)(H,34,40),InChI=1S/C33H54N6O4/c1-19(2)17-26(37-31(41)27(34-9)20(3)4)30(40)38-28(21(5)6)33(43)39(10)29(22(7)8)32(42)35-16-15-23-18-36-25-14-12-11-13-24(23)25/h11-14,18-22,26-29,34,36H,15-17H2,1-10H3,(H,35,42)(H,37,41)(H,38,40),InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3,InChI=1S/C35H56N3O5/c1-2-3-4-5-8-13-30(39)14-9-6-7-10-15-31(34(41)42)32(40)16-18-35(43)25-27(21-26-17-20-38-33(36)23-26)22-28(35)24-29-12-11-19-37-29/h11-12,17,19-20,23,27-28,30-32,39-40,43H,2-10,13-16,18,21-22,24-25H2,1H3,(H2,36,38)(H,41,42)/q-1,InChI=1S/C37H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-32-24(2)22-36-25(3)20-28-30(34(28,4)5)27(31(36)39)21-26-23-41-35(6,7)43-33(26)37(32,36)40/h21-22,25,27-28,30,32-33,40H,8-20,23H2,1-7H3,InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-31(40)13-12-30(39)41-9)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-24(3)38)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3,InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3,InChI=1S/C37H58O6/c1-10-11-12-13-29(40)43-33-31(41)30-22(4)26(39)16-18-35(30,7)32-27(42-23(5)38)20-28-34(6)17-14-24(21(2)3)25(34)15-19-36(28,8)37(32,33)9/h24-28,30-33,39,41H,2,4,10-20H2,1,3,5-9H3,InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-24(3)38)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-31(40)13-12-30(39)41-9)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3,InChI=1S/C37H58O6/c1-22(2)25(24-8-7-13-35(19-24)11-5-6-12-35)16-30(39)23(3)26-10-15-37(43)28-17-31(40)29-18-32(41)33(42)20-34(29,4)27(28)9-14-36(26,37)21-38/h17,22-23,26-27,29-30,32-33,38-39,41-43H,5-16,18-21H2,1-4H3,InChI=1S/C37H58O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-37(40)43-34(32-41-35(38)29-26-8-5-2)33-42-36(39)30-27-9-6-3/h10-11,13-14,16-17,19-20,22-23,25,28,34H,4-9,12,15,18,21,24,26-27,29-33H2,1-3H3,InChI=1S/C37H58O6/c1-27(2)11-8-14-30(29-12-6-5-7-13-29)15-9-16-31(26-43-24-23-39)33-19-21-37(35(33)41)34(17-10-22-38)32(28(3)25-40)18-20-36(37,4)42/h9,11,15-16,25,33-35,38-39,41-42H,5-8,10,12-14,17-24,26H2,1-4H3,InChI=1S/C37H58O6/c1-31(2)18-24-23-17-25(40)30-35-13-7-8-14-36(30,16-9-26(35)33(4,29(43)20-38)27(41)10-15-35)32(23,3)19-28(42)37(24,22-39)34(21-31)11-5-6-12-34/h17,24,26-30,38-39,41-43H,5-16,18-22H2,1-4H3,InChI=1S/C37H58O6/c1-11-22(2)31(41)43-29-19-32(4,5)18-25-24-12-13-27-34(8)16-15-28(40)33(6,7)26(34)14-17-35(27,9)36(24,10)20-30(42-23(3)39)37(25,29)21-38/h11-12,25-30,38,40H,13-21H2,1-10H3
598.41131209191,598.423339576,598.423339576,598.423339576,598.419316816,598.419316816,598.419316816,598.419316816,598.420654208,598.423339576,598.42254547191,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576,598.423339576
CNP0309634,CNP0361159,CNP0150548,CNP0430189,CNP0172983,CNP0257945,CNP0314991,CNP0316074,CNP0073869,CNP0329516,CNP0078950,CNP0318441,CNP0144163,CNP0336794,CNP0265192,CNP0371594,CNP0101552,CNP0339641,CNP0342150,CNP0387815,CNP0216384
C36H56NO6-,C37H58O6,C37H58O6,C37H58O6,C32H58N2O8,C32H58N2O8,C32H58N2O8,C32H58N2O8,C33H54N6O4,C37H58O6,C35H56N3O5-,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6,C37H58O6
nan,nan,nan,nan,nan,nan,Azepines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CCCC1CC2=NC=C([CH-]2)CC3=CC=C(O)C=C3,O=CC1=C(O)C(=C(OC)C=C1COC(=O)CCCCCCCCCCCCCCCCC)CC=C(C)CC(=O)C=C(C)C,O=C(OCC(=CCOC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)C)CC=C(C#CC=C(C)C)C)C,O=C(OC=C(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)C)CC=C(C#CC=C(C)C)C)C,O=C(OC1CN(C(=O)C(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)CC1)C)CCCCCCCCCCC(C)C,O=C(OC1CN(C(=O)C(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)CC1)C)CCCCCCCCCCCCC,O=C(OC1CNC(=O)C(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)CC1)CCCCCCCCCCCC(C)C,O=C(OC1CNC(=O)C(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)CC1)CCCCCCCCCCCCCC,O=C(NCCC1=CNC=2C=CC=CC21)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC)C(C)C)CC(C)C)C(C)C)C)C(C)C,O=CC1=C2OC(C)(CC(=O)C=C(C)C)CCC2=C(OC)C=C1COC(=O)CCCCCCCCCCCCCCCCC,O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CC(CC=2C=CN=C(N)C2)CC1CC3=NC=C[CH-]3,O=C(OC1C(=CC23C(=O)C(C=C4COC(OC4C12O)(C)C)C5C(CC3C)C5(C)C)C)CCCCCCCCCCCCC,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(COC(=O)CCC(=O)OC)CCC43C)C1(C)C)C,O=C(OC1CC2(C)C3CC=C4C5CC(C)(C)CCC5(C(=O)OCCC)CCC4(C)C3(C)CCC2C(C)(C)C1OC(=O)C)C,O=C(OC1CC2C3(C)CCC(C(=C)C)C3CCC2(C)C4(C)C(OC(=O)CCCCC)C(O)C5C(=C)C(O)CCC5(C)C14)C,O=C(OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(OC(=O)CCC(=O)OC)C(C)(C)C5CCC4(C)C3(C)CC1)C,O=C1C=C2C(CCC3(CO)C(CCC23O)C(C)C(O)CC(=C4CCCC5(C4)CCCC5)C(C)C)C6(C)CC(O)C(O)CC16,O=C(OCC(OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCC)CCCCC,O=CC(=C1CCC(O)(C)C2(CCC(C(=CC=CC(=C3CCCCC3)CCC=C(C)C)COCCO)C2O)C1CCCO)C,O=C1C=C2C3CC(C)(C)CC4(CCCC4)C3(CO)C(O)CC2(C)C56CCCCC7(CCC(O)C(C)(C(O)CO)C7CC5)C16,O=C(OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(OC(=O)C)C12CO)C(=CC)C
1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859,1859
1.0,0.01104251108189309,0.013076852878558516,0.011692624892981243,0.010711614109449381,0.010711614109449381,0.01088946740574362,0.01088946740574362,0.009698991491528235,0.009789423986043495,0.008908286287841637,0.010797515175505699,0.010390602943022267,0.014246954467142612,0.010561618204197104,0.009753722553612844,0.008594844443219599,0.01804118276621978,0.008825607687762787,0.008362529549472465,0.010463688381280057
1.0,0.9921374502697416,0.9861485840311446,0.977169403182893,0.9716875343622564,0.9698940284949183,0.9634283794785672,0.9574483920886354,0.950693317867196,0.945595581534164,0.9442921451882816,0.9415280002587628,0.9240834708299872,0.9221923091918524,0.91918540845714,0.9153887894863688,0.8987919270815723,0.8837594460632779,0.8814718550697126,0.8681206507675785,0.8668873721099077,0.8656489246239584,0.8628914187388068,0.8609625406631931,0.8603255632476854,0.8574843355273599,0.8362882455858215,0.8281816040957473,0.8236870691896602,0.8209296002065907,0.8185079869514267,0.8146786432360101,0.7975881173264822,0.7842292206190875,0.7833122718115086,0.7741031812164829,0.7733169527335149,0.7685676246225722,0.7669125471450239,0.7500857569888911,0.7378153285335333,0.7296236665379734,0.7239639125646776,0.7226187131270061,0.6794908397052511,0.6620463102764753,0.6485606964330222,0.6340240326665586,0.1234125569167479
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25),InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27),InChI=1S/C23H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25-4/h6-7,9-12H,5,8,13-20H2,1-4H3,InChI=1S/C23H38O4/c1-16(12-15-27-17(2)24)8-10-19-18(21(25)26-6)9-11-20-22(3,4)13-7-14-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3,InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3,InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-18(15-27-17(2)24)9-11-20-22(3,4)12-7-13-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3,InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27),InChI=1S/C23H38O4/c1-16(13-21(26)27-15-19(25)14-24)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-15-18(25)14-24)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3,InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3,InChI=1S/C23H38O4/c1-16(2)19(5)15-21(25)18(4)9-8-13-23(7)22(27-23)11-10-17(3)12-14-26-20(6)24/h9,12,16,21-22,25H,5,8,10-11,13-15H2,1-4,6-7H3,InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)11-14-22(4)17(2)9-10-20-19(22)8-7-13-23(20,5)21(25)26-6/h8,16-17,20H,7,9-15H2,1-6H3,InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3,InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h16,19-20H,2,7-15H2,1,3-6H3,InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3,InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3,InChI=1S/C19H34N6O2/c1-27-14-6-12-24(19(26)9-5-13-25-16-20-21-22-25)15-17-7-4-11-23-10-3-2-8-18(17)23/h16-18H,2-15H2,1H3,InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26),InChI=1S/C23H38O4/c1-15(24)27-20-9-8-18-17-7-6-16-14-23(25-4,26-5)13-12-21(16,2)19(17)10-11-22(18,20)3/h16-20H,6-14H2,1-5H3,InChI=1S/C23H38O4/c1-7-12-27-20(26)18-14(2)8-9-17-22(18,5)11-10-16-21(3,4)19(25)15(24)13-23(16,17)6/h8,15-19,24-25H,7,9-13H2,1-6H3,InChI=1S/C23H38O4/c1-15(25)27-19-9-10-21(4)17(20(19,2)3)8-11-22-12-16(6-7-18(21)22)23(13-22,14-24)26-5/h16-19,24H,6-14H2,1-5H3,InChI=1S/C23H38O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h14,16-20,24,26H,5-13H2,1-4H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3,InChI=1S/C23H38O4/c1-19(2)10-7-11-22(6)16(19)9-8-15(24)18-21(5,12-13-23(18,22)25)17-14-26-20(3,4)27-17/h16-18,25H,7-14H2,1-6H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3,InChI=1S/C23H38O4/c1-7-25-17-13-22(14-26-17)11-12-23(27-22)16(3)18(24)15(2)19-20(4,5)9-8-10-21(19,23)6/h15-17,19H,7-14H2,1-6H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(24)22(26)23(27)21(19)25/h18,26-27H,2-17H2,1H3,InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3,InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3,InChI=1S/C23H38O4/c1-18(17(25)27-5)8-6-9-20(3)19(18,2)11-12-22-10-7-16(13-21(20,22)4)23(26,14-22)15-24/h16,24,26H,6-15H2,1-5H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)20(24)18(2)23(27-3)22(19)26/h25H,4-17H2,1-3H3,InChI=1S/C23H38O4/c1-15(2)21(26)27-14-16(3)8-10-18-17(20(24)25)9-11-19-22(4,5)12-7-13-23(18,19)6/h9,15-16,18-19H,7-8,10-14H2,1-6H3,(H,24,25),InChI=1S/C23H38O4/c1-4-6-7-8-9-10-11-12-21(27-5-2)18-20(24)15-13-19-14-16-22(25)23(17-19)26-3/h14,16-17,21,25H,4-13,15,18H2,1-3H3,InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27),InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3,InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25),InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-19(14-24)15-25)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-18(14-24)15-25)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3,InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23)
378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.2743243280001,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.280380824
CNP0001927,CNP0283288,CNP0142758,CNP0188057,CNP0181055,CNP0340669,CNP0297319,CNP0426234,CNP0223602,CNP0149025,CNP0391151,CNP0282624,CNP0104136,CNP0071501,CNP0216730,CNP0299597,CNP0151222,CNP0222608,CNP0332643,CNP0322314,CNP0293129,CNP0393153,CNP0156102,CNP0056159,CNP0197129,CNP0264446,CNP0173450,CNP0122270,CNP0201264,CNP0125193,CNP0193360,CNP0199477,CNP0396091,CNP0386780,CNP0331932,CNP0259219,CNP0323283,CNP0194235,CNP0092306,CNP0327739,CNP0352733,CNP0078172,CNP0288883,CNP0414351,CNP0295896,CNP0391784,CNP0117906,CNP0264393,CNP0085858
C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C19H34N6O2,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C20H42O4S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(O)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(OC=1C(O)=CC(O)=CC1CCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCC=CCC=CCC=CCC=CCCCCC,O=C(OCC(O)CC(=O)C=CCCCCCC=CCC=CCCCCC)C,O=C(O)CC1(OOC(C)(CCCCCCCCC=CC=CC=CCC)C1)C,O=C(O)CCCC=CCC1C(=C)CC(O)C1C=CC(O)C(C)(C)CCCC,O=C(OC)CC1(OOC(C)(CCCCCCC=CC=CCC=CCC)C1)C,O=C(OC)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C,O=C(OC1C(=C)C(CCC(C)CC(=O)OC)C2(C)CCCC(C)(C)C2C1)C,O=C(OCC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC)C,O=C(O)CCCC=CCC1C(=O)CC(C)C1C=CC(O)C(C)(C)CCCC,O=C(OCC(O)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C(OCC(O)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,OC1C=C(C(OC)OC)C(OC)CC2C3=C(CCC3(C)CCC12C)C(C)C,O=C(OCC(O)CO)C1C(=CCC2C1(C)CCC3C(C)(C)CCCC23C)C,O=C(OCC=C(C)CCC1OC1(C)CCC=C(C)C(O)CC(=C)C(C)C)C,O=C(OCCC(C)CCC1(C2=CCCC(C(=O)OC)(C)C2CCC1C)C)C,O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC3COC(OC)C3)C,O=C(OCCC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C)C,O=C(OCC1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CC(=O)OC)C,O=C(OC1C=C(C)C2(C)CCC(C)C(C)(CCC(C)CC(=O)OC)C2C1)C,O=C(N(CCCOC)CC1CCCN2CCCCC21)CCCN3N=NN=C3,O=C(O)CC(O)(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,O=C(OC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C)C,O=C(OCCC)C1C(=CCC2C1(C)CCC3C(C)(C)C(O)C(O)CC23C)C,O=C(OC1CCC2(C)C(CCC34CC(CCC23)C(OC)(CO)C4)C1(C)C)C,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C(CCC34O)C(O)C)C1)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCC=CC=CCCC,O=C1CCC2C(C)(C)CCCC2(C)C3(O)CCC(C)(C4OC(OC4)(C)C)C13,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCC,O=C1C(C)C2C(C)(C)CCCC2(C)C3(OC4(COC(OCC)C4)CC3)C1C,O=C1C=C(C(=O)C(O)=C1O)CCCCCCCCCCCCCCCCC,OC1C2=CC(C)(CCC2C3(C)CCC(O)C(C)(C)C3C1)C4OC(OC4)(C)C,O1CCC2(OC3(CC2)C(C)CCC4C5(C)COC(OC5CCC43C)(C)C)C1,O=C(OC)C1(C)CCCC2(C)C1(C)CCC34CCC(CC32C)C(O)(CO)C4,O=C1C(O)=C(C(=O)C(OC)=C1C)CCCCCCCCCCCCCCC,O=C(O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)COC(=O)C(C)C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(OCC)CCCCCCCCC,O=C(O)C1=C(O)C=C(O)C(=C1CCCCCCCCCCCCC(C)C)C,OCC1(C)CC(O)CC2(C)C3C(=CC(C)(CC3)C4OC(OC4)(C)C)CCC12,O=C(OC(CO)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(C)CCC3(C(=C)CCCC23)C,O=C(OC(CO)CO)CCCC=CCC=CCC=CCC=CCCCCC,OC1=C(OC)C=C(OC)C(O)=C1CCCCCCCCCC=CCCCC,O=C(OC(CO)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C(OC(CO)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCCCC,O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCCCCCCCC,O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413
1.0,0.0047903713077792655,0.0056462011410712745,0.005336184359857266,0.004965795267166503,0.0051114580869351224,0.005084393289028851,0.005646840768114475,0.005492175787946635,0.005687340801199271,0.005056859545513929,0.005429618260725605,0.005354396766247338,0.005509372990451132,0.00601395874673905,0.005287498917383406,0.00559582236232276,0.0063057464099019675,0.00525791921885353,0.005247627795777766,0.005534909349930362,0.004531599851612989,0.004668169752601911,0.004943101787153171,0.00540476113328091,0.004924411044366955,0.004894946412100844,0.004819453111591269,0.005085262085369171,0.00466152750428135,0.005280383889644042,0.0045882168199104885,0.006452064974701933,0.005313745946112627,0.004718608446725897,0.004549070079153033,0.005206116877962748,0.004347410045539495,0.004269843927732152,0.006601923983490582,0.005322415269515511,0.004383677379074638,0.004978178924526859,0.0042032834368124425,0.004563160551950397,0.00449936757128591,0.004000157756861556,0.004157954900216766,0.002772676645337672
1.0,1.0,0.9634839008921589,0.9601802540608776,0.959886941619083,0.9460095211308366,0.943528638397634,0.9395533253517684,0.9388120147478778,0.9182938876141864,0.9177232601477668,0.9177232601477668,0.886025604188663,0.8833613932664894,0.8770875099455796,0.8759733941044824,0.86906756443194,0.8627825734693981,0.8256435165233541,0.8229511793553059,0.8171826467123587,0.8161204392048138,0.8041500794119032,0.8007970582762751,0.7744484579869874,0.756273767279721,0.756273767279721,0.7556755768590901,0.7493892387220727,0.643676606350975,0.626962631857755,0.6255481316125239,0.6169734439002393,0.6137763307393996,0.532630368521224,0.4776350097242257
InChI=1S/C25H42O5/c1-7-24(5,30-22-21(28)20(27)18(26)15-29-22)14-11-17-16(2)9-10-19-23(3,4)12-8-13-25(17,19)6/h7,9,17-22,26-28H,1,8,10-15H2,2-6H3,InChI=1S/C25H42O5/c1-7-24(5,30-22-21(28)20(27)18(26)15-29-22)14-11-17-16(2)9-10-19-23(3,4)12-8-13-25(17,19)6/h7,17-22,26-28H,1-2,8-15H2,3-6H3,InChI=1S/C25H42O5/c1-8-9-20(26)30-25(6)13-12-19(28-7)24(5,27)14-18-21-16(4)10-11-17(15(2)3)22(21)23(25)29-18/h15,17-19,21-23,27H,4,8-14H2,1-3,5-7H3,InChI=1S/C25H42O5/c1-8-22(27)30-21(16-29-18(3)26)25(7,28)15-12-19-17(2)10-11-20-23(4,5)13-9-14-24(19,20)6/h19-21,28H,2,8-16H2,1,3-7H3,InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-21,23-24,27H,2,6-15H2,1,3-5H3,InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-20(26)16-14-12-10-8-6-5-7-9-11-13-15-17-21-18-22(28-2)19-23(29-3)24(21)25(27)30-4/h18-20,26H,5-17H2,1-4H3,InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h20-21,27H,1-2,8-17H2,3-7H3,InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3,InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-8-21(28-7)19(5)24-25(6,30-24)15-16(2)10-9-11-17(3)23-18(4)12-13-20(29-23)14-22(26)27/h9-11,16,18-21,23-24H,8,12-15H2,1-7H3,(H,26,27),InChI=1S/C25H42O5/c1-17(14-23(28)30-21(15-26)16-29-20(4)27)10-12-24(5)19(3)11-13-25(6)18(2)8-7-9-22(24)25/h17,19,21-22,26H,2,7-16H2,1,3-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,27H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-20,22,27H,9-10,12-13,15-16H2,1-8H3,InChI=1S/C25H42O5/c1-7-23(4,30-22-21(28)20(27)18(26)15-29-22)13-14-25(6)17(3)11-12-24(5)16(2)9-8-10-19(24)25/h7,9,17-22,26-28H,1,8,10-15H2,2-6H3,InChI=1S/C25H42O5/c1-10-23(7,28)14-15-24(8)16(2)19(29-17(3)26)20(30-18(4)27)21-22(5,6)12-11-13-25(21,24)9/h10,16,19-21,28H,1,11-15H2,2-9H3,InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3,InChI=1S/C26H38N4O/c1-17(2)23-14-20(15-26-28-24-7-5-6-8-25(24)29-26)18(3)13-21(23)16-27-22-9-11-30(12-10-22)19(4)31/h5-8,13,17,20-23,27H,9-12,14-16H2,1-4H3,(H,28,29),InChI=1S/C23H39N3O4/c1-16-21(28)14-20(26-12-11-24-15-26)23(25-16)18-9-7-17(8-10-18)5-3-2-4-6-19(27)13-22(29)30/h11-12,15-21,23,25,27-28H,2-10,13-14H2,1H3,(H,29,30)/p+1,InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)23-20(27)12-19-17-7-6-15-11-16(26)9-10-24(15,2)18(17)13-21(28)25(19,23)3/h14-21,23,26-28H,5-13H2,1-4H3,InChI=1S/C25H42O5/c1-8-17(3)22(28)30-20-15-18(4)23(5,13-11-16(2)14-21(26)27)19-10-9-12-24(6,29)25(19,20)7/h8,16,18-20,29H,9-15H2,1-7H3,(H,26,27),InChI=1S/C25H42O5/c1-17(2)14-22(28)30-16-23(4)11-7-12-24(5)19(23)10-13-25(6,29)20(24)9-8-18(3)15-21(26)27/h14,18-20,29H,7-13,15-16H2,1-6H3,(H,26,27),InChI=1S/C25H42O5/c1-7-18(3)22(28)30-16-23(4)12-8-13-24(5)19(23)11-14-25(6,29)20(24)10-9-17(2)15-21(26)27/h7,17,19-20,29H,8-16H2,1-6H3,(H,26,27),InChI=1S/C26H38N4O/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-30-19-27-25-24(30)26(31)28-18-29(25)6/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3,InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3,InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(30-19(4)27)15-22-24(5,6)23(28-8)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3,InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(28-8)15-22-24(5,6)23(30-19(4)27)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3,InChI=1S/C26H36N4O/c1-27(2)17-20-6-4-5-7-23(20)24-8-9-25-21-14-19(16-30(25)26(24)31)15-29(18-21)22-10-12-28(3)13-11-22/h4-9,19,21-22H,10-18H2,1-3H3/p+2,InChI=1S/C26H38N4O/c1-29-26(15-25(28-29)20-6-4-3-5-7-20)24-18-30-13-12-21(24)14-22(30)17-27-16-19-8-10-23(31-2)11-9-19/h8-11,15,20-22,24,27H,3-7,12-14,16-18H2,1-2H3,InChI=1S/C23H39N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,12,16-22,27-28H,2-9,11,13-15H2,1H3,(H,29,30)/p+1,InChI=1S/C25H42O5/c1-14-10-19(28)25-15(2)6-7-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-18(27)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3,InChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3
422.3032244439999,422.3032244439999,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.3032244439999,422.303224444,422.303224444,422.304561836,422.30133318009,422.303224444,422.303224444,422.303224444,422.303224444,422.304561836,422.303224444,422.303224444,422.3032244439999,422.30346467618,422.304561836,422.30133318009,422.303224444,422.303224444
CNP0248475,CNP0256439,CNP0253129,CNP0275533,CNP0356784,CNP0216082,CNP0294218,CNP0317172,CNP0137802,CNP0100383,CNP0185522,CNP0215793,CNP0310262,CNP0240662,CNP0081151,CNP0434385,CNP0317518,CNP0197673,CNP0223255,CNP0085776,CNP0188339,CNP0127627,CNP0089121,CNP0127328,CNP0267108,CNP0293742,CNP0315745,CNP0183364,CNP0398731,CNP0401666,CNP0104207,CNP0099942,CNP0251321,CNP0096148,CNP0385091,CNP0242330
C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C26H38N4O,C23H40N3O4+,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C26H38N4O,C25H42O5,C25H42O5,C25H42O5,C26H38N4O+2,C26H38N4O,C23H40N3O4+,C25H42O5,C25H42O5
nan,Prenol lipids,nan,Prenol lipids,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Prenol lipids,nan,nan,nan,nan,nan,nan
OC1COC(OC(C=C)(C)CCC2C(=CCC3C(C)(C)CCCC23C)C)C(O)C1O,OC1COC(OC(C=C)(C)CCC2C(=C)CCC3C(C)(C)CCCC23C)C(O)C1O,O=C(OC1(C)CCC(OC)C(O)(C)CC2OC1C3C2C(=C)CCC3C(C)C)CCC,O=C(OCC(OC(=O)CC)C(O)(C)CCC1C(=C)CCC2C(C)(C)CCCC12C)C,O=C(OC(CO)COC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)C,O=C(OCC(OC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)CO)C,O=C1OC(CC(=C)CC(C)C(O)C(=O)CC2OC(CCCCC1C)C(C)C2)CCC,O=C1OC(CC(=C)CC(C(=O)C(O)CC2OC(CCCCC1C)C(C)C2)C)CCC,O=C(OCC(O)COC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)C,O=C(OC)C=1C(OC)=CC(OC)=CC1CCCCCCCCCCCCCC(O)C,O=C(OC)C(C)C1OOC(C)(CCCC(=C)CCC2(O)C(=C)CCCC2(C)C)CC1,O=C(OC)C(C)C1OOC(C)(CCC=C(C)CCC2(O)C(=C)CCCC2(C)C)CC1,O=C(OC(CO)COC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)C,O=C(OCC(OC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)CO)C,O=C(O)CC1OC(C(=CC=CC(C)CC2(OC2C(C)C(OC)CC)C)C)C(C)CC1,O=C(OCC(OC(=O)CC(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C)CO)C,O=C(OCC(O)COC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)C,O=C1C(OC)=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(OC)(C)C)C1C,OC1COC(OC(C=C)(C)CCC2(C)C(C)CCC3(C(=CCCC32)C)C)C(O)C1O,O=C(OC1C(OC(=O)C)C2C(C)(C)CCCC2(C)C(C)(CCC(O)(C=C)C)C1C)C,O=C(OC)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,O=C(N1CCC(NCC2C=C(C)C(CC3=NC=4C=CC=CC4N3)CC2C(C)C)CC1)C,O=C(O)CC(O)CCCCCC1CCC(CC1)C2[NH2+]C(C)C(O)CC2N3C=NC=C3,O=C(OC)CCC(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C,O=C(OC1CC(C)C(C)(CCC(C)CC(=O)O)C2CCCC(O)(C)C12C)C(=CC)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CC(=O)O)C(O)(C)CCC12)C=C(C)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CC(=O)O)C(O)(C)CCC12)C(=CC)C,O=C1N=CN(C=2N=CN(C12)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C,O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,O=C(OCCC(C)CCC1=C(C)C(OC(=O)C)CC2C1(C)CCC(OC)C2(C)C)C,O=C(OCCC(C)CCC1=C(C)C(OC)CC2C1(C)CCC(OC(=O)C)C2(C)C)C,O=C1C(=CC=C2N1CC3CN(CC2C3)C4CC[NH+](C)CC4)C=5C=CC=CC5C[NH+](C)C,N1=C(C=C(N1C)C2CN3CCC2CC3CNCC4=CC=C(OC)C=C4)C5CCCCC5,O=C(O)CC(O)CCCCCCCC1CC[NH+]2C(C)C(O)CC(N3C=NC=C3)C2C1,OCC(O)(C)C(O)C(O)CC1(C)CCC2(C=C3C(C)CC(O)C34C(C)CCC4C21)C,OCC(O)(C)C(O)C(O)CC1(C)CCC2(C=C3C(C)CCC34C(C)C(O)CC4C21)C
1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468
1.0,0.006388309139395536,0.006994051585445731,0.00792180311634383,0.010162921781004015,0.010123906327214861,0.00760172117489784,0.008018336925460088,0.010894891114308566,0.005478010136388141,0.006085790045670774,0.006360696378752755,0.010138385757830845,0.01013089550427784,0.007033395804689442,0.009215610609578422,0.01090647607771584,0.005844120976665442,0.006282439466373525,0.006973952571112628,0.006176364691920925,0.00513996571102096,0.0051328346403443055,0.0060068912894494335,0.0070129804236191496,0.0064045623596712285,0.0064045623596712285,0.004957893758964712,0.0059947329454941205,0.006139212560623297,0.006312744659927767,0.004544470907422609,0.004519393572402744,0.004594998299624995,0.0049444577507643216,0.004829923338805078
1.0
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+
CCMSLIB00005436457
Fatty Acyls
CCCCCCCCCCC(O)/C=C/CCCOCC(O)CO
1370
1.0
1.0,1.0,0.9998607394179272,0.9392864872911136,0.9176963329140424,0.8695759557072508
InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3,InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3,InChI=1S/C21H42O4/c1-3-4-5-6-10-13-16-19(22)20(23)17-14-11-8-7-9-12-15-18-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3
358.308309824,358.308309824,358.308309824,358.308309824,358.308309824,358.308309824
CNP0184914,CNP0209220,CNP0260693,CNP0105234,CNP0184818,CNP0241653
C21H42O4,C21H42O4,C21H42O4,C21H42O4,C21H42O4,C21H42O4
nan,nan,nan,nan,nan,nan
O=C(OCC(O)CO)CCCCCCCCCCCCCCC(C)C,O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC,O=C(OC(CO)COCCCCCCCCCCCCCCCC)C,OCC1OC(OC1)C(O)CCCCCCCCCCCCCCCC,O=C(OC)CCCCCCCCCC(O)C(O)CCCCCCCC
1497,1497,1497,1497,1497,1497
1.0,1.0,0.9988899112692664,0.9799454719390301,0.9758561099056359,0.840419344295602
1.0
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
CCMSLIB00000849057
Glycerolipids
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
1363
1.0
1.0,1.0,0.9979219099666976,0.997240805339796,0.9952302693740548,0.970598104426952,0.967396596992297,0.9624182576332952,0.9541435316291308,0.950500476529591,0.9443924118582028,0.9322566477811012,0.8635676438865608,0.8329499455224384,0.8329499455224384,0.8259128742927481,0.7808267121360238,0.7763562682596045,0.7608874689624165,0.7393493061366261,0.6892361355598309,0.6598779342047058,0.5817174354551321,0.5658756825241179,0.544900677880031,0.5394709626289197,0.5373698188784755,0.5202772987350546,0.5122035150533408,0.4846047097957241,0.4801876719690324,0.4290906928582502,0.3729245482866298,0.3656323220178351,0.3555987601138641,0.3512180257310604,0.3463139832985913,0.3426415281402925,0.311435067054523,0.2383211063177306,0.2368110039053773,0.2348923695317302,0.2218416268665381,0.2202382782063782,0.2190144212571508,0.1733408492516422,0.1451429795998589,0.124243085374628,0.0868104897738931,0.0249408972758702
InChI=1S/C22H29NO5/c1-6-7-10-23-18(24)11-15-13(2)19-17(26-5)12-16-14(20(19)27-21(15)25)8-9-22(3,4)28-16/h12H,6-11H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-12(2)11-23-18(24)9-15-13(3)19-17(26-6)10-16-14(20(19)27-21(15)25)7-8-22(4,5)28-16/h10,12H,7-9,11H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-12(2)23-18(24)8-7-14-13(3)19-17(26-6)11-16-15(20(19)27-21(14)25)9-10-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)10-15-13(3)19-17(26-6)11-16-14(20(19)27-21(15)25)8-9-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-14(2)11-17(13-20(26)28-4)21-19(25)12-15(3)23(22(21)27)10-9-16-5-7-18(24)8-6-16/h5-8,12,14,17,24-25H,9-11,13H2,1-4H3,InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)11-26-17-10-16-15(8-9-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h10,12H,7-9,11H2,1-6H3,(H,23,24),InChI=1S/C22H30ClN3O/c1-15(2)26-20-9-8-18(23)12-17(20)13-21(26)22(27)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,12-13,15-16,19H,3-7,10-11,14H2,1-2H3,(H,24,27),InChI=1S/C22H29NO5/c1-12(2)10-23-18(24)11-26-17-9-16-15(7-8-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h9,12H,7-8,10-11H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25),InChI=1S/C22H29NO5/c1-13-19-15(24)11-22(2,3)12-18(19)28-20(13)21(25)23-9-8-14-6-7-16(26-4)17(10-14)27-5/h6-7,10,15,24H,8-9,11-12H2,1-5H3,(H,23,25),InChI=1S/C20H26FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h7-10,15-17H,2-6,11-12H2,1H3,(H2,22,23,27),InChI=1S/C22H29NO5/c1-5-6-7-14-16-9-15-18-11(2)20(21-19(25-4)12(3)22(24)28-21)27-17(18)8-13(26-16)10-23(14)15/h8,11,13-16,18H,5-7,9-10H2,1-4H3,InChI=1S/C22H29NO5/c1-13(9-11-18(24)23-15-6-4-5-7-15)8-10-16-20(25)19-17(12-28-22(19)26)14(2)21(16)27-3/h8,15,25H,4-7,9-12H2,1-3H3,(H,23,24),InChI=1S/C22H29NO5/c1-13(20(27)28)17-15(22(4)9-5-8-21(2,3)12-22)7-6-14-10-23(11-16(24)25)19(26)18(14)17/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28),InChI=1S/C22H29NO5/c1-13(20(27)28)18-15-10-23(11-17(24)25)19(26)14(15)6-7-16(18)22(4)9-5-8-21(2,3)12-22/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28),InChI=1S/C22H29NO5/c1-12(2)17(11-24)23-20(25)9-16-13(3)15-8-14-6-7-22(4,5)28-18(14)10-19(15)27-21(16)26/h8,10,12,17,24H,6-7,9,11H2,1-5H3,(H,23,25),InChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26),InChI=1S/C20H29N5OS/c1-2-23-9-6-20(26,7-10-23)17-16-27-19(22-17)15-24-11-13-25(14-12-24)18-5-3-4-8-21-18/h3-5,8,16,26H,2,6-7,9-15H2,1H3,InChI=1S/C20H26N4O4/c1-20(2,3)9-17(25)21-13-8-14(24(4)10-13)19-22-18(23-28-19)12-5-6-15-16(7-12)27-11-26-15/h5-7,13-14H,8-11H2,1-4H3,(H,21,25)/p+1,InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3,InChI=1S/C22H29NO5/c1-11(2)14-18(25)22(27)17-16-15-13(19(26)23(16)9-10-28-22)12(24)5-6-20(15,3)7-8-21(14,17)4/h11,14,18,25,27H,5-10H2,1-4H3,InChI=1S/C20H29N5OS/c1-23-10-12-25(13-11-23)15-19-22-18(16-27-19)20(26)5-8-24(9-6-20)14-17-4-2-3-7-21-17/h2-4,7,16,26H,5-6,8-15H2,1H3,InChI=1S/C22H29NO5/c1-13-16-6-8-18(26-5)14(2)20(16)28-21(25)17(13)7-9-19(24)23-15-10-11-27-22(3,4)12-15/h6,8,15H,7,9-12H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-28-22-20(27)11-9-17(8-10-19(26)13-18(25)3-2-12-24)21(22)16-6-4-15(14-23)5-7-16/h4-7,9,11,18,24-25,27H,2-3,8,10,12-14,23H2,1H3,InChI=1S/C22H29NO5/c1-4-14(2)21(25)28-20-11-16-10-17(12-19(20)23(16)3)27-22(26)18(13-24)15-8-6-5-7-9-15/h4-9,16-20,24H,10-13H2,1-3H3,InChI=1S/C17H29N3O7/c1-24-5-2-18-17(23)19-10-13-15(22)16-12(27-13)8-11(26-16)9-14(21)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H2,18,19,23),InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26),InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3,InChI=1S/C20H29N5OS/c1-13(2)22-20(26)21-11-15-9-14-6-7-25(15)12-16(14)18-10-17(23-24(18)3)19-5-4-8-27-19/h4-5,8,10,13-16H,6-7,9,11-12H2,1-3H3,(H2,21,22,26),InChI=1S/C22H29NO5/c1-4-13-19-18(12(3)21(26)28-19)14-10-15(16-9-11(2)20(25)27-16)23-8-6-5-7-17(24)22(13,14)23/h11-13,15-16,19H,4-10H2,1-3H3,InChI=1S/C22H29NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-17(24)22(18(14)23)12(3)21(26)28-19(13)22/h11-13,15-16,19H,4-10H2,1-3H3,InChI=1S/C22H29NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15-16,24H,6-9H2,1-5H3,InChI=1S/C22H29NO5/c1-14-15(7-8-19(25-3)22(14)28-6)11-18(24)17-13-21(27-5)20(26-4)12-16(17)9-10-23-2/h7-8,12-13,23H,9-11H2,1-6H3,InChI=1S/C23H25N5O/c1-16-7-9-17(10-8-16)19-13-24-23(26-19)21-15-29-12-11-28(21)14-22-25-18-5-3-4-6-20(18)27(22)2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,26),InChI=1S/C17H29N3O7/c1-24-5-2-18-14(21)9-11-8-12-16(26-11)15(22)13(27-12)10-19-17(23)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H,18,21)(H,19,23),InChI=1S/C22H29NO5/c1-13-9-18(24-2)19(25-3)11-14(13)10-17-16-12-20(26-4)22(28-6)21(27-5)15(16)7-8-23-17/h9,11-12,17,23H,7-8,10H2,1-6H3,InChI=1S/C22H29NO5/c1-11-9-23-10-12-7-17(24)14-4-3-13-15(19(25)28-2)8-20(18(13)14)21(12,26)6-5-16(11)22(20,23)27/h5-6,11-13,15-17,24,26-27H,3-4,7-10H2,1-2H3,InChI=1S/C23H25N5O/c1-27(2)19-9-7-16(8-10-19)22-25-26-23(29-22)17-11-12-28(14-17)15-18-13-24-21-6-4-3-5-20(18)21/h3-10,13,17,24H,11-12,14-15H2,1-2H3,InChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27),InChI=1S/C20H26FN5O2/c1-28-13-17-10-26(24-23-17)11-18-8-15-6-7-25(18)12-19(15)20(27)22-9-14-2-4-16(21)5-3-14/h2-5,10,15,18-19H,6-9,11-13H2,1H3,(H,22,27),InChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28),InChI=1S/C22H29NO5/c1-15(6-8-17-9-10-18(25-2)14-20(17)27-4)23-22(24)13-16-7-11-19(26-3)21(12-16)28-5/h7,9-12,14-15H,6,8,13H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-9-6-20-7-22(27)18-19(3)8-23(22)17-13(20)15(28-10(2)24)12(9)14(26)16(20)21(17,18)5-4-11(19)25/h11-18,25-27H,1,4-8H2,2-3H3,InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3,InChI=1S/C23H25N5O/c1-16-22(17(2)28(27-16)21-10-6-7-13-24-21)19-11-12-20(14-19)26-23(29)25-15-18-8-4-3-5-9-18/h3-13,19-20H,14-15H2,1-2H3,(H2,25,26,29),InChI=1S/C25H26N2O2/c1-29-22-9-7-18(8-10-22)14-26-15-19-13-21(17-26)25-23(20-5-3-2-4-6-20)11-12-24(28)27(25)16-19/h2-12,19,21H,13-17H2,1H3/p+1,InChI=1S/C22H29NO5/c1-9-5-20-7-13-15-19(3)8-14(28-10(2)24)17(25)22(15)16(23(13)18(19)26)12(20)4-11(9)6-21(20,22)27/h11-18,25-27H,1,4-8H2,2-3H3,InChI=1S/C23H25N5O/c29-23(24-19-9-5-2-6-10-19)21-15-27-12-11-18(21)13-20(27)14-28-16-22(25-26-28)17-7-3-1-4-8-17/h1-10,16,18,20-21H,11-15H2,(H,24,29),InChI=1S/C22H29NO5/c1-4-16-19-17-10-9-15(8-7-13(2)20(24)25)23(17)11-5-6-18(19)27-22(16)12-14(3)21(26)28-22/h9-10,12-13,16,18-19H,4-8,11H2,1-3H3,(H,24,25),InChI=1S/C22H29NO5/c1-8-4-21-7-11-16-20(3)5-10(25)6-22(16)17(21)14(26)12(8)15(28-9(2)24)13(21)18(22)23(11)19(20)27/h10-19,25-27H,1,4-7H2,2-3H3
387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.20774026,387.204573028,387.204573028,387.204573028,387.207053292,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.209281548,387.2026817640901,387.204573028,387.204573028,387.209281548,387.204573028,387.204573028,387.204573028,387.200550268,387.204573028,387.204573028,387.209281548,387.204573028,387.204573028,387.204573028,387.204573028,387.20591042,387.200550268,387.204573028,387.204573028,387.20591042,387.207053292,387.207053292,387.207053292,387.204573028,387.204573028,387.204573028,387.20591042,387.20670452409,387.204573028,387.20591042,387.204573028,387.204573028
CNP0394436,CNP0394639,CNP0256044,CNP0286858,CNP0405265,CNP0414511,CNP0401312,CNP0356221,CNP0108979,CNP0223691,CNP0013262,CNP0173855,CNP0188927,CNP0431871,CNP0434158,CNP0222634,CNP0120867,CNP0007502,CNP0067401,CNP0122356,CNP0246639,CNP0391165,CNP0311905,CNP0092523,CNP0075119,CNP0412620,CNP0296943,CNP0113022,CNP0415972,CNP0315436,CNP0418534,CNP0143669,CNP0384297,CNP0127726,CNP0007513,CNP0152433,CNP0236222,CNP0259572,CNP0253780,CNP0367646,CNP0137617,CNP0360790,CNP0424947,CNP0364212,CNP0054479,CNP0219443,CNP0263198,CNP0074964,CNP0335037,CNP0424784
C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H30ClN3O,C22H29NO5,C22H29NO5,C22H29NO5,C20H26FN5O2,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C20H29N5OS,C20H27N4O4+,C22H29NO5,C22H29NO5,C20H29N5OS,C22H29NO5,C22H29NO5,C22H29NO5,C17H29N3O7,C22H29NO5,C22H29NO5,C20H29N5OS,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C23H25N5O,C17H29N3O7,C22H29NO5,C22H29NO5,C23H25N5O,C20H26FN5O2,C20H26FN5O2,C20H26FN5O2,C22H29NO5,C22H29NO5,C22H29NO5,C23H25N5O,C25H27N2O2+,C22H29NO5,C23H25N5O,C22H29NO5,C22H29NO5
nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azaspirodecane derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrrolizidines,Pyridines and derivatives,Lupin alkaloids,nan,nan,Pyrroloazepines,nan
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CNP0298655,CNP0263606,CNP0381148,CNP0000153,CNP0107538,CNP0169290,CNP0208197,CNP0206472,CNP0229382,CNP0325035,CNP0327372,CNP0205417,CNP0044414,CNP0398057,CNP0163164,CNP0167922,CNP0110748,CNP0227239,CNP0197442,CNP0148780,CNP0259855,CNP0129194,CNP0296169,CNP0215645,CNP0317319,CNP0304447,CNP0242013,CNP0245303,CNP0122033,CNP0120520,CNP0158497,CNP0165893,CNP0212412,CNP0302167,CNP0327184,CNP0213569,CNP0239785,CNP0337031,CNP0283584,CNP0334773,CNP0124682,CNP0163450,CNP0197342,CNP0262364,CNP0317760,CNP0247306,CNP0313648,CNP0125976,CNP0176890,CNP0343754,CNP0279197,CNP0106446,CNP0153648,CNP0303739,CNP0246401,CNP0426689,CNP0279441,CNP0242230,CNP0073007,CNP0156356,CNP0392556,CNP0136069,CNP0221508,CNP0152819,CNP0186459,CNP0327182,CNP0146897,CNP0318291,CNP0233493,CNP0301491,CNP0161345,CNP0265514,CNP0349115,CNP0205136,CNP0018835,CNP0126775,CNP0106507,CNP0103670,CNP0146791,CNP0106817,CNP0268702,CNP0362310,CNP0365229,CNP0327705,CNP0154633,CNP0232748,CNP0308611,CNP0140495,CNP0076222,CNP0203120,CNP0078485,CNP0225766,CNP0000095,CNP0415374,CNP0278962,CNP0213460,CNP0430095,CNP0199063,CNP0303110,CNP0131130,CNP0358593,CNP0293507,CNP0265279,CNP0277059,CNP0176454,CNP0183173,CNP0337238,CNP0130183,CNP0175180,CNP0284131,CNP0303082,CNP0248482,CNP0287145,CNP0310885,CNP0330995,CNP0347793,CNP0423111,CNP0103466,CNP0137324,CNP0108715,CNP0201832,CNP0430087,CNP0419248,CNP0124768,CNP0306922,CNP0205215,CNP0237051,CNP0171360,CNP0055543,CNP0153604,CNP0330645,CNP0192714,CNP0148637,CNP0342912,CNP0309041,CNP0315466,CNP0316923,CNP0301643,CNP0338265,CNP0388204,CNP0254227,CNP0256875,CNP0279845,CNP0279150,CNP0310515
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nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,Prenol lipids,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Flavonoids,nan,nan,Naphthofurans,nan,nan,nan,nan,nan
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InChI=1S/C18H32O3/c1-3-4-8-17(15-20-2)13-14-21-18(19)12-11-16-9-6-5-7-10-16/h5-6,16-17H,3-4,7-15H2,1-2H3,InChI=1S/C18H32O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3,InChI=1S/C18H32O3/c1-3-5-7-8-9-10-11-12-13-14-17(19)16-21-18(20)15-6-4-2/h10-11,13-14,17,19H,3-9,12,15-16H2,1-2H3,InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h12-15,17,19H,2-11,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h9,11,16-17,19H,2-8,10,12-15H2,1H3,InChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3,InChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3,InChI=1S/C18H32O3/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-17-14-15-18(20)21-17/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3,InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21),InChI=1S/C18H32O3/c1-8-18(7,19)13-9-10-14(2)11-12-15-16(3,4)21-17(5,6)20-15/h8,10,15,19H,1,9,11-13H2,2-7H3,InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h10,12,14,16,19H,1-9,11,13,15,17H2,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8,11,14,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-14(2)9-7-10-15(3)11-8-12-18(6,19)16-13-20-17(4,5)21-16/h9,11,16,19H,7-8,10,12-13H2,1-6H3,InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17(20)18(4,5)21/h9-10,17,20-21H,6-8,11-13H2,1-5H3,InChI=1S/C18H32O3/c1-7-10-18(6,14(5)19)17(20)21-16-11-13(4)8-9-15(16)12(2)3/h12-13,15-16H,7-11H2,1-6H3,InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-5-9-10-14(6-2)11-15(7-3)13-18(8-4)16(19)12-17(20)21-18/h13-14,16,19H,5-12H2,1-4H3,InChI=1S/C18H32O3/c1-2-3-6-9-15-12-13-16(17(19)14-15)10-7-4-5-8-11-18(20)21/h12-13,15-17,19H,2-11,14H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,17,19H,2,5,7,9-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,11,14,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16(20)11-12-18(15,5)21/h7,15-16,20-21H,6,8-12H2,1-5H3,InChI=1S/C18H32O3/c1-2-3-4-8-11-16(19)12-9-6-5-7-10-13-17-14-15-18(20)21-17/h17H,2-15H2,1H3,InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8H,2-6,9-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-16(2,20)9-5-6-14-15(19)8-7-13-12-17(3,21)10-11-18(13,14)4/h13-14,20-21H,5-12H2,1-4H3,InChI=1S/C18H32O3/c1-4-5-6-7-9-12-16(2)15-17(21-3)13-10-8-11-14-18(19)20/h8,10,15,17H,4-7,9,11-14H2,1-3H3,(H,19,20),InChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3,InChI=1S/C18H32O3/c1-13(19)21-16(2,3)14-8-11-17(4)9-7-10-18(5,20-6)15(17)12-14/h14-15H,7-12H2,1-6H3,InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h5-6H,2-4,7-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4H,2,5-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,14,19H,2-5,7,9-13,15-16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-13(6-4-5-11-19)14-7-9-17(2,20)15-8-10-18(3,21)16(15)12-14/h14-16,19-21H,1,4-12H2,2-3H3,InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21),InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(2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CNP0427412,CNP0184215,CNP0238335,CNP0157086,CNP0110816,CNP0264811,CNP0305510,CNP0326475,CNP0236018,CNP0219728,CNP0354797,CNP0198415,CNP0081785,CNP0356469,CNP0331802,CNP0196609,CNP0160318,CNP0367603,CNP0284424,CNP0276418,CNP0097654,CNP0158677,CNP0403326,CNP0088109,CNP0276161,CNP0331851,CNP0113533,CNP0172274,CNP0207350,CNP0200287,CNP0302662,CNP0103995,CNP0319317,CNP0294813,CNP0376112,CNP0154332,CNP0306597,CNP0313064,CNP0151855,CNP0435696,CNP0181450,CNP0241304,CNP0314386,CNP0275340,CNP0302110,CNP0202303,CNP0322921,CNP0079903,CNP0293970,CNP0261934,CNP0138202,CNP0326924,CNP0303708,CNP0310058,CNP0034295
C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C18H32O3,C16H30N3O2+
nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,Quinuclidines
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CNP0171429,CNP0101737,CNP0107018,CNP0136229,CNP0393314,CNP0085953,CNP0353400,CNP0123079,CNP0322425,CNP0193711,CNP0227860,CNP0082161,CNP0192404,CNP0103897,CNP0141812,CNP0082152,CNP0084942,CNP0085406,CNP0137800,CNP0424964,CNP0329562,CNP0359852,CNP0284942,CNP0083399,CNP0381609,CNP0327825,CNP0032766,CNP0153431,CNP0417764,CNP0112105,CNP0389714,CNP0083469,CNP0346654,CNP0430628,CNP0082842,CNP0161178,CNP0170154,CNP0212492,CNP0241053,CNP0317460,CNP0423984,CNP0179680,CNP0236285,CNP0279621,CNP0254027,CNP0431919,CNP0431028,CNP0403661,CNP0229743,CNP0126239,CNP0216080,CNP0428435,CNP0220225,CNP0429429,CNP0197036,CNP0303344,CNP0347653,CNP0299861,CNP0239503,CNP0247953,CNP0183003,CNP0003057,CNP0121503,CNP0139869,CNP0245726,CNP0138935,CNP0432793,CNP0157947,CNP0271586,CNP0232029,CNP0436316,CNP0382684,CNP0211223,CNP0295529,CNP0429588,CNP0235231,CNP0276790,CNP0392807,CNP0110405,CNP0124563,CNP0125703,CNP0324025,CNP0425677,CNP0300016,CNP0162427,CNP0348021,CNP0177052,CNP0079714,CNP0306681,CNP0087451,CNP0217878,CNP0347217,CNP0108558,CNP0158153,CNP0069462,CNP0119196,CNP0286470,CNP0253711,CNP0190899,CNP0202453,CNP0223236,CNP0301938,CNP0210466,CNP0256158,CNP0249895,CNP0121302,CNP0110990,CNP0334188,CNP0354325,CNP0338355,CNP0293025,CNP0417016,CNP0358739,CNP0236847,CNP0147118,CNP0311549,CNP0284190,CNP0220870,CNP0132096,CNP0085037,CNP0294613,CNP0111938,CNP0186120,CNP0113387,CNP0077720,CNP0182860,CNP0430501,CNP0231232,CNP0293748,CNP0110285,CNP0278213,CNP0152480,CNP0261880,CNP0307772,CNP0328864,CNP0077721,CNP0071408,CNP0168196,CNP0427408,CNP0229033,CNP0235209,CNP0199964,CNP0327982,CNP0410622,CNP0166906,CNP0160873,CNP0106423,CNP0258839,CNP0263701,CNP0425555,CNP0161802,CNP0338795,CNP0245673,CNP0200527,CNP0111699,CNP0206480,CNP0149511,CNP0240970,CNP0250634,CNP0231875,CNP0348621,CNP0279945,CNP0078907,CNP0287203,CNP0183551,CNP0422584,CNP0125616,CNP0278978,CNP0203536,CNP0253961,CNP0269680,CNP0132498,CNP0105292,CNP0344157,CNP0348388,CNP0130974,CNP0099746,CNP0192034,CNP0108178,CNP0224055,CNP0225476,CNP0323966,CNP0344539,CNP0269574,CNP0259697,CNP0316610,CNP0306674,CNP0250476,CNP0406760,CNP0017666,CNP0281241,CNP0305248,CNP0138656,CNP0210812,CNP0313332,CNP0228362,CNP0319498,CNP0220946,CNP0231859,CNP0188849,CNP0139088,CNP0160805,CNP0326087,CNP0167303,CNP0138184,CNP0001651,CNP0001677,CNP0161060,CNP0431957,CNP0279887,CNP0298703,CNP0227899,CNP0419043,CNP0355480,CNP0135726,CNP0189366,CNP0318383,CNP0234781,CNP0361562,CNP0126271,CNP0180427,CNP0263959,CNP0110909,CNP0332540,CNP0319810,CNP0417996,CNP0262633,CNP0287143,CNP0363204,CNP0216812,CNP0287628,CNP0271584,CNP0239518,CNP0265720,CNP0249349,CNP0005549,CNP0149357,CNP0254600,CNP0367632,CNP0109478,CNP0418092,CNP0078607,CNP0158703,CNP0201667,CNP0306286,CNP0243614,CNP0122471,CNP0152501,CNP0211532,CNP0323506,CNP0179739,CNP0327187,CNP0152767,CNP0112970,CNP0408611,CNP0277449,CNP0267900,CNP0327590,CNP0329063,CNP0163722,CNP0151496,CNP0276446,CNP0393145,CNP0233272,CNP0271181,CNP0279772,CNP0211077,CNP0396630,CNP0259567,CNP0321295,CNP0301281,CNP0164587,CNP0292552,CNP0306997,CNP0329479,CNP0265451,CNP0315624,CNP0368478,CNP0185015,CNP0129168,CNP0359965,CNP0210549,CNP0109714,CNP0329679,CNP0289496,CNP0183226,CNP0211366,CNP0211845,CNP0100890,CNP0122059,CNP0227536,CNP0335737,CNP0247868,CNP0433856,CNP0355917,CNP0281008,CNP0128500,CNP0297989,CNP0146147,CNP0113185,CNP0167871,CNP0213210,CNP0315164,CNP0091914,CNP0112078,CNP0322760,CNP0328413,CNP0111213,CNP0291546,CNP0275946,CNP0284082,CNP0350225,CNP0119077,CNP0255909,CNP0329644,CNP0175772,CNP0167392,CNP0411422,CNP0183358,CNP0236414,CNP0314338,CNP0191507,CNP0168488,CNP0238739,CNP0056598,CNP0158100,CNP0166958,CNP0078610,CNP0405797,CNP0124826,CNP0281766,CNP0150303,CNP0334007,CNP0155986,CNP0263718,CNP0217309,CNP0115951,CNP0311800,CNP0148604,CNP0139728,CNP0154942,CNP0419387,CNP0308474,CNP0266181,CNP0124279,CNP0127018,CNP0139990,CNP0132371,CNP0208542,CNP0274417,CNP0131068,CNP0330911
C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C18H30N3O3+,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C16H28N6O2+2,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4
Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan
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1.0,0.737205522187667,0.710075242602251,0.6280609007316875,0.5612880637212323,0.4015974383670918,0.38237892390236
InChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1,InChI=1S/C15H20N2O4/c1-9(18)16-6-11-10-4-5-17(2)7-12(10)13(19-3)15-14(11)20-8-21-15/h4-8H2,1-3H3,(H,16,18)/p+1,InChI=1S/C15H20N2O4/c1-9(16-18)6-11-13-10(4-5-17(11)2)7-12-14(15(13)19-3)21-8-20-12/h7,11,18H,4-6,8H2,1-3H3/p+1,InChI=1S/C13H19N5O3/c1-4-5-7-18-9-10(15-12(18)14-6-8-19)16(2)13(21)17(3)11(9)20/h4-5,19H,6-8H2,1-3H3,(H,14,15),InChI=1S/C13H19N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-4-6-19)17(3)13(21)16-11(9)20/h19H,1,4-7H2,2-3H3,(H,14,15)(H,16,20,21),InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18),InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
293.15068073191003,293.14958357209,293.14958357209,293.148789468,293.148789468,293.14745207600004,293.14745207600004
CNP0201522,CNP0302275,CNP0054276,CNP0369758,CNP0180658,CNP0002613,CNP0090317
C15H21N2O4-,C15H21N2O4+,C15H21N2O4+,C13H19N5O3,C13H19N5O3,C12H23NO7,C12H23NO7
nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan
O=C([O-])C(NC(=O)NCC=1C=CC=C(OC)C1)CC(C)C,O=C(NCC=1C=2OCOC2C(OC)=C3C1CC[NH+](C)C3)C,ON=C(C)CC1C2=C(OC)C=3OCOC3C=C2CC[NH+]1C,O=C1C2=C(N=C(NCCO)N2CC=CC)N(C(=O)N1C)C,O=C1NC(=O)N(C=2N=C(NCCCO)N(C12)CC(=C)C)C,O=C(O)C(NCC1(O)OC(CO)C(O)C1O)C(C)CC,O=C(O)C(NCC1(O)OC(CO)C(O)C1O)CC(C)C
483,483,483,483,483,483,483
1.0,0.034336645073709496,0.03381294105529243,0.032068956710995786,0.03075931000261449,0.028830106364981543,0.02844602353406135
1.0,0.7788875955798352,0.7408811243864646,0.7401382475767733,0.7024399380515943,0.6913382404707391,0.6586333345635356,0.5815374523555019,0.5375611236547742,0.4391555574738076,0.2865282823479015,0.2046209112596607
InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15),InChI=1S/C12H20O7/c1-6(13)19-11(2)4-7(14)12(16)5-8(15)18-10(17-3)9(11)12/h7-10,14-16H,4-5H2,1-3H3,InChI=1S/C12H20O7/c1-12(3-2-6(14)4-12)19-11-10(17)9(16)8(15)7(5-13)18-11/h2-3,6-11,13-17H,4-5H2,1H3,InChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2,InChI=1S/C12H20O7/c1-2-3-4-5-8(14)19-12-11(17)10(16)9(15)7(6-13)18-12/h4-5,7,9-13,15-17H,2-3,6H2,1H3,InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3,InChI=1S/C15H17NO4/c1-9(17)12-7-11-10(4-5-16(12)2)6-13-15(14(11)18-3)20-8-19-13/h6-7H,4-5,8H2,1-3H3/p+1,InChI=1S/C12H20O7/c1-6-9(18-7(2)13)12(4,15)10(16-5)11(17-6)19-8(3)14/h6,9-11,15H,1-5H3,InChI=1S/C12H20O7/c1-6-9(15-4)10(16-5)11(18-7(2)13)12(17-6)19-8(3)14/h6,9-12H,1-5H3,InChI=1S/C13H16N4O3/c1-19-8-12(18)15-5-9-6-20-7-11-16-10-3-2-4-14-13(10)17(9)11/h2-4,9H,5-8H2,1H3,(H,15,18),InChI=1S/C15H17NO4/c1-16(2)7-8-6-11-9-4-3-5-10(9)15(19)20-14(11)13(18)12(8)17/h6,17-18H,3-5,7H2,1-2H3/p+1,InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/p-1
276.12090298000004,276.12090298000004,276.12090298000004,276.12090298000004,276.12090298,276.12090298000004,276.12303447609,276.12090298000004,276.12090298000004,276.122240372,276.12303447609,276.12413163591003
CNP0308308,CNP0333964,CNP0426141,CNP0270307,CNP0174847,CNP0163954,CNP0062483,CNP0386041,CNP0237062,CNP0014965,CNP0029703,CNP0272601
C12H20O7,C12H20O7,C12H20O7,C12H20O7,C12H20O7,C12H20O7,C15H18NO4+,C12H20O7,C12H20O7,C13H16N4O3,C15H18NO4+,C15H18NO4-
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan
O=C(O)CC(OC(=O)CC(OC(=O)CC(O)C)C)C,O=C(OC1(C)CC(O)C2(O)CC(O)OC(OC)C21)C,OCC1OC(OC2(C=CC(O)C2)C)C(O)C(O)C1O,OCC1OC(OC2C=CCCC2O)C(O)C(O)C1O,O=C(OC1OC(CO)C(O)C(O)C1O)C=CCCC,O=C(OCC)CC(O)(C(=O)OCC)CC(=O)OCC,O=C(C1=CC=2C(OC)=C3OCOC3=CC2CC[NH+]1C)C,O=C(OC1OC(C)C(OC(=O)C)C(O)(C)C1OC)C,O=C(OC1OC(C)C(OC)C(OC)C1OC(=O)C)C,O=C(NCC1N2C=3N=CC=CC3N=C2COC1)COC,O=C1OC=2C(O)=C(O)C(=CC2C3=C1CCC3)C[NH+](C)C,O=C([O-])C1C2OC3(C=C2)CN(C(=O)C13)C4CCCCC4
484,484,484,484,484,484,484,484,484,484,484,484
1.0,0.011707611257069038,0.011394901883911006,0.011397653643457954,0.011176680293855625,0.011147488621703214,0.011304906215357492,0.0103778813785617,0.010076224449659292,0.009480179511025954,0.008583656273726948,0.008070704915096288
1.0,0.7311157536502847,0.7311157536502847,0.7171439558032195,0.7101921293112107,0.7089067176599542,0.6827410904571971,0.6774784815672976,0.6561546903191281,0.6470028292009202,0.6453412854153266,0.6377255565543783,0.6359787339562587,0.6340539109883295,0.6258899264915527,0.6229445511173429,0.6163107802842966,0.6122733030411561,0.6035964414381115,0.593106922619778,0.593106922619778,0.5838282666284974,0.5739800749703635,0.559256842345856,0.5590084827306854,0.558818956776576,0.5521351910732489,0.5521351910732489,0.5521351910732489,0.5328639876019661,0.5191577368703997,0.5124349927408847,0.5045193742700014,0.4889260397091048,0.4888999483510826,0.4864615087048748,0.4846192546908229,0.4846192546908229,0.482952820931653,0.4681248718327955,0.4677003658590981,0.4471593315844381,0.4459715856927433,0.4298532408472478,0.423855262683468,0.4100026298240819,0.4070617684565313,0.3863519989747553,0.3765974129551591,0.3738998824285749,0.3714573597108572,0.3660430870412051,0.3402903914173618,0.3358795118714204,0.2955762152439799,0.2556665287954289,0.2463020838698559,0.222375860032593,0.2201741105075617,0.2153676783801765,0.2062514500916387,0.203400342465571,0.2028756017503691,0.1494558883202814,0.1439759750362497,0.1212670105560637,0.1175268823274091,0.1104772771758932,0.1104772771758932,0.1093591210013451,0.1093305324852473,0.1093305324852473,0.1093305324852473,0.1079789625995411,0.1003354129058789,0.1003354129058789
InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23),InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-26-16(2)23(9-7-20(17)26)32-15-24(29)27-11-10-18-14-28-22-8-6-19(31-3)13-21(18)22/h6-9,12-14,28H,4-5,10-11,15H2,1-3H3,(H,27,29),InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-23-11-16(2)10-22(26(17)23)32-15-24(29)27-9-8-18-14-28-21-7-6-19(31-3)13-20(18)21/h6-7,10-14,28H,4-5,8-9,15H2,1-3H3,(H,27,29),InChI=1S/C28H24N4O2/c1-34-20-12-10-19(11-13-20)28-22(15-29-31-28)21-14-26(33)30-24-8-5-9-25-27(24)23(21)17-32(25)16-18-6-3-2-4-7-18/h2-13,15,17,21H,14,16H2,1H3,(H,29,31)(H,30,33),InChI=1S/C26H28N2O5/c1-15-19-6-9-23(32-4)16(2)25(19)33-26(30)20(15)7-10-24(29)27-12-11-17-14-28-22-8-5-18(31-3)13-21(17)22/h5-6,8-9,13-14,28H,7,10-12H2,1-4H3,(H,27,29),InChI=1S/C24H27N5O4/c1-15(2)20(21(30)25-18(22(31)32)14-16-8-4-3-5-9-16)27-24(33)29-13-12-28-19-11-7-6-10-17(19)26-23(28)29/h3-11,15,18,20H,12-14H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)/p-1,InChI=1S/C22H29FN4O3S/c1-30-14-18-6-3-9-27(18)13-20-25-19(15-31-20)22(29)7-10-26(11-8-22)21(28)24-17-5-2-4-16(23)12-17/h2,4-5,12,15,18,29H,3,6-11,13-14H2,1H3,(H,24,28),InChI=1S/C22H29FN4O3S/c1-30-14-18-3-2-10-27(18)13-20-25-19(15-31-20)22(29)8-11-26(12-9-22)21(28)24-17-6-4-16(23)5-7-17/h4-7,15,18,29H,2-3,8-14H2,1H3,(H,24,28),InChI=1S/C26H28N2O5/c1-32-20-10-6-17(7-11-20)16-19-4-3-5-22-25(19)27-28(23(29)14-15-24(30)31)26(22)18-8-12-21(33-2)13-9-18/h6-13,16,22,26H,3-5,14-15H2,1-2H3,(H,30,31),InChI=1S/C26H28N2O5/c1-15(9-11-22(29)27-20-6-5-7-21-17(20)12-13-28(21)3)8-10-18-24(30)23-19(14-33-26(23)31)16(2)25(18)32-4/h5-8,12-13,30H,9-11,14H2,1-4H3,(H,27,29),InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-3-5-9-19(16)26)30-23(32)25(2)21-18(12-14-29(25)24(30)33)17-8-4-6-10-20(17)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31),InChI=1S/C26H28N2O5/c1-16-12-21(32-15-23(29)28-10-8-19(9-11-28)25(27)30)24-17(2)20(26(31)33-22(24)13-16)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H2,27,30),InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30),InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-9-17(26)10-8-16)30-23(32)25(2)21-19(12-14-29(25)24(30)33)18-5-3-4-6-20(18)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31),InChI=1S/C25H25FN4O3/c1-14(2)20(22(31)27-16-10-8-15(26)9-11-16)30-23(32)25(3)21-18(12-13-29(25)24(30)33)17-6-4-5-7-19(17)28-21/h4-11,14,20,28H,12-13H2,1-3H3,(H,27,31),InChI=1S/C26H28N2O5/c1-14(2)10-20-25(30)27-15(3)18-13-22(33-5)21(32-4)11-16(18)12-23(27)26(31)19-9-7-6-8-17(19)24(29)28(20)26/h6-9,11,13-14,20,23,31H,3,10,12H2,1-2,4-5H3,InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29),InChI=1S/C20H32O11/c1-27-13-7-15(14(28-2)6-11(13)4-3-5-21)30-12(8-22)10-29-20-19(26)18(25)17(24)16(9-23)31-20/h6-7,12,16-26H,3-5,8-10H2,1-2H3,InChI=1S/C21H28N4O7/c1-30-15-11-13(12-16(31-2)17(15)32-3)10-14-18(26)24-21(29)25(19(14)27)9-7-5-4-6-8-23-20(22)28/h10-12H,4-9H2,1-3H3,(H3,22,23,28)(H,24,26,29),InChI=1S/C26H28N2O5/c1-15(9-11-22(29)28-21-7-5-6-20-17(21)12-13-27-20)8-10-18-24(31-3)16(2)19-14-33-26(30)23(19)25(18)32-4/h5-8,12-13,27H,9-11,14H2,1-4H3,(H,28,29),InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-8-7-17-11-12-27-21(17)13-18)5-9-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7-8,11-13,27H,6,9-10,14H2,1-4H3,(H,28,29),InChI=1S/C25H25FN4O3/c26-20-7-3-1-5-16(20)12-29-23(32)22-9-18(31)13-30(22)25(24(29)33)14-28(15-25)11-17-10-27-21-8-4-2-6-19(17)21/h1-8,10,18,22,27,31H,9,11-15H2,InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29),InChI=1S/C26H28N2O5/c1-26(2)10-7-19-20(33-26)13-21(31-15-22(29)28-14-16-8-11-27-12-9-16)23-17-5-3-4-6-18(17)25(30)32-24(19)23/h8-9,11-13H,3-7,10,14-15H2,1-2H3,(H,28,29),InChI=1S/C28H24N4O2/c33-25(29-16-14-19-8-2-1-3-9-19)18-32-24-13-7-5-10-20(24)21-15-17-31-27(26(21)32)30-23-12-6-4-11-22(23)28(31)34/h1-13H,14-18H2,(H,29,33),InChI=1S/C26H28N2O5/c1-26(2)10-9-19-20(33-26)12-21(31-15-22(29)28-14-16-6-5-11-27-13-16)23-17-7-3-4-8-18(17)25(30)32-24(19)23/h5-6,11-13H,3-4,7-10,14-15H2,1-2H3,(H,28,29),InChI=1S/C28H24N4O2/c1-18-9-5-6-12-20(18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-13-7-8-14-23(21)30-26(22)27(32)19-10-3-2-4-11-19/h2-14,16,24,27,30H,15,17H2,1H3,InChI=1S/C28H24N4O2/c1-18-11-13-19(14-12-18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-9-5-6-10-23(21)30-26(22)27(32)20-7-3-2-4-8-20/h2-14,16,24,27,30H,15,17H2,1H3,InChI=1S/C28H24N4O2/c33-25-18-31(29-16-15-19-9-3-1-4-10-19)28(34)24-17-22-21-13-7-8-14-23(21)30-26(22)27(32(24)25)20-11-5-2-6-12-20/h1-14,16,24,27,30H,15,17-18H2,InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-7-9-21-17(13-18)11-12-27-21)5-8-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7,9,11-13,27H,6,8,10,14H2,1-4H3,(H,28,29),InChI=1S/C22H26F2N4O4/c1-13-6-19(27-32-13)22(31)26-18-5-3-4-15(9-20(29)28(2)12-18)21(3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448.19446184399993,448.199821996,448.199821996,448.189926008,448.199821996,448.19902789191,448.194440008,448.194440008,448.199821996,448.199821996,448.19106888,448.199821996,448.199821996,448.19106888,448.19106888,448.199821996,448.199821996,448.1944618439999,448.1957992359999,448.199821996,448.199821996,448.19106888,448.199821996,448.199821996,448.189926008,448.199821996,448.189926008,448.189926008,448.189926008,448.199821996,448.192211752,448.199821996,448.199821996,448.1933546240001,448.199821996,448.199821996,448.199821996,448.199821996,448.199821996,448.1973773840001,448.199821996,448.199821996,448.1965933400899,448.199821996,448.199821996,448.199821996,448.199821996,448.1962345120001,448.1998219959999,448.1885886159999,448.188588616,448.19446184399993,448.1885886159999,448.199821996,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.196668264,448.188588616,448.188588616,448.1885886159999,448.191959744,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616,448.188588616
CNP0237489,CNP0391543,CNP0391562,CNP0410662,CNP0342038,CNP0049168,CNP0007666,CNP0007667,CNP0176499,CNP0115702,CNP0349577,CNP0217284,CNP0381860,CNP0380950,CNP0385567,CNP0328178,CNP0010030,CNP0298826,CNP0361026,CNP0111378,CNP0199330,CNP0062896,CNP0281964,CNP0280883,CNP0402658,CNP0389972,CNP0196583,CNP0205115,CNP0377818,CNP0392605,CNP0173507,CNP0400777,CNP0409606,CNP0012794,CNP0165821,CNP0389792,CNP0235951,CNP0332066,CNP0366838,CNP0407121,CNP0399617,CNP0337294,CNP0051024,CNP0183093,CNP0234918,CNP0354511,CNP0153682,CNP0016593,CNP0414303,CNP0242763,CNP0394102,CNP0128465,CNP0264670,CNP0358130,CNP0426267,CNP0312285,CNP0072452,CNP0332980,CNP0080529,CNP0246962,CNP0072797,CNP0301644,CNP0238819,CNP0387225,CNP0420055,CNP0296865,CNP0220996,CNP0224886,CNP0392893,CNP0099162,CNP0211279,CNP0279699,CNP0362530,CNP0210050,CNP0219777,CNP0227391
C20H32O11,C26H28N2O5,C26H28N2O5,C28H24N4O2,C26H28N2O5,C24H26N5O4-,C22H29FN4O3S,C22H29FN4O3S,C26H28N2O5,C26H28N2O5,C25H25FN4O3,C26H28N2O5,C26H28N2O5,C25H25FN4O3,C25H25FN4O3,C26H28N2O5,C26H28N2O5,C20H32O11,C21H28N4O7,C26H28N2O5,C26H28N2O5,C25H25FN4O3,C26H28N2O5,C26H28N2O5,C28H24N4O2,C26H28N2O5,C28H24N4O2,C28H24N4O2,C28H24N4O2,C26H28N2O5,C22H26F2N4O4,C26H28N2O5,C26H28N2O5,C19H27F3N4O5,C26H28N2O5,C26H28N2O5,C26H28N2O5,C26H28N2O5,C26H28N2O5,C24H27F3N2O3,C26H28N2O5,C26H28N2O5,C23H30NO8+,C26H28N2O5,C26H28N2O5,C26H28N2O5,C26H28N2O5,C27H26F2N2O2,C26H28N2O5,C27H28O6,C27H28O6,C20H32O11,C27H28O6,C26H28N2O5,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C22H32N4O2S2,C27H28O6,C27H28O6,C27H28O6,C24H32O6S,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6,C27H28O6
nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazines,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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InChI=1S/C23H40N8O12/c24-7-1-2-8-25-19(36)15(6-4-10-31(43)13-34)28-21(38)16(11-32)29-22(39)17(18(35)23(40)41)30-20(37)14(26-12-33)5-3-9-27-42/h12-18,32,35,43H,1-11,24H2,(H,25,36)(H,26,33)(H,28,38)(H,29,39)(H,30,37)(H,40,41),InChI=1S/C31H42NO12/c1-5-18-20(12-25(36)37)19(29(40)41-4)8-9-22(18)43-31(15-35)28(39)27(38)30(24(14-34)44-31)13-17-11-21(16(2)3)32-26(17)23(42-30)7-6-10-33/h5,8,11,13,16,18,20,22,24,27-28,33-35,38-39H,1,6-7,9-10,12,14-15H2,2-4H3,(H,36,37)/q-1,InChI=1S/C33H40N4O6S/c1-20(38)36-25-8-6-22-18-29(41-2)31(42-3)32(43-4)30(22)23-7-9-26(28(39)19-24(23)25)37-27(13-17-44-5)33(40)35-16-12-21-10-14-34-15-11-21/h7,9-11,14-15,18-19,25,27H,6,8,12-13,16-17H2,1-5H3,(H,35,40)(H,36,38)(H,37,39),InChI=1S/C33H40N4O6S/c1-20(38)36-25-11-9-21-18-29(41-2)31(42-3)32(43-4)30(21)23-10-12-26(28(39)19-24(23)25)37-27(14-17-44-5)33(40)35-16-13-22-8-6-7-15-34-22/h6-8,10,12,15,18-19,25,27H,9,11,13-14,16-17H2,1-5H3,(H,35,40)(H,36,38)(H,37,39),InChI=1S/C34H40N2O9/c1-40-20-7-8-21-22-10-11-36-17-19-14-26(45-29(37)9-6-18-12-27(41-2)33(43-4)28(13-18)42-3)32(38)30(34(39)44-5)23(19)16-25(36)31(22)35-24(21)15-20/h6-9,12-13,15,19,23,25-26,30,32,35,38H,10-11,14,16-17H2,1-5H3,InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37-38H,1,9-11H2,2-7H3,InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3,InChI=1S/C36H36N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,44H,1,10-12H2,2-8H3,InChI=1S/C34H40N2O9/c35-26-16-19(10-12-36-26)9-11-34(43)31(41)25(17-37)45-33(32(34)42)44-24-8-4-7-21-28(24)30(40)27-22(29(21)39)14-20(15-23(27)38)13-18-5-2-1-3-6-18/h4,7-8,10,12,14-16,18,22,25,27,31-33,37-38,41-43H,1-3,5-6,9,11,13,17H2,(H2,35,36),InChI=1S/C33H40N4O6S/c1-19(38)35-23-14-12-20-17-27(41-2)31(42-3)32(43-4)30(20)21-13-15-24(26(39)18-22(21)23)34-16-7-5-6-11-29(40)37-33-36-25-9-8-10-28(25)44-33/h13,15,17-18,23H,5-12,14,16H2,1-4H3,(H,34,39)(H,35,38)(H,36,37,40),InChI=1S/C33H40N4O6S/c1-7-17(2)29(32(40)37-33-36-24-9-8-10-27(24)44-33)35-23-14-12-20-21(16-25(23)39)22(34-18(3)38)13-11-19-15-26(41-4)30(42-5)31(43-6)28(19)20/h12,14-17,22,29H,7-11,13H2,1-6H3,(H,34,38)(H,35,39)(H,36,37,40),InChI=1S/C33H40N4O6S/c1-19(38)35-23-14-12-20-17-27(41-2)31(42-3)32(43-4)30(20)21-13-15-24(26(39)18-22(21)23)34-16-8-11-29(40)37-33-36-25-9-6-5-7-10-28(25)44-33/h13,15,17-18,23H,5-12,14,16H2,1-4H3,(H,34,39)(H,35,38)(H,36,37,40),InChI=1S/C34H40N2O9/c1-33(2,39)15-18-21-26(16-11-13-19(40-7)28(42-9)24(16)35(5)31(21)37)44-30-22-27(45-34(3,4)23(18)30)17-12-14-20(41-8)29(43-10)25(17)36(6)32(22)38/h11-14,18,23,30,39H,15H2,1-10H3,InChI=1S/C35H40O10/c1-21(36)41-28-29(44-31(39)24-15-11-8-12-16-24)33(5)26(43-27(38)18-17-23-13-9-7-10-14-23)19-25-20-35(33,45-32(25,3)4)34(6,40)30(28)42-22(2)37/h7-18,25-26,28-30,40H,19-20H2,1-6H3,InChI=1S/C35H40O10/c1-22(36)41-21-34-28(43-29(38)17-16-24-12-8-6-9-13-24)18-26-19-35(34,45-32(26,3)4)33(5,40)20-27(42-23(2)37)30(34)44-31(39)25-14-10-7-11-15-25/h6-17,26-28,30,40H,18-21H2,1-5H3,InChI=1S/C38H38NO7/c1-22(2)8-9-25(20-24-6-4-7-28-27(24)14-15-30-29(28)16-17-39-30)33-35(43)38(44-3)37(45-19-5-18-40)34-31(42)21-32(46-36(33)34)23-10-12-26(41)13-11-23/h4,6-7,10-17,21-22,25,40-41,43H,5,8-9,18-20H2,1-3H3/q-1,InChI=1S/C35H40O10/c1-21(36)41-26-20-33(5,40)35-29(42-22(2)37)25(32(3,4)45-35)19-27(43-31(39)24-15-11-8-12-16-24)34(35,6)30(26)44-28(38)18-17-23-13-9-7-10-14-23/h7-18,25-27,29-30,40H,19-20H2,1-6H3,InChI=1S/C35H40O10/c1-20(2)23-13-12-22-10-8-21(9-11-22)6-5-7-28(38)42-31-29-27(45-35(3,4)32(31)44-33(23)39)15-14-24-26(18-36)25(16-17-41-19-37)34(40)43-30(24)29/h8-11,14-15,31-32,36-37H,5-7,12-13,16-19H2,1-4H3,InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3,InChI=1S/C35H40O10/c1-18(2)9-21-12-23(13-22(31(21)41)10-19-5-3-7-25(39)11-19)34-33(43)32(42)30-28(45-34)15-26(40)29-20(6-4-8-36)14-27(44-35(29)30)24(16-37)17-38/h3,5,7,11-13,15,18,20,24,27,36-41,43H,4,6,8-10,14,16-17H2,1-2H3,InChI=1S/C34H39N2O9/c1-16-10-20-26(22(38)11-16)29(40)27-19(28(20)39)5-2-6-23(27)44-32-31(42)34(43,30(41)24(14-37)45-32)15-33-9-3-4-18(33)8-7-17-13-36-25(35)12-21(17)33/h2,5-6,10-13,18,20,24,26,30-32,36-38,41-43H,3-4,7-9,14-15,35H2,1H3/p+1,InChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3,InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3,InChI=1S/C29H50O10S2/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5/h17-18,20-27H,7-16H2,1-6H3,(H,31,32,33)(H,34,35,36)/p-2,InChI=1S/C29H50O10S2/c1-18(2)19(13-16-30)5-6-20(17-38-40(32,33)34)22-9-10-23-21-7-8-25-27(31)26(39-41(35,36)37)12-15-29(25,4)24(21)11-14-28(22,23)3/h13,18,20-27,30-31H,5-12,14-17H2,1-4H3,(H,32,33,34)(H,35,36,37)/p-2
620.27656872,620.2712493639101,620.2668559999998,620.2668559999998,620.27338086,620.2634848719998,620.263484872,620.2634848719998,620.27338086,620.2668559999998,620.2668559999998,620.2668559999998,620.27338086,620.2621474799998,620.2621474799998,620.2653761359102,620.2621474799998,620.2621474800001,620.2621474799998,620.26214748,620.27283228009,620.2621474799998,620.2621474799998,620.2699868958198,620.2699868958199
CNP0367156,CNP0006974,CNP0407232,CNP0276328,CNP0234434,CNP0426489,CNP0359578,CNP0338773,CNP0006745,CNP0269319,CNP0408167,CNP0403505,CNP0160874,CNP0294263,CNP0362100,CNP0009583,CNP0148973,CNP0034230,CNP0086758,CNP0061780,CNP0158804,CNP0162360,CNP0259983,CNP0077364,CNP0118225
C23H40N8O12,C31H42NO12-,C33H40N4O6S,C33H40N4O6S,C34H40N2O9,C36H36N4O6,C36H36N4O6,C36H36N4O6,C34H40N2O9,C33H40N4O6S,C33H40N4O6S,C33H40N4O6S,C34H40N2O9,C35H40O10,C35H40O10,C38H38NO7-,C35H40O10,C35H40O10,C35H40O10,C35H40O10,C34H40N2O9+,C35H40O10,C35H40O10,C29H48O10S2-2,C29H48O10S2-2
nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan
O=NCCCC(NC=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCN)CCCN(O)C=O)CO)C(O)C(=O)O,O=C(O)CC1C(=CCC(OC2(OC(CO)C3(OC(=C4N=C([CH-]C4=C3)C(C)C)CCCO)C(O)C2O)CO)C1C=C)C(=O)OC,O=C1C=C2C(=CC=C1NC(C(=O)NCCC=3C=CN=CC3)CCSC)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C1C=C2C(=CC=C1NC(C(=O)NCCC3=NC=CC=C3)CCSC)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1O)C=CC6=CC(OC)=C(OC)C(OC)=C6,O=CC1=C2C=C3NC(=CC4=NC(=C5C6=NC(=CC(N2)=C1CC)C(=C6C(=O)C5C(=O)OC)C)C(CCC(=O)OC)C4C)C(=C3C=C)C,O=CC=1C=2N=C(C=C3NC=4C(C(=O)C(C(=O)OC)C4C5=NC(=CC=6NC(C2)=C(C=C)C6C)C(C)C5CCC(=O)OC)=C3C)C1CC,O=C(OC)CCC1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC=6C(C(=O)C(O)(C(=O)OC)C62)=C5C)C(=C4C)CC)C(C=C)=C3C)C1C,O=C1C=2C=CC=C(OC3OC(CO)C(O)C(O)(CCC=4C=CN=C(N)C4)C3O)C2C(=O)C5C(O)=CC(=CC15)CC6CCCCC6,O=C1C=C2C(=CC=C1NCCCCCC(=O)NC3=NC4=C(S3)CCC4)C5=C(OC)C(OC)=C(OC)C=C5CCC2NC(=O)C,O=C1C=C2C(=CC=C1NC(C(=O)NC3=NC4=C(S3)CCC4)C(C)CC)C5=C(OC)C(OC)=C(OC)C=C5CCC2NC(=O)C,O=C1C=C2C(=CC=C1NCCCC(=O)NC3=NC4=C(S3)CCCCC4)C5=C(OC)C(OC)=C(OC)C=C5CCC2NC(=O)C,O=C1C2=C(OC(C)(C)C3C2OC=4C=5C=CC(OC)=C(OC)C5N(C(=O)C4C3CC(O)(C)C)C)C=6C=CC(OC)=C(OC)C6N1C,O=C(OC1CC2CC3(OC2(C)C)C(O)(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C=4C=CC=CC4)C13C)C=CC=5C=CC=CC5,O=C(OC1CC2CC3(OC2(C)C)C(O)(C)CC(OC(=O)C)C(OC(=O)C=4C=CC=CC4)C13COC(=O)C)C=CC=5C=CC=CC5,O=C1[CH-]C(=[O+]C2=C1C(OCCCO)=C(OC)C(O)=C2C(CC3=CC=CC4=C3C=CC=5N=C[CH-]C54)CCC(C)C)C=6C=CC(O)=CC6,O=C(OC1C(OC(=O)C)CC(O)(C)C23OC(C)(C)C(CC(OC(=O)C=4C=CC=CC4)C12C)C3OC(=O)C)C=CC=5C=CC=CC5,O=C1OC2=C(C=CC=3OC(C)(C)C4OC(=O)C(=C(C)C)CCC5=CC=C(C=C5)CCCC(=O)OC4C32)C(=C1CCOCO)CO,O=C(OC)C(=C1C(=O)C(O)C2(C3=C1C45OC(=O)C(=C5CC6C(O)C7CC7C6(C)C4CC3(O)C8CC82)COC(=O)C(=CC)C)C)C,O=C1C(O)=C(OC2=CC(O)=C3C(OC(CC3CCCO)C(CO)CO)=C12)C=4C=C(C(O)=C(C4)CC(C)C)CC=5C=CC=C(O)C5,O=C1[C]2[CH][CH][CH][C](OC3OC(CO)C(O)C(O)(CC45[C]6[CH][C](N)[NH2+][CH][C]6CCC5CCC4)C3O)[C]2C(=O)C7C(O)=CC(=CC17)C,O=C(OC1C2=CC(OC(=O)C)C3CC(OC(=O)C)C(=C(C(=O)C(=O)C(C)(C2)C(OC(=O)C)C1)C3(C)C)C)C=CC=4C=CC=CC4,O=C(OC1C(OC(=O)C=2C=CC=CC2)C3(C)C(OC(=O)C)CCC(O)(C)C43OC(C)(C)C1C4OC(=O)C)C=CC=5C=CC=CC5,O=C(OC(CCC(C)C)C(C)C1CCC2C3CC(OS(=O)(=O)[O-])C4CC(OS(=O)(=O)[O-])CCC4(C)C3CCC12C)C,O=S(=O)([O-])OCC(CCC(=CCO)C(C)C)C1CCC2C3CCC4C(O)C(OS(=O)(=O)[O-])CCC4(C)C3CCC12C
720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720,720
1.0,0.00900829300028196,0.008859015054658081,0.008849076386909639,0.008649654131079916,0.00839322299752946,0.00838775577998117,0.008049564183250505,0.008285937490743201,0.008173898837973018,0.008162583532393826,0.00809280236900528,0.007777394683608932,0.0073290864880176795,0.007262975736688754,0.007489098502492626,0.007116507026223366,0.007615500346590837,0.006974439193853448,0.007051456120866657,0.006777843896556643,0.0066776684827511736,0.006546847251415971,0.005298717383928284,0.00453405057281124
1.0,0.9961369740842736,0.9152020460448806,0.8904111157960298,0.8878770037579651,0.8878770037579651,0.8843742809850561,0.8721629636070485,0.8721629636070485,0.865052209394056,0.8579101436356205,0.846788744889552,0.8296155333649713,0.8145722019380908,0.8145722019380908,0.8145722019380908,0.8094317832669923,0.7771217054109928,0.7463306547871568,0.6990567856880293,0.6683858244947353,0.6151080864780611,0.6137025972144431,0.5996879634331844,0.5489244178104572,0.5344489960115801,0.4787479545299828,0.4787479545299828,0.4571628971885954,0.455383644631911,0.4551051527992978,0.4457018814231696,0.4180952574773289,0.4141140225269493,0.4113098366362416,0.3987379033874711,0.3904245860294082,0.3845694424786245,0.2227066921798658,0.2131163272112008
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3,35H,5-8,11,14-15H2,1-3H3,(H2,31,32),InChI=1S/C31H34O8/c1-4-17(2)30(36)38-24-15-22-27(35)26-23(34)14-21(16-32)37-29(26)25(18-9-8-12-20(33)13-18)28(22)39-31(24,3)19-10-6-5-7-11-19/h4,8-9,12-14,19,24,32-33,35H,5-7,10-11,15-16H2,1-3H3,InChI=1S/C30H34N2O7/c1-4-17(2)28(36)38-24-12-20-22(13-23-26(27(20)35)21(34)11-19(16-33)37-23)39-29(24,3)30(9-5-6-10-30)14-18-7-8-25(31)32-15-18/h4,7-8,11,13,15,24,33,35H,5-6,9-10,12,14,16H2,1-3H3,(H2,31,32),InChI=1S/C31H34O8/c1-36-25-15-24-21(20-10-8-16-12-17(32)9-11-19(16)27(20)25)13-23(33)30(39-24)22-14-26(29(35)31(37-2)28(22)34)38-18-6-4-3-5-7-18/h9,11-12,14-15,18,23,30,32-35H,3-8,10,13H2,1-2H3,InChI=1S/C29H39ClO7/c1-15-11-21(37-24(32)16(15)2)20-14-36-29(35-5)13-19-17(18-8-10-27(20,33)26(18,29)4)12-22(30)28(34)9-6-7-23(31)25(19,28)3/h6-7,17-22,33-34H,8-14H2,1-5H3,InChI=1S/C30H34N2O7/c1-20(2)13-9-5-3-4-6-10-14-24(35)31-21-19-30(38,29-28(39-29)27(21)37)18-12-8-7-11-15-25(36)32-26-22(33)16-17-23(26)34/h3-8,10-12,14-15,18-20,28-29,33,38H,9,13,16-17H2,1-2H3,(H,31,35)(H,32,36),InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3,InChI=1S/C31H34O8/c1-17-14-20-15-23(36-4)30(37-5)28(34)25(20)26-21(16-22(35-3)27(33)31(26)38-6)29(18(17)2)39-24(32)13-12-19-10-8-7-9-11-19/h7-13,15-18,29,33-34H,14H2,1-6H3,InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33),InChI=1S/C30H34N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,12,15,33-34H,2,5-6,10-11,13-14,16-18H2,1H3,(H2,31,32),InChI=1S/C31H34O8/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(39-35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3,InChI=1S/C31H34O8/c1-11-14-7-17(14)28(4)15(11)8-16-12(2)27(35)38-31(16)20(28)10-30(39-36)19-9-18(19)29(5)24(30)22(31)21(23(32)25(29)33)13(3)26(34)37-6/h14-15,17-20,25,33,36H,1,7-10H2,2-6H3,InChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3,InChI=1S/C31H34O8/c1-16(2)8-12-30(13-9-17(3)4)23-25(34)22-21(14-20-19(24(22)33)10-11-29(6,7)39-20)38-26(23)27(35)31(37,28(30)36)15-18(5)32/h8-11,14,33,37H,12-13,15H2,1-7H3,InChI=1S/C30H34N2O7/c1-13-25(36)23(15(3)33)27-24(26(13)37)29(4)20(39-27)8-19(34)22(28(29)38)14(2)31-12-21(35)32-30-9-16-5-17(10-30)7-18(6-16)11-30/h8,16-18,31,36-37H,5-7,9-12H2,1-4H3,(H,32,35)
534.236601428,534.2267054399999,534.23424180009,534.236601428,534.2267054399999,534.2267054399999,534.236601428,534.2267054399999,534.2267054399999,534.236601428,534.236601428,534.2312412759999,534.226053808,534.22670544,534.22670544,534.22670544,534.2312412759999,534.236601428,534.22670544,534.224260828,534.2384312679999,534.2300765680001,534.2366014280001,534.2366014280001,534.2242608280001,534.2366014280001,534.225368048,534.2366014280001,534.225368048,534.2384312679999,534.236601428,534.225368048,534.225368048,534.228739176,534.2366014280001,534.225368048,534.225368048,534.225368048,534.225368048,534.2366014280001
CNP0153492,CNP0114605,CNP0118862,CNP0121043,CNP0180879,CNP0387339,CNP0180342,CNP0236680,CNP0266218,CNP0353300,CNP0375140,CNP0213226,CNP0164613,CNP0311387,CNP0316069,CNP0389154,CNP0260146,CNP0109238,CNP0209512,CNP0129562,CNP0186321,CNP0258281,CNP0010822,CNP0014610,CNP0003784,CNP0025476,CNP0073935,CNP0101500,CNP0365006,CNP0173496,CNP0304685,CNP0173606,CNP0255117,CNP0116440,CNP0067867,CNP0346000,CNP0077263,CNP0279876,CNP0150159,CNP0335004
C30H34N2O7,C32H30N4O4,C28H40NO5S2+,C30H34N2O7,C32H30N4O4,C32H30N4O4,C30H34N2O7,C32H30N4O4,C32H30N4O4,C30H34N2O7,C30H34N2O7,C24H38O13,C24H34N6O6S,C32H30N4O4,C32H30N4O4,C32H30N4O4,C24H38O13,C30H34N2O7,C32H30N4O4,C30H29F3N4O2,C29H39ClO7,C29H34N4O4S,C30H34N2O7,C30H34N2O7,C30H29F3N4O2,C30H34N2O7,C31H34O8,C30H34N2O7,C31H34O8,C29H39ClO7,C30H34N2O7,C31H34O8,C31H34O8,C28H38O8S,C30H34N2O7,C31H34O8,C31H34O8,C31H34O8,C31H34O8,C30H34N2O7
nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1OC2=C(C=CC(OC)=C2C)C(=C1CCC(=O)N3CCC(C(=O)NC(C(=O)O)CC=4C=CC=CC4)CC3)C,O=C1C=2C=CC=CC2N=C3C4=C(C=5C=CC=CC5N4CCC(=O)N6CC7=CC(OC)=C(OC)C=C7CC6)CCN13,O=C1OC(C(OC)=C1C)=C2OC3=CCC4CSSCC5CCCC5CC(O)C6CCCC(C3C2C)[NH+]46,O=C1C=C2C(=CC=C1NCC3=CC=C(OC)C(OC)=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C(NC1CCCC1)C=2C=CC=CC2N3C(=O)N4C(C5=CC=C(OC)C=C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NC1CCCC1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C1C=C2C(=CC=C1NCC=3C=CC=C(OC)C3OC)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C(NC1CCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NC1CCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C5=CC=C(OC)C=C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C1C=C(OC(=C1O)C(C2=CC=C(OC(C)C)C=C2)CC(=O)OC)CN3CC4C5=CC=CC(=O)N5CC(C3)C4,O=C(NC1=CC=C(OC2OC(COCC=3C=CC=CC3)C(O)C(OCC=4C=CC=CC4)C2NC(=O)C)C=C1)C,O=C(C)CCC1C2(OC(=O)C1(C)CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2)C,O=C1NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NC(C3=NC1=CO3)C(C)C)C(O)C)C)C(C)CC,O=C(NCC1OCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C5=CC=C(C=C5)C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC1OCCC1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=CC5C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC1OCCC1)C=2C=CC=CC2N3C(=O)N4C(C5=CC=C(C=C5)C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(C=CC12OC(CC1(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C)C(O)C2(C)C)C,OC1=C(OC)C=C(C=C1OC)C2COC=3C=C4NCC=5C(OCNCC)=CC(OC)=C6C5C4=C(C3C2O)CC6,O=C1C2=CC3(O)C=4C=CC=CC4N5C(C)(C)C(CO)C53N2C(=O)C6=CC=7C=8C=CC=CC8NC7C(C=CN16)(C)C,O=C(OCC1N2CCC(C1)C(C3=CC(=NN3C)C=4C=CC=5C=CC=CC5C4)C2)NC6=CC=CC(=C6)C(F)(F)F,O=C1OC(CC(=C1C)C)C2(OC(OC)C34CCC5C(CC(Cl)C6(O)C(O)C=CC(=O)C56C)C4CCC23)C,O=C1C=2C=CC=CC2C3SC(C)(C)C(C(=O)NC(C(=O)NC(CO)C(C)C)CC4=CNC=5C=CC=CC54)N13,O=C1C=C(OC=2C=C3OC(C)(C)C(OC(=O)C4(OC4CC5(C=6C=CN=C(N)C6)CCCC5)C)CC3=C(O)C12)C,O=C1C=C(OC=2C=C3OC(C)(C)C4OC(=O)C5(OC5CC6=CC=CC(=C6)C(N)N)CCCCC4C3=C(O)C12)C,O=C(OC)C1N2C(C3=CC=C(C=C3)C(F)(F)F)CC(NCC=4C=NC=CC4)CC2C=5NC=6C=CC=CC6C5C1,O=C(OC1CC2=C(O)C=3C(=O)C=C(OC3C(=C2OC1(C)C)CC=4C=CN=C(N)C4)CO)C(=CC)C5CCCC5,O=C(OC1CC=2C(O)=C3C(=O)C=C(OC3=C(C4=CC=CC(O)=C4)C2OC1(C)C5CCCCC5)CO)C(=CC)C,O=C(OC1CC2=C(O)C=3C(=O)C=C(OC3C=C2OC1(C)C4(CC5=CN=C(N)C=C5)CCCC4)CO)C(=CC)C,OC=1C=CC=2C3=C(OC)C=C4OC(C5=CC(OC6CCCCC6)=C(O)C(OC)=C5O)C(O)CC4=C3CCC2C1,O=C1OC(CC(=C1C)C)C2COC3(OC)CC4C(CC(Cl)C5(O)CC=CC(=O)C45C)C6CCC2(O)C63C,O=C(C=CC=CC=CCCC(C)C)NC1=CC(O)(C=CC=CC=CC(=O)NC=2C(=O)CCC2O)C3OC3C1=O,O=C(C=1C=CC=CC1)C2=C(O)C(=C(O)C=C2OCC=C(C)C)CC=3C(=O)C(C(=O)C(C)C)=C(O)C(C3O)(C)C,O=C(OC1C2=CC(OC)=C(O)C(OC)=C2C=3C(O)=C(OC)C(OC)=CC3CC(C)C1C)C=CC=4C=CC=CC4,O=C1OC2CC(OCC2C3CCC4C5CC=C6CC(OS(=O)(=O)O)CC(=O)C6(C)C5CCC34C)(C1=C)C,O=C(OCCO)C12OC2(C(=O)C=3C=CC=CC3C1=O)CC(=C(C)CC4(C=5C=CN=C(N)C5)CCCCC4)CO,O=C1OC2(OC)C(=C1C)C3=C4C(OO)(CC5C63OC(=O)C(=C6CC7C(=C)C8CC8C75C)C)C9CC9C4(C)C2O,O=C(OC)C(=C1C(=O)C(O)C2(C3=C1C45OC(=O)C(=C5CC6C(=C)C7CC7C6(C)C4CC3(OO)C8CC82)C)C)C,O=C1OC(C2=COC=C2)C3(C(=C1)C4=CC5C(=O)C(C)(C4CC3)C6CC(=O)OCC6(C)C5OC(=O)C(=CC)C)C,O=C1C2=C(OC=3C(=O)C(O)(C(=O)C(C13)(CC=C(C)C)CC=C(C)C)CC(=O)C)C=C4OC(C=CC4=C2O)(C)C,O=C1C=C2OC3=C(C(=O)C)C(O)=C(C(O)=C3C2(C(=O)C1=C(NCC(=O)NC45CC6CC(CC(C6)C4)C5)C)C)C
651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651,651
1.0,0.00922994003864951,0.008679406864719902,0.008775071396447242,0.008866854258637763,0.00886261173602792,0.008742494643713612,0.008815651556346244,0.008819560927459301,0.008718597097980405,0.00848820587362163,0.008842254795393582,0.008306349687856335,0.008535418655383318,0.00849976471906368,0.008501669152880276,0.00822072173788869,0.008213026801713043,0.008065912293340425,0.00776697178343057,0.007583185779900947,0.00740595569585759,0.007488272154406967,0.00740333816334022,0.007129061910099542,0.007111993847197251,0.006841421212832908,0.006873811048707825,0.0066706618454046955,0.006653688558996701,0.006568340190945851,0.006575820467008592,0.006429359090237405,0.006491225084654727,0.006435324879013681,0.006279098264205455,0.006250272555665977,0.006264473183077585,0.005606680779123393,0.005520108248714852
1.0,0.9407251978378538,0.897939583608538,0.7779240776216745,0.7576448831034993,0.7018176758192398,0.6979491060792287,0.6171069068807994,0.5950436701458306,0.5709890243489026
InChI=1S/C32H33N5O4/c1-20-29(32(41)37(36(20)5)23-11-7-6-8-12-23)33-25(21-15-17-22(18-16-21)34(2)3)19-27(38)28-30(39)24-13-9-10-14-26(24)35(4)31(28)40/h6-18,25,33,39H,19H2,1-5H3,InChI=1S/C32H33N5O4/c38-28(33-14-16-34-18-21-17-22(20-34)26-11-5-13-29(39)36(26)19-21)12-6-15-35-30-23-7-1-2-8-24(23)32(41)37(30)27-10-4-3-9-25(27)31(35)40/h1-5,7-11,13,21-22,30H,6,12,14-20H2,(H,33,38),InChI=1S/C31H37NO8/c32-19-39-28-15-20(8-11-26(28)36)6-9-24(34)18-25(35)10-7-21-14-27(37)30(38)29(16-21)40-31(12-1-2-13-31)22-4-3-5-23(33)17-22/h3-5,8,11,14-17,25,33,35-38H,1-2,6-7,9-10,12-13,18-19,32H2,InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3,InChI=1S/C29H37N5O4S/c1-33-26(15-25(32-33)19-6-7-27(37-4)28(11-19)38-5)24-17-34-9-8-18(24)10-21(34)16-30-29(39)31-20-12-22(35-2)14-23(13-20)36-3/h6-7,11-15,18,21,24H,8-10,16-17H2,1-5H3,(H2,30,31,39),InChI=1S/C32H33N5O4/c1-18(2)36-16-23-28(30-26(17-37(19(3)38)32(30)39)33-24-6-5-7-27(36)29(23)24)22-14-20-8-9-21(40-4)15-25(20)34-31(22)35-10-12-41-13-11-35/h5-9,14-16,18,28,33H,10-13,17H2,1-4H3,InChI=1S/C30H37N3O7/c1-19-15-26(35)29(37)30(40-19)23(21-7-10-25(34)27(16-21)39-4)17-28(36)31-18-24(33-13-11-32(2)12-14-33)20-5-8-22(38-3)9-6-20/h5-10,15-16,23-24,34,37H,11-14,17-18H2,1-4H3,(H,31,36),InChI=1S/C31H37NO8/c1-4-32-17-40-19-14-23-20-8-9-25-29(22(20)7-6-21(23)26(15-19)36-2)30(34)24(16-39-25)18-12-27(37-3)31(35)28(13-18)38-11-5-10-33/h8-9,12-15,24,30,32-35H,4-7,10-11,16-17H2,1-3H3,InChI=1S/C31H37NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,28-29,33,36-38H,6,8,10H2,1-5H3,(H,32,35),InChI=1S/C31H37NO8/c1-6-18-7-9-21(33)24(11-15(2)3)40-30(38)17(5)13-20-29(37)32-25-14-23(35)26-19(31(20,25)39)12-16(4)28(36)27(26)22(34)10-8-18/h7,9,12-15,18,20-21,24,33,36,39H,6,8,10-11H2,1-5H3,(H,32,37)
551.253254536,551.253254536,551.2519171439999,551.251917144,551.256625664,551.253254536,551.263150524,551.251917144,551.251917144,551.251917144
CNP0121742,CNP0413938,CNP0088699,CNP0291610,CNP0341073,CNP0410298,CNP0307695,CNP0370871,CNP0431160,CNP0436739
C32H33N5O4,C32H33N5O4,C31H37NO8,C31H37NO8,C29H37N5O4S,C32H33N5O4,C30H37N3O7,C31H37NO8,C31H37NO8,C31H37NO8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C(NC(C2=CC=C(C=C2)N(C)C)CC(=O)C=3C(=O)N(C=4C=CC=CC4C3O)C)=C(N(N1C=5C=CC=CC5)C)C,O=C1C=CC=C2N1CC3CN(CCNC(=O)CCCN4C(=O)C=5C=CC=CC5N6C(=O)C=7C=CC=CC7C64)CC2C3,O=C(CCC1=CC=C(O)C(OCN)=C1)CC(O)CCC2=CC(O)=C(O)C(OC3(C=4C=CC=C(O)C4)CCCC3)=C2,O=C1OCC(C=CC2(C)C3CCC=C(C)C3(C)C(OC(=O)C(=O)C(C)C)C(OC(=O)C=4C=NC=CC4)C2(O)C)=C1,S=C(NC=1C=C(OC)C=C(OC)C1)NCC2N3CCC(C2)C(C4=CC(=NN4C)C=5C=CC(OC)=C(OC)C5)C3,O=C1C2=C(NC3=CC=CC4=C3C(=CN4C(C)C)C2C5=CC=6C=CC(OC)=CC6N=C5N7CCOCC7)CN1C(=O)C,O=C1C=C(OC(=C1O)C(C2=CC=C(O)C(OC)=C2)CC(=O)NCC(C3=CC=C(OC)C=C3)N4CCN(C)CC4)C,OC1=C(OC)C=C(C=C1OCCCO)C2COC=3C=CC=4C5=CC(OCNCC)=CC(OC)=C5CCC4C3C2O,O=C1C=CC2(C(=O)OC(C=C(C)C)C(O)C=CC(CC)CCC(=O)C=3C(O)=C(C=C4C3C(O)C2=C(N1)C4O)C)C,O=C1OC(CC(C)C)C(O)C=CC(CC)CCC(=O)C=2C(O)=C(C=C3C2C(=O)C=C4NC(=O)C(C=C1C)C43O)C
652,652,652,652,652,652,652,652,652,652
1.0,0.022457047732456714,0.022084729662350082,0.020363492819012587,0.020172508572673248,0.01951796578207102,0.01981906316910297,0.018649931486606798,0.018445873292160568,0.018212660294851624
1.0,0.991481550976133,0.9248773110334586,0.8724867743676635,0.8233745752170069,0.7987480633114715,0.7407668361236432,0.7106408311608227,0.7106408311608227,0.7106408311608227,0.6929458907157248,0.6684478274246086,0.6483433539402721,0.6452224522416221,0.5993338531263548,0.5867470721149821,0.545303387800487,0.5132905505861439,0.5053866535067398,0.4999546745310371,0.4802892836228142,0.4799349824638418,0.4722313075267955,0.4684658506407094,0.4643534278116482,0.4620878407072217,0.450086675024395,0.4500255085485815,0.4405314196858083,0.4389895894349656,0.4389895894349656,0.4389895894349656,0.4347821063893936,0.4180302724099171,0.4100244014572423,0.385938013161386,0.3536115372161733,0.3520254815422718,0.3503433352921689,0.3125695022443698,0.2834473456482022,0.2707618143010089,0.2707618143010089,0.2554303009531753,0.2137807000748661,0.2040566919203833,0.173247439152041,0.1556669450416408,0.1556669450416408,0.1556669450416408,0.145922998232791,0.145922998232791,0.1417938348350527,0.1417913032134828,0.106527490634827
InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23),InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3,InChI=1S/C16H26N4O2S/c1-11-10-23-16(17-11)18-15(22)12-6-5-7-13(19(2)3)9-20(4)14(21)8-12/h10,12-13H,5-9H2,1-4H3,(H,17,18,22),InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3,InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3,InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1,InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3,InChI=1S/C16H26N4O2S/c1-2-6-17-15(21)20-9-4-16(22,5-10-20)13-11-18-14(23-13)12-19-7-3-8-19/h11,22H,2-10,12H2,1H3,(H,17,21),InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3,InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3,InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24),InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21),InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3,InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1,InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23),InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3,InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21),InChI=1S/C21H24NO3/c1-19-10-15-13(6-8-22-15)20-7-2-3-11-4-5-12(19)9-14(21(11,19)20)16(17(20)23)18(24)25/h6,8,11-12,17,23H,2-5,7,9-10H2,1H3,(H,24,25)/q-1,InChI=1S/C16H26N4O2S/c1-13(21)20-5-3-16(22,4-6-20)14-12-23-15(17-14)11-19-9-7-18(2)8-10-19/h12,22H,3-11H2,1-2H3,InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23),InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3,InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24),InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21),InChI=1S/C21H23FN2O/c1-2-3-17-6-9-20(25)24-13-16-10-18(21(17)24)14-23(12-16)11-15-4-7-19(22)8-5-15/h2-9,16,18H,10-14H2,1H3,InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1,InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(7-8-20(15)16)10-14-5-4-6-17-9-14/h4-6,9,15H,7-8,10-13H2,1-3H3,InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(8-9-20(15)16)10-14-6-4-5-7-17-14/h4-7,15H,8-13H2,1-3H3,InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25),InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3,InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3,InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23),InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)
338.172938552,338.17293855199995,338.177647072,338.172938552,338.17507004809,338.17507004809,338.172938552,338.17507004809,338.17507004809,338.17507004809,338.17293855199995,338.174275944,338.172938552,338.17507004809,338.17214444791,338.172938552,338.177647072,338.172938552,338.172938552,338.174275944,338.17293855199995,338.174275944,338.17293855199995,338.174275944,338.172938552,338.17507004809,338.172938552,338.172938552,338.174275944,338.172938552,338.172938552,338.172938552,338.174275944,338.17616720790994,338.177647072,338.172938552,338.172938552,338.17293855199995,338.174275944,338.179441576,338.17507004809,338.177647072,338.177647072,338.174275944,338.174275944,338.172938552,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.17293855199995
CNP0072426,CNP0239035,CNP0015119,CNP0113053,CNP0117842,CNP0023257,CNP0227901,CNP0043896,CNP0206750,CNP0229600,CNP0104108,CNP0397987,CNP0086838,CNP0221062,CNP0289028,CNP0304721,CNP0404124,CNP0331098,CNP0184373,CNP0375936,CNP0208557,CNP0049719,CNP0140811,CNP0010641,CNP0331517,CNP0033921,CNP0301720,CNP0185794,CNP0106365,CNP0180779,CNP0193938,CNP0206194,CNP0383952,CNP0006455,CNP0383283,CNP0297408,CNP0116246,CNP0330099,CNP0105628,CNP0060898,CNP0237670,CNP0017228,CNP0127518,CNP0410038,CNP0239514,CNP0384882,CNP0396406,CNP0014389,CNP0113911,CNP0229588,CNP0014274,CNP0014349,CNP0359844,CNP0124435,CNP0162304
C18H26O6,C18H26O6,C16H26N4O2S,C18H26O6,C21H24NO3+,C21H24NO3+,C18H26O6,C21H24NO3+,C21H24NO3+,C21H24NO3+,C18H26O6,C19H22N4O2,C18H26O6,C21H24NO3+,C16H24N3O5-,C18H26O6,C16H26N4O2S,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C18H26O6,C21H24NO3+,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H24NO3-,C16H26N4O2S,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H23FN2O,C21H24NO3+,C16H26N4O2S,C16H26N4O2S,C19H22N4O2,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C18H26O6
Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,Piperidines,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C(=CCC1(O)C(O)C(=O)C=C(C=CCCCCC)C1O)C,O=C1OC2C(=C1)C=C(CCCCCCC)C(O)(C(=O)OC)C2(O)C,O=C(NC1=NC(=CS1)C)C2CC(=O)N(C)CC(N(C)C)CCC2,O=C(OCC1C(=O)C(OC(=O)C)C(O)CC1C=CC=CCCC)C,O=C1OC2=C(C=CC(O)=C2C[NH+](C)CCCC)C(=C1)C=3C=CC=CC3,O=C1C(OC=2C1=CC=C(O)C2C[NH+](C)CCCC)=CC=3C=CC=CC3,O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=C(C=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=CC(=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC=3C=CC=CC3C,O=C1OC(C)CCCC(O)CCCC(O)CC=2C=C(O)C=C(O)C12,O=C1C(=O)C(=C1NCCC2=CNC=3C=CC=CC32)N4CCN(C)CC4,O=C(OC1CC(=CCCC2(OC2C3OC(=O)C(COC)C13)C)C)C,O=C1OC2=C(C=CC(O)=C2C[NH+](CC)CC)C(=C1C=3C=CC=CC3)C,O=C([O-])CCC(=O)NC1CCN2C(=O)C(NC(=O)C2C1)CC(C)C,O=C1OC(=CC(O)=C1)CC(O)CC(O)C=CC(C)C(O)C(=CC)C,O=C(NCCC)N1CCC(O)(C=2SC(=NC2)CN3CCC3)CC1,O=C(OCC12CCC(=CC2(OC3C(O)C(O)C1(C)C43OC4)C)C)C,O=C(OC1C(O)C2OC3(C=C(C)CCC3(CO)C1(C)C42OC4)C)C,O=C(NCCCN1CCOCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,O=C(OC1(C)CC2OC(=O)C3(C)CCCC(C)(C1CC(=O)O)C23)C,N=1N=C(OC1C=2OC=CC2)C3CN(CC4=CC=C(C=C4)N(C)C)CC3,O=C(OC)C(=C)C1C(O)C2C(=CCC(O)C2(C)CC1OC(=O)C)C,N=1N=C(OC1C=2C=CC(=CC2)N(C)C)C3CN(CC=4OC=CC4)CC3,O=C(OCC(O)(C1=CC=C(C=C1O)C)COC(=O)C(C)C)C(C)C,O=C1OC2=C(C=C(C(O)=C2C)C[NH+](C)CC=3C=CC=CC3)C(=C1C)C,O=C1OC(C(=C1C(O)(C)C(O)(C=2C(=O)OC(C2C)(C)C)C)C)(C)C,O=C(OCC1=CC=C(C(O)=C1)C(O)(C)COC(=O)C(C)C)C(C)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3=NNC4=C3CCCC4,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCCO,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC(O)CC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCC(O)C,O=C1C=CC=C2N1CC3CN(C(=O)C4=NNC5=C4CCCC5)CC2C3,O=C(O)C1=C2CC3CCC4CCCC5(C=6[CH-]C=NC6CC3(C)C245)C1O,O=C(N1CCC(O)(C=2N=C(SC2)CN3CCN(C)CC3)CC1)C,O=C1C(=C(OC(=C1C)C(C(=O)C(C)C(O)C(C(=O)O)C)C)CC)C,O=C(OC1CC(O)(C)C2CC3C(OC(=O)C3COC)CC(=C)C12)C,O=C(O)CCC1(C(=O)CCC2C(C(=O)CCC21C)(C)CC(=O)O)C,O=C1N(C=2C=CC=CC2OC3CN(CC4=NC=CN4)C1C3)CC5CC5,O=C1C=CC(C=CC)=C2N1CC3CN(CC4=CC=C(F)C=C4)CC2C3,O=C(C1=CC=C2OCCOC2=C1)CC[NH+]3CCC(C=4C=CC=CC4)C3,O=S(=O)(N1CC2N(CCN(CC=3C=NC=CC3)C2)C(C)(C)C1)C,O=S(=O)(N1CC2N(CCN(CC3=NC=CC=C3)C2)C(C)(C)C1)C,O=C(NC(CO)CC=1C=CC=CC1)CCCC2=NN=C3C=CC=CN32,N=1C=CC=C(C1CNCC2N3C(=NC=4C=C(OC)C=CC43)COC2)C,O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C,OCCNC=1N=C(N=C2C=CC=CC21)NCCC3=CC=C(OC)C=C3,N=1C=C(C=CC1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=CN=C(OC)C=C4)C3,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=NC(OC)=CC=C4)C3,O=C(O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O
1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472
1.0,0.006901456008764227,0.006461176154822304,0.006565251048122852,0.0061711649037553525,0.0060672632214208285,0.006041977263319527,0.0057463244396105196,0.005741378638284354,0.005741804712693983,0.0069796480585877455,0.005546400638890318,0.005791694298963789,0.00552920599846228,0.005312307374346779,0.006057229529814883,0.00510178679248617,0.0053193500018440315,0.005287891679712559,0.004988817224627493,0.0052010754027559504,0.004880174082917074,0.005243254648068753,0.004854904570019052,0.005136450439185558,0.004927857402362885,0.005082099128259321,0.005374704532214528,0.004779401457278419,0.00520844830194978,0.005168288459829167,0.00520844830194978,0.004743750190762464,0.004743604215548876,0.00465861773677008,0.005044040244710051,0.0047471347638605894,0.004603089268153478,0.004440359223211176,0.004311449680848209,0.004351562063352423,0.00410920781735501,0.004114794334281447,0.004123687694746328,0.003976244446012556,0.004005462262695418,0.0038278842547877973,0.003770843347397546,0.003769602607045526,0.003767638763204113,0.0037391310725590167,0.003741166891206668,0.0036911289035909665,0.0036926770836990075,0.0036833246074005625
1.0,0.7273218126330719,0.6291181743469446,0.5922898969773503,0.5731554457038056,0.5711255535725253,0.5440483480280806,0.5041947878776505,0.5013063684243793,0.4437531462745075,0.426455755801626,0.4213347077945734,0.4204179517570988,0.4197985492475004,0.4114479009075718,0.4064355537764004,0.3979213389899573,0.3787469262199822,0.3752703457390985,0.3651529295143711,0.360499569636787,0.3494369088561554,0.3234938257896874,0.3129196615915027,0.3050664636566881,0.3005287273649278,0.2890674421824645,0.2837633179056252,0.2827909018801741,0.2811995315403447,0.2689944490924648,0.2660608681048156,0.2448149546781874,0.2328994122573512,0.1835859140753662,0.1630849823496418
InChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-12-19(2,22)17-13-16(23-3)15(14-20)18(21)24-17/h13,20,22H,4-12,14H2,1-3H3,InChI=1S/C19H32O5/c1-11(2)15(20)8-6-13(4)19(23)14(5)17-9-7-12(3)16(21)10-18(22)24-17/h6,11-12,14-17,20-21H,7-10H2,1-5H3,InChI=1S/C17H31N3O4/c1-13(2)18-17(23)20-6-4-14(11-16(21)22)15(12-20)3-5-19-7-9-24-10-8-19/h13-15H,3-12H2,1-2H3,(H,18,23)(H,21,22)/p-1,InChI=1S/C19H32O5/c1-15-16(2)19(23-4,24-18(15)21)14-12-10-8-6-5-7-9-11-13-17(20)22-3/h5-14H2,1-4H3,InChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3,InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3,InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3,InChI=1S/C20H28N4O/c1-15-3-5-16(6-4-15)19-13-24-12-18(25-14-20(24)22-19)11-21-17-7-9-23(2)10-8-17/h3-6,13,17-18,21H,7-12,14H2,1-2H3,InChI=1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3,InChI=1S/C19H32O5/c1-7-22-16-14-11(2)8-13(24-12(3)20)15-17(4,5)9-18(6,10-23-16)19(14,15)21/h11,13-16,21H,7-10H2,1-6H3,InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25),InChI=1S/C20H28N4O/c1-12(2)17-8-15(13(3)7-16(17)10-22-14(4)25)9-20-23-18-5-6-21-11-19(18)24-20/h5-7,11-12,15-17H,8-10H2,1-4H3,(H,22,25)(H,23,24),InChI=1S/C20H28N4O/c1-12(2)17-9-15(13(3)8-16(17)11-22-14(4)25)10-19-23-18-6-5-7-21-20(18)24-19/h5-8,12,15-17H,9-11H2,1-4H3,(H,22,25)(H,21,23,24),InChI=1S/C19H32O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h12-13,15H,6-11H2,1-5H3,(H,21,22)(H,23,24),InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3,InChI=1S/C19H32O5/c1-13(5-7-16(20)21)9-11-19(4)12-10-14(18(2,3)24)15(19)6-8-17(22)23/h9,14-15,24H,5-8,10-12H2,1-4H3,(H,20,21)(H,22,23),InChI=1S/C20H28N4O/c1-23(2)17-10-8-15(9-11-17)19-21-22-20(25-19)16-12-13-24(14-16)18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-14H2,1-2H3,InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-9-7-5-3-2-4-6-8-11-16(21)12-10-14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3,InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-11-9-7-5-3-2-4-6-8-10-12-16(21)14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3,InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24),InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3,InChI=1S/C19H32O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,13-17,20-24H,3-11H2,1H3,InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3,InChI=1S/C17H32N4OS/c1-13(2)19-17(22)18-10-16-9-14-3-4-21(16)12-15(14)11-20-5-7-23-8-6-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22),InChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3/p+1,InChI=1S/C17H32N4OS/c1-2-14-13-21-5-3-15(14)11-16(21)12-19-17(23)18-4-6-20-7-9-22-10-8-20/h14-16H,2-13H2,1H3,(H2,18,19,23),InChI=1S/C20H26N4O/c1-13-22-18(16-5-3-4-6-20(16)25-2)10-19(23-13)17-12-24-8-7-14(17)9-15(24)11-21/h3-6,10,14-15,17H,7-9,11-12,21H2,1-2H3/p+2,InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1,InChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,11,15,17-18,20,23H,6-7,10,12-14H2,1-2H3/p+1,InChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,17-20,23H,1,6-7,10-14H2,2H3/p+1,InChI=1S/C17H32N4OS/c1-22-9-5-18-17(23)19-11-16-10-14-4-8-21(16)13-15(14)12-20-6-2-3-7-20/h14-16H,2-13H2,1H3,(H2,18,19,23),InChI=1S/C22H29NO2/c1-16(2)12-20-19-14-22(25-15-17-8-6-5-7-9-17)21(24-4)13-18(19)10-11-23(20)3/h5-9,13-14,16,20H,10-12,15H2,1-4H3/p+1,InChI=1S/C22H29NO2/c1-18(12-13-19-8-3-2-4-9-19)16-22(24)25-17-20-10-7-15-23-14-6-5-11-21(20)23/h2-4,8-9,12-13,16,20-21H,5-7,10-11,14-15,17H2,1H3/p+1,InChI=1S/C20H28N4O/c1-3-10-23(2)14-17-15-24-11-9-16(17)12-19(24)13-21-20(25)22-18-7-5-4-6-8-18/h1,4-8,16-17,19H,9-15H2,2H3,(H2,21,22,25),InChI=1S/C20H28N4O/c1-13(2)18-10-16(11-20-24-23-15(4)25-20)14(3)9-17(18)12-22-19-7-5-6-8-21-19/h5-9,13,16-18H,10-12H2,1-4H3,(H,21,22),InChI=1S/C17H32N4OS/c1-4-7-20(2)12-15-13-21-8-5-14(15)10-16(21)11-19-17(23)18-6-9-22-3/h4,14-16H,1,5-13H2,2-3H3,(H2,18,19,23)
340.224974124,340.224974124,340.22418001991,340.2249741239999,340.224974124,340.224974124,340.224974124,340.226311516,340.224974124,340.224974124,340.226311516,340.226311516,340.226311516,340.2249741239999,340.224974124,340.224974124,340.226311516,340.224974124,340.2249741239999,340.224974124,340.224974124,340.224974124,340.224974124,340.229682644,340.22710562009,340.229682644,340.22521435618,340.22710562009,340.22710562009,340.22710562009,340.229682644,340.22710562009,340.22710562009,340.226311516,340.226311516,340.229682644
CNP0337003,CNP0160136,CNP0081096,CNP0365107,CNP0156327,CNP0145909,CNP0168562,CNP0058841,CNP0080498,CNP0330292,CNP0349914,CNP0023836,CNP0219760,CNP0262958,CNP0256070,CNP0086567,CNP0166823,CNP0276882,CNP0178309,CNP0290839,CNP0105982,CNP0255072,CNP0369674,CNP0258066,CNP0207181,CNP0013119,CNP0052097,CNP0108924,CNP0122717,CNP0043850,CNP0072372,CNP0025518,CNP0061800,CNP0061545,CNP0248743,CNP0004355
C19H32O5,C19H32O5,C17H30N3O4-,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C20H28N4O,C19H32O5,C19H32O5,C20H28N4O,C20H28N4O,C20H28N4O,C19H32O5,C19H32O5,C19H32O5,C20H28N4O,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C17H32N4OS,C22H30NO2+,C17H32N4OS,C20H28N4O+2,C22H30NO2+,C22H30NO2+,C22H30NO2+,C17H32N4OS,C22H30NO2+,C22H30NO2+,C20H28N4O,C20H28N4O,C17H32N4OS
nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinuclidines,nan,nan,nan,nan,nan
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CNP0125250,CNP0211695,CNP0330908,CNP0148516,CNP0132317,CNP0213791,CNP0284867,CNP0423492,CNP0266722,CNP0358047,CNP0042136,CNP0268893,CNP0297512,CNP0321316,CNP0096879,CNP0332102,CNP0214919,CNP0194195,CNP0186334,CNP0172773,CNP0317948,CNP0183671,CNP0195012,CNP0010579,CNP0044311,CNP0400758,CNP0319817,CNP0202613,CNP0432962,CNP0147276,CNP0342641,CNP0261108,CNP0105527,CNP0401912,CNP0064857,CNP0296273,CNP0282037,CNP0209816,CNP0117828,CNP0394742,CNP0317111,CNP0293773,CNP0348523,CNP0086568,CNP0047463,CNP0057740,CNP0321483,CNP0428089,CNP0274755,CNP0378645,CNP0237814,CNP0399971,CNP0299499
C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C17H30N4OS,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C20H26N4O,C20H26N4O,C20H26N4O,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C19H30O5,C19H30O5,C22H28NO2+,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C22H28NO2+,C20H26N4O,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C19H30O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Lactones,nan,nan,nan,Oxepanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan
O=C(OCCCCCCCCCCCC)C1=CC(O)=C(O)C(O)=C1,O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCCO,O=C(O)C=1C(O)=CC(O)=CC1CCCCCCCCCC(OC)C,O=C1OC(C(=CC(C)CCCCCC)C)C(O)CC1=CCC(=O)O,OCC1=C(C=CCCCCC)C(O)C2OC32CC(O)C(OC13)(C)C,O=C1OC(CC1=CCC(=O)O)C(O)C(=CC(C)CCCCCC)C,O=C(OC(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCC)C,O=C(OC(C=C(C)C)C(OC(=O)C)C(=CCCC(O)(C=C)C)C)C,O=C(OC1CCC(=C)C2CC(C)(C)C2CC(OC(=O)C)C1(O)C)C,O=C(OC)C1(C(=O)CC(OC)C(O)C1)CC=C(C)CCC=C(C)C,OC1(C=2N=C(SC2)CN3CCN(C)CC3)CCN(CC1)C(C)C,O=C(OCC(=CC(OC(=O)C)CC(=CCCC(O)(C=C)C)C)C)C,O=C(OC1C=C(C)CCC=C(CO)CC(OC(=O)C)C1C(C)C)C,O=C(OC(C=C(C)C)CC(=CC(OC(=O)C)CC(O)(C=C)C)C)C,O=C(OC1CC(OC(=O)C)C2(C)CC=C(CC2C1(O)C)C(C)C)C,O=C(OC(C=C(C)C(OC(=O)C)CC=C(C)C)CC(O)(C=C)C)C,O=C(OC)CC1(OC2(OC(=O)CC3C(C)(C)CCCC32C)CC1)C,O=C(OCC1(C)CC2C(=C)CCC(OC)C(C(=O)CC21)COC)C,O=C(OC(CCCCC)CC(O)CCC1=CC=C(O)C(OC)=C1)C,O=C1C=C(C(C)CC)C(C(=O)CCO)(C)C2C1C(O)C(O)CC2C,O=C(O)CC1(OC2(C(O)=CC(O)C3C(C)(C)CCCC32C)CC1)C,O=C(OC1C=C(C)CCC2OC2(C)CCC(OC(=O)C)C1(C)C)C,O=C(OC1CC(=CCCC2(OC2C(OC(=O)C)C1C(C)C)C)C)C,N=1N=C(OC1CC2=CNC=3C=CC=CC32)C4CN(CC4)CC(C)(C)C,N=1N=C(OC1CC2=CNC=3C=CC=CC32)C4CN(CC4)CCC(C)C,O=C(NCC1CCCN2CCCCC21)C3=CC(=NN3)C=4C=CC=CC4,O=C(C1=CC=C2N=CC=NC2=C1)N(C)CC3CCCN4CCCCC43,O=C(O)CC1C(C(=O)C)(C)CCC2CC(C(=O)CO)(C)CCC21C,O=C(OC(CC1OC(=C(C(=O)C1C)C)CC)C(C(=O)CC)C)CC,O=C1OC(C)C(O)C1=CCCCCCCCCCC2OOCC=C2,O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(O)C21)C,O=C(NC1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1)N(CC)CC,O=C(OC)C1C2CC(O)CCC2C3(C)CCCC(C(=O)OC)(C)C13,O=C(OC1CC(C)C2CC3C(OC(=O)C)CC(OC3(C)C)(C)C12)C,O=C(C=1C=CC=CC1)CC2CCCC(CC(O)C=3C=CC=CC3)[NH+]2C,O=C(OC1CC(=CC2C(CCC2(OC(=O)C)C)C1(O)C)C(C)C)C,O=C(OC1CCC2(C)C3C(=CCC2C1(C)C)C(OC)OC3OC)C,O=C(OCC(=CCC(OC(=O)C)C(=CCCC(=CCO)C)C)C)C,O=C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3C(O)CC12C,O=C1CCC2C3CC(O)C4(O)CC(O)CC(O)C4(C)C3CCC12C,O=CC1C(=CCC2C(C)(C)C(OC(=O)C)CCC12C)C(OC)OC,O=C(OCC=C(COC(=O)C)CC(O)C=C(C)CCC=C(C)C)C,O=C(OC)CC(O)(C=CC(CCC(=C)C1OC(=O)CC1)C(C)C)C,O=C(O)CCC(O)(C=CC1(C)CCC2C1CCC(=O)OC2(C)C)C,OC1=CC(=CC2=C1C3=C(O)C(=CC4=C3C(C2)[N+](C)(C)CC4)CC)CC,O=C(NCC1N2CCC(C1)C(C3=CC(=NN3C)C=4C=CC=CC4)C2)C,O=CC1(C)C(O)CCC2C3C(=CCC21)CC(CC3)C(O)(CO)CO,O=C(OC)CC1OOC(C=C(C=CC(=O)C)CC)(CC)CC1CC,O=C(OCC=C(C)CCC=C(C)C(OC(=O)C)CC=C(C)CO)C,O=C1OC23CCC4C(C)(C)C(O)C(O)CC4(C)C3CCC1(C)C2O,O=C(O)C1(OC2(C)CCC3C(C(=O)O)(C)CCCC3(C)C2CC1)C,O=C(NCCC=1N=CNC1)CCCC2=CN(C=3C=CC=CC32)C(C)C,O=C(OCC=C(C)CCC=C(C)C(O)CC=C(C)COC(=O)C)C
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18-17-8-4-5-9-19(17)25-20(18)15-26/h1-9,25H,10-15H2,(H,23,28)(H,24,27),InChI=1S/C21H28O6/c1-24-17-9-7-14(12-19(17)26-3)16(6-5-11-22)21(23)15-8-10-18(25-2)20(13-15)27-4/h7-10,12-13,16,21-23H,5-6,11H2,1-4H3,InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3,InChI=1S/C24H25NO3/c1-26-23-14-19-11-12-25(17-20(19)15-24(23)27-2)16-18-7-6-10-22(13-18)28-21-8-4-3-5-9-21/h3-10,13-15H,11-12,16-17H2,1-2H3/p+1,InChI=1S/C21H28O6/c1-8-24-19(23)17-14-11-13(25-12-16(22)27-21(5,6)7)9-10-15(14)26-18(17)20(2,3)4/h9-11H,8,12H2,1-7H3,InChI=1S/C25H28OS/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,26H,1-2,12-13,20-21H2
376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.189926008,376.188588616,376.188588616,376.1885886159999,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.18590324799993,376.189926008,376.1910688800001,376.188588616,376.1910688800001,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.18669735208994,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.193297136,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.18590324799993,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.19072011209,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.19072011208993,376.188588616,376.188588616,376.19072011209,376.188588616,376.189926008,376.18992600799993,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.193297136,376.19072011208993,376.188588616,376.186086516
CNP0307110,CNP0129209,CNP0131102,CNP0368494,CNP0392965,CNP0288426,CNP0287561,CNP0294292,CNP0154513,CNP0282900,CNP0234716,CNP0073790,CNP0354680,CNP0348602,CNP0345426,CNP0145301,CNP0074449,CNP0387331,CNP0116730,CNP0247488,CNP0011715,CNP0144257,CNP0310578,CNP0184502,CNP0178470,CNP0333411,CNP0099057,CNP0033674,CNP0140770,CNP0260410,CNP0039681,CNP0209708,CNP0129027,CNP0162377,CNP0263719,CNP0385975,CNP0177146,CNP0243735,CNP0127176,CNP0350216,CNP0125931,CNP0299976,CNP0396978,CNP0207343,CNP0393924,CNP0332421,CNP0428939,CNP0107716,CNP0087921,CNP0211996,CNP0279047,CNP0249049,CNP0407265,CNP0086947,CNP0049298,CNP0325123,CNP0256896,CNP0076583,CNP0381704,CNP0178179,CNP0295446,CNP0023868,CNP0072487,CNP0150745,CNP0242845,CNP0212617,CNP0243873,CNP0240034,CNP0163999,CNP0126680,CNP0213365,CNP0288398,CNP0424027,CNP0209666,CNP0131300,CNP0227181,CNP0219915,CNP0092420,CNP0355222,CNP0204084,CNP0272051,CNP0201956,CNP0174627,CNP0318801,CNP0258957,CNP0270836,CNP0109542,CNP0368877,CNP0271761,CNP0245825,CNP0346239,CNP0177749,CNP0283938,CNP0079277,CNP0087169,CNP0135779,CNP0140198,CNP0340215,CNP0227470,CNP0295976,CNP0153292,CNP0145260,CNP0329637,CNP0004363,CNP0199883,CNP0377006,CNP0309417,CNP0005556,CNP0407368,CNP0331299,CNP0202010,CNP0308077,CNP0216954,CNP0109188,CNP0419524,CNP0184137,CNP0201733,CNP0102471,CNP0045978,CNP0131633,CNP0350196,CNP0128351,CNP0393609,CNP0108422,CNP0402051,CNP0263208,CNP0015309,CNP0251392,CNP0101969,CNP0194509,CNP0286974,CNP0320654,CNP0256290,CNP0023670,CNP0359837,CNP0159618,CNP0133179,CNP0012715,CNP0013246,CNP0216646,CNP0130482,CNP0207146,CNP0216449,CNP0135171,CNP0300881,CNP0370265,CNP0068226,CNP0074919,CNP0147742,CNP0039618,CNP0137739
C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C17H24N6O4,C22H24N4O2,C19H25FN4O3,C21H28O6,C19H25FN4O3,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C19H26N3O5+,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C19H28N4O2S,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C17H24N6O4,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C24H26NO3+,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C24H26NO3+,C21H28O6,C21H28O6,C24H26NO3+,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C19H28N4O2S,C24H26NO3+,C21H28O6,C25H28OS
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Furofurans,nan,nan,Prenol lipids,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,Phenol esters,nan,nan,nan,nan,nan,nan,nan,nan
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CNP0430177,CNP0042193,CNP0240615,CNP0375692,CNP0102454,CNP0322423,CNP0179922,CNP0173724,CNP0338688,CNP0379563,CNP0105266,CNP0199037,CNP0346018,CNP0429042,CNP0177588,CNP0407134,CNP0235777,CNP0149968,CNP0351041,CNP0159611,CNP0025696,CNP0138305,CNP0090663,CNP0011000,CNP0023587,CNP0308479,CNP0358578,CNP0280863,CNP0347008,CNP0254872,CNP0420359,CNP0077712,CNP0359108,CNP0431003,CNP0389790,CNP0140768,CNP0122785,CNP0127655,CNP0170837,CNP0349008,CNP0197567,CNP0375490,CNP0411886,CNP0241943,CNP0275320,CNP0412798,CNP0175152,CNP0274748,CNP0179831,CNP0415196,CNP0254436,CNP0016180,CNP0362564,CNP0348158,CNP0162792,CNP0285234,CNP0031989,CNP0290777,CNP0252783,CNP0327458,CNP0319323,CNP0114596,CNP0179024,CNP0132817,CNP0397216,CNP0266456,CNP0210896,CNP0310650,CNP0409535,CNP0129636,CNP0178333,CNP0132621,CNP0182110,CNP0294095,CNP0370873,CNP0236827,CNP0243749,CNP0010997,CNP0377938,CNP0124980,CNP0119551,CNP0398866,CNP0023096,CNP0370909,CNP0371047,CNP0302007,CNP0176977,CNP0359172,CNP0021862,CNP0264363,CNP0348444,CNP0085767,CNP0029538
C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C26H30NO4-,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C24H28N4O3,C24H28N4O3,C24H28N4O3,C24H28N4O3,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C24H28N4O3,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C26H30NO4+,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C26H29FN2O2,C24H28N4O3,C25H30N3OS+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Benzodiazepines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,Pyrrolidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2457266319999,464.242355504,464.24235550399993,464.2431496080901,464.2431496080901,464.24235550399993,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2423555040001,464.2410181119999,464.2410181119999,464.2431496080901,464.242355504,464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.2410181119999,464.242355504,464.241018112,464.241018112,464.234493252,464.241018112,464.242355504,464.2423555040001,464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2410181119999,464.242355504,464.242355504,464.2423555040001,464.2410181119999,464.2410181119999,464.242355504,464.242355504,464.2410181119999,464.241018112,464.241018112,464.246378264,464.241018112,464.242355504,464.24235550399993,464.24235550399993,464.244185344,464.24235550399993,464.241018112,464.241018112,464.241018112,464.2410181119999,464.236287756
CNP0422480,CNP0222503,CNP0141944,CNP0251294,CNP0320000,CNP0300256,CNP0022487,CNP0011925,CNP0102982,CNP0069053,CNP0026664,CNP0158899,CNP0274906,CNP0138599,CNP0118623,CNP0013204,CNP0129124,CNP0228000,CNP0284515,CNP0014631,CNP0153595,CNP0378805,CNP0214256,CNP0125577,CNP0097104,CNP0238962,CNP0181507,CNP0127352,CNP0208265,CNP0371312,CNP0253546,CNP0041263,CNP0181916,CNP0256529,CNP0093563,CNP0166585,CNP0264625,CNP0126803,CNP0335194,CNP0179132,CNP0395173,CNP0212785,CNP0087195,CNP0373725,CNP0360170,CNP0077711,CNP0398347,CNP0297658,CNP0000688,CNP0271345,CNP0367923,CNP0421982,CNP0391705,CNP0260725,CNP0077454,CNP0248837,CNP0430651,CNP0288731,CNP0101293,CNP0336750
C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C23H36N4O4S,C26H32N4O4,C26H32N4O4,C28H34NO5+,C28H34NO5+,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C25H36O8,C25H36O8,C28H34NO5+,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C25H36O8,C25H36O8,C24H36N2O5S,C25H36O8,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C31H32N2O2,C25H36O8,C26H32N4O4,C26H32N4O4,C26H32N4O4,C25H37ClN2O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C29H33FO4
Steroids and steroid derivatives,nan,nan,Macrolides and analogues,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan
O=C(O)C1OC(OC2CC3=CCC4C5CCC(=O)C5(C)CCC4C3(C)CC2)C(O)C(O)C1O,O=C(O)C1OC(OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C(O)C(O)C1O,O=C1OCC(=C1)CCC2(C)C(C)CCC3(C(=O)OC4OCC(O)C(O)C4O)C(=CCCC32)C,O=C(O)C1C(O)CC(O)C=CC=CC=CC=CC=CCC(OC(=O)CCCC(O)CC1O)C,O=C1OCC(=C1O)C2CCC3(O)C4CCC5CC(OC(=O)C)C(O)CC5(CO)C4CCC23C,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)S(=O)(=O)C)C12)CCC(=O)N(CC)CC,O=C(NC1CCCCC1)N2CC3C4=CC=C(NC(=O)COC=5C=CC=CC5)C(=O)N4CC(C2)C3,O=C(NC1=CC=C2N(C1=O)CC3CN(CC2C3)C4CCN(C(=O)C)CC4)C5=CC=C(OC)C=C5,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)CCC2(C=CC=CC2C)CC=3C=N[CH+]C3)C,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)C2C3C=CC(CC3CC)C2C=4C=N[CH+]C4)C,O=C1C=CC(NC(=O)C2CCCCC2)=C3N1CC4CN(C(=O)NC5=CC=C(OC)C=C5)CC3C4,O=C(OC(C)C1OC(=O)C(OC)CC2C=CC3C4OC2(C(=CC1C)C)C3C(O)C(C)C4O)C,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCC)C2OC(O)C3(OC3CCC)C(O)C2,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCCC)C2OC(O)C3(OC3CC)C(O)C2,O=C1C2=CC(=C(OC3OC(CO)C(O)C(O)C3O)C=C2C4CCC(O)C(C)(C)C4C1)C(C)C,O=C1C=CC(NC(=O)C=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CCN(C(=O)C)CC5,O=C(C=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCC)C2OC(O)C3(OC3CC)C(O)C2)C,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CC(C)C)C2OC(O)C3(OC3CC)C(O)C2,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)C(CC=2C=N[CH+]C2)CC3C=CC=CC3C)C,O=C(NC=1C=CC=CC1)NCC2OC(CC3=NOC(=C3)CN(C)CC=4C=CC=CC4)CCC2O,O=C(OC1C(=C)C2CC(OC(=O)C)C(C(OC(=O)C)C)C2C(C1O)C3(OC3)C)C=C(C)CC,O=C(OCC(O)(C1=CC=C(C=C1O)COC(=O)C(C)CC)COC(=O)C(C)CC)C(=CC)C,O=CCC1=CCCC(=CC2OC(=O)C(COCC)C2C(OC(=O)C(=CC)C)C1OCC)CO,O=C1OC2(OC)C(=C1)C(C)C3CCC4(O)C(C)(C)CC(OC(=O)C)C(OC(=O)C)C4(C)C3C2,OC1=CC=C(C=C1OC)CC(CC)C(OCO)CC(O)CCC2=CC(OC)=C(O)C(OC)=C2,O=C(NCCCN1CCOCC1)C2C3OC4(C=C3)CN(C(=O)C24)CCC5=CNC=6C=CC=CC65,O=C(OCC(C)C)C1C(=O)CC(O)(C)C(C(=O)OCC(C)C)C1C2=CC=C(O)C(OCC)=C2,O=C(OC(C(=C)C1CC2OC2(C(=O)C1OC(=O)C(=CC)C)C)CC(O)C(O)(C)C)C(=CC)C,O=C(OC1CCC2(C)C(CC(=O)NCC=3SC=CC3)C(O)CCC2C1(C)CO)NCC=C,O=C(OCC(C)C)C1C(=O)CC(O)(C)C(C(=O)OCC(C)C)C1C2=CC=C(OC)C(OC)=C2,O=C(NC1=CC=C2N(C1=O)CC3CN(C(=O)C4=CC=C(OC)C=C4)CC2C3)NC5CCCCC5,O=C(NC1=CC=C2N(C1=O)CC3CN(C(=O)COC=4C=CC=CC4)CC2C3)NC5CCCCC5,O=C(OC1C(C(=O)C23OC3(C=C(C)C(O)C(OC)C4C1C4(C)C)C(OC(=O)C)C(C)C2)C)C,O=C(OC1CC(OC(=O)CC(C)C)C2(C)C(O)C3C(=C)C(=O)OC3C(O)C(C)C12)C(=CC)C,OCCCC(O)C1OC(OC2=CC=C(C=C2)CC=C)C3(O)C(O)C1(O)CC4CCC(O)CC43,O=C1OCC(=C1)CCC2(C)C3CCCC4(OC4)C3(C(=O)O)C(OC(=O)C(C)CC)CC2(O)C,O=C(OC1C(=C2C(O)C(=O)C3(C)CC(=CC(OC(=O)C)C(C)(C1)C2(C)C)C(O)CC3O)C)C,O=C1OC(O)(C(=C1)C)CCC(C(=O)C2(O)C3C(C)CCC3C(C)C4(O)OCC(=CC42O)C)C,O=C(NC1=CC=C(OC)C=C1)N2CC3C4=CC=C(NC(=O)C5CCCCC5)C(=O)N4CC(C2)C3,O=C(C1=CC=C(OC)C=C1)N2CC3C4=CC=C(NC5CCN(C(=O)C)CC5)C(=O)N4CC(C2)C3,O=C(NCCCC(=O)NCCC1=CC=C(OC)C(OC)=C1)N2CC=3NC=4C=CC=CC4C3CC2,O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2,O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(C)C(OC(=O)C)CCC4(C)C3C2,O=C1C(=C(O)N(C(=O)N1C)C)C2N3C4CC(C2CC)C5C(O)C6(C=7C=CC=CC7N(C)C46)CC35,OC1C(NCC2=CNC=3C=CC=CC32)C4OC(OC4)C1N5CCN(C=6C=CC=CC6OC)CC5,O=C1OC2(OCC)C(=C1)C(C)C3CCC4C5(C(=O)OC)CCCC4(C(OC)OC5OC)C3C2,O=C(OC1C(OC(=O)C)C2(C)C(C(=O)C)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C13)C,OC=1C(OC2OC(CO)C(O)C(O)C2O)=C3C(=C4C1C(C)(C)CCC4)CCC(C=C)(C)C3O,O=C(C=CC=1C=CC(=CC1)C2=CC=C(O)C(=C2)C3C4CC5CC(C4)CC3C5)NC=6C=CC=CC6N,O=C(CCC1(C(=O)C2CC=C3C(O)C4(O)COC5OC(C3C5(O)C4O)C2(C)CC1)C)C(C)C,O=C1C=CC=C2N1CC3CN4C5=CC=C(C=C5CC(C(=O)NCCCOC)C4C2C3)NC(=O)C,O=C(NCCC1=CCCCC1)C(N2C(=O)N3CCC=4C=5C=C(OC)C=CC5NC4C3(C2=O)C)C,O=C1C=C2C(=CC=C1NCCCN3C=NC=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3C=CC=CC3Cl)C)COC,O=C1C=CC(NC(=O)NC2CCCCC2)=C3N1CC4CN(C(=O)C5=CC=C(OC)C=C5)CC3C4,O=C(OC1C(O)C(OC)C(O)C(OC)C1O)C=2C=C(C(O)=C(C2)CC=C(C)C)CC=C(C)C,O=C(OCCC(C(=O)O)CC(OC)C=1OC(OCCCC(C)C)CCC1)C2=CC=C(O)C=C2,O=C(OC1CCC(C)(C)C2C(O)C3(O)OCC12C4CCC5C(O)C43C(=O)C5CCC(=O)C)C,OCCC1CCC2CC(CCO)C3(O)C(OC4=CC=C(C=C4)CC=C)OC(C1O)C2(O)C3O,O=C1C=CC2(C(=C1)CCC3C4CC5CC=6C=CC=CC6CC5(C(=O)CO)C4(C)CC(O)C32F)C
1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952
1.0,0.0034997555693846005,0.003989729047542874,0.003600964241619856,0.0033350947043021273,0.0026978211187578104,0.002678683776819279,0.0025883786663827694,0.0027458284068604772,0.0027290973255251244,0.0025251189300491317,0.0038678379256434966,0.002619328256923009,0.002598037548159069,0.0025219806306131425,0.002440076586273423,0.0025475664113700012,0.002546861637447379,0.002590668589606405,0.0023790671252587343,0.0033286320862532907,0.0024499815660694504,0.004411897179979234,0.0031772789190144058,0.002362832925768995,0.0023705438267566516,0.002412289050700568,0.0034915568785602777,0.0023156306548257157,0.0024112486593899055,0.00230189835131005,0.002296788222976963,0.003255585056178833,0.0033886132446388217,0.0022917885943408572,0.0032446080939638818,0.0032178346134636815,0.0031143519006898725,0.0022305819167134848,0.002214537352785618,0.002195136611913356,0.0030023564698495155,0.003002311089790176,0.002180064599681125,0.0021925338794735834,0.0031302284820586804,0.0030219503676395297,0.0021430049256697544,0.00209424417542561,0.003034468381366644,0.0020987514702776678,0.0020679820631631382,0.002040895636049843,0.0020421582724070553,0.00202307098488268,0.002021286159773875,0.0022707335489724595,0.002298275556820273,0.0018296877605256574,0.0018384714672329777
1.0,0.9299190528225524,0.8806539264217257,0.8477066347348864,0.8215769739173477,0.7906556155127569,0.778913197423352
InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,15,17-18,21-22,24-25,28-29H,5,7,9-14,16H2,1-4H3,InChI=1S/C27H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-22-23-28(24(25)2)27(29)26-20-17-15-18-21-26/h9-10,15,17-18,20-21H,3-8,11-14,16,19,22-23H2,1-2H3,InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3,InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3,InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-25,29H,2,5,7-15H2,1,3-4H3,InChI=1S/C27H41NO/c1-16-13-23(29)25-17(2)24-22(28(25)15-16)14-21-19-9-8-18-7-5-6-11-26(18,3)20(19)10-12-27(21,24)4/h5,7-8,16-17,19-25,29H,6,9-15H2,1-4H3,InChI=1S/C22H41N3O3/c1-7-23-21(28)24-17-11-13-22(6)12-10-16(19(26)18(22)15(17)5)14(4)20(27)25(8-2)9-3/h14-19,26H,7-13H2,1-6H3,(H2,23,24,28)
395.31881493200007,395.318814932,395.318814932,395.31881493200007,395.318814932,395.318814932,395.314792172
CNP0309108,CNP0159038,CNP0386647,CNP0193400,CNP0276977,CNP0332121,CNP0123916
C27H41NO,C27H41NO,C27H41NO,C27H41NO,C27H41NO,C27H41NO,C22H41N3O3
Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan
OC1=CC2=CCC3C4C(=CCC3C2(C)CC1)C(C)(CC4)C(C)C5NCC(C)CC5,O=C(C=1C=CC=CC1)N2C(=C(CC2)CCCCCCC=CCCCCCCC)C,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C5=NCC(C)CC5)C)C2(C)CC1,O1C2CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,OC1CC2=CCC3C(CCC4(C)C5C(=C)C6N(CC(C)CC6)C5CC34)C2(C)CC1,OC1CC(C)CN2C3CC4C5CC=C6C=CCCC6(C)C5CCC4(C)C3C(C)C21,O=C(NCC)NC1CCC2(C)CCC(C(C(=O)N(CC)CC)C)C(O)C2C1C
587,587,587,587,587,587,587
1.0,0.021596146054938353,0.02345899344779052,0.028265203964467592,0.052334932162242144,0.03687444893133027,0.021440588697890874
1.0,0.8137668096938762,0.760285347613397,0.5949885851213491,0.568675210886284,0.4694784443544436
InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3,InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3,InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29),InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3
399.35011506,399.35011506,399.35011506,399.35011506000006,399.35011506000006,399.35011506
CNP0236404,CNP0224184,CNP0231101,CNP0085483,CNP0027969,CNP0192032
C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO
nan,nan,nan,nan,nan,nan
OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)C5NCC(C)CC5)C2(C)CC1,OC1CCC2(C)C(CCC3C4CCC(C(C5=NCC(C)CC5)C)C4(C)CCC32)C1,OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1,O1C2CC3C4CCC5CCCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCN1,ON=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1
613,613,613,613,613,613
1.0,0.023234139555368915,0.03365784368090488,0.02279171405674437,0.021825231709835562,0.019135620871412348
1.0,0.9953245969138,0.9236304827115522,0.9042978679316084,0.8847083669877949,0.8811417232968806,0.8764482891541214,0.8215626161582522,0.7494909443038692,0.6543073750731696
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3,InChI=1S/C27H43NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,16,18,20-23,25-26,28-29H,5,7-15H2,1-4H3,InChI=1S/C27H43NO/c1-18(2)20-12-13-26(4)17-21(15-19(3)24(26)16-20)25-11-10-23-9-8-22(7-6-14-29)27(23,5)28-25/h15,20,22-23,25,28-29H,1,6-14,16-17H2,2-5H3,InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3,InChI=1S/C27H43NO/c1-16-5-10-24-17(2)27(4)23-9-8-22-20(21(23)14-25(27)28(24)15-16)7-6-18-13-19(29)11-12-26(18,22)3/h6,16-17,19-25,29H,5,7-15H2,1-4H3,InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3,InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3,InChI=1S/C27H43NO/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28-29/h6,11,17-19,21-23,25,29H,7-10,12-16H2,1-5H3,InChI=1S/C27H43NO/c1-9-18-19(29)16-25(6)23(18,4)14-15-27-17-26(27)13-11-21(28(7)8)22(2,3)20(26)10-12-24(25,27)5/h9,20-21H,10-17H2,1-8H3,InChI=1S/C27H43NO/c1-18-11-12-24-26(23-16-21(15-22(18)23)20-9-3-2-4-10-20)27(24,25(28)17-29)14-13-19-7-5-6-8-19/h17,19-26H,1-16,28H2
397.33446499600007,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996
CNP0238639,CNP0309945,CNP0132286,CNP0374053,CNP0234929,CNP0136224,CNP0248765,CNP0018174,CNP0299013,CNP0173468
C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC1CC2=CCC3C4C(=CCC3C2(C)CC1)C(C)(CC4)C(C)C5NCC(C)CC5,OC1CC2=CCC3C4C(=C(C)C(CC4)C(C)C5NCC(C)CC5)CC3C2(C)CC1,OCCCC1CCC2CCC(NC12C)C3=CC(=C4CC(C(=C)C)CCC4(C)C3)C,OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C5=NCC(C)CC5)C)C2(C)CC1,OC1CC2=CCC3C4CC5N6CC(C)CCC6C(C)C5(C)C4CCC3C2(C)CC1,OC1CC2=CCC3C(CCC45CN6CC(C)CCC6C(C)C5CCC34)C2(C)CC1,OC1CC2=CCC3C4CCC5C(C)C6N(CC(C)CC6)CC5C4CC3C2(C)CC1,ON=C1C=C2C=CCCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C,O=C1C(=CC)C2(C)CCC34CC54CCC(N(C)C)C(C)(C)C5CCC3(C)C2(C)C1,O=CC(N)C1(CCC2CCCC2)C3CCC(=C)C4CC(CC4C31)C5CCCCC5
601,601,601,601,601,601,601,601,601,601
1.0,0.0502284744502859,0.030246013274782484,0.029087653522321105,0.04609644395895083,0.047179082836142604,0.047672577085995364,0.01935792741520199,0.02386211790218347,0.0179966960199312
1.0,0.6201992902555041,0.5871391444057998,0.5338337577344228,0.5306596518872904,0.4099749361531601
InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29),InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3,InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3
399.35011506,399.35011506000006,399.35011506,399.35011506,399.35011506000006,399.35011506
CNP0236404,CNP0027969,CNP0224184,CNP0231101,CNP0085483,CNP0192032
C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO
nan,nan,nan,nan,nan,nan
OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)C5NCC(C)CC5)C2(C)CC1,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCN1,OC1CCC2(C)C(CCC3C4CCC(C(C5=NCC(C)CC5)C)C4(C)CCC32)C1,OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1,O1C2CC3C4CCC5CCCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,ON=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1
642,642,642,642,642,642
1.0,0.0225103845297704,0.020787143316278886,0.03128338500861119,0.0221712324400328,0.018561003427249593
1.0
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
CCMSLIB00004694940
nan
COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC
1071
1.0
1.0
InChI=1S/C39H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-38,41-44H,3-23,25,27-34H2,1-2H3,(H,40,45)
639.580174564
CNP0129163
C39H77NO5
nan
O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC
1382
1.0
1.0
InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3/t14-,27-,28+,29+,33-/m0/s1
CCMSLIB00004713069
Coumarins and derivatives
C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O
1407
1.0
1.0,0.957985624632869
InChI=1S/C25H49NO4/c1-4-5-6-7-8-9-10-11-12-13-15-18-24(30-3)19-16-14-17-20-25(28)26-23(21-27)22-29-2/h14,16,23-24,27H,4-13,15,17-22H2,1-3H3,(H,26,28),InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3
427.366159048,427.366159048
CNP0370931,CNP0149553
C25H49NO4,C25H49NO4
nan,nan
O=C(NC(CO)COC)CCC=CCC(OC)CCCCCCCCCCCCC,O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCCCC)C[N+](C)(C)C
1099,1099
1.0,0.9781422629254425
1.0,0.75119193226639
InChI=1S/C26H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-22-19-24-31(25)23-18-17-21-30-26(27)28/h9-10H,2-6,11-24H2,1H3,(H4,27,28,30),InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/p+1
429.383146504,429.38394060809
CNP0268583,CNP0104380
C26H47N5,C28H49N2O+
nan,nan
N=C(N)NCCCCN1C(=NCCC1)CCCCCCCC=CC#CCCCCCC,O=C(C=C(C)C)NC1CCC2(C)C(CCC3C4CCC(C(C)[NH+](C)C)C4(C)CCC32)C1
1157,1157
1.0,0.8838444799349608
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374.20932406,374.20932406,374.20932406,374.20932406,374.210661452,374.20932406,374.20932406,374.211804324,374.211804324,374.20932406,374.206638692,374.201713816,374.206170328,374.206170328,374.20932406,374.2093240599999,374.20932406,374.211804324,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.21259842809,374.201713816,374.212465338,374.2053013,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.2093240599999,374.20932406,374.20932406,374.2093240599999,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.2093240599999,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.2093240599999,374.2093240599999,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.211804324,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.21145555609,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406
CNP0081914,CNP0183572,CNP0111906,CNP0318187,CNP0250357,CNP0209665,CNP0352133,CNP0219397,CNP0373510,CNP0203657,CNP0260763,CNP0005610,CNP0017684,CNP0042694,CNP0001918,CNP0245475,CNP0306461,CNP0145211,CNP0336131,CNP0315830,CNP0433489,CNP0374220,CNP0435411,CNP0139125,CNP0136272,CNP0204681,CNP0299493,CNP0164714,CNP0179348,CNP0317077,CNP0075936,CNP0310465,CNP0320560,CNP0423854,CNP0300462,CNP0330072,CNP0418600,CNP0154904,CNP0075871,CNP0213873,CNP0371057,CNP0173186,CNP0260482,CNP0229097,CNP0024577,CNP0168509,CNP0108350,CNP0116085,CNP0078259,CNP0081731,CNP0127583,CNP0139737,CNP0158419,CNP0169074,CNP0181770,CNP0203963,CNP0207692,CNP0247557,CNP0258793,CNP0277072,CNP0285990,CNP0291367,CNP0326997,CNP0346375,CNP0318380,CNP0078261,CNP0081732,CNP0089056,CNP0126948,CNP0146076,CNP0151850,CNP0156092,CNP0168244,CNP0177116,CNP0187625,CNP0204790,CNP0232500,CNP0234517,CNP0248948,CNP0292197,CNP0294029,CNP0295367,CNP0301418,CNP0302675,CNP0319712,CNP0320120,CNP0354039,CNP0365539,CNP0392039,CNP0406430,CNP0429932,CNP0131434,CNP0152319,CNP0189399,CNP0312729,CNP0328883,CNP0074915,CNP0079172,CNP0087330,CNP0236595,CNP0256942,CNP0392167,CNP0109410,CNP0120452,CNP0130145,CNP0142836,CNP0149939,CNP0186594,CNP0192062,CNP0193842,CNP0200109,CNP0216862,CNP0225095,CNP0239522,CNP0245441,CNP0253314,CNP0255735,CNP0280165,CNP0319976,CNP0339719,CNP0365605,CNP0416172,CNP0130082,CNP0134131,CNP0152266,CNP0207119,CNP0218315,CNP0283083,CNP0347733,CNP0357524,CNP0377836,CNP0388473,CNP0196876,CNP0430323,CNP0258746,CNP0308538,CNP0341769,CNP0239251,CNP0278889,CNP0370797,CNP0140185,CNP0143378,CNP0144863,CNP0163817,CNP0164257,CNP0176683,CNP0205799,CNP0227515,CNP0232917,CNP0276901,CNP0281623,CNP0346413,CNP0426680,CNP0192742,CNP0205741,CNP0212061,CNP0259044,CNP0275588,CNP0295505,CNP0297321,CNP0081523,CNP0149338,CNP0165527,CNP0210417,CNP0216807,CNP0265587,CNP0295186,CNP0335684,CNP0114400,CNP0146716,CNP0206915,CNP0097881,CNP0137951,CNP0159088,CNP0168026,CNP0264773,CNP0271434,CNP0291488,CNP0399799,CNP0265307,CNP0291020,CNP0318829,CNP0279212,CNP0286895,CNP0021875,CNP0071737,CNP0160174,CNP0283255,CNP0312519,CNP0360960,CNP0417013,CNP0187143,CNP0232577,CNP0111055,CNP0271642,CNP0423859,CNP0289683,CNP0080278,CNP0140672,CNP0228540,CNP0268640,CNP0118717,CNP0028031,CNP0085783,CNP0117798,CNP0176615,CNP0182698,CNP0201010,CNP0213322,CNP0215209,CNP0231280,CNP0377457,CNP0424875,CNP0434509
C22H30O5,C22H30O5,C22H30O5,C22H30O5,C23H26N4O,C22H30O5,C22H30O5,C20H27FN4O2,C20H27FN4O2,C22H30O5,C18H26N6O3,C18H28F2N2O4,C18H34N2O2S2,C18H34N2O2S2,C22H30O5,C22H30O5,C22H30O5,C20H27FN4O2,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H29FNO3+,C18H28F2N2O4,C18H34O6Si,C17H30N2O7,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C20H27FN4O2,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C25H28NO2+,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxepanes,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,Prenol lipids,nan,Dibenzylbutane lignans,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan
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InChI=1S/C21H42N6O9/c22-4-3-12(28)18(32)27-11-5-15(26)21(6-13(11)29,35-19-10(25)2-1-9(7-23)33-19)36-20-17(31)16(30)14(8-24)34-20/h9-17,19-20,28-31H,1-8,22-26H2,(H,27,32),InChI=1S/C32H42O6/c1-19(24-12-11-21(3)29(36)38-24)9-8-10-20(2)28-23(34)17-26-30(5)16-14-27(35)32(7,18-37-22(4)33)25(30)13-15-31(26,28)6/h8-12,25-27,35H,13-18H2,1-7H3,InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3,InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-34,36H,12-13,15H2,1-6H3,InChI=1S/C32H42O6/c1-6-30-22(4)12-13-32(38-30)18-26-16-25(37-32)11-10-21(3)14-20(2)8-7-9-24(19-33)27-17-29(34)23(5)15-28(27)31(35)36-26/h7-10,15,17,19-20,22,25-26,30,34H,6,11-14,16,18H2,1-5H3,InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3,InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,13,16,19,23,25-27H,10-12,14-15,17H2,1-7H3,InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3,InChI=1S/C32H42O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-28,33-35H,5,10-11,14-16H2,1-4,6-7H3,InChI=1S/C32H42O6/c1-6-27-21(4)12-13-32(38-27)17-25-16-24(37-32)11-10-20(3)14-19(2)8-7-9-23-18-35-30-28(23)26(31(34)36-25)15-22(5)29(30)33/h7-10,15,19,21,24-25,27,33H,6,11-14,16-18H2,1-5H3,InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-10,12,17,23-24,26-27,33,35H,11,13-16,18H2,1-6H3,InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-9,12,14,16-17,22-24,26-27,33,35H,10-11,13,15,18H2,1-6H3,InChI=1S/C30H41N3O5/c1-37-28-9-7-24(8-10-28)21-29(34)33-14-11-25(22-30(35)36)26(23-33)12-13-32(27-5-3-2-4-6-27)16-15-31-17-19-38-20-18-31/h2-10,25-26H,11-23H2,1H3,(H,35,36)/p-1,InChI=1S/C28H38N6O4/c1-17(2)14-24(35)34-13-12-22(33-28(38)31-19-8-4-3-5-9-19)25(34)27(37)32-23(26(29)36)15-18-16-30-21-11-7-6-10-20(18)21/h6-7,10-11,14,16,19,22-23,25,30H,3-5,8-9,12-13,15H2,1-2H3,(H2,29,36)(H,32,37)(H2,31,33,38),InChI=1S/C28H38N6O4/c1-17(2)12-25(35)34-16-20(32-28(38)31-19-8-4-3-5-9-19)14-24(34)27(37)33-23(26(29)36)13-18-15-30-22-11-7-6-10-21(18)22/h6-7,10-12,15,19-20,23-24,30H,3-5,8-9,13-14,16H2,1-2H3,(H2,29,36)(H,33,37)(H2,31,32,38),InChI=1S/C32H42O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h8-15,17-18,21,23-24,26-27,29,33,35,37H,6-7,16,19H2,1-5H3,InChI=1S/C33H38N4O2/c1-8-30(3,4)32-18-24-27(39)37-25(26(38)36(24)28(32)34-22-16-12-10-14-20(22)32)19-33(31(5,6)9-2)21-15-11-13-17-23(21)35(7)29(33)37/h8-17,24-25,28-29,34H,1-2,18-19H2,3-7H3,InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3,InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3,InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3,InChI=1S/C29H46O6S/c1-6-7-20(30)16-19(2)21-10-12-27(5)23-9-8-22-25(3,18-35-36(32,33)34)24(31)11-13-28(22)17-29(23,28)15-14-26(21,27)4/h6-7,19,21-24,31H,8-18H2,1-5H3,(H,32,33,34)
522.301326924,522.2981390639999,522.2981390639999,522.298139064,522.2981390639999,522.298139064,522.298139064,522.2981390639999,522.2981390639999,522.298139064,522.2981390639999,522.2981390639999,522.2973449599101,522.295453696,522.295453696,522.298139064,522.299476456,522.298139064,522.298139064,522.2981390639999,522.3015101919999
CNP0217191,CNP0429055,CNP0242207,CNP0429650,CNP0293689,CNP0073169,CNP0156852,CNP0184234,CNP0309635,CNP0416779,CNP0427298,CNP0425985,CNP0053863,CNP0262534,CNP0138512,CNP0132100,CNP0341078,CNP0120216,CNP0078224,CNP0359107,CNP0429217
C21H42N6O9,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C30H40N3O5-,C28H38N6O4,C28H38N6O4,C32H42O6,C33H38N4O2,C32H42O6,C32H42O6,C32H42O6,C29H46O6S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan
OC(=NC1CC(N)C(OC2OC(CN)C(O)C2O)(OC3OC(CN)CCC3N)CC1O)C(O)CCN,O=C1OC(=CC=C1C)C(=CC=CC(=C2C(=O)CC3C2(C)CCC4C(C)(COC(=O)C)C(O)CCC34C)C)C,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)CCC(C(OC(=O)C)(C)C5OC(=O)C6CC5C6)C4(C)CC3,O=C1OC23C(O)=C1C(=O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(=CCC(O)C(=CC3C=CC(C)C2)C)C,O=CC1=CC=CC(C)CC(=CCC2OC3(OC(CC)C(C)CC3)CC(OC(=O)C=4C=C(C(O)=CC14)C)C2)C,O=C1OC23C(=O)C1=C(O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(=CCC(O)C(=CC3C=CC(C)C2)C)C,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)C(OC(=O)C)CC(C(C)C5OC(=O)C(=CC5)C)C4(C)CC3,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)CCC(C(C)C5OC(=O)C(=CC5)C)C4(C)C(OC(=O)C)C3,O=C1C2(OC2C(O)CC13C(=CC(=C)C)C(C=C(C)C3)=C4CC(O)C5OC5(CC=C(C)C)C4O)CC=C(C)C,O=C1OC2CC(OC3(OC(CC)C(C)CC3)C2)CC=C(C)CC(C=CC=C4C=5C(OC4)=C(O)C(=CC15)C)C,O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C(=CCC4O)C13C)C)(C)C)C=CC5=CC=C(OC)C(O)=C5,O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(O)CCC4C13C)C=CC5=CC=C(OC)C(O)=C5,O=C([O-])CC1CCN(C(=O)CC2=CC=C(OC)C=C2)CC1CCN(C=3C=CC=CC3)CCN4CCOCC4,O=C(C=C(C)C)N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(C(=O)N)CC3=CNC=4C=CC=CC43,O=C(C=C(C)C)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(C(=O)N)CC3=CNC=4C=CC=CC43,O=C(OC1C(=CC23C(=O)C(C=C(CO)C(O)C12O)C4C(CC3C)C4(C)C)C)C=CC=CC=CC=CCCC,O=C1N2C(C(=O)N3C1CC4(C=5C=CC=CC5N(C)C34)C(C=C)(C)C)CC6(C=7C=CC=CC7NC26)C(C=C)(C)C,O=C(OC1C(C)CC23OC(OC4C5C(CCC(C)(C(O)C12)C4(C3=O)C)C5(C)C)(C)C)C=CC=6C=CC=CC6,O=C1C2=C(OC=3C=C(OCCCC)C(OC)=C(C13)CC=C(C)C)C=C(OCCCC)C(=C2O)CC=C(C)C,O=C1OC2C(=C1CCC=C(C)C)C3CCC4C5(C=CC(=O)C(C)C5C(OC(=O)CC)C(=O)C4(C)C3(C)C2)C,O=C(C=CC)CC(C)C1CCC2(C)C3CCC4C(C)(COS(=O)(=O)O)C(O)CCC54CC35CCC12C
1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217
1.0,0.02865439494898087,0.033304824078417825,0.03150374050709504,0.0284897602662256,0.030886154233797918,0.03157453228172465,0.03168415419175318,0.03118501239582031,0.026583669064912302,0.02674215437469214,0.02692190731961908,0.024612180608579715,0.023831156624168445,0.023751135546557268,0.02976600798416154,0.022911438264736086,0.025851916976667704,0.023235459626362993,0.02637487747029979,0.021909167583383595
1.0,0.9474686318343238,0.9471758857949164,0.8783864030201098,0.8762131054024015,0.8665033141724254,0.8433714659038811,0.8433714659038811,0.8365357126850586,0.732643925112479,0.681562739911968
InChI=1S/C34H46O7/c1-7-23(4)31-24(5)13-14-33(41-31)18-28-17-27(40-33)12-11-22(3)15-21(2)9-8-10-26(20-35)34(38)19-30(36)25(6)16-29(34)32(37)39-28/h7-11,16,20-21,24,27-29,31,38H,12-15,17-19H2,1-6H3,InChI=1S/C32H43N3O6/c1-3-4-5-6-7-10-26(37)32(40)27(38)12-11-21-16-25(31(39)28(17-21)41-2)30(22-13-15-35-29(33)19-22)23(20-36)18-24-9-8-14-34-24/h8-9,13-17,19,23,30,32,34,36,39-40H,3-7,10-12,18,20H2,1-2H3,(H2,33,35)/p+1,InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3,InChI=1S/C34H46O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,31-32,35,37H,8,13,15,17-18H2,1-7H3,InChI=1S/C34H46O7/c1-7-22-23(36)17-32(6)30(41-26(38)15-21-13-11-10-12-14-21)28-31(5)19-40-25(31)16-24(37)34(28,18-35)29(39)20(4)27(22)33(32,8-2)9-3/h10-14,20,24-25,28,30,35,37H,7-9,15-19H2,1-6H3,InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3,InChI=1S/C37H43NO4/c1-4-5-6-27(8-7-26(2)3)9-14-32(39)15-10-28-11-18-36(41)37(23-28)42-22-20-29-12-16-33(40)25-34(29)30-13-17-35-31(24-30)19-21-38-35/h9,11-14,16-19,21,23-27H,4-8,10,15,20,22H2,1-3H3,(H-,40,41)/p+1,InChI=1S/C37H43NO4/c1-3-4-6-9-27(2)10-7-5-8-11-32(39)16-12-28-13-19-36(41)37(24-28)42-23-21-29-14-17-33(40)26-34(29)30-15-18-35-31(25-30)20-22-38-35/h8,11,13-15,17-20,22,24-27H,3-7,9-10,12,16,21,23H2,1-2H3,(H-,40,41)/p+1,InChI=1S/C25H42N8O7/c1-15(2)20(34)24(38)32-18(9-5-13-28-32)22(36)30-16(7-3-11-26-30)21(35)31-17(8-4-12-27-31)23(37)33-19(25(39)40)10-6-14-29-33/h15-20,26-29,34H,3-14H2,1-2H3,(H,39,40),InChI=1S/C31H50O7S/c1-26(2)15-16-31(25(33)37-8)20(17-26)19-9-10-22-28(5)13-12-24(38-39(34,35)36)27(3,4)21(28)11-14-29(22,6)30(19,7)18-23(31)32/h9,20-24,32H,10-18H2,1-8H3,(H,34,35,36),InChI=1S/C35H42N4O3/c1-37-32(36)39-23-12-11-21-7-4-8-22(17-24-16-20-6-2-3-10-29(20)38-24)35(21)26-9-5-15-33(41)25(26)13-14-27(35)31-28(33)18-30(40)34(31,42)19-23/h2-3,5-6,8-10,16,21,23,25-28,30-31,38,40-42H,4,7,13-15,17-19H2,1H3,(H3,36,37,39)
566.3243538119999,566.3224625480899,566.324353812,566.324353812,566.3243538119999,566.324353812,566.3264853080899,566.3264853080899,566.3176456840001,566.3277249399999,566.325691204
CNP0162343,CNP0417722,CNP0079488,CNP0305313,CNP0081543,CNP0155363,CNP0008293,CNP0008579,CNP0435449,CNP0404979,CNP0422748
C34H46O7,C32H44N3O6+,C34H46O7,C34H46O7,C34H46O7,C34H46O7,C37H44NO4+,C37H44NO4+,C25H42N8O7,C31H50O7S,C35H42N4O3
nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan
O=CC1=CC=CC(C)CC(=CCC2OC3(OC(C(=CC)C)C(C)CC3)CC(OC(=O)C4C=C(C(=O)CC14O)C)C2)C,O=C(CCC1=CC(OC)=C(O)C(=C1)C(C2=CC=[NH+]C(N)=C2)C(CO)CC3=CC=CN3)C(O)C(=O)CCCCCCC,O=CC(C(=C)C(=O)C(OC(=O)C)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C)C,O=C1OC2CC(OC3(OC(C(C(=O)C3)C)C(C)CC)C2)CC=C(C)C(O)C(C=CC=C(C=4C=C(O)C(=CC14)C)C)C,O=C(OC1C2C(C(=O)C(C3=C(C(=O)CC1(C)C3(CC)CC)CC)C)(CO)C(O)CC4OCC42C)CC=5C=CC=CC5,O=C(OC1OC(=O)C=C1C(O)CC2C(O)(CO)CCC3C4(C)CCCC(C)(C)C4CCC32C)C=CC=5C=CC=CC5,O=C(C=CC(CCCC)CCC(C)C)CCC1=CC=C(O)C(OCCC2=CC=C(O)C=C2C=3C=CC4=N[CH+]C=C4C3)=C1,O=C(C=CCCCC(C)CCCCC)CCC1=CC=C(O)C(OCCC2=CC=C(O)C=C2C=3C=CC4=N[CH+]C=C4C3)=C1,O=C(O)C1N(NCCC1)C(=O)C2N(NCCC2)C(=O)C3N(NCCC3)C(=O)C4N(NCCC4)C(=O)C(O)C(C)C,O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC4(C)C3(C)CC1O,N=C(NC)NC1C#CC2CCC=C(CC3=CC=4C=CC=CC4N3)C25C6C=CCC7(O)C6CCC5C8C7CC(O)C8(O)C1
1220,1220,1220,1220,1220,1220,1220,1220,1220,1220,1220
1.0,0.013391335251766855,0.013821963853773454,0.01352860893898495,0.013330151143609737,0.012975689562894412,0.012456037202348325,0.012450928201632351,0.011798792475446308,0.01178470005541507,0.011011125629905747
1.0,0.8961972716647627,0.8549950288972467,0.8540061300114253,0.8276393451127226,0.7445827069763971,0.7223189097243092,0.6697059540645467,0.6123336681937861,0.5992024967875537,0.5295910195724579
InChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3,InChI=1S/C36H50O8/c1-25-33(41-27(3)37)21-31(22-34(25)42-28(4)38)19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-23-35(43-29(5)39)26(2)36(24-32)44-30(6)40/h21-24H,7-20H2,1-6H3,InChI=1S/C36H50O8/c1-20(2)13-24(6)33-25(7)30(37)18-35(44-33)17-27-16-26(43-35)12-11-22(4)14-21(3)9-8-10-31-36(40)28(34(39)42-27)15-23(5)32(38)29(36)19-41-31/h8-11,13,15,20-21,25-30,33,37,40H,12,14,16-19H2,1-7H3,InChI=1S/C34H47N3O7/c1-44-30-19-23(12-13-29(41)34(43)28(40)11-7-5-3-2-4-6-8-17-38)18-27(33(30)42)32(24-14-16-37-31(35)21-24)25(22-39)20-26-10-9-15-36-26/h9-10,14-16,18-19,21,25,32,34,36,38-39,42-43H,2-8,11-13,17,20,22H2,1H3,(H2,35,37)/p+1,InChI=1S/C36H50O8/c1-19(17-42-23(5)37)20(2)31(41)32(44-25(7)39)22(4)30-28(43-24(6)38)16-34(9)29-11-10-26-21(3)27(40)12-13-35(26)18-36(29,35)15-14-33(30,34)8/h12-13,19,21-22,26,28-30,32H,2,10-11,14-18H2,1,3-9H3,InChI=1S/C37H46N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41)/q-2,InChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3,InChI=1S/C36H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-42-29-27-30-33(22-37,41-30)31(39)35(40)26(20-24(4)28(35)38)36(27,44-34)25(5)21-32(29,43-34)23(2)3/h14-20,25-27,29-31,37,39-40H,2,6-13,21-22H2,1,3-5H3,InChI=1S/C38H46N2O5/c1-23(41)40-29-15-12-25-20-32(43-4)35(44-5)36(45-6)34(25)26-14-16-30(31(42)21-27(26)29)39-22-37(2)18-9-19-38(3)28-11-8-7-10-24(28)13-17-33(37)38/h7-8,10-11,14,16,20-21,29,33H,9,12-13,15,17-19,22H2,1-6H3,(H,39,42)(H,40,41),InChI=1S/C36H50O8/c1-32(2,44-31(41)12-11-22-9-7-6-8-10-22)16-15-30(40)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(39)21-33(25,3)23(24)13-17-34(29,36)4/h6-12,19,23,25,27-30,38-40,42-43H,13-18,20-21H2,1-5H3,InChI=1S/C31H50N2O10/c1-8-17(4)25(27(37)38)33-26(36)22(15-16(2)3)32-23(34)11-12-24(35)39-28-19(6)21-10-9-18(5)20-13-14-30(7)41-29(40-28)31(20,21)43-42-30/h16-22,25,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38)
610.35056856,610.3505685599999,610.3505685599999,610.3486772960899,610.35056856,610.3530031118199,610.35056856,610.35056856,610.340672572,610.35056856,610.3465458
CNP0355495,CNP0264417,CNP0133221,CNP0099134,CNP0218626,CNP0404324,CNP0186684,CNP0194545,CNP0251868,CNP0270537,CNP0259846
C36H50O8,C36H50O8,C36H50O8,C34H48N3O7+,C36H50O8,C37H46N4O4-2,C36H50O8,C36H50O8,C38H46N2O5,C36H50O8,C31H50N2O10
nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan
O=C(OC1CC(OC(C1)C(CC2=CC=C(O)C(OC)=C2)CCCCC)C3=CC(O)=C(O)C(OC4CCC5(CCCC5)C4)=C3)C,O=C(OC=1C=C(C=C(OC(=O)C)C1C)CCCCCCCCCCCCCCC2=CC(OC(=O)C)=C(C(OC(=O)C)=C2)C)C,O=C1OC2CC(OC3(OC(C(=CC(C)C)C)C(C)C(O)C3)C2)CC=C(C)CC(C=CC=C4OCC5C(=O)C(=CC1C45O)C)C,O=C(CCC1=CC(OC)=C(O)C(=C1)C(C2=CC=[NH+]C(N)=C2)C(CO)CC3=CC=CN3)C(O)C(=O)CCCCCCCCCO,O=C(OCC(C(=C)C(=O)C(OC(=O)C)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C)C)C,OC1=CC=C(C=C1OCCC(C=2C=CN=C(N)C2)CC=3N=C[CH-]C3)CCC(O)CC(O)C4CCCC5CCC=6N=C[CH-]C6C5C4,O=C(OC1CC2(C)C3C(=CC(=O)C2CC1O)C4(O)CCC(C(O)(C)C(O)CCC(O)(C)C)C4(C)CC3)C=CC=5C=CC=CC5,O=C1C(=CC2C1(O)C(O)C3(OC3C4C5OC6(OC5(C(=C)C)CC(C)C24O6)C=CC=CC=CCCCCCCCCC)CO)C,O=C1C=C2C(=CC=C1NCC3(C)CCCC4(C=5C=CC=CC5CCC43)C)C6=C(OC)C(OC)=C(OC)C=C6CCC2NC(=O)C,O=C(OC(C)(C)CCC(O)C(O)(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C=CC=5C=CC=CC5,O=C(OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C)CCC(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CC(C)C
1232,1232,1232,1232,1232,1232,1232,1232,1232,1232,1232
1.0,0.01109908077658315,0.01927730848716608,0.011089686898403306,0.012908711390898563,0.010265557818024289,0.011985981834817225,0.014669253374964428,0.009428418199128204,0.0112524195535029,0.009786329181534149
1.0,0.986801506420986,0.7053425476702494,0.6418642139517964,0.5956206058485742,0.5956206058485742,0.521435979430499,0.1604984407442836
InChI=1S/C31H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(34)41-17-20(33)18-42-30-29(40)27(38)25(36)22(45-30)19-43-31-28(39)26(37)24(35)21(16-32)44-31/h20-22,24-33,35-40H,2-19H2,1H3,InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40),InChI=1S/C38H54O9/c1-22(2)15-32(39)43-20-27-17-31-36(41)45-30-18-29(46-37(19-30)14-13-26(7)34(47-37)23(3)4)12-11-25(6)16-24(5)9-8-10-28-21-44-35(33(27)40)38(28,31)42/h8-11,15,17,23-24,26,29-31,33-35,40,42H,12-14,16,18-21H2,1-7H3,InChI=1S/C38H54O9/c1-9-22(4)33-25(7)15-16-37(47-33)19-29-18-28(46-37)14-13-24(6)32(45-35(40)21(2)3)23(5)11-10-12-27-20-43-34-31(39)26(8)17-30(36(41)44-29)38(27,34)42/h9-13,17,21,23,25,28-34,39,42H,14-16,18-20H2,1-8H3,InChI=1S/C38H54O9/c1-18(2)19(3)29(43)33-36(6,45)32-26(47-33)16-38(46)21-14-24(41)28-27(20-9-10-22(39)23(40)13-20)30(44)25(42)15-34(28,4)31(21)37(11-7-8-12-37)17-35(32,38)5/h9-10,13-14,18-19,25-33,39-40,42-46H,7-8,11-12,15-17H2,1-6H3,InChI=1S/C38H54O9/c1-18(2)19(3)29(43)33-36(6,45)32-26(47-33)16-38(46)23-14-24(41)28-27(20-11-21(39)13-22(40)12-20)30(44)25(42)15-34(28,4)31(23)37(9-7-8-10-37)17-35(32,38)5/h11-14,18-19,25-33,39-40,42-46H,7-10,15-17H2,1-6H3,InChI=1S/C38H56O9/c1-32(2)21-10-15-35(5)22(34(21,4)14-11-24(32)46-30-27(41)25(39)26(40)28(47-30)29(42)43)8-9-23-36(35,6)17-19-37(31(44)45)18-16-33(3)12-7-13-38(23,37)20-33/h7,9,13,21-22,24-28,30,39-41H,8,10-12,14-20H2,1-6H3,(H,42,43)(H,44,45)/p-2,InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)
654.3826565359999,654.3826565359999,654.3767833080001,654.376783308,654.376783308,654.376783308,654.3778804678201,654.38142752
CNP0147239,CNP0073616,CNP0080998,CNP0351386,CNP0129768,CNP0420439,CNP0033270,CNP0083385
C31H58O14,C31H58O14,C38H54O9,C38H54O9,C38H54O9,C38H54O9,C38H54O9-2,C35H60O7P2
nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Prenol lipids
O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC,O=C(O)C1OC(OCC(O)COCCCCCCCCCCCCCC(C)C)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O,O=C(OCC1=CC2C(=O)OC3CC(OC4(OC(C(C)C)C(C)CC4)C3)CC=C(C)CC(C=CC=C5COC(C1O)C52O)C)C=C(C)C,O=C1OC2CC(OC3(OC(C(=CC)C)C(C)CC3)C2)CC=C(C)C(OC(=O)C(C)C)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C,O=C1C=C2C(C3(C)CC(O)C(O)C(C4=CC=C(O)C(O)=C4)C13)C5(CCCC5)CC6(C)C7C(OC(C(O)C(C)C(C)C)C7(O)C)CC26O,O=C1C=C2C(C3(C)CC(O)C(O)C(C=4C=C(O)C=C(O)C4)C13)C5(CCCC5)CC6(C)C7C(OC(C(O)C(C)C(C)C)C7(O)C)CC26O,O=C([O-])C1OC(OC2CCC3(C)C4CC=C5C67C=CCC(C)(CCC6(C(=O)[O-])CCC5(C)C4(C)CCC3C2(C)C)C7)C(O)C(O)C1O,O=P(O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
1238,1238,1238,1238,1238,1238,1238,1238
1.0,0.013499317941304979,0.01829835256652265,0.01808015846027681,0.011619704362236225,0.011563080639920094,0.012849020690704422,0.007219997857168695
1.0,0.8347412349558698,0.8242831076546345,0.7521759675548707,0.7521759675548707,0.7521759675548707,0.7475271646571239,0.7348463406215344,0.7305202947037277,0.7238693599058375,0.7238693599058375,0.6753193401196229,0.6413769331640427,0.6097987719901672,0.6093472838012973,0.5981643972780247,0.592852382568367,0.592852382568367,0.5906164572813125,0.5906164572813125,0.5567106582938777,0.5547217689521462,0.5283038430636513,0.5283038430636513,0.522338235402023,0.5200561484923644,0.5141488015423835,0.5060132055001232,0.4746596968487234,0.4722911422872045,0.4491501793677982,0.4472002553210493,0.4179714772350624,0.4179714772350624,0.3474496835861186,0.3423582558821439,0.3275061171165367,0.326868400925218,0.3225528165646946,0.3065181729531963,0.3065181729531963,0.2997570326147365,0.2982578581457951,0.2978619421045414,0.2942829185543243,0.2936349497594276,0.2895069477500593,0.247927039085821,0.2260436262377468
InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23),InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(24)22(26)23(27)21(19)25/h18,26-27H,2-17H2,1H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)20(24)18(2)23(27-3)22(19)26/h25H,4-17H2,1-3H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3,InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27),InChI=1S/C19H34N6O2/c1-27-14-6-12-24(19(26)9-5-13-25-16-20-21-22-25)15-17-7-4-11-23-10-3-2-8-18(17)23/h16-18H,2-15H2,1H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3,InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27),InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3,InChI=1S/C23H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25-4/h6-7,9-12H,5,8,13-20H2,1-4H3,InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3,InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-15-18(25)14-24)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-18(14-24)15-25)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-16(2)19(5)15-21(25)18(4)9-8-13-23(7)22(27-23)11-10-17(3)12-14-26-20(6)24/h9,12,16,21-22,25H,5,8,10-11,13-15H2,1-4,6-7H3,InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26),InChI=1S/C23H38O4/c1-16(13-21(26)27-15-19(25)14-24)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-16(13-21(26)27-19(14-24)15-25)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3,InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3,InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27),InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25),InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3,InChI=1S/C23H38O4/c1-19(2)10-7-11-22(6)16(19)9-8-15(24)18-21(5,12-13-23(18,22)25)17-14-26-20(3,4)27-17/h16-18,25H,7-14H2,1-6H3,InChI=1S/C23H38O4/c1-7-25-17-13-22(14-26-17)11-12-23(27-22)16(3)18(24)15(2)19-20(4,5)9-8-10-21(19,23)6/h15-17,19H,7-14H2,1-6H3,InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25),InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3,InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3,InChI=1S/C23H38O4/c1-4-6-7-8-9-10-11-12-21(27-5-2)18-20(24)15-13-19-14-16-22(25)23(17-19)26-3/h14,16-17,21,25H,4-13,15,18H2,1-3H3,InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3,InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3,InChI=1S/C23H38O4/c1-7-12-27-20(26)18-14(2)8-9-17-22(18,5)11-10-16-21(3,4)19(25)15(24)13-23(16,17)6/h8,15-19,24-25H,7,9-13H2,1-6H3,InChI=1S/C23H38O4/c1-16(12-15-27-17(2)24)8-10-19-18(21(25)26-6)9-11-20-22(3,4)13-7-14-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3,InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-18(15-27-17(2)24)9-11-20-22(3,4)12-7-13-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3,InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3,InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h16,19-20H,2,7-15H2,1,3-6H3,InChI=1S/C23H38O4/c1-15(24)27-20-9-8-18-17-7-6-16-14-23(25-4,26-5)13-12-21(16,2)19(17)10-11-22(18,20)3/h16-20H,6-14H2,1-5H3,InChI=1S/C23H38O4/c1-18(17(25)27-5)8-6-9-20(3)19(18,2)11-12-22-10-7-16(13-21(20,22)4)23(26,14-22)15-24/h16,24,26H,6-15H2,1-5H3,InChI=1S/C23H38O4/c1-15(25)27-19-9-10-21(4)17(20(19,2)3)8-11-22-12-16(6-7-18(21)22)23(13-22,14-24)26-5/h16-19,24H,6-14H2,1-5H3,InChI=1S/C23H38O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h14,16-20,24,26H,5-13H2,1-4H3,InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)11-14-22(4)17(2)9-10-20-19(22)8-7-13-23(20,5)21(25)26-6/h8,16-17,20H,7,9-15H2,1-6H3,InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3,InChI=1S/C23H38O4/c1-15(2)21(26)27-14-16(3)8-10-18-17(20(24)25)9-11-19-22(4,5)12-7-13-23(18,19)6/h9,15-16,18-19H,7-8,10-14H2,1-6H3,(H,24,25),InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3
378.280380824,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.2743243280001,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696
CNP0085858,CNP0283288,CNP0199477,CNP0125193,CNP0259219,CNP0264393,CNP0092306,CNP0393153,CNP0188057,CNP0142758,CNP0288883,CNP0414351,CNP0391151,CNP0216730,CNP0297319,CNP0071501,CNP0001927,CNP0352733,CNP0104136,CNP0391784,CNP0299597,CNP0156102,CNP0282624,CNP0295896,CNP0122270,CNP0340669,CNP0181055,CNP0223602,CNP0201264,CNP0193360,CNP0078172,CNP0396091,CNP0117906,CNP0194235,CNP0222608,CNP0293129,CNP0197129,CNP0426234,CNP0149025,CNP0322314,CNP0332643,CNP0056159,CNP0331932,CNP0264446,CNP0173450,CNP0151222,CNP0327739,CNP0323283,CNP0386780
C20H42O4S,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C19H34N6O2,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan
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378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.2743243280001,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.277009696,378.280380824
CNP0188057,CNP0001927,CNP0181055,CNP0297319,CNP0352733,CNP0142758,CNP0288883,CNP0071501,CNP0078172,CNP0414351,CNP0282624,CNP0295896,CNP0122270,CNP0340669,CNP0216730,CNP0199477,CNP0201264,CNP0391151,CNP0283288,CNP0092306,CNP0327739,CNP0223602,CNP0193360,CNP0104136,CNP0391784,CNP0393153,CNP0323283,CNP0396091,CNP0197129,CNP0149025,CNP0222608,CNP0299597,CNP0125193,CNP0259219,CNP0264393,CNP0426234,CNP0173450,CNP0117906,CNP0386780,CNP0322314,CNP0293129,CNP0056159,CNP0156102,CNP0264446,CNP0331932,CNP0151222,CNP0194235,CNP0332643,CNP0085858
C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C19H34N6O2,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C20H42O4S
nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OCC(O)CC(=O)C=CCCCCCC=CCC=CCCCCC)C,O=C(OCC(O)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(O)CC1(OOC(C)(CCCCCCCCC=CC=CC=CCC)C1)C,O=C(OC)CC1(OOC(C)(CCCCCCC=CC=CCC=CCC)C1)C,O=C(OC(CO)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(OCC(O)CO)CCCC=CCC=CCC=CCC=CCCCCC,O=C(OC(CO)CO)CCCC=CCC=CCC=CCC=CCCCCC,OC1C=C(C(OC)OC)C(OC)CC2C3=C(CCC3(C)CCC12C)C(C)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(C)CCC3(C(=C)CCCC23)C,OC1=C(OC)C=C(OC)C(O)=C1CCCCCCCCCC=CCCCC,O=C(OCC(O)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C(OC(CO)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCC=CC=CCCC,O=C(O)CCCC=CCC1C(=C)CC(O)C1C=CC(O)C(C)(C)CCCC,O=C(OCC(O)CO)C1C(=CCC2C1(C)CCC3C(C)(C)CCCC23C)C,O=C1C=C(C(=O)C(O)=C1O)CCCCCCCCCCCCCCCCC,O=C1CCC2C(C)(C)CCCC2(C)C3(O)CCC(C)(C4OC(OC4)(C)C)C13,O=C(O)CCCC=CCC1C(=O)CC(C)C1C=CC(O)C(C)(C)CCCC,O=C(OC=1C(O)=CC(O)=CC1CCCCCCCCCCCCCCC)C,O=C(O)C1=C(O)C=C(O)C(=C1CCCCCCCCCCCCC(C)C)C,OCC1(C)CC(O)CC2(C)C3C(=CC(C)(CC3)C4OC(OC4)(C)C)CCC12,O=C(OC1C(=C)C(CCC(C)CC(=O)OC)C2(C)CCCC(C)(C)C2C1)C,O=C1C(C)C2C(C)(C)CCCC2(C)C3(OC4(COC(OCC)C4)CC3)C1C,O=C(OCC(O)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,O=C(OC(CO)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,O=C(N(CCCOC)CC1CCCN2CCCCC21)CCCN3N=NN=C3,O=C(O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)COC(=O)C(C)C,OC1C2=CC(C)(CCC2C3(C)CCC(O)C(C)(C)C3C1)C4OC(OC4)(C)C,O=C(OCCC)C1C(=CCC2C1(C)CCC3C(C)(C)C(O)C(O)CC23C)C,O=C(OCC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC)C,O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC3COC(OC)C3)C,O=C(OCC=C(C)CCC1OC1(C)CCC=C(C)C(O)CC(=C)C(C)C)C,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCC,O=C1C(O)=C(C(=O)C(OC)=C1C)CCCCCCCCCCCCCCC,O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCCCCCCCC,O=C(OC)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C(CCC34O)C(O)C)C1)C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCCCC,O1CCC2(OC3(CC2)C(C)CCC4C5(C)COC(OC5CCC43C)(C)C)C1,O=C(OCC1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CC(=O)OC)C,O=C(OC1C=C(C)C2(C)CCC(C)C(C)(CCC(C)CC(=O)OC)C2C1)C,O=C(OC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C)C,O=C(O)CC(O)(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,O=C(OC1CCC2(C)C(CCC34CC(CCC23)C(OC)(CO)C4)C1(C)C)C,O=C(OC)C1(C)CCCC2(C)C1(C)CCC34CCC(CC32C)C(O)(CO)C4,O=C(OCCC(C)CCC1(C2=CCCC(C(=O)OC)(C)C2CCC1C)C)C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(OCC)CCCCCCCCC,O=C(OCCC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C)C,O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624,1624
1.0,0.005669847779018664,0.005347932925590322,0.005361966240568178,0.005631732225253433,0.005471942981904688,0.005469715324988521,0.005332166429987512,0.0052464354425935285,0.005065413942884641,0.005357291692728834,0.0053471343585024585,0.005112896427603444,0.005154751260122352,0.005241303686724476,0.00507305482736777,0.004981559726895146,0.005082532676651515,0.004757311618477414,0.0047027454699943416,0.00497764707179962,0.005141190894997953,0.004827968386667832,0.004969208899343359,0.004959376591277317,0.0046280367813555864,0.005166191335835314,0.004858896820111475,0.0050295575689339855,0.004896110025034896,0.004715083226106841,0.004648015497955556,0.0045921345134246885,0.0045921345134246885,0.004613273949520765,0.004845716374103894,0.004633721632001403,0.004309141005020318,0.004349851530306547,0.0046311189843426,0.004576166955021581,0.004510824363393662,0.004450274995404979,0.004454384671991112,0.00448440293707935,0.004579556368427634,0.004154884720717157,0.004515195666215799,0.012454703904229918
1.0,1.0,0.9928954581860332,0.9823919554274504,0.94918023578444,0.9385206873962642,0.9087796060053224,0.8077527354982778,0.674441264954986
InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15),InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16),InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3,InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3
224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788
CNP0168796,CNP0305836,CNP0351682,CNP0429564,CNP0345092,CNP0260790,CNP0272986,CNP0339961,CNP0005425
C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C(=NC=C(N1O)C(C)CC)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)CC(C)C,O=C1NC(=CN=C1CC(C)C)CC(O)(C)C,O=C1NC(=CN=C1C(O)C(C)C)CC(C)C,O=C(OCCN1C=CN(C1)CCCC)C=C,O=C1NC(C(=O)N2CCCCC12)C(C)CC,O=C1NC(C(=O)N2CCCC12)CCC(C)C,O=N1=C(O)C(=NC=C1CC(C)C)CC(C)C,N=1OC(=CC1CC2CC(N)C2(C)C)COC
545,545,545,545,545,545,545,545,545
1.0,0.009663349283707023,0.01003438917243908,0.013665408850340092,0.006540094073563406,0.006585546298927889,0.006489622135158744,0.006748079405843571,0.005655519835713782
1.0,0.9992108212425254,0.9377327158413142,0.9302947822625928,0.921406417871231,0.8825965638432909,0.8724518325198027,0.8533103552067198,0.8290193671838593,0.7852770714594884,0.7598904839754534,0.7595761035333276,0.7469044092395447,0.7287414097390806,0.7196302840431071,0.7154551593853421,0.7049531795030619,0.6717602124199754,0.6304706900918107,0.629424501335489,0.6117096545093222,0.6022214233483671,0.5937532295032777,0.5934011373321089,0.5875829154909542,0.5871793905904588,0.5761887427805429,0.5690635349749492,0.5625078706062251,0.5621297536532274,0.546495118713101,0.5361283778537778,0.5283940744835198,0.526069441076443,0.5223428985878045,0.5051640801814394,0.3220006841613291,0.3086806820399719,0.305161391282728,0.3005216517438211,0.2838957500890439,0.2756420397167213,0.2074634304018417,0.1380395593425964
InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3,InChI=1S/C20H18/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2
258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.140850576
CNP0369579,CNP0346886,CNP0369291,CNP0209042,CNP0353002,CNP0367538,CNP0194016,CNP0123952,CNP0233271,CNP0361761,CNP0304426,CNP0017766,CNP0394100,CNP0177330,CNP0110286,CNP0340520,CNP0013179,CNP0124157,CNP0119184,CNP0395229,CNP0073581,CNP0009832,CNP0104021,CNP0121139,CNP0247430,CNP0373609,CNP0340719,CNP0142164,CNP0010839,CNP0325461,CNP0396477,CNP0367426,CNP0370923,CNP0394413,CNP0196921,CNP0218316,CNP0067289,CNP0385842,CNP0405326,CNP0251398,CNP0331570,CNP0157706,CNP0052086,CNP0049190
C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C20H18
Carboxylic acids and derivatives,nan,Lupin alkaloids,nan,nan,Lupin alkaloids,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan
O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C,C=1C=CC(=CC1)CC(C=2C=CC=CC2)C=3C=CC=CC3
615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615
1.0,0.011587068806388082,0.01127777945569163,0.013863783759918447,0.011512081388924804,0.010913747650468097,0.010711778512804549,0.010587466958839298,0.010540731867757717,0.010374172416457701,0.010179923662280408,0.010186110331698146,0.010223795685130157,0.009983499523222996,0.010202242286410057,0.010029415580619228,0.009793701350342673,0.009711264983945905,0.009379208278216651,0.009550321946190375,0.009339260130618749,0.009353342580233534,0.009013132803251125,0.009206245174614852,0.009226742722932871,0.009499296938376835,0.009418755103321078,0.00899188290058938,0.009079563200046574,0.009130320081495485,0.008951433224890771,0.009222469315407171,0.008920980555032692,0.008803224066360905,0.008748612945197824,0.008781535691964833,0.007475274123811566,0.007629148185670346,0.00765432361908955,0.007588857751807289,0.007520549949828998,0.007447796082461259,0.006870262413019798,0.0064776820939104664
1.0,0.9671951185127684,0.9451280262549724,0.9206012832904854,0.8501470162662516,0.8498189561412723,0.8272420477716959,0.8194073850888489,0.7996350247280151,0.7964925702143472,0.7850300133303936,0.7842883322483387,0.7657016875908871,0.7639902444981469,0.7626107881809434,0.7624615037177286,0.7566506381295872,0.7532251995098802,0.7528938653390526,0.7480520775610326,0.7412660787279369,0.7220198914456305,0.6991996382430808,0.6967107061283707,0.686850019363289,0.686850019363289,0.6627517680233993,0.6529813445421303,0.6344498812387145,0.6154072058361518,0.5703915224749374,0.5342106791249739,0.4582877533767772,0.4381161950441904,0.4094029754614224,0.329686918714064
InChI=1S/C14H16N2O2/c1-3-11-14(18)16(2)12(13(17)15-11)9-10-7-5-4-6-8-10/h3-8,12H,9H2,1-2H3,(H,15,17),InChI=1S/C14H16N2O2/c1-9(2)13-14(18)16-11(8-15-13)7-10-3-5-12(17)6-4-10/h3-6,8-9,17H,7H2,1-2H3,(H,16,18),InChI=1S/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2,InChI=1S/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2,InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17),InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3,InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,12-13,18H,6-8H2,1H3,InChI=1S/C14H16N2O2/c1-4-11-8(2)15-13-6-5-10(16-9(3)17)7-12(13)14(11)18/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17),InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18),InChI=1S/C14H16N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-6,12,15-16H,2,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-18-9-14(17)16-7-6-13-11(8-16)10-4-2-3-5-12(10)15-13/h2-5,15H,6-9H2,1H3,InChI=1S/C14H16N2O2/c1-2-18-14(17)16-8-7-13-11(9-16)10-5-3-4-6-12(10)15-13/h3-6,15H,2,7-9H2,1H3,InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O2/c1-4-13(17)15-11-7-12-10(5-9(11)3)8(2)6-14(18)16-12/h5-7H,4H2,1-3H3,(H,15,17)(H,16,18),InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,13-14,18H,6-8H2,1H3,InChI=1S/C14H16N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-6,13,15H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3,InChI=1S/C14H16N2O2/c17-11-6-9(14(18)16-8-11)5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,9,11,15,17H,5-6,8H2,(H,16,18),InChI=1S/C14H16N2O2/c1-14(13(17)18-2)12-10(7-8-15-14)9-5-3-4-6-11(9)16-12/h3-6,15-16H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18),InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,InChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-18-10-6-7-12-11(9-10)14(17)16-8-4-2-3-5-13(16)15-12/h6-7,9H,2-5,8H2,1H3,InChI=1S/C14H16N2O2/c1-2-8-18-10-5-6-12-11(9-10)14(17)16-7-3-4-13(16)15-12/h5-6,9H,2-4,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-9(2)18-10-5-6-12-11(8-10)14(17)16-7-3-4-13(16)15-12/h5-6,8-9H,3-4,7H2,1-2H3,InChI=1S/C14H16N2O2/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16/h3-5,8,15H,1-2,6-7,9H2,(H,17,18),InChI=1S/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3,InChI=1S/C14H16N2O2/c1-10(17)16(11(2)18)8-7-12-9-15-14-6-4-3-5-13(12)14/h3-6,9,15H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-9-3-4-13-12(7-9)15-14(18-13)11-5-6-16(8-11)10(2)17/h3-4,7,11H,5-6,8H2,1-2H3,InChI=1S/C14H16N2O2/c1-9(17)16-6-5-14-12(8-16)11-7-10(18-2)3-4-13(11)15-14/h3-4,7,15H,5-6,8H2,1-2H3,InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4-10H,1-3H3,InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3,InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3,InChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3,InChI=1S/C14H16N2O2/c1-11(15-17)3-5-13-7-9-14(10-8-13)6-4-12(2)16-18/h3-10,17-18H,1-2H3
244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.12454888,244.121177752
CNP0080870,CNP0315518,CNP0369825,CNP0348280,CNP0184686,CNP0067280,CNP0231441,CNP0332623,CNP0378936,CNP0109819,CNP0124964,CNP0366142,CNP0349907,CNP0369566,CNP0054836,CNP0204222,CNP0151285,CNP0403082,CNP0353231,CNP0341153,CNP0364698,CNP0063831,CNP0320444,CNP0394689,CNP0108818,CNP0166361,CNP0397473,CNP0189944,CNP0369161,CNP0014162,CNP0395528,CNP0280975,CNP0043147,CNP0349325,CNP0076178,CNP0054448
C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C11H20N2O2S,C14H16N2O2
nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxanes,nan,nan
O=C1C(=CC)NC(=O)C(N1C)CC=2C=CC=CC2,O=C1NC(=CN=C1C(C)C)CC2=CC=C(O)C=C2,O=C1N2CCCC2C(=O)N(CC=3C=CC=CC3)C1,O=C(C=C)N1CC2C3=CC=CC(=O)N3CC(C1)C2,O=C1NC(C(=O)N2CCCC12)CC=3C=CC=CC3,N#CC(=CC1=CC=C(C=C1)N(C)C)C(=O)OCC,O=C(C)CC1C=2C=CC=CC2N=C3N1CCC3O,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CC)C)C,O=C1C2=CC(N)=CC=C2NC(=C1CCC(=O)C)C,O=C(OCC)C1NCC=2NC=3C=CC=CC3C2C1,O=C(N1CC=2C=3C=CC=CC3NC2CC1)COC,O=C(OCC)N1CC=2C=3C=CC=CC3NC2CC1,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CC,O=C1C=C(C=2C=C(C(=CC2N1)NC(=O)CC)C)C,O=C(OCC)C1=NN(C(=C1)C)CC=2C=CC=CC2,O=C(C)CC1=C2C=CC=CC2=NC3N1CCC3O,O=C(OC)C1N(C)CC=2NC=3C=CC=CC3C2C1,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C1NCC(O)CC1CC2=CNC=3C=CC=CC32,O=C(OC)C1(NCCC=2C=3C=CC=CC3NC21)C,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C,O=C1C=2C=CC=CC2NC(O)C3N1CC(=CC)C3,O=C1C=2C=C(OC)C=CC2N=C3N1CCCCC3,O=C1C=2C=C(OCCC)C=CC2N=C3N1CCC3,O=C1C=2C=C(OC(C)C)C=CC2N=C3N1CCC3,O=C(O)C=1C=CC=C2NC=C(C21)CN3CCCC3,O=C1C=2C=CC=C(OC)C2N=C3N1CCCCC3,O=C(N(C(=O)C)CCC1=CNC=2C=CC=CC21)C,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C,O=C(OC(C)(C)C)N1C=CC=C1C=2C=NC=CC2,O(C=1C=C(C=CC1N)C2=CC=C(N)C(OC)=C2)C,N=1C=CN(C1CC2OC=3C=CC=CC3OC2)CC,O=S(=O)(NCC1N2CCC(C1)C(C=C)C2)C,ON=C(C=CC1=CC=C(C=C1)C=CC(=NO)C)C
571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571
1.0,0.006083934872982894,0.005340566742596445,0.0043132087528814445,0.004145693693615762,0.0039409317260754965,0.003954729541263398,0.003978225543321563,0.003940458616486306,0.004069416287964226,0.003984992075077437,0.003964887709745447,0.004055149492984586,0.003777832255874791,0.003744014746111254,0.003744790221680224,0.003982866980766897,0.0040146931238615536,0.0038019243081788777,0.0038869764550170426,0.003988567232092488,0.0036783192359358913,0.0037653327515241998,0.003676500218434292,0.003684862980284132,0.0036839031837773138,0.003598736193469592,0.0035670312173868898,0.0036428187729662313,0.0034931571730162925,0.00351393119637844,0.0032174248928591607,0.003048515135918091,0.0030468852800679103,0.002956361666108859,0.0027814721127029296
1.0,0.9983729390927232,0.9634894219854098,0.9633604233180698,0.9567501223534388,0.9233930084073916,0.9104072368390158,0.8812990821932943,0.8799374599064461,0.8714336691859004,0.8594233721641585,0.857040977472282,0.8203745728403193,0.814153185755295,0.8051315308987316,0.7949472274936266,0.7805218627559956,0.7773583733702037,0.772926842939435,0.7724788677821898,0.769860081122941,0.7590154563864362,0.758561787032517,0.725465808178427,0.7139711428397739,0.7124044111379024,0.7022003014654791,0.7007272039163881,0.6878484857218811,0.6748879828680495,0.6629755402032037,0.6602211612773089,0.6468158546947698,0.6259761612375666,0.6083647518687534,0.6015999209013063,0.5299261017783808,0.5139016773824623,0.4610065281100954,0.4027437054841115,0.3841216934901018,0.3740535102850953,0.3481267644536771
InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3
258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816
CNP0209042,CNP0369579,CNP0346886,CNP0194016,CNP0353002,CNP0233271,CNP0367538,CNP0017766,CNP0369291,CNP0361761,CNP0123952,CNP0304426,CNP0367426,CNP0119184,CNP0373609,CNP0124157,CNP0010839,CNP0073581,CNP0009832,CNP0110286,CNP0177330,CNP0121139,CNP0340719,CNP0340520,CNP0394100,CNP0104021,CNP0325461,CNP0247430,CNP0395229,CNP0142164,CNP0013179,CNP0370923,CNP0196921,CNP0218316,CNP0394413,CNP0396477,CNP0331570,CNP0157706,CNP0067289,CNP0405326,CNP0385842,CNP0251398,CNP0052086
C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2
nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Lupin alkaloids,nan,Lupin alkaloids,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C
632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632
1.0,0.022548791040225613,0.018260273103462857,0.015889309096943,0.016693572820546686,0.015569044882238984,0.015587727192641763,0.015602520975687829,0.015471641314050969,0.015194230125667722,0.014911412334472327,0.015253882394986838,0.01527218433675192,0.014790276958395385,0.015123870563072144,0.014760635137218907,0.014571586362350945,0.01443059144622998,0.014554703508318561,0.014868188523989053,0.014243415188400967,0.014425846273443293,0.014719081285612749,0.01429091814040765,0.01391866201440892,0.013647891873573343,0.01398839082774145,0.013873514122635516,0.013955972414779376,0.013504640134513694,0.013632855305940179,0.013618562429416971,0.013338763328717931,0.013357552850624753,0.01299710244491705,0.012955187954243868,0.012598731230567341,0.012349333593479464,0.011627379577655693,0.011558412086662579,0.011360024363888478,0.01131420001928953,0.010753468003441433
1.0,0.8984860079892275,0.8764416828207424,0.869507392131736,0.8487311642022056,0.822784542355633,0.7812154943603056,0.7743522913260206,0.7740789467500889,0.7659471082728251,0.7659471082728251,0.7643881577871109,0.7586198457268455,0.7372810672460595,0.719186231285416,0.719186231285416,0.7047194700379401,0.7008967761165642,0.6987399361885115,0.6966758414555164,0.6953274769726653,0.6882559453466022,0.6773752794146135,0.6663856416962025,0.6517775829467378,0.6450372795522014,0.6255808217791233,0.6191970143916145,0.6007720841791835,0.5908258525415188,0.5849757946352939,0.570873937682405,0.5695189968729578,0.5153594139852532,0.5018290743914731,0.4719964680407286,0.3868782892268445,0.1978533647773863,0.1352746656764606,0.1062295366569205,0.0898806502191819
InChI=1S/C16H20N2O2/c19-16-18-14(11-20-16)7-8-17(9-12-5-6-12)10-13-3-1-2-4-15(13)18/h1-4,12,14H,5-11H2,InChI=1S/C16H20N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,17,19),InChI=1S/C16H20N2O2/c1-11(2)8-9-17-16(20)13-10-15(19)18(3)14-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3,(H,17,20),InChI=1S/C16H20N2O2/c1-11(2)8-9-17-15(19)14-10-18(3)16(20)13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3,(H,17,19),InChI=1S/C16H20N2O2/c19-16-11-20-15-10-17(12-7-4-8-12)9-14(15)18(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,InChI=1S/C16H20N2O2/c1-3-5-11-8-12-9-17-15-13(16(19)18(12)10-11)6-4-7-14(15)20-2/h4-7,12,17H,3,8-10H2,1-2H3,InChI=1S/C16H20N2O2/c1-17-10-12-8-14(17)16(19)18(9-11-6-7-11)13-4-2-3-5-15(13)20-12/h2-5,11-12,14H,6-10H2,1H3,InChI=1S/C16H20N2O2/c1-17-13-9-18(8-11-6-7-11)10-15(13)20-14-5-3-2-4-12(14)16(17)19/h2-5,11,13,15H,6-10H2,1H3,InChI=1S/C16H20N2O2/c1-17-13-9-18(11-5-4-6-11)10-15(13)20-14-8-3-2-7-12(14)16(17)19/h2-3,7-8,11,13,15H,4-6,9-10H2,1H3,InChI=1S/C16H20N2O2/c1-17-13-7-2-3-8-15(13)20-12-9-14(16(17)19)18(10-12)11-5-4-6-11/h2-3,7-8,11-12,14H,4-6,9-10H2,1H3,InChI=1S/C16H20N2O2/c1-17-13-4-2-3-5-15(13)20-12-8-14(16(17)19)18(10-12)9-11-6-7-11/h2-5,11-12,14H,6-10H2,1H3,InChI=1S/C16H20N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8,13-14,17-18H,2-3,7,9H2,1H3,(H,19,20),InChI=1S/C16H20N2O2/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19/h3-6,13,19H,7-10H2,1-2H3,InChI=1S/C16H20N2O2/c1-9(2)14-15-11(8-13(18-14)16(19)20-3)10-6-4-5-7-12(10)17-15/h4-7,9,13-14,17-18H,8H2,1-3H3,InChI=1S/C16H20N2O2/c1-2-3-4-10-20-12-7-8-14-13(11-12)16(19)18-9-5-6-15(18)17-14/h7-8,11H,2-6,9-10H2,1H3,InChI=1S/C16H20N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-6,10-11H,3-4,7-9H2,1-2H3,InChI=1S/C16H20N2O2/c1-19-15-11-18(6-7-20-12-15)10-13-8-14-4-2-3-5-16(14)17-9-13/h2-5,8-9,15H,6-7,10-12H2,1H3,InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3,InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3,InChI=1S/C16H20N2O2/c1-14(19)20-12-5-4-11-18-10-3-2-8-16(18)15-7-6-9-17-13-15/h6-7,9,13,16H,2-3,8,10-12H2,1H3,InChI=1S/C16H20N2O2/c1-4-16(2,3)18-14(15(19)20)9-11-10-17-13-8-6-5-7-12(11)13/h4-8,10,14,17-18H,1,9H2,2-3H3,(H,19,20),InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20),InChI=1S/C16H20N2O2/c1-10(2)16(19)18-7-6-15-13(9-18)12-8-11(20-3)4-5-14(12)17-15/h4-5,8,10,17H,6-7,9H2,1-3H3,InChI=1S/C16H20N2O2/c1-4-16(2,3)18-10-11(9-13(17)15(19)20)12-7-5-6-8-14(12)18/h4-8,10,13H,1,9,17H2,2-3H3,(H,19,20),InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20),InChI=1S/C16H20N2O2/c1-10(2)7-13-15(19)18-14(16(20)17-13)9-12-6-4-5-11(3)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,20)(H,18,19),InChI=1S/C16H20N2O2/c19-16-14-9-12(10-18(14)11-5-1-2-6-11)20-15-8-4-3-7-13(15)17-16/h3-4,7-8,11-12,14H,1-2,5-6,9-10H2,(H,17,19),InChI=1S/C16H20N2O2/c1-10(2)8-19-15-13(7-17)12-6-16(4,5)20-9-14(12)11(3)18-15/h1,6,8-9H2,2-5H3,InChI=1S/C16H20N2O2/c1-3-12-11-6-10(9-19)8-16(12,17-2)13-4-5-15(20)18-14(13)7-11/h3-6,11-12,17,19H,1,7-9H2,2H3,(H,18,20),InChI=1S/C16H20N2O2/c1-9-6-10-7-12-11(2-3-14(20)18-12)16(8-9)15(10)13(19)4-5-17-16/h2-3,6,10,13,15,17,19H,4-5,7-8H2,1H3,(H,18,20),InChI=1S/C16H20N2O2/c1-2-4-15-14(3-1)17-16(20-15)12-5-8-18(11-12)13-6-9-19-10-7-13/h1-4,12-13H,5-11H2,InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2,InChI=1S/C16H20N2O2/c1-9(19)13-11-5-3-7-17-15(11)14(10(2)20)16-12(13)6-4-8-18-16/h17-18H,3-8H2,1-2H3,InChI=1S/C16H20N2O2/c1-18-8-10(9-19)6-16(20)12-3-2-4-13-15(12)11(7-17-13)5-14(16)18/h2-4,7,10,14,17,19-20H,5-6,8-9H2,1H3,InChI=1S/C16H20N2O2/c1-14-10-20-16(8-11(14)5-6-15(14,16)2)13(19)18-12-4-3-7-17-9-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,18,19),InChI=1S/C16H20N2O2/c19-13-2-1-3-17-14(13)18-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12,19H,4-9H2,(H,17,18,20),InChI=1S/C13H24N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h4,11-14H,2-3,5-10H2,1H3,InChI=1S/C21H20/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7,17,19H,9-15H2,InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17),InChI=1S/C21H20/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15,21H,16-17H2,InChI=1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3
272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15430772,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.155849008,272.15650064,272.149792512,272.15650064,272.15650064
CNP0007222,CNP0351805,CNP0399806,CNP0378428,CNP0004012,CNP0351574,CNP0015013,CNP0016761,CNP0198842,CNP0014359,CNP0177443,CNP0179403,CNP0169814,CNP0373681,CNP0313711,CNP0394202,CNP0005338,CNP0257461,CNP0009812,CNP0383071,CNP0428610,CNP0131192,CNP0282919,CNP0316982,CNP0348960,CNP0369319,CNP0112824,CNP0394473,CNP0366027,CNP0123223,CNP0010665,CNP0302499,CNP0061163,CNP0305889,CNP0372489,CNP0065376,CNP0060236,CNP0302134,CNP0074910,CNP0056910,CNP0059034
C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C15H25ClO2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C13H24N2O2S,C21H20,C12H16N8,C21H20,C21H20
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Diazanaphthalenes,Quinolines and derivatives,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan
O=C1OCC2N1C=3C=CC=CC3CN(CC2)CC4CC4,O=C1C(=CC=2C=CC=CC2)NC(=O)C(N1C)CC(C)C,O=C1C=C(C(=O)NCCC(C)C)C=2C=CC=CC2N1C,O=C(NCCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,O=C1N(C=2C=CC=CC2)C3CN(CC3OC1)C4CCC4,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CCC)C3,O=C1N(C=2C=CC=CC2OC3CN(C)C1C3)CC4CC4,O=C1C=2C=CC=CC2OC3CN(CC4CC4)CC3N1C,O=C1C=2C=CC=CC2OC3CN(CC3N1C)C4CCC4,O=C1N(C=2C=CC=CC2OC3CN(C1C3)C4CCC4)C,O=C1N(C=2C=CC=CC2OC3CN(CC4CC4)C1C3)C,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CCCC,O=C1C2(C)CN3CC1(C)CN(C2)C3C=4C=CC=CC4O,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,O=C1C=2C=C(OCCCCC)C=CC2N=C3N1CCC3,O=C1C=2C=C(OCCC(C)C)C=CC2N=C3N1CCC3,N=1C=C(C=C2C=CC=CC12)CN3CCOCC(OC)C3,ClC1CC23OC3(CC(C)(C)CC2C(C)C)C1(O)C,N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCC,O=C(OCC#CCN1CCCCC1C=2C=NC=CC2)C,O=C(O)C(NC(C=C)(C)C)CC1=CNC=2C=CC=CC21,O=C(O)C(N)CC1=CNC2=CC=CC(=C21)CC=C(C)C,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C(C)C,O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C(C=C)(C)C,O=C(NCCC1=CNC=2C=CC=CC21)C(=O)C(C)CC,O=C1NC(C(=O)NC1=CC2=CC=CC(=C2)C)CC(C)C,O=C1NC=2C=CC=CC2OC3CN(C1C3)C4CCCC4,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC(=C)C,O=C1C=CC2=C(N1)CC3C=C(CO)CC2(NC)C3C=C,O=C1C=CC2=C(N1)CC3C=C(C)CC42NCCC(O)C34,N=1C=2C=CC=CC2OC1C3CN(CC3)C4CCOCC4,O=C(OCCN1CCCCC1)C2=CNC=3C=CC=CC32,O=C(C=1C=2NCCCC2C(C(=O)C)=C3C1NCCC3)C,OCC1CN(C)C2CC3=CNC4=CC=CC(=C43)C2(O)C1,O=C(NC=1C=NC=CC1)C23OCC4(C)C(CCC24C)C3,O=C(NC1=NC=CC=C1O)C23CC4CC(CC(C4)C2)C3,O=S(=O)(NCC1N2CCC(C1)C(C=C)C2)CCC,C#CC#CCCCC#CC#CC=CCCCCC=CC#C,N=1C(=NC2=C(N=C(N3N=CC=N3)N2C)C1N)CCCC,C=1C=CC(=CC1)CC(C=2C=CC=CC2)CC=3C=CC=CC3,C=1C=CC(=CC1)C(C=2C=CC=CC2)C(C=3C=CC=CC3)C
696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696,696
1.0,0.012398154562528001,0.012282088564831276,0.012282717161797446,0.012030593681333177,0.01206461596320104,0.0116263867310431,0.011649647885207184,0.011647661842658466,0.011530765927030192,0.011532023878992811,0.012011527816106399,0.011899702660989447,0.011845407723077303,0.011603538112751926,0.011592284729335118,0.0112295536704798,0.01089862654618657,0.01095146014073237,0.011125564406716209,0.011325790802606494,0.011149382572254042,0.011243066832363851,0.011083300824776354,0.011615239784320995,0.010735222435734404,0.010615126127039489,0.01072201043974263,0.010757268432565704,0.010606694108533562,0.010310445414843213,0.010243273409518602,0.01016895684985673,0.01006703101428108,0.009637472939991159,0.009446761597514404,0.00889685638174987,0.007570288016686975,0.007421587176919755,0.007136880138402704,0.007065646779019688
1.0,0.9881779830100536,0.98378601326123,0.9709326157269076,0.9442278105374348,0.9272742948173192,0.9005954644572515,0.855467338642391,0.8462640343968878,0.8189526792135354,0.8073541433109664,0.7485963957315003,0.7468919165311492,0.7300960146417194,0.7230989781291979,0.7202423446950685,0.7094939210389737,0.69926679818071,0.6848325408759347,0.6650301033949085,0.6543353284436684,0.6488602903672099,0.6056214943905877,0.5885493170381101,0.5796827917061106,0.4943926595458563,0.4820368283548734,0.4803120510612731,0.4800497906915733,0.4615734109460372,0.4524274950251326,0.4483977157416954,0.392541327205481,0.3793396881249714,0.3793396881249714,0.3793396881249714,0.3613328126734242,0.3471405266316354,0.3471405266316354,0.2878982250449008
InChI=1S/C15H15NO3/c1-10-8-12(17)15(2,19)14(18)13(10)16-9-11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3,InChI=1S/C15H15NO3/c17-14-7-13(19-10-15(14)18)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10,18H,5-6,8-9H2,InChI=1S/C10H15N3O5/c11-8-1-2-13(10(16)12-8)9-3-6(15)7(18-9)4-17-5-14/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16),InChI=1S/C10H15N3O5/c11-7(10(16)17)1-2-8(14)12-4-6-13-5-3-9(15)18-13/h3,5,7H,1-2,4,6,11H2,(H,12,14)(H,16,17),InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18),InChI=1S/C10H15N3O5/c11-4-5-12-7(1-2-8(14)15)10(17)13-6-3-9(16)18-13/h3,6-7,12H,1-2,4-5,11H2,(H,14,15),InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3,InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-9(8)5-6-10(19-4)11(12)13(17)14(16)18/h5-7H,1-4H3,InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17),InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-10(8)5-9(19-4)6-11(12)13(17)14(16)18/h5-7H,1-4H3,InChI=1S/C15H15NO3/c1-8-13(19-3)12(17)11-9-6-4-5-7-10(9)16-14(11)15(8,2)18/h4-7,16,18H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)13-12(14(18)19-15)10(8-11(17)16-13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)8-7-11-13(19-15)10-5-3-4-6-12(10)16(9-17)14(11)18/h3-8,17H,9H2,1-2H3,InChI=1S/C15H15NO3/c1-8-7-16-15(14-12(8)2-3-13(14)19)9-4-10(17)6-11(18)5-9/h4-7,13,17-19H,2-3H2,1H3,InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3,InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4H2,(H2,11,12,17),InChI=1S/C15H15NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-4,7-9,17H,10H2,1-2H3,(H,16,19),InChI=1S/C15H15NO3/c1-2-10-7-12(15(19)9-13(10)17)14(18)8-11-5-3-4-6-16-11/h3-7,9,17,19H,2,8H2,1H3,InChI=1S/C15H15NO3/c17-15(13-6-3-8-18-13)16-10-14-12-5-2-1-4-11(12)7-9-19-14/h1-6,8,14H,7,9-10H2,(H,16,17),InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16),InChI=1S/C15H15NO3/c1-8(9-5-3-2-4-6-9)15(17)18-11-7-10-13-14(19-13)12(11)16-10/h2-6,10-14,16H,1,7H2,InChI=1S/C15H15NO3/c1-7-10-6-15(3)8(2)13(18)12(17)5-9(15)4-11(10)16-14(7)19/h4-5,18H,6H2,1-3H3,(H,16,19),InChI=1S/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18),InChI=1S/C15H15NO3/c17-12-7-5-11(6-8-12)9-10-16-15(19)13-3-1-2-4-14(13)18/h1-8,17-18H,9-10H2,(H,16,19),InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2,InChI=1S/C15H15NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-8,17H,1-3H3,InChI=1S/C15H15NO3/c1-8-7-16-15(10-3-5-13(19)14(8)10)11-6-9(17)2-4-12(11)18/h2,4,6-7,13,17-19H,3,5H2,1H3,InChI=1S/C15H15NO3/c1-8(2)15(18)14(17)11-5-4-10-6-9(3)16-7-12(10)13(11)19-15/h4-8,18H,1-3H3,InChI=1S/C15H15NO3/c1-15-11-8-7-10(19-11)12(15)13(17)16(14(15)18)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3,InChI=1S/C15H15NO3/c1-9(2)13(17)8-11-14(19-3)10-6-4-5-7-12(10)16-15(11)18/h4-7H,1,8H2,2-3H3,(H,16,18),InChI=1S/C15H15NO3/c1-8-4-10-9-6-13(18-2)14(19-3)7-11(9)16-15(10)12(17)5-8/h4-7,16-17H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(17)12(9)16(3)14(10)18/h4-8,17H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(18-3)12(9)16-14(10)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)8-7-9-13(19-15)12-10(16-14(9)17)5-4-6-11(12)18-3/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-6(2)8-5-10(17)12-11-9(8)4-7(3)14(18)13(11)16-15(12)19/h4-6,17-18H,1-3H3,(H,16,19),InChI=1S/C15H15NO3/c1-18-13-7-6-11(9-14(13)19-2)15(17)10-4-3-5-12(16)8-10/h3-9H,16H2,1-2H3,InChI=1S/C15H15NO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,16H2,1-2H3,InChI=1S/C15H15NO3/c17-15(18-11-13-7-3-1-4-8-13)16-19-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)
257.10519334,257.10519334,257.10117058000003,257.10117058000003,257.10117058000003,257.10117058000003,257.10117058000003,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334
CNP0268009,CNP0130370,CNP0271373,CNP0106116,CNP0311998,CNP0276962,CNP0163074,CNP0210593,CNP0135718,CNP0319701,CNP0292772,CNP0112236,CNP0205652,CNP0166705,CNP0155730,CNP0200401,CNP0353685,CNP0143873,CNP0363235,CNP0315498,CNP0344631,CNP0354094,CNP0396879,CNP0125065,CNP0310097,CNP0373892,CNP0355525,CNP0285810,CNP0189442,CNP0149767,CNP0259678,CNP0127957,CNP0347239,CNP0146732,CNP0163576,CNP0185612,CNP0230142,CNP0236020,CNP0398046,CNP0396591
C15H15NO3,C15H15NO3,C10H15N3O5,C10H15N3O5,C10H15N3O5,C10H15N3O5,C10H15N3O5,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3
nan,Tetrahydroisoquinolines,Diazines,nan,nan,nan,nan,Quinolines and derivatives,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,Pyridines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives
O=C1C=C(C(=NCC=2C=CC=CC2)C(=O)C1(O)C)C,O=C1C=C(OC=C1O)CN2CC=3C=CC=CC3CC2,O=C1N=C(N)C=CN1C2OC(COCO)C(O)C2,O=C1ON(C=C1)CCNC(=O)CCC(N)C(=O)O,O=C(N)CCC(NC(=O)C1NC(=O)CC1)C(=O)O,O=C1ON(C=C1)C(=O)C(NCCN)CCC(=O)O,O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O,O=C1C(=O)N2C3=C(C=CC(OC)=C13)C(=CC2(C)C)C,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2O)C,O=C1C(=O)N2C=3C1=CC(OC)=CC3C(=CC2(C)C)C,O=C1C(OC)=C(C)C(O)(C=2NC=3C=CC=CC3C12)C,O=C1OC(C=2NC(=O)CC(C=3C=CC=CC3)C12)(C)C,O=C1C=2C=CC(OC2C=3C=CC=CC3N1CO)(C)C,OC=1C=C(O)C=C(C1)C2=NC=C(C3=C2C(O)CC3)C,OCC=1C=C2OCOC2=CC1C=3C=CC=CC3NC,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2)CO,O=C1NCC(=O)C1=C(O)C=CC(=CC#CC=CC)C,O=C(C=1C=C(C(O)=CC1O)CC)CC2=NC=CC=C2,O=C(NCC1OCCC=2C=CC=CC21)C=3OC=CC3,O=C1N=C(N)C=CN1C2OC(CO)C(O)C2OC,O=C(OC1CC2NC1C3OC32)C(=C)C=4C=CC=CC4,O=C1C=C2C=C3NC(=O)C(=C3CC2(C(=C1O)C)C)C,O=C(O)CC(N)C=1C=CC=C(OC=2C=CC=CC2)C1,O=C(NCCC1=CC=C(O)C=C1)C=2C=CC=CC2O,O=C(C=CC1=CC=C2OCOC2=C1)N3C=CCCC3,OC(C=1OC2=NC=3C=CC=CC3C(OC)=C2C1)(C)C,OC=1C=CC(O)=C(C1)C2=NC=C(C3=C2CCC3O)C,O=C1C2=CC=C3C=C(N=CC3=C2OC1(O)C(C)C)C,O=C1N(C=2C=CC=CC2)C(=O)C3(C)C4OC(CC4)C13,O=C1NC=2C=CC=CC2C(OC)=C1CC(=O)C(=C)C,OC=1C=C(C=C2C=3C=C(OC)C(OC)=CC3NC12)C,O=C1C=2C=CC(OC2C=3C=CC=C(O)C3N1C)(C)C,O=C1NC=2C(OC)=CC=CC2C=3OC(C=CC13)(C)C,OC1=NC=2C=C(OC)C=CC2C=3OC(C=CC13)(C)C,O=C1NC=2C=CC=C(OC)C2C=3OC(C=CC13)(C)C,O=C1NC=2C=CC(OC)=CC2C=3OC(C=CC13)(C)C,O=C1NC2=C(O)C(=CC3=C2C1=C(O)C=C3C(C)C)C,O=C(C=1C=CC=C(N)C1)C2=CC=C(OC)C(OC)=C2,O=C(C1=CC=C(N)C=C1)C2=CC=C(OC)C(OC)=C2,O=C(OCC=1C=CC=CC1)NOCC=2C=CC=CC2
630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630
1.0,0.0018235008682752098,0.001805836888908294,0.0017922901719057938,0.0017583991020436102,0.0017531263470743582,0.0017306318085409964,0.0016957361339570909,0.0016791917450874208,0.0016601517284059828,0.0016637414185727496,0.0015923935841969902,0.0016072838151071694,0.001592085816737582,0.0015684740915234774,0.0015606054781299177,0.0015389314492711274,0.0015663495578538216,0.0015321210741572457,0.0015061263713926436,0.001502638397948366,0.0014855072610817247,0.0014702671184408532,0.0014503713885014604,0.0014380219343007178,0.0013632466194298386,0.0013569741154403944,0.0013629100278380682,0.0013297621700443319,0.0013562825814197824,0.0013343738430665805,0.0013308681777362116,0.001275575533647304,0.001262273506824404,0.001265057271252329,0.0012622421533734969,0.0012306190753130048,0.0012368351659761802,0.001238799833744993,0.0011462735235796368
1.0,0.9972400653452056,0.9848277610537168,0.9510991266241884,0.9458626091627022,0.9401160540663216,0.9166645492182864,0.8894430800121902,0.8756350440828071,0.8699370236978426,0.8454673250330963,0.830058474674015,0.8286566125618982,0.7883594734623949,0.7762858085011858,0.7716191199872111,0.7637713945703647,0.7592143141215025,0.7519992578366158,0.7505129452646111,0.7499666874326673,0.7481386929325435,0.7467809792598776,0.7209862073727449,0.7070135547922943,0.7060701981458736,0.7058853887023656,0.6935254686897464,0.692558766827347,0.6883533720200901,0.6676738711532054,0.6509851008471104,0.642944146455499,0.6333658987775134,0.6282624087019198,0.619262496553142,0.5617196564569383,0.5284843298441574,0.5178450843125895,0.5100033567521827,0.5095670802777762,0.450963108083367,0.3251706379749461
InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3
258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816
CNP0369579,CNP0346886,CNP0353002,CNP0369291,CNP0209042,CNP0017766,CNP0123952,CNP0233271,CNP0119184,CNP0367538,CNP0110286,CNP0194016,CNP0361761,CNP0304426,CNP0124157,CNP0340520,CNP0367426,CNP0340719,CNP0177330,CNP0009832,CNP0196921,CNP0121139,CNP0373609,CNP0394100,CNP0142164,CNP0073581,CNP0396477,CNP0325461,CNP0395229,CNP0010839,CNP0247430,CNP0370923,CNP0013179,CNP0394413,CNP0218316,CNP0104021,CNP0405326,CNP0331570,CNP0385842,CNP0157706,CNP0251398,CNP0067289,CNP0052086
C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2
Carboxylic acids and derivatives,nan,nan,Lupin alkaloids,nan,nan,Diazanaphthalenes,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan
O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C
547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547
1.0,0.01431406038413651,0.01437890833658935,0.013912826311190748,0.016345575521476693,0.013863785431348719,0.013349951871344462,0.013308152237387929,0.013136344287388467,0.013277836002254097,0.013271096437989365,0.012778327298556704,0.012912025803867277,0.012709562105289325,0.012573433570428564,0.012625186267987658,0.01271966703252945,0.012611706918462326,0.012329708060072912,0.012365821111106585,0.012266454081658435,0.01222940278432536,0.012530995829627137,0.012214879022805228,0.01199064329776325,0.012101906409055662,0.012046470508938931,0.012033376607327301,0.012073044337448558,0.011945892921970094,0.011799276177767961,0.011703328380097654,0.011652601901418586,0.011493088091498897,0.011563763316580109,0.011203748481937323,0.011111717477288136,0.010857818558080035,0.010708757751506169,0.010729817616128522,0.010678109936499973,0.010035407795857298,0.009226266375816397
1.0,0.9883514453649608,0.9746727020681571,0.970039510716158,0.970039510716158,0.9677492299627672,0.8753004351992529,0.7590085751719655,0.6470920136934181
InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16),InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15),InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3
224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788
CNP0429564,CNP0272986,CNP0260790,CNP0168796,CNP0305836,CNP0351682,CNP0345092,CNP0339961,CNP0005425
C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(=CN=C1C(O)C(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC12)CCC(C)C,O=C1NC(C(=O)N2CCCCC12)C(C)CC,O=C1C(=NC=C(N1O)C(C)CC)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)CC(C)C,O=C1NC(=CN=C1CC(C)C)CC(O)(C)C,O=C(OCCN1C=CN(C1)CCCC)C=C,O=N1=C(O)C(=NC=C1CC(C)C)CC(C)C,N=1OC(=CC1CC2CC(N)C2(C)C)COC
560,560,560,560,560,560,560,560,560
1.0,0.00709146163028589,0.007043063077515835,0.014053355783087806,0.01392564734453664,0.009992919345995568,0.006606740078942954,0.00814754755833159,0.005834181312781525
1.0,0.9819053695646096,0.9797927125004962,0.9344974536586904,0.8778806287841777,0.8613161719371161,0.8445361173490236,0.7981763513762918,0.7961663966747712,0.7880956005375928,0.7862213416272199,0.7785857136525358,0.7735125357801572,0.7724571517183184,0.7716244405582058,0.7296041642206832,0.7257847301309395,0.7173747361649538,0.71119553919492,0.6911894174169904,0.6655313561316005,0.6625806763154116,0.6538969383527173,0.646888635830725,0.6436340913764855,0.6427687599947383,0.6425414459885781,0.6034325066387176,0.5997809799850413,0.5100970507257618,0.3318499340181006,0.2782694933908005
InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3,InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20),InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3,InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20),InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2,InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3,InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20),InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3,InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3,InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3,InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3,InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3,InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3,InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3,InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20),InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3,InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3,InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3,InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2
270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.138657656,270.136827816,270.136827816,270.136827816,270.136827816,270.140198944,270.136827816,270.138657656,270.138657656,270.136827816,270.136827816,270.138657656,270.136827816,270.136827816,270.138657656,270.140850576,270.140850576
CNP0062822,CNP0231365,CNP0428911,CNP0190173,CNP0015598,CNP0186650,CNP0067106,CNP0421655,CNP0293204,CNP0061922,CNP0051169,CNP0152378,CNP0176524,CNP0363359,CNP0387555,CNP0283565,CNP0062535,CNP0102506,CNP0319969,CNP0371253,CNP0150378,CNP0206306,CNP0205226,CNP0295777,CNP0185866,CNP0327490,CNP0232374,CNP0369410,CNP0331035,CNP0296221,CNP0306023,CNP0023601
C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C13H22N2O2S,C16H18N2O2,C15H23ClO2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C21H18,C21H18
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Linear 1,3-diarylpropanoids
N#CC1(N(C(=O)CC(C=2C=CC=CC2)C1C(=O)C)C)C,O=C1NC(=CC=2C=CC=CC2)C(=O)N(C1=CC(C)C)C,O=C1NC(=CC(C)C)C(=O)N(C1=CC=2C=CC=CC2)C,O=C1C=C(NC(=O)C=2C=CC=CC2)N3C(C)CCC13C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)CC(C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)C(C)CC,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C4CC4,O=C(C=1C=CC=2NC=3C(=NCCO)CCCC3C2C1)C,O=C(N)C(=CCC1=CC=C2C(=C1)NC(=O)C2=C(C)C)C,O=C(NN(C=1C=CC=C(OC)C1)C)CC=2C=CC=CC2,O=C(NN(C1=CC=C(OC)C=C1)C)CC=2C=CC=CC2,O=C(NCC=1C=CC=CC1)NCC2=CC=C(OC)C=C2,O=C(C=1OC=CC1)N2CCN(CC=3C=CC=CC3)CC2,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C4CC4,O=C1C2=C(N=C3N1CCCCC3)C=CC(O)=C2CC=C,O=CC=C1CCC2C(C)(C)C(Cl)C(O)CC2(C)C1,O=C(NC=1C=CC=CC1OCC)NCC=2C=CC=CC2,O=C(O)C1NCC(=CCC=2C=CC=C3NC=C(C32)C1)C,O=C(O)C(=CC1C=2C=CC=C3NC=C(C32)CC1NC)C,O=C1N2CCC=3C=4C=C(OC)C=CC4NC3C2(C)CC1,O=S(=O)(NCC1N2CCC(C1)C(C#C)C2)CCC,OC1=C(CO)CN(C)C2CC3=CNC4=CC=CC(=C43)C12,O=C1C=C(C)C2(CCC(O)(C)C(Cl)C2)C(C)(C)C1,O=C1CC2(OC3(C)CCC2(CC3Cl)C(C)(C)C1)C,O=C(O)C1NC(C=C(C)C)C=2C=CC=C3NC=C(C32)C1,O=C1C=2C=C(OCC=C(C)C)C=CC2N=C3N1CCC3,O=C1C=C2CCC(CC2(C)C(C)C1)C(O)(C)CCl,O=C(NC(=C1C(=O)CC2C1C2(C)C)C)C3=NC=CC=C3,OCC1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,ClC1=CC(=C(O)C=C1C)C(C)CCCC(O)(C)C,C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C=C3C(C)C,C=1C=CC(=CC1)C=C(C=2C=CC=CC2)CC=3C=CC=CC3
827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827
1.0,0.0027265602939366487,0.0027231343013116465,0.002749430684934772,0.0026159065154122097,0.002592461032665594,0.002592746063425232,0.002520512205869649,0.002477366726111659,0.0024645991605158307,0.0024636190769615554,0.0024486694242606146,0.002485484594077114,0.0025742377111551275,0.0024645066436708254,0.0023553787142931316,0.002374148015863649,0.0024466976731408823,0.0024029747632536894,0.0024390356837500887,0.0022864532743762274,0.0023352246929497153,0.0022522082745998983,0.0022430175777387413,0.0023339841496446525,0.0022902769847433025,0.0022383038995713754,0.0022079972169891855,0.0022399945691036903,0.002084701934098388,0.0018356361662665351,0.0017416666966914122
1.0,0.9903743480176588,0.978732727294911,0.9376468612849136,0.9079570592060264,0.8762345145647866,0.643479796368762,0.5806722689169573,0.5781568810272824,0.3222480031358218,0.2824344507104656,0.2165082008911548,0.1620812884995507,0.1489464727062119,0.1217793814625087
InChI=1S/C12H18N2O2/c1-2-3-4-8-14-11(15)9-6-5-7-10(9)13-12(14)16/h2-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-10(14-8-3-5-12(14)16)6-9-13-7-2-4-11(13)15/h6,9-10H,2-5,7-8H2,1H3,InChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3,InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16),InChI=1S/C12H18N2O2/c1-11(2)8-4-5-12(11,3)9(15)7(8)6-14-10(13)16/h6,8H,4-5H2,1-3H3,(H3,13,14,16),InChI=1S/C12H18N2O2/c1-11(16)13-7-3-2-4-8-14-9-5-6-12(14)10-15/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-4-13-10-6-9(12(15)16-3)7-11(8-10)14-5-2/h6-8,13-14H,4-5H2,1-3H3,InChI=1S/C12H18N2O2/c1-6-9-10-8(11(10,3)4)5-12(9,16)14(13-6)7(2)15/h8-10,16H,5H2,1-4H3,InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15),InChI=1S/C12H18N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H,14,15),InChI=1S/C12H18N2O2/c1-8-12(10-3-4-11(16)7-10)9(2)14(13-8)5-6-15/h3-4,10-11,15-16H,5-7H2,1-2H3,InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15),InChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h1-4,9-12H,5-8H2,(H,13,15)(H,14,16),InChI=1S/C10H23O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4-10H2,1-3H3
222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.138481226
CNP0341883,CNP0270194,CNP0030410,CNP0371864,CNP0264946,CNP0353351,CNP0348728,CNP0111495,CNP0319154,CNP0351567,CNP0250690,CNP0087107,CNP0055201,CNP0044873,CNP0173940
C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C10H23O3P
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC2=C(C(=O)N1CCCCC)CCC2,O=C1N(C=CC(N2C(=O)CCC2)C)CCC1,O=NN(C1=CC(=O)C2(C)CCC1C2(C)C)C,O=C1NC2=C(C(=O)N1C(C)(C)CC)CCC2,O=C(N)NC=C1C(=O)C2(C)CCC1C2(C)C,O=CC1=CC=CN1CCCCCNC(=O)C,O=C(OC)C=1C=C(C=C(C1)NCC)NCC,O=C(N1N=C(C)C2C3C(CC12O)C3(C)C)C,O=C1C=CC=C(N1)C2CN(C)CC(CO)C2,O=C(N)C(=CC(NC(=O)C=CC=CC)C)C,O=C(OCC=1C=CC=CC1)NCCCCN,OCCN1N=C(C(=C1C)C2C=CC(O)C2)C,O=C(OC1=CC=CC(=C1)C(N(C)C)C)NC,O=CNC1CC=CCC(NC=O)CC=CC1,O=P(OCC)(OCC)CCCCCC
514,514,514,514,514,514,514,514,514,514,514,514,514,514,514
1.0,0.002305267060789107,0.0022854445658094746,0.002246834042113211,0.0021925804453725166,0.002171399942627528,0.001913722481205601,0.0018225906912736432,0.0018481944772859244,0.0014854831909710082,0.0014535320527654257,0.0013734786070578912,0.0013222982072994634,0.0012717805304108393,0.0012344881187497118
1.0,0.5460889376291971,0.4630156962229117,0.3985144448838285
InChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-11-16-23(20-25(32)29-18-13-12-17-28)31-21-26(33)30-24(27(31)34)19-22-14-9-8-10-15-22/h8-10,14-15,23-24H,2-7,11-13,16-21,28H2,1H3,(H,29,32)(H,30,33),InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3,InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3,InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/p+1
472.341341268,472.334130648,472.334130648,472.34213537209
CNP0436471,CNP0198482,CNP0250360,CNP0043997
C27H44N4O3,C33H44O2,C33H44O2,C29H46NO4+
Carboxylic acids and derivatives,nan,nan,Steroids and steroid derivatives
O=C1NC(C(=O)N(C1)C(CC(=O)NCCCCN)CCCCCCCCC)CC=2C=CC=CC2,O=C(OC)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C,O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C)C,O=C(OC1CCC2(C)C(C(=O)CC3C4CCC5C(C[NH+]6CC(C)CCC6C5(O)C)C4CC32)C1)C
1280,1280,1280,1280
1.0,0.05429323747134457,0.05548438912430539,0.0533366192022535
1.0,1.0,0.9384054145823928,0.9380669092423058,0.937422139682941
InChI=1S/C31H50NO5/c1-2-3-5-10-23-15-16-24(29(34)21-23)11-6-4-7-14-27(30(35)36)28(33)17-19-31(37)18-8-12-25(31)22-26-13-9-20-32-26/h9,13,15-16,20,23-25,27-29,33-34,37H,2-8,10-12,14,17-19,21-22H2,1H3,(H,35,36)/q-1,InChI=1S/C31H49NO5/c1-2-3-5-8-23-11-12-26(29(34)20-23)9-6-4-7-10-27(30(35)36)28(33)14-17-31(37)16-13-24(21-31)19-25-15-18-32-22-25/h11-12,15,18,22-24,26-29,33-34,37H,2-10,13-14,16-17,19-21H2,1H3/p+1,InChI=1S/C35H48O3/c1-31(23-36)17-18-32(2)19-20-34(4)28-12-11-25-21-26(38-30(37)24-9-7-6-8-10-24)13-15-33(25,3)27(28)14-16-35(34,5)29(32)22-31/h6-10,12,14,25-26,29,36H,11,13,15-23H2,1-5H3,InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/p+1,InChI=1S/C30H48N2O5/c1-9-16(2)27(35)31-25-23(34)15-29(6)22-12-13-28(5)20(17(3)32(7)8)10-11-21(28)19(22)14-24-30(29,37-24)26(25)36-18(4)33/h9,17,19-26,34H,10-15H2,1-8H3,(H,31,35)
516.36944727991,516.36835012009,516.360345396,516.36835012009,516.356322636
CNP0006491,CNP0216067,CNP0249132,CNP0080674,CNP0145960
C31H50NO5-,C31H50NO5+,C35H48O3,C31H50NO5+,C30H48N2O5
nan,nan,Benzene and substituted derivatives,nan,nan
O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCCC2CC3=NC=C[CH-]3,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCC(CC=3C=N[CH+]C3)C2,O=C(OC1CCC2(C3=CCC4(C)C5CC(C)(CO)CCC5(C)CCC4(C3=CCC2C1)C)C)C=6C=CC=CC6,O=C(OC1CCC2(C)C(C1)C(OC(=O)C)CC3C2CC4C5C[NH+]6CC(C)CCC6C(C)C5CCC43O)C,O=C(NC1C(O)CC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1OC(=O)C)C(N(C)C)C)C(=CC)C
1282,1282,1282,1282,1282
1.0,0.04768605709824004,0.04645047921890055,0.04930353422987687,0.047034035130648424
1.0,0.989489803265012,0.9477382942842792,0.9176669290581292,0.9002496896065739,0.7536111168234342,0.7420733740433554,0.7145745780879458,0.7041587732426554,0.6964941470071664,0.6948486392851358,0.6637861958258535,0.6536496513637292,0.6173230171587639,0.5991034140280289,0.5924513420583691,0.5618615967517272,0.5599781319174453,0.5599781319174453,0.5449046255191657,0.5308318430271485,0.5186697030757446,0.5186697030757446,0.4965490939195891,0.4941704389302725,0.3385290723343312,0.2128170208157249,0.1949738958335474,0.1909130492949519,0.190648293014389,0.1471155902621455,0.1288962470662377,0.1262518879445669,0.1113909982402019,0.1076367365357438,0.1076367365357438,0.0
InChI=1S/C16H13NO4/c1-17-11-6-4-3-5-9(11)14(18)10-7-12(19-2)15-16(13(10)17)21-8-20-15/h3-7H,8H2,1-2H3,InChI=1S/C16H13NO4/c1-17-10-6-4-3-5-9(10)14(18)13-11(17)7-12-15(16(13)19-2)21-8-20-12/h3-7H,8H2,1-2H3,InChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1,InChI=1S/C16H13NO4/c18-13(14-2-1-5-19-14)8-12-11-7-16-15(20-9-21-16)6-10(11)3-4-17-12/h1-2,5-8,17H,3-4,9H2,InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2,InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3,InChI=1S/C16H13NO4/c1-3-20-15(18)11-8-12-14(17-9(11)2)10-6-4-5-7-13(10)21-16(12)19/h4-8H,3H2,1-2H3,InChI=1S/C16H13NO4/c1-8-6-7-17-14-12(8)15(19)10-4-5-11(20-3)16(13(10)14)21-9(2)18/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-19-13-8-11-12(9-14(13)20-2)17-15(21-16(11)18)10-6-4-3-5-7-10/h3-9H,1-2H3,InChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3,InChI=1S/C16H13NO4/c1-9(18)11-4-5-13-15(16(11)20)12(7-14(19)21-13)10-3-2-6-17-8-10/h2-6,8,12,20H,7H2,1H3,InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21),InChI=1S/C16H13NO4/c1-9(18)11-2-3-13-15(16(11)20)12(8-14(19)21-13)10-4-6-17-7-5-10/h2-7,12,20H,8H2,1H3,InChI=1S/C16H13NO4/c1-20-12-5-3-2-4-10(12)14-15(19)11-7-6-9(18)8-13(11)21-16(14)17/h2-8,18H,17H2,1H3,InChI=1S/C16H13NO4/c1-20-15-5-3-2-4-11(15)13-9-17-21-16(13)12-7-6-10(18)8-14(12)19/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c1-9-5-3-7-11(18)13(9)15-17-14-10(16(19)20-2)6-4-8-12(14)21-15/h3-8,18H,1-2H3,InChI=1S/C16H13NO4/c1-20-12-5-2-10(3-6-12)14-9-17-21-16(14)13-7-4-11(18)8-15(13)19/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3,InChI=1S/C16H13NO4/c1-7-4-10-13(17-6-7)16(20)12-9(15(10)19)5-11(21-3)8(2)14(12)18/h4-6,18H,1-3H3,InChI=1S/C16H13NO4/c1-9-6-7-10(12(18)8-9)15-17-14-11(16(19)20-2)4-3-5-13(14)21-15/h3-8,18H,1-2H3,InChI=1S/C16H13NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,9,14,17-18H,1H3,InChI=1S/C16H13NO4/c1-8-4-5-17-14-13(8)15(18)9-6-11(20-2)12(21-3)7-10(9)16(14)19/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-3,5-6,11,18-19H,4H2,1H3,(H,17,20),InChI=1S/C16H13NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-4,6,10,18-19H,5H2,1H3,(H,17,20),InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2,InChI=1S/C16H13NO4/c1-2-11-3-6-13(7-4-11)21-16(20)12-5-8-15(19)14(9-12)17-10-18/h2-10,19H,1H2,(H,17,18),InChI=1S/C16H13NO4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3,InChI=1S/C16H13NO4/c1-9-7-12-14(16(20)17-9)11(8-13(18)19)15(21-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,20)(H,18,19),InChI=1S/C13H17NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11-12,16H,7-8H2,1H3,(H,14,15)(H,17,18),InChI=1S/C13H17NO4S/c1-13(2,18)10(16)4-7-3-8(15)5-9-12(7)14-11(17)6-19-9/h3,5,10,15-16,18H,4,6H2,1-2H3,(H,14,17),InChI=1S/C16H13NO4/c1-8-11-12(17(2)16(20)15(8)21-3)14(19)10-7-5-4-6-9(10)13(11)18/h4-7H,1-3H3,InChI=1S/C16H13NO4/c18-11(7-8-12-4-3-9-21-12)10-16(20)13-5-1-2-6-14(13)17-15(16)19/h1-9,20H,10H2,(H,17,19),InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c18-11-5-1-9(2-6-11)13-14(16(21)17-15(13)20)10-3-7-12(19)8-4-10/h1-8,13-14,18-19H,(H,17,20,21),InChI=1S/C16H13NO4/c18-10-7-5-9(6-8-10)13-14(16(21)17-15(13)20)11-3-1-2-4-12(11)19/h1-8,13-14,18-19H,(H,17,20,21),InChI=1S/C9H12F7NO/c1-2-3-4-5-17-6(18)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18)
283.084457896,283.084457896,283.08549363191,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.08782902400003,283.08782902400003,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.080711544
CNP0176278,CNP0279048,CNP0068427,CNP0415099,CNP0155081,CNP0206810,CNP0111550,CNP0413425,CNP0111989,CNP0402196,CNP0140315,CNP0107325,CNP0172012,CNP0064119,CNP0423159,CNP0430918,CNP0380436,CNP0242735,CNP0264910,CNP0436732,CNP0418265,CNP0103967,CNP0306283,CNP0272607,CNP0102868,CNP0160862,CNP0072501,CNP0107736,CNP0110310,CNP0148143,CNP0430911,CNP0270605,CNP0369408,CNP0407769,CNP0087158,CNP0338945,CNP0069524
C16H13NO4,C16H13NO4,C13H16ClN2O3-,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C13H17NO4S,C13H17NO4S,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C9H12F7NO
Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,Isoquinolines and derivatives,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,Depsides and depsidones,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan
O=C1C=2C=CC=CC2N(C3=C4OCOC4=C(OC)C=C13)C,O=C1C=2C=CC=CC2N(C3=CC=4OCOC4C(OC)=C13)C,O=C([O-])C(NC(=O)NC1=CC=C(Cl)C=C1)C(C)CC,O=C(C=C1NCCC2=CC=3OCOC3C=C12)C=4OC=CC4,OC1=CC=C(C=C1O)CC2=NC=CC=3C=C(O)C(O)=CC32,O=C(OC)C=1C=CC=CC1NC2OC(=O)C=3C=CC=CC32,O=C1OC=2C=CC=CC2C=3N=C(C(=CC13)C(=O)OCC)C,O=C(OC1=C(OC)C=CC=2C(=O)C=3C(=NC=CC3C)C12)C,O=C1OC(=NC2=CC(OC)=C(OC)C=C12)C=3C=CC=CC3,O=C1OC(=NC=2C=CC=CC12)C3=CC=C(OC)C(OC)=C3,O=C1OC2=CC=C(C(=O)C)C(O)=C2C(C=3C=NC=CC3)C1,O=C(O)C=1C=CC=CC1NC(=O)C=CC2=CC=C(O)C=C2,O=C1OC2=CC=C(C(=O)C)C(O)=C2C(C=3C=CN=CC3)C1,O=C1C2=CC=C(O)C=C2OC(N)=C1C=3C=CC=CC3OC,OC1=CC=C(C(O)=C1)C=2ON=CC2C=3C=CC=CC3OC,O=C(OC)C1=CC=CC=2OC(=NC21)C=3C(O)=CC=CC3C,OC=1C=CC(=C(O)C1)C=2ON=CC2C3=CC=C(OC)C=C3,O=C1C2=CC(=NC=C2C(=O)C3=C(O)C(=C(OC)C=C13)C)C,O=C1C2=CC(=CN=C2C(=O)C3=C(O)C(=C(OC)C=C13)C)C,O=C(OC)C1=CC=CC=2OC(=NC21)C=3C=CC(=CC3O)C,O=C1C2=C(OC)C=C3OC=CC3=C2NC4C(O)=CC=CC14,O=C1C2=NC=CC(=C2C(=O)C3=CC(OC)=C(OC)C=C13)C,O=C1C2=CC(=NC=C2C(=O)C=3C(OC)=CC(OC)=CC13)C,O=C1NC2C=3C1=CC(O)=C(OC)C3C4=CC(O)=CC=C4C2,O=C1NC2C=3C1=CC(O)=C(OC)C3C=4C=CC=C(O)C4C2,OCC(O)C1=CC=CC2=C1N=CC3=CC=4OCOC4C=C32,O=CNC1=CC(=CC=C1O)C(=O)OC2=CC=C(C=C)C=C2,O=C(C=CC1=CC=CC(=C1)[N+](=O)[O-])C2=CC=C(OC)C=C2,O=C(O)CC1=C(OC=2C=C(NC(=O)C21)C)C=3C=CC=CC3,O=C(O)C(NC(=O)C)CSCC(O)C=1C=CC=CC1,O=C1NC=2C(SC1)=CC(O)=CC2CC(O)C(O)(C)C,O=C1C=2C=CC=CC2C(=O)C3=C1C(=C(OC)C(=O)N3C)C,O=C(C=CC=1OC=CC1)CC2(O)C(=O)NC=3C=CC=CC32,O=C(C1=CC=C(O)C=C1)N2C=C(OC)C=3C(O)=CC=CC32,O=C1NC(=O)C(C2=CC=C(O)C=C2)C1C3=CC=C(O)C=C3,O=C1NC(=O)C(C=2C=CC=CC2O)C1C3=CC=C(O)C=C3,O=C(NCCCCC)C(F)(F)C(F)(F)C(F)(F)F
226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226
1.0,0.01595732900923982,0.01572768832933096,0.015405184270275136,0.015311965260587403,0.014026205527129932,0.014178930684520748,0.013822426886361905,0.013673319442098677,0.013606281064739111,0.01388890529610657,0.01332156326779067,0.013505515355934335,0.012901842844372876,0.01272854524913927,0.012822815615240415,0.012424130890082622,0.012522185027704994,0.012517370754948822,0.012449377705606317,0.012390479272868316,0.012199110720981853,0.012193518434345449,0.012037220522284349,0.012009098563949994,0.011148228006976282,0.009701586073909616,0.00958446729740727,0.009707830778022028,0.00972061349117232,0.009304577940543079,0.009071665808284437,0.00920594943150029,0.009011832275682067,0.00934654078742175,0.009279814158659265,0.0082263129108181
1.0,0.9969359324380273,0.9565388331302578,0.9380089777863058,0.93238211445667,0.9258890210892012,0.9076274222161334,0.9070665084138712,0.8832110568612639,0.8819812731418826,0.8809642819388328,0.8809642819388328,0.8799999274589344,0.869717273994841,0.8693477720472121,0.8662682065213978,0.8393658536213283,0.7968319928362531,0.7719173285484006,0.7576303168986919,0.7485015342687359,0.7339806891586016,0.7215963279986359,0.7158383256511506,0.6453708951440932,0.6336398478656377,0.5922560208346727,0.5437012650897707,0.5437012650897707,0.4966037117131935,0.4787040809262268,0.4787040809262268,0.4713411072540765,0.4140315475585491,0.38215686519359,0.0317002952760611
InChI=1S/C14H16N2O2/c17-11-6-9(14(18)16-8-11)5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,9,11,15,17H,5-6,8H2,(H,16,18),InChI=1S/C14H16N2O2/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16/h3-5,8,15H,1-2,6-7,9H2,(H,17,18),InChI=1S/C14H16N2O2/c1-4-13(17)15-11-7-12-10(5-9(11)3)8(2)6-14(18)16-12/h5-7H,4H2,1-3H3,(H,15,17)(H,16,18),InChI=1S/C14H16N2O2/c1-11(15-17)3-5-13-7-9-14(10-8-13)6-4-12(2)16-18/h3-10,17-18H,1-2H3,InChI=1S/C14H16N2O2/c1-9(2)13-14(18)16-11(8-15-13)7-10-3-5-12(17)6-4-10/h3-6,8-9,17H,7H2,1-2H3,(H,16,18),InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17),InChI=1S/C14H16N2O2/c1-3-11-14(18)16(2)12(13(17)15-11)9-10-7-5-4-6-8-10/h3-8,12H,9H2,1-2H3,(H,15,17),InChI=1S/C14H16N2O2/c1-9(17)16-6-5-14-12(8-16)11-7-10(18-2)3-4-13(11)15-14/h3-4,7,15H,5-6,8H2,1-2H3,InChI=1S/C14H16N2O2/c1-18-9-14(17)16-7-6-13-11(8-16)10-4-2-3-5-12(10)15-13/h2-5,15H,6-9H2,1H3,InChI=1S/C14H16N2O2/c1-2-18-14(17)16-8-7-13-11(9-16)10-5-3-4-6-12(10)15-13/h3-6,15H,2,7-9H2,1H3,InChI=1S/C14H16N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-6,12,15-16H,2,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-6,13,15H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3,InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3,InChI=1S/C14H16N2O2/c1-14(13(17)18-2)12-10(7-8-15-14)9-5-3-4-6-11(9)16-12/h3-6,15-16H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-4-11-8(2)15-13-6-5-10(16-9(3)17)7-12(13)14(11)18/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17),InChI=1S/C14H16N2O2/c1-9-3-4-13-12(7-9)15-14(18-13)11-5-6-16(8-11)10(2)17/h3-4,7,11H,5-6,8H2,1-2H3,InChI=1S/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2,InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4-10H,1-3H3,InChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,13-14,18H,6-8H2,1H3,InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3,InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,12-13,18H,6-8H2,1H3,InChI=1S/C14H16N2O2/c1-10(17)16(11(2)18)8-7-12-9-15-14-6-4-3-5-13(12)14/h3-6,9,15H,7-8H2,1-2H3,InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18),InChI=1S/C14H16N2O2/c1-2-8-18-10-5-6-12-11(9-10)14(17)16-7-3-4-13(16)15-12/h5-6,9H,2-4,7-8H2,1H3,InChI=1S/C14H16N2O2/c1-9(2)18-10-5-6-12-11(8-10)14(17)16-7-3-4-13(16)15-12/h5-6,8-9H,3-4,7H2,1-2H3,InChI=1S/C14H16N2O2/c1-18-10-6-7-12-11(9-10)14(17)16-8-4-2-3-5-13(16)15-12/h6-7,9H,2-5,8H2,1H3,InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18),InChI=1S/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3,InChI=1S/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2,InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3,InChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3
244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.12454888
CNP0353231,CNP0397473,CNP0369566,CNP0054448,CNP0315518,CNP0184686,CNP0080870,CNP0395528,CNP0124964,CNP0366142,CNP0109819,CNP0151285,CNP0067280,CNP0403082,CNP0341153,CNP0332623,CNP0014162,CNP0369825,CNP0054836,CNP0280975,CNP0320444,CNP0063831,CNP0204222,CNP0043147,CNP0231441,CNP0369161,CNP0378936,CNP0108818,CNP0166361,CNP0394689,CNP0349907,CNP0364698,CNP0189944,CNP0348280,CNP0349325,CNP0076178
C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C11H20N2O2S
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxanes,nan
O=C1NCC(O)CC1CC2=CNC=3C=CC=CC32,O=C(O)C=1C=CC=C2NC=C(C21)CN3CCCC3,O=C1C=C(C=2C=C(C(=CC2N1)NC(=O)CC)C)C,ON=C(C=CC1=CC=C(C=C1)C=CC(=NO)C)C,O=C1NC(=CN=C1C(C)C)CC2=CC=C(O)C=C2,O=C1NC(C(=O)N2CCCC12)CC=3C=CC=CC3,O=C1C(=CC)NC(=O)C(N1C)CC=2C=CC=CC2,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C,O=C(N1CC=2C=3C=CC=CC3NC2CC1)COC,O=C(OCC)N1CC=2C=3C=CC=CC3NC2CC1,O=C(OCC)C1NCC=2NC=3C=CC=CC3C2C1,O=C(OC)C1N(C)CC=2NC=3C=CC=CC3C2C1,N#CC(=CC1=CC=C(C=C1)N(C)C)C(=O)OCC,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(OC)C1(NCCC=2C=3C=CC=CC3NC21)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CC)C)C,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C,O=C1N2CCCC2C(=O)N(CC=3C=CC=CC3)C1,O=C(OCC)C1=NN(C(=C1)C)CC=2C=CC=CC2,O=C(OC(C)(C)C)N1C=CC=C1C=2C=NC=CC2,O=C1C=2C=CC=CC2NC(O)C3N1CC(=CC)C3,O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C,O=C(C)CC1=C2C=CC=CC2=NC3N1CCC3O,O(C=1C=C(C=CC1N)C2=CC=C(N)C(OC)=C2)C,O=C(C)CC1C=2C=CC=CC2N=C3N1CCC3O,O=C(N(C(=O)C)CCC1=CNC=2C=CC=CC21)C,O=C1C2=CC(N)=CC=C2NC(=C1CCC(=O)C)C,O=C1C=2C=C(OCCC)C=CC2N=C3N1CCC3,O=C1C=2C=C(OC(C)C)C=CC2N=C3N1CCC3,O=C1C=2C=C(OC)C=CC2N=C3N1CCCCC3,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CC,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C1C=2C=CC=C(OC)C2N=C3N1CCCCC3,O=C(C=C)N1CC2C3=CC=CC(=O)N3CC(C1)C2,N=1C=CN(C1CC2OC=3C=CC=CC3OC2)CC,O=S(=O)(NCC1N2CCC(C1)C(C=C)C2)C
304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304,304
1.0,0.004700713878622807,0.004668969934078746,0.0044670549654534705,0.004535124450246963,0.00447590784409663,0.0044218489348759665,0.004554757617330609,0.004401816824867518,0.004391549257073566,0.004423748030173544,0.004428913121298187,0.004340935623625424,0.004396609607764214,0.004380355121548976,0.0044712720827440235,0.004282647539016888,0.004114903456356097,0.004073275896219036,0.004057888222941496,0.004020824188317316,0.00399656722686984,0.0039392928062016806,0.00398399164732313,0.0037727697277150055,0.003792508493609321,0.00379238911034812,0.0037469358970826927,0.003755292163160855,0.003611111197446341,0.0034233799145063607,0.003422080201095615,0.003560334911506913,0.003233063720903452,0.0031592077270478584,0.002168732208073656
1.0,0.9867994069104146,0.9661713759743548,0.9661713759743548,0.9502985473719542,0.9418560997980302,0.932026049470674,0.9309133106211288,0.9289862969499898,0.9246951293949978,0.9028694232719292,0.8632031308573745,0.8505176700547654,0.8429644834035875,0.827880850517892,0.8253285986345711,0.8174828803312905,0.7886280604973005,0.7639216607695157,0.7279132141301247,0.7249845811134963,0.6973519013724611,0.6971197068752514,0.6807053308767922,0.6768268515337107,0.6562419500703576,0.6453010753586292,0.6417836639665487,0.6182503688622599,0.5673357361949988,0.3196210055882689,0.2382597559197945,0.235244241500432,0.2092368823301964,0.2086108946884611,0.1963008337545905,0.0817751877694577
InChI=1S/C14H20O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-12,15-16H,4,8H2,1-2H3,InChI=1S/C15H16N4O2/c20-14(17-6-5-12-7-16-10-18-12)9-19-8-11-3-1-2-4-13(11)15(19)21/h1-4,7,10H,5-6,8-9H2,(H,16,18)(H,17,20),InChI=1S/C14H20O6/c1-6-9(16)5-8(11(10(6)17)19-7(2)15)12-13(20-12)14(3,4)18/h5-6,10-13,17-18H,1-4H3,InChI=1S/C14H20O6/c1-6-9(16)5-8(10(17)11(6)19-7(2)15)12-13(20-12)14(3,4)18/h5-6,10-13,17-18H,1-4H3,InChI=1S/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-12,15-16H,3-4H2,1-2H3,InChI=1S/C14H20O6/c1-3-5-13(17)20-12-8-10(15)6-4-7-11(16)14(18)19-9(12)2/h3,5,9,11-12,16H,4,6-8H2,1-2H3,InChI=1S/C15H16N4O2/c1-21-12-2-3-13-10(6-12)7-14(19-13)15(20)17-5-4-11-8-16-9-18-11/h2-3,6-9,19H,4-5H2,1H3,(H,16,18)(H,17,20),InChI=1S/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20),InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3,InChI=1S/C15H16N4O2/c1-19(8-12-20-6-7-21-12)15-14-13(16-9-17-15)10-4-2-3-5-11(10)18-14/h2-5,9,12,18H,6-8H2,1H3,InChI=1S/C14H20O6/c1-4-5-6-7-10(15)8-9-13(2)12(18)19-14(3,20-13)11(16)17/h4-5H,6-9H2,1-3H3,(H,16,17),InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3,InChI=1S/C14H20O6/c1-9(18-10(2)15)7-13(19-11(3)16)8-12-5-4-6-14(17)20-12/h4,6,9,12-13H,5,7-8H2,1-3H3,InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3,InChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3,InChI=1S/C14H20O6/c1-6-4-9(15)7(2)10(5-6)20-14-13(18)12(17)11(16)8(3)19-14/h4-5,8,11-18H,1-3H3,InChI=1S/C14H20O6/c1-9(16)20-14(12(17)7-8-15)13(18)10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3,InChI=1S/C14H20O6/c1-7-4-9(18-3)6-10(5-7)20-14-13(17)12(16)11(15)8(2)19-14/h4-6,8,11-17H,1-3H3,InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-9(2)19-14(18)6-5-10(15)8-11(12)16/h3-4,9-10,12,15H,5-8H2,1-2H3,InChI=1S/C14H20O6/c1-7-4-9(15)14-11(3)8(2)13(17,19-14)6-12(7,14)5-10(16)18-20-11/h7-9,15,17H,4-6H2,1-3H3,InChI=1S/C14H20O6/c1-13(17)10(15)6-8-9(11(13)16)7-20-14(12(8)18-2)4-3-5-19-14/h10,12,15,17H,3-7H2,1-2H3,InChI=1S/C14H20O6/c1-8(9-5-3-2-4-6-9)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,8,10-18H,7H2,1H3,InChI=1S/C14H20O6/c1-8(2)10(6-12(16)19-4)14-13(17)11(15)5-9(20-14)7-18-3/h5,8,10,17H,6-7H2,1-4H3,InChI=1S/C14H20O6/c1-2-3-4-5-6-7-9(15)12-10(16)8-11(13(17)18)20-14(12)19/h11,15H,2-8H2,1H3,(H,17,18),InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2,InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3,InChI=1S/C14H20O6/c1-7-3-4-8(2)9(5-7)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3,InChI=1S/C14H20O6/c1-7-3-4-9(5-8(7)2)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3,InChI=1S/C14H20O6/c1-8(20-9(2)15)14(16)10-6-12(18-4)13(19-5)7-11(10)17-3/h6-8,14,16H,1-5H3,InChI=1S/C14H20O6/c1-18-12-6-10(4-3-5-15)7-13(19-2)14(12)20-11(8-16)9-17/h3-4,6-7,11,15-17H,5,8-9H2,1-2H3,InChI=1S/C20H16N2/c1-13-11-17(15-7-3-5-9-19(15)21-13)18-12-14(2)22-20-10-6-4-8-16(18)20/h3-12H,1-2H3,InChI=1S/C13H15F3N4/c14-13(15,16)12-17-18-19-20(12)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,InChI=1S/C20H16N2/c1-22-20(16-11-6-3-7-12-16)18-14-8-13-17(18)19(21-22)15-9-4-2-5-10-15/h2-14H,1H3,InChI=1S/C20H16N2/c1-15-6-5-13-22-14-19(21-20(15)22)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-14H,1H3,InChI=1S/C20H16N2/c1-15-7-12-20-21-19(14-22(20)13-15)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-14H,1H3,InChI=1S/C20H16N2/c1-15-11-12-22-14-19(21-20(22)13-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3,InChI=1S/C20H16N2/c1-3-7-17-15(5-1)13-9-19(21(17)11-13)20-10-14-12-22(20)18-8-4-2-6-16(14)18/h1-8,11-12,19-20H,9-10H2
284.12598836,284.127325752,284.12598836,284.12598836,284.12598836,284.12598836,284.127325752,284.127325752,284.12598836,284.127325752,284.12598835999995,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598835999995,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.131348512,284.12488114,284.131348512,284.131348512,284.131348512,284.131348512,284.131348512
CNP0186746,CNP0406576,CNP0000036,CNP0243725,CNP0197106,CNP0147693,CNP0134354,CNP0429543,CNP0197336,CNP0368115,CNP0355394,CNP0146670,CNP0212250,CNP0158079,CNP0206481,CNP0354211,CNP0336021,CNP0192192,CNP0116702,CNP0135392,CNP0238465,CNP0169366,CNP0239959,CNP0073173,CNP0204561,CNP0256389,CNP0254411,CNP0379747,CNP0323059,CNP0131391,CNP0415376,CNP0041738,CNP0124905,CNP0032249,CNP0242768,CNP0022903,CNP0247071
C14H20O6,C15H16N4O2,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C15H16N4O2,C15H16N4O2,C14H20O6,C15H16N4O2,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C20H16N2,C13H15F3N4,C20H16N2,C20H16N2,C20H16N2,C20H16N2,C20H16N2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan,nan
O=C1OC(C)CC(O)C(O)C=CC(=O)OC(C)CC=C1,O=C(NCCC=1N=CNC1)CN2C(=O)C=3C=CC=CC3C2,O=C(OC1C(=CC(=O)C(C)C1O)C2OC2C(O)(C)C)C,O=C(OC1C(O)C(=CC(=O)C1C)C2OC2C(O)(C)C)C,O=C1OC(C)CCC(O)C=CC(=O)OC(C)C(O)C=C1,O=C(OC1CC(=O)CCCC(O)C(=O)OC1C)C=CC,O=C(NCCC=1N=CNC1)C2=CC=3C=C(OC)C=CC3N2,O=C1NC(C(=O)NC1CC=2C=CC=CC2)CC3=CN=CN3,O=C(OC1C=CC(O)C(O)CCC(=O)OC1C)C=CC,N=1C=NC(=C2NC=3C=CC=CC3C12)N(C)CC4OCCO4,O=C(O)C1(OC(=O)C(O1)(C)CCC(=O)CCC=CC)C,O=C(OC1(C(=O)C=C(OC)C(O)(C1=O)C)C)C(C)CC,O=C1OC(CC=C1)CC(OC(=O)C)CC(OC(=O)C)C,O=C(OC(C(O)CO)C(O)CC1=CC=C(OC)C=C1)C,O=C1C=C(OC(=C1O)C(CC(=O)OCC)C(C)C)CO,OC=1C=C(C=C(OC2OC(C)C(O)C(O)C2O)C1C)C,O=C(OC(C(O)C1=CC=C(OC)C=C1)C(O)CCO)C,OC1C(OC2=CC(OC)=CC(=C2)C)OC(C)C(O)C1O,O=C(OC1C(=O)CC(O)CCC(=O)OC(C)C1)C=CC,O=C1OOC2(C)C(C)C3(O)OC42C(O)CC(C)C4(C1)C3,O=C1C2=C(CC(O)C1(O)C)C(OC)C3(OC2)OCCC3,OCC1OC(OC(C=2C=CC=CC2)C)C(O)C(O)C1O,O=C1C=C(OC(=C1O)C(CC(=O)OC)C(C)C)COC,O=C1OC(C(=O)O)CC(=O)C1=C(O)CCCCCCC,OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O,O=C1OC(=C(C(OC)=C1)CO)CC(OC(=O)C)CCC,OCC1OC(OC2=CC(=CC=C2C)C)C(O)C(O)C1O,OCC1OC(OC2=CC=C(C(=C2)C)C)C(O)C(O)C1O,O=C(OC(C)C(O)C1=CC(OC)=C(OC)C=C1OC)C,OCC=CC=1C=C(OC)C(OC(CO)CO)=C(OC)C1,N=1C=2C=CC=CC2C(=CC1C)C=3C=C(N=C4C=CC=CC43)C,FC(F)(F)C1=NN=NN1C=C2C3CC4CC2CC(C3)C4,N1=C(C=2C=CC=CC2)C3=CC=CC3=C(C=4C=CC=CC4)N1C,N=1C(=CN2C=CC=C(C12)C)C3=CC=C(C=C3)C=4C=CC=CC4,N=1C(=CN2C=C(C=CC12)C)C=3C=CC(=CC3)C=4C=CC=CC4,N=1C(=CN2C=CC(=CC12)C)C3=CC=C(C=C3)C=4C=CC=CC4,C=1C=CC2=C(C1)C3=CN2C(C3)C4N5C=C(C=6C=CC=CC65)C4
228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228
1.0,0.004619409651205614,0.004522785294619222,0.004525063130157441,0.004483183644639714,0.0044588310429297924,0.004652036528904635,0.004496470880430024,0.004428102435206767,0.0044989197169509245,0.004367060760539744,0.004268707991016348,0.004229043060273232,0.0043059046495888854,0.004235007943278445,0.004285399923227137,0.004253895623368021,0.004207989046976616,0.004011608797844309,0.003933487855829026,0.00392511718365021,0.0038798961525114534,0.003915353426854183,0.00381064143986098,0.0038284227316624842,0.0038200596533367174,0.0038136476254068425,0.003807093325258556,0.0037965484644149547,0.003644792875227956,0.0030166370630538603,0.0027078744856604037,0.0027562595877950137,0.002708735566556086,0.002704030777209705,0.002669175678788053,0.002437064610865276
1.0,0.9668805308174472,0.6464280704137256
InChI=1S/C38H65NO9/c1-7-8-9-10-11-23-20-48-33(22(23)3)34(45)37(6,46)28-13-16-38(47)29-24(12-15-35(28,38)4)36(5)25(14-17-40)31(43)27(42)18-26(36)32(44)30(29)39-19-21(2)41/h21-28,31,33-34,39-43,45-47H,7-20H2,1-6H3,InChI=1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41),InChI=1S/C41H62N2O6/c1-6-16-40(47,35-34(49-35)38(5,46)36(2,3)17-11-25-15-21-43-33(42)22-25)32-14-20-41(48)29-24-31(45)30-23-27(44)12-19-39(30,26-9-7-8-10-26)28(29)13-18-37(32,41)4/h15,21-22,24,26-28,30,32,34-35,44,46-48H,6-14,16-20,23H2,1-5H3,(H2,42,43)/p+1
679.46593266,679.4659326599999,679.4680641560901
CNP0098089,CNP0433672,CNP0134823
C38H65NO9,C38H65NO9,C41H63N2O6+
nan,nan,nan
O=C1C(NCC(O)C)=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)C4OCC(CCCCCC)C4C)C5(C)C1CC(O)C(O)C5CCO,O=C(NC1C(OC(CO)C(OC)C1O)OC2CC3=C4C(O)C(O)C5CC(O)CCC5(C)C4CCC3(C)C2C(C)CCC(CC)C(C)C)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(CCC)C4OC4C(O)(C)C(C)(C)CCC5=CC=[NH+]C(N)=C5)C6(CCC(O)CC16)C7CCCC7
1447,1447,1447
0.9618294962610676,1.0,0.803783428116883
1.0
InChI=1S/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3/t17?,21-,22+,23?,24+,26?,27?,28?,29?,30?,31+,32-,33-,34-/m0/s1
CCMSLIB00004706026
Steroids and steroid derivatives
COC1C(O)C(O[C@H]2CC[C@]3(C=O)C4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4OC(C)=O)OC(C)C1OC(C)=O
1451
1.0
1.0,0.969133608400817,0.9550016718052906,0.9358457539972308,0.917721911705805,0.9145178522578944,0.902700775415435,0.900748855561606,0.9001628246015109,0.8783497294107464,0.8734655302537089,0.8727899796150193,0.8703050379836955,0.8642354013808661,0.8607601897492771,0.853959897092348,0.8490320935776398,0.8476371126701057,0.847057899274011,0.8361225873585869,0.8200416981657727,0.8117925529166858,0.7387662062766174,0.6835184524130408,0.6769707327137777,0.6682019845618135,0.6682019845618135,0.6580754106558749,0.650761901237539,0.6466109427404748,0.6341727250355107,0.6129766706071132,0.5945253677236141,0.5932504330340074,0.590922398042161,0.5654860835286355,0.4289756268522187
InChI=1S/C11H16N2O2S/c1-6(2)7-4-11(3,15-9(7)14)8-5-16-10(12)13-8/h5-7H,4H2,1-3H3,(H2,12,13),InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-2-8-7-16-13(15)12-11(8)9-5-3-4-6-10(9)18-14(12)17/h3-7H,2H2,1H3,(H2,15,16),InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-3-8-14-13(11(18-2)7-15-8)12-9(16-14)5-4-6-10(12)17/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-3-9-14-12(10(17)7-15-9)8-5-4-6-11(18-2)13(8)16-14/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-10-2-4-11(5-3-10)15-16-12-6-8-13(17)14(18)9-7-12/h2-9H,1H3,(H,17,18),InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-7,16H,2H2,1H3,(H,17,18),InChI=1S/C11H16N2O2S/c14-10-5-12(8-3-1-2-4-8)11(15)9-6-16-7-13(9)10/h8-9H,1-7H2,InChI=1S/C14H12N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,7,17H,3-6H2,InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3,InChI=1S/C14H12N2O2/c1-10-2-3-13-12(6-10)11(7-14(17)18-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3,InChI=1S/C14H12N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,13,15,17H,(H,16,18),InChI=1S/C14H12N2O2/c17-8-1-2-9-10-3-5-15-13-12(18)4-6-16(14(10)13)11(9)7-8/h1-2,7,17H,3-6H2,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,15H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-8-10-11(16-12)6-5-9-4-3-7-15-13(9)10/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)14-10(16-15-9)6-4-8-12(14)18-2/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18),InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-10-12-1-5-13(6-2-12)16-15-9-11-3-7-14(18)8-4-11/h1-10,16,18H,InChI=1S/C14H12N2O2/c17-7-9-3-1-5-11-13(9)16-12-6-2-4-10(8-18)14(12)15-11/h1-6,17-18H,7-8H2,InChI=1S/C14H12N2O2/c1-17-9-3-5-11-13(7-9)15-12-6-4-10(18-2)8-14(12)16-11/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c1-17-9-6-7-10-12(8-9)16-14-11(15-10)4-3-5-13(14)18-2/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-13(11-7-3-4-8-15-11)12-9-5-1-2-6-10(9)16-14(12)18/h1-8,12-13,17H,(H,16,18),InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-11(13)10-6-3-7-16(10)14(12)18/h1-2,4-5,10H,3,6-7H2,(H,15,17),InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17),InChI=1S/C14H12N2O2/c17-14(16-10-5-6-11(8-10)18-16)13-7-9-3-1-2-4-12(9)15-13/h1-7,10-11,15H,8H2,InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C14H12N2O2/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,15H2,InChI=1S/C14H12N2O2/c15-13-9-8-12(14(10-13)16(17)18)7-6-11-4-2-1-3-5-11/h1-10H,15H2,InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2,InChI=1S/C10H8N8/c1-17-9-7(4-15-17)10(14-5-13-9)18-8(12)6(2-11)3-16-18/h3-5H,12H2,1H3
240.093248752,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.093248752,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089022096,240.089877624,240.089877624,240.093248752,240.087192256
CNP0369699,CNP0107516,CNP0062413,CNP0179829,CNP0171398,CNP0191190,CNP0079370,CNP0367968,CNP0191983,CNP0235882,CNP0210213,CNP0210195,CNP0410952,CNP0131794,CNP0364854,CNP0236091,CNP0326787,CNP0120660,CNP0392659,CNP0229326,CNP0385590,CNP0314622,CNP0142443,CNP0412864,CNP0229763,CNP0032799,CNP0216602,CNP0260396,CNP0062501,CNP0253138,CNP0359164,CNP0071200,CNP0174158,CNP0131173,CNP0080031,CNP0144433,CNP0196487
C11H16N2O2S,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C11H16N2O2S,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C9H13ClN6,C14H12N2O2,C14H12N2O2,C11H16N2O2S,C10H8N8
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan
O=C1OC(C=2N=C(SC2)N)(C)CC1C(C)C,O=C(C1=NC=C(OC)C=2C=3C=CC=CC3NC12)C,O=C1OC=2C=CC=CC2C=3C(=CN=C(N)C13)CC,O=C(OC)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,O=C(C1=NC=CC=2C=3C=CC(OC)=CC3NC12)C,OC1=CC=CC=2NC=3C(=NC=C(OC)C3C12)C=C,OC1=CN=C(C=C)C=2NC=3C(OC)=CC=CC3C12,O=C1C=CC(N=NC2=CC=C(C=C2)C)=CC=C1O,OC1=CC=CC2=C1NC=3C(=NC=C(OC)C23)C=C,O=C(O)C=1N=C(C=2NC=3C=CC=CC3C2C1)CC,O=C1N2CSCC2C(=O)N(C1)C3CCCC3,O=C1N2C=3C=C(O)C=CC3C4=C2C(=NCC4)CC1,O=C(C1=NC=CC=2C=3C=CC=CC3NC12)COC,O=C1OC=2C=CC(=CC2C(=C1)CN3C=NC=C3)C,O=C1NC(NC=2C=CC=CC12)C3=CC=C(O)C=C3,O=C1C2=NCCC=3C=4C=CC(O)=CC4N(C23)CC1,O=C(OCC)C1=NC=C2NC=3C=CC=CC3C2=C1,O=C(OCC)C1=CC=2C(N=C3C=CC=CC32)=CN1,O=C(OCC)C1=CC=2C=3N=CC=CC3C=CC2N1,O=C(OCC)C1=NC=CC=2C=3C=CC=CC3NC12,N=1N=C2C=CC=C(OC)C2=C3C1C=CC=C3OC,O=C(O)CCC1=NC=CC=2C=3C=CC=CC3NC21,N1=C2C=CC=CC2=NC3=CC(OC)=C(OC)C=C13,O=CC1=CC=C(C=C1)NN=CC2=CC=C(O)C=C2,OCC1=CC=CC2=NC=3C(N=C21)=CC=CC3CO,N=1C2=CC=C(OC)C=C2N=C3C=CC(OC)=CC13,N=1C2=CC=C(OC)C=C2N=C3C1C=CC=C3OC,N=1C2=CC=CC(OC)=C2N=C3C=CC=C(OC)C13,O=C1NC=2C=CC=CC2C1C(O)C3=NC=CC=C3,O=C1C=2C=CC=CC2NC=3C(=O)N4CCCC4C13,O=C1C=2C=CC=CC2NC3=C1C(=O)N4CCCC34,O=C(C1=CC=2C=CC=CC2N1)N3OC4C=CC3C4,N#CC(NC=1N=C(Cl)N=C(N1)NCC)(C)C,O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(N)=C1,O=[N+]([O-])C1=CC(N)=CC=C1C=CC=2C=CC=CC2,O=S(=O)(N1CCCC1)CC2=CC=C(N)C=C2,N#CC=1C=NN(C2=NC=NC3=C2C=NN3C)C1N
497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497
0.6053740000549306,0.6494847220176372,0.6039858163902441,0.6553240189001739,0.6438214457426389,0.6145670958405731,0.6141938595326362,0.575955589804096,0.6108809512077271,0.6332539687826565,0.5631207499006754,0.5819529111487338,0.6265282127306594,0.5711116956827326,0.5731139672857997,0.5738469261189577,0.6261026279865631,1.0,0.595400689053294,0.6129677608820495,0.5528624742155936,0.5839431749985763,0.5434304767340598,0.5124222990049033,0.5422802910679337,0.5224899300055491,0.5252811107894657,0.5233778502857133,0.5063490483015616,0.5288940284955791,0.5233031352006271,0.5155935706751886,0.47924066749855904,0.48265515312441754,0.48248009777758,0.473255118447737,0.43604539431981637
1.0
InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,15H,1H3,(H,14,17)
CCMSLIB00000084961
Indoles and derivatives
CNC(=O)c1cc2c(c[nH]1)nc3ccccc32
508
1.0
1.0,0.9735746255273552,0.9650845913433856,0.9377462744143806,0.9131301990425166,0.9059019399382644,0.905361079687308,0.904605113687652,0.8879882604411319,0.8565310365537546,0.8541486727099847,0.8425778746493294,0.8412204539643848,0.8408621481669951,0.837657570092871,0.8287230307511925,0.8243021083604082,0.8242349253488942,0.8219588162307635,0.8124168284942983,0.7999500791962897,0.7885519512380275,0.787479669560817,0.7817744963792843,0.7776807767694627,0.7644690752275023,0.7612677878159848,0.7569149406318005,0.748540837036924,0.73572071668489,0.7346184739396173,0.7266837502208727,0.7132383444272884,0.7069330387697176,0.6965583178314992,0.6934885002609389,0.676967806442054,0.6657462472472511,0.6650737089770075,0.6640939059716997,0.6555530975514459,0.6098685335229193,0.5921744625070114,0.584057528008961,0.4632073259610368,0.4015533161026731
InChI=1S/C15H12N2O3/c1-20-14(18)8-13-15(19)17-12-7-10-5-3-2-4-9(10)6-11(12)16-13/h2-7H,8H2,1H3,(H,17,19),InChI=1S/C15H12N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-7,16H,1-2H3,InChI=1S/C15H12N2O3/c1-9(18)17-12-7-3-2-6-11(12)16-14-10(15(19)20)5-4-8-13(14)17/h2-8,16H,1H3,(H,19,20),InChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3,InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18),InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18),InChI=1S/C15H12N2O3/c1-19-14(18)9-20-13-8-4-7-12-15(13)17-11-6-3-2-5-10(11)16-12/h2-8H,9H2,1H3,InChI=1S/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18),InChI=1S/C15H12N2O3/c1-20-15(19)13-12(11-7-4-8-16-11)9-5-2-3-6-10(9)14(18)17-13/h2-8,16H,1H3,(H,17,18),InChI=1S/C15H12N2O3/c1-19-11-8-6-10(7-9-11)16-15-17-13-5-3-2-4-12(13)14(18)20-15/h2-9H,1H3,(H,16,17),InChI=1S/C15H12N2O3/c1-20-11-4-2-8-9-6-7-16-10-3-5-12(18)17(13(9)10)14(8)15(11)19/h2,4,6-7,19H,3,5H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-8-7(14)9(17)13-10(18)12-8/h3-6,15-16H,1-2H2,(H2,12,13,17,18),InChI=1S/C15H12N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,13-14,18H,1H3,InChI=1S/C12H16N2O3S/c1-6-7(2)18-11(13-6)14-10(16)8-5-9(15)17-12(8,3)4/h8H,5H2,1-4H3,(H,13,14,16),InChI=1S/C15H12N2O3/c1-9-7-14(18)11(15(19)20-9)8-17-13-4-2-3-12-10(13)5-6-16-12/h2-8,16-17H,1H3,InChI=1S/C15H12N2O3/c1-19-12-8-7-11-14(13(12)15(18)20-2)17-10-6-4-3-5-9(10)16-11/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20),InChI=1S/C15H12N2O3/c1-19-12-8-7-9(15(18)20-2)13-14(12)17-11-6-4-3-5-10(11)16-13/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c18-15-10-3-1-2-4-11(10)16-14(17-15)9-5-6-12-13(7-9)20-8-19-12/h1-7,14,16H,8H2,(H,17,18),InChI=1S/C15H12N2O3/c1-8-6-7-11(20-2)14-12(8)16-10-5-3-4-9(15(18)19)13(10)17-14/h3-7H,1-2H3,(H,18,19),InChI=1S/C10H12N4O5/c1-2-3-10(15)12-11-8-5-4-7(13(16)17)6-9(8)14(18)19/h4-6,11H,2-3H2,1H3,(H,12,15),InChI=1S/C10H12N4O5/c15-4-1-19-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18),InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1,InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1,InChI=1S/C10H12N4O5/c15-1-4-5(2-16)19-9(4)14-3-11-6-7(14)12-10(18)13-8(6)17/h3-5,9,15-16H,1-2H2,(H2,12,13,17,18),InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-13-9(15(18)20-2)5-3-6-10(13)16-11/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-10-6-3-5-9(13(10)16-11)15(18)20-2/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20),InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/p-1,InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18),InChI=1S/C15H12N2O3/c1-20-8-2-3-9-11(6-8)17-13(19)5-4-10-15(17)14(9)12(18)7-16-10/h2-3,6-7,18H,4-5H2,1H3,InChI=1S/C15H12N2O3/c1-10-7-13(18)20-12-4-6-17(15(19)14(10)12)9-11-3-2-5-16-8-11/h2-8H,9H2,1H3,InChI=1S/C12H16N2O3S/c1-17-10-3-4-12-11(7-10)9(8-13-12)5-6-14-18(2,15)16/h3-4,7-8,13-14H,5-6H2,1-2H3,InChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2,InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)14-16-13-7-4-10(18)8-12(13)15(19)17-14/h2-8,18H,1H3,(H,16,17,19),InChI=1S/C15H12N2O3/c1-9-6-15(18)20-14-7-10(2-3-11(9)14)19-13-4-5-17-8-12(13)16/h2-8H,16H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18),InChI=1S/C12H16N2O3S/c15-8-14-11(7-18)12(17)13-6-5-9-1-3-10(16)4-2-9/h1-4,8,11,16,18H,5-7H2,(H,13,17)(H,14,15),InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17),InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18),InChI=1S/C15H12N2O3/c18-15(12-4-2-1-3-5-12)10-11-16-13-6-8-14(9-7-13)17(19)20/h1-11,16H,InChI=1S/C15H12N2O3/c1-2-9-20-11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10,16-17H,9H2,InChI=1S/C12H16N2O3S/c1-13-5-4-10-7-14-12-3-2-9(6-11(10)12)8-18(15,16)17/h2-3,6-7,13-14H,4-5,8H2,1H3,(H,15,16,17),InChI=1S/C15H12N2O3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H,InChI=1S/C15H12N2O3/c18-13(11-7-3-1-4-8-11)16-15(20)17-14(19)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19,20)
268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.08076948400003,268.084792244,268.08076948400003,268.084792244,268.084792244,268.084792244,268.08076948400003,268.084792244,268.088163372,268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.08076948400003,268.08076948400003,268.08399813991,268.08399813991,268.08076948400003,268.084792244,268.084792244,268.084792244,268.08266074791004,268.084792244,268.08076948400003,268.084792244,268.084792244,268.088163372,268.082347632,268.084792244,268.084792244,268.08076948400003,268.088163372,268.088163372,268.08076948400003,268.084792244,268.084792244,268.088163372,268.084792244,268.084792244
CNP0000212,CNP0267452,CNP0228867,CNP0377059,CNP0241535,CNP0177990,CNP0018345,CNP0049127,CNP0160667,CNP0070613,CNP0170999,CNP0189568,CNP0177665,CNP0401534,CNP0104440,CNP0337234,CNP0397965,CNP0363364,CNP0365221,CNP0207830,CNP0127929,CNP0213536,CNP0025716,CNP0040275,CNP0288159,CNP0433634,CNP0247656,CNP0309991,CNP0328349,CNP0076608,CNP0293274,CNP0330846,CNP0415287,CNP0323872,CNP0366981,CNP0394265,CNP0251702,CNP0236254,CNP0237906,CNP0128256,CNP0330061,CNP0408049,CNP0247418,CNP0300743,CNP0259893,CNP0071021
C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C15H12N2O3,C10H12N4O5,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C15H12N2O3,C12H16N2O3S,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C10H12N4O5,C13H10N5O2-,C13H10N5O2-,C10H12N4O5,C15H12N2O3,C15H12N2O3,C15H12N2O3,C12H14NO6-,C15H12N2O3,C10H12N4O5,C15H12N2O3,C15H12N2O3,C12H16N2O3S,C13H11F3N2O,C15H12N2O3,C15H12N2O3,C10H12N4O5,C12H16N2O3S,C12H16N2O3S,C10H12N4O5,C15H12N2O3,C15H12N2O3,C12H16N2O3S,C15H12N2O3,C15H12N2O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770,770
0.9559722172305696,1.0,0.9146230496570661,0.9123656470970765,0.9616384129741382,0.8901256055673598,0.9101923839523135,0.8857857643872393,0.9638383991469243,0.8675787863498364,0.889920780833463,0.8566908528563053,0.878872906795215,0.8543805308922497,0.860653889528129,0.8920522404094283,0.8485738993491752,0.891779002042926,0.8553312735871698,0.8898950029247542,0.8331531018079441,0.8314794873884384,0.8368710012450103,0.834991285957064,0.8273645340127231,0.86545735434685,0.8658421100006822,0.8638460838687881,0.814245073145786,0.8328926312100206,0.8069155956192736,0.8321552711357555,0.8070330272383338,0.8130608702298103,0.8116406023661343,0.8276063348625466,0.7885793742468286,0.7765627133108265,0.7732298564851889,0.7738994764328522,0.7700478385829641,0.7503116287584228,0.7364698736955282,0.7566758653134396,0.6774850811234565,0.6507138262685165
1.0,0.9067062121023556,0.9005463345900613,0.8038592350998556,0.7414100457269439,0.6752370949170837,0.6180460613147079,0.6175198797092872,0.617386434162887,0.617386434162887,0.6065636728633691,0.5955954504432931,0.5115769608584649,0.5109114880752522,0.4641676410596271
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16),InChI=1S/C12H9N3O/c13-12(16)11-10-8(5-6-14-11)7-3-1-2-4-9(7)15-10/h1-6,15H,(H2,13,16),InChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1,InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3,InChI=1S/C12H9N3O/c13-10-2-4-15-7-9-6-14-3-1-8(9)5-11(15)12(10)16/h1-6,13H,7H2,InChI=1S/C12H9N3O/c16-9-1-2-12-10(3-9)11(6-15-12)8-4-13-7-14-5-8/h1-7,15-16H,InChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)/p-1,InChI=1S/C14H12O2/c1-10(15)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h2-9,15H,1H3/p-1,InChI=1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)/p-1,InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)/p-1,InChI=1S/C12H9N3O/c13-7-4-5-8-10(6-7)15-12-9(14-8)2-1-3-11(12)16/h1-6,16H,13H2,InChI=1S/C12H9N3O/c13-7-1-3-9-11(5-7)14-10-4-2-8(16)6-12(10)15-9/h1-6,16H,13H2,InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1,InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/p-1
211.074561908,211.074561908,211.07759604391,211.074561908,211.074561908,211.074561908,211.07243041191,211.07645317191,211.07645317191,211.07645317191,211.074561908,211.074561908,211.07645317191,211.076391748,211.07645317191
CNP0158781,CNP0287687,CNP0055824,CNP0310828,CNP0121127,CNP0196516,CNP0124448,CNP0279229,CNP0055004,CNP0329981,CNP0354975,CNP0374177,CNP0253653,CNP0334543,CNP0259433
C12H9N3O,C12H9N3O,C11H12FO3-,C12H9N3O,C12H9N3O,C12H9N3O,C9H11N2O4-,C14H11O2-,C14H11O2-,C14H11O2-,C12H9N3O,C12H9N3O,C14H11O2-,C11H14ClNO,C14H11O2-
nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C,O=C(N)C1=NC=CC=2C=3C=CC=CC3NC12,O=C([O-])C1=CC=C(OCCCC)C=C1F,N#CC1=NC(=CC(OC)=C1)C2=NC=CC=C2,O=C1C(=N)C=CN2C1=CC=3C=CN=CC3C2,OC=1C=CC=2NC=C(C=3C=NC=NC3)C2C1,O=C([O-])CCC1=CN(C(=O)N(C1=O)C)C,O=C(C=C([O-])C)C=1C=CC=2C=CC=CC2C1,O=C([O-])C=1C=CC(=CC1)C2=CC=C(C=C2)C,O=C([O-])C=1C=CC=CC1C=2C=CC(=CC2)C,OC1=CC=CC2=NC3=CC=C(N)C=C3N=C12,OC=1C=CC2=NC3=CC(N)=CC=C3N=C2C1,O=C([O-])C=1C=CC=CC1CC=2C=CC=CC2,O=C(N(C=1C=CC=CC1)C(C)C)CCl,O=C([O-])C(C=1C=CC=CC1)C=2C=CC=CC2
593,593,593,593,593,593,593,593,593,593,593,593,593,593,593
0.9296196296686494,1.0,0.8337060724071447,0.8300611843746266,0.7725836875747693,0.8397618135532433,0.7110065040766442,0.7176679767969979,0.7253935377520988,0.728483484274906,0.7221819215902545,0.7171439090864808,0.6698252080484093,0.6607560713414875,0.6425722265529281
1.0,0.9752408483092204
InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3,InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13)
202.168127944,202.168127944
CNP0108568,CNP0332652
C10H22N2O2,C10H22N2O2
nan,nan
OC1C(OCC1N)CN(C)CCCC,O=C(OC(C)(C)C)NCCCCCN
192,192
1.0,0.05692905255631368
1.0,0.9654670403907876
InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3,InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13)
202.168127944,202.168127944
CNP0108568,CNP0332652
C10H22N2O2,C10H22N2O2
nan,nan
OC1C(OCC1N)CN(C)CCCC,O=C(OC(C)(C)C)NCCCCCN
209,209
1.0,0.0567525345638945
1.0,0.8841261706422039,0.7387479874555959,0.6666726827576186,0.6319022568063712,0.5019840635950135,0.4751957139771656,0.469190296952742,0.4276740909774327,0.4078806366794805,0.4078806366794805,0.1612451060529758
InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3,InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3,InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21),InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3,InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1,InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3,InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3,InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3,InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28),InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2,InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1
386.0687791,386.0687791,386.070320388,386.0687790999999,386.07038181191,386.074166718,386.07097202000006,386.07097202000006,386.072885936,386.075015408,386.0761125678199,386.06635905191
CNP0196828,CNP0227062,CNP0015414,CNP0380578,CNP0034041,CNP0044427,CNP0203866,CNP0366492,CNP0436228,CNP0285486,CNP0310848,CNP0034821
C18H20Cl2O5,C18H20Cl2O5,C16H19ClN2O5S,C18H20Cl2O5,C19H16NO6S-,C20H19O4PS,C24H15ClO3,C24H15ClO3,C17H23BrO5,C18H14N2O8,C18H14N2O8-2,C14H16N3O8S-
Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3(O)CCCC3,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3CCC(O)C3,O=C(O)C=1C(=NOC1C(NS(=O)(=O)CC(C)C)C)C=2C=CC(Cl)=CC2,O=C1C=C(C)C2C1=C(C)CC(OC(=O)C(Cl)(Cl)C)C3C2OC(=O)C3C,O=C1OC=2C=C(OCC(=O)NC(C(=O)[O-])CSC)C=CC2C=3C=CC=CC13,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)COS(=O)(=O)C3=CC=C(C=C3)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(Cl)=CC4)C2C)C(=C1)C=5C=CC=CC5,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC(Cl)=CC4)C2C(=C1)C=5C=CC=CC5)C,O=C1OCC2OC3(C)CCC(Br)C(C)(C)C3C(OC(=O)C)C=C12,O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)O)=C1,O=C([O-])C1NC(C=C(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)[O-])C1)=C(O)O,O=C(OC1COC(N2N=CC(=S)N=C2[O-])C(OC(=O)C)C1OC(=O)C)C
1034,1034,1034,1034,1034,1034,1034,1034,1034,1034,1034,1034
1.0,0.022068357237520052,0.018162985397204835,0.05196255594895818,0.01713920885508115,0.015645962627482097,0.015781213358263938,0.015737009282559923,0.020461166724731358,0.01569722923540573,0.015729145213300343,0.01259912220555534
1.0,0.9422028328314648,0.899076182895521,0.8634344801712507,0.8218252566018421,0.7019812429648479,0.7019812429648479,0.6831620702681805,0.5269510011497383,0.5167135520189726,0.4309250698708697,0.0628049858030045
InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3,InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3,InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21),InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3,InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1,InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28),InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2,InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3,InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3,InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3,InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1
386.0687790999999,386.0687791,386.070320388,386.0687791,386.07038181191,386.075015408,386.0761125678199,386.074166718,386.07097202000006,386.07097202000006,386.072885936,386.06635905191
CNP0380578,CNP0227062,CNP0015414,CNP0196828,CNP0034041,CNP0285486,CNP0310848,CNP0044427,CNP0203866,CNP0366492,CNP0436228,CNP0034821
C18H20Cl2O5,C18H20Cl2O5,C16H19ClN2O5S,C18H20Cl2O5,C19H16NO6S-,C18H14N2O8,C18H14N2O8-2,C20H19O4PS,C24H15ClO3,C24H15ClO3,C17H23BrO5,C14H16N3O8S-
nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=C(C)C2C1=C(C)CC(OC(=O)C(Cl)(Cl)C)C3C2OC(=O)C3C,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3CCC(O)C3,O=C(O)C=1C(=NOC1C(NS(=O)(=O)CC(C)C)C)C=2C=CC(Cl)=CC2,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3(O)CCCC3,O=C1OC=2C=C(OCC(=O)NC(C(=O)[O-])CSC)C=CC2C=3C=CC=CC13,O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)O)=C1,O=C([O-])C1NC(C=C(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)[O-])C1)=C(O)O,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)COS(=O)(=O)C3=CC=C(C=C3)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(Cl)=CC4)C2C)C(=C1)C=5C=CC=CC5,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC(Cl)=CC4)C2C(=C1)C=5C=CC=CC5)C,O=C1OCC2OC3(C)CCC(Br)C(C)(C)C3C(OC(=O)C)C=C12,O=C(OC1COC(N2N=CC(=S)N=C2[O-])C(OC(=O)C)C1OC(=O)C)C
1053,1053,1053,1053,1053,1053,1053,1053,1053,1053,1053,1053
1.0,0.045563794978137166,0.017402816170655696,0.04629129265514888,0.01685956701490835,0.01585988875958852,0.015916267532798758,0.015236981533308987,0.014364399716420737,0.014308376656691345,0.013703579981020609,0.009853548973080118
1.0,0.9730082455837058,0.9694996844065106,0.9524564655040122,0.9423895283628652,0.9190266733185384,0.9074012517587682,0.8869345329280458,0.8642805035323898,0.8590040602308201,0.8210383746990407,0.8181778709507369,0.8160483800831676,0.8101384143331423,0.8101384143331423,0.7533544065596985,0.745023942974322,0.73333378542979,0.73333378542979,0.7227389253491787,0.7039405122186844,0.6623064019356478
InChI=1S/C27H41NO6/c1-16-11-12-21-19(13-16)14-17(2)20(10-8-6-7-9-18(3)30)27(21,4)25(32)23(26(33)34-5)24(31)22(28)15-29/h6-8,10,14,16,18-22,29-30,32H,9,11-13,15,28H2,1-5H3,InChI=1S/C27H41NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h5-7,16-19,21-24,26,29,31H,8-14H2,1-4H3,(H,32,33),InChI=1S/C27H41NO6/c1-7-14(2)10-15(3)11-17(5)26-16(4)8-9-21(34-26)22-23(30)19(13-28(6)27(22)33)18-12-20(29)25(32)24(18)31/h8,11,13-15,18,20-21,24-26,29-32H,7,9-10,12H2,1-6H3,InChI=1S/C27H41NO6/c1-16-10-17(2)12-19(4)25(31)20(15-28)8-6-7-9-23(21-14-27(21,5)26(32)33)34-24(30)13-22(29)18(3)11-16/h6-8,16-19,21-23,25,29,31H,9-14H2,1-5H3,(H,32,33),InChI=1S/C21H41N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h6,9-12,14-20,25-29H,5,7-8,22-24H2,1-4H3,InChI=1S/C27H41NO6/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)34-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3,InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3,InChI=1S/C28H37N5O2/c1-19-13-28(15-20-14-27(20,2)21(19)16-28)18-30-26(35)23-7-6-8-24-31-22(17-33(23)24)25(34)29-9-12-32-10-4-3-5-11-32/h6-8,17,20-21H,1,3-5,9-16,18H2,2H3,(H,29,34)(H,30,35),InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32),InChI=1S/C27H41NO6/c1-4-5-6-8-22(33-19(2)29)17-25(34-20(3)30)27(12-14-28-15-13-27)18-21-10-11-24(31)26-23(21)9-7-16-32-26/h10-11,22,25,28,31H,4-9,12-18H2,1-3H3,InChI=1S/C27H41NO6/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-9-20(29)24-21(32-26(6,7)34-24)13-22(30)33-27(18,23)25(31)28-19/h11-12,14,17-21,23-24,29H,8-10,13H2,1-7H3,(H,28,31),InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3,InChI=1S/C28H37N5O2/c1-30(2)22-10-8-20(9-11-22)19-32-16-15-25-27(32)28(35)29-18-23(31(25)3)12-13-26(34)33-17-14-21-6-4-5-7-24(21)33/h4-11,23,25,27H,12-19H2,1-3H3,(H,29,35),InChI=1S/C28H37N5O2/c1-20(2)16-24-23-7-5-8-26-27(23)21(18-33(26)19-22-6-3-4-9-29-22)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,18,20,24-25,31H,10-17,19H2,1-2H3,(H,30,34),InChI=1S/C28H37N5O2/c1-20(2)16-24-23-4-3-5-26-27(23)22(19-33(26)18-21-6-8-29-9-7-21)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,19-20,24-25,31H,10-18H2,1-2H3,(H,30,34),InChI=1S/C28H37N5O2/c1-30-24(12-13-26(34)32-18-16-31(17-19-32)23-10-6-3-7-11-23)20-29-28(35)27-25(30)14-15-33(27)21-22-8-4-2-5-9-22/h2-11,24-25,27H,12-21H2,1H3,(H,29,35),InChI=1S/C28H37N5O2/c1-21(34)22-7-9-25(10-8-22)30-28(35)29-18-27-17-23-11-12-33(27)20-24(23)19-31-13-15-32(16-14-31)26-5-3-2-4-6-26/h2-10,23-24,27H,11-20H2,1H3,(H2,29,30,35),InChI=1S/C27H41NO6/c1-3-18(14-29)28-16-25-9-4-19(30)13-26(25,32)10-6-22-21(25)5-8-24(2)20(7-11-27(22,24)33)17-12-23(31)34-15-17/h12,16,18-22,29-30,32-33H,3-11,13-15H2,1-2H3,InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3,InChI=1S/C28H37N5O2/c1-20(2)25-16-23(21(3)15-24(25)19-31-28(35)22-7-6-9-29-18-22)17-27(34)33-13-11-32(12-14-33)26-8-4-5-10-30-26/h4-10,15,18,20,23-25H,11-14,16-17,19H2,1-3H3,(H,31,35),InChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35),InChI=1S/C28H37N5O2/c1-20(2)25-17-23(21(3)16-24(25)19-31-28(35)22-7-10-29-11-8-22)18-27(34)33-14-12-32(13-15-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3,(H,31,35)
475.293388032,475.293388032,475.29338803200005,475.293388032,475.300598652,475.293388032,475.3005986519999,475.294725424,475.293388032,475.293388032,475.293388032,475.29338803200005,475.294725424,475.294725424,475.294725424,475.294725424,475.294725424,475.29338803200005,475.29338803200005,475.294725424,475.294725424,475.294725424
CNP0087153,CNP0255653,CNP0337698,CNP0240014,CNP0287340,CNP0315582,CNP0148603,CNP0286234,CNP0198786,CNP0098184,CNP0396165,CNP0320812,CNP0382021,CNP0014134,CNP0343120,CNP0299255,CNP0011135,CNP0368809,CNP0385287,CNP0078309,CNP0015562,CNP0200188
C27H41NO6,C27H41NO6,C27H41NO6,C27H41NO6,C21H41N5O7,C27H41NO6,C21H41N5O7,C28H37N5O2,C27H41NO6,C27H41NO6,C27H41NO6,C27H41NO6,C28H37N5O2,C28H37N5O2,C28H37N5O2,C28H37N5O2,C28H37N5O2,C27H41NO6,C27H41NO6,C28H37N5O2,C28H37N5O2,C28H37N5O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(OC)C(C(=O)C(N)CO)=C(O)C1(C)C(C=CC=CCC(O)C)C(=CC2CC(C)CCC21)C,N#CC1=CC=CCC(OC(=O)CC(O)C(C)CC(C)CC(C)CC(C)C1O)C2CCC2C(=O)O,O=C1C(=C(O)C(=CN1C)C2CC(O)C(O)C2O)C3OC(C(=CC3)C)C(=CC(C)CC(C)CC)C,N#CC1=CC=CCC(OC(=O)CC(O)C(C)CC(C)CC(C)CC(C)C1O)C2CC2(C(=O)O)C,OC1C(OC2OC(=CCC2N)C(NC)C)C(N)CC(N)C1OC3OCC(O)(C)C(NC)C3O,O=C1OC(C(=CC=2N=C(OC2)C)C)CC=C(C)CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C,OC1C(OC2OC(=CCC2N)CN)C(N)CC(NCC)C1OC3OCC(O)(C)C(NC)C3O,O=C(NCCN1CCCCC1)C=2N=C3C=CC=C(C(=O)NCC45CC(=C)C(C4)C6(C)CC6C5)N3C2,O=C1NC2=CC(O)=CC(=C2)CC(C)CC(OC)C(O)C(C=C(C)C(O)C(OC)CCC=C1C)C,O=C(OC(CCCCC)CC(OC(=O)C)C1(CC2=CC=C(O)C=3OCCCC32)CCNCC1)C,O=C1OC23C(=O)NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)C4OC(OC4C1)(C)C)C)C,O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CN(CC)CC,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)N(C)C)C12)CCC(=O)N4C=5C=CC=CC5CC4,O=C(NCCN1CCOCC1)C2NC(C=3C=CC=C4C3C(=CN4CC5=NC=CC=C5)C2)CC(C)C,O=C(NCCN1CCOCC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,O=C(N1CCN(C=2C=CC=CC2)CC1)CCC3N(C)C4CCN(CC=5C=CC=CC5)C4C(=O)NC3,O=C(NC1=CC=C(C=C1)C(=O)C)NCC2N3CCC(C2)C(CN4CCN(C=5C=CC=CC5)CC4)C3,O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C=NC(CO)CC)C4CCC23C,O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C=NC(C)(C)CO)C4CCC23C,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C=4C=NC=CC4,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C4=NC=CC=C4,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C=4C=CN=CC4
1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415
1.0,0.012092304783765452,0.011963570257937808,0.01194585794658944,0.011668877588090308,0.011636243687498271,0.01144705594469559,0.011339162540265702,0.01129386386345766,0.011167931003654192,0.01149552114442259,0.011266248080958522,0.010980176107414178,0.010857248889207778,0.010859700899554844,0.010662857299566002,0.01049593240081298,0.011224351816155768,0.01113491572643236,0.01049152257401244,0.010382901425559615,0.010057440636102699
1.0,0.999263672527983,0.9214703490476504,0.9211130882038412,0.8814812594932857,0.8702764891727622,0.8691926880485628,0.7453394425072103,0.6052780484580532,0.5731590191271682,0.5180857639808658,0.4582913615924663,0.4496949817200373,0.4482275187987807,0.3793860418879678
InChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1,InChI=1S/C27H42N2O5/c1-16(2)13-22(25(32)33)28-24(31)15-34-29-18-9-11-26(3)17(14-18)5-6-19-20-7-8-23(30)27(20,4)12-10-21(19)26/h14,16,19-23,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1,InChI=1S/C27H42N2O5/c1-16(2)23(24(31)32)28-22(30)15-34-29-18-8-11-25(3)17(14-18)6-7-19-20(25)9-12-26(4)21(19)10-13-27(26,5)33/h14,16,19-21,23,33H,6-13,15H2,1-5H3,(H,28,30)(H,31,32)/p-1,InChI=1S/C27H40FN3O3/c1-17(25(33)31-14-5-4-6-15-31)21-10-12-27(3)13-11-22(18(2)23(27)24(21)32)30-26(34)29-20-9-7-8-19(28)16-20/h7-9,16-18,21-24,32H,4-6,10-15H2,1-3H3,(H2,29,30,34),InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-27-31-32-28(35-27)22-7-10-29-11-8-22)21(3)16-24(25)19-33-12-14-34(15-13-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1,InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3,InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-26-31-32-27(35-26)22-8-5-4-6-9-22)21(3)16-24(25)19-33-12-14-34(15-13-33)28-29-10-7-11-30-28/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1,InChI=1S/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(33-7)21-22(28(19,20)6)24(32)29-23(21)31/h16-20,23,31H,8-14H2,1-7H3,(H,29,32),InChI=1S/C26H40N4O4/c1-3-20-19-30(26(33)28-23-10-8-9-22(17-23)25(32)34-4-2)15-11-21(20)18-24(31)27-12-16-29-13-6-5-7-14-29/h8-10,17,20-21H,3-7,11-16,18-19H2,1-2H3,(H,27,31)(H,28,33)/p+1,InChI=1S/C28H43NO5/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28,32H,6,11,14-15,29H2,1-5H3,(H,30,31),InChI=1S/C26H40N4O4/c31-24-9-6-16-30(26(33)27-21-7-2-1-3-8-21)19-23(24)28-25(32)20-10-12-22(13-11-20)34-18-17-29-14-4-5-15-29/h10-13,21,23-24,31H,1-9,14-19H2,(H,27,33)(H,28,32)/p+1,InChI=1S/C26H40N4O4/c1-5-34-15-24(33)19-8-9-23(13-28-3)10-11-30(22(27)29-4)14-25(23)17-7-6-16(2)26(19,25)18(12-17)20(24)21(31)32/h11,16-17,19,28,33H,5-10,12-15H2,1-4H3,(H2-,27,29,31,32)/p+1,InChI=1S/C28H43NO5/c1-16(2)26-28(8,34-26)25(31)20(6)15-19(5)14-18(4)13-17(3)11-12-22-21(7)23(30)24(32-9)27(29-22)33-10/h11,14-16,20,25-26,31H,12-13H2,1-10H3,(H,29,30),InChI=1S/C28H43NO5/c1-17(2)25-28(7,34-25)26(32-9)20(5)16-19(4)13-11-12-18(3)14-15-22-21(6)23(30)24(31-8)27(29-22)33-10/h11,13-14,16-17,20,25-26H,12,15H2,1-10H3,(H,29,30),InChI=1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3
473.30209599191,473.30209599191,473.30209599191,473.30537036,473.30233622409,473.314123476,473.3023362240901,473.314123476,473.31223221209007,473.314123476,473.31223221209,473.31223221209,473.314123476,473.314123476,473.314123476
CNP0117348,CNP0058511,CNP0067630,CNP0045831,CNP0059637,CNP0388415,CNP0055062,CNP0436034,CNP0058291,CNP0255545,CNP0043567,CNP0120934,CNP0126574,CNP0376474,CNP0114953
C27H41N2O5-,C27H41N2O5-,C27H41N2O5-,C27H40FN3O3,C28H37N6O+,C28H43NO5,C28H37N6O+,C28H43NO5,C26H41N4O4+,C28H43NO5,C26H41N4O4+,C26H41N4O4+,C28H43NO5,C28H43NO5,C28H43NO5
nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)C(C)CC,O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)CC(C)C,O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1)C(C)C,O=C(NC=1C=CC=C(F)C1)NC2CCC3(C)CCC(C(O)C3C2C)C(C(=O)N4CCCCC4)C,N=1N=C(OC1C=2C=CN=CC2)CC3C(=CC(C[NH+]4CCN(C5=NC=CC=C5)CC4)C(C3)C(C)C)C,O=C1C(=C(O)C(=CN1C)C2(O)CCC(=O)CC2)C3OC(C(=CC(C)CC(C)CC)C)C(C)CC3,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(C[NH+]4CCN(C5=NC=CC=N5)CC4)C(C3)C(C)C)C,O=C1NC(O)C2=C1C3(C)C(OC(=O)C)CC4C5(C)CCCC(C)(C)C5CCC4(C)C3CC2OC,O=C(OCC)C=1C=CC=C(C1)NC(=O)N2CCC(CC(=O)NCC[NH+]3CCCCC3)C(C2)CC,O=C(O)CC1OC(C=CC2C(C=CC(C=C(C)C3OC(C(=CC3)C)CC)C)C2C)C(O)C(N)C1,O=C(NC1CN(C(=O)NC2CCCCC2)CCCC1O)C3=CC=C(OCC[NH+]4CCCC4)C=C3,O=C([O-])C1=C2CC3CCC(C)C24C(CCC5(CC=[N+](C(=N)NC)CC354)C[NH2+]C)C1(O)COCC,OC=1C(OC)=C(N=C(C1C)CC=C(C)CC(=CC(=CC(C)C(O)C2(OC2C(C)C)C)C)C)OC,OC=1C(OC)=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(OC)C2(OC2C(C)C)C)C)OC,O=C(OC1CCC(NC1C)CCCCCCCCCCC(=O)C)C=CC2=CC=C(O)C(OC)=C2
1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475
1.0,0.018973781309191768,0.01822405710878796,0.017737927402382746,0.017390531367320983,0.01751616364432814,0.017263093239141318,0.0173702055741692,0.014846558338855197,0.017752785354954156,0.014023375864445475,0.014534295445623676,0.013758350243397983,0.013785911382011618,0.013097368336321523
1.0,0.9311604817185032,0.9216320817236718,0.9203728506117368,0.8889081727530316,0.8809874703454896,0.8731805018192055,0.8598817939950045,0.8470357422411354,0.8406888316501925,0.8177700566121155,0.816346908826585,0.8127510841657448,0.8074103994714168,0.7975854171562133,0.7914587232479865,0.7063296198182288,0.7063025876743136,0.7063010444134604,0.6856399523711443,0.6677418784605245,0.6417922053173188,0.637638589527782,0.5558026318312492,0.5518168447594809,0.5370645032721402,0.5370645032721402,0.513921197493227,0.3936954343484362,0.343383112927739,0.3382501404219333
InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21),InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20),InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21),InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20),InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21),InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3,InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2,InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2,InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1,InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18),InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3,InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3,InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3,InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3,InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3,InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3,InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20),InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3,InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3,InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H,InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1
283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.135447912,283.135447912,283.13396804791006,283.135447912,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.133906624,283.136099544,283.136099544,283.136099544,283.132076784,283.136099544,283.13018552009004
CNP0310655,CNP0382239,CNP0373844,CNP0333616,CNP0256966,CNP0231235,CNP0274203,CNP0192515,CNP0353848,CNP0073675,CNP0362771,CNP0007640,CNP0007708,CNP0086001,CNP0358049,CNP0407948,CNP0400343,CNP0271524,CNP0379587,CNP0261539,CNP0368413,CNP0010703,CNP0164818,CNP0121264,CNP0238339,CNP0050716,CNP0127762,CNP0264654,CNP0343493,CNP0171350,CNP0027441
C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C13H21N3O2S,C13H21N3O2S,C18H19O3-,C13H21N3O2S,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C15H22ClNO2,C21H17N,C21H17N,C21H17N,C16H17N3O2,C21H17N,C14H15N6O+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(N)C(=NO)CC1=CNC=2C(=CC=CC12)C=CC(=C)C,O=C(NCCCO)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,O=C(NC1=CC=C(C=C1)N(NC=2C=CC=CC2)C(=O)C)C,N=C(O)C1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1C(=CC)NC(=O)C(N1C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N(C1=CC)C)CC2=CNC=3C=CC=CC32,O=C(N)C1=CC2(O)C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1NCC(=O)N2C1CC=3C=4C=CC=CC4NC3C2(C)C,O=C(NCC=1OC=CC1)C(N)CC2=CNC=3C=CC=CC32,O=C(N)C=1C=CC=CC1NC(=O)NCCC=2C=CC=CC2,[O-][N+]1=C(NC(C)(C)C1(O)C=2C=CC=CC2)C=3C=NC=CC3,OC1CN(CC2=NC(=CS2)C3(O)CCNCC3)CC1,OC1(C=2N=C(SC2)CN3CCOCC3)CCNCC1,O=C([O-])C1C=2C(=CC=CC2C3CCC4(O)C(=C)CC13C4)C,O=C1NC2CSC(CCCCC(=O)NC3CC3)C2N1,O=C1NC2(NC(=O)C1C(C3=CN(C=4C=CC=CC43)C)C2)C,O=C1N(C(=O)C(N2CC=3NC=4C=CC=CC4C3CC2)C1)C,O=C1N2CCC=3C=4C=CC=CC4NC3C2(C(=O)N(C)C1)C,O=C1N2C(C=3NC=4C=CC=CC4C3CC2C(=O)N(C)C1)C,O=C1C=2NC3=CC=C(C=C3C2N=CN1CC4OCCC4)C,O=C1N(C(=O)C2N1CC=3NC=4C=CC=CC4C3C2)CCC,N=1N=C(OC1C)C2CN(CC=3OC=4C=CC=CC4C3)CC2,O=C1NC(C(=O)N2CCCC12)CC3=CNC=4C=CC=CC43,O=C1C(OC)=CC=2C=CN=C3C(=CN=C1C32)NCC(C)C,O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl,C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=C4C=CC(=CN4C3)C,C=1C=CC(=CC1)C2=CC=C(C=C2)C=3C=C4C=C(C=CN4C3)C,C(=NC1=CC=C(C=C1)C)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C4CC4,N=1C(=CC=CC1C=CC=2C=CC=CC2)C=CC=3C=CC=CC3,N=1C=CN(C1)C=2N=CC(=CC2)C3=NOC(=N3)C4CCC[NH2+]4
380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380
1.0,0.0090040852669505,0.009016500193713469,0.008895496071133283,0.008764741839737262,0.008711339121687063,0.008700075844006916,0.008605137605430638,0.008581913270572311,0.008912080240531911,0.008468967684182099,0.008383615946534528,0.008423206470004382,0.008467042501234204,0.008263594666949313,0.008372049772428036,0.007865883971019743,0.007853494196651769,0.007849715940593251,0.007907370983948371,0.007661803400005669,0.00755842733342747,0.007594753139620686,0.007394472528399117,0.007609566295877566,0.006997896397320541,0.0070027177729167405,0.0069939785286327345,0.006339831852119675,0.006087277043816801,0.006109547147476601
1.0,0.8955762352264243,0.875550041621267,0.87215419397349,0.87215419397349,0.8573776506459357,0.8461350121388556,0.8461350121388556,0.8037972768562771,0.7978742646961061,0.7795539649959362,0.7391722213690081,0.7391722213690081,0.7391722213690081,0.721489431011513,0.7177705974235544,0.7165812754358867,0.7165812754358867,0.6933826873538584,0.6767045702376633,0.6696606815357661,0.6683262764976836,0.6683262764976836,0.6683262764976836,0.6683262764976836,0.6554368651063623,0.6487345702455218,0.6388447525457382,0.6382478219651785,0.6372993944442727,0.6332379545702589,0.6212176988384515,0.6201361156281336,0.6151002797656818,0.5768228478148377,0.5640988980405931,0.5640988980405931,0.5545299779035165,0.5452160325184557,0.5406810250748483,0.5376350557060982,0.5283705636206333,0.5103210964205277,0.4984069052858632,0.4913589878544187,0.4432775761835704,0.4399680405305862,0.4221692912725668,0.4219322319773104,0.4060462503984004,0.3900482330587973,0.3562231207910423,0.2174684465249919,0.2084172688063453,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1,InChI=1S/C15H19ClO3/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-15,17H,2,7-9H2,InChI=1S/C15H19ClO3/c1-2-3-4-7-12-14-10-15(18-12)13(19-14)9-11(17)6-5-8-16/h1,3-6,11-15,17H,7-10H2,InChI=1S/C10H18O9/c11-2-5-7(15)8(16)9(17)10(19-5)18-3-4(12)1-6(13)14/h4-5,7-12,15-17H,1-3H2,(H,13,14),InChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14),InChI=1S/C16H14N2O3/c19-15-6-5-12(16(20)21)10-18(15)8-7-11-9-17-14-4-2-1-3-13(11)14/h1-6,9-10,17H,7-8H2,(H,20,21),InChI=1S/C11H14N4O5/c1-11(2,3)13-10(16)12-7-4-8(14(17)18)6-9(5-7)15(19)20/h4-6H,1-3H3,(H2,12,13,16),InChI=1S/C11H14N4O5/c1-3-7(2)12-11(16)13-8-4-9(14(17)18)6-10(5-8)15(19)20/h4-7H,3H2,1-2H3,(H2,12,13,16),InChI=1S/C10H18O9/c1-10(17,9(15)16)3-18-8-7(14)6(13)5(12)4(2-11)19-8/h4-8,11-14,17H,2-3H2,1H3,(H,15,16),InChI=1S/C16H14N2O3/c1-12(19)17-15-10-9-14(16(11-15)18(20)21)8-7-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,19),InChI=1S/C15H19ClO3/c1-13(2)7-9(17)6-10-12(18)19-14(3)4-5-15(10,13)8-11(14)16/h6,11H,4-5,7-8H2,1-3H3,InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-2-18-10(7(15)5(3)13)19-8-6(14)4(12)1-17-9(8)16/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-3-5(13)6(14)10(18-3)19-8-4(2-12)17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20),InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3,InChI=1S/C16H14N2O3/c1-2-21-16-7-6-12(10-15(16)18(19)20)13-9-14-5-3-4-8-17(14)11-13/h3-11H,2H2,1H3,InChI=1S/C10H18O9/c11-1-4(13)7(15)5(14)3-18-10-9(17)8(16)6(2-12)19-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(14)9(5(15)2-12)19-10-8(17)7(16)6(3-13)18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13),InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h2,4-11,13-17H,1,3H2,InChI=1S/C10H18O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-16H,1-2H2,InChI=1S/C13H15FN2O4/c14-7-2-1-3-8(4-7)16-13(17)20-10-6-19-11-9(15)5-18-12(10)11/h1-4,9-12H,5-6,15H2,(H,16,17),InChI=1S/C16H14N2O3/c1-2-21-15(19)9-14-16(20)18-13-8-11-6-4-3-5-10(11)7-12(13)17-14/h3-8H,2,9H2,1H3,(H,18,20),InChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3,InChI=1S/C16H14N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-5,7,9,19H,6,8H2,1H3,InChI=1S/C16H14N2O3/c1-18-13-5-3-2-4-12(13)17-16(18)9-15(21)11-7-6-10(19)8-14(11)20/h2-8,19-20H,9H2,1H3,InChI=1S/C16H14N2O3/c17-11-7-5-10(6-8-11)14(19)9-16(21)12-3-1-2-4-13(12)18-15(16)20/h1-8,21H,9,17H2,(H,18,20),InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3,InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C16H14N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-7,13H,8H2,1-2H3,InChI=1S/C16H14N2O3/c1-20-13-6-2-5-12-8-14(21-15(12)13)16(19)18-10-11-4-3-7-17-9-11/h2-9H,10H2,1H3,(H,18,19),InChI=1S/C16H14N2O3/c1-20-13-7-4-5-11-9-14(21-15(11)13)16(19)18-10-12-6-2-3-8-17-12/h2-9H,10H2,1H3,(H,18,19),InChI=1S/C11H14N4O5/c1-19-2-5-7(16)8(17)11(20-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C16H14N2O3/c19-12-6-4-11(5-7-12)18-16(20)10-21-15-3-1-2-14-13(15)8-9-17-14/h1-9,17,19H,10H2,(H,18,20),InChI=1S/C16H14N2O3/c1-19-13-7-10-12(8-14(13)20-2)21-9-11-16(10)17-15-5-3-4-6-18(11)15/h3-8H,9H2,1-2H3,InChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3,InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3,InChI=1S/C16H14N2O3/c1-17-11-8-7-10(14(17)19)12-13(11)16(21)18(15(12)20)9-5-3-2-4-6-9/h2-8,10-13H,1H3,InChI=1S/C16H14N2O3/c1-21-14-9-5-4-8-13(14)17-10-18-15(19)11-6-2-3-7-12(11)16(18)20/h2-9,17H,10H2,1H3,InChI=1S/C16H14N2O3/c1-10-17-15-8-5-12(19)9-14(15)16(20)18(10)11-3-6-13(21-2)7-4-11/h3-9,19H,1-2H3,InChI=1S/C16H14N2O3/c17-8-9-21-13-6-7-14(16(19)11-13)15(18-20)10-12-4-2-1-3-5-12/h1-7,11,19-20H,9-10H2,InChI=1S/C16H14N2O3/c1-8-4-12(19)17(3)14-10(8)6-11-9(2)5-13(20)18-7-21-16(14)15(11)18/h4-6H,7H2,1-3H3,InChI=1S/C16H14N2O3/c19-15-16(20,12-8-4-5-9-13(12)17-15)10-14(18-21)11-6-2-1-3-7-11/h1-9,20-21H,10H2,(H,17,19),InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16),InChI=1S/C16H14N2O3/c1-19-13-8-6-11(7-9-13)15-17-16(21-18-15)12-4-3-5-14(10-12)20-2/h3-10H,1-2H3,InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,InChI=1S/C15H23Br/c1-6-11(2)7-9-13-12(3)8-10-14(16)15(13,4)5/h6-7,13-14H,1,3,8-10H2,2,4-5H3,InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h5,7,13H,6,8-10H2,1-4H3,InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3,InChI=1S/C15H23Br/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12-14H,1,3,5-9H2,2,4H3,InChI=1S/C15H23Br/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14H,3,5-7H2,1-2,4H3,InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h5,12-14H,1,6-9H2,2-4H3,InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-14H,1,3,5-9H2,2,4H3
282.09831081191,282.10227214800005,282.10227214800005,282.095082156,282.095082156,282.100442308,282.09641954800003,282.09641954800003,282.095082156,282.100442308,282.10227214800005,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.100442308,282.100442308,282.100442308,282.095082156,282.095082156,282.095082156,282.095082156,282.096419548,282.095082156,282.095082156,282.10158518000003,282.100442308,282.096419548,282.100442308,282.100442308,282.100442308,282.096419548,282.09641954800003,282.096419548,282.100442308,282.100442308,282.100442308,282.096419548,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.097288576,282.100442308,282.100442308,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005
CNP0062144,CNP0018431,CNP0225488,CNP0164354,CNP0318799,CNP0111026,CNP0255676,CNP0310332,CNP0141457,CNP0057752,CNP0213309,CNP0148798,CNP0187943,CNP0250193,CNP0129435,CNP0106592,CNP0232787,CNP0237279,CNP0132370,CNP0187642,CNP0369243,CNP0148893,CNP0162810,CNP0218383,CNP0282480,CNP0027629,CNP0215109,CNP0202799,CNP0010528,CNP0279508,CNP0068308,CNP0240789,CNP0039353,CNP0365641,CNP0002345,CNP0193987,CNP0348864,CNP0373763,CNP0204946,CNP0300618,CNP0268094,CNP0171068,CNP0180160,CNP0277596,CNP0319118,CNP0197350,CNP0352815,CNP0119492,CNP0397788,CNP0304675,CNP0315931,CNP0109793,CNP0371295,CNP0038428,CNP0113468,CNP0181307,CNP0281312,CNP0429220,CNP0433883,CNP0435065,CNP0436643
C13H16NO6-,C15H19ClO3,C15H19ClO3,C10H18O9,C10H18O9,C16H14N2O3,C11H14N4O5,C11H14N4O5,C10H18O9,C16H14N2O3,C15H19ClO3,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C16H14N2O3,C16H14N2O3,C16H14N2O3,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C11H14N4O5,C10H18O9,C10H18O9,C13H15FN2O4,C16H14N2O3,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C11H14N4O5,C11H14N4O5,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C12H18N4S2,C16H14N2O3,C16H14N2O3,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indolonaphthyridine alkaloids,nan,Pyrrolidines,nan,nan,nan,Quinolines and derivatives,nan,nan,Azoles,Phenol ethers,nan,nan,nan,nan,nan,nan,nan
O=C([O-])C1=CC=C(C=C1)NC2OC(C)C(O)C(O)C2O,ClC(C=C)C(O)CC1OC2CC1OC2CC=CC#C,ClCC=CC(O)CC1OC2CC1OC2CC=CC#C,O=C(O)CC(O)COC1OC(CO)C(O)C(O)C1O,O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)CO,O=C(O)C=1C=CC(=O)N(C1)CCC2=CNC=3C=CC=CC32,O=C(NC=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-])NC(C)(C)C,O=C(NC=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-])NC(C)CC,O=C(O)C(O)(C)COC1OC(CO)C(O)C(O)C1O,O=C(NC1=CC=C(C=CC=2C=CC=CC2)C(=C1)[N+](=O)[O-])C,O=C1OC2(C)CCC3(C1=CC(=O)CC3(C)C)CC2Cl,OCC1OC(OCC2OC(O)C(O)C2O)C(O)C1O,OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O,OCC1OC(O)C(OC2OC(CO)C(O)C2O)C1O,OC1OCC(O)C(O)C1OC2OCC(O)C(O)C2O,OCC1OC(OC2C(O)COC(O)C2O)C(O)C1O,OCC1OC(OC2C(O)C(O)OC2CO)C(O)C1O,O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(OC)C,O=C(OC)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(O)C,O=[N+]([O-])C=1C=C(C=CC1OCC)C=2C=C3C=CC=CN3C2,O=CC(O)C(O)C(O)COC1OC(CO)C(O)C1O,O=CC(O)C(O)C(OC1OCC(O)C(O)C1O)CO,O=CC(O)C(OC1OCC(O)C(O)C1O)C(O)CO,O=CC(O)C(OC1OC(CO)C(O)C1O)C(O)CO,O=C1C=2N=CN(C2N=CNC1)C3OC(CO)C(O)C3O,O=CC(OC1OCC(O)C(O)C1O)C(O)C(O)CO,OC1OC(COC2OCC(O)C(O)C2O)C(O)C1O,O=C(OC1COC2C1OCC2N)NC=3C=CC=C(F)C3,O=C(OCC)CC1=NC=2C=C3C=CC=CC3=CC2NC1=O,O=C1C=CC2=C(N=NN2C)N1C3OC(CO)C(O)C3O,O=C1N2C=3C=C(OC)C=CC3C=4C=CN=C(C42)CC1CO,O=C(C1=CC=C(O)C=C1O)CC2=NC=3C=CC=CC3N2C,O=C1NC=2C=CC=CC2C1(O)CC(=O)C3=CC=C(N)C=C3,O=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O,OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC,OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O,O=C1C(=O)CC2C3=C(C=CN2C)C4=CC=C(OC)C=C4N13,O=C(NCC=1C=NC=CC1)C=2OC=3C(OC)=CC=CC3C2,O=C(NCC1=NC=CC=C1)C=2OC=3C(OC)=CC=CC3C2,OC1=NC=NC2=C1N=CN2C3OC(COC)C(O)C3O,O=C(NC1=CC=C(O)C=C1)COC2=CC=CC=3NC=CC23,N1=C2C=CC=CN2C3=C1C4=CC(OC)=C(OC)C=C4OC3,O=C1N2C=3C=CC=CC3C=4C=CN=C(C42)C(OC)C1OC,O=C1N2C=3C=C(OC)C(OC)=CC3C=4C=CN=C(C42)CC1,O=C1N(C=2C=CC=CC2)C(=O)C3C4C=CC(C(=O)N4C)C13,O=C1C=2C=CC=CC2C(=O)N1CNC=3C=CC=CC3OC,O=C1C=2C=C(O)C=CC2N=C(N1C3=CC=C(OC)C=C3)C,N#CCOC1=CC=C(C(O)=C1)C(=NO)CC=2C=CC=CC2,O=C1C=C(C=2C=C3C(=CC(=O)N4C3=C(OC4)C2N1C)C)C,O=C1NC=2C=CC=CC2C1(O)CC(=NO)C=3C=CC=CC3,N=C(SCCC1=CC=CC(=C1)CCSC(=N)N)N,N=1OC(=NC1C=2C=CC(OC)=CC2)C=3C=CC=C(OC)C3,N=1N=C(OC1C=2C=CC(OC)=CC2)C=3C=CC(OC)=CC3,BrC1CCC(=C)C(CC=C(C=C)C)C1(C)C,BrC1CC=C(C)C2(CC=C(C)CC2)C1(C)C,BrC1CCC(=C)C2(CC=C(C)CC2)C1(C)C,BrC1CC(C(=C)C)CC2C(=C)CCCC12C,BrC1CCC(=C)C2C3C(CC12C)C3C(C)C,BrC1CC=C(C)C2CC(C(=C)C)CCC12C,BrC1CCC(=C)C2CC(C(=C)C)CCC12C
382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382
1.0,0.004854835591279899,0.004802108080310052,0.004784096795628149,0.004783443263021227,0.005342983822084826,0.004751455219588143,0.004767042664723661,0.004602526966098004,0.00469549767829025,0.004560567413544094,0.004425554347279182,0.004424202424705642,0.004422618405064122,0.00438120698122649,0.0043687702411959834,0.004365325271601917,0.004368359580793802,0.004762351439807438,0.004706259087135007,0.004405272929812753,0.004254003080107424,0.004255762831930672,0.0042550899005534765,0.004257091148432213,0.004307276829744624,0.004203678044312283,0.004163623016770987,0.004221480779820623,0.004475764445351982,0.00423396380178567,0.004591524263478462,0.004342765421765124,0.004299258734574333,0.004108973821625803,0.0040581936188856926,0.004056492541262837,0.0043283151951421465,0.00413023325571896,0.00411551834855804,0.003986211397648599,0.004086891701380497,0.00394012485223149,0.004202296946978556,0.004258566321032394,0.003773736884882812,0.0037471949476037157,0.0037454948767794535,0.0037885581237420782,0.0037820413748313603,0.003686403071852087,0.003526854105619294,0.0030984625945347727,0.003075003918974228,0.0025178626041410957,0.002508808885655946,0.0025132868908697547,0.0025130895432730962,0.002513026300507299,0.0025113053601616593,0.0025130895432730962
1.0,0.9708439449332724,0.9702661474307716,0.9538258985552692,0.9469770467398798,0.9434120623426134,0.9333695722166706,0.9168305344290476,0.9168305344290476,0.8829829896335843,0.8695526764445811,0.8467540488279458,0.8386873963381025,0.8116929635141242,0.7841156798938782,0.7810677664313576,0.7715771664059746,0.7681385325833491,0.7676710598900437,0.7676710598900437,0.7625791110561948,0.7625791110561948,0.6877518047836194,0.685879951227153,0.5168963906711022,0.432658101024487,0.4185441647350673,0.4033079183527562,0.3980569357197818,0.3079380633199273,0.3036185871212403,0.3036185871212403,0.3005073913811432,0.2082208604696848,0.1310566192229006
InChI=1S/C33H32O8/c1-38-26-16-25-22(14-24(35)32(41-25)23-15-27(39-2)31(37)33(40-3)30(23)36)28-19(11-17-7-5-4-6-8-17)12-18-13-20(34)9-10-21(18)29(26)28/h4-10,13,15-16,19,24,32,34-37H,11-12,14H2,1-3H3,InChI=1S/C26H36O13/c1-25(8-15(28)12-6-7-37-11-12)14-5-3-4-13(22(32)36-2)18(14)16(9-26(25,35)24(33)34)38-23-21(31)20(30)19(29)17(10-27)39-23/h6-7,11,14-17,19-21,23,27-31,35H,3-5,8-10H2,1-2H3,(H,33,34),InChI=1S/C26H36O13/c1-2-3-4-5-10-35-24-22(32)21(31)20(30)18(39-24)12-36-25-23(33)26(34,14-38-25)13-37-19(29)9-7-15-6-8-16(27)17(28)11-15/h3-4,6-9,11,18,20-25,27-28,30-34H,2,5,10,12-14H2,1H3,InChI=1S/C32H32N2O7/c1-2-3-4-5-6-7-8-11-14-17-26(37)33-23-22-32(40,31-30(41-31)29(23)39)21-16-13-10-9-12-15-18-27(38)34-28-24(35)19-20-25(28)36/h2-18,21-22,30-31,35,40H,19-20H2,1H3,(H,33,37)(H,34,38),InChI=1S/C28H32N2O10/c1-4-13-15(9-19-22-16(10-21(32)30(19)2)14-7-5-6-8-18(14)29-22)17(26(36)37-3)12-38-27(13)40-28-25(35)24(34)23(33)20(11-31)39-28/h4-8,10,12-13,15,20,23-25,27-29,31,33-35H,1,9,11H2,2-3H3,InChI=1S/C34H28N4O4/c1-2-42-23-18-16-22(17-19-23)35-32(39)25-13-7-9-15-28(25)38-33(40)29-20-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)21-10-4-3-5-11-21/h3-19,29,31,36H,2,20H2,1H3,(H,35,39),InChI=1S/C28H32N2O10/c1-3-12-14-8-18-21-15(13-6-4-5-7-17(13)30-21)9-19(29-18)26(35)37-11-20-22(31)23(32)24(33)28(39-20)40-27(12)38-10-16(14)25(34)36-2/h3-7,10,12,14,18-20,22-24,27-33H,1,8-9,11H2,2H3,InChI=1S/C34H28N4O4/c1-42-23-17-15-21(16-18-23)20-35-32(39)25-12-6-8-14-28(25)38-33(40)29-19-26-24-11-5-7-13-27(24)36-30(26)31(37(29)34(38)41)22-9-3-2-4-10-22/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-29-18-10-5-13-22(29)20-35-32(39)24-15-7-9-17-27(24)38-33(40)28-19-25-23-14-6-8-16-26(23)36-30(25)31(37(28)34(38)41)21-11-3-2-4-12-21/h2-18,28,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3,InChI=1S/C34H28N4O4/c1-34-30-26(25-11-5-7-13-28(25)36-30)19-20-37(34)33(41)38(32(34)40)29-14-8-6-12-27(29)31(39)35-23-15-17-24(18-16-23)42-21-22-9-3-2-4-10-22/h2-18,36H,19-21H2,1H3,(H,35,39),InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3,InChI=1S/C26H36O13/c1-11(28)36-22-14(29)7-15(37-23-21(32)20(31)19(30)17(9-27)38-23)13-3-5-26(34)24(33)39-16(12-4-6-35-10-12)8-25(26,2)18(13)22/h4,6,10,13-23,27,29-32,34H,3,5,7-9H2,1-2H3,InChI=1S/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3,InChI=1S/C26H36O13/c1-12-9-18(34-14(3)28)10-26(7,8)20(12)24(32)39-25-23(37-17(6)31)22(36-16(5)30)21(35-15(4)29)19(38-25)11-33-13(2)27/h18-19,21-23,25H,9-11H2,1-8H3,InChI=1S/C26H36O13/c1-9-3-4-11-13(7-35-24(32)17(9)11)22(30)37-15-5-12-14(8-36-25(33)18(12)10(15)2)23(31)39-21-16(6-27)38-26(34)20(29)19(21)28/h7-12,15-21,24-29,32-34H,3-6H2,1-2H3,InChI=1S/C26H36O13/c1-9(2)12-5-11(36-25-22(34)20(32)18(30)15(7-27)37-25)6-14-13(12)4-10(3)24(17(14)29)39-26-23(35)21(33)19(31)16(8-28)38-26/h4-6,9,15-16,18-23,25-35H,7-8H2,1-3H3,InChI=1S/C28H36N4O4S2/c1-20-7-9-23(10-8-20)38(35,36)32-16-12-21(13-17-32)27(33)31-26(14-18-37-2)28(34)29-15-11-22-19-30-25-6-4-3-5-24(22)25/h3-10,19,21,26,30H,11-18H2,1-2H3,(H,29,34)(H,31,33),InChI=1S/C34H28N4O4/c1-42-23-17-15-22(16-18-23)31-30-26(24-11-5-7-13-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-14-8-6-12-25(28)32(39)35-20-21-9-3-2-4-10-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-23-13-9-12-22(18-23)31-30-26(24-14-5-7-16-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-17-8-6-15-25(28)32(39)35-20-21-10-3-2-4-11-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-25-11-7-10-23(18-25)31-30-27(26-12-5-6-13-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-16-14-22(15-17-24)32(39)35-20-21-8-3-2-4-9-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-25-17-13-22(14-18-25)31-30-27(26-9-5-6-10-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-15-11-23(12-16-24)32(39)35-20-21-7-3-2-4-8-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C27H32N4O9/c1-6-28-21(32)17(22(33)29(7-2)25(28)36)18-16-14(12-15-19(20(16)38-5)40-13-39-15)10-11-27(18)23(34)30(8-3)26(37)31(9-4)24(27)35/h12,17-18H,6-11,13H2,1-5H3,InChI=1S/C33H32O8/c1-38-29-11-20(12-30(39-2)33(29)37)26-17-41-27-9-8-22-24(31(27)32(26)36)7-6-23-25(22)13-21(35)14-28(23)40-16-19-5-3-4-18(10-19)15-34/h3-5,8-14,26,32,34-37H,6-7,15-17H2,1-2H3,InChI=1S/C33H32O8/c1-40-28-18-26(36)30(24(34)15-13-20-9-5-3-6-10-20)32(38)22(28)17-23-29(41-2)19-27(37)31(33(23)39)25(35)16-14-21-11-7-4-8-12-21/h3-12,18-19,36-39H,13-17H2,1-2H3,InChI=1S/C33H32O8/c1-38-23-7-9-30-26(14-23)31(36)28(16-40-30)29-17-41-33-20(13-24(39-2)15-27(33)32(29)37)10-19-12-22(35)6-8-25(19)18-4-3-5-21(34)11-18/h3-9,11-15,28-29,31-32,34-37H,10,16-17H2,1-2H3,InChI=1S/C33H32O8/c1-14-6-15-8-16-9-23(41-5)29(31(38)25(16)30(37)24(15)20(34)7-14)26-18-10-17(40-4)11-21(35)27(18)32(39)28-19(26)12-33(2,3)13-22(28)36/h6-7,9-11,28,32,34-35,38-39H,8,12-13H2,1-5H3,InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3,InChI=1S/C33H32O8/c1-19-7-6-10-24(35)9-5-3-4-8-23-17-28-31(32(37)30(23)33(38)39-19)25(18-29(36)41-28)27-16-15-26(40-27)22-13-11-21(12-14-22)20(2)34/h4,8,11-17,19,25,37H,3,5-7,9-10,18H2,1-2H3,InChI=1S/C33H32O8/c1-8-31(2,3)25-27-18(11-14-23(35)39-27)15-19-21(16-32(4,5)41-28(19)25)37-29-24-20(40-33(6,7)30(29)36)12-9-17-10-13-22(34)38-26(17)24/h8-16,29-30,36H,1H2,2-7H3,InChI=1S/C33H32O8/c1-19(2)20(3)17-26(36)40-32-28(22-9-13-24(34)14-10-22)31(39)33(41-27(37)18-21-7-5-4-6-8-21)29(30(32)38)23-11-15-25(35)16-12-23/h4-16,19-20,34-35,38-39H,17-18H2,1-3H3,InChI=1S/C33H32O8/c1-3-7-20(2)18-26(36)40-32-28(22-10-14-24(34)15-11-22)31(39)33(41-27(37)19-21-8-5-4-6-9-21)29(30(32)38)23-12-16-25(35)17-13-23/h4-6,8-17,20,34-35,38-39H,3,7,18-19H2,1-2H3,InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3,InChI=1S/C33H32O8/c1-8-31(2,3)24-29-17(10-12-21(35)39-29)26(37)22-19(15-33(6,7)41-30(22)24)23-27-16(9-11-20(34)38-27)25(36)18-13-14-32(4,5)40-28(18)23/h8-14,19,36-37H,1,15H2,2-7H3,InChI=1S/C27H38Cl2N2O6/c1-26-10-9-23(37-25(36)30-16-5-6-19(28)20(29)12-16)27(2,15-33)22(26)8-7-21(34)18(26)13-24(35)31-11-3-4-17(31)14-32/h5-6,12,17-18,21-23,32-34H,3-4,7-11,13-15H2,1-2H3,(H,30,36)
556.2097179839998,556.2155912119998,556.2155912119998,556.2209513639999,556.205695224,556.211055376,556.205695224,556.211055376,556.211055376,556.2155912119998,556.2110553760001,556.2155912119998,556.2155912119998,556.2075250639999,556.2155912119998,556.2155912119998,556.2155912119998,556.2177976319999,556.211055376,556.211055376,556.211055376,556.211055376,556.216928604,556.2097179839998,556.209717984,556.2097179839999,556.2097179839999,556.2155912119998,556.2097179839999,556.209717984,556.209717984,556.209717984,556.209717984,556.2097179839999,556.210692296
CNP0097680,CNP0108683,CNP0196153,CNP0080961,CNP0373110,CNP0203216,CNP0176464,CNP0330831,CNP0386524,CNP0193791,CNP0118990,CNP0051222,CNP0313531,CNP0277476,CNP0235040,CNP0283427,CNP0224542,CNP0185953,CNP0336521,CNP0390931,CNP0161968,CNP0390896,CNP0124218,CNP0408086,CNP0230318,CNP0365703,CNP0310013,CNP0215306,CNP0405041,CNP0202168,CNP0163457,CNP0425481,CNP0195836,CNP0299273,CNP0011945
C33H32O8,C26H36O13,C26H36O13,C32H32N2O7,C28H32N2O10,C34H28N4O4,C28H32N2O10,C34H28N4O4,C34H28N4O4,C26H36O13,C34H28N4O4,C26H36O13,C26H36O13,C27H37ClO10,C26H36O13,C26H36O13,C26H36O13,C28H36N4O4S2,C34H28N4O4,C34H28N4O4,C34H28N4O4,C34H28N4O4,C27H32N4O9,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C26H36O13,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C27H38Cl2N2O6
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetralins,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC=1C=CC2=C(C1)CC(C=3C2=C(OC)C=C4OC(C5=CC(OC)=C(O)C(OC)=C5O)C(O)CC43)CC=6C=CC=CC6,O=C(O)C1(O)CC(OC2OC(CO)C(O)C(O)C2O)C3=C(C(=O)OC)CCCC3C1(C)CC(O)C4=COC=C4,O=C(OCC1(O)COC(OCC2OC(OCCC=CCC)C(O)C(O)C2O)C1O)C=CC3=CC=C(O)C(O)=C3,O=C(C=CC=CC=CC=CC=CC)NC1=CC(O)(C=CC=CC=CC=CC(=O)NC=2C(=O)CCC2O)C3OC3C1=O,O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3=C4NC=5C=CC=CC5C4=CC(=O)N3C,O=C(NC1=CC=C(OCC)C=C1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=CC5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(OC)C1=COC2OC3OC(COC(=O)C4NC(C=5NC=6C=CC=CC6C5C4)CC1C2C=C)C(O)C(O)C3O,O=C(NCC1=CC=C(OC)C=C1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=CC5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC=1C=CC=CC1OC)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=CC5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(OC1C(=CC2OC(=O)C(O)(C)C2(O)C(OC(=O)C)C3C(O)(C)C(O)C=CC3(C)C(OC(=O)C)C1O)C)C,O=C(NC1=CC=C(OCC=2C=CC=CC2)C=C1)C=3C=CC=CC3N4C(=O)N5CCC=6C=7C=CC=CC7NC6C5(C4=O)C,O=C(OCC1=COC(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C3C1CCC3C)C,O=C(OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)C3CCC4(O)C(=O)OC(C5=COC=C5)CC4(C)C13)C,O=C(OC(CCCC(=O)OC)C(OC(=O)C)C(OC(=O)C)C1C(=O)C(Cl)=CC1(O)CC=CCC=CCC)C,O=C(OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C2=C(C)CC(OC(=O)C)CC2(C)C,O=C(OC1CC2C(=COC(O)C2C1C)C(=O)OC3C(O)C(O)C(O)OC3CO)C4=COC(O)C5C4CCC5C,OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC=3C1=CC(OC4OC(CO)C(O)C(O)C4O)=CC3C(C)C)C,O=C(NCCC1=CNC=2C=CC=CC21)C(NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C)CCSC,O=C1N(C(=O)C2N1C(C3=CC=C(OC)C=C3)C=4NC=5C=CC=CC5C4C2)C=6C=CC=CC6C(O)=NCC=7C=CC=CC7,O=C(NCC=1C=CC=CC1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC=1C=CC=CC1)C2=CC=C(C=C2)N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC=1C=CC=CC1)C2=CC=C(C=C2)N3C(=O)N4C(C5=CC=C(OC)C=C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C1N(C(=O)C(C(=O)N1CC)C2C3=C(OC)C=4OCOC4C=C3CCC52C(=O)N(C(=O)N(C5=O)CC)CC)CC,OC1=CC(OCC=2C=CC=C(C2)CO)=C3C(=C1)C=4C=CC=5OCC(C6=CC(OC)=C(O)C(OC)=C6)C(O)C5C4CC3,O=C(C1=C(O)C=C(OC)C(=C1O)CC=2C(OC)=CC(O)=C(C(=O)CCC=3C=CC=CC3)C2O)CCC=4C=CC=CC4,OC=1C=CC=C(C1)C=2C=CC(O)=CC2CC3=CC(OC)=CC4=C3OCC(C4O)C5COC6=CC=C(OC)C=C6C5O,O=C1C2=C(O)C=C(C=C2CC3=CC(OC)=C(C(O)=C13)C=4C=5C=C(OC)C=C(O)C5C(O)C6C(=O)CC(C)(C)CC46)C,O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C5(O)OCC24C(C1OC6OC(CO)C(O)C(O)C6O)C(C)C5O)C,O=C1OC(C)CCCC(=O)CCCC=CC=2C=C3OC(=O)CC(C=4OC(=CC4)C=5C=CC(=CC5)C(=O)C)C3=C(O)C12,O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC4=CC(OC5=C4C=C6C=CC(=O)OC6=C5C(C=C)(C)C)(C)C)C32,O=C(OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(=O)CC(C)C(C)C)C(O)=C1C=3C=CC(O)=CC3)CC=4C=CC=CC4,O=C(OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(=O)CC(C)CCC)C(O)=C1C=3C=CC(O)=CC3)CC=4C=CC=CC4,O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC4=C5C=CC(=O)OC5=C(C=6OC(C=CC46)(C)C)C(C=C)(C)C)C32,O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C4C5=C(O)C=6C=CC(=O)OC6C(=C5OC(C)(C)C4)C(C=C)(C)C)(C)C,O=C(OC1CCC2(C)C(CC(=O)N3CCCC3CO)C(O)CCC2C1(C)CO)NC4=CC=C(Cl)C(Cl)=C4
655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655,655
1.0,0.008051979756991583,0.008236086850635574,0.007963939505721874,0.007999596343337086,0.008072649223702264,0.008026035110327026,0.007983429493172487,0.007981570743638037,0.007737448558990756,0.0077464183126978725,0.00749914201086408,0.007521631627554374,0.007488003794087789,0.007253392188323382,0.007252449285789941,0.0076390666899577,0.00735734408339183,0.007368572623869939,0.007388939133149034,0.007314771045674696,0.007292757715802123,0.007145160232506079,0.0076186183569773025,0.006316588550338706,0.00623174137478162,0.006144872063677492,0.005765472466379444,0.006082316515831069,0.005660320225204525,0.005610737216918631,0.0056109828253447505,0.00574911129908818,0.0052070416949407256,0.004528713307316347
1.0,1.0,0.9356434414316048,0.8561904808022083,0.7702827199255033,0.767953484093914,0.7676365000351998,0.7542541622591977,0.6437446792612651,0.6326779127128761,0.562850850500091,0.5577171350369182,0.4427620572800105,0.4190500853628169,0.3837504930744062,0.365172397529199,0.2952139028470282
InChI=1S/C36H38N2O9/c1-45-29-19-25(7-14-33(42)37-17-15-23-3-9-27(39)10-4-23)20-30(22-29)47-35(34(43)26-8-13-31(41)32(21-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,34-35,39-41,43H,15-18H2,1-2H3,(H,37,42)(H,38,44),InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44),InChI=1S/C35H38N4O6S/c1-20(35(42)36-16-15-31-39-28(19-46-31)22-9-7-6-8-10-22)37-27-14-12-24-25(18-29(27)41)26(38-21(2)40)13-11-23-17-30(43-3)33(44-4)34(45-5)32(23)24/h6-10,12,14,17-20,26H,11,13,15-16H2,1-5H3,(H,36,42)(H,37,41)(H,38,40),InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45),InChI=1S/C31H43ClO12/c1-9-14(2)27(36)43-21-12-22(41-18(6)34)30(13-39-30)24-26(42-19(7)35)31(38)16(4)28(37)44-25(31)23(32)15(3)10-11-20(29(21,24)8)40-17(5)33/h14,16,20-26,38H,3,9-13H2,1-2,4-8H3,InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-21-12-22(41-18(6)34)30(13-39-30)25-27(42-19(7)35)31(38)16(4)28(37)44-26(31)24(32)15(3)9-10-20(29(21,25)8)40-17(5)33/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3,InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3,InChI=1S/C30H42O15/c1-14(2)5-7-16-9-18(27(28(40)41)44-21(35)11-30(4,42)10-20(33)34)17(8-6-15(3)12-31)22(36)26(16)45-29-25(39)24(38)23(37)19(13-32)43-29/h5-6,9,19,23-25,27,29,31-32,36-39,42H,7-8,10-13H2,1-4H3,(H,33,34)(H,40,41),InChI=1S/C30H42O15/c1-14-6-5-9-16(33)8-4-2-3-7-15-10-17(42-29-26(38)24(36)22(34)19(12-31)44-29)11-18(21(15)28(40)41-14)43-30-27(39)25(37)23(35)20(13-32)45-30/h3,7,10-11,14,19-20,22-27,29-32,34-39H,2,4-6,8-9,12-13H2,1H3,InChI=1S/C36H38N2O9/c1-37-14-29(18-6-4-5-17(9-18)15-39)47-25-13-24(40)33-32-20(25)7-8-21-30(32)23(38-36(33)43)12-26-31(21)34(41)22(16-46-26)19-10-27(44-2)35(42)28(11-19)45-3/h4-6,9-13,22,29,34,36-43H,7-8,14-16H2,1-3H3,InChI=1S/C37H38O10/c1-19-13-23-15-24(36(44)45)17-28(46-37-35(43)34(42)32(40)29(18-38)47-37)31(23)33(41)30(19)27(39)16-22-12-11-21(14-20-7-3-2-4-8-20)25-9-5-6-10-26(22)25/h2-10,13,15,17,21-22,29,32,34-35,37-38,40-43H,11-12,14,16,18H2,1H3,(H,44,45),InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48),InChI=1S/C36H38N2O9/c1-22-14-15-28(44-23(2)39)35(21-43-31(40)25-12-8-16-37-19-25)30(46-33(42)26-13-9-17-38-20-26)29(27-18-36(22,35)47-34(27,3)4)45-32(41)24-10-6-5-7-11-24/h5-13,16-17,19-20,22,27-30H,14-15,18,21H2,1-4H3,InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3,InChI=1S/C36H38N2O9/c1-22-16-27(44-23(2)39)17-35(21-43-31(40)25-12-8-14-37-19-25)30(46-32(41)24-10-6-5-7-11-24)29(28-18-36(22,35)47-34(28,3)4)45-33(42)26-13-9-15-38-20-26/h5-15,19-20,22,27-30H,16-18,21H2,1-4H3,InChI=1S/C36H38N2O9/c1-42-28-14-35-6-3-23(37(35)7-4-18-9-24-26(46-16-44-24)11-20(18)30(35)32(28)39)22-13-36-15-29(43-2)33(40)31(36)21-12-27-25(45-17-47-27)10-19(21)5-8-38(36)34(22)41/h9-12,14-15,22-23,30-33,39-40H,3-8,13,16-17H2,1-2H3,InChI=1S/C36H38N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,17-18,26,28,30,34,41-42H,8,11,16,19H2,1-4H3,(H,37,39)
642.257730796,642.257730796,642.2512059359999,642.257730796,642.2443044959998,642.2443044959998,642.2443044959998,642.2523706439999,642.2523706439999,642.2577307959999,642.246497416,642.247834808,642.2577307959999,642.2577307959999,642.2577307959999,642.257730796,642.2577307959999
CNP0239962,CNP0385335,CNP0152324,CNP0393736,CNP0425117,CNP0139055,CNP0298640,CNP0204961,CNP0335516,CNP0313471,CNP0227929,CNP0296544,CNP0179758,CNP0163917,CNP0311246,CNP0127373,CNP0172923
C36H38N2O9,C36H38N2O9,C35H38N4O6S,C36H38N2O9,C31H43ClO12,C31H43ClO12,C31H43ClO12,C30H42O15,C30H42O15,C36H38N2O9,C37H38O10,C38H34N4O6,C36H38N2O9,C36H38N2O9,C36H38N2O9,C36H38N2O9,C36H38N2O9
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(C=CC=1C=C(OC)C=C(OC(C(=O)NCCC2=CC=C(O)C=C2)C(O)C3=CC=C(O)C(OC)=C3)C1)NCCC4=CC=C(O)C=C4,O=C(C=CC1=CC=C(OC(C(=O)NCCC2=CC=C(O)C=C2)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C1)NCCC4=CC=C(O)C=C4,O=C1C=C2C(=CC=C1NC(C(=O)NCCC3=NC(=CS3)C=4C=CC=CC4)C)C5=C(OC)C(OC)=C(OC)C=C5CCC2NC(=O)C,OC1=CC=C(C=C1)CCN=C(O)C(=CC=2C=C(OC)C(O)=C(OC)C2)C3=CC(O)=C(O)C=C3CCC(O)=NCCC4=CC=C(O)C=C4,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)C)CC(OC(=O)C(C)CC)C13C)C,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)C)CC(OC(=O)CC(C)C)C13C)C,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)CC(C)C)CC(OC(=O)C)C13C)C,O=C(O)CC(O)(C)CC(=O)OC(C(=O)O)C1=CC(=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1CC=C(C)CO)CC=C(C)C,O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=C(OC4OC(CO)C(O)C(O)C4O)C12,OC=1C=C(OC(C=2C=CC=C(C2)CO)CNC)C3=C4C=5C(=CC=6OCC(C7=CC(OC)=C(O)C(OC)=C7)C(O)C6C5CC3)NC(O)C14,O=C(O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C3C(O)=C(C(=O)CC4C=5C=CC=CC5C(CC=6C=CC=CC6)CC4)C(=CC3=C1)C,O=C(C=CC1=CC=C(O)C=C1)NCCC2=CNC3=CC=C(O)C(C=4C(O)=CC=C5NC=C(C54)CCNC(=O)C=CC6=CC=C(O)C=C6)=C32,O=C(OCC12C(OC(=O)C)CCC(C)C32OC(C)(C)C(C3)C(OC(=O)C=4C=CC=CC4)C1OC(=O)C=5C=NC=CC5)C=6C=NC=CC6,O=C(OC1CC(C)C23OC(C)(C)C(CC(OC(=O)C=4C=CC=CC4)C2(C)C1OC(=O)C)C3OC(=O)C=5C=NC=CC5)C=6C=NC=CC6,O=C(OCC12CC(OC(=O)C)CC(C)C32OC(C)(C)C(C3)C(OC(=O)C=4C=NC=CC4)C1OC(=O)C=5C=CC=CC5)C=6C=NC=CC6,O=C1N2CCC3=CC=4OCOC4C=C3C5C(O)C(OC)=CC25CC1C6N7CCC8=CC=9OCOC9C=C8C%10C(O)C(OC)=CC7%10CC6,O=C(N1CCCC1N=C(O)C=C(C)C)C2C(C=3C=CC=CC3)C4(OC5=CC=6OCOC6C(OC)=C5C2(O)C4O)C7=CC=C(OC)C=C7
719,719,719,719,719,719,719,719,719,719,719,719,719,719,719,719,719
1.0,0.01751583039199498,0.01681521197413285,0.015828380655182103,0.014497069031648829,0.014477956425465338,0.014475355404392896,0.015509780943373222,0.014170775758540116,0.01730614452016707,0.014885722819022106,0.013110294906350116,0.011846144895442673,0.011655038135366447,0.011361923945534027,0.011857913436750663,0.012493806155345264
1.0,0.740233090200914,0.0701197207627366
InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3,InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3,InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3/p+1
229.240564612,229.240564612,229.23867334809
CNP0291425,CNP0297830,CNP0168755
C14H31NO,C14H31NO,C12H29N4+
nan,nan,nan
OC(CCCCCCCCCCC)C(N)C,[O-][N+](C)(C)CCCCCCCCCCCC,N1CCN(C)CCC[NH2+]CCN(C)CCC1
783,783,783
1.0,0.06023547723092589,0.10563760675750754
1.0
InChI=1S/C14H32N4/c1-13-5-9-17(3)12-8-16-14(2)6-10-18(4)11-7-15-13/h13-16H,5-12H2,1-4H3/p+1
257.26997347609
CNP0024717
C14H33N4+
nan
N1CCN(C)CCC(C)[NH2+]CCN(C)CCC1C
926
1.0
nf_output/random_walk_output.tsv 0000644 0000000 0000000 00125543426 14545340433 016306 0 ustar root root Score InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob
1.0 InChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3 896.0;1562.0;1168.0;1684.0;1584.0;1168.0;1332.0;1056.0;2044.0;1772.0;1672.0;796.0;696.0;696.0;796.0 2 57.0697:[C](=[C])[C][C];95.0496:[c]([C])[c]c([c][C])[O];107.0491:c1([C])c([c][c][c][c]1)[O];107.0858:[C]([C])=[C][C]([C])[c][c][c];133.0971:[C]([C])=[C][C]([C])[c][c][c][c][C];135.0812:[C]([C])c1[c]c(c([C])[c][c]1)[O];147.0806:[C]([C])([C])c1[c]c(c([C])[c][c]1)[O];149.0226:c1([C])c([c][c][c]c1O[C]=O)[O];163.1114:[C]([C])=[C][C]([C])[c][c][c]c([C])[c][O];276.9866:c1([C])c2c(c([C])c(c1Cl)[O])O[c]c([c][c][O])OC2=O;277.9879:c1([C])c2c(c([C])c(c1Cl)[O])O[c]c([c][c][O])OC2=O;331.0493:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];332.0558:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];333.0498:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];334.0536:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O] 388.107751452 CNP0436113 C21H21ClO5 57.0697:[C4H6+2H]+H+;95.0496:[C6H7O]+;107.0491:[C7H5O+H]+H+;107.0858:[C8H9+H]+H+;133.0971:[C10H12]+H+;135.0812:[C9H9O+H]+H+;147.0806:[C10H10O]+H+;149.0226:[C8H5O3]+;163.1114:[C11H13O+H]+H+;276.9866:[C13H8ClO5-2H]+;277.9879:[C13H8ClO5-H]+;331.0493:[C17H13ClO5-H]+;332.0558:[C17H13ClO5]+;333.0498:[C17H13ClO5]+H+;334.0536:[C17H13ClO5+H]+H+ UHFFFAOYSA YHFVEOLVMJRQPS 389.768982633344 57.0697_158.6;95.0496_72.9;107.0491_523.3;107.0858_66.6;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;276.9866_412.3;277.9879_77.7;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 15 29 968 968_CNP0436113 1.0
0.9181600181907263 InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 1834.0;753.0;653.0;610.0;610.0;710.0;865.0;1213.0;1834.0;665.0;1786.0;1629.0 2 70.0653:[C][C]N([C])[C];71.0686:[C][C]N([C])[C];115.0859:[C]1[C][N][C][C]N1[C]=O;116.0905:[C]([C][N][C])N([C])[C]=O;149.0226:[c]1[c]nc2c([C]([N]C2=O)[O])n1;204.9686:[c]1[c]c([c]nc1N2C([c][c][C]2[O])=O)Cl;274.9906:[c]1[c]nc2c([C](N(c([c])n[c][c]Cl)C2=O)O[C]=O)n1;276.9866:[c]1[c]nc2c([C](N([c]n[c][c]Cl)C2=O)OC([N])=O)n1;331.0493:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;332.0558:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;333.0498:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;334.0536:[c]1[c]nc2c([C](N([c]n[c][c]Cl)C2=O)OC([N][C][C][N][C])=O)n1 388.1050660840001 CNP0052217 C17H17ClN6O3 70.0653:[C4H9N-H]+;71.0686:[C4H9N]+;115.0859:[C5H8N2O+2H]+H+;116.0905:[C5H9N2O+2H]+H+;149.0226:[C6H3N3O2]+;204.9686:[C9H4ClN2O2-2H]+;274.9906:[C11H5ClN4O3-H]+;276.9866:[C10H4ClN5O3]+;331.0493:[C14H10ClN5O3]+;332.0558:[C14H10ClN5O3]+H+;333.0498:[C14H10ClN5O3+H]+H+;334.0536:[C13H11ClN6O3]+ UHFFFAOYSA GBBSUAFBMRNDJC 357.870296184812 70.0653_155.4;71.0686_63.4;115.0859_348.9;116.0905_65.0;149.0226_76.1;204.9686_63.4;274.9906_103.1;276.9866_412.3;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 12 29 968 968_CNP0052217 0.011674905715318555
0.8099714457913062 InChI=1S/C20H21ClN2O2S/c1-26-12-19(24)22-9-13-8-15(11-22)18-7-6-17(20(25)23(18)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3 1549.0;1263.0;1363.0;2341.0;1363.0;1263.0;1263.0;1406.0;958.0;1322.0;960.0;1201.0 2 57.0697:[C]([C][C])[C];70.0653:[C]([C])([C])[C][n];71.0686:[C]([C])([C])[C][n];107.0491:[c][c]c(-c([c])[c])c=O;135.0812:[C]12[C][C]([C][N][C]1)c([c])n[C]2;147.0806:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;149.0226:[c]1[c]c([c][c]c1Cl)-[c][c][c];163.1114:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;332.0558:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;333.0498:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;334.0536:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;335.047:[c]1[c]c([c][c]c1Cl)-c([c])c(n[C][C]([C])[C][N]C([C]S[C])=O)=O 388.1012265920001 CNP0043683 C20H21ClN2O2S 57.0697:[C4H6+2H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;107.0491:[C7H4O+2H]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C9H6Cl]+;163.1114:[C10H10NO+2H]+H+;332.0558:[C17H16ClNO2S-H]+;333.0498:[C17H16ClNO2S]+;334.0536:[C17H16ClNO2S]+H+;335.047:[C16H17ClN2O2S-H]+ UHFFFAOYSA FNAOMYVDVAEQEO 315.70174638813614 57.0697_158.6;70.0653_155.4;71.0686_63.4;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 12 29 968 968_CNP0043683 0.011080532769705626
0.7552310281968692 InChI=1S/C20H21ClN2O2S/c1-26-12-19(25)22-9-13-8-15(11-22)20-17(6-7-18(24)23(20)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3 1549.0;1263.0;1363.0;2341.0;1363.0;1263.0;1263.0;1570.0;960.0;1201.0 2 57.0697:[C]([C][C])[C];70.0653:[C]([C])([C])[C][n];71.0686:[C]([C])([C])[C][n];107.0491:[c]([c][c]-c([c])[c])c=O;149.0226:[c]1[c]c([c][c]c1Cl)-[c][c][c];163.1114:[c]1[c][c]c2[C]([C][C][C]n2c1=O)[C];332.0558:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;333.0498:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;334.0536:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;335.047:[c]1[c]c([c][c]c1Cl)-[c][c][c]c(n[C][C][C][N]C([C]S[C])=O)=O 388.101226592 CNP0038602 C20H21ClN2O2S 57.0697:[C4H6+2H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C9H6Cl]+;163.1114:[C10H10NO+2H]+H+;332.0558:[C17H16ClNO2S-H]+;333.0498:[C17H16ClNO2S]+;334.0536:[C17H16ClNO2S]+H+;335.047:[C16H16ClN2O2S]+ UHFFFAOYSA JITBSRKXKSELRE 294.365629513428 57.0697_158.6;70.0653_155.4;71.0686_63.4;107.0491_523.3;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 10 29 968 968_CNP0038602 0.01074087765891777
0.7248487737378124 InChI=1S/C21H16N4O2S/c1-15-9-11-16(12-10-15)19(26)20-24-25(17-6-3-2-4-7-17)21(28-20)23-22-14-18-8-5-13-27-18/h2-14H,1H3 1672.0;896.0;2200.0;1672.0;1324.0;1224.0;983.0;598.0 2 95.0496:[c]([c][c][C])[c][C]=O;107.0491:[c]1[c][c][c][c]c1[C]=O;147.0806:[c]1[c][c][c]c([c]1)-nc=NN=[C];149.0226:[c]1[c][c][c]c([c]1)-nc(=[N])s;332.0558:[c]1[c][c][c]c([c]1)-nc(=NN=[C]c2[c][c][c]o2)s[c]C(c([c])[c][c])=O;333.0498:[c]([c])[c]-n1c(=NN=[C]c2[c][c][c]o2)sc(C(c3[c][c][c][c][c]3)=O)n1;334.0536:[c]1[c][c][c]c([c]1)-n2c(=NN=[C]c3[c][c][c]o3)sc(C(c([c])[c])=O)n2;335.047:[c]1[c][c][c]c([c]1)-n2c(=NN=[C]c3[c][c][c]o3)sc(C(c([c])[c])=O)n2 388.099396752 CNP0105427 C21H16N4O2S 95.0496:[C6H5O+H]+H+;107.0491:[C7H4O+2H]+H+;147.0806:[C8H6N3+2H]+H+;149.0226:[C7H5N2S]+;332.0558:[C18H12N3O2S-2H]+;333.0498:[C17H10N4O2S-H]+;334.0536:[C17H11N4O2S-H]+;335.047:[C17H11N4O2S]+ UHFFFAOYSA RZWOWHKDQXCFDX 282.52356910281406 95.0496_72.9;107.0491_523.3;147.0806_364.7;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 8 29 968 968_CNP0105427 0.010441197567627836
0.6911329651132461 InChI=1S/C20H18ClFN2O3/c21-15-10-14-13(9-20(26)27-19(14)11-18(15)25)12-23-5-7-24(8-6-23)17-4-2-1-3-16(17)22/h1-4,9-11,25H,5-8,12H2 915.0;915.0;1629.0;1729.0;1934.0;2034.0;1137.0;1529.0;1629.0;1298.0;989.0;1934.0;1834.0;1324.0 2 70.0653:[C][C][N][C][C];71.0686:[C][C][N][C][C];95.0496:[C]1[C][N][C][C]N1[c];107.0491:[C]1[C][N][C][C]N1[c][c];115.0859:[C]([C])N([C][C])[c][c]F;116.0905:[C]([C])N([C][C])[c][c]F;133.0971:[c]1[c][c][c]c([c]1)N([C])[C][C];135.0812:[c]([c])[c][c]N1[C][C][N][C][C]1;147.0806:[c]([c][c])[c][c]N1[C][C][N][C][C]1;149.0226:[c]1[c][c]c([c]c1oc([c])=O)[O];163.1114:[c]1[c][c][c]c([c]1)N2[C][C][N][C][C]2;333.0498:[c]([c])c([c]F)[N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];334.0536:[c]([c])c([c]F)[N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];335.047:[C]1[C]N([C][C]N1[c][c]F)[C]c2[c]c(=O)oc3[c]c(c([c]c23)Cl)[O] 388.098998336 CNP0356906 C20H18ClFN2O3 70.0653:[C4H8N]+;71.0686:[C4H8N]+H+;95.0496:[C5H8N2-H]+;107.0491:[C6H9N2-2H]+;115.0859:[C6H8FN+H]+H+;116.0905:[C6H8FN+2H]+H+;133.0971:[C9H10N]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C8H4O3]+H+;163.1114:[C10H12N2+2H]+H+;333.0498:[C16H12ClFN2O3-H]+;334.0536:[C16H12ClFN2O3]+;335.047:[C16H14ClFN2O3-H]+ UHFFFAOYSA HIWQYKORDZZMGD 269.3821926765563 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;115.0859_348.9;116.0905_65.0;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;333.0498_999.0;334.0536_206.1;335.047_618.4 14 29 968 968_CNP0356906 0.01039550244679327
0.6667532104658395 InChI=1S/C20H18F2N2O2S/c1-2-27-17-7-8-24-18(17)19(25)23-16-6-3-11(9-14(16)20(24)26)13-5-4-12(21)10-15(13)22/h3-6,9-10,17-18H,2,7-8H2,1H3,(H,23,25) 1025.0;1125.0;925.0;925.0;1025.0;1125.0;1814.0;1877.0 2 70.0653:[C]1[C][C][C][N]1;71.0686:[C]1[C][C][C][N]1;147.0806:[C]([C])S[C][C]([C][O])[N][C];149.0226:c1([c])c([c])N=C([C][N]C1=O)[O];331.0493:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;332.0558:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;333.0498:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;334.0536:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F 388.105705256 CNP0022957 C20H18F2N2O2S 70.0653:[C4H6N+H]+H+;71.0686:[C4H6N+2H]+H+;147.0806:[C6H10NOS+2H]+H+;149.0226:[C7H4N2O2]+H+;331.0493:[C16H9F2N2O2S]+;332.0558:[C16H9F2N2O2S]+H+;333.0498:[C16H9F2N2O2S+H]+H+;334.0536:[C16H9F2N2O2S+2H]+H+ UHFFFAOYSA CZXFUZRHCAYGIN 259.8797205107861 70.0653_155.4;71.0686_63.4;147.0806_364.7;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 8 29 968 968_CNP0022957 0.010289950643448016
0.6530132984532674 InChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3 1156.0;1256.0;832.0;272.0;2034.0;1729.0;1629.0;1529.0;1670.0;1263.0;980.0;1201.0 2 70.0653:[C]1[C][C][N][C]1;71.0686:[C]1[C][C][N][C]1;95.0496:[c]1[c]c([c][c][c]1)[O];107.0491:[c]1[c]c([c][c][c]1)O[C];135.0812:[c]([c])[c]c([c][c])O[C]([C])[C];147.0806:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];149.0226:[C]1([C][C]N([C]1)[S](=O)=O)[O];163.1114:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;331.0493:[c]([c])c([c])O[C]1[C][C]([C]=O)N([C]1)S(c2[c][c]c([c][c]2)O[C])(=O)=O;332.0558:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C];333.0498:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C];334.0536:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C] 388.10929274 CNP0368853 C19H20N2O5S 70.0653:[C4H6N+H]+H+;71.0686:[C4H6N+2H]+H+;95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;135.0812:[C9H9O+H]+H+;147.0806:[C10H10O]+H+;149.0226:[C4H6NO3S]+H+;163.1114:[C10H10NO+2H]+H+;331.0493:[C16H15NO5S-2H]+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA RKIISWKTSFKRLS 254.52432898417425 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 12 29 968 968_CNP0368853 0.010024875828730686
0.6514324153329315 InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21) 865.0;305.0;1056.0;1056.0;1156.0;1256.0;937.0 2 95.0496:[c]1[c][c]c([c][c]1)[O];107.0491:[c]1[c][c]c([c][c]1)O[C];149.0226:[c]1[c][c][c][c]c1N=c([n])s;331.0493:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];332.0558:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];333.0498:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];334.0536:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C] 388.10929274 CNP0288311 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;149.0226:[C7H4N2S]+H+;331.0493:[C15H11N2O5S]+;332.0558:[C15H11N2O5S]+H+;333.0498:[C15H11N2O5S+H]+H+;334.0536:[C15H11N2O5S+2H]+H+ UHFFFAOYSA LAQJNCRUNZPDBE 253.90814977869871 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0288311 0.010089476055733494
0.6514324153329315 InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21) 865.0;305.0;1056.0;1056.0;1156.0;1256.0;937.0 2 95.0496:[c]1[c][c][c]c([c]1)[O];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c([c][c]1)N=c([n])s;331.0493:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;332.0558:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;333.0498:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;334.0536:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3 388.10929274 CNP0338382 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;149.0226:[C7H4N2S]+H+;331.0493:[C15H11N2O5S]+;332.0558:[C15H11N2O5S]+H+;333.0498:[C15H11N2O5S+H]+H+;334.0536:[C15H11N2O5S+2H]+H+ UHFFFAOYSA BPDVNLRXMMCAFG 253.90814977869871 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0338382 0.01009177775400628
0.6386393049940815 InChI=1S/C20H18ClFN2O3/c21-17-10-16-13(9-20(26)27-19(16)11-18(17)25)12-23-5-7-24(8-6-23)15-3-1-14(22)2-4-15/h1-4,9-11,25H,5-8,12H2 915.0;915.0;1629.0;1729.0;1934.0;1834.0;1137.0;1834.0;1529.0;1629.0;1298.0;989.0 2 70.0653:[C][C][N][C][C];71.0686:[C][C][N][C][C];95.0496:[C]1[C][N][C][C]N1[c];107.0491:[C]1[C][N][C][C]N1[c][c];133.0971:[c]1[c][c][c][c]c1N([C])[C][C];135.0812:[c]([c])c([c])N1[C][C][N][C][C]1;147.0806:[c]([c])c([c][c])N1[C][C][N][C][C]1;149.0226:[c]1[c][c]c([c]c1oc([c])=O)[O];163.1114:[c]1[c][c][c][c]c1N2[C][C][N][C][C]2;333.0498:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];334.0536:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];335.047:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O] 388.098998336 CNP0078387 C20H18ClFN2O3 70.0653:[C4H8N]+;71.0686:[C4H8N]+H+;95.0496:[C5H8N2-H]+;107.0491:[C6H9N2-2H]+;133.0971:[C9H10N]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C8H4O3]+H+;163.1114:[C10H12N2+2H]+H+;333.0498:[C16H12ClFN2O3-H]+;334.0536:[C16H12ClFN2O3]+;335.047:[C16H12ClFN2O3]+H+ UHFFFAOYSA VNVJZZDWLDQIDT 248.92179217720903 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;333.0498_999.0;334.0536_206.1;335.047_618.4 12 29 968 968_CNP0078387 0.010079509636380412
0.6345931546583644 InChI=1S/C17H16N4O7/c1-10-14(9-18)16(12-4-3-5-13(8-12)20(23)24)15(11(2)19-10)17(22)27-6-7-28-21(25)26/h3-5,8,16,19H,6-7H2,1-2H3 1224.0;1324.0;1101.0;960.0;1265.0;1265.0;1365.0;1365.0;896.0;1772.0;2284.0 2 70.0653:[C]([C])[N][C][C];71.0686:[C]([C])[N][C][C];95.0496:C([C])(=C(C#N)[C])[N];107.0491:C([C])(=[C]C#N)[N][C][C];135.0812:C1([C])=C(C#N)[C][C]=C([C])[N]1;147.0806:C1([C])=C(C#N)[C]([c])[C]=C([C])[N]1;149.0226:c([c])([c][c]N(=O)=O)[C][C]C#N;331.0493:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;332.0558:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;333.0498:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;334.0536:[c]1[c][c]c([c]c1[C]([C])C(=C([C])[N])C(=O)O[C][C]ON(=O)=O)N(=O)=O 388.101898852 CNP0042971 C17H16N4O7 70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;95.0496:[C5H5N2+H]+H+;107.0491:[C6H7N2]+;135.0812:[C8H8N2+2H]+H+;147.0806:[C9H8N2+2H]+H+;149.0226:[C7H3N2O2+H]+H+;331.0493:[C14H9N3O7]+;332.0558:[C14H9N3O7]+H+;333.0498:[C14H9N3O7+H]+H+;334.0536:[C14H13N3O7-H]+ UHFFFAOYSA IDSQDCOFSFXQJA 247.344728277275 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 11 29 968 968_CNP0042971 0.010037865655649817
0.5978472719491632 InChI=1S/C22H16N2O5/c1-24-14(7-8-23-24)13-9-19(27)28-18-11-16(26)21-15(25)10-17(29-22(21)20(13)18)12-5-3-2-4-6-12/h2-8,10-11,13,26H,9H2,1H3 1570.0;1325.0;696.0;1325.0;796.0;1225.0;1326.0;1529.0;1404.0 2 70.0653:[c][c][c]n[C];71.0686:[c]([c])nn[C];95.0496:[c]1[c]c([C])n([C])n1;107.0491:[c]1[c]c([C][C])n([C])n1;149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;332.0558:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;333.0498:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][n])c3o2)[O])=O;334.0536:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c][c]nn4)c2o1)[O])=O 388.105921612 CNP0160592 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C19H11NO5]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA AVANTEYYBLFFBU 233.02232295774544 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0160592 0.009760836430673225
0.5973899818916713 InChI=1S/C19H20N2O5S/c1-26-14-7-5-13(6-8-14)16-10-17(22)19(23)18(16)21-27(24,25)15-4-2-3-12(9-15)11-20/h2-9,16-19,21-23H,10H2,1H3 908.0;348.0;1784.0;1729.0;1684.0;1584.0;696.0;1001.0;2020.0;1044.0 2 95.0496:[c]1[c][c][c][c]c1[O];107.0491:[c]1[c][c][c][c]c1O[C];115.0859:[C]1([C][C]([C]([C]1)[O])[O])[c];135.0812:[c]1[c]c([c][c]c1O[C])[C][C];147.0806:[c]1[c]c([c][c]c1O[C])[C]([C])[C];149.0226:[c]([c])S([N][C][C][O])(=O)=O;163.1114:[c]1[c]c([c][c]c1O[C])[C]([C])[C][N];332.0558:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O];333.0498:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O];334.0536:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O] 388.10929274 CNP0005245 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;115.0859:[C6H8O2+2H]+H+;135.0812:[C9H10O]+H+;147.0806:[C10H11O]+;149.0226:[C4H5NO3S+H]+H+;163.1114:[C10H12NO]+H+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA CCSIREILMVQSIR 232.8440854772685 95.0496_72.9;107.0491_523.3;115.0859_348.9;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1 10 29 968 968_CNP0005245 0.00984087170032335
0.5899511888035639 InChI=1S/C20H15F3N2O3/c1-3-10-8-11-15(9-14(10)26)28-18(20(21,22)23)16(17(11)27)19-24-12-6-4-5-7-13(12)25(19)2/h4-9,26H,3H2,1-2H3 2649.0;1324.0;1156.0;1574.0;1674.0;1324.0;1224.0;1651.0;1056.0 2 70.0653:[c]([c])[c]n[C];95.0496:[C]([C])c([c])c([c])[O];107.0491:c1([C])[c][c][c][c]c1[O];135.0812:[C]([C])c1[c]c([c][c]c1[O])[c];149.0226:c1([C])[c]c(c([c]c1[O])o)c=O;331.0493:[c]1[c][c]c([c][c]1)n[c]-c2c(c3[c][c]c([c]c3oc2C(F)(F)F)[O])=O;332.0558:[c]1[c][c]c([c][c]1)n[c]-c2c(c3[c][c]c([c]c3oc2C(F)(F)F)[O])=O;333.0498:[c]1[c][c]c2c([c]1)n([C])c(-c3c([c]c([c][c][O])oc3C(F)(F)F)=O)n2;334.0536:[c]1[c][c]c2c([c]1)n([C])c(-c3c([c]c([c][c][O])oc3C(F)(F)F)=O)n2 388.10347700000005 CNP0043018 C20H15F3N2O3 70.0653:[C4H5N+2H]+H+;95.0496:[C6H8O-H]+;107.0491:[C7H5O+H]+H+;135.0812:[C9H8O+2H]+H+;149.0226:[C8H5O3]+;331.0493:[C17H7F3NO3]+H+;332.0558:[C17H7F3NO3+H]+H+;333.0498:[C16H9F3N2O3-H]+;334.0536:[C16H9F3N2O3]+ UHFFFAOYSA DSAJLEKUBMUVMP 229.9446746632969 70.0653_155.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0043018 0.009671792010664784
0.5730855631786668 InChI=1S/C22H16N2O5/c1-24-10-13(9-23-24)14-7-18(26)29-17-8-16(25)20-21(27)15(11-28-22(20)19(14)17)12-5-3-2-4-6-12/h2-6,8-11,14,25H,7H2,1H3 1570.0;1324.0;696.0;1325.0;796.0;1225.0;1629.0;1529.0;1404.0 2 70.0653:[c]([c])[c]n[C];71.0686:n([c])n([C])[c];95.0496:c1([c]nn([C])[c]1)[C];107.0491:c1([c]nn([C])[c]1)[C][C];149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]oc3c4[C]([C]C(=O)Oc4[c]c(c3c2=O)[O])[c][c];332.0558:[c]1[c][c][c]c([c]1)-c2[c]oc3c4[C]([C]C(=O)Oc4[c]c(c3c2=O)[O])[c][c];333.0498:[c]([c])[c]-c1[c]oc2c3[C]([C]C(=O)Oc3[c]c(c2c1=O)[O])c4[c]nn[c]4;334.0536:[c]([c])[c]-c1[c]oc2c3[C]([C]C(=O)Oc3[c]c(c2c1=O)[O])c4[c]nn[c]4 388.105921612 CNP0107502 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA NQZJQTDYCKICOZ 223.37097692200592 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0107502 0.009621116580373847
0.5730855631786668 InChI=1S/C22H16N2O5/c1-24-11-13(10-23-24)14-7-19(27)28-18-9-16(26)21-15(25)8-17(29-22(21)20(14)18)12-5-3-2-4-6-12/h2-6,8-11,14,26H,7H2,1H3 1570.0;1324.0;696.0;1325.0;796.0;1225.0;1629.0;1529.0;1404.0 2 70.0653:[c]([c])[c]n[C];71.0686:n([c])n([C])[c];95.0496:c1([c]nn([C])[c]1)[C];107.0491:c1([c]nn([C])[c]1)[C][C];149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;332.0558:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;333.0498:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c]nn[c]4)c2o1)[O])=O;334.0536:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c]nn[c]4)c2o1)[O])=O 388.105921612 CNP0285286 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA VGGWWVLQZNUTMR 223.37097692200592 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0285286 0.00961243830435963
0.5512899053736041 InChI=1S/C22H16N2O5/c1-27-17-8-9-18-19(11-17)28-13-20(21(18)25)29-16-6-4-14(5-7-16)22(26)24-15-3-2-10-23-12-15/h2-13H,1H3,(H,24,26) 405.0;708.0;1784.0;1684.0;1584.0;1585.0;808.0 2 95.0496:[c]1[c][c]n[c]c1[N];107.0491:[c]1[c]c([c][c][c]1)O[C];149.0226:[c]1[c]c([c]c(c1c=O)o)O[C];331.0493:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;332.0558:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;333.0498:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;334.0536:[c]1[c]c([c][c]c1Oc2[c]oc3[c]c([c][c]c3c2=O)[O])C([N][c][c][n])=O 388.105921612 CNP0150732 C22H16N2O5 95.0496:[C5H5N2+H]+H+;107.0491:[C7H6O]+H+;149.0226:[C8H6O3-H]+;331.0493:[C19H11NO5-2H]+;332.0558:[C19H11NO5-H]+;333.0498:[C19H11NO5]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA NKIFPGPKYQFNEV 214.87570555350212 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0150732 0.009426849834731077
0.5372836855313718 InChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3 2252.0;832.0;1068.0;1696.0;1596.0;1934.0;1496.0;2034.0;1037.0;2351.0;1989.0 2 71.0686:[n][c]N([C])[C];95.0496:[c]1[c]c([c][c][c]1)[O];107.0491:[c]1[c]c([c][c][c]1)O[C];115.0859:[C]([C])O[C][C]([C])O[c];116.0905:[C]([C])O[C][C]([C])O[c];135.0812:[c]1[c]c([c][c][c]1)O[C]([C])[C];147.0806:[c]1[c][c]c([c][c]1)n[c][N][C][C];149.0226:[c]([c])c1[c]nc([N][C][C][O])o1;332.0558:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3;333.0498:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3;334.0536:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3 388.10929274 CNP0134913 C19H20N2O5S 71.0686:[C3H4N2+2H]+H+;95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;115.0859:[C6H9O2+H]+H+;116.0905:[C6H9O2+2H]+H+;135.0812:[C9H9O+H]+H+;147.0806:[C9H8N2+2H]+H+;149.0226:[C7H6N2O2-H]+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA WZNPZOQOAOQFMR 209.4165154950563 71.0686_63.4;95.0496_72.9;107.0491_523.3;115.0859_348.9;116.0905_65.0;135.0812_63.4;147.0806_364.7;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 11 29 968 968_CNP0134913 0.009319138707159858
0.5261957304198467 InChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3 1682.0;1275.0;1375.0;1834.0;653.0;1682.0;1582.0;1582.0;1001.0 2 57.0697:[C][C][C][C];70.0653:[C][C][C]([C])[N];71.0686:[C][C][C]([C])[N];95.0496:c([c][c]O[C])([C])[c];107.0491:[c]1[c]c([c][c][c]1)O[C];163.1114:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];332.0558:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O;333.0498:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O;334.0536:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O 388.10929274 CNP0007763 C19H20N2O5S 57.0697:[C4H7+H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;95.0496:[C6H6O]+H+;107.0491:[C7H6O]+H+;163.1114:[C10H12NO]+H+;332.0558:[C15H13N2O5S-H]+;333.0498:[C15H13N2O5S]+;334.0536:[C15H13N2O5S]+H+ UHFFFAOYSA VAYHYENNXRLCNT 205.09477451175292 57.0697_158.6;70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0007763 0.009364027150162796
0.5128642581247872 InChI=1S/C22H16N2O5/c25-17-10-16(28-13-21(27)24-15-6-8-23-9-7-15)11-20-22(17)18(26)12-19(29-20)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,23,24,27) 405.0;1072.0;2034.0;1060.0;2077.0;1013.0 2 95.0496:[c]1[c]c([c][c]n1)=[N];107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c([c][c][c]1)[O])O[C][C]=O;332.0558:[c]([c])[c]-c1[c]c(c2c([c]c([c]c2o1)O[C]C(N=c([c][c])[c][c])=O)[O])=O;333.0498:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c([c]c3o2)O[C]C(N=c[c])=O)[O])=O;334.0536:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)O[C]C(N=c[c][c][n])=O)[O])=O 388.105921612 CNP0349055 C22H16N2O5 95.0496:[C5H5N2+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;332.0558:[C19H12NO5-2H]+;333.0498:[C19H12NO5-H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA MTKOFLIGMWFAHM 199.89858011830304 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0349055 0.00917401787019096
0.463617881522034 InChI=1S/C22H16N2O5/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24/h4-10H,1-3H3 2549.0;1256.0;1784.0;1684.0;1584.0;1013.0 2 95.0496:[c]([c][c][c])[c]O[C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c(c(c1[O])O[C])c=O;332.0558:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O;333.0498:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O;334.0536:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O 388.105921612 CNP0397078 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C8H5O3]+;332.0558:[C18H10N2O5-2H]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA QMOOGRLOGHKXIR 180.7038700114694 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0397078 0.00893737624030353
0.4632214877010669 InChI=1S/C22H16N2O5/c1-12-11-16(25)19(26)20(29-12)18-17(13-7-3-2-4-8-13)23-21(24-18)14-9-5-6-10-15(14)22(27)28/h2-11,26H,1H3,(H,23,24)(H,27,28) 2067.0;1191.0;1772.0;1672.0;1572.0;1574.0 2 95.0496:[c]([c][c])[c][c][C][O];107.0491:[c]1[c][c][c]c([c]1)[C][O];149.0226:c1([C])[c]c(c(c(-[c][c])o1)[O])=O;332.0558:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2;333.0498:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2;334.0536:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2 388.1059216119999 CNP0415422 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;332.0558:[C18H10N2O5-2H]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA JUVKCGCNVOSMGR 180.5493679951489 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0415422 0.008886811869853352
0.4405466710820536 InChI=1S/C22H16N2O5/c1-11(25)29-12-4-6-16-15(10-12)13-8-9-23-19-14-5-7-17(27-2)21(28-3)18(14)22(26)24(16)20(13)19/h4-10H,1-3H3 1967.0;1773.0;1256.0;1673.0;1573.0;1013.0 2 95.0496:[c][c]c([c])O[C][C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c(c(c1[O])O[C])c=O;331.0493:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O;332.0558:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O;333.0498:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O 388.105921612 CNP0391806 C22H16N2O5 95.0496:[C6H6O]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C8H5O3]+;331.0493:[C19H11NO5-2H]+;332.0558:[C19H11NO5-H]+;333.0498:[C19H11NO5]+ UHFFFAOYSA FQPSZMQVMNFOIK 171.71142779015844 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0 6 29 968 968_CNP0391806 0.00871852127808161
0.3550166053142226 InChI=1S/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27) 2044.0;1168.0;2144.0;2044.0;348.0 2 95.0496:[c]([c])[c]c([c])O[C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c]c([c]c2c1O[C]O2)[C]=O;333.0498:[c]1[c]c([c]c(c1[O])[O])C([C]2[C]3[C]([C]4[c]c([c])[C]=[C]N42)C(=NC3=O)[O])=O;334.0536:[c]1[c]c([c]c(c1[O])[O])C([C]2[C]3[C]([C]4[c]c([c])[C]=[C]N42)C(=NC3=O)[O])=O 388.105921612 CNP0232757 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C18H11N2O5-2H]+;334.0536:[C18H11N2O5-H]+ UHFFFAOYSA JAQYPYBTODPTBD 138.37446107126794 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0232757 0.008331475901214162
0.3547055534298653 InChI=1S/C22H16N2O5/c25-17-6-5-15-21(28)18(9-13-3-1-7-23-11-13)29-22(15)20(17)16(10-19(26)27)14-4-2-8-24-12-14/h1-9,11-12,16,25H,10H2,(H,26,27) 2650.0;2648.0;2648.0;1060.0 2 149.0226:[c]1[c]c2C([C]Oc2[c]c1[O])=O;332.0558:[c]([c])[c][C]=C1C(c2[c][c]c(c([C]([C]C(=O)[O])c([c][c][c])[c])c2O1)[O])=O;333.0498:[c]([c])[c][C]([C]C(=O)[O])c1c([c][c]c2C(C(=[C]c([c])[c]n[c])Oc21)=O)[O];334.0536:[c]1[c][c]n[c]c1[C]([C]C(=O)[O])c([c][O])c2[c]C(C(=[C][c][c]n[c])O2)=O 388.105921612 CNP0407116 C22H16N2O5 149.0226:[C8H3O3+H]+H+;332.0558:[C20H14O5-2H]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA GVCQPKFYWVNIKS 138.25322269475583 149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 4 29 968 968_CNP0407116 0.008259315200441361
0.3292280667655222 InChI=1S/C22H16N2O5/c25-17-9-16(28-13-21(27)24-15-7-4-8-23-12-15)10-20-22(17)18(26)11-19(29-20)14-5-2-1-3-6-14/h1-12,25H,13H2,(H,24,27) 2132.0;1072.0;2384.0;2384.0;1056.0 2 95.0496:[c]([c])c([c])-c([c])o;107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c(c(c=O)[c][c]1)[O])O[C];333.0498:[c]1[c][c][c]c([c]1)-[c]oc2[c]c([c]c(c2c=O)[O])O[C]C(=N[c][c][c])[O];334.0536:[c]([c])[c]-[c]oc1[c]c([c]c(c1c=O)[O])O[C]C(=Nc2[c][c][c]n[c]2)[O] 388.105921612 CNP0409631 C22H16N2O5 95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA SKVZNYLASNQZBU 128.32288863754025 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0409631 0.008026016812462239
0.3193745917593484 InChI=1S/C22H16N2O5/c25-16-10-15(28-13-21(27)24-20-8-4-5-9-23-20)11-19-22(16)17(26)12-18(29-19)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,23,24,27) 2132.0;1072.0;2649.0;2384.0;1056.0 2 95.0496:[c]([c])c([c])-c([c])o;107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c(c(c=O)[c][c]1)[O])O[C];333.0498:[c]([c])c([c][c])-c1[c]c(c2c([c]c([c]c2o1)O[C]C(=N[c][c][c])[O])[O])=O;334.0536:[c]1[c][c]c(n[c]1)N=C([C]Oc2[c]c(c(c=O)c([c]2)o[c]-[c][c][c])[O])[O] 388.105921612 CNP0218353 C22H16N2O5 95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA GYMXKFUFOSAHPS 124.48230970898078 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0218353 0.007955959795024482
0.2976093604248581 InChI=1S/C21H16N4O2S/c26-19(22-16-10-4-1-5-11-16)23-20-24(17-12-6-2-7-13-17)21(27)25(28-20)18-14-8-3-9-15-18/h1-15H,(H,22,26) 2648.0;1324.0;915.0 2 149.0226:[c]1[c][c][c]c([c]1)-nsc=[N];334.0536:[c]1[c][c][c]c([c]1)-n2c(n(-[c][c][c])c(=NC(=Nc([c][c])[c][c])[O])s2)=O;335.047:[c]1[c][c][c]c([c]1)-n2c(=NC(=N[c][c])[O])sn(-c3[c][c][c][c][c]3)c2=O 388.099396752 CNP0024858 C21H16N4O2S 149.0226:[C7H5N2S]+;334.0536:[C17H12N4O2S-2H]+;335.047:[C17H12N4O2S-H]+ UHFFFAOYSA OLRDFCMFAFLVLE 115.99889763495712 149.0226_76.1;334.0536_206.1;335.047_618.4 3 29 968 968_CNP0024858 0.007780387447973254
0.2944738325190399 InChI=1S/C19H18ClFN4O2/c20-16-7-14(21)4-3-13(16)6-18-23-19(27-24-18)17-8-15(26)11-25(17)10-12-2-1-5-22-9-12/h1-5,7,9,15,17,26H,6,8,10-11H2 2077.0;1877.0;610.0;2077.0;2648.0;1101.0;1013.0;1772.0;1574.0 2 70.0653:[c]([c])[C][N][C];95.0496:[c]([c]n[c])[C][N][C];107.0491:[c]1[c][c]n[c]c1[C][N];135.0812:[c]1[c][c]n[c]c1[C][N][C][C];147.0806:[c]1[c][c]n[c]c1[C][N][C][C][C];149.0226:[c]([c][c][C]c1n[c]on1)[c]F;163.1114:[c]([c][c])c([c])[C]N1[C][C]([C][C]1)[O];332.0558:[c]([c])[c][C][N][C]([C][C][O])c1nc([C]c2[c][c]c([c]c2Cl)F)no1;334.0536:[c]([c]n[c])[C]N1[C][C]([C][C]1c2nc([C][c]c([c][c]F)Cl)no2)[O] 388.110231716 CNP0012204 C19H18ClFN4O2 70.0653:[C4H5N+2H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H6N2]+H+;135.0812:[C8H9N2+H]+H+;147.0806:[C9H10N2]+H+;149.0226:[C7H4FN2O-2H]+;163.1114:[C10H13NO]+;332.0558:[C16H14ClFN3O2-2H]+;334.0536:[C15H14ClFN4O2-2H]+ UHFFFAOYSA FBEZEOLPHJRXSK 114.77676611308792 70.0653_155.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;334.0536_206.1 9 29 968 968_CNP0012204 0.007897601708232822
0.1764716960981396 InChI=1S/C19H20N2O5S/c1-26-14-6-4-13(5-7-14)16-10-17(22)19(23)18(16)21-27(24,25)15-8-2-12(11-20)3-9-15/h2-9,16-19,21-23H,10H2,1H3 908.0;348.0;1729.0;696.0;1001.0;2020.0;1044.0 2 95.0496:[c]1[c][c][c][c]c1[O];107.0491:[c]1[c][c][c][c]c1O[C];115.0859:[C]1([C][C]([C]([C]1)[O])[O])[c];135.0812:[c]1[c]c([c][c]c1O[C])[C][C];147.0806:[c]1[c]c([c][c]c1O[C])[C]([C])[C];149.0226:[c]([c])S([N][C][C][O])(=O)=O;163.1114:[c]1[c]c([c][c]c1O[C])[C]([C])[C][N] 388.10929274 CNP0085087 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;115.0859:[C6H8O2+2H]+H+;135.0812:[C9H10O]+H+;147.0806:[C10H11O]+;149.0226:[C4H5NO3S+H]+H+;163.1114:[C10H12NO]+H+ UHFFFAOYSA HZFGNHKKLNDUQQ 68.78319345175254 95.0496_72.9;107.0491_523.3;115.0859_348.9;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4 7 29 968 968_CNP0085087 0.007244707538740934
0.0314259318325431 InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27) 1466.0 2 147.0806:N([C][N])=C([N][C][N][C][O])[O] 388.109109472 CNP0061915 C11H16N8O8 147.0806:[C4H8N4O2+2H]+H+ UHFFFAOYSA ZCTXEAQXZGPWFG 12.248853478675176 147.0806_364.7 1 29 968 968_CNP0061915 0.006095613639316744
0.0223476089401677 InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/p-2 1056.0;908.0 2 95.0496:[C](=[C])[C][C][C][C]=O;149.0226:[C](=[C])[C]1[C]C(=[C]O[C]1)C(=O)[O-] 388.10165861982 CNP0150568 C16H20O11-2 95.0496:[C6H7O]+;149.0226:[C8H7O3-2H]+ UHFFFAOYSA RGTONEMDTVVDMY 8.710404800897003 95.0496_72.9;149.0226_76.1 2 29 968 968_CNP0150568 0.006185666453966964
0.0195880090985233 InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-5,8,10-12,15-20H,1-3H2,(H,21,22)(H,23,24) 1256.0;1256.0 2 95.0496:[C]1[C][C][C]=C1[C]=O;149.0226:[C]1[C][C](C(=[C][O])C(=O)[O])[C]=[C]1 388.1005614599999 CNP0251080 C16H20O11 95.0496:[C6H4O+2H]+H+;149.0226:[C8H7O3-2H]+ UHFFFAOYSA KBSHFBMEJDATRW 7.634798378144145 95.0496_72.9;149.0226_76.1 2 29 968 968_CNP0251080 0.0062086332912028456
0.0 InChI=1S/C16H20O11/c1-6(17)23-12-11(22)13(24-7(2)18)15(26-9(4)20)16(27-10(5)21)14(12)25-8(3)19/h12-16H,1-5H3 2 388.10056146 CNP0302679 C16H20O11 UHFFFAOYSA UWXFDTZZBAHDFP 0.0 0 29 968 968_CNP0302679 0.006213354311783385
1.0 InChI=1S/C18H15ClO2S/c1-4-6-7-8-16-11-12-17(22-16)10-9-15(19)13-21-18(20)14(3)5-2/h5,11-12,15H,13H2,1-3H3 448.0;360.0;1291.0;1594.0;348.0;348.0;786.0;1555.0;1645.0;808.0;360.0;708.0 2 57.0692:[C]([C])=[C][C];149.0597:[C]([C])=C([C])C(=O)O[C][C]C#[C];170.9766:C(#C[C]([C][O])Cl)c([c][c])s;214.9665:C(#[C])C#Cc1[c][c]c(C#C[C]([C])Cl)s1;230.9996:C([C])#CC#Cc1[c][c]c(C#C[C]([C])Cl)s1;232.9802:C(#[C])C#Cc1[c][c]c(C#C[C]([C][O])Cl)s1;246.9949:C([C])#CC#Cc1[c][c]c(C#C[C]([C][O])Cl)s1;256.9764:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C])Cl)s1;261.0724:[C]([C])=C([C])C(=O)O[C][C](C#C[c][c][c][c]C#[C])Cl;274.9886:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C]=O)Cl)s1;275.9923:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C]=O)Cl)s1;289.039:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C][C][C])Cl)s1 330.04812840000005 CNP0249037 C18H15ClO2S 57.0692:[C4H7+H]+H+;149.0597:[C9H10O2-H]+;170.9766:[C7H5ClOS-H]+;214.9665:[C12H5ClS-H]+;230.9996:[C13H8ClS]+;232.9802:[C12H5ClOS]+H+;246.9949:[C13H8ClOS]+;256.9764:[C14H8ClOS-2H]+;261.0724:[C15H12ClO2+H]+H+;274.9886:[C14H8ClO2S]+;275.9923:[C14H8ClO2S]+H+;289.039:[C16H11ClOS+2H]+H+ UHFFFAOYSA KCKLGAFEWGJTHI 342.6115934297666 57.0692_170.4;149.0597_188.0;170.9766_40.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;261.0724_23.5;274.9886_763.9;275.9923_64.6;289.039_29.4 12 27 684 684_CNP0249037 1.0
0.8038756621206944 InChI=1S/C18H15ClO2S/c1-3-11-8-13-17(9-16(11)20-2)21-10-14(18(13)22)12-6-4-5-7-15(12)19/h4-10H,3H2,1-2H3 1498.0;1156.0;1256.0;1056.0;1156.0;1281.0;808.0;1932.0;2144.0;1944.0;1224.0;1224.0;1584.0;1897.0;1324.0;1224.0;1180.0;1324.0 2 91.054:[c]1[c][c]c(-[c])[c][c]1;107.0494:[c]1[c][c][c][c]c1O[C];108.0508:[c]1[c][c][c][c]c1O[C];119.0489:c1([C])[c][c][c][c]c1O[C];121.0653:c1([C])[c][c][c][c]c1O[C];147.0802:[C]([C])c1[c]c([c][c]c1O[C])[c];149.0597:[C]([C])c1[c][c]c([c]c1O[C])o;170.9766:[c]([c])c([c]-c([c]o)c=S)Cl;214.9665:[c]1[c][c]c(-c([c])c(c([c])[c])=S)c([c]1)Cl;230.9996:[c]1[c][c]c(-c([c])c(c([c])[c][c])=S)c([c]1)Cl;232.9802:[c]1[c][c]c(-c2[c]o[c]c([c])c2=S)c([c]1)Cl;246.9949:[c]1[c][c]c(-c2[c]oc([c])c([c])c2=S)c([c]1)Cl;256.9764:[c]1[c][c]c(-c2[c]oc([c][c])c([c])c2=S)c([c]1)Cl;261.0724:[C]([C])c1[c]c2c([c]c1O[C])o[c]c(-c([c])[c]Cl)[c]2;274.9886:[c]1[c][c]c(-c2[c]oc([c][c]O[C])[c]c2=S)c([c]1)Cl;275.9923:[c]1[c][c]c(-c2[c]oc([c][c]O[C])[c]c2=S)c([c]1)Cl;285.043:[C]([C])c1[c]c([c][c][c]1)c(c([c])-c2[c][c][c][c]c2Cl)=S;289.039:[C]([C])[c][c]c1c([c])o[c]c(-c2[c][c][c][c]c2Cl)c1=S 330.0481284 CNP0033020 C18H15ClO2S 91.054:[C7H4+2H]+H+;107.0494:[C7H5O+H]+H+;108.0508:[C7H5O+2H]+H+;119.0489:[C8H7O]+;121.0653:[C8H7O+H]+H+;147.0802:[C10H10O]+H+;149.0597:[C9H10O2-H]+;170.9766:[C7H3ClOS]+H+;214.9665:[C12H6ClS-2H]+;230.9996:[C13H7ClS]+H+;232.9802:[C12H6ClOS]+;246.9949:[C13H7ClOS]+H+;256.9764:[C14H6ClOS]+;261.0724:[C15H12ClO2+H]+H+;274.9886:[C14H9ClO2S-H]+;275.9923:[C14H9ClO2S]+;285.043:[C17H12ClS+H]+H+;289.039:[C16H12ClOS+H]+H+ UHFFFAOYSA WTXJWLVRQCLAJA 275.41712151857973 91.054_31.7;107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;147.0802_528.9;149.0597_188.0;170.9766_40.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;261.0724_23.5;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 18 27 684 684_CNP0033020 0.014787818512866806
0.7910974036747903 InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1 1932.0;1256.0;1932.0;708.0;808.0;808.0;1784.0;1534.0;1572.0;2410.0;1324.0;1684.0;1673.0;1286.0;1224.0;348.0;1144.0 2 91.054:[C]([C])[c][c][c][c][c];107.0494:c1([C])[c][c][c][c]c1[O-];108.0508:[C]([C])[c][c][c]c([c])o;119.0489:[C]([C])c1[c][c][c][c]c1[O-];121.0653:[C]([C])c1[c][c][c][c]c1[O-];149.0597:[C]([C])c1[c]c([c][c]c1[O-])c=O;214.9665:c1([C])[c]sc(-c2c([c][c]oc2[C]=O)=O)n1;230.9996:[C]([C])c1[c]c2c([c]c1[O-])o[c]c(c2=O)-[c]s;232.9802:[c]1[c]sc(-c2c(c([c])[c]oc2C([O])=O)=O)n1;234.9761:c1([c])c([c][c][O-])oc(c(c1=O)-[c]s)C([O])=O;246.9949:c1([C])[c]sc(-c2c(c([c])[c]oc2C([O])=O)=O)n1;256.9764:c1([C])[c]sc(-c2c([c]c([c][c][O-])oc2[C]=O)=O)n1;258.9756:[c]1[c]c2c([c]c1[O-])oc(c(c2=O)-[c]s[c])C([O])=O;274.9886:[C]([C])c1[c]c2c([c]c1[O-])oc(c(c2=O)-[c]s)C([O])=O;275.9923:c1([C])[c]sc(-c2c([c]c([c][c][O-])oc2C([O])=O)=O)n1;285.043:[C]([C])c1[c]c2c([c]c1[O-])o[c]c(c2=O)-c3nc([C])[c]s3;289.039:c1([C])[c]sc(-[c]c(C([O])=O)oc2[c]c(c([C])[c][c]2)[O-])n1 330.04416706391 CNP0032241 C16H12NO5S- 91.054:[C7H7]+;107.0494:[C7H4O+2H]+H+;108.0508:[C7H7O]+H+;119.0489:[C8H7O]+;121.0653:[C8H7O+H]+H+;149.0597:[C9H7O2+H]+H+;214.9665:[C10H3NO3S-2H]+;230.9996:[C12H7O3S]+;232.9802:[C10H3NO4S]+;234.9761:[C10H3O5S]+;246.9949:[C11H6NO4S-H]+;256.9764:[C12H4NO4S-H]+;258.9756:[C12H4O5S-H]+;274.9886:[C13H8O5S-H]+;275.9923:[C12H6NO5S]+;285.043:[C15H10NO3S]+H+;289.039:[C14H9NO4S+H]+H+ UHFFFAOYSA PFGDGIBMAMLUQT 271.0391420311712 91.054_31.7;107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;149.0597_188.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;234.9761_47.0;246.9949_70.5;256.9764_30.0;258.9756_27.6;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 17 27 684 684_CNP0032241 0.014564228611409793
0.6771600505627527 InChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19) 1773.0;753.0;1572.0;1672.0;1572.0;1325.0;1325.0;1058.0;753.0;1058.0;2077.0;1977.0;1877.0;1226.0 2 107.0494:[C]1[C][c]c([C]([C])[N]1)[n];108.0508:c1([C][C][N])[c]n[c]n1;119.0489:[C]1[C]c2[c][c]nc2[C][N]1;121.0653:[C]1[C]c2[c][c]nc2[C][N]1;147.0802:[C]1[C]c2c([c])[c]nc2[C]([C])[N]1;163.1113:[C]1[C][c][c][C]([C]c2[c]n[c]n2)[N]1;170.9766:[c]1[c]c([c]c([c]1)[n])Br;232.9802:[c]1[c]c([c]c2c1c([C][C])c([C])n2)Br;234.9761:[c]1[c]c([c]c2c1c([C][C][N])[c]n2)Br;246.9949:[c]1[c]c([c]c2c1c([C][C])c([C][C])n2)Br;258.9756:[c]([c]c1[c][c]c([C][C]c2[c]n[c]n2)n1)Br;274.9886:[c]([c]c1[c][c]c([C]([C]c2[c]n[c]n2)[N])n1)Br;275.9923:[c]([c]c1[c][c]c([C]([C]c2[c]n[c]n2)[N])n1)Br;289.039:[c]1[c]c([c]c2c1c3[C][C][N][C]([C][c][c])c3n2)Br 330.04800858000004 CNP0282926 C15H15BrN4 107.0494:[C6H9N2-2H]+;108.0508:[C5H7N3-H]+;119.0489:[C7H7N2]+;121.0653:[C7H7N2+H]+H+;147.0802:[C9H10N2]+H+;163.1113:[C9H11N3+H]+H+;170.9766:[C6H4BrN+H]+H+;232.9802:[C11H9BrN-H]+;234.9761:[C10H9BrN2-H]+;246.9949:[C12H11BrN-H]+;258.9756:[C11H8BrN3-2H]+;274.9886:[C11H9BrN4-H]+;275.9923:[C11H9BrN4]+;289.039:[C14H13BrN2]+H+ UHFFFAOYSA YEMKOGHBIUALJS 232.00288393028603 107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;147.0802_528.9;163.1113_411.4;170.9766_40.0;232.9802_51.7;234.9761_47.0;246.9949_70.5;258.9756_27.6;274.9886_763.9;275.9923_64.6;289.039_29.4 14 27 684 684_CNP0282926 0.013029394909527097
0.6383549227785956 InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 1134.0;2132.0;2032.0;2132.0;1113.0;1113.0;2132.0;1156.0;1013.0;1529.0;1629.0;1056.0;753.0 2 91.054:[c]1[c][c][c][c]c1[C];107.0494:[c]([c])[C]C(C#N)=[C][N];119.0489:c([c])([c])[C]C(C#N)=[C][N];149.0597:[c]([c])c([c])[C]C(C#N)=C([N])[O];170.9766:[c]1[c][c]c([c]c1[C]C(C#N)=[C])Cl;230.9996:[c]1[c][c]c([c]c1[C]2C(C#N)=[C]O[c]c2o)Cl;232.9802:[c]([c][c]Cl)[C]1C(C#N)=C([N])Oc(c=O)c1o;246.9949:[c]1[c][c]c([c]c1[C]2[C]=C([N])Oc(c=O)c2o)Cl;256.9764:[c]1[c][c]c([c]c1[C]2C(C#N)=[C]Oc(c=O)c2o)Cl;274.9886:[c]([c][c]Cl)[C]1C(C#N)=[C]Oc2c([c]c([C][O])oc12)=O;275.9923:[c]([c][c]Cl)[C]1C(C#N)=[C]Oc2c([c]c([C][O])oc12)=O;285.043:[c]1[c][c]c([c]c1[C]2C(C#N)=C([N])O[c]c2oc([c])[C])Cl;289.039:[c]1[c][c]c([c]c1[C]2[C]=[C]Oc3c([c]c([C][O])oc23)=O)Cl 330.04073451200003 CNP0014266 C16H11ClN2O4 91.054:[C7H5+H]+H+;107.0494:[C6H4N2+2H]+H+;119.0489:[C7H5N2+H]+H+;149.0597:[C8H6N2O+2H]+H+;170.9766:[C10H3ClN-H]+;230.9996:[C12H4ClNO2+H]+H+;232.9802:[C10H4ClN2O3-2H]+;246.9949:[C12H7ClNO3-H]+;256.9764:[C13H4ClNO3]+;274.9886:[C13H5ClNO4]+H+;275.9923:[C13H5ClNO4+H]+H+;285.043:[C15H9ClN2O2]+H+;289.039:[C15H8ClO4+H]+H+ UHFFFAOYSA IXOMHPDEPRMKFN 218.70779726691023 91.054_31.7;107.0494_999.0;119.0489_38.8;149.0597_188.0;170.9766_40.0;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 13 27 684 684_CNP0014266 0.013094379882774967
0.6068133373542062 InChI=1S/C14H19BrO4/c1-12(2)10(15)8(17)5-13(6-18-13)14(12)4-3-7(16)9-11(14)19-9/h8-11,17H,3-6H2,1-2H3 1072.0;1392.0;1244.0;1592.0;1392.0;1492.0;1056.0;1516.0;696.0;1244.0;796.0 2 57.0692:[C]([C])([C])[C];108.0508:[C]1([C]O1)[C]([C])[C]([C])[C];149.0597:[C]1[C]C([C]2[C]([C]1[C]([C])[C])O2)=O;214.9665:[C]1([C]C2([C]O2)[C][C]([C])[C]1Br)[O];230.9996:[C]1([C]C2([C]O2)[C]C([C])([C])[C]1Br)[O];246.9949:[C]([C]C1([C]O1)[C]([C])[C]2[C]O2)([C]Br)[O];256.9764:[C]1[C]C([C]2[C]([C]1[C]([C])[C]([C][O])Br)O2)=O;274.9886:[C]([C]C1([C]O1)[C]([C])[C]2[C]([C]=O)O2)([C]Br)[O];275.9923:[C]([C]C1([C]O1)[C]([C])[C]2[C]([C]=O)O2)([C]Br)[O];285.043:[C]([C])C1([C]2[C]O2)C([C])([C])[C]([C][C]C31[C]O3)Br;289.039:[C]1([C]C2([C]O2)C([C])([C]3[C]O3)C([C])([C])[C]1Br)[O] 330.04667118800006 CNP0432032 C14H19BrO4 57.0692:[C4H7+H]+H+;108.0508:[C7H10O-2H]+;149.0597:[C9H10O2-H]+;214.9665:[C8H10BrO2-2H]+;230.9996:[C9H13BrO2-H]+;246.9949:[C9H11BrO3]+H+;256.9764:[C10H12BrO3-2H]+;274.9886:[C10H11BrO4]+H+;275.9923:[C10H11BrO4+H]+H+;285.043:[C13H17BrO2]+H+;289.039:[C12H17BrO3]+H+ UHFFFAOYSA NPINTMJCJIMFCQ 207.90128442535905 57.0692_170.4;108.0508_35.8;149.0597_188.0;214.9665_70.5;230.9996_57.0;246.9949_70.5;256.9764_30.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 11 27 684 684_CNP0432032 0.012364562633038525
0.385674630615462 InChI=1S/C11H8F6N2O3/c1-9(10(12,13)14,11(15,16)17)8(20)18-6-3-2-4-7(5-6)19(21)22/h2-5H,1H3,(H,18,20) 1012.0;1672.0;1572.0;1708.0;1784.0;1572.0 2 108.0508:[c]1[c][c]c([c][c]1)N=O;230.9996:c([c])([c])N=C([C](C(F)(F)F)C(F)(F)F)[O];274.9886:[c]([c][c]N(=O)=O)N=C([C](C(F)(F)F)C(F)(F)F)[O];275.9923:[c]([c][c]N(=O)=O)N=C([C](C(F)(F)F)C(F)(F)F)[O];285.043:c([c])([c][c]N(=O)=O)N=C(C([C])([C](F)F)C(F)(F)F)[O];289.039:c([c])([c][c]N(=O)=O)N=[C]C([C])(C(F)(F)F)C(F)(F)F 330.04391143600003 CNP0156466 C11H8F6N2O3 108.0508:[C6H4NO+H]+H+;230.9996:[C7H3F6NO]+;274.9886:[C7H2F6N2O3-H]+;275.9923:[C7H2F6N2O3]+;285.043:[C9H6F5N2O3]+;289.039:[C9H4F6N2O2+2H]+H+ UHFFFAOYSA AFJAOHMCWANYRF 132.13659974060008 108.0508_35.8;230.9996_57.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 6 27 684 684_CNP0156466 0.010351242207898041
0.2729223998355969 InChI=1S/C14H19IO/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h11,13,16H,1-3,5,7,9,12,14H2 696.0;696.0;686.0;348.0;348.0;348.0;348.0 2 57.0692:[C]([C])[C][C];91.054:[C]([C][C])C#CC#[C];95.0846:[C]([C])[C][C][C][C]=[C];107.0494:C([C])#CC#C[C][C][O];108.0508:C([C])#CC#C[C][C][O];121.0653:[C]([C])C#CC#C[C][C][O];163.1113:[C]([C][C][C][C])C#CC#C[C][C][O] 330.048063228 CNP0434691 C14H19IO 57.0692:[C4H8]+H+;91.054:[C7H6]+H+;95.0846:[C7H12-H]+;107.0494:[C7H7O]+;108.0508:[C7H7O]+H+;121.0653:[C8H9O]+;163.1113:[C11H15O]+ UHFFFAOYSA USDJMPOEDBMDSE 93.50637829034972 57.0692_170.4;91.054_31.7;95.0846_25.3;107.0494_999.0;108.0508_35.8;121.0653_47.6;163.1113_411.4 7 27 684 684_CNP0434691 0.009338586595143833
0.2162708767383233 InChI=1S/C15H10N2O7/c18-6-1-2-7-10(5-6)24-15(23)11(12(7)19)17-13(20)8-3-4-9(16-8)14(21)22/h1-5,16,18-19H,(H,17,20)(H,21,22) 2648.0;2648.0;348.0;1224.0;2384.0 2 230.9996:[c]1[c]c(C([N][c]c(=O)o[c][c])=O)nc1C([O])=O;246.9949:c1([c])[c]c(c(c(=O)o1)[N]C([c]n[c]C([O])=O)=O)[O];275.9923:[c]([c]c1[c]c(c(c(=O)o1)[N]C([c]n[c]C([O])=O)=O)[O])[O];285.043:[c]1[c]c([c]c2c1c(c(c(=O)o2)[N]C(c3[c][c][c]n3)=O)[O])[O];289.039:[c]1[c]c(C([N]c2c(c([c])c([c])oc2=O)[O])=O)nc1C([O])=O 330.04880066 CNP0156175 C15H10N2O7 230.9996:[C10H5N2O5-2H]+;246.9949:[C10H5N2O6-2H]+;275.9923:[C11H6N2O7-2H]+;285.043:[C14H8N2O5]+H+;289.039:[C13H8N2O6]+H+ UHFFFAOYSA CQPVSTSBYGSXSS 74.09690969176958 230.9996_57.0;246.9949_70.5;275.9923_64.6;285.043_26.4;289.039_29.4 5 27 684 684_CNP0156175 0.009301443784996965
1.0 InChI=1S/C20H19ClN2O4/c1-12(22-11-13-4-3-5-15(21)10-13)19-17(20(24)25)18(23-27-19)14-6-8-16(26-2)9-7-14/h3-10,12,22H,11H2,1-2H3,(H,24,25) 843.0;348.0;1672.0;348.0;1572.0;1572.0;1325.0;920.0;686.0;798.0;898.0;438.0;1767.0;2543.0;2549.0;1657.0;1757.0;1663.0;865.0;1772.0;1772.0;1672.0;1684.0;1224.0 2 93.0698:[c]1[c][c][c][c]c1[C];107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c]c([c][c]c1O[C])-[c];133.0857:[c]1[c][c][c][c]c1[C][N][C][C];147.0799:[c]1[c]c([c][c]c1O[C])-c([c])[n];148.0841:[c]([c][c])c([c])[C][N][C]([C])[c]o;149.06:[c]([c])c([c])[C][N][C]([C])[c]o[n];163.111:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o;164.1146:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o;177.111:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o[n];225.0503:[c]1[c]c([c][c]c1O[C])-c2c(c([C][C])on2)[C]=O;243.0332:[c]1[c][c]c([c]c1[C][N][C]([C])c2[c]c(-[c])no2)Cl;261.0714:[c]1[c][c]c([c]c1[C][N][C]([C])c2[c]c(-[c][c])no2)Cl;279.1083:[c]([c])c([c])[C][N][C]([C])c1[c]c(-c2[c][c]c([c][c]2)O[C])no1;285.045:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-[c][c])no2)[C]=O)Cl;291.039:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-[c])no2)C(=O)[O])Cl;331.0518:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];332.0556:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];333.0493:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];334.0508:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-c3[c][c][c][c][c]3)no2)[C]=O)Cl;335.1522:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)[C]=O;336.1567:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)[C]=O;353.162:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)C(=O)[O] 386.103334768 CNP0015380 C20H19ClN2O4 93.0698:[C7H6+2H]+H+;107.0492:[C7H7O]+;108.0527:[C7H7O]+H+;121.0654:[C8H7O+H]+H+;133.0857:[C9H11N]+;147.0799:[C9H6NO+2H]+H+;148.0841:[C9H11NO-H]+;149.06:[C8H10N2O-H]+;163.111:[C10H11NO+H]+H+;164.1146:[C10H11NO+2H]+H+;177.111:[C10H11N2O+H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C13H10ClN2O-2H]+;261.0714:[C14H11ClN2O+2H]+H+;279.1083:[C17H16N2O2-H]+;285.045:[C15H11ClN2O2-H]+;291.039:[C14H12ClN2O3]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA OOGIIAPQPDUUCX 381.25242112698186 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;148.0841_40.7;149.06_81.4;163.111_236.8;164.1146_18.1;177.111_23.3;225.0503_15.9;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 24 43 978 978_CNP0015380 1.0
0.9201331251505154 InChI=1S/C20H19ClN2O4/c1-26-17-6-7-18-14(10-17)11-22(9-8-16-12-27-20(25)23(16)18)19(24)13-2-4-15(21)5-3-13/h2-7,10,16H,8-9,11-12H2,1H3 1682.0;653.0;1582.0;753.0;1582.0;1682.0;610.0;1058.0;1058.0;438.0;991.0;958.0;958.0;1058.0;1418.0;1582.0;1070.0;1889.0;2077.0;1113.0;1977.0 2 57.0693:[C][C][C][C];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0527:[c]1[c]c([c][c][c]1)O[C];121.0654:[c]1[c]c([c]c([C])[c]1)O[C];147.0799:[c]1[c]c([c][c][c]1)C([N][C][C])=O;148.0841:[c]1[c]c([c]c([C][N][C])[c]1)O[C];163.111:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];164.1146:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];177.111:[c]1[c]c([c]c([C])c1[N][C]([C])[C])O[C];225.0503:[c]([c]c([c])C([N][C][C][C][C][O])=O)c([c])Cl;243.0332:[c]1[c]c([c][c]c1Cl)C([N][C]c2[c][c][c][c][c]2)=O;261.0714:[c]1[c]c([c][c]c1Cl)C(N2[C][C][C]([C])[N][c][c][C]2)=O;279.1083:[c][c]c([c][c])C(N1[C][C][C][N]c2[c][c]c([c]c2[C]1)O[C])=O;285.045:[c]1[c]c([c][c]c1Cl)C(N([C][C])[C]c2[c]c([c][c][c]2)[O])=O;291.039:[c]1[c]c([c][c]c1Cl)C([N][C][c]c([c])N2[C][C]OC2=O)=O;331.0518:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;332.0556:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;333.0493:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;335.1522:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C])N(c3[c][c]c([c]c3[C]2)O[C])[C]=O)=O;336.1567:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C])N(c3[c][c]c([c]c3[C]2)O[C])[C]=O)=O;353.162:[c]1[c]c([c][c][c]1)C(N2[C][C][C]3[C]OC(N3c4[c][c]c([c]c4[C]2)O[C])=O)=O 386.103334768 CNP0007762 C20H19ClN2O4 57.0693:[C4H7+H]+H+;107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H8O]+H+;147.0799:[C9H8NO]+H+;148.0841:[C9H10NO]+;163.111:[C10H12NO]+H+;164.1146:[C10H12NO+H]+H+;177.111:[C11H13NO+H]+H+;225.0503:[C11H11ClNO2]+H+;243.0332:[C14H8ClNO+H]+H+;261.0714:[C14H13ClN2O]+H+;279.1083:[C17H17N2O2-2H]+;285.045:[C16H13ClNO2-H]+;291.039:[C14H10ClN2O3+H]+H+;331.0518:[C16H12ClN2O4]+;332.0556:[C16H12ClN2O4]+H+;333.0493:[C16H12ClN2O4+H]+H+;335.1522:[C20H19N2O3]+;336.1567:[C20H19N2O3]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA LOEFSTZFXLQOFL 350.8029817227702 57.0693_92.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;163.111_236.8;164.1146_18.1;177.111_23.3;225.0503_15.9;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 21 43 978 978_CNP0007762 0.024601403685860865
0.9012446970861124 InChI=1S/C20H19ClN2O4/c1-26-17-8-13-6-7-23(20(25)10-14(13)9-18(17)27-2)12-19(24)22-16-5-3-4-15(21)11-16/h3-9,11H,10,12H2,1-2H3,(H,22,24) 2077.0;1256.0;1684.0;1529.0;1584.0;1584.0;920.0;1256.0;798.0;898.0;438.0;1213.0;1672.0;796.0;653.0;1977.0;2384.0;2241.0 2 93.0698:[C]=[C]c([c])c([c])[C];107.0492:[c]1[c][c]c([c][c]1)O[C];108.0527:[c]([c])c([c])N=C([C])[O];121.0654:[c]1[c][c]c([c]c1[C])O[C];147.0799:[C]=[C]c1[c][c]c([c]c1[C])O[C];148.0841:[C]1=[C]c([c])c([c])[C]C(N1[C])=O;149.06:[c]1[c]c(c([c]c1[C])O[C])O[C];225.0503:[c]1[c][c]c([c]c1Cl)N=C([C][N]C([C])=O)[O];261.0714:[c]1[c][c]c([c]c1Cl)N=C([C][N][C]=[C][c]c([c])[C])[O];285.045:[c]1[c][c]c([c]c1Cl)N=C([C]N([C])C([C]c([c])[c][c])=O)[O];291.039:[c]([c])c([c]c([c])Cl)N=C([C][N]C([C][c][c][c]O[C])=O)[O];331.0518:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];332.0556:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];333.0493:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];334.0508:[c]1[c][c]c([c]c1Cl)N=[C][C]N2[C]=[C]c3[c][c]c([c]c3[C]C2=O)O[C];335.1522:[c]1[c][c]c([c][c]1)N=[C][C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C];336.1567:[c]1[c][c]c([c][c]1)N=[C][C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C];353.162:[c]1[c][c]c([c][c]1)N=C([C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C])[O] 386.103334768 CNP0389576 C20H19ClN2O4 93.0698:[C7H6+2H]+H+;107.0492:[C7H4O+2H]+H+;108.0527:[C6H6NO]+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C9H8NO+H]+H+;149.06:[C9H10O2-H]+;225.0503:[C10H9ClN2O2]+H+;261.0714:[C14H12ClN2O+H]+H+;285.045:[C15H12ClN2O2-2H]+;291.039:[C14H13ClN2O3-H]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA IRPBBIQUQNEJLR 343.6017227919337 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;149.06_81.4;225.0503_15.9;261.0714_51.8;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 18 43 978 978_CNP0389576 0.024307181433787788
0.8589273691241095 InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2 1729.0;1934.0;1834.0;1504.0;1834.0;1201.0;798.0;991.0;898.0;438.0;1629.0;1113.0;843.0;1932.0;808.0;1662.0;2034.0;2548.0 2 107.0492:[C]1[C][N][C][C]N1[c][c];108.0527:[c]([c]c=O)[C]N([C])[C];121.0654:[C]1[C]N([C][C][N]1)[C][c][c];133.0857:[c]1[c][c]c([c][c]1)N([C])[C][C];147.0799:[c][c][c]c([c])N1[C][C][N][C][C]1;149.06:[c]1[c]c(c([c])[C])[c]c(c1[O])[O];163.111:[c]1[c][c]c([c][c]1)N2[C][C][N][C][C]2;177.111:[C]1[C]N([C][C]N1[c][c])[C][c][c]c=O;261.0714:[c]1[c][c]c([c]c1Cl)N2[C][C]N([C][C]2)[C][c][c]c=O;279.1083:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)o[c]c3[c];285.045:[c]1[c][c]c([c]c1Cl)[N][C][C][N][C]c2[c]c(=O)o[c]c2[c];291.039:[C]1[C]N([C][C]N1[c][c][c]Cl)[C]c2[c]c(=O)oc([c]2)[c][O];331.0518:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;332.0556:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;333.0493:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;335.1522:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c][c]c4[O];336.1567:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c][c]c4[O];353.162:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c]c(c4[O])[O] 386.103334768 CNP0384643 C20H19ClN2O4 107.0492:[C6H9N2-2H]+;108.0527:[C6H7NO-H]+;121.0654:[C7H11N2-2H]+;133.0857:[C9H10N]+H+;147.0799:[C9H12N2-H]+;149.06:[C9H7O2+H]+H+;163.111:[C10H12N2+2H]+H+;177.111:[C10H12N2O]+H+;261.0714:[C14H15ClN2O-H]+;279.1083:[C17H16N2O2-H]+;285.045:[C15H12ClN2O2-2H]+;291.039:[C14H13ClN2O3-H]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA IXFSHHDRVOOJGA 327.4681390507956 107.0492_555.0;108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;149.06_81.4;163.111_236.8;177.111_23.3;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 18 43 978 978_CNP0384643 0.024060262226380923
0.8405556272489056 InChI=1S/C20H19ClN2O4/c1-26-16-6-4-12(21)10-13(16)11-3-5-15-14(9-11)20(25)23-8-7-17(27-2)18(23)19(24)22-15/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,22,24) 686.0;1977.0;786.0;1877.0;1877.0;920.0;1762.0;798.0;898.0;438.0;1762.0;2648.0;2077.0;710.0;1213.0;1977.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c][c][c]c(-[c])c1O[C];147.0799:[c]1[c][c][c]c(-c([c])[c])c1O[C];148.0841:[c][c]c([c])-c([c])c([c][c])O[C];225.0503:[c]1[c]c([c]c(c1N=[C][O])[C]=O)-c([c])c([c])O[C];243.0332:[c]1[c]c([c]c([c]1)[C]=O)-c2[c]c([c][c]c2O[C])Cl;285.045:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])-c3[c]c([c][c][c]3)Cl;291.039:[c]1[c]c([c]c2c1N=C([C]([C]O[C])[N]C2=O)[O])-[c][c][c]Cl;331.0518:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;332.0556:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;333.0493:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;334.0508:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c]c([c][c][c]4)Cl;335.1522:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];336.1567:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];353.162:[c]1[c]c([c]c2c1N=C([C]3[C]([C][C]N3C2=O)O[C])[O])-c4[c][c][c][c]c4O[C] 386.103334768 CNP0159714 C20H19ClN2O4 107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C10H9O+2H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C14H9ClO2-H]+;285.045:[C15H7ClN2O2+2H]+H+;291.039:[C14H10ClN2O3+H]+H+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA PPFNTMIOWNOCGM 320.46386798055414 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;243.0332_14.8;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 16 43 978 978_CNP0159714 0.023558036989564695
0.7967274286687455 InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) 460.0;360.0;2549.0;360.0;2449.0;1324.0;1324.0;798.0;898.0;438.0;796.0;896.0;1684.0;1531.0;708.0 2 93.0698:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];108.0527:[c]1[c][c][c]c([c]1)[C][O];121.0654:[c]1[c][c][c]c([c]1)[C]O[c];147.0799:[c]1[c]c([c]c2c1[c][c]n2)O[C];148.0841:[c]1[c]c([c]c2c1[c][c]n2)O[C];225.0503:c1([C][C](C(=O)[O])N=[C][C]Cl)[c]n[c]c1[c];279.1083:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c(c([C][C]C(=O)[O])[c])[c][c]2;291.039:[c]1[c]c([c]c2c1c([C][C](C(=O)[O])N=[C][C]Cl)[c]n2)O[C];331.0518:[c]([c])c([c])[C]Oc1[c][c]c([c][C][C](C(=O)[O])N=C([C]Cl)[O])[c][c]1;332.0556:[c]([c])c([c])[C]Oc1[c][c]c([c][C][C](C(=O)[O])N=C([C]Cl)[O])[c][c]1;333.0493:[c]1[c]c([c]c2c1c([C][C](C(=O)[O])N=C([C]Cl)[O])[c]n2)O[C][c][c];335.1522:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=[C][C])[c]nc3[c]2;336.1567:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=[C][C])[c]nc3[c]2;353.162:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=C([C])[O])[c]nc3[c]2 386.103334768 CNP0008038 C20H19ClN2O4 93.0698:[C7H7+H]+H+;107.0492:[C7H7O]+;108.0527:[C7H7O]+H+;121.0654:[C8H7O+H]+H+;147.0799:[C9H7NO+H]+H+;148.0841:[C9H7NO+2H]+H+;225.0503:[C10H8ClN2O2+H]+H+;279.1083:[C18H15O3]+;291.039:[C14H12ClN2O3]+;331.0518:[C17H15ClNO4-H]+;332.0556:[C17H15ClNO4]+;333.0493:[C16H15ClN2O4-H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA AHLXYBMYSMXNBD 303.754261158234 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;279.1083_16.7;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 15 43 978 978_CNP0008038 0.023121029494230085
0.5607059825539277 InChI=1S/C15H16F6N2O3/c1-3-13(14(16,17)18,15(19,20)21)23-12(25)22-10-7-5-9(6-8-10)11(24)26-4-2/h5-8H,3-4H2,1-2H3,(H2,22,23,25) 865.0;908.0;853.0;1837.0;1572.0;1684.0;1967.0;1148.0;1048.0;305.0;696.0 2 107.0492:[c]1[c]c([c][c][c]1)[C]=O;108.0527:[c]([c])c([c][c])[N][C][O];121.0654:[C]([C])O[C]c([c][c])[c][c];147.0799:[C]([C])O[C]c1[c][c]c([c][c]1)[N];148.0841:[C]([C])O[C]c1[c][c]c([c][c]1)[N];149.06:[C]([C])OC(c1[c][c][c][c][c]1)=O;225.0503:C([C])(C(F)(F)F)(C(F)(F)F)N=C([N])[O];243.0332:[C]([C])C(C(F)(F)F)(C(F)(F)F)N=[C][N][c][c];285.045:[c]1[c][c][c][c]c1[N]C(=N[C](C(F)(F)F)C(F)(F)F)[O];331.0518:[c]1[c]c([c][c]c1[N]C(=N[C](C(F)(F)F)C(F)(F)F)[O])C(=O)[O];332.0556:[C]([C])OC([c][c][c][c][N]C(=N[C](C(F)(F)F)C(F)(F)F)[O])=O 386.106511692 CNP0201038 C15H16F6N2O3 107.0492:[C7H4O+2H]+H+;108.0527:[C6H6NO]+;121.0654:[C8H9O]+;147.0799:[C9H10NO-H]+;148.0841:[C9H10NO]+;149.06:[C9H9O2]+;225.0503:[C5H4F6N2O+2H]+H+;243.0332:[C8H6F6N2-H]+;285.045:[C10H6F6N2O]+H+;331.0518:[C11H6F6N2O3+2H]+H+;332.0556:[C11H9F6N2O3]+H+ UHFFFAOYSA WQHLKNWMDDNALL 213.77051338906816 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;149.06_81.4;225.0503_15.9;243.0332_14.8;285.045_21.5;331.0518_999.0;332.0556_125.8 11 43 978 978_CNP0201038 0.019432624301167354
0.5207914261217153 InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26) 2550.0;2169.0;1672.0;1572.0;1268.0;1256.0;920.0;360.0;1922.0;1586.0;1932.0;2448.0;1932.0;1268.0 2 107.0492:[c]1[c][c][c][c]c1[C][O];108.0527:[C]([C][O])([C]([O])[O])[O];133.0857:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0841:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.06:[c]1[c][c]c([c][c]1)O[C]O[C][C];225.0503:[c]1[c][c]c([c]c1C(=O)[O])nc2[c][c][c][c]c2[O];243.0332:[c]1[c][c]c(c2c1nc(c([c])C(=O)[O])[c]n2)O[C][O];279.1083:[c]([c])[c]n[c]c([c][c][c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];285.045:[c]1[c][c]c(c2c1nc(c([c])C(=O)[O])c([c])n2)O[C]([C][O])[O];291.039:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c(c3n2)O[C][C]([C])[O];317.1382:[c][c][c]c([c])nc1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];331.0518:[c]1[c][c]c(c2c1nc([c]C(=O)[O])[c]n2)O[C]3[C]([C]([C]([C]O3)[O])[O])[O];332.0556:[c]1[c][c]c(c2c1nc([c]C(=O)[O])[c]n2)O[C]3[C]([C]([C]([C]O3)[O])[O])[O];334.0508:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c(c3n2)O[C]([C][O])O[C]([C])[C] 386.1114009159999 CNP0348967 C19H18N2O7 107.0492:[C7H4O+2H]+H+;108.0527:[C3H5O4+2H]+H+;133.0857:[C6H10O3+2H]+H+;148.0841:[C6H11O4]+H+;149.06:[C9H8O2]+H+;225.0503:[C13H7NO3]+;243.0332:[C12H6N2O4]+H+;279.1083:[C14H16NO5]+H+;285.045:[C14H9N2O5]+;291.039:[C16H9N2O4-2H]+;317.1382:[C17H17NO5+H]+H+;331.0518:[C15H12N2O7-H]+;332.0556:[C15H12N2O7]+;334.0508:[C18H12N2O5-2H]+ UHFFFAOYSA RNQLDRYNCNBADM 198.55299211107769 107.0492_555.0;108.0527_31.8;133.0857_16.7;148.0841_40.7;149.06_81.4;225.0503_15.9;243.0332_14.8;279.1083_16.7;285.045_21.5;291.039_18.5;317.1382_17.4;331.0518_999.0;332.0556_125.8;334.0508_51.8 14 43 978 978_CNP0348967 0.019223036235687663
0.5098979888050014 InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 448.0;1325.0;1303.0;1596.0;1572.0;372.0;808.0;460.0;1696.0;2649.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0527:[c]([c])c([c][c])C([C])=O;121.0654:[c]1[c][c][c]c([c]1)C([C])=O;149.06:c1([C])[c]c(n[c]n1)Oc([c])[c];225.0503:[c]1[c][c][c]c([c]1)[C][C]Sc2nc([C])[c][c]n2;243.0332:[c]1[c][c][c]c([c]1)C([C]Sc2n[c][c]c(n2)[O])=O;261.0714:[c]1[c][c][c]c([c]1)C([C]Sc2nc([C])[c]c(n2)[O])=O;291.039:[c]1[c][c]c2[c][c]c([c]c2[c]1)O[c]n[c]S[C]C([c][c][c])=O;331.0518:[c]1[c][c][c]c([c]1)C([C]S[c]n[c]Oc2[c][c]c3[c][c][c][c]c3[c]2)=O;332.0556:[c]1[c][c]c2[c][c]c([c]c2[c]1)Oc3[c][c]nc(n3)S[C]C([c][c][c])=O 386.108898816 CNP0295341 C23H18N2O2S 107.0492:[C7H5O+H]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H7O+H]+H+;149.06:[C8H6N2O+2H]+H+;225.0503:[C13H11N2S-2H]+;243.0332:[C12H8N2O2S-H]+;261.0714:[C13H11N2O2S+H]+H+;291.039:[C17H11NO2S-2H]+;331.0518:[C20H14NO2S-H]+;332.0556:[C19H12N2O2S]+ UHFFFAOYSA KDDXEPFKCPQIAW 194.39984275968544 107.0492_555.0;108.0527_31.8;121.0654_27.8;149.06_81.4;225.0503_15.9;243.0332_14.8;261.0714_51.8;291.039_18.5;331.0518_999.0;332.0556_125.8 10 43 978 978_CNP0295341 0.01895713620171808
0.4567120418175865 InChI=1S/C20H19ClN2O4/c1-26-13-9-17-19(24)22-16-5-3-11(7-15(16)20(25)23(17)10-13)14-8-12(21)4-6-18(14)27-2/h3-8,13,17H,9-10H2,1-2H3,(H,22,24) 686.0;786.0;2649.0;920.0;1762.0;798.0;898.0;438.0;1762.0;2648.0;2077.0;710.0;1213.0;2077.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c][c][c]c(-[c])c1O[C];147.0799:[c]1[c][c][c]c(-c([c])[c])c1O[C];148.0841:[c][c]c([c])-c([c])c([c][c])O[C];225.0503:[c]1[c]c([c]c(c1N=[C][O])[C]=O)-c([c])c([c])O[C];243.0332:[c]1[c]c([c]c([c]1)[C]=O)-c2[c]c([c][c]c2O[C])Cl;285.045:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])-c3[c]c([c][c][c]3)Cl;291.039:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C][N]C2=O)[O])c1O[C])Cl;332.0556:[c]1[c]c([c]c(-[c][c][c]C(N2[C][C]([C][C]2[C][O])O[C])=O)c1O[C])Cl;334.0508:[c]1[c]c([c]c2c1N=[C][C]3[C][C][C]N3C2=O)-c4[c]c([c][c]c4O[C])Cl;335.1522:[c]1[c]c([c]c2c1N=[C][C]3[C][C]([C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];336.1567:[c]1[c]c([c]c2c1N=[C][C]3[C][C]([C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];353.162:[c]1[c]c([c]c2c1N=C([C]3[C][C]([C]N3C2=O)O[C])[O])-c4[c][c][c][c]c4O[C] 386.103334768 CNP0257062 C20H19ClN2O4 107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C10H9O+2H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C14H9ClO2-H]+;285.045:[C15H7ClN2O2+2H]+H+;291.039:[C14H9ClN2O3+2H]+H+;332.0556:[C17H17ClNO4-2H]+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA QYQQERQDVBPPHP 174.12257170080227 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;243.0332_14.8;285.045_21.5;291.039_18.5;332.0556_125.8;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 14 43 978 978_CNP0257062 0.018444120131033463
0.4254893440351013 InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) 2449.0;2448.0;1672.0;1837.0;1529.0;1837.0;2449.0;348.0;1672.0;348.0;1685.0;2032.0;1772.0 2 108.0527:[C]([C])N=C(c([c])[c])[O];121.0654:[C]([C]c1c([C])n[c][c]1)[N];133.0857:[C][C]c1c([C])nc([c])c1[c];147.0799:[C]([C]c1c([C])nc([c])c1[c])[N];148.0841:[C]([C][c][c][C])N=C(c([c])[c])[O];149.06:[c]1[c]c([c]c2[c]c([C])nc12)F;177.111:[C]([C]c1c([C])nc([c])c1[c])N=[C][O];225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];261.0714:[C]([C][c][c][C])N=[C]c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O;279.1083:[C]([C][c]c([C])[n])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];285.045:[c]1[c]c([c]c2c([C][C]N=C([c][c][c]N(=O)=O)[O])[c]nc12)F;331.0518:[C]([C][c]c([c][c]F)[c][c])N=C(c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O)[O];332.0556:[c][c]c([c][c][c][C][C]N=C([c][c]c([c]c([c])N(=O)=O)N(=O)=O)[O])F 386.1026478 CNP0009003 C18H15FN4O5 108.0527:[C6H7NO-H]+;121.0654:[C7H8N2]+H+;133.0857:[C9H10N]+H+;147.0799:[C9H10N2]+H+;148.0841:[C9H10NO]+;149.06:[C9H7FN]+H+;177.111:[C10H11N2O+H]+H+;225.0503:[C8H6N3O5]+H+;261.0714:[C12H9N3O4+H]+H+;279.1083:[C12H12N4O4+2H]+H+;285.045:[C14H10FN3O3-2H]+;331.0518:[C15H10FN3O5]+;332.0556:[C15H11FN3O5]+ UHFFFAOYSA HROYKUUQJQTILM 162.21884257711372 108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;148.0841_40.7;149.06_81.4;177.111_23.3;225.0503_15.9;261.0714_51.8;279.1083_16.7;285.045_21.5;331.0518_999.0;332.0556_125.8 13 43 978 978_CNP0009003 0.01772144614350359
0.4253744654182573 InChI=1S/C20H22N2O2S2/c1-25-19(13-15-9-5-3-6-10-15)17(23)22-20(26-2,18(24)21-19)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,21,24)(H,22,23) 448.0;1596.0;1496.0;1572.0;720.0;882.0;982.0 2 93.0698:[c]1[c][c][c]c([c]1)[C];147.0799:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];148.0841:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];243.0332:[c]([c])[C]C1(C(=N[C](C(=N1)[O])S[C])[O])S[C];261.0714:[c]1[c][c][c]c([c]1)[C]C2(C(=N[C]([C])C(=N2)[O])[O])S[C];331.0518:[c]1[c][c][c]c([c]1)[C]C2(C(=NC([C][c][c][c])(C(=N2)[O])[S])[O])S[C];332.0556:[c]1[c][c][c]c([c]1)[C]C2(C(=NC([C][c][c][c])(C(=N2)[O])[S])[O])S[C] 386.112269944 CNP0399936 C20H22N2O2S2 93.0698:[C7H7+H]+H+;147.0799:[C9H8NO]+H+;148.0841:[C9H8NO+H]+H+;243.0332:[C9H11N2O2S2]+;261.0714:[C13H14N2O2S-H]+;331.0518:[C16H16N2O2S2-H]+;332.0556:[C16H16N2O2S2]+ UHFFFAOYSA JNYUWTYXFKBOOZ 162.17504482630622 93.0698_18.5;147.0799_203.5;148.0841_40.7;243.0332_14.8;261.0714_51.8;331.0518_999.0;332.0556_125.8 7 43 978 978_CNP0399936 0.017699692179073016
0.1840206638562849 InChI=1S/C15H14N8O5/c16-13-12-14(19-7-18-13)21(8-20-12)3-1-2-17-15(24)9-4-10(22(25)26)6-11(5-9)23(27)28/h4-8H,1-3H2,(H,17,24)(H2,16,18,19) 1530.0;2650.0;348.0;1226.0;1774.0;1530.0;1586.0;853.0;348.0;1631.0;1933.0;305.0 2 107.0492:[C][C][C]n1[c]n[c][c]1;108.0527:c1(c([c]n[c]n1)[n])[N];115.0875:[C]([C][C]n[c])N=[C][O];121.0654:[C][C][C]n1[c]n[c]c1[n];148.0841:[C]([C])n1[c]nc2[c]n[c]nc21;149.06:c1(c2c(n[c]n1)n([C])[c]n2)[N];164.1146:[C][C][C]n1[c]nc([c][N])c1n[c];177.111:[C][C][C]n1[c]nc2c([N])n[c]nc21;225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];261.0714:[C]([C][C]n[c])N=[C]c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O;279.1083:[C]([C][C]n[c][n])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];317.1382:[C]([C][C]n1[c]nc([c][N])c1n[c])N=C(c([c])[c]c([c])N(=O)=O)[O] 386.1087155479999 CNP0131846 C15H14N8O5 107.0492:[C6H7N2]+;108.0527:[C4H3N4]+H+;115.0875:[C5H8N2O+2H]+H+;121.0654:[C6H7N3]+;148.0841:[C7H5N4+2H]+H+;149.06:[C6H6N5]+H+;164.1146:[C8H10N4+H]+H+;177.111:[C8H10N5]+H+;225.0503:[C8H6N3O5]+H+;261.0714:[C11H9N4O4]+;279.1083:[C11H11N5O4+H]+H+;317.1382:[C14H14N6O3+2H]+H+ UHFFFAOYSA GMXSHYDSPCQJQB 70.15832363260313 107.0492_555.0;108.0527_31.8;115.0875_48.1;121.0654_27.8;148.0841_40.7;149.06_81.4;164.1146_18.1;177.111_23.3;225.0503_15.9;261.0714_51.8;279.1083_16.7;317.1382_17.4 12 43 978 978_CNP0131846 0.014471912771481748
0.1515559724856675 InChI=1S/C15H14N8O5/c1-21-14-12(13(16)18-7-19-14)11(20-21)2-3-17-15(24)8-4-9(22(25)26)6-10(5-8)23(27)28/h4-7H,2-3H2,1H3,(H,17,24)(H2,16,18,19) 1426.0;2446.0;348.0;1326.0;1530.0;853.0;348.0;1427.0;1932.0;305.0 2 107.0492:[c]1[c]c(n[c]n1)n[C];108.0527:c1([c]c(n[c]n1)[n])[N];121.0654:[C][C]c1[c]c([n])n([C])n1;148.0841:c1([C])c2[c]n[c]nc2n([C])n1;149.06:c12[c]nn([C])c1n[c]nc2[N];164.1146:[C][C][c]c1c([N])n[c]nc1n[C];177.111:[C][C]c1c2c([N])n[c]nc2n([C])n1;225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];279.1083:[C]([C][c]nn[C])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];317.1382:[C]([C][c]c1c([N])n[c]nc1n[C])N=C(c([c])[c]c([c])N(=O)=O)[O] 386.1087155479999 CNP0056842 C15H14N8O5 107.0492:[C5H3N3+H]+H+;108.0527:[C4H3N4]+H+;121.0654:[C6H7N3]+;148.0841:[C7H5N4+2H]+H+;149.06:[C6H6N5]+H+;164.1146:[C8H10N4+H]+H+;177.111:[C8H10N5]+H+;225.0503:[C8H6N3O5]+H+;279.1083:[C11H11N5O4+H]+H+;317.1382:[C14H14N6O3+2H]+H+ UHFFFAOYSA RQQDRIOYQPSSOR 57.78108144641497 107.0492_555.0;108.0527_31.8;121.0654_27.8;148.0841_40.7;149.06_81.4;164.1146_18.1;177.111_23.3;225.0503_15.9;279.1083_16.7;317.1382_17.4 10 43 978 978_CNP0056842 0.014119673687129563
0.1498401097323516 InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27) 896.0;908.0;1158.0;1018.0;610.0;2387.0 2 121.0654:[C]([C][n])([C]([C][O])[O])[O];149.06:[C]([C][n])([C]([C]([C][O])[O])[O])[O];225.0503:[C]([C]n1c2c(c(nc(n2)[O])[O])n[c]c1=O)[O];261.0714:[C]([C][c]c(n[C][C]([C]([C]([C][O])[O])[O])[O])=O)C(=O)[O];285.045:[C]([C]n([c]c(c(n[c][O])[O])[n])c=O)([C]([C]([C][O])[O])[O])[O];334.0508:[C]([C]c1c(n([C][C][C]([C][O])[O])c2c(c(nc(n2)[O])[O])n1)=O)C(=O)[O] 386.1073781559999 CNP0201841 C14H18N4O9 121.0654:[C4H8NO3+2H]+H+;149.06:[C5H11NO4]+;225.0503:[C8H6N4O4+2H]+H+;261.0714:[C10H16NO7-H]+;285.045:[C10H13N3O7-2H]+;334.0508:[C13H12N4O7-2H]+ UHFFFAOYSA PTYCEIBBGGLADD 57.1269046173917 121.0654_27.8;149.06_81.4;225.0503_15.9;261.0714_51.8;285.045_21.5;334.0508_51.8 6 43 978 978_CNP0201841 0.014003677588456434
0.1071234221692334 InChI=1S/C13H22O13/c14-1-2(9-5(17)3(15)7(19)12(23)25-9)24-13-8(20)4(16)6(18)10(26-13)11(21)22/h2-10,12-20,23H,1H2,(H,21,22) 808.0;908.0;1168.0;1068.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];148.0841:[C]([C][O])[C][C]([C]([C][O])[O])[O];261.0714:[C]([C])([C][C][O])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O];334.0508:[C]1([C][C]([C]([O])O[C]1[C]O[C]2[C]([C]([C]([C](C(=O)[O])O2)[O])[O])[O])[O])[O] 386.1060407639999 CNP0224048 C13H22O13 108.0527:[C3H6O4+H]+H+;148.0841:[C6H11O4]+H+;261.0714:[C10H14O8-H]+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA DMKJXRLRPWAHAN 40.84106406142807 108.0527_31.8;148.0841_40.7;261.0714_51.8;334.0508_51.8 4 43 978 978_CNP0224048 0.013777194734809805
0.1070648289577762 InChI=1S/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22) 653.0;1156.0;1044.0;865.0;405.0;1256.0;1256.0;1256.0 2 57.0693:[C]([C][C])[C];115.0875:[C]([C][C][C]([C]=O)[N])[C];147.0799:[C]([C])[N][C]C([C]([C][O])[O])=O;149.06:[C]([C][O])(C([C]([N][C])[O])=O)[O];177.111:[C]([C])[C][N][C](C([C]([C][O])[O])=O)[O];203.1433:[C]([C][C][C](C(=O)[O])[N])[C][N][C]O[C][C];225.0503:[C]([C])[N][C]([C]=O)O[C][C]OP([O])([O])=O;243.0332:[C]1([C]OP([O])([O])=O)[C]([C](C([C]O1)=O)[O])[O] 386.109031566 CNP0311923 C12H23N2O10P 57.0693:[C4H8]+H+;115.0875:[C6H10NO+2H]+H+;147.0799:[C6H10NO3+2H]+H+;149.06:[C5H8NO4+2H]+H+;177.111:[C7H12NO4+2H]+H+;203.1433:[C9H17N2O3+H]+H+;225.0503:[C6H11NO6P]+H+;243.0332:[C6H10O8P+H]+H+ UHFFFAOYSA BZFCRRVQZCIOBA 40.8187252576984 57.0693_92.5;115.0875_48.1;147.0799_203.5;149.06_81.4;177.111_23.3;203.1433_16.3;225.0503_15.9;243.0332_14.8 8 43 978 978_CNP0311923 0.013271229197674489
0.1054759677218855 InChI=1S/C19H18N2O7/c1-24-11-7-6-9-15(13(11)18(22)27-4)21-10-8-12(25-2)17(26-3)14(16(10)20-9)19(23)28-5/h6-8H,1-5H3 1674.0;1774.0;1684.0;2449.0;1969.0;2548.0;1584.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];149.06:[c]1[c][c][c]c(c1O[C])[C]O[C];243.0332:c1([c])[c]nc2[c]c(c(c(c2n1)C(=O)O[C])O[C])[O];261.0714:c([c])([c]c(c([c])O[C])C(=O)O[C])n[c][c]C(=O)O[C];279.1083:[c]([c])c(c([c]n[c][c]c([c]O[C])O[C])C(=O)O[C])O[C];285.045:c12[c][c]c(c(c1n[c]c([c]C(=O)O[C])n2)C(=O)O[C])O[C] 386.111400916 CNP0200931 C19H18N2O7 107.0492:[C7H5O+H]+H+;108.0527:[C7H5O+2H]+H+;149.06:[C9H8O2]+H+;243.0332:[C12H8N2O4-H]+;261.0714:[C13H11NO5]+;279.1083:[C14H15NO5+H]+H+;285.045:[C14H9N2O5]+ UHFFFAOYSA WSUXJSZDSVZUQU 40.21296806468026 107.0492_555.0;108.0527_31.8;149.06_81.4;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5 7 43 978 978_CNP0200931 0.013622175210628399
0.0627727136477627 InChI=1S/C13H22O13/c14-1-3(16)5(17)7(19)6(18)4(2-15)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24) 1268.0;908.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];334.0508:[C]([C]=O)[C]([C]([C]([C]O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O])[O])[O])[O] 386.106040764 CNP0113532 C13H22O13 108.0527:[C3H5O4+2H]+H+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA JVRZYFGBUOAMSS 23.932249058920284 108.0527_31.8;334.0508_51.8 2 43 978 978_CNP0113532 0.013126837069787558
0.0627727136477627 InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24) 1268.0;908.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];334.0508:[C]([C]=O)[C]([C]([C]([C][O])[O])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O])[O] 386.106040764 CNP0357429 C13H22O13 108.0527:[C3H5O4+2H]+H+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA CTACCNONTMAGGQ 23.932249058920284 108.0527_31.8;334.0508_51.8 2 43 978 978_CNP0357429 0.013116480274482516
1.0 InChI=1S/C26H42O2/c1-3-5-6-7-8-9-11-15-23(4-2)18-14-19-25(22-26(27)28)21-20-24-16-12-10-13-17-24/h9-13,16-17,23,25H,3-8,14-15,18-22H2,1-2H3,(H,27,28) 448.0;348.0;796.0;696.0;896.0;796.0;696.0;696.0;696.0;1772.0;1191.0;1203.0;360.0;460.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];109.1015:[C]([C])[C][C][C][C]=[C][C];115.0867:[C]([C])[C]([C])[C]C(=O)[O];116.0706:[c]1[c][c][c]c([c]1)[C][C][C];116.0899:[C]([C])[C]([C])[C]C(=O)[O];119.0865:[c]1[c][c][c]c([c]1)[C][C][C];131.0866:[c]1[c][c][c]c([c]1)[C][C][C][C];133.0979:[c]1[c][c][c]c([c]1)[C][C][C][C];149.0606:[c]([c])c([c])[C][C][C][C]C(=O)[O];163.1127:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];351.3002:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C];369.3125:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O;370.3125:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O 386.318480584 CNP0087873 C26H42O2 79.0541:[C6H5+H]+H+;91.0543:[C7H7]+;109.1015:[C8H14-H]+;115.0867:[C6H10O2]+H+;116.0706:[C9H10-2H]+;116.0899:[C6H10O2+H]+H+;119.0865:[C9H10]+H+;131.0866:[C10H11]+;133.0979:[C10H12]+H+;149.0606:[C9H11O2-2H]+;163.1127:[C11H13O+H]+H+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA APKIEHGOXFERQX 260.86665053340295 79.0541_43.0;91.0543_45.0;109.1015_55.9;115.0867_999.0;116.0706_169.8;116.0899_74.9;119.0865_55.9;131.0866_48.0;133.0979_82.9;149.0606_75.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 14 32 986 986_CNP0087873 1.0
0.9667674330981434 InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h6-7,15-18,20-24,27-28H,8-14H2,1-5H3 1244.0;1256.0;1044.0;1492.0;796.0;1392.0;1392.0;1492.0;1244.0;1056.0;720.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]1[C][C]([C][C][C]1)[O];107.0492:[C]1=[C][C]([C][C]([C])[C]1)[O];109.1015:[C](=[C][C]([C])[C])[C]([C])[C];115.0867:[C][C][C]([C][C][C][O])[O];116.0899:[C][C][C]([C][C][C][O])[O];121.0645:[C]1=[C][C]([C][C]([C])[C]1[C])[O];133.0979:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];163.1127:[C]1[C][C][C][C]2[C]([C]=[C][C]C12[C])[O];351.3002:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C];369.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];370.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O] 386.318480584 CNP0320564 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H9O]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;115.0867:[C6H11O2]+;116.0899:[C6H11O2]+H+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA RIWBQNHUVYKGFB 252.1973821170884 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;115.0867_999.0;116.0899_74.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 13 32 986 986_CNP0320564 0.009311809495726592
0.952844212591928 InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-24-22(11-13-26(20,21)5)25(4)12-10-19(27)14-18(25)15-23(24)28/h6-7,15-17,19-24,27-28H,8-14H2,1-5H3 1244.0;1056.0;1520.0;1308.0;1244.0;796.0;1492.0;1492.0;1244.0;720.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]1[C][C]([C][C][C]1)[O];107.0492:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1015:[C](=[C][C]([C])[C])[C]([C])[C];115.0867:[C]([C][C]([C])[O])=[C][C][O];121.0645:[C]1=[C][C]([C][C]C1([C])[C])[O];133.0979:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];163.1127:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];351.3002:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3;369.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];370.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O] 386.318480584 CNP0434724 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H8O]+H+;107.0492:[C7H9O-2H]+;109.1015:[C8H14-H]+;115.0867:[C6H9O2+H]+H+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA UUMXUXMTDMAOSO 248.565278218994 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;115.0867_999.0;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0434724 0.00924035378909224
0.9491078176531156 InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3 348.0;796.0;796.0;796.0;796.0;796.0;720.0;360.0;460.0;796.0 2 97.0749:[C]([C])[C][C]=[C][C][O];107.0492:[C]([C])[C]=[C][C](C#[C])[O];109.1015:[C](=[C])[C][C][C][C][C][C];121.0645:[C]([C])[C][C]=[C][C](C#[C])[O];147.0796:[C]([C])[C][C]=[C][C](C#CC#[C])[O];149.0606:[C]([C])=[C][C](C#CC#C[C][O])[O];163.1127:[C]([C])[C][C][C][C][C]=[C][C](C#[C])[O];351.3002:[C]([C][C][C][C][C][C][C][C]=[C][C]C#CC#C[C])=[C][C][C][C][C][C][C][C]([C])[C];369.3125:[C]([C][C][C][C][C][C][C][C]=[C][C](C#CC#C[C])[O])=[C][C][C][C][C][C][C][C]([C])[C];370.3125:[C]([C][C][C][C][C][C][C][C]=[C][C](C#CC#C[C])[O])=[C][C][C][C][C][C][C][C]([C])[C] 386.318480584 CNP0320397 C26H42O2 97.0749:[C6H10O-H]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;121.0645:[C8H10O-H]+;147.0796:[C10H9O+H]+H+;149.0606:[C9H9O2]+;163.1127:[C11H16O-H]+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA ZNJDMICQSJOUOY 247.590577386236 97.0749_54.9;107.0492_189.8;109.1015_55.9;121.0645_88.9;147.0796_68.9;149.0606_75.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0320397 0.009227485757572184
0.9199669915395638 InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3 796.0;796.0;696.0;796.0;696.0;796.0;720.0;360.0;460.0;696.0 2 79.0541:C(#[C])[C][C][C][C];97.0749:[C]([C])[C][C](C#[C])[O];107.0492:C(C#[C])#C[C]([C][C])[O];109.1015:C(#[C])[C][C][C][C][C][C];121.0645:[C]([C])[C][C](C#CC#[C])[O];147.0796:[C]([C])[C][C][C][C](C#CC#[C])[O];163.1127:[C]([C])[C][C][C][C][C](C#CC#[C])[O];351.3002:C([C][C][C][C][C][C][C][C][C][C]C#CC#C[C])#C[C][C][C][C][C][C][C]([C])[C];369.3125:C([C][C][C][C][C][C][C][C][C][C](C#CC#C[C])[O])#C[C][C][C][C][C][C][C]([C])[C];370.3125:C([C][C][C][C][C][C][C][C][C][C](C#CC#C[C])[O])#C[C][C][C][C][C][C][C]([C])[C] 386.318480584 CNP0218381 C26H42O2 79.0541:[C6H8-H]+;97.0749:[C6H8O]+H+;107.0492:[C7H5O+H]+H+;109.1015:[C8H12]+H+;121.0645:[C8H7O+H]+H+;147.0796:[C10H11O]+;163.1127:[C11H13O+H]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA RAXHFMNIGMNARH 239.98870768421747 79.0541_43.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;121.0645_88.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0218381 0.009062440682663214
0.9006053486667641 InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3 1244.0;1520.0;796.0;1244.0;1044.0;1156.0;1244.0;1244.0;1244.0;796.0;1203.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]([C][C]C([C])=O)[C];107.0492:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;119.0865:[C][C]=C1[C][C][C][C][C]1[C];121.0645:[C][C]=C1[C][C]([C][C][C]1)[O];133.0979:[C]1[C][C]C2([C])[C][C][C][C][C]12;147.0796:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];163.1127:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];351.3002:[C]([C][C][C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];369.3125:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];370.3125:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C] 386.318480584 CNP0383085 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H10O-H]+;107.0492:[C7H9O-2H]+;109.1015:[C8H13]+;119.0865:[C9H12-H]+;121.0645:[C8H11O-2H]+;133.0979:[C10H15-2H]+;147.0796:[C10H13O-2H]+;163.1127:[C11H16O-H]+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA NYJPQNDSCIEILZ 234.93790075916627 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 13 32 986 986_CNP0383085 0.00898136255697538
0.8755285836709611 InChI=1S/C21H42N2O4/c1-3-22-16-21(27,15-20(25)26)14-10-8-6-4-5-7-9-11-18-12-13-19(24)17(2)23-18/h17-19,22-24,27H,3-16H2,1-2H3,(H,25,26) 1001.0;1158.0;1201.0;908.0;853.0;720.0;360.0;348.0;460.0 2 70.0649:[C]([C])[C][C][N];97.0749:[C]([C][C])[C]([C][C])[O];109.1015:[C]([C])[C][C][C][C][C][C];131.0866:[C]([C])[N][C][C]([C][C]=O)[O];133.0979:[C]([C])C([C]C(=O)[O])([C])[O];147.0796:[C]([C])[N][C][C]([C]C(=O)[O])[O];351.3002:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C][C]=O)[O];369.3125:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C]C(=O)[O])[O];370.3125:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C]C(=O)[O])[O] 386.314457824 CNP0008623 C21H42N2O4 70.0649:[C4H8N]+;97.0749:[C6H11O-2H]+;109.1015:[C8H15-2H]+;131.0866:[C6H10NO2+2H]+H+;133.0979:[C6H10O3+2H]+H+;147.0796:[C6H12NO3]+H+;351.3002:[C21H38N2O2]+H+;369.3125:[C21H40N2O3]+H+;370.3125:[C21H40N2O3+H]+H+ UHFFFAOYSA BBHSCULAZJXZJF 228.39620906849785 70.0649_169.8;97.0749_54.9;109.1015_55.9;131.0866_48.0;133.0979_82.9;147.0796_68.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 9 32 986 986_CNP0008623 0.008853767272835513
0.8720320490152331 InChI=1S/C26H42O2/c1-17(10-15-27)18-8-11-24(5)20-7-6-19-22(2,3)21(28)9-12-25(19)16-26(20,25)14-13-23(18,24)4/h17-20,27H,6-16H2,1-5H3 1492.0;1392.0;796.0;1492.0;1044.0;1492.0;1492.0;1492.0;1303.0;360.0;460.0;1492.0 2 79.0541:[C]([C])[C]1[C][C]1[C];97.0749:[C][C]C([C]([C])[C])=O;107.0492:[C]([C][C]=O)[C]1[C][C]1[C];109.1015:[C]1[C][C]C([C])([C])[C]1[C];119.0865:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0645:[C]([C][C]=O)[C]1[C][C]1[C][C];133.0979:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;147.0796:[C]1[C][C]C2([C][C][C]=O)[C][C]2[C]1;163.1127:[C]1[C]C(C([C])([C])[C]([C])C12[C][C]2)=O;351.3002:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C];369.3125:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C])=O;370.3125:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C])=O 386.318480584 CNP0193557 C26H42O2 79.0541:[C6H8-H]+;97.0749:[C6H10O-H]+;107.0492:[C7H8O-H]+;109.1015:[C8H13]+;119.0865:[C9H12-H]+;121.0645:[C8H10O-H]+;133.0979:[C10H14-H]+;147.0796:[C10H12O-H]+;163.1127:[C11H15O]+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA VZELZBPBFSGJNS 227.4840797843841 79.0541_43.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0193557 0.008813662951900236
0.8700001358076576 InChI=1S/C26H42O2/c1-18-15-26(13-10-19(16-26)7-6-14-27)23-25(3,28-23)12-11-22-21(18)17-24(22,2)20-8-4-5-9-20/h19-23,27H,1,4-17H2,2-3H3 1244.0;1044.0;1244.0;1392.0;1492.0;796.0;1244.0;1244.0;1244.0;1280.0;360.0;460.0 2 79.0541:[C]1[C][C]([C])[C][C]1;91.0543:[C](=[C])[C]1[C][C]([C])[C]1;97.0749:[C]([C][C])C1([C])[C]O1;107.0492:[C](=[C])[C][C][C]1[C]([C])O1;109.1015:[C]1[C][C][C]([C]1)[C]([C])[C];119.0865:[C]1[C][C]([C])[C][C]1[C][C]=[C];121.0645:[C]1[C][C][C][C]1[C]2[C]([C])O2;133.0979:[C]([C])[C]1[C][C][C]([C][C]=[C])[C]1;163.1127:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;351.3002:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C][C]([C])[C][C][C]32;369.3125:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C]5C([C])([C][C][C]32)O5;370.3125:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C]5C([C])([C][C][C]32)O5 386.318480584 CNP0325278 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H9O]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;119.0865:[C9H13-2H]+;121.0645:[C8H11O-2H]+;133.0979:[C10H15-2H]+;163.1127:[C11H15O]+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA GIVMAFRVDUFMPC 226.9540213917493 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0325278 0.008818091177215135
0.8644821591937126 InChI=1S/C26H42O2/c1-18-14-26(12-11-25(17-26)10-7-19(15-25)6-5-13-27)22-24(4,28-22)9-8-21-20(18)16-23(21,2)3/h19-22,27H,1,5-17H2,2-4H3 1244.0;1392.0;1244.0;1392.0;1492.0;696.0;1244.0;1492.0;1244.0;1280.0;360.0;460.0 2 79.0541:[C]1[C][C]([C])[C][C]1;91.0543:[C](=[C])[C]1[C][C]([C])[C]1;97.0749:C1([C])([C])[C]([C][C])O1;107.0492:[C](=[C])[C][C][C]1[C]([C])O1;109.1015:[C](=[C])[C]1[C]C([C])([C])[C]1;119.0865:[C]1[C][C][C]C12[C][C][C][C]2;121.0645:[C](=[C])[C][C][C]1C([C])([C])O1;133.0979:[C]1[C][C]([C])[C]C12[C][C][C][C]2;163.1127:[C]1[C][C][C]C(=[C])[C][C][C]2C1([C])O2;351.3002:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C][C]([C])[C]3)[C]2)[C]1;369.3125:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2)[C]1;370.3125:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2)[C]1 386.318480584 CNP0121774 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H8O]+H+;107.0492:[C7H8O-H]+;109.1015:[C8H12]+H+;119.0865:[C9H13-2H]+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA YLTJBEGVSKACSO 225.51456531474784 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0121774 0.008790094710675942
0.8190414654523079 InChI=1S/C26H42O2/c1-17(6-5-15-27)18-7-8-19-20-9-10-21-23(2,3)22(28)11-12-26(21)16-25(20,26)14-13-24(18,19)4/h15,17-22,28H,5-14,16H2,1-4H3 1244.0;1244.0;796.0;1044.0;1492.0;1203.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;97.0749:[C]([C][C]=O)[C]([C])[C];109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;133.0979:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;163.1127:[C]([C][C]=O)[C][C]1[C][C][C]C1([C])[C];351.3002:[C]([C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];369.3125:[C]([C][C]=O)[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];370.3125:[C]([C][C]=O)[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C] 386.318480584 CNP0236106 C26H42O2 79.0541:[C6H9-2H]+;97.0749:[C6H10O-H]+;109.1015:[C8H13]+;133.0979:[C10H14-H]+;163.1127:[C11H17O-2H]+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA LPMFTVSSVYMEIF 213.66060374051344 79.0541_43.0;97.0749_54.9;109.1015_55.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 8 32 986 986_CNP0236106 0.008544806444675904
0.6510322069313308 InChI=1S/C26H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3 796.0;1160.0;808.0;348.0;348.0;348.0;796.0;1160.0;796.0;843.0;743.0 2 79.0541:[C]([C])=[C][C][C]=[C];91.0543:[C](=[C])[C][C]=[C][C][C];97.0749:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C]=[C][C][C]=[C][C];115.0867:[C]([C])OC([C][C][C])=O;116.0899:[C]([C])OC([C][C][C])=O;119.0865:[C]([C])=[C][C][C]=[C][C][C]=[C];131.0866:[C](=[C])[C][C]=[C][C][C]=[C][C][C];133.0979:[C]([C])=[C][C][C]=[C][C][C]=[C][C];369.3125:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C];370.3125:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C] 386.318480584 CNP0435973 C26H42O2 79.0541:[C6H8-H]+;91.0543:[C7H9-2H]+;97.0749:[C6H10O-H]+;109.1015:[C8H13]+;115.0867:[C6H11O2]+;116.0899:[C6H11O2]+H+;119.0865:[C9H12-H]+;131.0866:[C10H13-2H]+;133.0979:[C10H14-H]+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA XXKSDIYLKSLWPK 169.83259121154555 79.0541_43.0;91.0543_45.0;97.0749_54.9;109.1015_55.9;115.0867_999.0;116.0899_74.9;119.0865_55.9;131.0866_48.0;133.0979_82.9;369.3125_269.7;370.3125_85.9 11 32 986 986_CNP0435973 0.007726929158995192
0.6333773059240024 InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 448.0;448.0;1191.0;796.0;448.0;896.0;448.0;843.0;743.0;1191.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];97.0749:[C]([C])[C][C][C][C]=O;107.0492:[c]1[c][c][c]c([c]1)[C]=O;115.0867:[C]([C])[C]C([C][C]=O)=O;121.0645:[c]1[c][c][c]c([c]1)C([C])=O;147.0796:[c]1[c][c][c]c([c]1)C([C][C][C])=O;149.0606:[c]1[c][c][c]c([c]1)C([C][C]=O)=O;369.3125:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;370.3125:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O 386.318480584 CNP0003157 C26H42O2 79.0541:[C6H5+H]+H+;91.0543:[C7H5+H]+H+;97.0749:[C6H10O-H]+;107.0492:[C7H5O+H]+H+;115.0867:[C6H8O2+2H]+H+;121.0645:[C8H7O+H]+H+;147.0796:[C10H9O+H]+H+;149.0606:[C9H7O2+H]+H+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA LRQGFQDEQPZDQC 165.227016320265 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;115.0867_999.0;121.0645_88.9;147.0796_68.9;149.0606_75.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0003157 0.007729052996959304
0.6204176289423997 InChI=1S/C26H42O2/c1-20(2)11-10-14-21(3)12-8-9-13-22(4)15-17-24-23(5)16-18-25(28-19-27)26(24,6)7/h11-13,19,24-25H,5,8-10,14-18H2,1-4,6-7H3 1160.0;1291.0;1256.0;696.0;696.0;796.0;908.0;908.0;843.0;743.0 2 79.0541:[C][C][C]C([C])=[C];97.0749:[C]([C])[C]([C]([C])[C])[O];109.1015:[C]([C][C]C([C])=[C])=[C][C];115.0867:[C]([C])([C]([C])[C])O[C]=O;116.0899:[C]([C])([C]([C])[C])O[C]=O;119.0865:[C]1[C]C(=[C])[C]C([C])([C])[C]1;133.0979:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;163.1127:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1O[C];369.3125:[C]([C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]1C(=[C])[C][C][C](C1([C])[C])O[C];370.3125:[C]([C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]1C(=[C])[C][C][C](C1([C])[C])O[C] 386.318480584 CNP0075076 C26H42O2 79.0541:[C6H9-2H]+;97.0749:[C6H11O-2H]+;109.1015:[C8H12]+H+;115.0867:[C6H10O2]+H+;116.0899:[C6H10O2+H]+H+;119.0865:[C9H13-2H]+;133.0979:[C10H15-2H]+;163.1127:[C11H17O-2H]+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA BVBDSKMFBNDVTM 161.84626879407944 79.0541_43.0;97.0749_54.9;109.1015_55.9;115.0867_999.0;116.0899_74.9;119.0865_55.9;133.0979_82.9;163.1127_149.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0075076 0.007566352556238525
1.0 InChI=1S/C28H26O9/c1-13(2)14-4-6-15(7-5-14)17(11-22(33)36-3)23-20(31)12-21(32)24-25(34)26(35)27(37-28(23)24)16-8-9-18(29)19(30)10-16/h4-10,12-13,17,29-32,35H,11H2,1-3H3 1324.0;1672.0;1572.0;2548.0;1056.0;1772.0;1408.0;2648.0;1320.0;1168.0;708.0;1256.0;1156.0;808.0;1156.0;1168.0;1224.0;1324.0;1056.0;1772.0;908.0;808.0;708.0;1784.0;1684.0;1584.0;908.0;1224.0;1324.0;920.0;820.0 2 57.0705:[C]([C])([C])[c];149.0599:[c]([c])c([c][c])[C][C]C(=O)O[C];150.0624:[c]([c])c([c][c])[C][C]C(=O)O[C];167.067:c([c])([c])[C]([C]C(=O)O[C])[c][c][O];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];242.1063:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])[c]c([c])[O])[C][C];243.0335:[c]1[c]c([c]c(c1[O])[O])-[c]oc2[c]c([c]c([c]2)[O])[O];261.0114:[c]([c]c([c][O])[O])-c1c(c(c(c([c][c][O])[O])[c]o1)=O)[O];267.0384:[C]([C]C(=O)O[C])c1c([c]c(c(c([c][O])=O)c1o)[O])[O];279.0911:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c([c][c]2)[O])[O])[C]([C])[C];283.0177:[c]1[c]c([c]c([c]1)[O])-c2c(c(c3c([c]c([c]c3o2)[O])[O])=O)[O];283.0704:[c]1[c][c][c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c]c2o)[O])[O];284.0688:[c]1[c][c][c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c]c2o)[O])[O];285.0482:[c]1[c]c([c]c([c]1)[O])-c2c(c(c3c([c]c([c]c3o2)[O])[O])=O)[O];285.1169:[c]1[c]c([c][c]c1[C]c2c([c]c(c(c=O)c2o)[O])[O])[C]([C])[C];287.0426:[c]1[c]c([c]c(c1[O])[O])-[c]c(c(c2c([c]c([c][c]2)[O])[O])=O)[O];288.1281:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])[c]c([c][c][O])[O])[C]([C])[C];291.0394:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c(c([c][c][O])[O])[c]o2)=O)[O];297.1006:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c][c]2)[O])[O])[C][C];337.0236:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][c][c])c3o2)[O])[O])=O)[O];353.0368:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];354.0386:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];355.033:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];395.0455:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];396.0503:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];397.0461:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];451.1093:[c]1[c][c][c][c]c1[C]([C]C(=O)[O])c2c([c]c(c3c(c(c(-c4[c][c]c(c([c]4)[O])[O])oc23)[O])=O)[O])[O];452.1132:[c]([c])c([c][c])[C]([C]C(=O)O[C])c1c([c]c(c2c(c(c(-c3[c][c]c(c([c]3)[O])[O])oc12)[O])=O)[O])[O];453.1067:[c]([c])c([c][c])[C]([C]C(=O)O[C])c1c([c]c(c2c(c(c(-c3[c][c]c(c([c]3)[O])[O])oc12)[O])=O)[O])[O];454.1088:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c(c3c(c(c(-c4[c][c][c]c([c]4)[O])oc23)[O])=O)[O])[O])[C]([C])[C];455.1073:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c(c3c(c(c(-c4[c][c][c]c([c]4)[O])oc23)[O])=O)[O])[O])[C]([C])[C] 506.1576824119999 CNP0402789 C28H26O9 57.0705:[C4H7+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C15H16O3-2H]+;243.0335:[C13H8O5-H]+;261.0114:[C12H7O7-2H]+;267.0384:[C12H10O7]+H+;279.0911:[C18H16O3-H]+;283.0177:[C15H7O6]+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H7O6+H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H9O6+H]+H+;288.1281:[C17H20O4]+;291.0394:[C14H9O7+H]+H+;297.1006:[C18H17O4]+;337.0236:[C18H11O7-2H]+;353.0368:[C18H11O8-2H]+;354.0386:[C18H11O8-H]+;355.033:[C18H11O8]+;395.0455:[C20H13O9-2H]+;396.0503:[C20H13O9-H]+;397.0461:[C20H13O9]+;451.1093:[C24H16O9+2H]+H+;452.1132:[C24H19O9]+H+;453.1067:[C24H19O9+H]+H+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA IFYRJQZTJFYPFS 320.5996907284115 57.0705_64.9;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;261.0114_10.0;267.0384_14.0;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;291.0394_10.0;297.1006_19.2;337.0236_25.0;353.0368_99.9;354.0386_23.5;355.033_64.9;395.0455_117.4;396.0503_13.0;397.0461_24.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 31 52 671 671_CNP0402789 1.0
0.7444361413284283 InChI=1S/C28H26O9/c1-28(6-5-14-3-2-4-16(29)7-14)24(33)11-19-21(37-28)13-22-25(27(19)35)20(32)12-23(36-22)26(34)15-8-17(30)10-18(31)9-15/h2-4,7-10,12-13,24,26,29-31,33-35H,5-6,11H2,1H3 1156.0;348.0;348.0;348.0;808.0;708.0;1056.0;1056.0;1068.0;1168.0;1268.0;1932.0;1572.0;808.0;1784.0;1684.0;1584.0;2132.0;2032.0;1932.0;896.0;2132.0;1268.0;1551.0;1932.0;1156.0;1672.0;2132.0;808.0;1268.0;1672.0;1572.0;1572.0;1256.0 2 57.0705:[C]([C])[C][C];107.0492:[c]1[c][c]c([c]c1[C])[O];108.0524:[c]1[c][c]c([c]c1[C])[O];121.0648:[c]1[c][c]c([c]c1[C][C])[O];147.0806:[c]1[c][c]c([c]c1[C][C][C][C])[O];148.0826:[c]1[c][c]c([c]c1[C][C][C][C])[O];149.0599:[c]1[c][c]c([c]c1[C][C][C][O])[O];150.0624:[c]1[c][c]c([c]c1[C][C][C][O])[O];161.0962:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];162.1002:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];163.1117:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];164.1145:[c]([c][c])c([C][C][C]([C])[C]([C])[O])[c];167.067:c1([C][C](C([C])([C])Oc1[c])[O])[c][O];210.0423:c1([c]c([c]c([c]1)[O])[O])[C](c([c]c=O)o)[O];225.0237:c1([c][c][c]c([c]1)[O])[C](c2[c]c([c]c([c])o2)=O)[O];242.1063:[c]1[c][c][c][c]c1[C][C]C2([C])[C]([C]c([c]O2)[c][O])[O];243.0335:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c([c]o2)[c][O])=O)[O];267.0384:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];268.0246:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];269.0328:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];279.0911:c12[C][C]([C]([C])Oc2[c]c3c(c([c]c([C][O])o3)=O)c1[O])[O];283.0177:[c]([c]c([c][c][O])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];283.0704:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c3c([c][c][c]c3[O])o2)=O)[O];284.0688:c1([c]c([c]c([c]1)[O])[O])[C](c2[c][c]c3c([c][c][c]c3[O])o2)[O];285.0482:[c]([c]c([c][c][O])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];285.1169:[c]1[c][c]c([c]c1[C][C][C]2[C]([C]c3c([c][c][c]c3[O])O2)[O])[O];287.0426:c12[C][C]([C]([C])Oc2[c]c3c(c([c]c([C]([c])[O])o3)=O)c1[O])[O];288.1281:[C]([C]c([c])[c]c([c])[O])C1([C])[C]([C]c2c([c][c][c]c2[O])O1)[O];297.1006:[c]1[c][c]c([c]c1[C][C]C2([C])[C]([C]c3c([c][c][c]c3[O])O2)[O])[O];337.0236:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c3c([c]c(c([C][C][O])c3[O])[O])o2)=O)[O];451.1093:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];452.1132:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];453.1067:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];455.1073:[c]1[c][c][c][c]c1[C][C][C]([C])Oc2[c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c(c2[C])[O] 506.1576824119999 CNP0045283 C28H26O9 57.0705:[C4H7+H]+H+;107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H9O]+;147.0806:[C10H12O-H]+;148.0826:[C10H12O]+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;161.0962:[C11H12O]+H+;162.1002:[C11H12O+H]+H+;163.1117:[C11H12O+2H]+H+;164.1145:[C11H15O]+H+;167.067:[C9H11O3]+;210.0423:[C10H8O5+H]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C15H15O3-H]+;243.0335:[C13H7O5]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H9O5-H]+;269.0328:[C15H9O5]+;279.0911:[C14H12O6+2H]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C16H8O5+2H]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H9O6]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H18O4-H]+;337.0236:[C18H11O7-2H]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+;455.1073:[C27H21O7-2H]+ UHFFFAOYSA ZTIDCWZOKHQRMT 238.6659966769461 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;163.1117_999.0;164.1145_89.9;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;337.0236_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 34 52 671 671_CNP0045283 0.006813416622504139
0.6692717454307463 InChI=1S/C28H26O9/c1-12-7-18(16-5-3-14(30)9-20(16)32)25(27(36)17-6-4-15(31)10-21(17)33)19(8-12)26-23(35)11-22(34)24(13(2)29)28(26)37/h3-6,8-11,18-19,25,30-35,37H,7H2,1-2H3 1572.0;1508.0;1044.0;1256.0;1772.0;1920.0;1256.0;1420.0;1420.0;1520.0;1044.0;1044.0;1256.0;1639.0;796.0;696.0;696.0;1572.0;2548.0;1244.0;1144.0;1244.0 2 57.0705:[C]([C])[C][C];107.0492:[c]1[c][c][c]c(c1[C])[O];108.0524:C([C])([C])=[C][C][c][c][O];121.0648:[c]1[c][c][c]c(c1[C][C])[O];147.0806:[c]1[c][c][c]c(c1[C][C][C][C])[O];148.0826:[c]1[c][c][c]c(c1[C][C][C][C])[O];149.0599:[c]1[c]c([c]c(c1[C]([C])[C])[O])[O];150.0624:[c]1[c]c([c]c(c1[C]([C])[C])[O])[O];161.0962:[c]1[c][c][c]c(c1[C][C]C([C])=[C])[O];167.067:[C]([C])c1c([c]c(c([C])c1[O])[O])[O];242.1063:[c]1[c]c([c]c(c1C([C]2[C][C]C([C])=[C][C]2[c])=O)[O])[O];279.0911:[c]([c])[c][C]1[C]C([C])=[C][C]([C]1C(c2[c][c]c([c]c2[O])[O])=O)[c];283.0704:[c]1[c]c([c]c(c1[C][C]([C])C(c2[c][c]c([c]c2[O])[O])=O)[O])[O];284.0688:[c]1[c]c([c]c(c1[C][C]([C])C(c2[c][c]c([c]c2[O])[O])=O)[O])[O];285.0482:[c]1[c]c([c]c(c1C([C][C]c2c([c]c([c]c2[O])[O])[O])=O)[O])[O];285.1169:[c]1[c]c([c]c(c1C([C]2[C][C]C([C])=[C][C]2[c]c([c])[O])=O)[O])[O];287.0426:[c]1[c]c([c]c(c1C([C][C]c2c([c]c([c]c2[O])[O])[O])=O)[O])[O];288.1281:C=1([C])[C][C]([c][c])[C][C]([C]1)c2c([c]c(c(C([C])=O)c2[O])[O])[O];297.1006:[c]1[c][c][c]c(c1[C]([C][C][C])[C]C(c2[c][c]c([c]c2[O])[O])=O)[O];451.1093:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O];452.1132:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O];453.1067:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O] 506.1576824119999 CNP0224175 C28H26O9 57.0705:[C4H6+2H]+H+;107.0492:[C7H4O+2H]+H+;108.0524:[C7H8O]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H9O+H]+H+;148.0826:[C10H9O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;161.0962:[C11H10O+2H]+H+;167.067:[C9H8O3+2H]+H+;242.1063:[C15H14O3]+;279.0911:[C18H16O3-H]+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H16O4]+H+;287.0426:[C15H11O6]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+ UHFFFAOYSA VJGCHFKPKXMBCC 214.56831459836135 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;167.067_13.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0224175 0.006457670737135417
0.625974416630535 InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3 1404.0;348.0;2020.0;348.0;1768.0;1056.0;1439.0;1539.0;1156.0;1256.0;1920.0;1244.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1056.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:[c]([c])c([c])[C][C]([C][O])C(=O)O[C];210.0423:c12[c]c3c(c(c1[C]([C]O2)[O])O[C])O[C]O3;243.0335:c([c])([c])[C]1[C](c2c([c]c3c(c2O[C])O[C]O3)O1)[O];269.0328:[c][c]c([c][c])[C]1[C](c2c([c]c3c(c2O[C])O[C]O3)O1)[O];279.0911:[c]1[c]c([c][c]c1O[C])C2([C][C]([C]([C]2[O])[O])C(=O)O[C])[O];283.0704:[c]1[c]c([c][c][c]1)[C]2[C](c3c([c]c4c(c3O[C])O[C]O4)O2)[O];284.0688:[c]1[c]c([c][c][c]1)[C]2[C](c3c([c]c4c(c3O[C])O[C]O4)O2)[O];285.1169:[c]1[c][c][c]c([c]1)[C]C(c2[c][c]c([c][c]2)O[C])([C]([C][O])[O])[O];287.0426:[c][c]c([c])[C]1C(c2c([c]c3c(c2O[C])O[C]O3)O1)([C][O])[O];297.1006:[c]1[c][c][c]c([c]1)[C]2[C][C]([C](C2(c3[c][c]c([c][c]3)O[C])[O])[O])[O];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c4c(c3O[C])O[C]O4)OC12c5[c][c]c([c][c]5)[O])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c4c(c3O[C])O[C]O4)OC12c5[c][c]c([c][c]5)[O])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c][c]c1O[C])C23[C]([c][c])[C]([C](C3(c4c([c]c5c(c4O[C])O[C]O5)O2)[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c]c5c(c4O[C])O[C]O5)OC23c6[c][c][c][c][c]6)[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c]c5c(c4O[C])O[C]O5)OC23c6[c][c][c][c][c]6)[O])C(=O)O[C] 506.15768241199993 CNP0210976 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H7O5+2H]+H+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H16O4]+H+;287.0426:[C15H12O6-H]+;297.1006:[C18H17O4]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA WMHYJLIVXJIYCQ 200.6872043756473 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0210976 0.006331411448103489
0.6207182623318456 InChI=1S/C28H26O9/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22(26(30)31)25(36-15-29)27(28,32)24-20(35-3)13-19(34-2)14-21(24)37-28/h4-15,22-23,25,32H,1-3H3,(H,30,31) 1144.0;348.0;1572.0;348.0;1256.0;1768.0;1404.0;696.0;796.0;1768.0;2020.0;1684.0;1584.0;1324.0;920.0;820.0;1156.0;1256.0;1156.0;1772.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c(c([c][c]1)[C][O])O[C])O[C];210.0423:c([c]c([c][C]([C]O[C]=O)[O])O[C])([c])O[C];279.0911:[c]1[c]c([c][c]c1O[C])[C]2[C][C]([C]([C]2[O])O[C]=O)C(=O)[O];283.0704:[c]1[c]c([c][c]c1[O])[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];284.0688:[c]1[c]c([c][c]c1[O])[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];285.0482:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3([c][c]O[C]23)[O])O[C]=O)C(=O)[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];287.0426:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3([c][c]O[C]23)[O])O[C]=O)C(=O)[O];291.0394:[c]1[c]c([c][c]c1O[C])C2([C][C]([C]([C]2[O])O[C]=O)C(=O)[O])[O];297.1006:[c]1[c][c][c]c([c]1)[C][C](c2[c][c]c([c][c]2)O[C])[C]([C]O[C]=O)[O];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c([c][c]4)[O])O[C])O[C])[O])O[C]=O)C(=O)[O];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c([c][c]4)[O])O[C])O[C])[O])O[C]=O)C(=O)[O];453.1067:[c]1[c]c([c][c]c1O[C])C23[C]([c][c])[C]([C](C3(c4c([c]c([c]c4O2)O[C])O[C])[O])O[C]=O)C(=O)[O];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3(c4c([c]c([c]c4OC23c5[c][c][c][c][c]5)O[C])O[C])[O])O[C]=O)[C]=O;455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3(c4c([c]c([c]c4OC23c5[c][c][c][c][c]5)O[C])O[C])[O])O[C]=O)[C]=O 506.15768241199993 CNP0289268 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;291.0394:[C14H13O7-2H]+;297.1006:[C18H16O4]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA SWAWBLUMMMXDHE 199.00208293306667 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 20 52 671 671_CNP0289268 0.00631881087142417
0.614007728046468 InChI=1S/C28H26O9/c1-32-17-12-18-24(21(13-17)33-2)37-28(16-9-10-19-20(11-16)36-14-35-19)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(18,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3 1144.0;1168.0;2020.0;1268.0;1256.0;1144.0;1439.0;1539.0;1156.0;1256.0;1768.0;1768.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1156.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c([c]c([c]1)O[C])[C][O])O[C];210.0423:c1([c]c(c(c([c]1)O[C])[O])[C]([C][O])[O])O[C];243.0335:[c]1[c]c([c]c2c1O[C]O2)[C]3C(c([c])[c]O3)([C][O])[O];269.0328:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c([c])c(c([c])O[C])O3)[O];279.0911:[c]1[c]c([c]c2c1O[C]O2)[C]3[C][C]([C]([C]3[O])[O])C(=O)O[C];283.0704:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4[c][c][c]c(c4O3)O[C])[O];284.0688:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4[c][c][c]c(c4O3)O[C])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3[c]c([c]c(c3O2)O[C])O[C])[O];287.0426:[c]([c]c1[c]O[C]O1)[C]2[C](c3[c]c([c]c(c3O2)O[C])O[C])[O];291.0394:[c]1[c]c([c]c2c1O[C]O2)C3([C][C]([C]([C]3[O])[O])C(=O)O[C])[O];297.1006:c1([c]c2c(c([c]1)O[C])O[C]C2([C]([C]C(=O)O[C])[O])[O])O[C];451.1093:[c]([c])[c][C]1[C]([C](C2(c3[c]c([c]c(c3OC12c4[c][c]c5c([c]4)O[C]O5)O[C])[O])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3[c]c([c]c(c3OC12c4[c][c]c5c([c]4)O[C]O5)O[C])[O])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c]c2c1O[C]O2)C34[C]([c][c])[C]([C](C4(c5[c]c([c]c(c5O3)O[C])O[C])[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4[c][c][c]c(c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4[c][c][c]c(c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C] 506.15768241199993 CNP0131397 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA QBQNINHGQXIBPB 196.85068771655224 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0131397 0.006282205443115146
0.614007728046468 InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3 1144.0;1168.0;2020.0;1268.0;1256.0;1144.0;1439.0;1539.0;1156.0;1256.0;1768.0;1768.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1156.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c(c([c][c]1)[C][O])O[C])O[C];210.0423:c1([c]c(c(c([c]1)[O])[C]([C][O])[O])O[C])O[C];243.0335:[c]1[c]c([c]c2c1O[C]O2)[C]3C([c]c([c])O3)([C][O])[O];269.0328:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c(c([c])O[C])c([c])O3)[O];279.0911:[c]1[c]c([c]c2c1O[C]O2)[C]3[C][C]([C]([C]3[O])[O])C(=O)O[C];283.0704:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4c([c][c][c]c4O3)O[C])[O];284.0688:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4c([c][c][c]c4O3)O[C])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];287.0426:[c]([c]c1[c]O[C]O1)[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];291.0394:[c]1[c]c([c]c2c1O[C]O2)C3([C][C]([C]([C]3[O])[O])C(=O)O[C])[O];297.1006:c1([c]c(c2c([c]1)O[C]C2([C]([C]C(=O)O[C])[O])[O])O[C])O[C];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c5c([c]4)O[C]O5)[O])O[C])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c5c([c]4)O[C]O5)[O])O[C])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c]c2c1O[C]O2)C34[C]([c][c])[C]([C](C4(c5c([c]c([c]c5O3)O[C])O[C])[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c][c][c]c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c][c][c]c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C] 506.15768241199993 CNP0289868 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA SAGBWAVFZFVBBQ 196.85068771655224 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0289868 0.006283768296120714
0.5982321039954849 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)22(29)23(36-26(31)19-13-7-3-8-14-19)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 1639.0;460.0;2132.0;1303.0;1191.0;2132.0;720.0;708.0;808.0;2032.0;1068.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;1156.0;2020.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C]O[C];210.0423:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][O])[C]([O])[O];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C])O[C]2O[C])[O])[O];283.0704:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]O[C]=O)[O])[C](O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]OC(c([c][c])[c][c])=O)[O];285.1169:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]OC(c2[c][c][c][c][c]2)=O)[O];287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]OC([c][c][c])=O)[O])[C][O];291.0394:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]OC([c])=O)[O])[C](O[C])[O];297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)O[C];454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C]([C][C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C]([C][C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0364134 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H13O7+H]+H+;284.0688:[C16H13O5-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H13O6-2H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA FAZUIGXOWOIOEH 191.7930275247593 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0364134 0.006224244771035723
0.596402878640208 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 1639.0;460.0;2132.0;1303.0;1191.0;2132.0;720.0;708.0;808.0;2032.0;2120.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;1156.0;2020.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C][C][O];210.0423:[c]([c])c([c])C(=O)O[C][C]([C][O])O[C]O[C];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C])O[C]2O[C])[O])[O];283.0704:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C][O])O[C]=O)[C](O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C][O])OC(c([c][c])[c][c])=O;285.1169:[c]1[c][c][c]c([c]1)[C]O[C]([C][O])[C]OC(c2[c][c][c][c][c]2)=O;287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]([C]OC([c][c][c])=O)[O])[O];291.0394:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C][O])OC([c])=O)[C](O[C])[O];297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)O[C])[O];454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C][C]([C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C][C]([C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0322981 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H12O5-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H13O7+H]+H+;284.0688:[C16H13O5-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H13O6-2H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA WXFFEILSURAFKL 191.206578441585 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0322981 0.006212719317024132
0.5923519037496945 InChI=1S/C21H26N6O7S/c28-17(11-35-12-18(29)30)22-15-9-32-20-16(10-33-19(15)20)27-21(23-24-25-27)34-14-3-1-2-13(8-14)26-4-6-31-7-5-26/h1-3,8,15-16,19-20H,4-7,9-12H2,(H,22,28)(H,29,30) 1780.0;1731.0;1070.0;1013.0;1256.0;1025.0;2132.0;360.0;2032.0;460.0;777.0;1989.0;1889.0;1889.0;1516.0;1268.0;832.0;1482.0;1496.0;708.0;708.0;632.0 2 107.0492:[c]1[c][c]c([c][c]1)O[c];108.0524:[c]1[c][c]c([c]c1[N])[O];148.0826:[c]1[c][c][c][c]c1[N][C][C]O[C];149.0599:[C]([C][O])N=C([C]S[C])[O];150.0624:[c]1[c][c]c([c]c1[N][C][C][O])[O];162.1002:[c]1[c][c][c][c]c1N2[C][C]O[C][C]2;164.1145:[c]1[c][c][c][c]c1N2[C][C]O[C][C]2;167.067:[C]1([C]O[C]2[C][C]O[C]12)N=C([C])[O];242.1063:[c]1[c][c]c([c]c1N([C][C])[C][C])Oc2nnnn2[C];267.0384:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C][S])[O];269.0328:[C]1([C]O[C]2[C]([C]O[C]12)n[n])N=[C][C]S[C]C(=O)[O];279.0911:[c]([c])Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C])[O];283.0704:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C]S[C])[O];284.0688:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C]S[C])[O];285.0482:[C]1([C]O[C]2[C]([C]O[C]12)n3c(nnn3)[O])N=C([C][S])[O];285.1169:[c]([c])c([c]c([c])N1[C][C]O[C][C]1)Oc2nnnn2[C]([C])[C];353.0368:[c]([c])Oc1nnnn1[C]2[C]O[C]([C]N=C([C]S[C]C(=O)[O])[O])[C]2[O];354.0386:[c]([c])Oc1nnnn1[C]2[C]O[C]([C]N=C([C]S[C]C(=O)[O])[O])[C]2[O];451.1093:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];452.1132:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];453.1067:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];455.1073:[c]1[c][c]c([c]c1N([C])[C][C])Oc2nnnn2[C]3[C]O[C]4[C]([C]O[C]34)N=[C][C]S[C]C(=O)[O] 506.15836817200005 CNP0306518 C21H26N6O7S 107.0492:[C7H4O+2H]+H+;108.0524:[C6H4NO+H]+H+;148.0826:[C9H10NO]+;149.0599:[C5H8NO2S+2H]+H+;150.0624:[C8H8NO2]+;162.1002:[C10H12NO]+;164.1145:[C10H12NO+H]+H+;167.067:[C8H11NO3-2H]+;242.1063:[C12H13N5O-H]+;267.0384:[C9H11N5O3S-2H]+;269.0328:[C10H12N3O4S-H]+;279.0911:[C11H12N5O4]+H+;283.0704:[C10H13N5O3S]+;284.0688:[C10H13N5O3S]+H+;285.0482:[C9H11N5O4S]+;285.1169:[C14H16N5O2-H]+;353.0368:[C12H13N5O6S-2H]+;354.0386:[C12H13N5O6S-H]+;451.1093:[C17H20N6O7S-H]+;452.1132:[C17H20N6O7S]+;453.1067:[C17H20N6O7S]+H+;455.1073:[C20H21N6O5S-2H]+ UHFFFAOYSA LLNALGIWSQKEIK 189.9078371445378 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;164.1145_89.9;167.067_13.0;242.1063_17.5;267.0384_14.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;353.0368_99.9;354.0386_23.5;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 22 52 671 671_CNP0306518 0.0061674773484301105
0.5888378310127499 InChI=1S/C26H26N4O5S/c1-17(31)27-21-7-9-22(10-8-21)36(34,35)28-23-11-12-24-20-13-18(15-30(24)26(23)33)14-29(16-20)25(32)19-5-3-2-4-6-19/h2-12,18,20,28H,13-16H2,1H3,(H,27,31) 1549.0;405.0;1013.0;1101.0;1001.0;1322.0;1322.0;696.0;1365.0;1058.0;1670.0;1482.0;960.0;1263.0;1263.0;1324.0;1529.0;2341.0;1266.0;653.0;1934.0;1834.0;1977.0;1060.0 2 57.0705:[C]([C][C])[C];107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c]c(n([C])[c]1)=O;121.0648:[C]12[C][C]([C][N][C]1)[c]n[C]2;147.0806:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;148.0826:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;149.0599:[C]12[C][C]([C][N][C]1)[c]n([C]2)c=O;162.1002:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;164.1145:[c]([c])c1[C]([C][C]([C])[C]n1c=O)[C];210.0423:[c]1[c]c([c][c]c1S([N][c])=O)N=C([C])[O];225.0237:[c]1[c]c([c][c]c1S([N][c])(=O)=O)N=C([C])[O];242.1063:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O;243.0335:[c]([c][c]N=C([C])[O])c([c])S([N][c]c=O)(=O)=O;261.0114:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)[N];267.0384:[c]1[c]c([c][c]c1S([N]c([c])c=O)(=O)=O)N=C([C])[O];269.0328:[c]1[c]c([c][c]c1S([N][c]c([n])=O)(=O)=O)N=C([C])[O];279.0911:[c]1[c]c(c(n2[C][C]([C][C]([C])c12)[C])=O)[N]S([c][c])(=O)=O;283.0704:[c]1[c]c([c][c]c1S([N][c]c(n[C])=O)(=O)=O)N=C([C])[O];283.1508:[c]1[c][c][c]c([c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;287.0426:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)N=[C][C];291.0394:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)N=[C][O];451.1093:[c]1[c][c][c]c([c]1)C([N][C][C]([C])[c][c][c]c(c=O)[N]S(c2[c][c]c([c][c]2)N=C([C])[O])(=O)=O)=O;452.1132:[c]1[c][c][c]c([c]1)C([N][C][C]([C])[c][c][c]c(c=O)[N]S(c2[c][c]c([c][c]2)N=C([C])[O])(=O)=O)=O;453.1067:[c]1[c]c([c][c]c1S([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C([c][c])=O)[C]n3c2=O)(=O)=O)N=C([C])[O] 506.162390932 CNP0028788 C26H26N4O5S 57.0705:[C4H6+2H]+H+;107.0492:[C7H5O+H]+H+;108.0524:[C6H4NO+H]+H+;121.0648:[C7H10N2-H]+;147.0806:[C9H12N2-H]+;148.0826:[C9H9NO]+H+;149.0599:[C8H10N2O-H]+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H12NO+H]+H+;210.0423:[C9H9N2O2S]+H+;225.0237:[C9H9N2O3S]+;242.1063:[C14H13N2O2]+H+;243.0335:[C9H8N2O4S+2H]+H+;261.0114:[C11H7N3O3S]+;267.0384:[C11H10N2O4S]+H+;269.0328:[C10H9N3O4S+H]+H+;279.0911:[C13H14N2O3S]+H+;283.0704:[C11H11N3O4S+H]+H+;283.1508:[C17H17N2O2+H]+H+;287.0426:[C13H9N3O3S]+;291.0394:[C12H8N3O4S]+H+;451.1093:[C23H21N3O5S]+;452.1132:[C23H21N3O5S]+H+;453.1067:[C22H22N4O5S-H]+ UHFFFAOYSA CJDDFXPXMZKHDZ 188.78122651187624 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;162.1002_12.2;164.1145_89.9;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;261.0114_10.0;267.0384_14.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;283.1508_10.7;287.0426_25.0;291.0394_10.0;451.1093_299.7;452.1132_67.4;453.1067_147.4 24 52 671 671_CNP0028788 0.006189131843450172
0.5709675050868065 InChI=1S/C28H26O9/c1-14-10-17-23(19(30)11-14)26(33)22-16(8-5-9-18(22)29)28(17,35)12-20-24(31)25(32)21(13-36-20)37-27(34)15-6-3-2-4-7-15/h2-11,20-21,24-25,29-32,35H,12-13H2,1H3 1392.0;460.0;2032.0;796.0;1639.0;1144.0;808.0;708.0;808.0;1256.0;2032.0;1144.0;1672.0;1324.0;1224.0;1044.0;2132.0;1256.0;2132.0;796.0;1056.0;1056.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:c1([C])[c][c][c]c([c]1)[O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];162.1002:[C]1([C][C][O])[C]([C]([C][C]O1)[O])[O];167.067:[c]([c])c([c][c])C(=O)O[C]([C])[C][O];210.0423:[c]1[c][c]c(c([c]1)C(c2[c][c][c][c]c2[O])=O)[O];242.1063:[c]1[c][c]c([c]c1C([C])(c2[c]c([C])[c]c([c]2)[O])[O])[O];243.0335:[c]1[c][c]c(c2c1C([C][C][O])([c]c([c][O])C2=O)[O])[O];269.0328:[c]1[c][c]c(c2c1C([C][C][O])(c([c])c(c([c])[O])C2=O)[O])[O];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C][C][O])[C]([C]2[O])[O];283.0704:[c]1[c][c]c(c2c1C([C][C][O])(c3[c][c][c]c(c3C2=O)[O])[O])[O];284.0688:[c]1[c][c]c(c2c1C([C][C][O])(c3[c][c][c]c(c3C2=O)[O])[O])[O];285.1169:[c]1[c][c]c([c]c1C([C][C]O[C])(c2[c]c([C])[c]c([c]2)[O])[O])[O];287.0426:[c]1[c][c]c(c2c1C([C][C]([C][O])[O])(c([c])c([c][O])C2=O)[O])[O];297.1006:[c]1[c][c]c([c]c1[C]([C][C]2[C]([C]([C]([C]O2)O[C]=O)[O])[O])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3([c]c([c][O])C(c4c3[c][c][c]c4[O])=O)[O])[C]([C]2[O])[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3(c4[c][c][c]c(c4C(c([c]3)[c][O])=O)[O])[O])[C]([C]2[O])[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3(c4[c][c][c]c(c4C(c([c]3)[c][O])=O)[O])[O])[C]([C]2[O])[O];455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]O[C][C]C2(c3[c][c][c][c]c3C(c4c2[c]c([C])[c]c4[O])=O)[O])[C][O] 506.15768241199993 CNP0079771 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H6O+H]+H+;121.0648:[C8H6O+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;162.1002:[C7H11O4+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C13H7O3-H]+;242.1063:[C15H13O3]+H+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C16H11O5]+;284.0688:[C16H11O5]+H+;285.1169:[C17H16O4]+H+;287.0426:[C15H12O6-H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H21O9-H]+;453.1067:[C24H21O9]+;455.1073:[C27H21O7-2H]+ UHFFFAOYSA DHPCXWBWRWPXDU 183.0520055468029 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 22 52 671 671_CNP0079771 0.006127605195648017
0.5679456094329627 InChI=1S/C28H26O9/c1-6-35-28(30)24-20-15-19(11-12-21(20)37-25(24)16-7-9-18(31-2)10-8-16)36-27(29)17-13-22(32-3)26(34-5)23(14-17)33-4/h7-15H,6H2,1-5H3 1324.0;348.0;1715.0;348.0;1455.0;460.0;1803.0;1903.0;348.0;460.0;1584.0;1584.0;1784.0;1684.0;1672.0;2648.0;1772.0;1672.0;1103.0;720.0;820.0;1915.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])-[c];149.0599:[c]1[c]c([c][c]c1O[C])-c([c])o;150.0624:[c]1[c]c([c][c]c1O[C])-c([c])o;167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];242.1063:[C]([C])OC(c1c2[c][c][c][c]c2oc1-c([c])[c][c])=O;243.0335:[C]([C])OC(c1c2[c]c([c][c]c2oc1-[c])O[C]=O)=O;267.0384:[C]([C])OC(c1c2[c]c([c][c]c2oc1-[c][c])OC([c])=O)=O;268.0246:[C]([C])OC(c1c2[c]c([c][c]c2oc1-c([c])[c])O[C]=O)=O;269.0328:[C]([C])OC(c1c2[c]c([c][c]c2oc1-c([c])[c])O[C]=O)=O;279.0911:[C]([C])O[C]c1c2[c][c][c][c]c2oc1-c3[c][c]c([c][c]3)O[C];283.0704:[c]1[c]c([c][c]c1O[C])-c2c(c3[c]c([c][c]c3o2)[O])C(=O)[O];284.0688:[c]1[c]c([c][c]c1O[C])-c2c(c3[c]c([c][c]c3o2)[O])C(=O)[O];285.0482:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[C]([C])OC(c1c([c])c([c][c])oc1-c2[c][c]c([c][c]2)O[C])=O;287.0426:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[C]([C])OC(c1c2[c][c][c][c]c2oc1-c3[c][c]c([c][c]3)O[C])=O;451.1093:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C];452.1132:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C];453.1067:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C] 506.1576824119999 CNP0409654 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H8O5-H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H10O5]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H19O9]+;452.1132:[C24H19O9]+H+;453.1067:[C24H19O9+H]+H+ UHFFFAOYSA AMVZGPPEBSPIDV 182.08318673476705 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0409654 0.006161604355651498
0.5574105684058014 InChI=1S/C28H26O9/c29-13-19-25(33)26(34)27(35)28(37-19)36-18-12-15(11-10-14-6-2-1-3-7-14)20-21(24(18)32)23(31)17-9-5-4-8-16(17)22(20)30/h1-9,12,19,25-29,32-35H,10-11,13H2 1268.0;820.0;708.0;1784.0;1572.0;1684.0;1256.0;1932.0;1256.0;1056.0;1056.0;1156.0;2648.0;2132.0;1044.0;1256.0;1920.0;1392.0;1920.0;1324.0;1044.0;2648.0;1256.0;2648.0;1324.0;908.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];161.0962:[c]1[c][c][c]c([c]1)[C][C][c][c][c][O];210.0423:[c]1[c][c]c2c([c]1)C(c(c([c][c])C2=O)[c][O])=O;225.0237:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c(c([c])[O])[O])=O;242.1063:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([c]c2[C]=O)[O])[O];243.0335:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c([c]O[C][O])[O])=O;265.0035:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;267.0384:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;268.0246:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;269.0328:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;279.0911:[c]1[c][c]c2c([c]1)C(c(c([c][C][C]c([c][c])[c])C2=O)[c][O])=O;283.0177:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c(c([c])O[C]([C][O])[O])[O])=O;283.0704:c1([C])[c]c(c([c][c]1)[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];284.0688:[c]1[c][c]c2c([c]1)C(c3c(c([C])[c]c(c3[O])O[C][O])C2=O)=O;285.0482:c([c])(c([c][c][C]=O)[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([c][c]2)[O])O[C]O[C][C][O];287.0426:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c([c]O[C]O[C][C][O])[O])=O;288.1281:[c]1[c][c][c]c([c]1)[C][C]c([c])c2[c]C(c3[c][c][c][c]c3C2=O)=O;297.1006:[C]([C])c1[c]c(c([c][c]1)[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];335.0264:c1([c])[c]C(c([c]C1=O)c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;355.033:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C]([C]([C]([C][O])[O])[O])[O])C2=O)=O;452.1132:[c]([c])c([c][c])[C][C]c1[c]c(c(c2c1C(c([c])[c]C2=O)=O)[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];453.1067:[c]1[c][c]c2c([c]1)C(c3c(c([C][C][c][c])[c]c(c3[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])C2=O)=O;454.1088:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([c]c3c2C(c4[c][c][c][c]c4C3=O)=O)O[C]5[C]([C]([C]([C]O5)[O])[O])[O];455.1073:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([c]c3c2C(c4[c][c][c][c]c4C3=O)=O)O[C]5[C]([C]([C]([C]O5)[O])[O])[O] 506.1576824119999 CNP0423431 C28H26O9 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;161.0962:[C11H10O+2H]+H+;210.0423:[C13H6O3]+;225.0237:[C13H6O4-H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H6O5]+H+;265.0035:[C15H7O5-2H]+;267.0384:[C15H7O5]+;268.0246:[C15H7O5]+H+;269.0328:[C15H7O5+H]+H+;279.0911:[C18H12O3+2H]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C13H15O7]+;284.0688:[C16H9O5+2H]+H+;285.0482:[C12H13O8]+;285.1169:[C17H16O4]+H+;287.0426:[C15H10O6]+H+;288.1281:[C20H14O2+H]+H+;297.1006:[C14H17O7]+;335.0264:[C15H13O9-2H]+;355.033:[C18H13O8-2H]+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA URROPCAHEBXDFB 178.705655839648 108.0524_45.0;148.0826_11.0;150.0624_13.2;161.0962_52.4;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;265.0035_25.0;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;335.0264_32.5;355.033_64.9;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 27 52 671 671_CNP0423431 0.006048256990511138
0.5554168840906643 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 460.0;2132.0;1303.0;1639.0;720.0;1156.0;1256.0;2032.0;2120.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;2132.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C][C][O];210.0423:[c]([c])c([c])C(=O)O[C][C]([C][O])O[C]O[C];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C][C]([C][O])O[C]2O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C][C][O])OC(c([c][c])[c])=O;287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]([C][O])[O])OC([c][c][c])=O;297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])OC([c][c][c])=O;452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])OC([c][c][c])=O;453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)O[C])OC([c][c])=O;454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])O[C][C]([C]2OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])O[C][C]([C]2OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0246510 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H12O5-2H]+;279.0911:[C14H16O6-H]+;284.0688:[C16H14O5-2H]+;287.0426:[C15H13O6-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA BHQKQQXWEXIQMI 178.0664812648049 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;284.0688_14.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 16 52 671 671_CNP0246510 0.006045983705390264
0.5526772245413925 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-16(31)20(26(27)35)13(2)28-11-19(32)29-15-8-6-7-9-17(15)36-5/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;305.0;796.0;305.0;2132.0;765.0;865.0;348.0;1573.0;1672.0;1572.0;1320.0;1244.0;920.0;820.0;1256.0;1156.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];148.0826:[c]1[c][c]c(c([c]1)O[C])N=[C][C];149.0599:[c]1[c][c]c([c][c]1)N=C([C][N])[O];150.0624:[c]1[c][c]c(c([c]1)O[C])N=[C][O];167.067:C([C])(=C(C([C])=O)[C]=O)[N][C][C][O];242.1063:[c]1[c][c]c(c([c]1)O[C])N=[C][C][N]C([C])=[C]C([C])=O;243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c][c]c(c([c]1)O[C])N=C([C][N]C([C])=[C]C([C]([C])[C])=O)[O];287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c]([c][c][c]N=C([C][N]C([C])=C1C([C]=C([C]([C])C1=O)[O])=O)[O])[c];451.1093:C([C])(=C1C([C]=C2C([C])(c3c([c]c(c(C([C])=O)c3O2)[O])[O])C1=O)=O)[N][C]C(=Nc([c])[c]O[C])[O];452.1132:C([C])(=C1C([C]=C2C([C])(c3c([c]c(c(C([C])=O)c3O2)[O])[O])C1=O)=O)[N][C]C(=Nc([c])[c]O[C])[O];454.1088:[c]1[c][c]c([c][c]1)N=[C][C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])c(c(C([C])=O)c4O3)[O])[O])C2=O)=O;455.1073:[c]1[c][c]c([c][c]1)N=[C][C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])c(c(C([C])=O)c4O3)[O])[O])C2=O)=O 506.168915792 CNP0410093 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H6N2O+2H]+H+;150.0624:[C8H8NO2]+;167.067:[C8H8NO3]+H+;242.1063:[C14H13N2O2]+H+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H15N2O4-2H]+;451.1093:[C23H20N2O8-H]+;452.1132:[C23H20N2O8]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA HKEPJGYOLCFIIC 177.18814726060725 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0410093 0.0060307297097645365
0.5389985410268708 InChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3 1651.0;808.0;1836.0;908.0;2120.0;920.0;972.0;1072.0;348.0;1784.0;1772.0;1672.0;1572.0;1572.0;1784.0;1784.0;2648.0;1772.0;1256.0;1056.0;1056.0;2036.0 2 107.0492:[c]1[c][c]c([c][c]1)O[C];108.0524:[c]1[c][c]c([c][c]1)O[C];149.0599:c1([C])[c][c]c(c([c]1)O[C])O[C];150.0624:c1([C])[c][c]c(c([c]1)O[C])O[C];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[c]1[c]c2C(C(=[C]c([c])[c])Oc2c([C])c1[O])=O;225.0237:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1O[C]=O)=O;242.1063:[c]1[c]c2C(C(=[C]c([c])[c][c]O[C])Oc2c([C])[c]1)=O;243.0335:c1([C]=C2C([c][c]O2)=O)[c]c(c(c([c]1)O[C])O[C])[O];267.0384:[c]1[c]c2C(C(=[C][c])Oc2c([C])c1OC([c][c]O[C])=O)=O;268.0246:[c]1[c]c2C(C(=[C])Oc2c([C])c1OC([c]c([c])O[C])=O)=O;269.0328:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c][c]c([c]2)[O])O[C];283.0704:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C]=O)[c][c]2)O[C];284.0688:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C]=O)[c][c]2)O[C];285.0482:[c]1[c]c2C([C]Oc2c([C])c1OC(c([c]O[C])[c]O[C])=O)=O;285.1169:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C])[c]c2[C])O[C];287.0426:[c]1[c]c2C([C]Oc2c([C])c1OC(c([c]O[C])[c]O[C])=O)=O;288.1281:[c][c][c]c([c][C])O[C]=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];297.1006:[c]1[c]c2C(C(=[C]c3[c][c]c(c([c]3)O[C])O[C])Oc2c([C])[c]1)=O;451.1093:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O;452.1132:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O;453.1067:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O 506.15768241199993 CNP0321820 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H11O3]+;210.0423:[C13H8O3-2H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H9O5-2H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;283.0704:[C16H11O5]+;284.0688:[C16H11O5]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H11O6]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H14O4+2H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+ UHFFFAOYSA OIZPSMUSQTWBQZ 172.80276555627978 107.0492_549.5;108.0524_45.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0321820 0.005942836246782264
0.5339978231571059 InChI=1S/C28H26O9/c1-33-22-10-16(11-23(34-2)27(22)36-4)17(12-24(32)35-3)25-18(29)13-19(30)26-20(31)14-21(37-28(25)26)15-8-6-5-7-9-15/h5-11,13-14,17,29-30H,12H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[c]([c]c(c([c]O[C])O[C])O[C])[C][C]C(=O)O[C];279.0911:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]([C]C(=O)O[C])[c][c][O];285.0482:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;287.0426:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])[O])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])[O])c2o1)[O])[O])=O;453.1067:[c]([c])-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])O[C])c2o1)[O])[O])=O;454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])c3o2)[O])=O 506.15768241199993 CNP0321655 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H9O5]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;279.0911:[C14H15O6]+;285.0482:[C15H11O6-2H]+;287.0426:[C15H11O6]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA BLPWODGCKVNVOC 171.1995369538131 107.0492_549.5;108.0524_45.0;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;287.0426_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0321655 0.005976959245773061
0.5339978231571059 InChI=1S/C28H26O9/c1-33-21-11-10-16(26(35-3)27(21)36-4)17(12-23(32)34-2)24-18(29)13-19(30)25-20(31)14-22(37-28(24)25)15-8-6-5-7-9-15/h5-11,13-14,17,29-30H,12H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c][c]c(c(c1O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[C]([C]C(=O)O[C])[c]c(c(c([c])O[C])O[C])O[C];279.0911:[c]1[c]c([C]([C]C(=O)O[C])[c][c][O])c(c(c1[O])O[C])O[C];285.0482:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;287.0426:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c][c]c(c(c3O[C])O[C])[O])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c][c]c(c(c3O[C])O[C])[O])c2o1)[O])[O])=O;453.1067:[c]1[c]c([C]([C]C(=O)O[C])c2c([c]c(c3c([c]c(-[c][c])oc23)=O)[O])[O])c(c(c1O[C])O[C])O[C];454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])c3o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
0.5339978231571059 InChI=1S/C28H26O9/c1-33-22-14-24(35-3)23(34-2)10-16(22)17(11-25(32)36-4)26-18(29)12-19(30)27-20(31)13-21(37-28(26)27)15-8-6-5-7-9-15/h5-10,12-14,17,29-30H,11H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c]c(c([c]c1O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[C]([C]C(=O)O[C])[c]c([c]c([c]O[C])O[C])O[C];279.0911:c1([c]c(c([c]c1[O])O[C])O[C])[C]([C]C(=O)O[C])[c][c][O];285.0482:[c]([c])[C]([C]C(=O)O[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];287.0426:[c]([c])[C]([C]C(=O)O[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3[O])O[C])O[C])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3[O])O[C])O[C])c2o1)[O])[O])=O;453.1067:[c]([c])-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3O[C])O[C])O[C])c2o1)[O])[O])=O;454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])c3o2)[O])=O 506.15768241199993 CNP0401841 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H9O5]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;279.0911:[C14H15O6]+;285.0482:[C15H11O6-2H]+;287.0426:[C15H11O6]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA HNNWFYXKKDGTBC 171.1995369538131 107.0492_549.5;108.0524_45.0;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;287.0426_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0401841 0.005977138877530965
0.5303712437169382 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-17(31)20(26(27)35)13(2)28-15-6-8-16(9-7-15)29-19(32)11-36-5/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;796.0;610.0;1572.0;1056.0;1101.0;1048.0;765.0;665.0;2384.0;1651.0;2648.0;2548.0;1803.0;1244.0;920.0;820.0;1256.0;1156.0;1529.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c]c([c][c]c1[N])[N];108.0524:[c]([c])c([c][c])[N][C]=O;147.0806:[c]1[c]c([c][c]c1[N])[N]C([C])=[C];148.0826:[c]1[c][c][c][c]c1[N][C][C]O[C];149.0599:[c]1[c]c([c][c]c1[N]C([C])=O)[N];150.0624:[c]1[c][c][c][c]c1[N]C([C][O])=O;162.1002:[c][c]c([c][c])[N]C([C])=[C]C([C])=O;167.067:c1([C])c(c([C][C])c([c]c1[O])[O])[O];242.1063:[c]1[c]c([c][c]c1[N]C([C]O[C])=O)[N]C([C])=[C][C][C];243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;279.0911:[c]1[c]c([c][c][c]1)[N]C([C])=C2C([C]=C3C([C])([c][c]O3)C2=O)=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c]c([c][c]c1[N]C([C]O[C])=O)[N]C([C])=[C]C([C]([C])[C])=O;287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c]1[c]c([c][c]c1[N][C]=O)[N]C([C])=C2C([C]=C([C]([C])C2=O)[O])=O;451.1093:[c]([c][c][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)[c][N]C([C]O[C])=O;452.1132:[c]([c][c][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)[c][N]C([C]O[C])=O;454.1088:[c]1[c]c([c][c]c1[N]C([C])=O)[N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O;455.1073:[c]1[c]c([c][c]c1[N]C([C])=O)[N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O 506.168915792 CNP0413281 C27H26N2O8 107.0492:[C6H6N2]+H+;108.0524:[C6H5NO]+H+;147.0806:[C9H9N2+H]+H+;148.0826:[C9H10NO]+;149.0599:[C8H7N2O+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H9NO+2H]+H+;167.067:[C9H8O3+2H]+H+;242.1063:[C14H15N2O2-H]+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C17H12NO3]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H13N2O4]+;451.1093:[C23H21N2O8-2H]+;452.1132:[C23H21N2O8-H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA ABZKSKVHBLDAPQ 170.03685670689333 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 24 52 671 671_CNP0413281 0.005935406898809756
0.5295280215564099 InChI=1S/C23H30N4O5S2/c1-4-8-32-21(31)27-20-26-18-13(10-17(30)25-19-24-7-9-33-19)22(2)6-5-16(29)23(3,12-28)15(22)11-14(18)34-20/h4,7,9,13,15-16,28-29H,1,5-6,8,10-12H2,2-3H3,(H,24,25,30)(H,26,27,31) 1882.0;1756.0;1001.0;1392.0;796.0;1044.0;1882.0;708.0;808.0;908.0;808.0;1509.0;2021.0 2 57.0705:[C]([C])[C][C];210.0423:[C](=[C])[C]OC(=Nc1nc([C])c([C])s1)[O];225.0237:[c]1[c]nc(N=C([C][C][c]c([C])s)[O])s1;267.0384:[c]1[c]nc(N=C([C][C]c2c([C])sc(n2)[N])[O])s1;284.0688:[C](=[C])[C]OC(=Nc([n])s[c][C][C]C([C])([C][O])[C][O])[O];285.1169:[C]1[C][C](C([C])([C][O])[C]C1([C])[C][C]C(=Nc([n])s)[O])[O];291.0394:[c]1[c]nc(N=C([C][C]2c3c([C][C][C]2[C])s[c]n3)[O])s1;297.1006:[C](=[C])[C]OC(=Nc1n[c]c([C][C]C([C])([C][O])[C][O])s1)[O];335.0264:[C](=[C])[C]OC(=Nc1nc([C][C]C(=Nc2n[c][c]s2)[O])[c]s1)[O];451.1093:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=Nc4n[c][c]s4)[O])[C]12)nc(N=C([O])[O])s3)[O];452.1132:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=Nc4n[c][c]s4)[O])[C]12)nc(N=C([O])[O])s3)[O];454.1088:[C](=[C])[C]OC(=Nc1nc2[C]([C]C(=Nc3n[c][c]s3)[O])C4([C])[C][C][C][C]([C])[C]4[C]c2s1)[O];455.1073:[C](=[C])[C]OC(=Nc1nc2[C]([C]C(=Nc3n[c][c]s3)[O])C4([C])[C][C][C][C]([C])[C]4[C]c2s1)[O] 506.16576206 CNP0032132 C23H30N4O5S2 57.0705:[C4H7+H]+H+;210.0423:[C9H9N2O2S]+H+;225.0237:[C9H8N2OS2]+H+;267.0384:[C10H8N4OS2+2H]+H+;284.0688:[C12H17N2O4S-H]+;285.1169:[C13H20N2O3S]+H+;291.0394:[C13H12N3OS2]+H+;297.1006:[C13H17N2O4S]+;335.0264:[C13H12N4O3S2-H]+;451.1093:[C19H22N4O5S2]+H+;452.1132:[C19H22N4O5S2+H]+H+;454.1088:[C22H24N4O3S2-2H]+;455.1073:[C22H24N4O3S2-H]+ UHFFFAOYSA HHGPKFSSODVALX 169.7665199430126 57.0705_64.9;210.0423_11.0;225.0237_24.7;267.0384_14.0;284.0688_14.7;285.1169_11.7;291.0394_10.0;297.1006_19.2;335.0264_32.5;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 13 52 671 671_CNP0032132 0.005888524135137748
0.5235871484577649 InChI=1S/C28H26O9/c1-15-25(16-7-10-20(31-2)22(11-16)32-3)26(29)19-9-8-18(14-21(19)36-15)37-28(30)17-12-23(33-4)27(35-6)24(13-17)34-5/h7-14H,1-6H3 1156.0;808.0;1068.0;908.0;1520.0;460.0;1268.0;960.0;960.0;348.0;460.0;1772.0;2396.0;2296.0;1784.0;2196.0;1268.0;1168.0;1080.0;1068.0;1168.0;1268.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c][c][c]c([c]1)o[c][C];147.0806:[c]1[c]c([c]c([c]1)O[C])-[c][c][C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])-[c];150.0624:[c]1[c]c([c]c(c1O[C])O[C])-[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];225.0237:[c]1[c]c([c]c2c1c(c(c([C])o2)-[c][c])=O)O[C]=O;242.1063:[c]1[c][c][c]c2c1c(c(c([C])o2)-c([c])[c][c]O[C])=O;268.0246:[c]1[c]c([c]c([c]1)o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;269.0328:[c]1[c]c([c]c([c]1)o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;279.0911:[c]1[c][c][c][c]c1c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O;283.0704:[c]1[c]c([c][c]c1c=O)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;284.0688:[c]1[c]c([c][c]c1c=O)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;285.0482:[c]1[c]c([c]c([c]1)o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[c]1[c]c([c]c([c]1)oc([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[O];287.0426:[c]1[c]c([c]c([c]1)o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[c]1[c][c][c]c2c1c(c(c([C])o2)-c3[c][c]c(c([c]3)O[C])O[C])=O;451.1093:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O;452.1132:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O;453.1067:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O 506.1576824119999 CNP0405490 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H10O5]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H21O9-2H]+;452.1132:[C24H21O9-H]+;453.1067:[C24H21O9]+ UHFFFAOYSA LIRUBZQHWQAHNX 167.86187786493028 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0405490 0.0059365199220364675
0.5075784834727297 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-17(31)20(26(27)35)13(2)28-11-19(32)29-15-6-8-16(36-5)9-7-15/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;305.0;796.0;305.0;2132.0;1048.0;865.0;348.0;1365.0;2648.0;2548.0;1803.0;1244.0;920.0;820.0;1256.0;1156.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];148.0826:[c]1[c]c([c][c]c1O[C])[N][C][C];149.0599:[c]1[c]c([c][c][c]1)[N]C([C][N])=O;150.0624:[c]1[c]c([c][c]c1O[C])[N][C]=O;167.067:C([C])(=C(C([C])=O)[C]=O)[N][C][C]=O;242.1063:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C])=[C][C][C])=O;243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C])=[C]C([C]([C])[C])=O)=O;287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c][c]c([c][c])[N]C([C][N]C([C])=C1C([C]=C([C]([C])C1=O)[O])=O)=O;451.1093:[c]([c][c][N]C([C][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)=O)[c]O[C];452.1132:[c]([c][c][N]C([C][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)=O)[c]O[C];454.1088:[c]1[c]c([c][c][c]1)[N]C([C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O)=O;455.1073:[c]1[c]c([c][c][c]1)[N]C([C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O)=O 506.168915792 CNP0406464 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;148.0826:[C9H10NO]+;149.0599:[C8H6N2O+2H]+H+;150.0624:[C8H8NO2]+;167.067:[C8H7NO3+H]+H+;242.1063:[C14H15N2O2-H]+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H15N2O4-2H]+;451.1093:[C23H21N2O8-2H]+;452.1132:[C23H21N2O8-H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA NJOLNJOQWCPPMF 162.72950482175327 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0406464 0.005850000021440186
0.5059652023086694 InChI=1S/C21H30O14/c1-6-3-7(23)4-8(32-2)10(6)20(31)34-18-9(5-22)33-21(17(30)16(18)29)35-19-14(27)12(25)11(24)13(26)15(19)28/h3-4,9,11-19,21-30H,5H2,1-2H3 1592.0;808.0;908.0;1784.0;808.0;708.0;820.0;720.0;696.0;460.0;1044.0;1584.0;1584.0;2132.0;908.0;808.0;1256.0;1068.0;808.0;1784.0 2 107.0492:c1([C])[c]c([c][c][c]1)[O];108.0524:c1([C])[c]c([c][c][c]1)[O];121.0648:c1([C])[c][c][c]c([c]1)O[C];148.0826:[C]1([C][C]([C]([C][C]1[O])[O])[O])[O];149.0599:c1([C])[c][c][c]c(c1[C]=O)O[C];150.0624:[C]([C]([C]([C][O])[O])[O])([C][O])[O];167.067:c1([C])[c]c([c]c(c1[C]=O)O[C])[O];210.0423:[c]1[c]c([c]c(c1C(=O)O[C][C][O])O[C])[O];242.1063:c([C])([c])c(c([c])O[C])C(=O)O[C]([C][C][O])[C][O];267.0384:[c]1[c]c([c]c(c1C(=O)O[C]([C]([C][O])[O])[C][O])O[C])[O];279.0911:c1([C])[c]c([c]c(c1C(=O)O[C]([C][C])[C]([C][O])[O])O[C])[O];283.0704:c1([C])[c]c([c]c(c1C(=O)O[C]([C]([C][O])[O])[C][O])O[C])[O];285.0482:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C][C]([C]1[O])[O])O[C])[O];285.1169:[C]([C][O])O[C]([C]([C][O])[O])O[C]([C]([C][O])[O])[C]([C][O])[O];288.1281:[c]([C])c(c([c])O[C])C(=O)O[C]1[C]([C][O])O[C][C]([C]1[O])[O];297.1006:c1([C])[c]c([c]c(c1C(=O)O[C]2[C]O[C][C]([C]2[O])[O])O[C])[O];451.1093:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C]([C]([C]1[O])[O])O[C]2[C]([C]([C]([C]([C]2[O])[O])[O])[O])[O])[O])[O];452.1132:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C]([C]([C]1[O])[O])O[C]2[C]([C]([C]([C]([C]2[O])[O])[O])[O])[O])[O])[O];454.1088:c1([C])[c][c][c]c(c1C(=O)O[C]2[C]O[C]([C]([C]2[O])[O])O[C]3[C]([C]([C]([C]([C]3[O])[O])[O])[O])[O])O[C];455.1073:c1([C])[c][c][c]c(c1C(=O)O[C]2[C]O[C]([C]([C]2[O])[O])O[C]3[C]([C]([C]([C]([C]3[O])[O])[O])[O])[O])O[C] 506.1635556399999 CNP0154489 C21H30O14 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C12H15O5+2H]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H15O6]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;285.1169:[C10H18O9+2H]+H+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;451.1093:[C17H23O14]+;452.1132:[C17H23O14]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA XJOKJGJIQOUXDC 162.21228737949755 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 20 52 671 671_CNP0154489 0.005871232300976217
0.4935065449402768 InChI=1S/C28H27ClN2O5/c1-33-24-13-18-9-10-30-23(21(18)15-26(24)35-3)12-19-14-25(34-2)27(36-4)16-22(19)31-28(32)11-17-5-7-20(29)8-6-17/h5-10,13-16H,11-12H2,1-4H3,(H,31,32) 1672.0;908.0;1784.0;1529.0;1051.0;1630.0;1672.0;753.0;653.0;1772.0;1572.0;1784.0;1585.0;1585.0;1729.0;920.0;820.0;1784.0;2548.0;2448.0;808.0 2 107.0492:[c]1[c][c]c([c][c]1)O[C];108.0524:[c][c]c([c])[C]C(=[N])[O];121.0648:[c]1[c]c([c][c][c]1)[C][C][O];148.0826:[c]1[c]c([c][c]O[C])[c]c([C])n1;149.0599:c1([C])[c]c(c([c][c]1)O[C])O[C];150.0624:c1([C])[c]c(c([c][c]1)O[C])O[C];162.1002:[c]1[c]c([c])c([c][c]O[C])c([C])n1;167.067:[c]([c]c(c([c])O[C])O[C])N=[C][O];210.0423:[c]1[c]c2[c]c(c([c]c2c([C][c][c])n1)O[C])[O];242.1063:[c]1[c][c]c([c])c([C]c2[c]c(c([c][c]2)O[C])O[C])n1;279.0911:[c]1[c]c2[c][c]c([c]c2c([C][c][c]c([c]O[C])O[C])n1)O[C];283.0704:[c]1[c]c([c][c]c1Cl)[C]C(=Nc([c])c([C][c]n[c][c])[c])[O];284.0688:[c]1[c]c([c][c]c1Cl)[C]C(=Nc([c])c([C][c]n[c][c])[c])[O];285.0482:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c][c]2)O[C])O[C];285.1169:[c]1[c][c][c]c([C]c2[c]c(c([c]c2N=C([C])[O])O[C])O[C])n1;287.0426:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c][c]2)[O])O[C])[O];297.1006:[c]1[c]c(c([c]c1[c][C]c2[c]c(c([c][c]2)O[C])O[C])O[C])O[C];451.1093:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c]c2[C][c]c3[c]c(c([c][c]3)[O])O[C])O[C])O[C])[O];452.1132:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c]c2[C][c]c3[c]c(c([c][c]3)[O])O[C])O[C])O[C])[O];454.1088:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c]c2[C]c3c4[c]c([c][c]c4[c][c]n3)O[C])O[C])O[C];455.1073:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c]c2[C]c3c4[c]c([c][c]c4[c][c]n3)O[C])O[C])O[C] 506.160849644 CNP0337541 C28H27ClN2O5 107.0492:[C7H4O+2H]+H+;108.0524:[C6H6NO]+;121.0648:[C8H7O+H]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;162.1002:[C10H9NO+2H]+H+;167.067:[C8H9NO3]+;210.0423:[C13H10NO2-2H]+;242.1063:[C15H13NO2+2H]+H+;279.0911:[C17H15NO3-2H]+;283.0704:[C16H13ClN2O-H]+;284.0688:[C16H13ClN2O]+;285.0482:[C16H13ClNO2-H]+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C15H12ClNO3-2H]+;297.1006:[C18H18O4-H]+;451.1093:[C25H22ClNO5]+;452.1132:[C25H22ClNO5]+H+;454.1088:[C27H21ClN2O3-2H]+;455.1073:[C27H21ClN2O3-H]+ UHFFFAOYSA VVNHPLOFHCYVFK 158.21804568029964 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0337541 0.005774783213780135
0.4844223483171233 InChI=1S/C21H30O14/c1-2-8-18(31-5-9-17(28)30-4-3-21(8,9)29)35-20-16(27)14(25)13(24)11(34-20)7-33-19-15(26)12(23)10(22)6-32-19/h2,5,8,10-16,18-20,22-27,29H,1,3-4,6-7H2 1504.0;1244.0;1268.0;1056.0;820.0;1068.0;360.0;708.0;460.0;1056.0;1056.0;1256.0;1156.0;808.0;1256.0 2 107.0492:[C](=[C])[C]C([C])([C]=[C])[O];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[C](=[C])[C][C]1[C][C]OC(C1=[C])=O;150.0624:[C]1([C]O[C]([C]([C]1[O])[O])[O])[O];167.067:[C](=[C])[C]C1([C][C]OC(C1=[C])=O)[O];210.0423:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])[O];283.0704:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C][C]([C][O])[O];285.0482:[C]1[C]C2([C][C](O[C]=C2C(=O)O1)O[C][C]([C]([C][O])[O])[O])[O];288.1281:[C](=[C])[C]1[C](O[C]=[C]C1([C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];297.1006:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]([C][O])O[C][C];451.1093:C1(=[C]O[C]([C][C]1[O])O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])C(=O)[O];452.1132:C1(=[C]O[C]([C][C]1[O])O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])C(=O)[O];454.1088:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]3[C]([C]([C]([C]([C]O[C]([C][O])O[C][C])O3)[O])[O])[O];455.1073:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]3[C]([C]([C]([C]([C]O[C]([C][O])O[C][C])O3)[O])[O])[O] 506.1635556399999 CNP0355450 C21H30O14 107.0492:[C7H8O-H]+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H9O5]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H17O7]+;451.1093:[C17H23O14]+;452.1132:[C17H23O14]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AQIOUKAPNHMCRS 155.30565505240054 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0355450 0.0057387337298423135
0.4796675255401513 InChI=1S/C29H22N4O5/c34-26-24-21(11-15-13-30-19-7-3-1-5-17(15)19)32-29(18-6-2-4-8-20(18)31-28(29)36)25(24)27(35)33(26)16-9-10-22-23(12-16)38-14-37-22/h1-10,12-13,21,24-25,30,32H,11,14H2,(H,31,36) 1757.0;1125.0;1225.0;1977.0;1363.0;1977.0;1573.0;1549.0;1158.0;1934.0;1834.0;1324.0;1158.0;1201.0;1877.0;1920.0;1920.0;1409.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:c1([C][C][N])[c]n[c]c1[c];147.0806:[c]([c])c1c([c])c([C][C][N])[c]n1;150.0624:[c]1[c]c([c]c([c]1)O[C])[N][C]=O;167.067:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;225.0237:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]C([N]C3=O)=O)[O];242.1063:[c]1[c][c]c2c([C][C][C]3[C]C([N]C3=O)=O)[c]nc2[c]1;243.0335:[c]1[c]c([c]c2c1O[C]O2)N3C([C]([C][N])[C]C3=O)=O;279.0911:[c]1[c][c]c2c([C][C]([C]3[C]C(N([c][c])C3=O)=O)[N])[c]nc2[c]1;283.0704:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C]([C][c])[N][C][C]4C3=O)=O;284.0688:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C]([C][c])[N][C][C]4C3=O)=O;285.0482:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C][N][C]([C]4C3=O)[C][O])=O;285.1169:[c]1[c][c]c2c([C][C]3[C][C][C](c4[c][c][c][c]c4[N])[N]3)[c]nc2[c]1;297.1006:[c]1[c][c]c2c([C][C]3[C]([C]([C]=O)[C](C(=[N])[O])[N]3)[C]=O)[c]nc2[c]1;451.1093:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]([C][C]c4[c]n[c]c4[c])C(N(c5[c][c]c6c([c]5)O[C]O6)C3=O)=O)[O];452.1132:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]([C][C]c4[c]n[c]c4[c])C(N(c5[c][c]c6c([c]5)O[C]O6)C3=O)=O)[O];453.1067:[c]1[c][c]c2c([c]1)N=C(C23[C]4[C]([C]([C]c5[c]n[c][c]5)[N]3)C(N(c6[c][c]c7c([c]6)O[C]O7)C4=O)=O)[O] 506.1590198039999 CNP0376982 C29H22N4O5 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C7H7N2+H]+H+;147.0806:[C9H9N2+H]+H+;150.0624:[C8H5NO2+2H]+H+;167.067:[C12H11N-2H]+;225.0237:[C12H7N2O3-2H]+;242.1063:[C14H11N2O2+2H]+H+;243.0335:[C12H9N2O4-2H]+;279.0911:[C16H13N3O2]+;283.0704:[C15H11N2O4]+;284.0688:[C15H11N2O4]+H+;285.0482:[C14H10N2O5-H]+;285.1169:[C19H16N3-H]+;297.1006:[C16H13N3O3+H]+H+;451.1093:[C26H18N3O5-H]+;452.1132:[C26H18N3O5]+;453.1067:[C25H18N4O5-H]+ UHFFFAOYSA BLTYSATYRVZWPM 153.78126034063493 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;150.0624_13.2;167.067_13.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 18 52 671 671_CNP0376982 0.0057830574788808875
0.4726165375655001 InChI=1S/C27H27N2O6P/c1-20(36(33,34-21-12-4-2-5-13-21)35-22-14-6-3-7-15-22)28-25(30)18-10-11-19-29-26(31)23-16-8-9-17-24(23)27(29)32/h2-9,12-17,20H,10-11,18-19H2,1H3,(H,28,30) 653.0;765.0;896.0;970.0;1101.0;1572.0;1101.0;783.0;908.0;1672.0;1572.0;1324.0;883.0;1145.0;808.0 2 57.0705:[C]([C][C])[C];148.0826:[c]1[c][c][c]c([c]1)C([N][C][C])=O;150.0624:[C]([C])[C]N1C(c([c])[c]C1=O)=O;162.1002:[c]1[c][c][c]c([c]1)C([N][C][C][C])=O;210.0423:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=[C][O])=O;225.0237:[c]1[c][c][c]c([c]1)OP([C]([C])N=[C][O])(=O)[O];242.1063:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=C([C][C])[O])=O;279.0911:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=C([C][C][C][C][N])[O])=O;285.0482:[c]1[c][c][c]c([c]1)OP([C]([C])N=[C])(=O)Oc2[c][c][c][c][c]2;285.1169:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C])[O])(=O)[O];287.0426:[c]1[c][c][c]c([c]1)OP([C]N=[C][O])(=O)Oc2[c][c][c][c][c]2;297.1006:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C][N])[O])(=O)[O];451.1093:[c]1[c][c][c]c([c]1)OP([C]N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c][c];452.1132:[c]1[c][c][c]c([c]1)OP([C]N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c][c];453.1067:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c] 506.1606732139999 CNP0030477 C27H27N2O6P 57.0705:[C4H8]+H+;148.0826:[C9H8NO+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H10NO+H]+H+;210.0423:[C9H10NO3P-H]+;225.0237:[C9H10NO4P-2H]+;242.1063:[C11H14NO3P+2H]+H+;279.0911:[C13H18N2O3P-2H]+;285.0482:[C15H13NO3P-H]+;285.1169:[C13H18NO4P+H]+H+;287.0426:[C14H12NO4P-2H]+;297.1006:[C13H18N2O4P]+;451.1093:[C23H21N2O6P-H]+;452.1132:[C23H21N2O6P]+;453.1067:[C23H23N2O6P-H]+ UHFFFAOYSA NBVLEFIYPXNKHD 151.52071577663202 57.0705_64.9;148.0826_11.0;150.0624_13.2;162.1002_12.2;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 15 52 671 671_CNP0030477 0.0057269364961253025
0.466368287317824 InChI=1S/C21H30O14/c1-7-4-10(24)21(35-20-17(30)15(28)13(26)9(6-23)33-20)2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)8(5-22)32-19/h2-4,8-9,11-20,22-23,25-30H,5-6H2,1H3 1320.0;1268.0;1268.0;1168.0;708.0;820.0;720.0;708.0;920.0;1068.0;1856.0;1756.0;908.0;808.0;1268.0;1168.0;1056.0;1256.0 2 107.0492:C1([C])=[C]C([C]([C])[C]1)=O;108.0524:[C]([C][O])([C]([O])[O])[O];121.0648:[C]=[C][C]1C([C]=C([C])[C]1)=O;148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[C]1=[C][C]2C([C]=C([C])[C]2[C]O1)=O;150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[C]1=[C]C2(C([C]=C([C])[C]2[C]O1)=O)[O];210.0423:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C][O])=O)[O];267.0384:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]([C]([C][O])[O])[O])=O)[O];279.0911:[C]=[C]C1(C([C]=C([C])[C]1)=O)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];283.0704:[C]=[C]C1(C([C]=[C][C]1)=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];285.0482:[C]1=[C]C([C]=O)([C][C]O1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];288.1281:C1([C])=[C]C([C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;297.1006:[C]1=[C][C]2C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O;451.1093:[C](=[C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])O[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];452.1132:[C](=[C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])O[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];454.1088:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O)O[C]4[C]([C]([C]([C]([C])O4)[O])[O])[O];455.1073:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O)O[C]4[C]([C]([C]([C]([C])O4)[O])[O])[O] 506.1635556399998 CNP0121290 C21H30O14 107.0492:[C7H6O]+H+;108.0524:[C3H5O4+2H]+H+;121.0648:[C8H7O+H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H9O5]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H15O7]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;451.1093:[C17H25O14-2H]+;452.1132:[C17H25O14-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA VIEGIQFDBMKKSH 149.51752867963333 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0121290 0.005654605986069103
0.4394644949895046 InChI=1S/C28H29NO6S/c1-15-18(4)34-25-17(3)26-22(12-21(15)25)16(2)20(28(33)35-26)10-11-24(30)29-23(27(31)32)14-36-13-19-8-6-5-7-9-19/h5-9,12,23H,10-11,13-14H2,1-4H3,(H,29,30)(H,31,32)/p-1 1161.0;1224.0;1101.0;1224.0;613.0;2032.0;2132.0;1572.0;1672.0;1044.0;1156.0;1455.0;1355.0;348.0;2296.0;1256.0;1060.0;1365.0;1256.0;1532.0 2 107.0492:c1([C])c([C])o[c]c1[c];108.0524:[C]([C][c][c][C])C(=[N])[O-];121.0648:c1([C])c([C])oc([c][C])[c]1;147.0806:c1([C])c([C])oc(c([C])[c][c])[c]1;148.0826:c1([C])c([C])oc(c([C])[c][c])[c]1;149.0599:c1([C])c([C])c(=O)oc([c][C])[c]1;150.0624:c1([C])c([C])c(=O)oc([c][C])[c]1;167.067:[C]([C][c][c][C])C(=N[C]C(=O)[O])[O-];210.0423:[C]([C]c([c][C])c(=O)o)C(=N[C]C(=O)[O])[O-];242.1063:c1([C])c([C])oc2c([C])c3c([c]c12)c([C])[c]c(=O)o3;268.0246:[C]([C][c]c(=O)o)C(=N[C]([C]S[C][c][c])C(=O)[O])[O-];269.0328:[C]([C]c([c][C])c(=O)o)C(=N[C]([C]S[C])C(=O)[O])[O-];279.0911:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C][c])[O-];283.0704:[C]([C][c]c(=O)oc1c([C])c2c([c][c]1)c([C])c([C])o2)C(=[N])[O-];284.0688:[c]1[c][c][c]c([c]1)[C]S[C][C]([C]=O)N=C([C][C][c][c][C])[O-];285.0482:[c]1[c][c][c]c([c]1)[C]S[C][C]([C]=O)N=C([C][C][c]c=O)[O-];285.1169:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)[C][O-];297.1006:[C]([C]c1c([C])c2[c]c3c([C])c([C])oc3c([C])c2oc1=O)[C][O-];451.1093:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C]c2c([C])c3[c][c]c(c([C])c3oc2=O)o)[O-];452.1132:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C]c2c([C])c3[c][c]c(c([C])c3oc2=O)o)[O-] 506.16428219591 CNP0042472 C28H28NO6S- 107.0492:[C7H7O]+;108.0524:[C6H7NO-H]+;121.0648:[C8H9O]+;147.0806:[C10H9O+H]+H+;148.0826:[C10H9O+2H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C8H9NO3]+;210.0423:[C9H9NO5-H]+;242.1063:[C15H13O3]+H+;268.0246:[C11H11NO5S-H]+;269.0328:[C11H13NO5S-2H]+;279.0911:[C14H15NO3S+H]+H+;283.0704:[C16H14NO4-H]+;284.0688:[C16H16NO2S-2H]+;285.0482:[C15H13NO3S-2H]+;285.1169:[C17H14O4+2H]+H+;297.1006:[C18H17O4]+;451.1093:[C24H22NO6S-H]+;452.1132:[C24H22NO6S]+ UHFFFAOYSA ZQJVCDTZVBJKPI 140.8921811797527 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;297.1006_19.2;451.1093_299.7;452.1132_67.4 20 52 671 671_CNP0042472 0.005554017455094171
0.4385710448910542 InChI=1S/C27H26N2O8/c1-3-34-20(30)14-19-21(24(31)35-4-2)27(17-12-8-9-13-18(17)29-26(27)33)22(23(28)37-19)25(32)36-15-16-10-6-5-7-11-16/h5-13H,3-4,14-15,28H2,1-2H3,(H,29,33) 360.0;360.0;1191.0;796.0;1060.0;1932.0;1651.0;1551.0;1365.0;920.0;1572.0;1144.0;1256.0;960.0;796.0;696.0 2 107.0492:[c]1[c][c][c]c([c]1)[C][O];108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C]OC([C])=O;150.0624:[c]([c])c([c])[C]OC([C]=[C][N])=O;162.1002:[c]1[c][c][c]c([c]1)[C]O[C][C]=[C][N];167.067:[C]([C])O[C][C][C]=[C]C(=O)O[C][C];210.0423:[C]([C])OC([C]C(=[C]C(=O)O[C][C])O[C])=O;242.1063:[C]([C])OC([C]C(=[C]C(=O)O[C][C])OC(=[C])[N])=O;243.0335:[c]1[c][c]c2c([c]1)N=C([C]2C(=C([N])[O])C(=O)O[C])[O];279.0911:[c]1[c][c][c]c([c]1)[C]OC([C][C]2c3[c][c][c][c]c3N=C2[O])=O;283.0704:[C]([C])OC(C1=[C]OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;284.0688:[C]([C])OC(C1=[C]OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;297.1006:[C]([C])OC(C1=C([C])OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;451.1093:[c]1[c][c][c]c([c]1)[C]OC(C2=C([N])OC([C]C(=O)[O])=C(C(=O)[O])C32c4[c][c][c][c]c4N=C3[O])=O;452.1132:[C]([C])OC(C1=C([C]C(=O)O[C])OC(=C(C(=O)O[C][c][c][c])C21c3[c][c][c][c]c3N=C2[O])[N])=O 506.168915792 CNP0371829 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H9NO+2H]+H+;167.067:[C9H12O3-H]+;210.0423:[C10H11O5-H]+;242.1063:[C11H14NO5+H]+H+;243.0335:[C12H9N2O4-2H]+;279.0911:[C17H12NO3]+H+;283.0704:[C15H12N2O4-H]+;284.0688:[C15H12N2O4]+;297.1006:[C16H14N2O4-H]+;451.1093:[C23H16N2O8+2H]+H+;452.1132:[C23H20N2O8]+ UHFFFAOYSA QFPDVUSXTMCLDE 140.60574135450824 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;297.1006_19.2;451.1093_299.7;452.1132_67.4 16 52 671 671_CNP0371829 0.005574211760116488
0.393406427485324 InChI=1S/C28H26O9/c1-33-22-13-24(35-3)23(34-2)11-18(22)19(12-25(31)36-4)26-21(30)10-9-17-27(32)20(14-37-28(17)26)15-5-7-16(29)8-6-15/h5-11,13-14,19,29-30H,12H2,1-4H3 1056.0;1060.0;2132.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;2548.0;1672.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c]c(c([c]c1O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[C]([C]C(=O)O[C])[c]c([c]c([c]O[C])O[C])O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c])c1[O])=O;279.0911:c1([c]c(c([c]c1[O])O[C])O[C])[C]([C]C(=O)O[C])[c][c][O];283.0704:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-c([c])[c])=O;284.0688:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-c([c])[c])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c]c(c([c]c2O[C])O[C])O[C])c1[O];287.0426:[c]1[c]c(c=O)c(c([C]([C]C(=O)O[C])[c]c([c])O[C])c1[O])o;288.1281:[c]1[c][c][c]c([C]([C])c2[c]c(c([c]c2O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c([c]c2O[C])O[C])O[C])[c][O])[c][O];453.1067:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c([c]c2O[C])O[C])O[C])[c][O])[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])[O])c2=O 506.15768241199993 CNP0189373 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;287.0426:[C15H13O6-2H]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA TYNYCSOSLCJTDP 126.1259789823641 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0189373 0.00541207309050319
0.3887476882867937 InChI=1S/C28H29NO6S/c1-15-19(10-11-23(30)29-22(27(31)32)12-13-36-4)28(33)35-25-16(2)26-21(14-20(15)25)24(17(3)34-26)18-8-6-5-7-9-18/h5-9,14,22H,10-13H2,1-4H3,(H,29,30)(H,31,32)/p-1 1161.0;1572.0;1068.0;1101.0;1672.0;653.0;2648.0;713.0;1672.0;1044.0;1156.0;1596.0;1496.0;796.0;1180.0;1508.0;1629.0 2 107.0492:[c]([C])c1[c][c]c([C])o1;108.0524:[C]([C][c][c][C])C(=[N])[O-];121.0648:[c]([C])c1c([c])[c]c([C])o1;147.0806:[c]([c])[c]-c1c([C])oc([c][C])[c]1;149.0599:[C]([C][C](C(=O)[O])[N])S[C];150.0624:c1([C])c([C])c(=O)oc([c][C])[c]1;167.067:[C]([C][c][c][C])C(=N[C]C(=O)[O])[O-];210.0423:[C]([C]c([c][C])c(=O)o)C(=N[C]C(=O)[O])[O-];242.1063:c1([C])c([C])c(=O)oc2c([C])c3c([c]c12)[c]c([C])o3;269.0328:[C]([C]c([c][C])c(=O)o)C(=N[C]([C][C][S])C(=O)[O])[O-];279.0911:[c]1[c][c][c]c([c]1)-c2c([C])oc3c([C])c(c([c]c23)[c])oc=O;283.0704:[C]([C]c1c([C])c2[c][c]c(c([C])c2oc1=O)o[c][C])C(=[N])[O-];285.1169:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)[C][O-];288.1281:[c]1[c][c][c]c([c]1)-c2c([C])oc3c([C])[c]c([c]c23)c([C])[c]c=O;297.1006:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)C(=[N])[O-];451.1093:[c]([c])[c]-c1c([C])oc2c([C])c3c([c]c12)c([C])c([C][C]C(=N[C]([C][C][S])C(=O)[O])[O-])c(=O)o3;452.1132:[c]([c])[c]-c1c([C])oc2c([C])c3c([c]c12)c([C])c([C][C]C(=N[C]([C][C][S])C(=O)[O])[O-])c(=O)o3 506.1642821959099 CNP0085774 C28H28NO6S- 107.0492:[C7H6O]+H+;108.0524:[C6H7NO-H]+;121.0648:[C8H7O+H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C5H9NO2S+H]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C8H9NO3]+;210.0423:[C9H9NO5-H]+;242.1063:[C15H12O3+H]+H+;269.0328:[C11H13NO5S-2H]+;279.0911:[C18H12O3+2H]+H+;283.0704:[C16H14NO4-H]+;285.1169:[C17H14O4+2H]+H+;288.1281:[C20H15O2]+H+;297.1006:[C17H14NO4]+H+;451.1093:[C24H22NO6S-H]+;452.1132:[C24H22NO6S]+ UHFFFAOYSA FPRHIGVMHOSUTH 124.63238863613098 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4 17 52 671 671_CNP0085774 0.005377360958325412
0.3795702513592767 InChI=1S/C28H26O9/c1-33-22-12-10-17(27(35-3)28(22)36-4)19(13-23(31)34-2)24-21(30)11-9-18-25(32)20(14-37-26(18)24)15-5-7-16(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3 1056.0;1060.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;1672.0;2548.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c][c]c(c(c1O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[C]([C]C(=O)O[C])[c]c(c(c([c])O[C])O[C])O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-[c][c])=O;279.0911:[c]1[c]c([C]([C]C(=O)O[C])[c][c][O])c(c(c1[O])O[C])O[C];283.0704:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c][c])c1[O])=O;284.0688:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c][c])c1[O])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c][c]c(c(c2O[C])O[C])O[C])c1[O];288.1281:[c]1[c][c][c]c([C]([C])c2[c][c]c(c(c2O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc2c([c][c]c(c2[C]([C]C(=O)O[C])[c]c(c([c]O[C])O[C])O[C])[O])c1=O)[c][O];453.1067:[c]([c][c]-c1[c]oc2c([c][c]c(c2[C]([C]C(=O)O[C])[c]c(c([c]O[C])O[C])O[C])[O])c1=O)[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])[O])c2=O 506.15768241199993 CNP0200269 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA FFYXULWMBMUDSM 121.69010519548952 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0200269 0.005356384130469786
0.3795702513592767 InChI=1S/C28H26O9/c1-33-22-11-16(12-23(34-2)28(22)36-4)19(13-24(31)35-3)25-21(30)10-9-18-26(32)20(14-37-27(18)25)15-5-7-17(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3 1056.0;1060.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;2548.0;1672.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[c]([c]c(c([c]O[C])O[C])O[C])[C][C]C(=O)O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-[c][c])=O;279.0911:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]([C]C(=O)O[C])[c][c][O];283.0704:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])c([c])[c])c1[O])=O;284.0688:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])c([c])[c])c1[O])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c]c(c(c([c]2)O[C])O[C])O[C])c1[O];288.1281:[c]1[c][c][c]c([C]([C])c2[c]c(c(c([c]2)O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c(c([c]2)O[C])O[C])O[C])[c][O])[c][O];453.1067:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c(c([c]2)O[C])O[C])O[C])[c][O])[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])[O])c2=O 506.15768241199993 CNP0402678 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA KUIYBDKAPLJVQY 121.69010519548952 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0402678 0.005356202260223362
0.3288094064306698 InChI=1S/C28H26O9/c1-15-19-14-18(36-27(29)17-12-23(33-4)26(35-6)24(13-17)34-5)8-10-20(19)37-28(30)25(15)16-7-9-21(31-2)22(11-16)32-3/h7-14H,1-6H3 1168.0;808.0;1068.0;908.0;1532.0;460.0;1256.0;960.0;960.0;348.0;460.0;1772.0;2548.0;1784.0;1268.0;1168.0;1080.0;1420.0;1320.0;1268.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c]c([c]c([c][C])[c]1)[O];147.0806:[c]1[c]c([c]c([c]1)O[C])-[c][c][C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])-[c];150.0624:[c]1[c]c([c]c(c1O[C])O[C])-[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];225.0237:[c]1[c]c([c]c2c([C])c(-[c][c])c(=O)oc12)O[C]=O;242.1063:[c]1[c][c][c]c2c([C])c(-c([c])[c][c]O[C])c(=O)oc12;268.0246:[c]1[c]c([c][c]c1o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;269.0328:[c]1[c]c([c][c]c1o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;279.0911:[c]1[c]c([c]c(c1O[C])O[C])-c(c([C])c2[c][c][c][c][c]2)c=O;283.0704:[c]1[c]c([c]c(c1O[C])O[C])-[c]c(=O)oc2[c][c]c([c][c]2)[O];284.0688:[c]1[c]c([c]c(c1O[C])O[C])-[c]c(=O)oc2[c][c]c([c][c]2)[O];285.0482:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[c]1[c]c([c]c(c1O[C])O[C])-[c]c([C])c2[c]c([c][c]c2o)[O];287.0426:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[c]1[c]c([c]c(c1O[C])O[C])-c2c([C])c3[c][c][c][c]c3oc2=O;453.1067:[c]([c][c]OC(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O)[c]oc([c]-c([c])[c]c(c([c])O[C])O[C])=O 506.15768241199993 CNP0384149 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;453.1067:[C24H22O9-H]+ UHFFFAOYSA YWBXZUALNKEKHI 105.41619401026531 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;453.1067_147.4 20 52 671 671_CNP0384149 0.005141730517107319
0.2999375983426817 InChI=1S/C28H26O9/c1-31-19-8-5-15(11-22(19)33-3)18-14-35-27-17(25(18)30)7-10-21-28(27)37-24(13-29)26(36-21)16-6-9-20(32-2)23(12-16)34-4/h5-12,14,24,26,29H,13H2,1-4H3 1268.0;808.0;1932.0;908.0;1268.0;808.0;708.0;708.0;1180.0;2044.0;2044.0;920.0;1672.0;820.0;2144.0;1772.0;1672.0;2196.0;1168.0;1068.0;2044.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c]c([c]c([c]1)O[C])[C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])[C];150.0624:[c]1[c]c([c]c(c1O[C])O[C])[C];167.067:[c]1[c]c([c]c(c1O[C])O[C])[C][O];210.0423:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])[O])[O];225.0237:[c][c]c([c])-c1[c]oc2c([c][c]c(c2[O])[O])c1=O;242.1063:[c]1[c]c([c]c(c1O[C])O[C])-c([c])c(c([c][c])[c])=O;243.0335:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-[c])=O;267.0384:[c][c]c([c][c]O[C])-c1[c]oc2c([c][c]c(c2[O])[O])c1=O;268.0246:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-c([c])[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-c([c])[c])=O;279.0911:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C][O])Oc([c]O2)[c]o;283.0704:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C][O])Oc3c([c][c][c]c3o)O2;284.0688:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C][O])Oc3c([c][c][c]c3o)O2;285.0482:[c]1[c]c2c(c([c]oc2c(c1[O])[O])-[c][c]c([c]O[C])O[C])=O;285.1169:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])Oc3c([c][c][c][c]3)O2;287.0426:[c]1[c]c2c(c([c]oc2c(c1[O])O[C][C][O])-[c][c][c]O[C])=O;454.1088:[c]1[c]c([c]c([c]1)O[C])-c2[c]oc3c([c][c]c4c3O[C]([C])[C](c5[c][c]c(c([c]5)O[C])O[C])O4)c2=O;455.1073:[c]1[c]c([c]c([c]1)O[C])-c2[c]oc3c([c][c]c4c3O[C]([C])[C](c5[c][c]c(c([c]5)O[C])O[C])O4)c2=O 506.15768241199993 CNP0334501 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;225.0237:[C13H6O4-H]+;242.1063:[C15H12O3+H]+H+;243.0335:[C13H8O5-H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C14H14O6]+H+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H10O6-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H11O6]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA MYABUOJSNVLJLD 96.15990126648624 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0334501 0.005024711860000182
0.2905660646404636 InChI=1S/C27H26N2O8/c1-14-19-6-8-23(35-15(2)30)26(36-16(3)31)25(19)37-27(33)20(14)12-24(32)28-10-9-17-13-29-22-7-5-18(34-4)11-21(17)22/h5-8,11,13,29H,9-10,12H2,1-4H3,(H,28,32) 1156.0;1225.0;865.0;1244.0;1773.0;1573.0;1530.0;1256.0;448.0;1572.0;1256.0;1631.0;448.0;1729.0;1156.0;808.0;1060.0;920.0;820.0;1772.0;1268.0 2 107.0492:[c]1[c]c([c][c][c]1)O[C];108.0524:[c]([C])[c][C]C(=N[C])[O];121.0648:[c]1[c]c([c]c([c])[c]1)O[C];147.0806:[c]1[c]c([c]c([c][C][C])[c]1)O[C];148.0826:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0599:[C]([C]c1[c]n[c][c]1)N=C([C])[O];150.0624:[C]([C])N=C([C]c([c][C])c=O)[O];161.0962:[c]1[c]c([c]c(c([C][C])[c])[c]1)O[C];162.1002:[c]1[c]c([c]c2c([C])[c]nc12)O[C];164.1145:[C][C]c1[c]nc([c])c1[c][c]O[C];167.067:[C]([C])N=C([C]c([c][C])c(=O)o)[O];210.0423:[c]1[c][c]c(c(c1OC([C])=O)OC([C])=O)o;242.1063:[c]1[c]c([c]c2c([C][C]N=C([C][c])[O])[c]nc12)O[C];279.0911:c1([C])[c]c(c(c([c])OC([C])=O)OC([C])=O)oc(c1[C])=O;283.1508:[c]1[c]c([c]c2c([C][C]N=[C][C]c([c][C])c=O)[c]nc12)O[C];285.1169:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c=O)[O])[c]nc12)O[C];287.0426:[c]1[c]c2c([C])c([C]C(=[N])[O])c(=O)oc2c(c1[O])OC([C])=O;291.0394:[c]1[c][c]c(c(c1OC([C])=O)OC([C])=O)oc([c][C][C][O])=O;297.1006:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c(=O)o)[O])[c]nc12)O[C];454.1088:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4[c][c]c(c(c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12;455.1073:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4[c][c]c(c(c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12 506.168915792 CNP0141620 C27H26N2O8 107.0492:[C7H6O]+H+;108.0524:[C6H8NO-2H]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H9N2O]+;150.0624:[C8H10NO2-2H]+;161.0962:[C11H11O+H]+H+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H11NO+2H]+H+;167.067:[C8H10NO3-H]+;210.0423:[C10H8O5+H]+H+;242.1063:[C14H15N2O2-H]+;279.0911:[C14H12O6+2H]+H+;283.1508:[C17H16N2O2+2H]+H+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C14H11NO6-2H]+;291.0394:[C14H11O7]+;297.1006:[C16H15N2O4-2H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA FVQRKANOYSQKLF 93.15539045990424 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;164.1145_89.9;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.1508_10.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0141620 0.004984741098773933
0.2905660646404636 InChI=1S/C27H26N2O8/c1-14-20(12-25(32)28-8-7-17-13-29-22-6-5-18(34-4)9-21(17)22)27(33)37-24-11-19(35-15(2)30)10-23(26(14)24)36-16(3)31/h5-6,9-11,13,29H,7-8,12H2,1-4H3,(H,28,32) 1156.0;1225.0;865.0;1244.0;1773.0;1573.0;1530.0;1256.0;448.0;1572.0;1256.0;1631.0;448.0;1729.0;1156.0;808.0;1060.0;920.0;820.0;1772.0;1268.0 2 107.0492:[c]1[c]c([c][c][c]1)O[C];108.0524:[c]([C])[c][C]C(=N[C])[O];121.0648:[c]1[c]c([c]c([c])[c]1)O[C];147.0806:[c]1[c]c([c]c([c][C][C])[c]1)O[C];148.0826:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0599:[C]([C]c1[c]n[c][c]1)N=C([C])[O];150.0624:[C]([C])N=C([C]c([c][C])c=O)[O];161.0962:[c]1[c]c([c]c(c([C][C])[c])[c]1)O[C];162.1002:[c]1[c]c([c]c2c([C])[c]nc12)O[C];164.1145:[C][C]c1[c]nc([c])c1[c][c]O[C];167.067:[C]([C])N=C([C]c([c][C])c(=O)o)[O];210.0423:C([C])(=O)Oc1[c]c([c]c([c]1)o)OC([C])=O;242.1063:[c]1[c]c([c]c2c([C][C]N=C([C][c])[O])[c]nc12)O[C];279.0911:c1([C])c([C])c(=O)oc([c][c]OC([C])=O)c1[c]OC([C])=O;283.1508:[c]1[c]c([c]c2c([C][C]N=[C][C]c([c][C])c=O)[c]nc12)O[C];285.1169:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c=O)[O])[c]nc12)O[C];287.0426:c1([C])c([C]C(=[N])[O])c(=O)oc2[c]c([c]c(c12)OC([C])=O)[O];291.0394:C([C])(=O)Oc1[c]c([c]c([c]1)oc([c][C][C][O])=O)OC([C])=O;297.1006:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c(=O)o)[O])[c]nc12)O[C];454.1088:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4c([c]c([c]c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12;455.1073:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4c([c]c([c]c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12 506.168915792 CNP0392991 C27H26N2O8 107.0492:[C7H6O]+H+;108.0524:[C6H8NO-2H]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H9N2O]+;150.0624:[C8H10NO2-2H]+;161.0962:[C11H11O+H]+H+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H11NO+2H]+H+;167.067:[C8H10NO3-H]+;210.0423:[C10H8O5+H]+H+;242.1063:[C14H15N2O2-H]+;279.0911:[C14H12O6+2H]+H+;283.1508:[C17H16N2O2+2H]+H+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C14H11NO6-2H]+;291.0394:[C14H11O7]+;297.1006:[C16H15N2O4-2H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA DJQHQJOIVTTZHI 93.15539045990424 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;164.1145_89.9;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.1508_10.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0392991 0.004987463590451657
0.276504809250267 InChI=1S/C21H30O14/c22-6-12(25)16(28)17(29)13(26)7-34-21-20(32)19(31)18(30)14(35-21)8-33-15(27)4-2-9-1-3-10(23)11(24)5-9/h1-5,12-14,16-26,28-32H,6-8H2 708.0;1172.0;1268.0;1268.0;708.0;720.0;920.0;448.0;1772.0;1932.0;808.0;908.0;808.0;2132.0;1168.0;708.0;1684.0 2 107.0492:[c]1[c]c([C])[c]c([c]1)[O];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]([C])([C]([C]([C]([C])[O])[O])[O])[O];149.0599:[c]1[c]c([C]=[C][C]=O)[c]c([c]1)[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[c][c]c([C]=[C]C(=O)O[C])[c][c][O];210.0423:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][C][O];242.1063:[C]([C][O])([C]([C]([C]([C]O[C]([C][O])[O])[O])[O])[O])[O];267.0384:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][C]([C]([C][O])[O])[O];279.0911:[c]1[c]c([C]=[C]C(=O)O[C][C][C]([C]([C][O])[O])[O])[c]c([c]1)[O];283.0704:[c]1[c]c([C]=[C]C(=O)O[C][C]([C]([C][O])[O])[O])[c]c(c1[O])[O];285.0482:[C](=[C][c][c][c][O])C(=O)O[C][C]1[C]([C]([C]([C]([O])O1)[O])[O])[O];285.1169:[C]([C][O])([C]([C]([C]([C]O[C][C]([C]([C][O])[O])[O])[O])[O])[O])[O];291.0394:[c]1[c]c([C]=[C]C(=O)O[C][C]([C]([C]([C][O])[O])[O])[O])[c]c([c]1)[O];297.1006:[c]1[c]c([C]=[C]C(=O)O[C][C][C]([C]([C][O])[O])[O])[c]c(c1[O])[O];454.1088:[c]1[c]c([C]=[C]C(=O)O[C][C]2[C]([C]([C]([C](O[C][C]([C]([C]([C][O])[O])[O])[O])O2)[O])[O])[O])[c]c([c]1)[O];455.1073:[c]1[c]c([C]=[C]C(=O)O[C][C]2[C]([C]([C]([C](O[C][C]([C]([C]([C][O])[O])[O])[O])O2)[O])[O])[O])[c]c([c]1)[O] 506.1635556399999 CNP0225352 C21H30O14 107.0492:[C7H4O+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H12O4]+;149.0599:[C9H6O2+2H]+H+;150.0624:[C5H11O5-H]+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C8H16O8+H]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C13H14O7]+H+;285.0482:[C12H14O8-H]+;285.1169:[C10H20O9]+H+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA NKNIPRJKUBSJDO 88.647356330554 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;285.1169_11.7;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 17 52 671 671_CNP0225352 0.004938793295835829
0.2481216765163731 InChI=1S/C21H30O14/c1-7-10(24)2-8-9(17(28)29)4-31-18(12(7)8)35-19-15(14(26)13(25)11(3-22)33-19)34-20-16(27)21(30,5-23)6-32-20/h4,8,10-16,18-20,22-27,30H,1-3,5-6H2,(H,28,29) 1268.0;1068.0;1168.0;1056.0;1044.0;820.0;808.0;360.0;708.0;460.0;908.0;808.0;1268.0;796.0;1256.0 2 107.0492:C1(=[C])[C]([C][C][C]1[C])[O];108.0524:C1(=[C])[C]([C][C][C]1[C])[O];121.0648:C1(=[C])[C]([C][C]([C]=[C])[C]1)[O];148.0826:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];149.0599:C1(=[C])[C]([C][C]2[C]=[C]O[C][C]12)[O];150.0624:[C]1([C](C([C][O])([C]O1)[O])[O])[O];167.067:C1(=[C])[C]([C][C](C(=[C])C(=O)[O])[C]1)[O];210.0423:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)[O])C(=O)[O])[O];267.0384:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]([C][O])[O])C(=O)[O])[O];283.0704:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]O[C][C][O])C(=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])C(=O)[O];288.1281:C1(=[C])[C]([C][C][C]1[C]([O])O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:C1(=[C])[C]([C][C]2[C]=[C]O[C]([C]12)O[C]O[C]([C][O])[C]([C][O])[O])[O];454.1088:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]3[C]([C]([C]([C]O3)[O])[O])O[C]4[C](C([C])([C]O4)[O])[O])C(=O)[O])[O];455.1073:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]3[C]([C]([C]([C]O3)[O])[O])O[C]4[C](C([C])([C]O4)[O])[O])C(=O)[O])[O] 506.1635556399999 CNP0153176 C21H30O14 107.0492:[C7H9O-2H]+;108.0524:[C7H9O-H]+;121.0648:[C8H9O]+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C5H9O5]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;267.0384:[C12H13O7-2H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H19O7]+H+;297.1006:[C14H17O7]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA SHFGOBSKKPEXJN 79.5477327541642 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0153176 0.00475959758155028
0.2381293786924066 InChI=1S/C21H30O14/c1-7-17(34-21-15(26)13(24)12(23)11(6-22)33-21)14(25)16(27)20(32-7)35-18-9(30-2)4-8(19(28)29)5-10(18)31-3/h4-5,7,11-17,20-27H,6H2,1-3H3,(H,28,29) 1684.0;1268.0;720.0;820.0;708.0;1268.0;920.0;708.0;908.0;808.0;1068.0;1268.0;796.0;1628.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];162.1002:[C]1([C])[C]([C]([C]([C]O1)[O])[O])O[C];167.067:c1([c]c([c]c([c]1)O[C])O[C])[C]=O;210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];267.0384:c1([c]c(c(c([c]1)O[C])O[C]([C]([C])[O])[O])O[C])C(=O)[O];269.0328:c1([c]c(c(c([c]1)O[C])O[C]([C]([C][O])[O])[O])[O])C(=O)[O];283.0704:[C]([C])O[C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])O[C];283.1508:[C]([C])([C]([C]([C][O])[O])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];285.0482:c1([c]c(c(c([c]1)O[C])O[C]([C]([C][O])[O])[O])O[C])C(=O)[O];288.1281:[C]1([C])[C]([C]([C]([C](O1)Oc(c([c])O[C])c([c])O[C])[O])[O])[O];297.1006:[C]1([C])[C][C]([C]([C](O1)Oc2[c][c]c([c]c2O[C])C(=O)[O])[O])[O];454.1088:[C]1([C])[C]([C]([C]([C](O1)Oc2c([c]c([c]c2O[C])C(=O)[O])O[C])[O])[O])O[C]3[C]([C]([C][C]O3)[O])[O];455.1073:[C]1([C])[C]([C]([C]([C](O1)Oc2c([c]c([c]c2O[C])C(=O)[O])O[C])[O])[O])O[C]3[C]([C]([C][C]O3)[O])[O] 506.1635556399998 CNP0309676 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;162.1002:[C7H11O4+2H]+H+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H10O5]+;267.0384:[C12H11O7]+;269.0328:[C11H11O8-2H]+;283.0704:[C13H16O7-H]+;283.1508:[C11H20O8+2H]+H+;285.0482:[C12H14O8-H]+;288.1281:[C13H18O7+H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AKRYWZBMERTMMD 76.34420516213434 108.0524_45.0;148.0826_11.0;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;267.0384_14.0;269.0328_14.7;283.0704_25.0;283.1508_10.7;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0309676 0.004765257176888554
0.2372954852277346 InChI=1S/C21H30O14/c1-7-13-9(4-12(23)33-8(2)21(3,30)20(29)32-7)10(17(27)28)6-31-18(13)35-19-16(26)15(25)14(24)11(5-22)34-19/h6-9,11,13-16,18-19,22,24-26,30H,4-5H2,1-3H3,(H,27,28) 1268.0;1156.0;1268.0;808.0;820.0;708.0;808.0;1068.0;1156.0;1068.0;908.0;808.0;1268.0;1168.0;1056.0;1156.0 2 57.0705:[C]([C])[C][C];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];162.1002:[C]([C])OC(C([C])([C]([C])[O])[O])=O;167.067:[C]([C])[C]1[C]([C])C(=[C]O[C]1)C(=O)[O];210.0423:[C]([C])([C]1[C]([C])C(=[C]O[C]1)C(=O)[O])O[C]=O;242.1063:[C]1([C])[C]([C][C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])[C];269.0328:[C]([C])([C]1[C]([C]C(=O)[O])C(=[C]O[C]1[O])C(=O)[O])O[C]=O;279.0911:[C]1([C])[C][C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C])[C]=O;283.0704:[C]1([C])C([C])(C(=O)O[C][C][C]([C]C(=O)O1)C(=[C])C(=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])C(=O)[O];288.1281:[C]([C])[C]1[C][C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:[C]1([C])[C][C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C])C(=O)[O];454.1088:[C]1([C])[C]2[C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)[O];455.1073:[C]1([C])[C]2[C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)[O] 506.1635556399999 CNP0235535 C21H30O14 57.0705:[C4H6+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;162.1002:[C7H12O4+H]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C12H17O5]+H+;269.0328:[C11H11O8-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H15O7]+;285.0482:[C12H14O8-H]+;288.1281:[C13H18O7+H]+H+;297.1006:[C14H18O7-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA FNFFIQZXXUOMTL 76.07685917526007 57.0705_64.9;108.0524_45.0;148.0826_11.0;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 16 52 671 671_CNP0235535 0.004736300607602109
0.2365145749732556 InChI=1S/C21H30O14/c1-7(23)13-9(24)3-8(31-2)4-10(13)33-21-19(30)17(28)15(26)12(35-21)6-32-20-18(29)16(27)14(25)11(5-22)34-20/h3-4,11-12,14-22,24-30H,5-6H2,1-2H3 1604.0;1784.0;1268.0;720.0;820.0;720.0;708.0;460.0;708.0;908.0;808.0;1168.0;808.0;1056.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:C([C])(c1[c][c]c([c][c]1)O[C])=O;150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:C([C])(c1c([c]c([c][c]1)O[C])[O])=O;210.0423:C([C])(c1c([c]c([c]c1O[C][O])O[C])[O])=O;267.0384:C([C])(c1c([c][c][c]c1O[C]([C]([C]([C][O])[O])[O])[O])[O])=O;283.0704:C([C])(c1c([c]c([c]c1O[C][C]([C]([C][O])[O])[O])O[C])[O])=O;285.0482:c1([c]c(c([C]=O)c([c]1)O[C]([C]([C]([C][O])[O])[O])[O])[O])O[C];285.1169:[C]([C][O])O[C]([C]([C][O])[O])O[C][C]([C]([C]([C][O])[O])[O])[O];288.1281:C([C])([c]c([c][c]O[C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])=O;297.1006:C([C])(c1c([c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=O;454.1088:C([C])(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])O[C])=O;455.1073:C([C])(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])O[C])=O 506.1635556399998 CNP0288621 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H10O5]+;267.0384:[C12H12O7-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H13O8]+;285.1169:[C10H18O9+2H]+H+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA YCEAKPBEZWCNSI 75.82649958918743 108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;285.0482_30.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0288621 0.004749958335416522
0.2356885169209537 InChI=1S/C21H30O14/c1-8-21(2,29)20(28)32-7-11-9(4-13(23)33-8)10(17(27)30-3)6-31-18(11)35-19-16(26)15(25)14(24)12(5-22)34-19/h6,8-9,11-12,14-16,18-19,22,24-26,29H,4-5,7H2,1-3H3 1268.0;1056.0;1268.0;720.0;808.0;708.0;1068.0;1156.0;1256.0;908.0;808.0;1268.0;1168.0;808.0;1144.0 2 57.0705:[C]([C])[C][C];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]([C])(C([C])(C(=O)O[C])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[C]1([C])C(=[C]O[C][C]1[C])C(=O)O[C];210.0423:[C]1([C])C(=[C]O[C][C]1[C]O[C]=O)C(=O)O[C];242.1063:[C]1([C])C([C])(C(=O)O[C][C][C]([C]C(=O)O1)[C]=[C])[O];269.0328:[C]1([C]C(=O)[O])C(=[C]O[C]([C]1[C]O[C]=O)[O])C(=O)O[C];279.0911:[C]1([C])[C]([C])C(=O)O[C][C][C]([C]C(=O)O1)C(=[C])C(=O)O[C];283.0704:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)[C]=[C]O[C]2[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C(=O)O[C];288.1281:[C]1([C])[C]=[C]O[C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2)[C]=O)[O];454.1088:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O];455.1073:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O] 506.1635556399999 CNP0356553 C21H30O14 57.0705:[C4H6+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C12H15O5+2H]+H+;269.0328:[C11H11O8-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H14O8-H]+;288.1281:[C13H19O7]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA NDPFCAJCPPZJJR 75.56166563309573 57.0705_64.9;108.0524_45.0;148.0826_11.0;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0356553 0.004730176318546329
0.215048953900086 InChI=1S/C21H30O14/c1-7(23)32-16-11-9(18(28)30-4)6-31-19(12(11)21(3,29)17(16)33-8(2)24)35-20-15(27)14(26)13(25)10(5-22)34-20/h6,10-17,19-20,22,25-27,29H,5H2,1-4H3 1256.0;908.0;1868.0;1268.0;808.0;720.0;820.0;708.0;1168.0;808.0;1156.0;1156.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];210.0423:C([C])(=O)O[C][C]1C(=[C]O[C][C]1)C(=O)O[C];242.1063:C([C])(=O)O[C]1[C]([C]=[C])[C]C([C])([C]1OC([C])=O)[O];279.0911:C([C])(=O)O[C]1[C](C(=[C])C(=O)O[C])[C][C]([C])[C]1OC([C])=O;283.0704:C([C])(=O)O[C]1[C]2[C]=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]=O;288.1281:C([C])(=O)O[C]1[C][C]([C](O[C])O[C])C([C])([C]1OC([C])=O)[O];297.1006:C([C])(=O)O[C]1[C]2C(=[C]O[C][C]2C([C])([C]1OC([C])=O)[O])[C]=O;454.1088:C([C])(=O)O[C]1[C]2C(=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C];455.1073:C([C])(=O)O[C]1[C]2C(=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C] 506.1635556399999 CNP0292870 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;210.0423:[C10H11O5-H]+;242.1063:[C12H15O5+2H]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H14O8-H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA HEGRCZUAZWXOCJ 68.94462811183598 108.0524_45.0;148.0826_11.0;150.0624_13.2;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 12 52 671 671_CNP0292870 0.004653288915927742
0.1882252792002415 InChI=1S/C21H30O14/c1-29-10-4-9(18(27)31-3)5-11(30-2)15(10)34-19-16(14(25)13(24)12(6-22)33-19)35-20-17(26)21(28,7-23)8-32-20/h4-5,12-14,16-17,19-20,22-26,28H,6-8H2,1-3H3 908.0;1244.0;808.0;808.0;820.0;360.0;1256.0;796.0;920.0;460.0 2 148.0826:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];150.0624:[C]1([C](C([C][O])([C]O1)[O])[O])[O];167.067:c1([c][c][c]c([c]1)O[C])C(=O)O[C];210.0423:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)O[C];267.0384:c1([c]c(c(c([c]1)O[C])O[C]O[C][C][O])[O])C(=O)O[C];283.0704:c1([c]c(c(c([c]1)O[C])O[C]O[C][C][O])O[C])C(=O)O[C];288.1281:[c]1[c]c(c(c([c]1)O[C])O[C]O[C]([C][O])[C]([C][O])[O])O[C];297.1006:[c]1[c]c(c(c([c]1)O[C])O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])O[C];454.1088:c1([c]c(c(c([c]1)O[C])O[C]2[C]([C]([C]([C]O2)[O])[O])O[C]3[C](C([C])([C]O3)[O])[O])O[C])C(=O)O[C];455.1073:c1([c]c(c(c([c]1)O[C])O[C]2[C]([C]([C]([C]O2)[O])[O])O[C]3[C](C([C])([C]O3)[O])[O])O[C])C(=O)O[C] 506.1635556399999 CNP0287446 C21H30O14 148.0826:[C6H10O4+H]+H+;150.0624:[C5H9O5]+H+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H11O5-H]+;267.0384:[C12H13O7-2H]+;283.0704:[C13H16O7-H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H18O7-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA VJJIKWUIJVQWMQ 60.34496629886633 148.0826_11.0;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 10 52 671 671_CNP0287446 0.00456771257709925
0.1797354470048298 InChI=1S/C21H30O14/c1-8(23)32-12-5-21(29)10(17(28)30-4)7-31-19(16(21)20(12,3)35-9(2)24)34-18-15(27)14(26)13(25)11(6-22)33-18/h7,11-16,18-19,22,25-27,29H,5-6H2,1-4H3 1256.0;908.0;1268.0;808.0;720.0;820.0;708.0;1168.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];242.1063:C([C])(=O)O[C]1[C]C([C]=[C])([C]C1([C])OC([C])=O)[O];279.0911:C([C])(=O)O[C]1[C][C](C(=[C])C(=O)O[C])[C]C1([C])OC([C])=O;283.0704:C([C])(=O)O[C]1[C]C2([C]=[C]O[C]([C]2C1([C])OC([C])=O)[O])[O];297.1006:C([C])(=O)O[C]1[C]C2(C(=[C]O[C][C]2C1([C])OC([C])=O)[C]=O)[O];454.1088:C([C])(=O)O[C]1[C]C2(C(=[C]O[C]([C]2C1([C])OC([C])=O)O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O];455.1073:C([C])(=O)O[C]1[C]C2(C(=[C]O[C]([C]2C1([C])OC([C])=O)O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O] 506.1635556399999 CNP0177893 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;242.1063:[C12H15O5+2H]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AFYFEYBXHGGKIV 57.62312872268125 108.0524_45.0;148.0826_11.0;150.0624_13.2;242.1063_17.5;279.0911_17.7;283.0704_25.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 9 52 671 671_CNP0177893 0.004511145977633585
0.0531300080198083 InChI=1S/C22H28Cl2N8O2/c23-15-5-9-17(10-6-15)29-21(33)31-19(25)27-13-3-1-2-4-14-28-20(26)32-22(34)30-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H4,25,27,29,31,33)(H4,26,28,30,32,34) 653.0;1572.0;1837.0;1529.0;1529.0;405.0;710.0 2 57.0705:[C]([C])[C][C];108.0524:[c]([c])c([c][c])[N][C][O];149.0599:[c]([c])c([c][c])[N]C(=N[C]=[N])[O];150.0624:[c]([c])c([c][c])[N]C(=N[C]=[N])[O];210.0423:[c]1[c]c([c][c]c1[N]C(=NC(=[N])[N])[O])Cl;242.1063:[C]([C])[C][C][N]C(=[N])N=C([N][c][c][c][c]Cl)[O];283.1508:[C]([C][C][C][N]C(=[N])N=C([N])[O])[C][C][N]C(=[N])N=C([N])[O] 506.171227496 CNP0239418 C22H28Cl2N8O2 57.0705:[C4H8]+H+;108.0524:[C6H6NO]+;149.0599:[C7H7N3O]+;150.0624:[C7H7N3O]+H+;210.0423:[C8H8ClN4O-H]+;242.1063:[C10H14ClN4O]+H+;283.1508:[C10H20N8O2-H]+ UHFFFAOYSA BAYQPBKSOMKZEG 17.033464139548578 57.0705_64.9;108.0524_45.0;149.0599_92.4;150.0624_13.2;210.0423_11.0;242.1063_17.5;283.1508_10.7 7 52 671 671_CNP0239418 0.0039110998251499765
0.0371513217641959 InChI=1S/C21H30O14/c1-9(22)28-7-14-17(31-11(3)24)19(33-13(5)26)21(34-14)35-15-8-29-20(27-6)18(32-12(4)25)16(15)30-10(2)23/h14-21H,7-8H2,1-6H3 1528.0;796.0;1256.0;1244.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C];285.0482:C([C])(=O)O[C][C]O[C]1[C]([C]([C]O1)OC([C])=O)OC([C])=O;288.1281:C([C])(=O)O[C][C][C]([C]([C]O[C][C])OC([C])=O)OC([C])=O 506.1635556399999 CNP0257306 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA ADFKSPYCRDVQMC 11.910702267752937 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0257306 0.003978046870054129
0.0370631115604954 InChI=1S/C21H30O14/c1-9(22)30-14-7-29-21(19(34-13(5)26)16(14)31-10(2)23)35-15-8-28-20(27-6)18(33-12(4)25)17(15)32-11(3)24/h14-21H,7-8H2,1-6H3 1528.0;796.0;1256.0;1256.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C];285.0482:C([C])(=O)O[C]1[C]([C]O[C]([C]1OC([C])=O)O[C][C])O[C]=O;288.1281:C([C])(=O)O[C]([C])[C]([C]([C]O[C][C])OC([C])=O)OC([C])=O 506.1635556399999 CNP0117207 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA UFXGTTMJHOCPOR 11.882422103727466 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0117207 0.003982644642803493
0.0361686331740044 InChI=1S/C21H30O14/c1-10(22)28-7-16(31-12(3)24)8-30-21-20(34-15(6)27)19(33-14(5)26)18(32-13(4)25)17(35-21)9-29-11(2)23/h16-21H,7-9H2,1-6H3 1551.0;1244.0;1303.0;1256.0 2 148.0826:C([C])(=O)O[C][C]O[C]O[C];162.1002:[C]([C])O[C][C]([C][O])OC([C])=O;285.0482:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C]OC([C])=O)OC([C])=O;288.1281:[C]([C])O[C][C][C]([C]([C]OC([C])=O)OC([C])=O)OC([C])=O 506.1635556399999 CNP0173887 C21H30O14 148.0826:[C6H9O4+2H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA FWIUOWWMLLPLFJ 11.595652609655188 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0173887 0.004036937785291473
0.036139585752326 InChI=1S/C21H30O14/c1-10(22)28-7-16(8-29-11(2)23)34-21-20(33-15(6)27)19(32-14(5)26)18(31-13(4)25)17(35-21)9-30-12(3)24/h16-21H,7-9H2,1-6H3 1551.0;1268.0;1303.0;1256.0 2 148.0826:C([C])(=O)O[C][C]([C])O[C][O];162.1002:[C]([C])O[C][C]([C]OC([C])=O)[O];285.0482:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C]OC([C])=O)OC([C])=O;288.1281:[C]([C])O[C][C][C]([C]([C]OC([C])=O)OC([C])=O)OC([C])=O 506.1635556399999 CNP0244721 C21H30O14 148.0826:[C6H9O4+2H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA UKYVGQJPUFNXKS 11.58634001524865 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0244721 0.004036819617130053
0.0080677786587471 InChI=1S/C21H30O14/c1-9(22)30-14-7-28-20(27-6)18(16(14)32-11(3)24)35-21-19(34-13(5)26)17(33-12(4)25)15(8-29-21)31-10(2)23/h14-21H,7-8H2,1-6H3 796.0;1256.0 2 148.0826:C([C])(=O)O[C][C]O[C]O[C];162.1002:C([C])(=O)O[C][C][C](O[C])O[C] 506.1635556399999 CNP0127758 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+ UHFFFAOYSA CFRWRRILVLYFDK 2.5865273428596183 148.0826_11.0;162.1002_12.2 2 52 671 671_CNP0127758 0.003865242742400176
0.0080677786587471 InChI=1S/C21H30O14/c1-9(22)30-14-8-29-21(19(34-13(5)26)16(14)32-11(3)24)35-17-15(31-10(2)23)7-28-20(27-6)18(17)33-12(4)25/h14-21H,7-8H2,1-6H3 796.0;1256.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C] 506.1635556399999 CNP0168954 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+ UHFFFAOYSA FUOADVQNVMOQSE 2.5865273428596183 148.0826_11.0;162.1002_12.2 2 52 671 671_CNP0168954 0.003865242742400176
0.0 InChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3 2 506.1635556399999 CNP0146943 C21H30O14 UHFFFAOYSA UZIIHSGPIUZAET 0.0 0 52 671 671_CNP0146943 0.0037993811247312935
1.0 InChI=1S/C12H9ClO2/c1-15-12(14)10-7-11(13)9-6-4-2-3-5-8(9)10/h2-7H,1H3 1684.0;1203.0;1784.0;1303.0;1784.0;1967.0;1224.0;2167.0;1324.0;460.0;1584.0;360.0;1584.0;1324.0;1772.0;2284.0;460.0;1672.0;1584.0;1584.0;1672.0;1572.0;1772.0;1562.0;1684.0;1324.0;1224.0;1684.0;1784.0;1784.0;1584.0;1967.0;348.0;1584.0 2 98.9593:[c]([c][c]Cl)[C]=O;99.9608:[c]([c][c]Cl)[C]=O;106.9633:c1([c])-[c]c([c][c]1)Cl;116.9697:[c]([c][c]Cl)C(=O)[O];116.9854:[c]([c][c]Cl)C(=O)[O];120.9797:[c]([c])c1-[c]c([c][c]1)Cl;125.0107:[c]([c][c][c][c][c]Cl)[c];132.979:[c]([c])c1-c([c])c([c][c]1)Cl;133.0171:c1([c])-[c][c][c]c1C(=O)O[C];134.9599:c1([c])-[c]c([c]c1[C]=O)Cl;134.9965:[c]1[c][c][c]c(-[c][c]1)[c]Cl;137.0119:[c]1[c][c][c]c(-[c][c]1)[c]Cl;138.954:[c]1-[c]c([c]c1Cl)C(=O)[O];138.9912:c1([c])-[c]c([c]c1[C]=O)Cl;143.0014:[c]1-[c]c([c]c1Cl)C(=O)[O];152.9737:c1([c])-[c]c([c]c1C(=O)[O])Cl;153.0063:c1([c])-[c]c([c]c1[C]O[C])Cl;161.0126:[c]1[c][c][c]c2-c([c]1)[c][c]c2Cl;162.9884:[c]([c])c1-c([c])c([c]c1[C]=O)Cl;164.9857:[c]([c])c1-[c]c([c]c1C(=O)[O])Cl;170.9988:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C];172.9849:[c]([c])c1-c([c][c])c([c]c1[C]=O)Cl;175.027:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C];176.9735:[c]([c])c1-c([c])c([c]c1C(=O)[O])Cl;179.0224:[c]([c])c1-c([c])c([c]c1[C]O[C])Cl;181.0:[c]([c])c1-[c]c([c]c1C(=O)O[C])Cl;181.0366:[c]([c])c1-c([c])c([c]c1[C]O[C])Cl;183.0194:[c]([c])c1-[c]c([c]c1C(=O)O[C])Cl;186.9937:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C]=O;189.0052:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C]=O;193.0027:[c]([c])c1-c([c])c([c]c1C(=O)O[C])Cl;197.0334:[c][c][c][c][c]c([c][c]C(=O)O[C])Cl;207.0173:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)C(=O)[O];210.0434:[c]([c][c][c][c]c([c][c]C(=O)O[C])Cl)[c] 220.029107208 CNP0041971 C12H9ClO2 98.9593:[C4ClO]+;99.9608:[C4ClO]+H+;106.9633:[C6H2Cl-2H]+;116.9697:[C4HClO2]+H+;116.9854:[C4HClO2]+H+;120.9797:[C7H3Cl-H]+;125.0107:[C7H5Cl]+H+;132.979:[C8H4Cl-2H]+;133.0171:[C8H5O2]+;134.9599:[C7HClO-H]+;134.9965:[C8H5Cl-H]+;137.0119:[C8H5Cl]+H+;138.954:[C6HClO2-H]+;138.9912:[C7HClO+2H]+H+;143.0014:[C6HClO2+2H]+H+;152.9737:[C7H2ClO2]+;153.0063:[C8H5ClO]+H+;161.0126:[C10H6Cl]+;162.9884:[C9H3ClO]+H+;164.9857:[C8H3ClO2-H]+;170.9988:[C11H5Cl-H]+;172.9849:[C10H4ClO-2H]+;175.027:[C11H5Cl+2H]+H+;176.9735:[C9H4ClO2-2H]+;179.0224:[C10H7ClO]+H+;181.0:[C9H6ClO2]+;181.0366:[C10H7ClO+2H]+H+;183.0194:[C9H6ClO2+H]+H+;186.9937:[C11H5ClO-H]+;189.0052:[C11H5ClO]+H+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H6ClO2+H]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA HEUOHXSHPVULTJ 844.2129863151357 98.9593_682.2;99.9608_243.7;106.9633_52.4;116.9697_304.6;116.9854_207.1;120.9797_231.5;125.0107_87.7;132.979_52.4;133.0171_73.1;134.9599_70.7;134.9965_438.6;137.0119_52.4;138.954_54.8;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;161.0126_62.1;162.9884_158.4;164.9857_64.6;170.9988_82.8;172.9849_194.9;175.027_54.8;176.9735_146.2;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 34 92 2048 2048_CNP0041971 0.9881652460753543
0.9797535272073074 InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3 1044.0;2648.0;1539.0;1539.0;1408.0;1572.0;960.0;1672.0;696.0;1060.0;2184.0;1291.0;1091.0;896.0;1244.0;2284.0;448.0;1672.0;1672.0;696.0;1224.0;1244.0;1539.0;1439.0;1144.0;1234.0;1572.0;696.0;1903.0;1244.0;1408.0 2 63.9974:[c]([c])C([C])=O;79.0217:C([C])(=[C][C])[C]=O;86.9569:[c]([c][C]=O)Cl;88.99:[c]([c][C]=O)Cl;106.9633:[c]1[c][c]c([c][c]1)Cl;116.9854:[C]1=[C]C(c([c])[c]C1=O)=O;125.0107:[c]1[c]c([C])c([c][c]1)Cl;133.0171:C1([C])=[C]C(c([c])[c]C1=O)=O;134.9599:[c]1[c][c]c([c]c1[C]=O)Cl;134.9965:[c]1[c]c([C])c([c]c1[C])Cl;137.0119:[c]1[c]c([C])c([c]c1[C])Cl;138.9912:[c]1[c][c]c([c]c1[C]=O)Cl;143.0014:[c]1[c]c([C])[c]c(c1[C]=O)[C]=O;152.9737:[C]1=[C]C([c]c([c]Cl)C1=O)=O;153.0063:[c]1[c]c([C])c([c]c1[C]=O)Cl;161.0126:[c]1[c]c([C])c(c([c]1)[C][C][C])Cl;162.9576:[c]1[c][c]c(c(c1[C]=O)[C]=O)Cl;162.9884:[c]1[c][c]c(c([c]1)C([C][C])=O)Cl;164.9857:[c]1[c][c]c(c(c1[C]=O)[C]=O)Cl;175.027:[c]1[c]c([C])c(c([c]1)[C]C([C])=[C])Cl;176.9735:[c]1[c][c]c(c(c1C([C])=O)[C]=O)Cl;179.0224:[c]1[c]c([C])c(c([c]1)C([C][C])=O)Cl;181.0:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)Cl;181.0366:[c]1[c]c([C])c(c([c]1)C([C][C])=O)Cl;183.0194:[c]([C])c([c]C(C([C])=[C][C]=O)=O)Cl;186.9937:[c]1[c][c]c(c2c1[C][C]=C([C])C2=O)Cl;189.0052:[c]1[c][c]c(c2c1[C][C]=C([C])C2=O)Cl;193.0027:[c]1[c][c]c(c2c1C([C]=[C]C2=O)=O)Cl;197.0334:c([C])([c])c([c]C(C([C])=[C][C]=O)=O)Cl;207.0173:[c]1[c][c]c(c2c1C([C]=C([C])C2=O)=O)Cl;210.0434:[c][c]c([C])c([c]C(C([C])=[C][C]=O)=O)Cl 220.029107208 CNP0078100 C12H9ClO2 63.9974:[C4H2O-2H]+;79.0217:[C5H4O-H]+;86.9569:[C3ClO]+;88.99:[C3ClO+H]+H+;106.9633:[C6H2Cl-2H]+;116.9854:[C7H2O2-H]+;125.0107:[C7H5Cl]+H+;133.0171:[C8H5O2]+;134.9599:[C7H2ClO-2H]+;134.9965:[C8H5Cl-H]+;137.0119:[C8H5Cl]+H+;138.9912:[C7H2ClO+H]+H+;143.0014:[C9H5O2-2H]+;152.9737:[C7HClO2]+H+;153.0063:[C8H5ClO]+H+;161.0126:[C10H8Cl-2H]+;162.9576:[C8H2ClO2-2H]+;162.9884:[C9H5ClO-H]+;164.9857:[C8H2ClO2]+;175.027:[C11H9Cl-H]+;176.9735:[C9H3ClO2-H]+;179.0224:[C10H8ClO]+;181.0:[C9H5ClO2]+H+;181.0366:[C10H8ClO+H]+H+;183.0194:[C9H7ClO2]+H+;186.9937:[C11H6ClO-2H]+;189.0052:[C11H6ClO]+;193.0027:[C10H3ClO2+2H]+H+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H6ClO2+H]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA YCCXVFNHLXWDSE 827.1206510564685 63.9974_68.2;79.0217_119.4;86.9569_63.4;88.99_90.2;106.9633_52.4;116.9854_207.1;125.0107_87.7;133.0171_73.1;134.9599_70.7;134.9965_438.6;137.0119_52.4;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;161.0126_62.1;162.9576_633.5;162.9884_158.4;164.9857_64.6;175.027_54.8;176.9735_146.2;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 31 92 2048 2048_CNP0078100 1.0
0.7653439202049438 InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H 1662.0;1784.0;1684.0;1224.0;1224.0;2448.0;2648.0;2548.0;1784.0;1772.0;1584.0;1672.0;1324.0;908.0;2648.0;460.0;1224.0;1784.0;1584.0;2548.0;1684.0;2548.0;1584.0;1784.0;1224.0;1224.0;1584.0;2648.0 2 79.0217:[c][c]c([c][c])[O];88.99:[c]([c][c]Cl)[O];98.9593:[c]([c]c([c])Cl)[O];99.9608:[c]([c]c([c])Cl)[O];106.9633:[c]1[c][c][c]c([c]1)Cl;118.9682:[c]1[c][c][c]c(c1-[c])Cl;120.9797:[c]1[c][c][c]c(c1-[c])Cl;125.0107:c([c])([c])-c([c])c([c])Cl;132.979:[c]1[c][c][c]c(c1-[c][c])Cl;133.0171:[c]([c][c]-[c][c][c][c][O])[c][O];134.9965:[c]1[c][c][c]c(c1-[c][c])Cl;137.0119:[c]1[c][c][c]c(c1-[c][c])Cl;138.9912:[c]1[c]c([c]c(c1-[c])Cl)[O];153.0063:[c]1[c]c([c]c(c1-[c][c])Cl)[O];161.0126:[c][c]c([c])-c1[c][c][c][c]c1Cl;162.9884:[c]([c][c]-c([c][c])[c]Cl)c([c])[O];170.9988:[c][c]c([c][c])-c1[c][c][c][c]c1Cl;175.027:[c][c]c([c][c])-c1[c][c][c][c]c1Cl;179.0224:[c][c]c([c])-c1[c][c]c([c]c1Cl)[O];181.0:[c]([c][c]-[c]c([c][c][O])Cl)c([c])[O];181.0366:[c]([c][c]-c([c][c])c([c])Cl)c([c])[O];183.0194:[c]([c][c]-[c]c([c][c][O])Cl)c([c])[O];186.9937:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][c];189.0052:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][c];193.0027:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][O];197.0334:[c]([c][c]-c([c][c][c][O])[c]Cl)c([c])[O];201.009:[c]1[c]c([c][c][c]1)-c2[c][c]c([c]c2Cl)[O];207.0173:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])c([c])[O] 220.029107208 CNP0335673 C12H9ClO2 79.0217:[C5H4O-H]+;88.99:[C3H2ClO]+;98.9593:[C4H2ClO-2H]+;99.9608:[C4H2ClO-H]+;106.9633:[C6H2Cl-2H]+;118.9682:[C7H2Cl-2H]+;120.9797:[C7H2Cl]+;125.0107:[C7H4Cl+H]+H+;132.979:[C8H3Cl-H]+;133.0171:[C8H6O2-H]+;134.9965:[C8H3Cl]+H+;137.0119:[C8H3Cl+2H]+H+;138.9912:[C7H4ClO]+;153.0063:[C8H5ClO]+H+;161.0126:[C10H5Cl]+H+;162.9884:[C9H6ClO-2H]+;170.9988:[C11H6Cl-2H]+;175.027:[C11H6Cl+H]+H+;179.0224:[C10H7ClO]+H+;181.0:[C9H6ClO2]+;181.0366:[C10H7ClO+2H]+H+;183.0194:[C9H6ClO2+H]+H+;186.9937:[C11H6ClO-2H]+;189.0052:[C11H6ClO]+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H7ClO2+2H]+H+;201.009:[C12H7ClO-H]+;207.0173:[C11H8ClO2]+ UHFFFAOYSA SDDOUBZCBHJDLO 646.1132764343486 79.0217_119.4;88.99_90.2;98.9593_682.2;99.9608_243.7;106.9633_52.4;118.9682_182.7;120.9797_231.5;125.0107_87.7;132.979_52.4;133.0171_73.1;134.9965_438.6;137.0119_52.4;138.9912_633.5;153.0063_925.9;161.0126_62.1;162.9884_158.4;170.9988_82.8;175.027_54.8;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;201.009_109.6;207.0173_268.0 28 92 2048 2048_CNP0335673 0.8555313266665479
0.6947227704501776 InChI=1S/C12H9ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,10H,7-8H2 2120.0;2032.0;1246.0;808.0;1684.0;1224.0;1584.0;1324.0;1539.0;1324.0;2284.0;696.0;1672.0;1772.0;1932.0;808.0;2132.0;1932.0;2032.0;796.0;2384.0;1932.0;1244.0;2132.0;2144.0 2 63.9974:c([c])([c])[C]=O;79.0217:C(#C[C])[C]([C])[O];116.9854:C(#[C])[C]1[C][c][c]C(=O)O1;125.0107:C(#C[C]Cl)[C][C][c][c];133.0171:[c]1[c][c]c([C])c([c]1)C(=O)[O];134.9965:C(#C[C]Cl)[C][C]c([c])[c];137.0119:C(#C[C]Cl)[C][C]c([c])[c];138.9912:C(#C[C]Cl)[C]([C][c][c])[O];143.0014:C(#C[C]Cl)[C]([C])O[C]=O;152.9737:C(#C[C]Cl)[C]OC([c][c])=O;153.0063:C(#C[C]Cl)[C]([C]c([c])[c])[O];155.009:[c]1[c][c][c]c([c]1)C(=O)O[C]C#[C];161.0126:C(#C[C]Cl)[C][C]c([c])[c][c][c];162.9884:C(#C[C]Cl)[C][C]c([c])[c][C]=O;164.9857:C(#C[C]Cl)[C]OC(c([c])[c])=O;175.027:[c]1[c][c]c([C][C]C#C[C]Cl)[c][c]1;179.0224:[c]([c][c][c][C][C](C#C[C]Cl)[O])[c];181.0:C(#C[C]Cl)[C]1[C]c([c])[c]C(=O)O1;181.0366:[c]([c][c][c][C][C](C#C[C]Cl)[O])[c];183.0194:C(#C[C]Cl)[C]1[C]c([c])[c]C(=O)O1;189.0052:[c]1[c][c][c]c([c]1)[C]O[C]C#C[C]Cl;193.0027:C(#C[C]Cl)[C]1[C][c]c([c][c])C(=O)O1;197.0334:[c]([c])[c][c]C(=O)O[C](C#C[C]Cl)[C];207.0173:[c]1[c][c][c]c([c]1)C(=O)O[C]C#C[C]Cl;210.0434:[c]([c][c])[c][c]C(=O)O[C](C#C[C]Cl)[C] 220.029107208 CNP0164783 C12H9ClO2 63.9974:[C4HO-H]+;79.0217:[C5H5O-2H]+;116.9854:[C7H3O2-2H]+;125.0107:[C7H5Cl]+H+;133.0171:[C8H6O2-H]+;134.9965:[C8H6Cl-2H]+;137.0119:[C8H6Cl]+;138.9912:[C7H5ClO-H]+;143.0014:[C6H5ClO2-H]+;152.9737:[C7H4ClO2-2H]+;153.0063:[C8H6ClO]+;155.009:[C10H5O2-2H]+;161.0126:[C10H8Cl-2H]+;162.9884:[C9H6ClO-2H]+;164.9857:[C8H4ClO2-2H]+;175.027:[C11H9Cl-H]+;179.0224:[C10H9ClO-H]+;181.0:[C9H6ClO2]+;181.0366:[C10H9ClO]+H+;183.0194:[C9H6ClO2+H]+H+;189.0052:[C11H7ClO-H]+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H7ClO2]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA HIULLKVUQCDVBL 586.4939847028689 63.9974_68.2;79.0217_119.4;116.9854_207.1;125.0107_87.7;133.0171_73.1;134.9965_438.6;137.0119_52.4;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;155.009_62.1;161.0126_62.1;162.9884_158.4;164.9857_64.6;175.027_54.8;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 25 92 2048 2048_CNP0164783 0.8340364535992214
0.656033386491965 InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12) 1225.0;992.0;1786.0;1661.0;883.0;1226.0;1760.0;360.0;1561.0;460.0;1560.0;1560.0;1225.0;348.0;448.0;435.0;1225.0;683.0 2 79.0217:[c]([C]C([C])=O)[c];87.045:[c][C]C([C][O])=O;96.962:P([O])([O])(=O)[O];98.9751:P([O])([O])(=O)[O];120.9797:[C]([C]O[P]([O])=O)=O;125.0107:[C]([C]OP([O])[O])=O;132.979:C([C])([C]O[P]([O])=O)=O;146.9778:[c][C]C([C]O[P]([O])=O)=O;153.0063:C([C])([C]OP([O])([O])=O)=O;155.009:C([C])([C]OP([O])([O])=O)=O;164.9857:[c][C]C([C]OP([O])([O])=O)=O;172.9849:[c]([C]C([C]O[P]([O])=O)=O)[c][n];179.0224:[c]([C]C([C]OP([O])([O])=O)=O)[c];186.9937:[c]([C]C([C]O[P]([O])=O)=O)[c]n[c];189.0052:[c]([C]C([C]O[P]([O])=O)=O)n[c][n];193.0027:[c]([C]C([C]OP([O])([O])=O)=O)n[c];201.009:c1([C]C([C]O[P]([O])=O)=O)[c]n[c]n1;207.0173:[c]([C]C([C]OP([O])([O])=O)=O)n[c][n] 220.024908018 CNP0359208 C6H9N2O5P 79.0217:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;96.962:[H2O4P]+;98.9751:[H2O4P+H]+H+;120.9797:[C2H2O4P]+;125.0107:[C2H4O4P+H]+H+;132.979:[C3H4O4P-2H]+;146.9778:[C4H4O4P]+;153.0063:[C3H6O5P]+;155.009:[C3H6O5P+H]+H+;164.9857:[C4H6O5P]+;172.9849:[C5H5NO4P-H]+;179.0224:[C5H7O5P]+H+;186.9937:[C6H6NO4P]+;189.0052:[C5H6N2O4P]+;193.0027:[C5H8NO5P]+;201.009:[C6H7N2O4P-H]+;207.0173:[C5H8N2O5P]+ UHFFFAOYSA YCFFMSOLUMRAMD 553.8319043328133 79.0217_119.4;87.045_51.2;96.962_88.9;98.9751_718.8;120.9797_231.5;125.0107_87.7;132.979_52.4;146.9778_98.7;153.0063_925.9;155.009_62.1;164.9857_64.6;172.9849_194.9;179.0224_207.1;186.9937_107.2;189.0052_71.9;193.0027_73.1;201.009_109.6;207.0173_268.0 18 92 2048 2048_CNP0359208 0.7942725693702817
0.5336177425513315 InChI=1S/C7H10Cl2N4/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H,10,11,12,13) 1631.0;405.0;305.0;896.0;1731.0;1531.0;448.0;1531.0;1631.0;1531.0;305.0;1731.0 2 84.9591:Clc([n])n[c];88.99:Cl[c]n[c][N];98.9593:Clc([n])n[c][n];99.9608:Clc([n])n[c][n];114.9704:Clc([n])nc([n])[N];116.9854:Clc([n])nc([n])[N];134.9599:Cl[c]n[c]n[c]Cl;146.9454:Clc1nc(Cl)n[c]n1;147.9461:Clc1nc(Cl)n[c]n1;162.9576:Clc1nc(Cl)nc(n1)[N];193.0027:[C]([C])[N]c1nc(Cl)nc(Cl)n1;207.0173:[C]([C])([C])[N]c1nc(Cl)nc(Cl)n1 220.02825168 CNP0059434 C7H10Cl2N4 84.9591:[C2ClN2-2H]+;88.99:[C2HClN2]+H+;98.9593:[C2ClN3-2H]+;99.9608:[C2ClN3-H]+;114.9704:[C2HClN4-H]+;116.9854:[C2HClN4]+H+;134.9599:[C3Cl2N2]+H+;146.9454:[C3Cl2N3-H]+;147.9461:[C3Cl2N3]+;162.9576:[C3HCl2N4]+;193.0027:[C5H4Cl2N4+2H]+H+;207.0173:[C6H7Cl2N4+H]+H+ UHFFFAOYSA ASPFUMMXOGOLNI 450.4870279900009 84.9591_999.0;88.99_90.2;98.9593_682.2;99.9608_243.7;114.9704_78.0;116.9854_207.1;134.9599_70.7;146.9454_572.6;147.9461_57.3;162.9576_633.5;193.0027_73.1;207.0173_268.0 12 92 2048 2048_CNP0059434 0.7228464528827387
1.0 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C]=[C][C][C][C];95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C][C])[C]=[C][C][C];99.0818:[C](=[C])[C][C][C][C][O];107.0491:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C][C])[C]=[C][C][C][C];109.1012:[C]([C][C])[C]=[C][C][C][C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C][C][C])[C]=[C][C][C];121.1012:[C]([C][C][C])[C]=[C][C][C][C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])=[C][C][C][C]C(=O)[O];135.1163:[C]([C][C][C][C])[C]=[C][C][C][C];149.1326:[C]([C][C][C][C][C])[C]=[C][C][C][C];150.1368:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1277:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1488:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];165.164:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];167.1448:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C]=[C][C][C][C][C][O];197.1882:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C][O];219.209:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA LLPIORNGAIETEI 759.3374204629166 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0017632 0.9415978473938414
1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C]=[C][C][C][C];95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C][O];107.0491:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C])[C][C]=[C][C][C][C];109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C][C]=[C][C][C][C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])=[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C][C][C]=[C][C][C][C];149.1326:[C]([C])[C][C][C][C][C]=[C][C][C][C];150.1368:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA KVXIRQZWCOAYRD 759.3374204629166 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0204286 0.9415978473938414
0.9965462436645212 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;448.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])[C][C]=[C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C](=[C])[C]C(=O)[O];93.0697:[C]([C])[C][C][C]=[C][C];95.0487:[C]([C])[C]=[C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C]=[C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C]=[C][C][C][O];107.0491:[C]([C])[C][C]=[C][C][C]=O;107.0859:[C]([C])[C][C][C][C]=[C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C]=[C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C]=[C][C][C]=O;129.0901:[C]([C])[C][C]=[C][C]C(=O)[O];135.1163:[C]([C])[C][C][C][C][C][C]=[C][C];149.1326:[C]([C])[C][C][C][C][C][C][C]=[C][C];150.1368:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1277:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];165.164:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];167.1448:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA PCBKWKNYISJGPJ 756.7148540362267 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0135366 0.8300762159019912
0.995996685210459 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;1072.0;696.0;972.0;696.0;1172.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C](=[C])[C][C][C][C];81.0696:[C](=[C])[C][C][C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])=[C][C][C][C][C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;107.0491:[C](=[C])[C][C][C][C][C]=O;107.0859:[C]([C])[C]=[C][C][C][C][C];109.1012:[C]([C])[C]=[C][C][C][C][C];111.0809:[C](=[C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C]=[C][C][C][C][C];125.0957:[C]([C])=[C][C][C][C][C][C]=O;129.0901:[C](=[C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C][C]=[C][C][C][C][C];149.1326:[C]([C])[C][C][C][C]=[C][C][C][C][C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];165.164:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1448:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H8O-H]+;95.086:[C7H11]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA NNNVXFKZMRGJPM 756.2975537373255 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0204690 0.959641518887023
0.9928097657716932 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])[C]=[C][C][C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C][C]=[C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C][C]=[C][C][C];95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C][C])[C][C]=[C][C];99.0818:[C]([C])=[C][C][C][C][O];107.0491:[C]([C])[C]=[C][C][C][C]=O;107.0859:[C]([C][C])[C][C]=[C][C][C];109.1012:[C]([C][C])[C][C]=[C][C][C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C][C][C])[C][C]=[C][C];121.1012:[C]([C][C][C])[C][C]=[C][C][C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C])[C]=[C][C][C]C(=O)[O];135.1163:[C]([C][C][C][C])[C][C]=[C][C][C];149.1326:[C]([C][C][C][C][C])[C][C]=[C][C][C];150.1368:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1277:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1488:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];165.164:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];167.1448:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C][C]=[C][C][C][C][O];197.1882:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C][O];219.209:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA CJTYPEFCSFAJMF 753.8776065514699 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0306603 0.8974125221546648
0.9928097657716932 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])C([C])=[C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C][C])=C([C])[C];81.0696:[C]([C][C])=C([C])[C];83.0857:[C]([C])[C]C([C])=[C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C][C][C]C(=O)[O];93.0697:[C]([C])C([C])=[C][C][C];95.0487:[C]([C][C][C]=O)=[C][C];95.086:[C]([C])C([C])=[C][C][C];97.0653:[C]([C][C][C]=O)=[C][C];97.1009:[C]([C])[C][C]C([C])=[C];99.0818:[C]([C][C][C][O])=[C][C];107.0491:[C]([C][C][C]=O)=C([C])[C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])[C]C([C])=[C][C][C];111.0809:[C]([C][C][C]=O)=C([C])[C];111.1166:[C]([C])[C][C]C([C])=[C][C];121.1012:[C]([C])[C][C]C([C])=[C][C][C];125.0957:[C]([C])C([C])=[C][C][C][C]=O;129.0901:[C]([C][C]C(=O)[O])=C([C])[C];135.1163:[C][C][C][C][C]C([C])=[C][C][C];149.1326:[C]([C][C][C][C]C([C])=[C][C][C])[C];150.1368:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1277:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1488:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];165.164:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];167.1448:[C][C][C][C][C]C([C])=[C][C][C][C]=O;183.1753:[C]([C][C][C][C]C([C])=[C][C][C][C][O])[C];197.1882:[C]([C][C][C][C]C([C])=[C][C][C][C][O])[C][C];219.209:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA BMGIYYYMUKDBIL 753.8776065514699 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0427557 0.8974125221546648
0.9466595236767452 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;896.0;908.0;696.0;708.0;696.0;808.0;896.0;696.0;972.0;696.0;896.0;808.0;612.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C](=[C])[C][C][C][C][C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;107.0859:[C]([C])=[C][C][C][C][C][C];109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C]=[C][C][C][C][C][C];125.0957:[C](=[C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C]=[C][C][C][C][C][C];149.1326:[C]([C])[C][C][C]=[C][C][C][C][C][C];150.1368:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1277:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H9O-2H]+;95.086:[C7H11]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H12O2]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA PJHOFUXBXJNUAC 718.834000765353 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 30 46 1152 1152_CNP0272289 1.0
0.9124695067606876 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;896.0;708.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C](=[C])[C][C][C][C]([C])[C];121.1012:[C]([C][C]=[C])[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C][C]=[C][C])[C][C][C][C][C];149.1326:[C]([C][C]=[C][C][C])[C][C][C][C][C];150.1368:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1277:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1488:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];165.164:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];167.1448:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;183.1753:[C]([C][C]=[C][C][C])[C][C][C][C][C][C][O];197.1882:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C][O];219.209:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA YRYADTKRRRPFOA 692.8722415147303 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0173044 0.9874012190362061
0.9124695067606876 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;896.0;708.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C](=[C])[C][C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])=[C][C][C][C][C][C][C][C];149.1326:[C]([C])[C]=[C][C][C][C][C][C][C][C];150.1368:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA SECPZKHBENQXJG 692.8722415147303 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0307038 0.9874012190362061
0.9073370155331428 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;796.0;696.0;348.0;696.0;796.0;696.0;348.0;696.0;348.0;1291.0;1291.0;1191.0;348.0;1291.0;1091.0;348.0;448.0;448.0;1303.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C]C([C][C])=O;109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C][C][C][C]=O)[C][C][O];135.1163:[C]([C])[C][C][C][C]=[C][C][C][C];149.1326:[C]([C])[C][C][C][C]=[C][C][C][C][C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;183.1753:[C]([C])[C][C][C][C]=[C][C][C]C([C][C])=O;197.1882:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.209:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H15]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H17O]+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 688.9749488654579 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 26 46 1152 1152_CNP0319740 0.9274781437366969
0.8979377930377888 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;696.0;896.0;1056.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]1[C][C]1;71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]1[C][C]1;83.0857:[C]([C])[C][C]1[C][C]1;85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C])[C][C][C]=O;95.086:[C]([C])[C][C][C]1[C][C]1;97.0653:[C]([C][C])[C][C][C]=O;97.1009:[C]([C])[C][C][C]1[C][C]1;99.0818:[C]([C][C])[C][C][C]=O;109.1012:[C]([C])[C][C][C][C]1[C][C]1;111.0809:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C])[C][C][C][C]1[C][C]1;121.1012:[C]([C][C][C][C]1[C][C]1)[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];135.1163:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1326:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];150.1368:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1277:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1488:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.164:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1448:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;183.1753:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C][O];197.1882:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C][O];219.209:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA WDBCAZUOLZZIEJ 681.8377675014788 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0435243 0.8220725894202789
0.8979377930377888 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;696.0;896.0;1056.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]1[C][C]1;71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])[C][C]1[C][C]1;83.0857:[C]([C])[C][C]1[C][C]1;85.1017:[C]([C][C])[C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C])[C][C][C]=O;95.086:[C]([C])[C][C]1[C][C]1[C];97.0653:[C]([C][C])[C][C][C]=O;97.1009:[C]([C])[C][C]1[C][C]1[C];99.0818:[C]([C][C])[C][C][C]=O;109.1012:[C]([C])[C][C]1[C][C]1[C][C];111.0809:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C])[C][C]1[C][C]1[C][C];121.1012:[C]([C][C][C][C]1[C][C]1)[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];135.1163:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1326:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];150.1368:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1277:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1488:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.164:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1448:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;183.1753:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C][O];197.1882:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C][O];219.209:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA YFZUZBDROXPBNQ 681.8377675014788 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0436088 0.8220725894202789
0.897202054031713 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 708.0;696.0;696.0;1291.0;796.0;696.0;696.0;796.0;908.0;348.0;708.0;448.0;1291.0;796.0;696.0;696.0;1291.0;348.0;1291.0;1172.0;696.0;1291.0;1091.0;348.0;448.0;348.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])[C]C([C])=[C];81.0696:[C]([C])([C])[C]=[C][C];83.0857:[C]([C])([C])[C]=[C][C];85.1017:[C]([C])[C][C]([C])[C];95.0487:[C]([C])[C]=C([C])[C]=O;95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C]([C])C(C([C])=[C])=O;97.1009:[C]([C])[C]([C])[C][C][C];99.0818:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])([C][C][C])[C]=[C][C];111.0809:[C]([C])[C]=C([C])C([C])=O;111.1166:[C]([C])([C][C][C])[C]=[C][C];121.1012:[C]([C])[C]C([C])=[C][C]([C])[C];125.0957:[C]([C])C(C([C])=[C][C][C])=O;149.1326:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];150.1368:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C];153.1277:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1488:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];165.164:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];167.1448:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;183.1753:[C]([C])C(C([C])=[C][C]([C])[C][C]([C])[C])=O;197.1882:[C]([C])C([C])([C][C]([C])[C][C]([C])[C]=[C][C])[O];219.209:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;79.0529:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;149.1326:[C11H19-2H]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H25O]+;219.209:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 681.2790933424714 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 27 46 1152 1152_CNP0260995 0.8324792336713185
0.8631633661328241 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;612.0;348.0;908.0;796.0;708.0;348.0;808.0;796.0;708.0;348.0;708.0;348.0;896.0;896.0;796.0;972.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C](=[C])[C][C][C][C][C][C][C][C];149.1326:[C]([C])=[C][C][C][C][C][C][C][C][C];150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];165.164:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H16O]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA HZJHNXIAYMADBX 655.4322438773867 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 27 46 1152 1152_CNP0252758 0.9692322527129188
0.821387634561131 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1492.0;796.0;696.0;1044.0;1492.0;1156.0;1044.0;1044.0;1244.0;1044.0;1156.0;1044.0;1244.0;1044.0;796.0;1244.0;1244.0;1144.0;1044.0;1144.0;1044.0;1044.0;696.0;696.0;720.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];87.0444:[C]([C][C][C][O])[O];95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C][C][C]C([C])([C])[O];97.1009:[C]([C])C([C])([C])[C][C];99.0818:[C]([C])C([C])([C][C])[O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];111.0809:[C]([C])C([C])([C][C][C])[O];111.1166:[C]([C][C])C([C])([C])[C][C];121.1012:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.0957:[C]1[C][C][C]([C])[C]C1([C])[O];129.0901:[C]([C])C([C])([C][C][C][O])[O];135.1163:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.1326:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];150.1368:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1277:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1488:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];165.164:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];167.1448:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];183.1753:[C]1[C][C]C([C])([C]C1([C])[C])[C][C][C][O];197.1882:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C][O];219.209:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H11O]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H14O2-H]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H17O]+;163.1488:[C12H20-H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+;219.209:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 623.710367627786 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0397657 0.7100992024769337
0.8014082286757468 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 796.0;796.0;696.0;1492.0;1044.0;1144.0;1244.0;1044.0;1156.0;1044.0;1056.0;1244.0;796.0;1156.0;696.0;1244.0;1044.0;796.0;1156.0;1156.0;1056.0;1044.0;708.0;808.0;796.0;696.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C][C])[C][C];71.0847:[C]([C][C])[C][C];81.0696:[C]([C])[C]([C])[C][C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];93.0697:[C]1[C][C][C]([C])[C][C]1;95.086:[C]1[C][C][C]([C])[C][C]1;97.0653:[C]([C])([C])C([C])([C])[O];97.1009:[C]([C][C][C][C])[C][C];99.0818:[C]([C])([C])C([C])([C])[O];107.0859:[C]1[C][C]C([C])([C])[C][C]1;109.1012:[C]1[C][C][C]([C])[C][C]1[C];111.0809:[C]([C])([C]O[C])[C]([C])[C];111.1166:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C]C([C])([C])[C]([C])[C]1;125.0957:[C]1[C][C][C]([C][C]1[C])O[C];129.0901:[C]([C])([C]O[C])C([C])([C])[O];135.1163:[C]1[C][C]C([C])([C][C])[C][C]1[C];149.1326:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];150.1368:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1277:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1488:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];165.164:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];167.1448:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];183.1753:[C]1[C][C]C([C])([C][C]O[C])[C]([C])[C]1[C];197.1882:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.086:[C7H11]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H14O2-H]+;135.1163:[C10H16-H]+;149.1326:[C11H18-H]+;150.1368:[C11H18]+;153.1277:[C10H17O]+;163.1488:[C12H19]+;165.164:[C12H19+H]+H+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA BILVSWJUTDNMCE 608.5392571003968 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;93.0697_695.0;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 27 46 1152 1152_CNP0133644 0.7109631450836281
0.7735796176123895 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 348.0;708.0;348.0;448.0;796.0;708.0;796.0;348.0;448.0;348.0;808.0;1172.0;908.0;796.0;708.0;1203.0;348.0;808.0;796.0;708.0;348.0;708.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]=[C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C]=[C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C]=[C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C]=[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])=[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.209:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H17O]+;165.164:[C12H22-H]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA UFRASUJYZLLIJC 587.4079513604812 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 24 46 1152 1152_CNP0122829 0.9362212709314369
0.7671102570812495 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 1044.0;1044.0;1144.0;1156.0;1044.0;1144.0;1244.0;1044.0;1244.0;1056.0;796.0;1156.0;1044.0;1492.0;1144.0;1156.0;1044.0;1156.0;1156.0;1056.0;796.0;708.0;808.0;796.0;696.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];93.0697:[C]1[C][C][C][C][C]1[C];95.086:[C]1[C][C][C][C][C]1[C];97.0653:[C][C][C]([C])[C]([C])[O];97.1009:[C][C][C]([C])[C]([C])[C];99.0818:[C]([C])([C])C([C])([C])[O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C][C]C1([C])[C];111.0809:[C]([C])([C])[C][C]([C])O[C];111.1166:[C]1[C][C][C][C]C1([C])[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];125.0957:[C]1[C][C]C([C])([C][C]1)O[C];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1326:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];150.1368:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1277:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1488:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];165.164:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];167.1448:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];183.1753:[C]([C])C1([C])[C][C][C]([C][C]1)C([C])([C])[O];197.1882:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.086:[C7H11]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H12O-H]+;107.0859:[C8H12-H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H13+H]+H+;121.1012:[C9H14-H]+;125.0957:[C8H13O]+;135.1163:[C10H16-H]+;149.1326:[C11H18-H]+;150.1368:[C11H18]+;153.1277:[C10H18O-H]+;163.1488:[C12H19]+;165.164:[C12H19+H]+H+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA HGKRVDDOQIUQDS 582.4955238227208 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;93.0697_695.0;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 26 46 1152 1152_CNP0313496 0.699707350078755
0.7392183900642779 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 348.0;708.0;348.0;448.0;896.0;708.0;896.0;348.0;448.0;348.0;808.0;808.0;908.0;896.0;708.0;1203.0;348.0;808.0;896.0;708.0;348.0;708.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C](=[C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.209:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA HVODZEXFHPAFHB 561.3161854701589 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 23 46 1152 1152_CNP0402177 0.847487583576734
0.7375049709387592 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1144.0;796.0;696.0;1156.0;1244.0;1044.0;796.0;1156.0;1056.0;1044.0;1044.0;1156.0;796.0;1392.0;1156.0;796.0;1156.0;1056.0;1044.0;696.0;896.0;720.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.086:[C][C][C]([C])[C]([C])[C];97.0653:[C]([C][C]([C])[C][C])[O];97.1009:[C][C][C]([C])[C]([C])[C];99.0818:[C]([C][C]([C])[C][C])[O];107.0859:[C]1[C][C][C][C]C1([C])[C];109.1012:[C]1[C][C][C][C]C1([C])[C];111.0809:[C]1[C][C][C]([C][C]1[C])[O];111.1166:[C]([C])[C]C([C])([C])[C][C];121.1012:[C]1[C][C][C][C]([C])C1([C])[C];125.0957:[C]1[C][C][C]([C]C1([C])[C])[O];129.0901:[C]([C]C([C])([C][C])[C][O])[O];135.1163:[C]([C])[C]1C([C])([C])[C][C][C][C]1;153.1277:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1488:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;165.164:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;167.1448:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];183.1753:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1[O];197.1882:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.209:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;107.0859:[C8H12-H]+;109.1012:[C8H12]+H+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H14-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;135.1163:[C10H16-H]+;153.1277:[C10H18O-H]+;163.1488:[C12H20-H]+;165.164:[C12H20]+H+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 560.0151222112157 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 25 46 1152 1152_CNP0429710 0.6791890304161083
0.7326313559780352 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 796.0;796.0;696.0;1144.0;796.0;696.0;1244.0;1144.0;1044.0;1044.0;796.0;1156.0;796.0;1044.0;796.0;1244.0;908.0;808.0;796.0;1156.0;1044.0;1044.0;696.0;696.0;1280.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])C([C])([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.0487:[C]1[C][C]([C]O1)[C][C];95.086:[C]([C])C([C])([C])[C][C];97.0653:[C]1[C][C]([C]O1)[C][C];97.1009:[C]([C][C])C([C])([C])[C];99.0818:[C]([C][C][C]([C])[C])[O];109.1012:[C]([C])C([C])([C])[C][C][C];111.0809:[C]1[C][C]([C]([C])O1)[C][C];111.1166:[C]([C][C])C([C])([C])[C][C];125.0957:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1163:[C]1[C][C]C([C])([C])[C]C1([C])[C];149.1326:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];150.1368:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1277:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1488:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];165.164:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[C];167.1448:[C][C][C]C([C])([C]1[C][C]O[C]1[C])[C];183.1753:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C];197.1882:[C]1[C][C]C([C])([C][C])[C]([C][C][O])C1([C])[C];219.209:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H18O-H]+;163.1488:[C12H20-H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+;219.209:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 556.31440399861 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 25 46 1152 1152_CNP0243591 0.7101295146031762
0.7072455825487448 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;1056.0;696.0;696.0;1144.0;1056.0;896.0;696.0;696.0;348.0;1256.0;908.0;1256.0;896.0;708.0;1203.0;348.0;808.0;896.0;708.0;348.0;708.0;348.0;1244.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C][C])[C][C];81.0696:[C]([C][C])[C][C][C];83.0857:[C]([C][C])[C][C][C];85.1017:[C]([C][C][C])[C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C][C][C])[C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]1[C][C][C][C][C][C]1;99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C][C])[C][C][C];111.0809:[C]([C][C])[C][C][C][C]=O;111.1166:[C]1[C][C][C][C]([C])[C][C]1;125.0957:[C]([C][C][C])[C][C][C][C]=O;129.0901:[C]([C][C])[C][C][C]C(=O)[O];150.1368:[C]([C][C][C][C][C][C][C])[C][C][C];153.1277:[C]([C][C][C][C][C])[C][C][C][C]=O;165.164:[C]([C][C][C][C][C][C][C][C])[C][C][C];167.1448:[C]([C][C][C][C][C][C])[C][C][C][C]=O;183.1753:[C]([C][C][C][C][C][C][C])[C][C][C][C]=O;197.1882:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.209:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA UQBKDOGXRBMFLK 537.0380362863566 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 24 46 1152 1152_CNP0195419 0.7504708971349257
0.695781845678246 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 696.0;708.0;696.0;612.0;796.0;708.0;796.0;348.0;448.0;348.0;908.0;908.0;796.0;808.0;348.0;708.0;796.0;808.0;348.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C]=[C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C]=[C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C]=[C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;150.1368:[C]([C])[C][C]=[C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 528.3331919022464 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0272144 0.9603198559540783
0.6872113040364193 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 696.0;708.0;696.0;348.0;796.0;708.0;796.0;696.0;348.0;348.0;908.0;908.0;808.0;796.0;708.0;696.0;908.0;796.0;708.0;696.0;708.0;448.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])=[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C]=[C])=O;150.1368:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1277:[C]([C])[C][C][C][C]=[C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];167.1448:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C]=[C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H12O]+H+;129.0901:[C7H11O2+H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA IQQBJPFABNIERI 521.8252589199717 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0143800 0.760050043126374
0.6861630963158449 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;1191.0;1191.0;708.0;796.0;808.0;696.0;908.0;796.0;808.0;696.0;808.0;448.0;896.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])C([C])=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]C([C])=[C];83.0857:[C]([C])[C]C([C])=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.0487:[C]([C][C][C]=O)=[C][C];95.086:[C]([C])[C][C]C([C])=[C];97.0653:[C]([C][C][C]=O)=[C][C];97.1009:[C]([C])[C][C]C([C])=[C];107.0491:[C]([C][C][C]=O)=C([C])[C];109.1012:[C]([C])[C][C][C]C([C])=[C];111.0809:[C]([C][C][C]=O)=C([C])[C];111.1166:[C]([C])[C][C][C]C([C])=[C];125.0957:[C]([C])C([C])=[C][C][C][C]=O;129.0901:[C]([C][C]C(=O)O[C])=[C][C];150.1368:[C]([C])[C][C][C][C][C][C]C([C])=[C];153.1277:[C]([C])[C][C]C([C])=[C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C]C([C])=[C][C];167.1448:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;183.1753:[C]([C])[C][C][C]C([C])=[C][C][C][C]O[C];197.1882:[C]([C])[C][C][C][C]C([C])=[C][C][C][C]O[C] 254.2245802 CNP0293138 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H7O]+;95.086:[C7H12-H]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;107.0491:[C7H9O-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H15O+H]+H+;165.164:[C12H22-H]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 521.0293155733215 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;107.0491_695.0;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0293138 0.7631787782371453
0.6836186055363195 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 696.0;808.0;696.0;612.0;796.0;808.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C]=[C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C]=[C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C][C]=[C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C]=[C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C][O];183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA XXPBOEBNDHAAQH 519.097188508405 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0323196 0.9336003539319642
0.6815548211750181 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 696.0;708.0;696.0;348.0;796.0;708.0;796.0;696.0;348.0;348.0;908.0;908.0;808.0;796.0;708.0;696.0;908.0;796.0;708.0;696.0;708.0;612.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;150.1368:[C]([C])[C][C][C][C][C][C]=[C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H12O]+H+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA KGZMFHROPZCEME 517.5300798151027 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0208913 0.8298718127518342
0.6809030254828394 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 696.0;1172.0;348.0;448.0;796.0;808.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C]=[C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C][C]=[C][C];85.1017:[C]([C])[C][C]=[C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C]=[C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C]=[C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C]=[C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C][C][O];183.1753:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA LAXUVNVWTBEWKE 517.0351469555349 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0105547 0.9325996817659508
0.6794780516737111 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;1291.0;696.0;808.0;796.0;1172.0;348.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C](=[C])[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C]=[C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];183.1753:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA UEZQOSGCHCNWOE 515.9531110190842 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0286306 0.9038237299964803
0.6787008787928609 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;612.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1172.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1277:[C]([C])=[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];167.1448:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];183.1753:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA VZGHIFSDFDWSOD 515.3629745684856 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0165597 0.9317882061862424
0.6779592091492079 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;1191.0;1191.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;972.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]C(=O)O[C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])=[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C]O[C];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]O[C] 254.2245802 CNP0367708 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H15O+H]+H+;165.164:[C12H22-H]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 514.7997970544385 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0367708 0.9115851939932423
0.6753540054746006 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;1172.0;696.0;972.0;796.0;808.0;696.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C](=[C])[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])=[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1277:[C]([C])[C][C]=[C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1448:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];183.1753:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H11O]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA SBLGLBNKXWHUFO 512.8215684163816 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0152601 0.8958778028233161
0.673069094872142 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 348.0;1291.0;348.0;448.0;796.0;1172.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]=[C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C]=[C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C]=[C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C]=[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C]([C])=[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C][O];183.1753:[C](=[C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA YJINQJFQLQIYHX 511.0865502935224 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0286863 0.9297129333887252
0.669616133120772 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;808.0;696.0;708.0;796.0;808.0;696.0;808.0;612.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C](=[C])[C][C][C][C][O];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])=[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C]=[C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C][C][C]=[C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H12]+H+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA IAGBQBDKOCVGCC 508.46458722428 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0250860 0.832190638630856
0.6639366828725846 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 348.0;1291.0;348.0;448.0;796.0;1291.0;796.0;348.0;448.0;348.0;972.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])=[C][C][C];81.0696:[C](=[C])[C][C][C][C];83.0857:[C]([C])=[C][C][C][C];85.1017:[C]([C])=[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])=[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C](=[C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])=[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C](=[C])[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C](=[C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C]O[C][C];183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H23O]+;197.1882:[C13H24O]+H+ UHFFFAOYSA CRJBZFQLVNBSHX 504.1519681231738 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0302921 0.926347703744761
0.6594502168506887 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 1160.0;796.0;696.0;348.0;796.0;1291.0;1091.0;796.0;696.0;696.0;348.0;796.0;348.0;1203.0;448.0;1291.0;808.0;696.0;708.0;348.0;896.0;1172.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];83.0857:[C]([C])([C])[C][C][C];85.1017:[C]([C])([C])[C][C][C];95.0487:C([C])(=[C][C][C])[C]=O;97.0653:[C]([C])C(C([C])=[C])=O;99.0818:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])[C]([C])[C][C]([C])[C];111.0809:C([C])(=[C][C][C])C([C])=O;111.1166:[C]([C])[C]([C])[C][C]([C])[C];125.0957:[C]([C])C(C([C])=[C][C][C])=O;129.0901:C([C])(=[C][C]([C])[C][O])[C]=O;150.1368:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C];153.1277:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];167.1448:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];183.1753:[C]([C])([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];197.1882:[C]([C])[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];219.209:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;97.0653:[C6H9O]+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H13O]+;129.0901:[C7H10O2+2H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H25O]+;219.209:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 500.745226587113 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;97.0653_286.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 22 46 1152 1152_CNP0332192 0.7147914823714498
0.6328424736095869 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 796.0;808.0;796.0;808.0;696.0;808.0;808.0;708.0;696.0;696.0;708.0;708.0;808.0;808.0;708.0;708.0;1244.0;808.0;1044.0;1091.0;696.0;908.0 2 55.0546:[C]([C][C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]1[C][C][C][C][C]1;83.0857:[C]1[C][C][C][C][C]1;85.1017:[C]([C])[C][C][C][C];87.0444:C([C])(=O)O[C][C];95.086:[C]1[C][C][C]([C])[C][C]1;97.0653:[C]1[C][C][C][C]([C]1)[O];97.1009:[C]1[C][C][C]([C])[C][C]1;99.0818:[C]1[C][C][C][C]([C]1)[O];109.1012:[C]([C])[C]([C][C][C])[C][C];111.0809:[C]1[C][C][C]([C])[C]([C]1)[O];111.1166:[C]([C])[C]([C][C][C])[C][C];125.0957:[C]1[C][C][C][C]([C]1)O[C][C];129.0901:[C]([C][C])[C][C]OC([C])=O;150.1368:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1;153.1277:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];165.164:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1;167.1448:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];183.1753:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1[O];197.1882:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H12]+H+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA MLJPLDNJQXMBNO 480.5409714700752 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0126482 0.8245587957326576
0.6215929287660605 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1244.0;808.0;1244.0;796.0;696.0;696.0;708.0;708.0;1256.0;1244.0;808.0;796.0;708.0;1244.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C]([C])[C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C]([C])[C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]([C])[C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]([C])[C]=O;129.0901:[C]([C])[C][C][C][C]O[C]=O;150.1368:[C]([C][C])[C][C][C][C][C][C]([C])[C];153.1277:[C]([C])[C][C][C][C][C][C]([C])[C]=O;165.164:[C]([C][C][C][C][C])[C][C][C][C][C][C];167.1448:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;183.1753:[C]([C][C][C])[C][C][C][C][C][C]([C])[C]=O;197.1882:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA SFBRIARRAADNRK 471.9987711072099 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0362475 0.905336474643247
0.6106699218193059 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1244.0;808.0;1244.0;796.0;696.0;696.0;708.0;708.0;1244.0;808.0;796.0;708.0;1244.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C][C][C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]C(=O)O[C];150.1368:[C]([C][C][C][C])[C][C][C][C][C][C];153.1277:[C]([C][C][C])[C][C][C][C][C][C]=O;165.164:[C]([C][C][C][C][C][C][C])[C][C][C][C];167.1448:[C]([C][C][C][C])[C][C][C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C][C][C][C][C][C]=O;197.1882:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA BXUAFPXADZNGNU 463.7045231885627 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0156024 0.9013114233446169
0.6102236043249009 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1256.0;808.0;1256.0;796.0;696.0;696.0;708.0;708.0;1256.0;808.0;796.0;708.0;1256.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])([C])O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C][C][C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]([C])O[C]=O;150.1368:[C]([C][C][C][C][C][C][C][C])[C][C];153.1277:[C]([C][C][C][C][C][C][C][C]=O)[C];165.164:[C]([C][C][C][C][C])[C][C][C][C][C][C];167.1448:[C]([C][C][C][C][C][C][C][C]=O)[C][C];183.1753:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C];197.1882:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA GILZFLFJYUGJLX 463.36561761365374 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0420203 0.9011469584844174
0.6033864583428898 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 348.0;1291.0;348.0;448.0;1160.0;1291.0;1160.0;348.0;448.0;348.0;808.0;972.0;1160.0;1291.0;348.0;808.0;1160.0;1291.0;348.0;1291.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C](=[C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C]O[C][C];183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H13-2H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H15-2H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;165.164:[C12H23-2H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H24O-H]+;197.1882:[C13H25O]+ UHFFFAOYSA DZXBZPMJYIXTTI 458.1739168203451 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 21 46 1152 1152_CNP0110132 0.8694515553890342
0.6009071192321879 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 796.0;808.0;796.0;696.0;1551.0;808.0;1551.0;796.0;696.0;696.0;708.0;708.0;1551.0;808.0;796.0;708.0;1551.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]O[C]=O;150.1368:[C]([C][C][C])[C][C][C][C][C][C][C];153.1277:[C]([C][C])[C][C][C][C][C][C][C]=O;165.164:[C]([C][C][C][C])[C][C][C][C][C][C][C];167.1448:[C]([C][C][C])[C][C][C][C][C][C][C]=O;183.1753:[C]([C][C][C][C])[C][C][C][C][C][C][C]=O;197.1882:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA LOKPJYNMYCVCRM 456.2912618555718 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0181076 0.897713899199196
0.5802505146306068 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 796.0;958.0;796.0;348.0;958.0;1201.0;796.0;348.0;1449.0;753.0;610.0;1158.0;1201.0;958.0;1001.0;1001.0;1201.0;958.0;753.0;958.0;653.0;1466.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[N+]=[C][N][C]O[C];95.0487:[C]1[C][C]O[C]1[C][C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]1[C][C]O[C]1[C][C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][N][C]=[N+];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]1[C][C]O[C]1[C][C][C];111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C]1[C][C][C]O1;129.0901:[C]1[C][C]O[C]1[N]C(=[N+])[N];150.1368:[C]([C])[C][C][C][C][C][C]([C])[N][C];153.1277:[C]([C])[C][C][C][C][C]1[C][C][C]O1;167.1448:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;183.1753:[C]([C])[C][C][C][C][C][C]([C])[N]C(=[N+])[N];197.1882:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C3H5N2O+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C5H10N2]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C5H10N3O]+H+;150.1368:[C10H18N-2H]+;153.1277:[C10H17O]+;167.1448:[C11H19O]+;183.1753:[C10H22N3-H]+;197.1882:[C13H24O]+H+ UHFFFAOYSA MZPVPUPQAKPPHF 440.6059290018848 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0431768 0.5124646218440608
0.5788893868360349 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;708.0;808.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C][C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C][C])[C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C][C][C])[C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C][C][C][C])[C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C][C][C][C][C])[C][C]=O;129.0901:[C]1[C][C][C]([C])OC([C]1)=O;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C]([C])[O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C])[O] 254.2245802 CNP0138261 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H24O-H]+;197.1882:[C13H26O-H]+ UHFFFAOYSA JDBCCUBGERLOBZ 439.5723737334342 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0138261 0.8482204786412965
0.5788893868360349 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;708.0;808.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C][C][C]C(=O)[O];95.0487:[C]([C][C][C]=O)[C][C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C][C][C]=O)[C][C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C]1[C][C][C]C(=O)O1;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C])[O] 254.2245802 CNP0270112 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H24O-H]+;197.1882:[C13H26O-H]+ UHFFFAOYSA ZMJKQSSFLIFELJ 439.5723737334342 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0270112 0.8339905026687447
0.5784955654792656 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;448.0;1056.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]1[C][C]OC1=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C]1[C][C]C(=O)O1;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0109738 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H26O-H]+ UHFFFAOYSA SRIFJCOBFTWCTM 439.2733304402618 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0109738 0.8504818173673757
0.5783013400843056 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 796.0;1056.0;796.0;348.0;1244.0;1056.0;1244.0;796.0;348.0;696.0;1056.0;708.0;1256.0;1244.0;1056.0;796.0;1056.0;1244.0;1056.0;796.0;1056.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C][C][C]O[C]=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C]1[C][C][C]OC1=O;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H24O]+H+ UHFFFAOYSA KLYJLZWBEPGCLK 439.1258478298645 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0177107 0.8337542429822623
0.5696689332837216 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 796.0;1068.0;796.0;696.0;1256.0;1256.0;1256.0;796.0;348.0;448.0;1056.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1256.0;448.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]([C])[C];83.0857:[C]([C])[C][C]([C])[C];85.1017:[C]([C])([C])[C][C][C];87.0444:[C]1([C])[C]OC1=O;95.0487:[C]([C])[C][C]([C])[C]=O;95.086:[C]([C])([C])[C][C]([C])[C];97.0653:[C]([C])[C][C]([C])[C]=O;97.1009:[C]([C])([C])[C][C]([C])[C];99.0818:[C]([C])[C][C]([C])[C][O];109.1012:[C]([C])[C][C]([C])[C][C][C];111.0809:[C]([C])([C])[C][C]([C])[C]=O;111.1166:[C]([C])[C][C]([C])[C][C][C];125.0957:[C]([C])[C][C]([C])[C]([C][C])[O];129.0901:[C]([C])([C])[C]1[C]([C])C(=O)O1;153.1277:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;165.164:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C];167.1448:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];183.1753:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C][O];197.1882:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C][O] 254.2245802 CNP0292558 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H15O-2H]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H23O]+;197.1882:[C13H26O-H]+ UHFFFAOYSA CFHHQGFWTMEJQN 432.5709383175225 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0292558 0.8472469696321309
0.5633281593408546 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;1291.0;348.0;348.0;1091.0;1160.0;348.0;448.0;696.0;1091.0;1091.0;1160.0;1303.0;348.0;360.0;1160.0;1291.0;348.0;1291.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C]O[C];111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]C(=O)O[C];153.1277:[C]([C])[C][C][C][C]O[C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C]O[C];183.1753:[C]([C])[C][C][C][C]O[C][C][C][C][C][C];197.1882:[C]([C])[C][C][C][C]O[C][C][C][C][C][C][C] 254.2245802 CNP0076839 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H25O]+ UHFFFAOYSA DIXHGNMBGFNHPV 427.75615138800737 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 20 46 1152 1152_CNP0076839 0.9005781321767383
0.5605630669368652 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 348.0;1291.0;348.0;348.0;1091.0;1160.0;348.0;448.0;696.0;1091.0;1191.0;796.0;1303.0;696.0;360.0;796.0;1172.0;348.0;1291.0;348.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])=C([C])[C];71.0847:[C]([C])[C][C][C];81.0696:[C][C][C][C]([C])[C];83.0857:[C]([C][C])=C([C])[C];85.1017:[C]([C][C])=C([C])[C];87.0444:[C]([C])C(=O)O[C];95.086:[C]([C][C][C][C])=[C][C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C]([C][C][C][C])=[C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C]([C])[C])=[C][C];111.0809:[C][C][C][C]([C])[C][C][O];111.1166:[C]([C][C][C][C])=C([C])[C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]C(=O)O[C];153.1277:[C]([C])[C][C][C][C]O[C][C][C][C];167.1448:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];183.1753:[C]([C])[C][C][C][C]O[C][C][C]([C])[C][C];197.1882:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H11O]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA KNYRCCKTQMBSFP 425.6565132546205 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 20 46 1152 1152_CNP0002669 0.8201676018366219
0.5194521649425483 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 796.0;708.0;796.0;696.0;1056.0;348.0;448.0;796.0;1256.0;1256.0;720.0;1244.0;1044.0;908.0;708.0;796.0;808.0;1044.0 2 55.0546:[C][C][C][C];69.0704:[C]([C][C][C])[C];71.0847:[C]([C][C][C])[C];83.0857:[C]1[C][C][C][C][C]1;85.1017:[C]1[C][C][C][C][C]1;87.0444:[C]([C])([C]([C])[O])[O];97.0653:[C]([C])[C]([C])[C]([C])[O];99.0818:[C]([C])[C]([C])[C]([C])[O];107.0859:[C]1[C][C][C][C]([C]1)[C][C];109.1012:[C]1[C][C][C][C]([C]1)[C][C];111.0809:[C]1[C][C][C][C]([C]1)[C][O];111.1166:[C]1[C][C][C][C]([C]1)[C][C];129.0901:[C]([C])[C]C([C])([C]([C])[O])[O];153.1277:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];167.1448:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];183.1753:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C])[O];197.1882:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.209:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H8O2-H]+;97.0653:[C6H11O-2H]+;99.0818:[C6H11O]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H13+H]+H+;129.0901:[C7H13O2]+;153.1277:[C10H17O]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 394.43946698135215 55.0546_334.4;69.0704_360.5;71.0847_178.1;83.0857_273.6;85.1017_390.9;87.0444_477.8;97.0653_286.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 18 46 1152 1152_CNP0062713 0.5918049511178318
0.4861197987746007 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 753.0;653.0;1044.0;1144.0;305.0;1549.0;1001.0;1101.0;653.0;1213.0;1256.0;1506.0;808.0;1001.0;708.0;958.0;958.0;1001.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]([C])[C][C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];87.0444:[C]([C])[N+]=C([N])[O];95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C]([C])[C][N+]=[C][N][C];97.1009:[C]([C])[C]([C])[C]([C])[C];99.0818:[C]([C])[C][N+]=[C][N][C];111.0809:[C]1[C][C][C][C]([C][N])[N]1;111.1166:[C]([C])[C]([C])[C]([C][C])[C];125.0957:[C]1[C][C][C][C]([C][N])N1[C];153.1277:[C]1[C][C]2[C][C]([C][N])N1[C][C]2[C];167.1448:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N];183.1753:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C][N]1;197.1882:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C]N1[C] 254.22268893609 CNP0359527 C14H28N3O+ 55.0546:[C4H8-H]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C3H7N2O]+;95.086:[C7H13-2H]+;97.0653:[C5H10N2-H]+;97.1009:[C7H13]+;99.0818:[C5H10N2]+H+;111.0809:[C6H11N2]+;111.1166:[C8H15]+;125.0957:[C7H13N2]+;153.1277:[C9H16N2]+H+;167.1448:[C10H19N2]+;183.1753:[C10H18N3+2H]+H+;197.1882:[C11H20N3+2H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 369.1289540374575 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;111.0809_477.8;111.1166_234.5;125.0957_308.4;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 18 46 1152 1152_CNP0359527 0.4662678035580903
0.4698028778655419 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 796.0;1091.0;796.0;348.0;1091.0;796.0;348.0;460.0;1191.0;1091.0;1291.0;1091.0;796.0;808.0;1091.0;796.0;1091.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:C(=[C])([C])C(=O)[O];95.0487:[C]([C])O[C]C(=[C])[C];97.0653:[C]([C])O[C]C(=[C])[C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];111.0809:[C]([C])[C]O[C]C(=[C])[C];111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C]O[C]C(=[C])[C];129.0901:[C]([C])[C]OC(C(=[C])[C])=O;153.1277:[C]([C])[C][C][C][C]O[C]C(=[C])[C];167.1448:[C]([C])[C][C][C][C][C]O[C]C(=[C])[C];183.1753:[C]([C])[C][C][C][C][C][C]O[C]C(=[C])[C];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C]O[C] 254.2245802 CNP0079997 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H12O-H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H25O]+ UHFFFAOYSA GMSCBRSQMRDRCD 356.73890540447525 55.0546_334.4;69.0704_360.5;71.0847_178.1;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;97.0653_286.7;97.1009_564.7;99.0818_173.7;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 18 46 1152 1152_CNP0079997 0.7052379916518914
0.4573947798873778 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 696.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;808.0;1191.0;708.0;348.0;808.0;1303.0;1103.0;708.0;1203.0;360.0;696.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])C(=[C][C])[C]=O;97.0653:[C]([C])C(=[C][C])[C]=O;97.1009:[C]([C])[C][C]=[C][C][C];99.0818:[C]([C])[C]([C][C])[C][O];107.0859:[C]([C])[C][C]=C([C][C])[C];109.1012:[C]([C])[C][C]=C([C][C])[C];111.0809:[C]([C])C(=[C][C][C])[C]=O;111.1166:[C]([C])[C][C]=C([C][C])[C];125.0957:[C]([C])[C][C]=C([C][C])[C]=O;129.0901:[C]([C])[C]([C][C])[C]O[C]=O;183.1753:[C]([C])[C][C]=C([C][C])[C]O[C][C][C][C];197.1882:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H8O-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H10O]+H+;111.1166:[C8H13+H]+H+;125.0957:[C8H13O]+;129.0901:[C7H12O2]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA QSJFUJOBLOPMJZ 347.31697229288505 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;183.1753_195.5;197.1882_195.5 19 46 1152 1152_CNP0288341 0.5978238513255161
1.0 InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3 348.0;1172.0;696.0;1455.0;348.0;808.0;712.0;708.0;896.0;1385.0 2 83.0482:C(=[C])=[C][C]([C])[O];87.0447:[C]([C])C(=O)O[C];109.0654:C(#[C])[C]=C=[C][C]([C])[O];111.0806:[C]([C])=C=[C][C]([C][C])[O];115.0743:[C]([C][C][C])C(=O)O[C];116.0769:[C]([C][C]([C])[O])[C]O[C];125.0605:C(=[C])=[C][C]([C][C][C]=O)[O];129.0537:[C]([C][C]([C])[O])C(=O)O[C];137.0603:C(=[C])=[C][C][C][C]C(=O)O[C];146.0612:C(#[C])C#C[C]=C=[C][C]([C][C])[O] 204.078644244 CNP0251700 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H7O2]+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;116.0769:[C6H10O2+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H10O3-H]+;137.0603:[C8H9O2]+;146.0612:[C10H9O]+H+ UHFFFAOYSA JTZDCGBXBVCDGU 131.14328496488557 83.0482_67.0;87.0447_48.8;109.0654_55.6;111.0806_59.0;115.0743_70.4;116.0769_62.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4 10 47 1029 1029_CNP0251700 0.9988417678841086
0.917977561804463 InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3 1056.0;1639.0;808.0;1672.0;708.0;696.0;1772.0;696.0;1672.0;1932.0;2132.0 2 83.0482:C([C])([C]([C])[C])=O;87.0447:C([C])([C]([C])[O])=O;91.0538:[c]1[c][c]c([C])[c][c]1;109.0654:C([C])([C]([C])[C][c][c])=O;111.0806:C([C])([C]([C])[C][c][c])=O;115.0743:[C]([C])C([C])([C])O[C]=O;125.0605:c1([c])[C][C]([C])OC([c]1)=O;129.0537:C([C])(C([C])([C])O[C]=O)=O;137.0603:[c]([c])c1[c][C][C]([C])OC1=O;146.0612:[c]1[c][c]c([C][C]([C])[C]=O)[c][c]1;149.0245:c1([c])[C]C([C])([C]=O)OC([c]1)=O 204.078644244 CNP0286459 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA IINYZTCAHWRWNY 120.38659297909354 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 11 47 1029 1029_CNP0286459 0.9918118901859662
0.9159222161289472 InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15) 348.0;796.0;1672.0;896.0;612.0;1772.0;448.0;1672.0;1772.0 2 83.0482:C([C])(C(=[C])[C])=O;87.0447:[C](=[C])[C]C(=O)[O];91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:[c]([c])[c][C]=[C]C([C])=O;125.0605:[c]([c])[c][C]=[C][C]C(=O)[O];129.0537:C([C])(C(=[C])[C]C(=O)[O])=O;137.0603:[c]([c])c([c])[C]=[C][C]C(=O)[O];146.0612:[c]1[c][c][c]c([c]1)[C]=[C]C([C])=O;149.0245:[c]([c])[c][C]=C([C]C(=O)[O])[C]=O 204.078644244 CNP0051082 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H6]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA BNQYXFAVUMPZFG 120.11704819546802 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0051082 0.9923394973889047
0.890003136191607 InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3 1056.0;1056.0;1672.0;708.0;696.0;1772.0;448.0;1672.0;1932.0;2132.0 2 83.0482:C([C])([C][C][C])=O;87.0447:C([C])([C]([C])[O])=O;91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:C([C])([C][C][C][c][c])=O;111.0806:C([C])([C][C][C][c][c])=O;125.0605:[c]([c])[c][C]1[C][C]OC1=O;129.0537:C([C])([C]1[C][C]C(=O)O1)=O;137.0603:[c]([c])c([c])[C]1[C][C]OC1=O;146.0612:[c]1[c][c][c]c([c]1)[C][C][C][C]=O;149.0245:[c]([c])[c][C]1[C][C]([C]=O)OC1=O 204.078644244 CNP0212523 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MQUNWUCIENKGJI 116.71793490921776 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0212523 0.9888069676989824
0.8854504540425588 InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3 1056.0;1639.0;808.0;1572.0;1156.0;1520.0;1932.0;696.0;1784.0;1932.0;2132.0 2 83.0482:[C]([C])[C]([C]=[C])[O];87.0447:[C]([C])([C]=[C][O])[O];91.0538:[c]1[c][c]c([c][c]1)[C];109.0654:[C]([C])[C]([C]=[C][c][c])[O];111.0806:[C]([C])[C]([C]=[C][c][c])[O];115.0743:[C]([C])[C]([C]=[C]O[C])[O];125.0605:[C]([C])[C]([C]=C([c][c])[O])[O];129.0537:[C]([C])[C]([C]=[C]O[C]=O)[O];137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[c]1[c][c]c([c][c]1)[C]=[C][C]([C])[O];149.0245:[c]([c])c1[c]C(=[C][C][O])OC1=O 204.078644244 CNP0277142 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA RAGLCXMIVOLFJJ 116.1208812167906 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 11 47 1029 1029_CNP0277142 0.9945347769481571
0.8578793295837487 InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14) 808.0;1639.0;1044.0;1684.0;1060.0;2384.0;696.0;1784.0;1572.0;2120.0 2 83.0482:[C](=[C])[C][C]O[C];91.0538:[c]1[c][c]c([C])[c][c]1;109.0654:[c]([c][c])[c][c][C]O[C];111.0806:[c]([c])c([c])[C]([C])O[C];115.0743:C(=[C])([C][C]O[C])[C][O];125.0605:[c]([c])[c][C]=C([C])C(=O)[O];129.0537:C(=[C])([C][C]O[C])C(=O)[O];137.0603:[c]1[C]=C([C][C]([c]1)O[C])[C]=O;146.0612:[c]1[c][c]c2[C]=[C][C][C](c2[c]1)[O];149.0245:c1([c])[C]=C([C][C]([c]1)[O])C(=O)[O] 204.078644244 CNP0104736 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MFOLLHFXHIMCQW 112.50511338508652 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0104736 0.9855822169342889
0.820577033805388 InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15) 348.0;1555.0;696.0;808.0;808.0;612.0;1297.0;896.0 2 83.0482:C(=[C])=[C][C]([C])[O];87.0447:[C]([C][C])C(=O)[O];109.0654:C(#[C])[C]=C=[C][C]([C])[O];115.0743:[C](=[C])[C]([C][C][C][O])[O];125.0605:C(=[C])=[C][C][C][C]C(=O)[O];129.0537:[C](=[C])[C]([C][C]C(=O)[O])[O];137.0603:[C]([C])=C=[C][C][C][C]C(=O)[O];146.0612:C([C])#CC#C[C]=C=[C][C]([C])[O] 204.078644244 CNP0252443 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;109.0654:[C7H6O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA JBHZDNMPKRGXNW 107.61316777998054 83.0482_67.0;87.0447_48.8;109.0654_55.6;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4 8 47 1029 1029_CNP0252443 0.9775907253396688
0.7561042444274485 InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3 1044.0;2384.0;808.0;808.0;1156.0;1224.0;1651.0;896.0;1784.0;2144.0 2 83.0482:C(=[C])([C])[C][C][O];87.0447:[C](=[C])[C]([C][O])[O];91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:C(=[C])([C])[C]1[C][c][c]O1;111.0806:C(=[C])([C])[C][C]([c][c])[O];115.0743:C(=[C])([C])[C]([C][O])O[c];125.0605:C(=[C])([C])[C]1[C]([c][c]O1)[O];137.0603:[c]1[c][c][c]c2c1O[C][C]2[O];146.0612:[c]1[c][c][c][c]c1O[C]C(=[C])[C];149.0245:[c]1[c]c([c]c(c1[O])[C][O])[C]=O 204.078644244 CNP0204712 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA UMQLEWQTCIYWDC 99.15799439010836 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0204712 0.9790723174021212
0.7485772439750837 InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3 1144.0;2396.0;808.0;708.0;1156.0;1224.0;1651.0;1224.0;1920.0;2020.0 2 83.0482:[C]([C][C]([C])[C])=O;87.0447:[C]([C][C]([C])[O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c]([c])c([c])O[C]([C])[C];111.0806:c([c])([c])OC([C])([C])[C];115.0743:C([C]C([C])([C])[O])([c])=O;125.0605:C1([C]C([C])([C])O[c][c]1)=O;137.0603:C1([C]C([C])([C])Oc([c])[c]1)=O;146.0612:[c]1[c][c][c][c]c1OC([C])([C])[C];149.0245:[c]1[c]c([c]c([C]=O)c1[O])[C]=O 204.078644244 CNP0270953 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H11O-H]+;149.0245:[C8H4O3]+H+ UHFFFAOYSA PVXPKUDFWXXKME 98.17087882485308 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0270953 0.9748341567645935
0.7456489473223424 InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;2384.0;708.0;1584.0;2384.0 2 83.0482:[C]([C])Oc([c])[c];91.0538:c([C])([c])c([c])[c][c];109.0654:[C]([C])Oc([c][c])[c][c];111.0806:[C]([C])Oc([c][c][c])[c];125.0605:[C]([C])Oc([c][c])[c][c]o;129.0537:[C]([C])O[c][c][c]oc=O;137.0603:[C]([C])Oc1[c][c][c]c([c]1)o;146.0612:[c]1[c]c([c][c]c1c([C])[c])O[C];149.0245:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0396412 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NKRISXMDKXBVRJ 97.7868523824609 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0396412 1.0
0.7387819030836802 InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2 696.0;1056.0;2396.0;1508.0;1324.0;808.0;1772.0;1224.0;448.0;1772.0 2 83.0482:[C]([C])[C]=[C][C][O];87.0447:[C]([C])C(=O)O[C];91.0538:[c]1[c][c][c][c]c1[C];95.0845:[c]([c][c])c([C][C])[c];109.0654:[c]1[c][c]c([c]c1[C])[O];111.0806:[C][C]c([c])[c]c([c])[O];125.0605:[C]([C][c])C1=[C][C]OC1=O;137.0603:[C]([C][c][c])C1=[C][C]OC1=O;146.0612:[c]1[c][c]c([c]c1[C][C][C]=[C])[O];149.0245:[C]([C][c][c]c([c])[O])[C]C(=O)[O] 204.078644244 CNP0091210 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H10O]+;149.0245:[C8H7O3-2H]+ UHFFFAOYSA SNAMPGKXBVNYLM 96.88628564300356 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0091210 0.9724416881297709
0.7124915271829823 InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3 1944.0;708.0;1504.0;696.0;1572.0;1268.0;1672.0;1072.0;2132.0 2 83.0482:[C](=[C])[C]1[C]([C])O1;87.0447:[C]1([C])[C](O[C])O1;91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:[C]=[C]c([c])c([C])[c][O];125.0605:[C](=[C])C1([C]([C])O1)O[C][c];129.0537:[C]1([C])[C](O[C][c][c][O])O1;137.0603:[c]1[c][c]c(c([C][O])c1[C])[O];146.0612:[c]([c])c([C]=[C][C]1[C]([C])O1)[c][C];149.0245:[c]1[c][c]c(c([C]O[C][O])[c]1)[O] 204.078644244 CNP0366696 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA OTIAMLFJMRYJPA 93.43847938442435 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0366696 0.9711773737714131
0.7117377591317706 InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3 360.0;2098.0;1572.0;1324.0;1355.0;2167.0;2779.0;1684.0;1936.0 2 83.0482:[C]([C])O[C][c][c];87.0447:C([C])(=O)O[C][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[c][c]c([C])[c][c]o[c];125.0605:[C]([C])O[C]c1[c]o[c][c]1;129.0537:C([C])(=O)O[C]c([c]o)[c];137.0603:[c]([C])[c]c1[c]c([C][O])[c]o1;146.0612:[c]1[c]c([C])[c]c2c1c([C])[c]o2;149.0245:c1([C]O[C]=O)[c]oc([c])c1[c] 204.078644244 CNP0104795 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NEXKHBCOINCRPZ 93.33962776608688 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0104795 0.9686006965689175
0.6991145040302089 InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3 1060.0;696.0;1044.0;1656.0;1856.0;1756.0;1060.0;1044.0;1144.0 2 83.0482:[C](=[C])C([C][C])=O;91.0538:[C]([C])[C]([C])C([C])=[C];95.0845:[C]([C])[C]([C])C([C])=[C];109.0654:[C](=[C])C([C]([C])[C][C])=O;111.0806:[C](=[C])C([C]([C])[C][C])=O;125.0605:[C]([C])([C]=O)[C]([C])[C]=[C][O];137.0603:C1([C])=[C]C(C(=[C][C]1[C])[O])=O;146.0612:[C]1=[C]C(=[C])C([C])([C])[C]([C])C1=O;149.0245:[C](=[C][C]=[C]C(C(=[C])[O])=O)[C]=O 204.078644244 CNP0141230 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H9-2H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H11O-H]+;149.0245:[C8H5O3]+ UHFFFAOYSA VLCRZPUGQUYCEU 91.68417262511832 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0141230 0.9624356704229258
0.6944852190230315 InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;2032.0;1572.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=[C]OC([c])=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c][c][c]c([c]1)[O];149.0245:[c]1[c][c]c(c2c1[C]OC2=O)[O] 204.078644244 CNP0111291 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA XLFDJKJEYMKLJX 91.0770729822384 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0111291 0.9749452218025334
0.6944852190230315 InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;1572.0;2032.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=C([c])O[C]=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c][c][c][c]c1[O];149.0245:[c]1[c][c]c(c2c1C(=O)O[C]2)[O] 204.078644244 CNP0264121 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA FCZPMYNMCGYTCA 91.0770729822384 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0264121 0.9748616698469088
0.693996532811757 InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1520.0;2032.0;2284.0 2 83.0482:c([C])([c]O[C])[c];91.0538:[c]1[c][c][c][c]c1[C];109.0654:[c]([C])c([c][c][c])O[C];111.0806:[c]([C])[c]c([c][C])O[C];125.0605:[c]([C])c([c]c([c])o)O[C];129.0537:c([C])([c]O[C])c(=O)o[c];137.0603:[c]1[c][c]c(c([c]1)[c]O[C])o;146.0612:[c]1[c][c][c]c([c]1)c([c][C])O[C];149.0245:[c]([c])c1[c]c([c]c(=O)o1)O[C] 204.078644244 CNP0290315 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA XGEYOGHILMHPDG 91.0129850671748 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0290315 0.990549459875806
0.692424025764457 InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3 1056.0;1451.0;1572.0;708.0;2032.0;2396.0;1532.0;2032.0;2384.0 2 83.0482:[C]([C])O[c][c][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C]([C])Oc([c])c([c])[c];111.0806:[C]([C])Oc([c])[c][c][c];125.0605:[C]([C])Oc([c])c([c])[c]o;129.0537:[C]([C])Oc([c]c(=O)o)[c];137.0603:[c]1[c]c([C])[c]c(c1[c][O])o;146.0612:[c]1[c]c([C])[c][c]c1c([c])O[C];149.0245:c1([c])c([c]c(=O)oc1[c])O[C] 204.078644244 CNP0344251 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA UQNGBKYOCBSSOA 90.80676132736146 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0344251 0.9908415086509172
0.6911787155655713 InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1532.0;2032.0;2548.0 2 83.0482:[C]([C])O[c][c][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C]([C])Oc([c])[c][c][c];111.0806:[C]([C])O[c][c][c][c][C];125.0605:[C]([C])Oc([c])[c]c([c])o;129.0537:[C]([C])O[c][c]c(=O)o[c];137.0603:[c]1[c]c([C])[c]c(c1o)[c][O];146.0612:[c]1[c]c([C])[c]c([c]1)c([c])O[C];149.0245:c1([c])c([c])oc([c]c1O[C])=O 204.078644244 CNP0155325 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA UWYBUCACTOISFA 90.6434472570793 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0155325 0.9895911198061265
0.6906127025057941 InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1520.0;2032.0;2648.0 2 83.0482:c([C])([c]O[C])[c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[c]([C])c([c][c][c])O[C];111.0806:c([C])([c])[c][c][c]O[C];125.0605:[c]([C])c([c]c([c])o)O[C];129.0537:c([C])([c]O[C])c(=O)o[c];137.0603:[c]1[c][c][c]c(c1o)[c]O[C];146.0612:[c]1[c][c][c]c([c]1)c([c][C])O[C];149.0245:c1([c])c([c])oc([c]c1O[C])=O 204.078644244 CNP0036401 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA FUBFYCNQPDAEKI 90.5692184450871 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0036401 0.9894650413352222
0.6846568889468536 InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;2032.0;2184.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=[C]OC([c])=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c]c([c][c][c]1)[O];149.0245:[c]1[c]c([c]c2c1C(=O)O[C]2)[O] 204.078644244 CNP0297169 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA NRENRLOUWSVYIA 89.78815349032924 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0297169 0.9741180120346098
0.680561479037326 InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3 1056.0;2396.0;1324.0;1044.0;2196.0;1532.0;1156.0;1324.0;1224.0 2 83.0482:[C]([C])[C]O[c][c];91.0538:[c]1[c]c([c])[c][c][c]1;109.0654:[C]([C])[C]Oc([c][c])[c];111.0806:[C]([C])[C]Oc([c][c])[c];115.0743:[C]([C])[C]O[c][c][c]o;125.0605:[C]([C])[C]Oc([c])[c][c]o;137.0603:[c]1[c][c]c([c]c1O[C][C])o;146.0612:[c]1[c]c([c][c])[c][c]c1O[C][C];149.0245:[c]1[c][c]c([c]c1O[C])oc=O 204.078644244 CNP0407292 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H10O-H]+;111.0806:[C7H10O]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA FCCCOTWGEKNZMI 89.25106798151604 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0407292 0.9794553666102352
0.6782587823344054 InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3 1324.0;1303.0;1455.0;1584.0;1784.0;1572.0;2298.0;1224.0;1572.0;1672.0 2 83.0482:[C]([C])O[C][c][c];87.0447:[c]([C][O])[c]o[c];91.0538:[c]1[c]c([C])c([c])-[c]1;109.0654:[C]([C])O[C][c][c][c][c];111.0806:[C]([C])O[C][c][c][c][c];115.0743:[C]([C])O[C][c][c]o[c];125.0605:[C]([C])O[C][c][c]o[c][c];137.0603:[C]([C])O[C]c1[c]o[c][c]-[c]1;146.0612:[c]1[c]c([C])c-2[c]o[c]c([C])c12;149.0245:[c]([C]=O)c-1[c]o[c]c([C][O])[c]1 204.078644244 CNP0223210 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;115.0743:[C6H9O2+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA VQSGSHVNMAGNDE 88.94908477161722 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0223210 0.9614737703134254
0.6723162061871468 InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3 1528.0;1680.0;1504.0;696.0;1920.0;1932.0;2032.0;1224.0;1944.0 2 83.0482:[C](=[C])[C]([C][C])[O];87.0447:[C]1([C])[C]O[C]O1;91.0538:[c]([c][c])[c][C]=[C][C];109.0654:[C](=[C][c][c])[C]([C][C])[O];125.0605:[C](=[C])[C]O[C]([c])O[C][C];129.0537:[C]([C])O[C]([c]c([c])[O])[O];137.0603:[C]1=[C][c][c][C]2O[C]([C])[C]1O2;146.0612:[c]1[c][c]c(c(c1[C]=[C][C])[C])[O];149.0245:[c]1[c][c]c(c([c]1)[C]([O])O[C])[O] 204.078644244 CNP0230609 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MQNPAODYALMZAI 88.16975581451176 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0230609 0.9663443840283468
0.6720728170512031 InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;1936.0;708.0;1584.0;2384.0 2 83.0482:[C]([C])[c]c([c])[O];91.0538:c([C])([c])c([c])[c][c];95.0845:[C]([C])[c][c][c][c][C];109.0654:[C]([C])c([c])c([c][c])[O];111.0806:[C]([C])c([c][c])c([c])[O];125.0605:[C]([C])c([c])c([c][c]o)[O];137.0603:[C]([C])c1[c][c]c([c]c1[O])o;146.0612:c([C])([c])c1[c]c([C])c([c][c]1)[O];149.0245:c1([C])[c][c]c([c]c1[O])oc=O 204.078644244 CNP0198875 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA QHDTWGXIYHPUKI 88.13783696369934 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0198875 0.9826482867733217
0.6596363864549596 InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 1672.0;1784.0;1672.0;1324.0;2261.0;1672.0;1324.0;1772.0;2036.0 2 83.0482:[c]([c])c([c][C])[O];87.0447:[c]([C][O])c([c])[O];91.0538:C(#CC(=[C])[C])[c][c];109.0654:C(#C[C][C])[c][c][C][O];125.0605:[c]([c])c(c([C][O])[c][C])[O];129.0537:[c]([c][c][O])c([c][C][O])[O];137.0603:C(#C[C]=[C])c([c][C][O])[c][O];146.0612:C(#CC(=[C])[C])[c][c]c([c][c])[O];149.0245:C(#[C])c(c([C][O])c([c])[O])[c][O] 204.078644244 CNP0112877 C12H12O3 83.0482:[C5H4O+2H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA PWAULXVZWSFORA 86.50688260207015 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0112877 0.9594899734474113
0.6549777352068243 InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2 820.0;1920.0;1416.0;2032.0;1932.0;1616.0;2120.0;1616.0;1324.0;2020.0 2 83.0482:[C][C][C]C([c])=O;87.0447:[C]([C]O[c][c])[O];91.0538:c1([C])[c][c][c][c][c]1;95.0845:[C]([C][C])c([c])[c][c];109.0654:[C]1[C][C]C(c([c])[c]1)=O;111.0806:[C]([C][C])[c][c][c]O[C];125.0605:[C]([C])[c][c][c]O[C][C][O];137.0603:[C]([C])c1[c]c(c([c][c]1)[O])[O];146.0612:[C]1[C][C]C(c2[c][c][c][c]c12)=O;149.0245:c1([C])[c]c(c([c]c1[C]=O)[O])[O] 204.078644244 CNP0200814 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA HROJNZXITRNBCB 85.89593177388393 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0200814 0.9617637968575148
0.6512704532331928 InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15) 348.0;448.0;448.0;448.0;896.0;937.0;1191.0 2 83.0482:[C](=[C])[C](C#[C])[O];87.0447:[C](=[C])[C]C(=O)[O];91.0538:[C](C#CC#[C])[C]=[C];109.0654:[C](C#[C])[C]=[C][C][C][O];125.0605:[C](C#[C])[C]=[C][C]C(=O)[O];137.0603:[C](C#C[C])[C]=[C][C]C(=O)[O];146.0612:[C](=[C])[C](C#CC#C[C][C]=[C])[O] 204.078644244 CNP0388141 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA KGYQVRFIVASXSR 85.40974663757078 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0388141 0.955784049241618
0.650615730038822 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 1056.0;1156.0;960.0;2032.0;1572.0;1936.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[c][c]c=O;91.0538:[C]([C])[C]c([c])[c][c];95.0845:[C]([C])[C][c][c][c][c];109.0654:[C]([C])[C]c([c])[c][c]o;111.0806:[C]([C])[C]c([c])[c][c]o;125.0605:[C]([C])[C][c][c]c(=O)o[c];137.0603:[C]([C])[C]c1[c]c(=O)o[c][c]1;146.0612:[C]([C])c([c])c1[c][c]c([c][c]1)[O];149.0245:[c]1[c]c([c]c([c]1)oc([c])=O)[O] 204.078644244 CNP0175046 C12H12O3 83.0482:[C5H5O+H]+H+;91.0538:[C7H8-H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA GQJVOVBBBZRUBH 85.32388408711829 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0175046 0.975004223151078
0.6472646288896297 InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3 1268.0;808.0;972.0;1932.0;2044.0;1684.0;1932.0;1224.0;1672.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[C](=[C][c][c])[C]([C])[C];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C])C([C])([C])O[c][c];125.0605:[c]([c][c]O[C])O[C]([C])[C];137.0603:[C](=[C])C([C])([C])O[c][c][c][O];146.0612:[C]1=[C]c2[c][c][c][c]c2O[C]1[C];149.0245:c1([C])[c]c2c([c]c1[O])O[C]O2 204.078644244 CNP0281488 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA KOSABCBYTYWFGL 84.8844096741636 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0281488 0.9628636668276993
0.6470562322678806 InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3 908.0;1324.0;1584.0;696.0;1324.0;1144.0;1672.0;1572.0;1672.0 2 83.0482:[c]([C])[c][c][C]=O;87.0447:[C]([C][C]O[C])=O;91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c])[c][c][C]O[C];111.0806:c([C])([c])[c][c][C]O[C];125.0605:c1([c])[C]([C]C([c]1)=O)O[C];137.0603:[c][c]c1[C]([C]C([c]1)=O)O[C];146.0612:c1([C])[c][c]c2c([c]1)[C][C]C2=O;149.0245:c([c])([C]=O)c1[c][C]([C]C1=O)[O] 204.078644244 CNP0173524 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA VNNRAAJVRAAXSH 84.85707985661185 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0173524 0.9618217220042914
0.6434576267902358 InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3 1056.0;708.0;796.0;2396.0;2296.0;1268.0;2384.0;1324.0;2032.0 2 83.0482:[c]([C])c([C])c=O;87.0447:c([C])([c][O])[c]o;91.0538:[c]1[c][c][c]c([C])[c]1;95.0845:[c][c][c]c([C])[c][C];109.0654:c([C])([c][C])c([c])[c]o;125.0605:c([C])(c([C])c(=O)o)[c][c];137.0603:c1([C])c([C])c(=O)o[c]c1[c];146.0612:[c]1[c]c([c][c][C])[c]c([C])c1[O];149.0245:[c]1[c][c]c(c([C])c1[O])oc=O 204.078644244 CNP0366014 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA GNBLUSRSAGXTJN 84.38514691298087 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0366014 0.9803569117593244
0.6412943117355276 InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3 1156.0;708.0;2132.0;1520.0;1324.0;1268.0;708.0;1920.0;2120.0 2 83.0482:[C]([C])=[C]C([C])=O;87.0447:C([C])([C][C][O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:C([C])(=[C])O[C]([C])[c][c];111.0806:C([C])(=[C])O[C]([C])[c][c];125.0605:C1([C])=[C]C([C][C]([c])O1)=O;137.0603:[c]1[c]c([c][c]c1[O])[C]([C])[O];146.0612:[c]1[c]c([c][c][c]1)[C]OC([C])=[C];149.0245:[c]([c][c][C]([C][C]=O)[O])c([c])[O] 204.078644244 CNP0367597 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H7O3-2H]+ UHFFFAOYSA STTXNQGVHWYOHI 84.10144267029246 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0367597 0.960314563375139
0.6397205174732963 InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3 360.0;448.0;612.0;448.0;908.0;937.0;1191.0 2 83.0482:C(#[C])[C]=[C][C][O];87.0447:[C]([C])OC([C])=O;91.0538:C(C#[C])#C[C]=[C][C];109.0654:C(#[C])[C]=[C][C]O[C][C];125.0605:C(#[C])[C]=[C][C]OC([C])=O;137.0603:C([C])#C[C]=[C][C]OC([C])=O;146.0612:C(C#C[C]=[C][C][O])#C[C]=[C][C] 204.078644244 CNP0114163 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA GIGGXKLEONLSKG 83.89505012088455 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0114163 0.9543018769406946
0.6367552164613762 InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3 1056.0;708.0;796.0;2396.0;2284.0;1932.0;2384.0;1324.0;1836.0 2 83.0482:[c]([C])c([C])c=O;87.0447:[c]([c][c]o)O[C];91.0538:c([C])([c][C])c([c])[c];95.0845:[c]([c])[c]c([C])[c][C];109.0654:[c]([c][c]O[C])[c][c][C];125.0605:[c]([C])c([C])c(=O)o[c][c];137.0603:c1([C])c([C])c(=O)o[c]c1[c];146.0612:[c]1[c]c([c][c]c1[c][c][C])O[C];149.0245:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0398471 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H7]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA JDNSAFIIOVPTOF 83.50617080527165 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0398471 0.9875843016810059
0.633944146850681 InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;708.0;1584.0;1936.0 2 83.0482:[C]([C])Oc([c])[c];91.0538:c([C])([c])c([c])[c][c];109.0654:[C]([C])Oc([c][c][c])[c];111.0806:[C]([C])O[c][c][c][c][C];125.0605:[C]([C])Oc([c][c][c]o)[c];137.0603:[C]([C])Oc1[c][c]c([c][c]1)o;146.0612:[c]1[c]c([c]c(c([C])[c])[c]1)O[C];149.0245:[c]1[c]c([c][c]c1oc=O)O[C] 204.078644244 CNP0063284 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA CAJUPFPBROFVEL 83.13751790226013 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0063284 0.9774174526953475
0.6290229760195121 InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3 1684.0;1224.0;1584.0;1324.0;2448.0;1784.0;2648.0;1324.0;2548.0 2 83.0482:c([C])([c])[c][c][O];87.0447:c([c])([c]O[C])[O];91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c][c][c])[c][c][O];125.0605:[c]([C])[c]c([c][c]O[C])[O];129.0537:c([c])(c([c][c][O])O[C])[O];137.0603:[c]1[c]c([c])[c]c(c1[O])O[C];146.0612:c1([C])[c]c([c])c([c][c]1)[c]O[C];149.0245:[c]1[c]c([c])c([c][O])c(c1[O])[O] 204.078644244 CNP0333045 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA DBTACUKZKRPCNL 82.49213939358725 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0333045 0.9640850677850396
0.6266083177124397 InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3 1944.0;708.0;808.0;2396.0;2296.0;1268.0;1324.0;2144.0;2284.0 2 83.0482:C([C])([C])=[C][C]=O;87.0447:c([C])([c][O])[c][O];91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:C([C])([C])=[C]C([c][c])=O;111.0806:C([C])([C])=[C]O[c][c][C];125.0605:C([C])([C])=C(C([c][c])=O)[O];137.0603:C([C])([C])=C1C(c([c])[c]O1)=O;146.0612:C([C])([C])=[C]C(c([c])[c][c][C])=O;149.0245:[c]1[c]c([C]=O)c(c([C])c1[O])[O] 204.078644244 CNP0302808 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA JGXZTJOAESABNX 82.17547317113004 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0302808 0.9589635476310595
0.6192541487235085 InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14) 896.0;808.0;808.0;1256.0;2144.0;1651.0;1224.0;2284.0 2 83.0482:C(=[C])([C])[C]([C])[O];91.0538:[c]1[c][c][c]c([C])[c]1;95.0845:C(=[C])([C])[C][C][c][c];109.0654:C(=[C])([C])[C]1[C][c][c]O1;111.0806:C(=[C])([C])[C]([C])O[c][c];137.0603:[c]1[c]c([c]c([C])c1[O])[C][O];146.0612:[c]1[c][c][c]c2[C][C]([C]=[C])Oc12;149.0245:[c]1[c]c([c]c([C])c1[O])C(=O)[O] 204.078644244 CNP0235748 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA PDOQMNZGRZWFOX 81.2110232917347 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0235748 0.9638591882972573
0.6119746503477363 InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3 1156.0;1224.0;1056.0;2396.0;1584.0;1268.0;708.0;1572.0 2 83.0482:[c]([C])[c][c]O[C];87.0447:[c]([c][c]o)O[C];91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c]c([c])O[C])[c];125.0605:[c]([C])[c]c([c][c]o)O[C];137.0603:c1([C])[c]c([c]c([c]1)o)O[C];146.0612:c1([C])[c][c][c]c([c]1)oc([C])[c];149.0245:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0195673 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA OEHFEOYDZHWBEM 80.25636596183939 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0195673 0.9746090268038919
0.5951586228469098 InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14) 796.0;808.0;972.0;2032.0;2144.0;2196.0;1224.0;1936.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[c][c][c][c][c][C]=[C];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[c]([c])[c]OC([C])([C])[C];137.0603:[C](=[C][c][c]C(=O)[O])[C]([C])[C];146.0612:[c]1[c][c]c2c([C]=[C][C]([C])O2)[c]1;149.0245:[c]1[c][c]c(c([C])c1C(=O)[O])[O] 204.078644244 CNP0211793 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;137.0603:[C8H9O2]+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NIJGYQOZSCMMDG 78.05105687532114 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0211793 0.9620602361114324
0.5813856000767271 InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3 896.0;2384.0;808.0;972.0;1224.0;1520.0;1224.0;1784.0;2144.0 2 83.0482:[C](=[C])[C]([C])[C][O];87.0447:C([C])([C])([C][O])[O];91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C][c][c])[C]([C])[C][O];115.0743:[c]([c])[c]O[C]([C])[C][O];125.0605:[C]1=[C][c][c]OC1([C])[C][O];137.0603:[C]1=[C][c]c([c])OC1([C])[C][O];146.0612:[c]1[c][c][c]c2[C]=[C][C]([C])Oc12 204.078644244 CNP0290174 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H7O2]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA UNLCPKHCCDBTTN 76.24481742534323 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4 9 47 1029 1029_CNP0290174 0.9601648247619639
0.5812793220592773 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;1324.0;2448.0;2548.0;1324.0;2548.0 2 83.0482:[c][c][c][c]O[C];87.0447:c([c])([c]O[C])[O];109.0654:[c]([c][c][c]O[C])[c][c];125.0605:[c]([c])c([c][c]O[C])O[C];129.0537:[c]([c]O[C])c([c][O])O[C];137.0603:[c]1[c]c([c])[c]c(c1[O])O[C];146.0612:[c]1[c][c][c]c(c1[c][c])[c]O[C];149.0245:[c]1[c][c]c([c][O])c(c1[O])O[C] 204.078644244 CNP0204663 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA LBRYEFANWPVRTK 76.2308797770153 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0204663 0.9596396846786988
0.5765068755726559 InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14) 348.0;2548.0;1572.0;2298.0;1803.0;2548.0;2067.0;1967.0 2 83.0482:[c]([C])[c][c]o[c];87.0447:[c]([C][C][O])[c]o;91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:c([C])([c][c][C])[c][c]o;125.0605:c([C])([c])[c][c][C]C(=O)[O];137.0603:[c]([C])c1c([C][C][O])[c]o[c]1;146.0612:c1([C])[c]c([C])c2[c][c]oc2[c]1;149.0245:[c][c]c1[c]c([C]C(=O)[O])[c]o1 204.078644244 CNP0278410 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA AQIAZHNIQWVFEH 75.60500546744063 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0278410 0.9528693008266274
0.5754668711644622 InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3 1572.0;1772.0;712.0;1324.0;1772.0;896.0;1772.0 2 83.0482:[C](=[C])[c][c][c][O];91.0538:[C]([C])=[C][C]=[C][c][c];109.0654:[C](=[C])[C]=[C][c][c][c][O];125.0605:[C](=[C])[c][c]c([c][c][O])[O];137.0603:[C](=[C])c1[c]c([c]c([c]1)[O])[O];146.0612:[C]([C])=[C][C]=[C]c([c]c([c])[O])[c];149.0245:c1([C])[c]c([c]c(c1[C]=O)[O])[O] 204.078644244 CNP0251480 C12H12O3 83.0482:[C5H4O+2H]+H+;91.0538:[C7H8-H]+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA OCJOUESZDWTZOX 75.46861587297215 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0251480 0.9550286233116237
0.5670199956638393 InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3 1056.0;708.0;796.0;2284.0;1932.0;1324.0;2032.0 2 83.0482:C([C])([C])=[C][C]=O;91.0538:C([C])([C])=[C][c][c][c];109.0654:C([C])([C])=[C][c]c([c])[O];125.0605:C([C])([C])=[C]C(=O)O[c][c];137.0603:C([C])([C])=C1[c]c([c])OC1=O;146.0612:[c]1[c]c([c]c([c]1)[C]=[C][C])O[C];149.0245:[c]1[c]c([c][c]c1O[C]=O)O[C] 204.078644244 CNP0288951 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H7]+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA WOLQUKSJQUNZOM 74.36086487213106 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0288951 0.953439807609278
0.559152348284637 InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15) 612.0;1224.0;1672.0;1772.0;1572.0;1672.0;896.0 2 83.0482:[C](=[C])[C][c][c][O];91.0538:[C](=[C])[C][c][c][c][c];109.0654:[c]1[c][c][c]c([C])c1[O];125.0605:[C](=[C][c][c][c][C])C(=O)[O];137.0603:[C](=[C]c([c])[c][c][C])C(=O)[O];146.0612:[C](=[C])[C]c1[c]c([c][c]c1[O])[C];149.0245:[C](=[C][c][c][c]c([c])[O])C(=O)[O] 204.078644244 CNP0256349 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H7]+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MAYTXVQHJNLZKO 73.32907574987709 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0256349 0.9537100900754658
0.5539575725903144 InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15) 896.0;1572.0;1144.0;1672.0;1244.0;1572.0;1324.0 2 83.0482:[C]([C])([C])C([c])=O;91.0538:c1([C])[c][c][c][c][c]1;109.0654:[C]1([C])[C][c]c([c])C1=O;125.0605:[c]([C])[c]c([c][C])C(=O)[O];137.0603:c([C])([c])[c]c([c][C])C(=O)[O];146.0612:[c]1[c]c2c([C][C]([C])C2=O)[c][c]1;149.0245:[c]1[c]c([c]c([c]1)C(=O)[O])[C]=O 204.078644244 CNP0185451 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H3O3+H]+H+ UHFFFAOYSA ASNYCVAGBSOWNP 72.64781580066789 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0185451 0.950614620434645
0.5536503918143998 InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3 1156.0;708.0;808.0;2396.0;1836.0;1324.0;2020.0 2 83.0482:c([C])([c][C])c=O;87.0447:[c]([c][c]o)O[C];109.0654:[c]([C])c([C])o[c][c][c];125.0605:[c]([C])o[c][c]c([c])O[C];137.0603:c1([C])c([C])o[c]c([c])c1=O;146.0612:[c]1[c][c][c]c([c]1)oc([C])[c][C];149.0245:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0434289 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA SZHIVDBQPBRRLY 72.60753110463638 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0434289 0.968278796311804
0.5447243290363104 InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3 348.0;1324.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:[c]([c])c([c][c])[O];87.0447:[C](=[C])C(=O)O[C];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C](=[C])[c][c][c]c([c])[O];125.0605:[C]([C]=[C][c])=[C]C(=O)O[C];137.0603:[C]([C]=[C][c][c])=[C]C(=O)O[C];146.0612:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C] 204.078644244 CNP0255075 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA FNEKGFUDTMZXKA 71.43693791011495 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0255075 0.9551128259972619
0.5323783476377295 InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) 796.0;808.0;972.0;2032.0;2144.0;1224.0;1672.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[c]([c])[c]c([C]=[C])[c];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C])C([C])([C])O[c][c];146.0612:[c]1[c][c][c]c2[C]=[C][C]([C])Oc12;149.0245:[c]1[c]c([c]c([C])c1[O])C([O])=O 204.078644244 CNP0291328 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA AXICIBPYBONRSP 69.81784535338967 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0291328 0.9561280350100275
0.5238577654298816 InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3 2648.0;1584.0;1455.0;1355.0;1224.0;1903.0;1224.0;1784.0;2679.0 2 83.0482:[c]([c])C([C])([C])[O];87.0447:C([C])([C])([c]o)[O];91.0538:[c]1[c][c][c]c([c])[c]1;109.0654:[c]1[c]c([C]([C])[C])o[c]1;111.0806:[c]([c])[c][c]C([C])([C])[O];115.0743:[c]([c])o[c]C([C])([C])[O];125.0605:[c]1[c]c(C([C])([C])[O])o[c]1;137.0603:[c]1[c]c(C([C])([C])[O])oc1[c];146.0612:[c]([c])c1c([c])[c]c([C]([C])[C])o1 204.078644244 CNP0313897 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H7O2]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H9O+H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H9O]+H+ UHFFFAOYSA AUICRIQYGBSWOB 68.70042821283914 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4 9 47 1029 1029_CNP0313897 0.9481028443811131
0.4843694489770856 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3 908.0;1172.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:C([C])([C]=[C][C])=O;87.0447:C([C])([C]=[C][O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c][c][c][C]=[C]C(=[C])[O];125.0605:[C](=[C][c])C(=[C]C([C])=O)[O];137.0603:[C](=[C][c][c])C(=[C]C([C])=O)[O];146.0612:[c]1[c]c([c][c][c]1)[C]=[C]C(=[C])[O] 204.078644244 CNP0159323 C12H12O3 83.0482:[C5H4O+2H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA IWINXMWZYVGFKC 63.52180067548655 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0159323 0.9478915330582699
0.4819447322480465 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3 908.0;1324.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:[c]([c])c([c][c])[O];87.0447:C([C])([C][C]=O)=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c][c][c][C]=[C]C([C])=O;125.0605:[C](=[C][c])C([C]C([C])=O)=O;137.0603:[C](=[C][c][c])C([C]C([C])=O)=O;146.0612:[c]1[c]c([c][c][c]1)[C]=[C]C([C])=O 204.078644244 CNP0250085 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA ZSEPUIQKPYEGEY 63.20381535853104 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0250085 0.9441033791622366
0.4704154471967547 InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;2648.0;1936.0;1324.0;1936.0 2 83.0482:[c][c][c][c]O[C];87.0447:[c]([c][O])[c]O[C];109.0654:[c]([c])[c]c([c][c])O[C];125.0605:[c]([c])c([c]c([c])[O])O[C];137.0603:[c]1[c]c([c]c([c])c1O[C])[O];146.0612:[c]1[c][c]c([c]c1[c][c][c])O[C];149.0245:[c]1[c]c(c([c]c1[O])[c]O[C])[O] 204.078644244 CNP0261790 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MMBZMGUCDXYLBU 61.691827043608086 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0261790 0.9462282031008683
0.4579075724613388 InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3 1915.0;1224.0;1684.0;1224.0;1324.0;1784.0 2 83.0482:[C](=[C])[c][c]O[C];109.0654:[C](=[C])c([c][c])[c]O[C];125.0605:[C](=[C])c([c]O[C])[c]O[C];137.0603:[C](=[C])c(c([c])O[C])[c]O[C];146.0612:[C](=[C])c1[c][c][c]c([c])c1O[C];149.0245:[c]1[c]c(c([c][c][O])o1)[c]O[C] 204.078644244 CNP0127838 C12H12O3 83.0482:[C5H6O]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H10O2-H]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA DJTVRBJOMCDZFQ 60.05150326287634 83.0482_67.0;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 6 47 1029 1029_CNP0127838 0.9478258722718258
0.425445552717171 InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15) 612.0;1191.0;808.0;1324.0;448.0 2 83.0482:[C]([C]=[C])=[C][C][O];91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:[c]1[c][c][c]c([c]1)[C][O];137.0603:[C]([C]=[C][c][c][c])=[C]C([O])=O;146.0612:[c]1[c][c]c([C]=[C][C])c([c]1)[C][O] 204.078644244 CNP0351460 C12H12O3 83.0482:[C5H5O+H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H7O+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+ UHFFFAOYSA ZARZVGZUTZDJCT 55.79432735703121 83.0482_67.0;91.0538_71.5;109.0654_55.6;137.0603_47.7;146.0612_45.4 5 47 1029 1029_CNP0351460 0.9377394773906609
0.3862253136065856 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;2448.0;1324.0 2 83.0482:[c][c][c][c]O[C];125.0605:c([c])([c]c([c])O[C])O[C];137.0603:[c]1[c]c(c([c])[c]c1O[C])[O];146.0612:[c]1[c][c][c]c([c]1)c([c][c])O[C];149.0245:[c]1[c]c([c]c([c][O])c1O[C])[O] 204.078644244 CNP0306128 C12H12O3 83.0482:[C5H6O]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA RZALGXFYOJDZQD 50.65085636296075 83.0482_67.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 5 47 1029 1029_CNP0306128 0.936646834714168
0.3659925581516547 InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3 1784.0;1224.0;2648.0;1224.0;1324.0;1672.0 2 83.0482:[C](=[C][C][O])[c][c];87.0447:[c]([c]O[C])o[c];109.0654:[C](=[C])c([c])[c][c]O[C];125.0605:[C](=[C][C][O])[c][c][c]O[C];137.0603:[c]1[c]c([c])c(c([c])O[C])o1;146.0612:[C](=[C][C])c([c]c1[c][c]o[c]1)[c] 204.078644244 CNP0197783 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA NMQOOBMDIGBWOU 47.99746634870991 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 6 47 1029 1029_CNP0197783 0.9349436145092269
1.0 InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 1191.0;460.0;1191.0 2 111.0441:[c]1[c][c]oc1[C]O[C];123.0807:[c]1[c][c][c]c([c]1)[C][C][O];125.0585:[c]1[c][c]oc1[C]O[C][C] 216.078644244 CNP0022222 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA QKPSYARWSBJEDY 98.38222359146653 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0022222 1.0
0.89273259102988 InChI=1S/C13H12O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3 460.0;2132.0;1168.0 2 111.0441:[c]1[c]c([c]c([C])o1)=O;123.0807:[c]([c])c([c])[C]O[c][c][C];125.0585:[c][c]c(c([c][C])O[C])=O 216.078644244 CNP0071053 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA LQDVCPYRCOKNMV 87.8290173780909 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0071053 0.936142319376158
0.8868231733491428 InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3 960.0;1684.0;696.0 2 111.0441:[C]([C])[C]=[C][c]oc=O;123.0807:[C]([C])[C]=[C][c][c][c][c][O];125.0585:[C]([C])[C]=[C]c([c])oc=O 216.078644244 CNP0188366 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA QBZHMYUXUVZDQT 87.24763572652925 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0188366 0.9522623784922154
0.8594776325352691 InChI=1S/C13H12O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h3-8,14H,2H2,1H3 960.0;2132.0;696.0 2 111.0441:[C]([C])[C]=[C][c]oc=O;123.0807:[C]([C])[C]=[C]c([c][c][c])o;125.0585:[C]([C])[C]=[C]c([c])oc=O 216.078644244 CNP0267545 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA KIVJBPPONQCANS 84.55732061594915 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0267545 0.943661553632186
0.8232900776714569 InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2 708.0;2132.0;1168.0 2 111.0441:[C]1[C]=[C]C(=O)O[C]1[C];123.0807:[c]([c])c([c])[C]1[C]([C][C])O1;125.0585:[C]([C]=[C][C]=O)[C][C]1[C]O1 216.078644244 CNP0295606 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA GMKNQTQLCWOLSD 80.99710850210911 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0295606 0.8986554140352895
0.8187723547680972 InChI=1S/C13H12O3/c14-9-5-6-11-10(7-9)12(15)13(16-11)8-3-1-2-4-8/h5-7,14H,1-4H2 1404.0;2020.0;708.0 2 111.0441:[C]([C])C([C])=C([C]=O)[O];123.0807:[C]([C])C([C][C])=[C]O[c][c];125.0585:[C]1[C][C]C([C]1)=C([C]=O)[O] 216.078644244 CNP0042150 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA MLCCBUAFUVHHQM 80.55264487730649 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0042150 0.9488906511590206
0.8187723547680972 InChI=1S/C13H12O3/c14-9-5-6-10-11(7-9)16-13(12(10)15)8-3-1-2-4-8/h5-7,14H,1-4H2 1404.0;2020.0;708.0 2 111.0441:[C]([C])C([C])=C([C]=O)[O];123.0807:[C]([C])C([C][C])=[C]O[c][c];125.0585:[C]1[C][C]C([C]1)=C([C]=O)[O] 216.078644244 CNP0116977 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA ZALBXHZLDCZREA 80.55264487730649 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0116977 0.9492261858078691
0.8139083859856866 InChI=1S/C13H12O3/c1-15-12-8-4-5-9-13(12)16-11-7-3-2-6-10(11)14/h2-9,14H,1H3 460.0;460.0 2 111.0441:[c]1[c][c]c(c([c]1)[O])[O];125.0585:[c]1[c][c]c(c([c]1)[O])O[C] 216.078644244 CNP0292808 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OHMCFTVLHBWELH 80.07411681301346 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0292808 0.8863737827930601
0.7952503464246912 InChI=1S/C13H12O3/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h2-8,11,14H,1H3 808.0;2132.0;1256.0 2 111.0441:[C]([C])=[C][C](c([c])o)[O];123.0807:[C]([C])=[C][C]([c][c][c][c])[O];125.0585:[C]([C])=[C][C]c([c])oc=O 216.078644244 CNP0115187 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DOFQFVGUGAGBMD 78.23849739314518 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0115187 0.8920985363017826
0.7952503464246912 InChI=1S/C13H12O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-9,14H,1H3 808.0;2132.0;1256.0 2 111.0441:[C](=[C][C]([C])[O])c([c])o;123.0807:[C](=[C][C]([C])[O])[c][c][c][c];125.0585:[C](=[C][C][C])c([c])oc=O 216.078644244 CNP0304155 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DTXUIAMWHHGGPB 78.23849739314518 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0304155 0.8889569503094679
0.7803707363761583 InChI=1S/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3 808.0;2132.0;1416.0 2 111.0441:[C]([C])[C]1[C](c([c])o)O1;123.0807:[C]([C])[C]1[C]([c][c][c][c])O1;125.0585:[C]([C])[C][C]c([c])oc=O 216.078644244 CNP0238680 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA VNEONZFLGNRQJT 76.77460827039658 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0238680 0.876204454161253
0.778434398658062 InChI=1S/C13H12O3/c14-11(8-5-6-8)7-12-9-3-1-2-4-10(9)13(15)16-12/h1-4,8,12H,5-7H2 808.0;2132.0;1439.0 2 111.0441:[C]1[C][C]1C([C][C][O])=O;123.0807:[C]1[C][C]1C([C][C][c][c])=O;125.0585:[C]1[C][C]1[C][C][C]O[C]=O 216.078644244 CNP0169681 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA XJUVIDFXJHCFCG 76.58410706006624 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0169681 0.8758457315978148
0.7703415577851859 InChI=1S/C13H12O3/c14-11-7-9-13(15)16-12(11)8-6-10-4-2-1-3-5-10/h1-9,11-12,14H 1056.0;2132.0;1168.0 2 111.0441:[C](=[C])[C]([C]([C]=[C])[O])[O];123.0807:[c]([c])c([c])[C]=[C][C][C][O];125.0585:[C](=[C])[C][C]([C]=[C][C]=O)[O] 216.078644244 CNP0078909 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA WTKDFCHQROYLGC 75.78791537982079 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0078909 0.8776871628862553
0.7592512149873726 InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3 1492.0;1404.0;1404.0 2 111.0441:c([C])([c])o[c][c]c=O;123.0807:[C]([C])([C])Oc([c][c][C])[c];125.0585:[C]([C])Oc([c]c([C])o)[c] 216.078644244 CNP0408621 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA FSDVTWRZVXYMTO 74.6968227949803 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0408621 0.8616987552548379
0.7432064720559922 InChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2 348.0;937.0 2 111.0441:C(#[C])[C]=[C][C]([C][O])[O];125.0585:C([C])#C[C]=[C][C]([C][O])[O] 216.078644244 CNP0246888 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA HRBLMIJITJUEFW 73.11830530843764 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0246888 0.8244017853003678
0.7398985847946844 InChI=1S/C13H12O3/c1-7-11(14)6-5-9-8-3-2-4-10(8)13(15)16-12(7)9/h5-6,14H,2-4H2,1H3 708.0;2284.0;2284.0 2 111.0441:[C]1[C][C]c([c]1)c(=O)o;123.0807:[C]([C][C])[c][c][c][c][c][O];125.0585:[C]([C])[c]c(=O)o[c][c][C] 216.078644244 CNP0366673 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA SHBJLOJHVCESJC 72.7928680042803 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0366673 0.8899262626526803
0.7353158782510617 InChI=1S/C13H12O3/c1-10(15)4-6-12-9-11(3-2-8-14)5-7-13(12)16/h2-9,16H,1H3 1224.0;2167.0;1324.0 2 111.0441:[C](=[C]C([C])=O)[c][c][O];123.0807:[C](=[C][C][C])c([c])c([c])[O];125.0585:[C](=[C]C([C])=O)[c]c([c])[O] 216.078644244 CNP0304231 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA YGDHGTJERWVRJC 72.34201114445153 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0304231 0.8763087835268037
0.7344253789080437 InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3 1324.0;2020.0;1324.0 2 111.0441:[C]1[C][c]c([c])C(=O)O1;123.0807:[C]([C])C([c]c([C])[c][C])=O;125.0585:[C]1[C]c([c][C])[c]C(=O)O1 216.078644244 CNP0211953 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OWCTVBRRMYZRSU 72.25440183897868 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0211953 0.8522960593484983
0.7244652291593405 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 1224.0;2648.0;1224.0 2 111.0441:[c]([C])c(C([C])=O)[c][O];123.0807:c([C])([c][c][c])[c]C([C])=O;125.0585:c([C])([c])c(C([C])=O)[c][O] 216.078644244 CNP0141668 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DMLHPCALHMPJHS 71.27450015939728 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0141668 0.8812962537191039
0.7157985891343985 InChI=1S/C13H12O3/c1-16-11-7-9(6-10(14)8-11)12-4-2-3-5-13(12)15/h2-8,14-15H,1H3 908.0;448.0 2 111.0441:[c]1[c]c([c]c([c]1)[O])[O];125.0585:[c]1[c]c([c]c([c]1)O[C])[O] 216.078644244 CNP0148033 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA XBBDTINCHJPZGW 70.42185684267668 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0148033 0.8294411640655376
0.7157985891343985 InChI=1S/C13H12O3/c1-16-13-7-10(6-12(15)8-13)9-2-4-11(14)5-3-9/h2-8,14-15H,1H3 908.0;448.0 2 111.0441:[c]1[c]c([c]c([c]1)[O])[O];125.0585:[c]1[c]c([c]c([c]1)O[C])[O] 216.078644244 CNP0161819 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA BTMTZTQPWMTINP 70.42185684267668 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0161819 0.8310286961073581
0.6971737446035179 InChI=1S/C13H12O3/c1-7(2)9-4-10-8(3)6-16-12(10)11(5-9)13(14)15/h4-6H,1H2,2-3H3,(H,14,15) 1772.0;2167.0;1324.0 2 111.0441:[C](=[C])[c][c][c]C(=O)[O];123.0807:C(=[C])([C])c([c])[c][c][C][O];125.0585:C(=[C])([C])[c][c][c]C(=O)[O] 216.078644244 CNP0132367 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA LYMYDNXBEGEXCL 68.58950322368328 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0132367 0.8452741756876265
0.6962960170841678 InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3 1936.0;1224.0;2384.0 2 111.0441:[c]([C])[c][c]oc([c])=O;123.0807:[C](=[C]c([c])c([C])[c])O[C];125.0585:[c]([c])c(=O)o[c][c][c][C] 216.078644244 CNP0184344 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GENWIQAWAHKDHA 68.50315043862219 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0184344 0.8287673654078204
0.6929331865157321 InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3 1324.0;2296.0;1672.0 2 111.0441:[C]1[C][c]c([c])C(=O)O1;123.0807:[C](=[C]C([C])=O)[c][c][C][C];125.0585:[c][c][c][c]C(=O)O[C][C] 216.078644244 CNP0132356 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA RINHRISDQZMBAU 68.17230768973813 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0132356 0.836305756568523
0.6898045220099016 InChI=1S/C13H12O3/c1-3-4-10-11(15-2)7-5-9-6-8-12(14)16-13(9)10/h3,5-8H,1,4H2,2H3 2284.0;1224.0;2196.0 2 111.0441:[C](=[C])[C][c][c]oc=O;123.0807:[C](=[C])[C][c]c([c][c])O[C];125.0585:[C](=[C])[C]c([c]O[C])[c]o 216.078644244 CNP0071028 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA GSJJPFOIZRCDPP 67.86450271878283 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0071028 0.8774318995333033
0.6858388838478997 InChI=1S/C13H12O3/c1-8(2)7-10-11(14)5-3-9-4-6-12(15)16-13(9)10/h3-6,14H,1,7H2,2H3 2396.0;1224.0;2196.0 2 111.0441:[c][c][c][c][c]c(=O)o;123.0807:[c]([c])c([c][C]C(=[C])[C])[O];125.0585:C(=[C])([C])[C]c([c][O])[c]o 216.078644244 CNP0131291 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA AGBDCAVWZDTBKU 67.47435441844591 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0131291 0.8579138858403571
0.6858388838478997 InChI=1S/C13H12O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7H,1,8H2,2H3 2396.0;1224.0;2196.0 2 111.0441:[c][c][c][c][c]c(=O)o;123.0807:[c]([c])c([c])O[C]C(=[C])[C];125.0585:C(=[C])([C])[C]O[c][c][c]o 216.078644244 CNP0158487 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA NYYIJXQZJGQQOP 67.47435441844591 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0158487 0.8445341460578589
0.6532755522831813 InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H 1572.0;448.0 2 111.0441:[c]([c][c][C][O])c([c])[O];125.0585:[c]1[c]c([c][c]c1[O])[C][O] 216.078644244 CNP0207730 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CIDJXBNFIKRPHX 64.27070145156273 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0207730 0.7929207847920084
0.6361275227550934 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1224.0;2779.0;2648.0 2 111.0441:C([C])(c([c])c([c])[O])=O;123.0807:C(=[C])([C])[c][c][c][c][c][O];125.0585:C([C])(c([c])c([c][c])[O])=O 216.078644244 CNP0181208 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA WCOLFOJRDDQQEN 62.58364017637732 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0181208 0.8377884820524747
0.6286059532284313 InChI=1S/C13H12O3/c1-16-13(15)12-7-6-10-9(8-14)4-2-3-5-11(10)12/h2-7,14H,8H2,1H3 1672.0;2384.0;2384.0 2 111.0441:[c]([c])c([c])C(=O)O[C];123.0807:[c][c][c]c([C][O])[c][c][c];125.0585:[c]([c])[c]c([c])C(=O)O[C] 216.078644244 CNP0228793 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DEUFUBQEEUFSGW 61.84365144144648 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0228793 0.7698256689624102
0.6267923880836432 InChI=1S/C13H12O3/c1-3-6-15-10-4-5-12-11(8-10)9(2)7-13(14)16-12/h3-5,7-8H,1,6H2,2H3 2284.0;1936.0;2296.0 2 111.0441:[c]([C])[c]c(=O)o[c][c];123.0807:[C](=[C])[C]O[c][c][c][c][C];125.0585:[C](=[C])[C]O[c][c][c][c]o 216.078644244 CNP0070406 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA ZCDCGUYMOOCLSZ 61.66522886987425 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0070406 0.8255398365579911
0.6146181965691431 InChI=1S/C13H12O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h3-5,7-8H,1,6H2,2H3 2196.0;2384.0;2132.0 2 111.0441:[C](=[C])[C]O[c][c][c]o;123.0807:[C](=[C])[C]Oc([c][c][c])[c];125.0585:[C](=[C])[C]O[c][c]c([c])o 216.078644244 CNP0407807 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GLCBOQQZRISLFQ 60.46750483824936 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0407807 0.8394804589497762
0.5993908449252305 InChI=1S/C13H12O3/c1-8-3-4-9(7-14)12-10(8)5-6-11(15)13(12)16-2/h3-7,15H,1-2H3 1836.0;2648.0;2648.0 2 111.0441:[c]([c])c(c([c])O[C])[O];123.0807:[c][c]c([C])[c][c][c][c][O];125.0585:[c]([c])c([C]=O)[c][c]O[C] 216.078644244 CNP0392334 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA KFDMSWALCGJIMY 58.96940412411207 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0392334 0.8217603423672227
0.5728179659812378 InChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3 808.0;1156.0 2 111.0441:[C]1[C][C]O[C]1[C]2[C]O2;125.0585:[C]([C])[C]1[C]2[C](C(=[C])O1)O2 216.078644244 CNP0134408 C13H12O3 111.0441:[C6H8O2-H]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CNMPUOPTBQERPR 56.35510520637521 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0134408 0.724534879580853
0.5640701696445559 InChI=1S/C13H12O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,14H,6-7H2,1H3 796.0;1256.0 2 111.0441:[C]([C]C(=[C][C])[C]=O)[O];125.0585:[C][C]C(=C([C])[C]=O)[C]=O 216.078644244 CNP0192694 C13H12O3 111.0441:[C6H8O2-H]+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA XICWGGRIGJUNJP 55.49447755124716 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0192694 0.7586672078700362
0.5537101310305962 InChI=1S/C13H12O3/c1-2-3-4-6-12-10(14)9-11-13(12,16-12)7-5-8-15-11/h11H,5,7-9H2,1H3 1044.0;1044.0 2 111.0441:[C]1[C][C]O[C]C12[C]O2;125.0585:[C]1[C][C]O[C]([C])C12[C]O2 216.078644244 CNP0305675 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H9O2]+ UHFFFAOYSA SUZVSYVPOYDESC 54.47523391591234 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0305675 0.7115179727005974
0.5138240615485397 InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) 1224.0;1224.0 2 111.0441:[C]([C])(c([c])[c])C(=O)[O];125.0585:[c][c]c([c])[C]([C])C(=O)[O] 216.078644244 CNP0352675 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA XWJUDDGELKXYNO 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0352675 0.7356580235610521
0.5138240615485397 InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16) 1224.0;1224.0 2 111.0441:[C]([C]c([c])[c])C(=O)[O];125.0585:[c][c]c([C][C]C(=O)[O])[c] 216.078644244 CNP0377438 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA NHGXZNWPADXVOA 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0377438 0.7399009117235301
0.5138240615485397 InChI=1S/C13H12O3/c1-7-12(8(2)14)11(16)6-9-4-3-5-10(15)13(7)9/h3-6,15-16H,1-2H3 1224.0;1224.0 2 111.0441:[c]([C])c(C([C])=O)[c][O];125.0585:[c]([C])c(C([C])=O)c([c])[O] 216.078644244 CNP0428201 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DAFKLOWAJHMITK 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0428201 0.7552914109719275
0.5062262996355451 InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3 1355.0;1191.0 2 111.0441:[C]([C])OC([c][c][c])=O;125.0585:[C]([C])O[C]c1[c][c]o[c]1 216.078644244 CNP0105838 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA VMAQXZDICAYJMS 49.80366899862493 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0105838 0.6905778501464859
0.4868356946330406 InChI=1S/C13H12O3/c1-2-3-4-9-7-10-5-6-13(15)16-12(10)8-11(9)14/h2-3,5-8,14H,4H2,1H3 2132.0;1224.0 2 111.0441:[c][c][c]c([c][c][O])o;123.0807:[C]([C])=[C][C]c([c])c([c])[O] 216.078644244 CNP0195157 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+ UHFFFAOYSA NOZQGDXHEVRPTN 47.89597816169473 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0195157 0.7531613222065999
0.4605407918010673 InChI=1S/C13H12O3/c1-8(14)10-7-6-9-4-3-5-11(16-2)12(9)13(10)15/h3-7,15H,1-2H3 1224.0;1936.0 2 111.0441:[c]([c])c(C([C])=O)[c][O];125.0585:[c][c][c]c([c][c][O])O[C] 216.078644244 CNP0436851 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA XNWOWNYWQOTWIX 45.30902715196363 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0436851 0.7582370961352201
0.4538261433507697 InChI=1S/C13H12O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-6,15H,1H2,2-3H3 1224.0;2067.0 2 111.0441:[c][c]c(C([C])=O)[c][O];125.0585:C(=[C])([C])c([c][c][c][O])o 216.078644244 CNP0146825 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA FQDPEGSQBNCQRJ 44.64842510678837 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0146825 0.7496478652328019
0.4442327465298795 InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15) 1784.0;1936.0 2 111.0441:c([c])([c][c][C]=O)O[C];123.0807:[c]([c])c([C])[c][c][c]O[C] 216.078644244 CNP0306724 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H9O+H]+H+ UHFFFAOYSA LBYWDHUJYQYMJV 43.70460539575389 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0306724 0.7101836329965362
0.4428688610223162 InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3 2384.0;1584.0 2 111.0441:[c]([c])[c]o[c][c][C]=O;123.0807:[c]([c]c([c])[C]([C])[C])[c]o 216.078644244 CNP0061504 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+ UHFFFAOYSA FRRYMYQANNFABF 43.57042330679563 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0061504 0.7003675221568746
0.4374038777583816 InChI=1S/C13H12O3/c1-15-11-5-3-4-10-6-9(8-14)7-12(16-2)13(10)11/h3-8H,1-2H3 1224.0;2448.0 2 111.0441:c([c])([c][c]O[C])[C]=O;125.0585:c([c])([c]c([c])O[C])O[C] 216.078644244 CNP0189167 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA VLGCMCVHZCXWKA 43.0327661013996 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0189167 0.7331737919575037
0.4361397869849518 InChI=1S/C13H12O3/c1-16-8-9-4-2-3-5-11-10(9)6-7-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15) 2384.0;1672.0 2 111.0441:[c]([c])[c]c([c])C([O])=O;123.0807:[c][c][c]c([C]O[C])[c][c] 216.078644244 CNP0329052 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H9O+H]+H+ UHFFFAOYSA UKGQIHIDHDFWNT 42.90840204028812 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0329052 0.6556467458156564
0.4359453145082974 InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15) 1684.0;1784.0 2 111.0441:[C]([C])([C]=O)Oc([c])[c];125.0585:[c]([c])c([c])O[C]([C])[C]=O 216.078644244 CNP0065361 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA HMIVVAPMRQMNAK 42.88926940560751 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0065361 0.6745701292303758
0.4337046800817052 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1224.0;2548.0 2 111.0441:C([C])(c([c])c([c])[O])=O;125.0585:C(=[C])([C])[c]o[c][c][c][O] 216.078644244 CNP0235256 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OPUFDNZTKHPZHM 42.66883080846378 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0235256 0.7422148509286997
0.4302129479506557 InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3 1224.0;2648.0 2 111.0441:[c]([c])c([c])C(=O)O[C];125.0585:[c]([c])c([c][c])C(=O)O[C] 216.078644244 CNP0387940 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA ZLVPRNFYGCBLDS 42.325306437225365 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0387940 0.6977030292431371
0.4242079879406488 InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,7,13H,1,6H2,2H3 1572.0;2132.0 2 111.0441:C(=[C])([C]=O)[C]([C])O[c];125.0585:C([C])([c][c]c([C])[c][O])=O 216.078644244 CNP0195967 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GLMRXEQLVAITIO 41.73452511886305 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0195967 0.8812620201584688
0.4156840097032259 InChI=1S/C13H12O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h6-8H,1H2,2-3H3,(H,14,15) 1772.0;2067.0 2 111.0441:[c][c]c([c][c])C([O])=O;125.0585:[c]([c]c([c])[C][O])[c]O[C] 216.078644244 CNP0250043 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA BZUCIVANDDTNAW 40.895917186020114 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0250043 0.6783282214136556
0.40369884536003 InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 1572.0;2648.0 2 111.0441:[c]([c])[c]c([c][O])O[C];125.0585:[c]([c])-[c][c]c([c][O])O[C] 216.078644244 CNP0278392 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA CDSGSEYGSWGVOJ 39.71679006782734 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0278392 0.6507645091477281
0.4000642268381968 InChI=1S/C13H12O3/c1-8(14)6-10-4-3-5-12-13(10)11(15)7-9(2)16-12/h3-5,7H,6H2,1-2H3 2032.0;2132.0 2 111.0441:C([C])([C][c][c][c]o)=O;125.0585:C([C])([C]c([c])[c][c]o)=O 216.078644244 CNP0429655 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA HTGRCLCIBJSGMN 39.35920821574267 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0429655 0.672805508953716
0.392241409445479 InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,14H,1,7H2,2H3 1836.0;2548.0 2 111.0441:C(=[C])([C][O])c([c])o[c];125.0585:C(=[C])([C][O])c([c])o[c][c] 216.078644244 CNP0139213 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CSGUCXCHVIWODE 38.58958204589709 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0139213 0.698371347562933
0.391401932936828 InChI=1S/C13H12O3/c1-7-13(15)10-6-9(14)5-8-3-2-4-11(16-7)12(8)10/h2-7,13-15H,1H3 2184.0;2184.0 2 111.0441:[C]([C])([C][O])Oc([c])[c];125.0585:[c]([c])c([c])O[C]([C])[C][O] 216.078644244 CNP0151338 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DIRVTUGDNPEIFW 38.506992480323206 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0151338 0.6817433848341795
0.3341041779498765 InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14) 808.0 2 125.0585:[C]1([C]N2C([C][C]2O1)=O)[C] 216.074621484 CNP0028012 C8H12N2O5 125.0585:[C6H5NO2+H]+H+ UHFFFAOYSA QWBMUARUOXXBMI 32.86991193790787 125.0585_322.8 1 16 520 520_CNP0028012 0.5821971766218783
0.2325477630858457 InChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2 1297.0 2 111.0441:C([C])#C[C]([C]([C])[O])[O] 216.078644244 CNP0308148 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA DJTPAMNBANNQOP 22.87856602360706 111.0441_368.9 1 16 520 520_CNP0308148 0.5292996940256558
0.230306715693088 InChI=1S/C13H12O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h3-9H,1,10H2,(H,14,15) 1324.0 2 111.0441:[C](=[C]c([c])[c])C(=O)[O] 216.078644244 CNP0136793 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA KQIPPZMDZCTQNT 22.6580867979337 111.0441_368.9 1 16 520 520_CNP0136793 0.5935003756034891
0.230306715693088 InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3 1324.0 2 111.0441:[c]([c])c1c([c])O[C]O1 216.078644244 CNP0138868 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA IDYPDRFMVHXYEC 22.6580867979337 111.0441_368.9 1 16 520 520_CNP0138868 0.5621089364365612
0.0 InChI=1S/C14H10F2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2 2 216.07505676 CNP0025935 C14H10F2 UHFFFAOYSA OKWIEHVHIHQUFB 0.0 0 16 520 520_CNP0025935 0.39134038810837574
0.0 InChI=1S/C14H10F2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H 2 216.07505676 CNP0228570 C14H10F2 UHFFFAOYSA VIWUJKBBJRFTMC 0.0 0 16 520 520_CNP0228570 0.3906866332193541
1.0 InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3 653.0;753.0;753.0;1453.0;753.0;1058.0 2 69.0683:[C]([C][C][C])[C];81.0698:[C]([C][C][C])[C][C];97.1017:[C]([C])[C][C][C][C][C];100.113:[C]([C])[C][C][C][C][N];184.2057:[C]([C])[C][C][C][C][C][C][N][C][C][C][C];185.2094:[C]([C])[C][C][C][C][C][C][N][C][C][C][C] 225.209264484 CNP0047392 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H10-H]+;97.1017:[C7H14-H]+;100.113:[C6H12N+H]+H+;184.2057:[C12H25N]+H+;185.2094:[C12H25N+H]+H+ UHFFFAOYSA VKAMZEDHHWTTNZ 201.6665090837299 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;184.2057_999.0;185.2094_93.5 6 19 777 777_CNP0047392 1.0
0.6533714995486016 InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3 1592.0;753.0;1013.0;1013.0;1058.0;1506.0 2 69.0683:[C]([C])([C])[C][C];81.0698:[C]([C])([C])[C][C][C];97.1017:[C]([C])([C])[C][C][C][C];100.113:[C]([C][C][C])[C]([C])[N];109.101:[C]([C][C]([C])[C][C])[C][C];184.2057:[C]([C])([C])[C]([C])N([C]([C])[C])[C]([C])[C][C] 225.209264484 CNP0260670 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H9]+;97.1017:[C7H12]+H+;100.113:[C6H12N+H]+H+;109.101:[C8H15-2H]+;184.2057:[C12H23N+2H]+H+ UHFFFAOYSA WPYIYVXSMXASQL 131.7631494487683 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;109.101_89.3;184.2057_999.0 6 19 777 777_CNP0260670 0.7725406485597754
0.6250338798024462 InChI=1S/C14H27NO/c1-7-15(8-2)12(16)14(6)10-9-11(3)13(14,4)5/h11H,7-10H2,1-6H3 1639.0;796.0;1244.0;796.0;796.0 2 69.0683:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];97.1017:[C][C][C]([C])[C]([C])[C];109.101:[C]1[C][C]C([C])([C])[C]1[C];184.2057:[C]([C])N([C][C])[C]C([C])([C][C])[C]([C])[C] 225.209264484 CNP0069056 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H11-2H]+;97.1017:[C7H14-H]+;109.101:[C8H14-H]+;184.2057:[C12H23N+2H]+H+ UHFFFAOYSA NVBXLXYEBGITJP 126.04840059881896 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3;184.2057_999.0 5 19 777 777_CNP0069056 0.7550725643127945
0.3271181757538212 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3-5,13-14,16H,1,6-12,15H2,2H3 448.0;348.0;448.0;808.0;348.0 2 69.0683:[C](=[C])[C]=[C][C];81.0698:[C](=[C])[C]=[C][C][C];97.1017:[C](=[C])[C]=[C][C][C][C];100.113:[C]([C])[C][C][C]([C])[N];109.101:[C](=[C])[C]=[C][C][C][C][C] 225.209264484 CNP0210986 C14H27NO 69.0683:[C5H7+H]+H+;81.0698:[C6H9]+;97.1017:[C7H11+H]+H+;100.113:[C6H12N+H]+H+;109.101:[C8H13]+ UHFFFAOYSA PDPUNMLGRNINFK 65.96878056211114 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;109.101_89.3 5 19 777 777_CNP0210986 0.571772329503318
0.253977855246615 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3 348.0;796.0;348.0;796.0 2 69.0683:[C](=[C])[C][C][C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C](=[C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0151153 C14H27NO 69.0683:[C5H9]+;81.0698:[C6H10-H]+;97.1017:[C7H13]+;109.101:[C8H14-H]+ UHFFFAOYSA AKXWKMQPINMKAE 51.218827452157726 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0151153 0.5236598140586499
0.253977855246615 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,10-11,13-14,16H,1,4-9,12,15H2,2H3 348.0;796.0;348.0;796.0 2 69.0683:[C](=[C])[C][C][C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C](=[C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0429254 C14H27NO 69.0683:[C5H9]+;81.0698:[C6H10-H]+;97.1017:[C7H13]+;109.101:[C8H14-H]+ UHFFFAOYSA GRWYXVVLXCKOLO 51.218827452157726 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0429254 0.523200585318009
0.2148766004935114 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h8-11,13-14,16H,3-7,12,15H2,1-2H3 696.0;696.0;696.0;696.0 2 69.0683:[C]([C])[C][C]=[C];81.0698:[C]([C])[C]=[C][C]=[C];97.1017:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C]=[C][C]=[C] 225.209264484 CNP0207039 C14H27NO 69.0683:[C5H8]+H+;81.0698:[C6H8]+H+;97.1017:[C7H12]+H+;109.101:[C8H12]+H+ UHFFFAOYSA PPIVUDKXEACPOL 43.33341390530573 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0207039 0.5002795351426975
0.2088955462051816 InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16) 696.0;796.0;696.0;796.0 2 69.0683:[C]([C])[C][C]=[C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0201035 C14H27NO 69.0683:[C5H8]+H+;81.0698:[C6H10-H]+;97.1017:[C7H12]+H+;109.101:[C8H14-H]+ UHFFFAOYSA BBZPUGFXXAPEJY 42.12723556633799 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0201035 0.4886523659152522
1.0 InChI=1S/C13H14O3/c1-7(2)12-8(3)10-5-4-9(14)6-11(10)16-13(12)15/h4-7,14H,1-3H3 1672.0;1072.0;808.0;1056.0;708.0;2120.0;2032.0;2384.0;1572.0;808.0 2 79.0206:[c]([c]c([c])[O])[c];85.0636:[C]([C])([C])[c]c=O;107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[C]([C])c([c][C])c(=O)o;111.0809:[C]([C])([C])c([c][C])c=O;120.9809:[c]([c]c([c][c])oc=O)[O];121.1015:[C]([C])([C])[c]c([C])c([c])[c];125.0126:[c][c]c([c][c]oc=O)[O];125.0594:[C]([C])([C])c([c][C])c(=O)o;183.0979:[C]([C])([C])c([c][C])c(=O)o[c][c][c][O] 218.094294308 CNP0376160 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;120.9809:[C6H3O3-2H]+;121.1015:[C9H11+H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA IZOCZZMTQMWKLQ 166.18787787770387 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 10 36 1166 1166_CNP0376160 1.0
0.8570620376580609 InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3 1572.0;708.0;1572.0;1044.0;1439.0;2036.0;2384.0;1932.0;796.0 2 79.0206:[c]([c][c])[c][C]=O;85.0636:[C]([C])[C][C]=[C][O];107.0026:C1([C]OC(=[C])[c][c]1)=O;111.0432:[C]([C])[C]=[C]O[C][C]=O;111.0809:[C]([C])[C][C]=[C]O[C][C];120.9809:C1([C]O[C]c([c]1)[c][O])=O;125.0126:c([c])(C([C][O])=O)[c][c][O];125.0594:[C]([C])[C][C]=[C]O[C][C]=O;183.0979:[C]([C])[C][C]=C([c]c([c])[O])O[C][C]=O 218.094294308 CNP0250718 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;120.9809:[C6H3O3-2H]+;125.0126:[C6H4O3]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA MPUFGOPEVKRAGE 142.43332124793386 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0250718 0.9197793660629344
0.7814970366834658 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2384.0;2196.0;2184.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:[c]([c][c]OC([C])([C])[C])[O];183.0979:C([C])([c]c([c][c]OC([C])([C])[C])[O])=O 218.094294308 CNP0236353 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA SVUVYHFYZBCYRF 129.87533409413928 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0236353 0.8746342937025321
0.7751802175035039 InChI=1S/C13H14O3/c1-9(2)6-12-8-10(13(14)16-12)7-11-4-3-5-15-11/h3-5,7-9H,6H2,1-2H3 712.0;972.0;796.0;896.0;1320.0;1803.0;1903.0;796.0 2 79.0206:[c]1[c][c]oc1[C];85.0636:[C]([C])([C])[C][C][O];107.0026:C1(=[C])[C]=C([C])OC1=O;111.0432:C1(=[C])[C]=C([C])OC1=O;111.0809:[C]([C])([C])[C]C(=[C][C])[O];120.9809:C1(=[C][c]o)[C]=[C]OC1=O;125.0126:C1(=[C][c]o)[C]=[C]OC1=O;125.0594:[C]([C])([C])[C]C(=[C])O[C]=O 218.094294308 CNP0360048 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H9O]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;111.0809:[C7H10O]+H+;120.9809:[C6H2O3-H]+;125.0126:[C6H2O3+2H]+H+;125.0594:[C7H10O2-H]+ UHFFFAOYSA GQAQMODYIXRCPZ 128.8255553196842 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0360048 0.8805125072563177
0.7734409745429699 InChI=1S/C13H14O3/c1-9(14)15-11-4-5-12-10(8-11)6-7-13(2,3)16-12/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;1672.0;2144.0;2384.0;2196.0;2384.0 2 79.0206:[C]=[C][c]c([c])[O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:[c][c]c([c])OC([C])=O;111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]OC([C])=O)[c][O];125.0594:[C]=[C][c][c][c]OC([C])=O;183.0979:[c]([c][c]OC([C])=O)[c]OC([C])([C])[C] 218.094294308 CNP0400516 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA VBALZFAMLTTXLW 128.53651422295934 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0400516 0.8715706024290718
0.7716454193905288 InChI=1S/C13H14O3/c1-9(14)15-11-6-4-5-10-7-8-13(2,3)16-12(10)11/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;2296.0;1684.0;2384.0;1932.0;2384.0 2 79.0206:[C]=[C]c([c])[c][O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:[c][c][c][c]OC([C])=O;111.0809:[C](=[C][c][c])C([C])([C])[O];121.1015:[c]([c][c])[c][C]=[C][C]([C])[C];125.0126:C([C])(=O)Oc([c])c([c])[O];125.0594:[c]([c][c][c]OC([C])=O)[c];183.0979:[C](=[C])C([C])([C])O[c]c([c])OC([C])=O 218.094294308 CNP0000256 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H11+H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA CMQJLBJGHOIYQT 128.23811472256278 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0000256 0.8697778937518414
0.7521902074796055 InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3 1584.0;708.0;2396.0;1224.0;1672.0;2144.0;2384.0;2196.0;2384.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]([c][c]C(=O)O[C])[c];111.0432:[c][c]c([c])C(=O)O[C];111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]C(=O)O[C])[c][O];125.0594:[C]=[C][c][c][c]C(=O)O[C];183.0979:[c]([c][c]C(=O)O[C])[c]OC([C])([C])[C] 218.094294308 CNP0360917 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA BVQOOKUOYKXECX 125.0048943414254 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0360917 0.8583783697018919
0.744583949570721 InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 1572.0;708.0;2396.0;1224.0;1936.0;2144.0;2396.0;2196.0;2384.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]([c][c]C([C][O])=O)[c];111.0432:[c][c]c([c])C([C][O])=O;111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]C([C][O])=O)[c][O];125.0594:[C]=[C][c][c][c]C([C][O])=O;183.0979:[C](=[C][c][c][c]C([C][O])=O)C([C])([C])[O] 218.094294308 CNP0265483 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JGIIGTJEQMRDLG 123.7408264809574 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0265483 0.8530451192227749
0.7425607308370687 InChI=1S/C13H14O3/c1-9-3-5-11(15-9)6-7-12(14)13-8-4-10(2)16-13/h3-5,8H,6-7H2,1-2H3 796.0;1672.0;796.0;448.0;448.0;448.0 2 79.0206:[c]1[c][c]oc1[C];85.0636:[C][C][c]o[c][C];107.0026:[c]1[c][c]oc1C([C])=O;111.0432:[c]1[c]c([C])oc1[C]=O;111.0809:[c]1[c]c([C])oc1[C][C];125.0594:[c]1[c]c([C])oc1C([C])=O 218.094294308 CNP0055065 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA CNSHKPKINJRIIQ 123.4045920531293 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0055065 0.850725516052724
0.7403984606206274 InChI=1S/C13H14O3/c1-8(2)12-7-10-6-9(13(14)15-3)4-5-11(10)16-12/h4-6,12H,1,7H2,2-3H3 1584.0;708.0;2396.0;1224.0;2284.0;2144.0;2396.0;2196.0;2132.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]([c][c]C(=O)O[C])[c];111.0432:[c][c]c([c])C(=O)O[C];111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:[c]([c][c]C(=O)O[C])[c][O];125.0594:[c]([c]c([C])[c])C(=O)O[C];183.0979:C(=[C])([C])[C]([C][c][c][c]C(=O)O[C])[O] 218.094294308 CNP0121957 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA AMYPKJBHUVIYPY 123.04524895446076 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0121957 0.8519892544399108
0.740308389925944 InChI=1S/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3 1256.0;1520.0;808.0;1572.0;708.0;2144.0;708.0;1772.0 2 79.0206:[C](=[C])[C]=[C][C][O];85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c]c([c]c([c]1)[O])[O];111.0432:[c]([c]c([c][c][O])[O])[C];111.0809:[C]([C])=[C][C]=[C][C]([C])[O];121.1015:[C]([C])=[C][C]=[C][C][C][c][c];125.0126:[c]1[c]c([c]c(c1[O])[O])[O];125.0594:[C](=[C])[C]1[C][c]c([c][O])O1 218.094294308 CNP0278091 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H6O2+2H]+H+ UHFFFAOYSA WTFIFQXTQCYJKU 123.03028029685235 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0278091 0.8493538446066847
0.7365218986588243 InChI=1S/C13H14O3/c1-2-3-4-5-6-9-12(14)10-7-8-11-13(15)16/h1,5,9,12,14H,7-8,10-11H2,(H,15,16) 1285.0;696.0;908.0;696.0;937.0;1072.0 2 79.0206:[C]([C])=C=[C][C][O];85.0636:[C]([C][C][C][O])[C];111.0432:[C]([C][C][C])[C]C(=O)[O];111.0809:C(=[C])=[C][C]([C][C][C])[O];125.0594:[C]([C][C][C][C])[C]C(=O)[O];183.0979:[C]([C])=C=[C][C]([C][C][C][C]C(=O)[O])[O] 218.094294308 CNP0212355 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H9O]+;111.0432:[C6H9O2-2H]+;111.0809:[C7H10O]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H13O3+H]+H+ UHFFFAOYSA WVRANUKWDFBAOQ 122.40101134856728 79.0206_248.0;85.0636_137.8;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 6 36 1166 1166_CNP0212355 0.9018263185556544
0.734949445403407 InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15) 1156.0;1308.0;1256.0;796.0;2020.0;2384.0;2020.0;1156.0 2 79.0206:[C]([C])[C]=[C][C]=O;85.0636:[C][C][C][C][C][O];107.0026:[C]([C])C(=[C][C]=O)[C][O];111.0432:[C][C][C][C]=[C]C(=O)[O];111.0809:[C]([C][C])[c]c([c])[C][O];125.0126:C([C])(=[C]C(=O)[O])[C]([c])[O];125.0594:[C][C][C]C(=[C][C]=O)[C][O];183.0979:[C][C][C]C(=[C]C(=O)[O])[C]([c][c][c])[O] 218.094294308 CNP0342233 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H7O2+H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA UADPGHINQMWEAG 122.1396886789876 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0342233 0.857566998579309
0.7193024741875065 InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;1684.0;2144.0;2396.0;1584.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c][c]c(C([C])=O)[c][O];111.0809:[C](=[C][c][c][O])[C]([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C](=[C][c][c][O])C([C])([C])[O];183.0979:[C](=[C][c]c([c]C([C])=O)[O])C([C])([C])[O] 218.094294308 CNP0256596 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GHZRKUIAWAOWRH 119.53935173740356 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0256596 0.8383539531260342
0.7193024741875065 InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;1684.0;2144.0;2396.0;1584.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c][c]c(C([C])=O)[c][O];111.0809:C(=[C])([C])[C][C][c][c][O];121.1015:[c]([c])[c][c][C][C]C(=[C])[C];125.0594:C(=[C])([C])[C]([C][c][c][O])[O];183.0979:C(=[C])([C])[C]([C][c]c([c]C([C])=O)[O])[O] 218.094294308 CNP0266157 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA NGFZSKZFASBMBR 119.53935173740356 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0266157 0.8391460338210888
0.7177186996005908 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-7,15H,1-3H3 1572.0;1355.0;1572.0;1224.0;1936.0;2910.0;2648.0;2579.0;2448.0 2 79.0206:[c]1[c][c]oc1[c];85.0636:[C]([C])([C])c([c])o;107.0026:[c]1[c][c]oc1[c][c][O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C]([C])([C])c([c])o[c][c];121.1015:[C]([C])([C])[c][c]c([c])[c][c];125.0126:C([C])([c]c([c][c]o)[O])=O;125.0594:[C]([C])([C])[c]o[c][c][c][O];183.0979:[C]([C])([C])[c]o[c][c]c([c]C([C])=O)[O] 218.094294308 CNP0278267 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA AGCTVCFSNYYNGJ 119.2761475997674 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0278267 0.8376415407265918
0.7152748948732918 InChI=1S/C13H14O3/c1-7(2)12-6-9-11(16-12)5-4-10(15)13(9)8(3)14/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2396.0;1772.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:[c][c]c([c]C([C])=O)[O];111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:[c]([c])[c][c][C][C]C(=[C])[C];125.0594:[c]([c][c][O])c1[c][C][C]O1;183.0979:C(=[C])([C])[C]([C][c]c(C([C])=O)[c][O])[O] 218.094294308 CNP0299887 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA YUADKBVRHLVSAI 118.87001687819009 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0299887 0.8368485606199417
0.7021688550171475 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2384.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c][c]c(c1[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:[C](=[C][c][c])C([C])([C])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:[C](=[C])C([C])([C])O[c][c][O];183.0979:C([C])([c][c]c([c]OC([C])([C])[C])[O])=O 218.094294308 CNP0120460 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ZGQPPXFOPXPHJR 116.69195192711686 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0120460 0.8282678728744166
0.6994139760697136 InChI=1S/C13H14O3/c14-11-10-5-2-1-4-9(10)8-13(15)6-3-7-16-12(11)13/h1-2,4-5,12,15H,3,6-8H2 1920.0;1256.0;2032.0;1056.0;1932.0;2384.0;1932.0;1056.0 2 79.0206:[c]([c])c([c])[C]=O;85.0636:[C]1[C][C]O[C][C]1;107.0026:[c]([c])[c][c]C([C][O])=O;111.0432:[C]1[C][C]O[C]([C]=O)[C]1;111.0809:[C]([C][C])[C]([C][c][c])[O];125.0126:[c]1[C][C]([C](C([c]1)=O)[O])[O];125.0594:[C]1[C][C]O[C]([C]=O)[C]1[C];183.0979:[c]([c])[c]C([C]1C([C][C][C]O1)([C])[O])=O 218.094294308 CNP0379571 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA DHPNNQBUJMKFRS 116.23412444103286 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0379571 0.8496476078022009
0.6940428118573316 InChI=1S/C13H14O3/c1-8-4-10(6-11(14)5-8)9-2-3-12(15)13(16)7-9/h2-3,5,7,10,15-16H,4,6H2,1H3 1244.0;1508.0;2120.0;448.0;448.0;2120.0;2020.0 2 79.0206:[C]([C])=[C]C([C])=O;85.0636:[C]([C])[C]C([C])=O;107.0026:[c]([c]c(c([c])[O])[O])[C];111.0432:[c]1[c][c][c]c(c1[O])[O];111.0809:C=1([C])[C][C][C]C([C]1)=O;121.1015:[c][c]c([c])[C][C]C([C])=[C];125.0594:[c]([c]c(c([c])[O])[O])[C][C] 218.094294308 CNP0132802 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA QLNZFAWSIZEBMB 115.34150205884444 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8 7 36 1166 1166_CNP0132802 0.8321042797431989
0.6921493782076713 InChI=1S/C13H14O3/c1-9(14)15-11-5-4-6-12-10(11)7-8-13(2,3)16-12/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;1936.0;2144.0;2396.0;2384.0 2 79.0206:[C]=[C][c]c([c])[O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]([c][c])[c]OC([C])=O;111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C]=[C][c]c([c])OC([C])=O;183.0979:[C](=[C][c]c([c])OC([C])=O)C([C])([C])[O] 218.094294308 CNP0000253 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GMZYYFZNGOWVMM 115.02683633870514 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0000253 0.823696066227907
0.6917234235137012 InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 1256.0;1244.0;448.0;448.0;1520.0;1508.0 2 79.0206:C([C])(=[C])c([c])o;107.0026:C([C])(=[C])c([c])oc=O;111.0432:[c]1[c]c([C])c(=O)o[c]1;111.0809:[C]([C]=[C]C([C])=O)=[C][C];121.1015:[C]([C])=C([C])[c][c][c][c][C];125.0594:[c]([c])c(C([C])=[C])oc=O 218.094294308 CNP0431948 C13H14O3 79.0206:[C5H5O-2H]+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+ UHFFFAOYSA NKUGIFTZCJFJTF 114.9560478320422 79.0206_248.0;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8 6 36 1166 1166_CNP0431948 0.8215894510479003
0.6891631836865456 InChI=1S/C13H14O3/c1-3-4-9-6-12(15)10-5-8(2)11(14)7-13(10)16-9/h3-5,7,9,14H,6H2,1-2H3 1256.0;708.0;1056.0;808.0;2284.0;2132.0;2032.0;1572.0 2 79.0206:[C](=[C])[C][C][C]=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[C]([C])=[C][C]([C][C]=O)[O];111.0809:[C]([C])=[C][C]([C])O[c][c];120.9809:c([c])([C]=O)c([c][c][O])[O];125.0126:c([c])([C]=O)c([c][c][O])[O];125.0594:[C]([C])=[C][C]O[c][c][c][O] 218.094294308 CNP0429869 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;120.9809:[C6H3O3-2H]+;125.0126:[C6H3O3+H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA IGGXNHPZFBZIBM 114.53056700830923 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0429869 0.8233090096029054
0.6710310541330867 InChI=1S/C13H14O3/c1-13(2)8-7-9-10(12(14)15-3)5-4-6-11(9)16-13/h4-8H,1-3H3 1584.0;708.0;2384.0;1224.0;1936.0;2144.0;2396.0;2384.0 2 79.0206:[c]([c][c])[c][C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[C]=[C][c][c]C(=O)O[C];111.0432:[c]([c][c])[c]C(=O)O[C];111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C]=[C][c]c([c])C(=O)O[C];183.0979:[C](=[C][c]c([c])C(=O)O[C])C([C])([C])[O] 218.094294308 CNP0049726 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA LSPJWTLKSRRFNV 111.5172268764163 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0049726 0.8105358579321206
0.6681052549273563 InChI=1S/C13H14O3/c1-4-15-10-5-6-11-8(2)9(3)13(14)16-12(11)7-10/h5-7H,4H2,1-3H3 1772.0;1324.0;1068.0;1572.0;2384.0;2384.0;2284.0;1584.0 2 79.0206:[c][c]c([c])O[C];85.0636:[C]([C])Oc([c])[c];107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[c]([C])c([C])c(=O)o[c];111.0809:[C]([C])Oc([c][c][c])[c];125.0126:[C]([C])O[c][c][c]oc=O;125.0594:[C]([C])Oc([c][c])[c][c]o;183.0979:[C]([C])O[c][c][c]oc(c([C])[c][C])=O 218.094294308 CNP0208253 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA DHCNDDIKPFLNAO 111.0309945153197 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0208253 0.8075262668530917
0.6575638821310124 InChI=1S/C13H14O3/c1-8(14)6-12-10-7-9(15)4-5-11(10)13(2,3)16-12/h4-7,15H,1-3H3 1672.0;1144.0;2032.0;1044.0;1439.0;2384.0;796.0 2 79.0206:[c]([c]c([c])[O])[c];85.0636:[C](=[C])O[C]([C])[C];107.0026:C([C])([C]=C([c][c])[O])=O;111.0432:[C]([C]=[C]O[C]([C])[C])=O;111.0809:[C]([C])[C]=[C]O[C]([C])[C];125.0594:C([C])([C]=[C]O[C]([C])[C])=O;183.0979:C([C])([C]=C([c][c][c][O])O[C]([C])[C])=O 218.094294308 CNP0176113 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA HPHLMVQWIOPSME 109.27914614037756 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0176113 0.803733346244779
0.6527594170231077 InChI=1S/C13H14O3/c1-3-5-9-8-10(14)13-11(15-2)6-4-7-12(13)16-9/h4,6-8H,3,5H2,1-2H3 1256.0;708.0;1068.0;808.0;1936.0;2396.0;2184.0 2 79.0206:[C]([C])[c][c]c=O;85.0636:[C]([C])[C]c([c])o;107.0026:[c]1[c][c]c([c]c1[O])o;111.0432:[C]([C])[C]c([c]c=O)o;111.0809:[C]([C])[C][c]o[c][c][c];125.0594:[C]([C])[C]c([c]c=O)o[c];183.0979:[C]([C])[C]c([c]c([c]c([c])O[C])=O)o 218.094294308 CNP0071453 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA NXPKLVRCZBVUOI 108.4807022797574 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0071453 0.7983502490929166
0.6486512658501629 InChI=1S/C13H14O3/c1-3-4-10-5-9-6-11(8(2)14)12(15)7-13(9)16-10/h3-4,6-7,10,15H,5H2,1-2H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C]([C])=[C][C]([C])O[c][c];121.1015:[C]([C])=[C][C][C]c([c])[c][c];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:C([C])(c([c][c][C])[c][O])=O 218.094294308 CNP0173368 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA BUMHLZPAQKNDBJ 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0173368 0.7970747589133764
0.6486512658501629 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:C([C])(c([c][c][O])[c][O])=O;125.0594:C([C])([c]c([c][c][C])[O])=O 218.094294308 CNP0199513 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA JYAXBEAUMFLFQK 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0199513 0.7984201094467182
0.6486512658501629 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:C([C])(c([c][c][C])[c][O])=O 218.094294308 CNP0260562 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA FHJSLVLVJPGFRY 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0260562 0.7981085417886009
0.6356018028454776 InChI=1S/C13H14O3/c1-8(14)10-5-4-9-6-7-13(2,3)16-12(9)11(10)15/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2144.0;2196.0;1572.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:[c]([c])c(C([C])=O)[c][O];111.0809:[C](=[C][c][c])C([C])([C])[O];121.1015:[c][c]c([C]=[C][C]([C])[C])[c];125.0126:C([C])(c([c])c([c][O])[O])=O;125.0594:[C](=[C])C([C])([C])O[c][c][O] 218.094294308 CNP0253104 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA VNFUBWGCLFVKCB 105.62931479013264 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0253104 0.7894517959679895
0.626818971667152 InChI=1S/C13H14O3/c1-8-7-9-5-4-6-10(15-2)11(9)12(14)13(8)16-3/h4-7,14H,1-3H3 1684.0;1324.0;2648.0;1324.0;2648.0;2648.0;2648.0;1836.0 2 79.0206:c([C])([c])[c][c][O];85.0636:c([C])([c])[c]O[C];107.0026:c([c])(c([c])[c][O])O[C];111.0432:c([C])([c])c([c][O])O[C];111.0809:c([C])([c][c][c])[c]O[C];125.0126:[c]([c]O[C])c([c]O[C])[O];125.0594:c([C])([c])c(c([c])[O])O[C];183.0979:c([C])([c])c(c([c]c([c])O[C])[O])O[C] 218.094294308 CNP0365497 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA VQDXCCFXQBHOOS 104.16971471484857 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0365497 0.7808968270193779
0.6131604505699924 InChI=1S/C13H14O3/c1-8(14)9-4-5-10-11(15)7-13(2,3)16-12(10)6-9/h4-6H,7H2,1-3H3 1572.0;708.0;1772.0;1672.0;2020.0;2384.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C][C]([C])[C])=O;107.0026:C1([C][C]([C])O[c][c]1)=O;111.0432:C1([C][C]([C])O[c][c]1)=O;111.0809:c([c])([c])OC([C])([C])[C];125.0594:C1([C]C([C])([C])O[c][c]1)=O;183.0979:C([C])([c][c][c]OC([C])([C])[C][C]=O)=O 218.094294308 CNP0081628 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ZBQWMRJUOVGMTE 101.89983407876376 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0081628 0.7790896087189563
0.6128240743370427 InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3 1572.0;708.0;1772.0;1672.0;2020.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C][C]([C])[C])=O;107.0026:C1([C][C]([C])O[c][c]1)=O;111.0432:C1([C][C]([C])O[c][c]1)=O;111.0809:c([c])([c])OC([C])([C])[C];125.0594:C1([C]C([C])([C])O[c][c]1)=O;183.0979:C([C])([c][c][c]C([C]C([C])([C])[O])=O)=O 218.094294308 CNP0271027 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA CKWLEUNYCBGFGC 101.84393242644136 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0271027 0.7784398719599224
0.6099947959238124 InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C])[C][C][O];107.0026:[C](=[C])[C]1[C]([c][c]O1)[O];111.0432:[C](=[C])[C]1[C]([c][c]O1)[O];111.0809:C(=[C])([C])[C][C]([c][c])[O];125.0594:C(=[C])([C])[C]1[C]([c][c]O1)[O];183.0979:C(=[C])([C])[C]([C]([c][c][c]C([C])=O)[O])[O] 218.094294308 CNP0206678 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA KWZYQHQNOWRQRG 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0206678 0.7763779602726993
0.6099947959238124 InChI=1S/C13H14O3/c1-9(15)10-3-4-12-11(7-10)5-6-13(2,8-14)16-12/h3-7,14H,8H2,1-2H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])[C]([C])[C][O];107.0026:[C]1=[C][c][c]O[C]1[C][O];111.0432:[C](=[C])C([C])([C][O])O[c];111.0809:[C](=[C][c][c])[C]([C])[C][O];125.0594:[C]1=[C][c][c]OC1([C])[C][O];183.0979:[C](=[C][c][c][c]C([C])=O)C([C])([C][O])[O] 218.094294308 CNP0277753 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA RTFMELNIBACUEH 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0277753 0.7759636763319884
0.6099947959238124 InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C])C1([C])[C]O1;107.0026:[c]1[C][C]([C]2[C]O2)O[c]1;111.0432:[c]1[C][C]([C]2[C]O2)O[c]1;111.0809:[c]1[C][C]([C]([C])[C])O[c]1;125.0594:[c]1[C][C](C2([C])[C]O2)O[c]1;183.0979:C([C])([c][c][c][C][C](C1([C])[C]O1)[O])=O 218.094294308 CNP0307311 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GZARMOBQFMOKEQ 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0307311 0.777091203616989
0.6069338397925036 InChI=1S/C13H14O3/c1-7(2)9-5-13(15)16-12-6-11(14)8(3)4-10(9)12/h4-7,14H,1-3H3 1256.0;1056.0;808.0;2132.0;2132.0;2184.0;1572.0 2 79.0206:[C]([C])[c][c]c=O;107.0026:[c]1[c][c]c([c]c1[O])o;111.0432:[C]([C])([C])[c][c]c(=O)o;111.0809:[C]([C])([C])c([c])[c][c]o;121.1015:[C]([C])([C])c([c])c([c])[c][c];125.0126:[c]([C])c([c][c]oc=O)[O];125.0594:[C]([C])([C])[c][c]c(=O)o[c] 218.094294308 CNP0324129 C13H14O3 79.0206:[C5H5O-2H]+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA UFVKXIXGJJWITR 100.86504684728249 79.0206_248.0;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0324129 0.772388404597131
0.6060768247137324 InChI=1S/C13H14O3/c1-9-12(14)11(16-13(9)15)8-7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3 1156.0;908.0;808.0;2032.0;796.0;808.0 2 85.0636:[C]([C])=C([C][C])[O];107.0026:C1([C])=[C][C]([C])OC1=O;111.0432:C1([C])=[C][C]([C])OC1=O;111.0809:[C]([C][c])[C]C(=[C][C])[O];125.0126:[C]([C])[C]1C(=[C]C(=O)O1)[O];125.0594:[C]([C])[C]1[C]=C([C])C(=O)O1 218.094294308 CNP0121014 C13H14O3 85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA HVEBVQQBKOIZHU 100.72262133003228 85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 6 36 1166 1166_CNP0121014 0.7902728027241911
0.6014549522003764 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 1572.0;708.0;2396.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C][O])[C][C];107.0026:[c]([c][c]C([C])=O)[c][O];111.0432:C(=[C])([C][O])[C]([C])O[c];111.0809:C(=[C])([C][O])[C][C][c][c];125.0594:C(=[C])([C][O])[C]1[C][c][c]O1;183.0979:C(=[C])([C][O])[C]([C][c][c][c]C([C])=O)[O] 218.094294308 CNP0240267 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JRWKMIYLVXKKAN 99.95452214521636 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0240267 0.7714984635406359
0.5914619511462641 InChI=1S/C13H14O3/c14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2 2032.0;1156.0;2020.0;972.0;2032.0;1244.0;808.0 2 79.0206:[C](=[C][c][c])[C][O];85.0636:[C](=[C])[C][C][C][O];107.0026:[C](=[C][c][c])[C]O[C]=O;111.0432:[C]1[C][C]([C])OC([C]1)=O;111.0809:[C](=[C][c])[C][C][C]([C])[O];125.0126:[C](=[C])[C]OC([C][C][O])=O;125.0594:[C](=[C])[C]1[C][C][C]C(=O)O1 218.094294308 CNP0187056 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA LATSAVAHDMSYNE 98.2938065064038 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0187056 0.8032341579169759
0.5881240857936813 InChI=1S/C13H14O3/c1-7-8(2)13(14)16-12-9(3)11(15-4)6-5-10(7)12/h5-6H,1-4H3 1772.0;1324.0;1572.0;1572.0;2384.0;2132.0;2284.0;1584.0 2 79.0206:[c]([c])c([c])O[C];85.0636:[c]([C])c([c])O[C];107.0026:c1([C])[c][c][c]oc1=O;111.0432:[c]([C])c([C])c(=O)o[c];111.0809:[c]([c][c])c([c][C])O[C];121.1015:c([C])([c][C])c([c])[c][c][C];125.0126:c([C])([c]O[C])[c]oc=O;125.0594:[c]([c])c(c([C])[c]o)O[C] 218.094294308 CNP0387045 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA TVWLCJVDJFYZSD 97.73909374681654 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0387045 0.7594764059425682
0.5821057267279667 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,7,9,13,15H,1,6H2,2H3 1672.0;1324.0;1936.0;1572.0;2132.0;2396.0;1584.0 2 79.0206:[c]1[C][C]Oc1[c];85.0636:[C]([C])(c([c])[c])[O];107.0026:[C]([C]=O)[C]1[C][c][c]O1;111.0432:C(=[C])([C]=O)[C]([C])O[c];111.0809:[C]([C])([c][c]c([C])[c])[O];125.0594:[c]([c]c([c])[C]([C])[O])[c][O];183.0979:C(=[C])([C]=O)[C]([C][c][c][c][C]([C])[O])[O] 218.094294308 CNP0319195 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JGDJUARGKBAZTQ 96.7389154253794 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0319195 0.7611557142095118
0.5773531912325907 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,8,14H,7H2,1-2H3 1572.0;1355.0;1772.0;1672.0;2679.0;2648.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C])([C][O])[c][c];107.0026:[C]([C][O])c1[c][c][c]o1;111.0432:[C]([C][O])c1[c][c][c]o1;111.0809:[C]([C])([C][O])[c][c][c][c];125.0594:[C]([C])([C][O])c1[c][c][c]o1;183.0979:[c]([c][c]C([C])=O)[c]o[c][C]([C])[C][O] 218.094294308 CNP0313660 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JQXRWQWSAPEQHU 95.94910163686438 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0313660 0.7581465603624672
0.5773531912325907 InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(16-11)13(2,3)15/h4-7,15H,1-3H3 1572.0;1355.0;1772.0;1672.0;2679.0;2648.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[c]([c])C([C])([C])[O];107.0026:[c]1[c]c([C]([C])[O])o[c]1;111.0432:[c]1[c]c([C]([C])[O])o[c]1;111.0809:[c]([c])[c][c]C([C])([C])[O];125.0594:[c]1[c]c(C([C])([C])[O])o[c]1;183.0979:[c]([c][c]C([C])=O)[c]o[c]C([C])([C])[O] 218.094294308 CNP0366741 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JJKBKOOIAOIYSD 95.94910163686438 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0366741 0.7571634870041606
0.5731882029916655 InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,8,14H,1-3H3 1772.0;1324.0;1572.0;1932.0;2384.0;2396.0;1584.0 2 79.0206:[c][c]c([c])[C][O];85.0636:[C]([C])(c([c])[c])[O];107.0026:[C]([C])=C1C([c][c]O1)=O;111.0432:[C]([C])([c][c][c][c][O])[O];111.0809:[c]([c])[c]O[C]=C([C])[C];125.0594:[c]([c]c([c])[C]([C])[O])[c][O];183.0979:C([C])([C])=C(C([c][c][c][C]([C])[O])=O)[O] 218.094294308 CNP0151837 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ROWWZMMEUAEBOW 95.25693107971944 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0151837 0.7529779314523196
0.5595095922236525 InChI=1S/C13H14O3/c1-8-7-10(14)12-9(13(8)16-3)5-4-6-11(12)15-2/h4-7,14H,1-3H3 1684.0;1324.0;2648.0;1324.0;2648.0;2648.0;1836.0 2 79.0206:c([C])([c][c][O])[c];85.0636:c([C])([c])[c]O[C];107.0026:c([c])(c([c])[c][O])O[C];111.0432:c([C])([c][c][O])[c]O[C];111.0809:c([C])([c])c([c][c])O[C];125.0594:c([C])([c]c([c])[O])[c]O[C];183.0979:c([C])([c]c([c]c([c])O[C])[O])[c]O[C] 218.094294308 CNP0186055 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA FJUIVSGSOQEMSM 92.98371178386824 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0186055 0.741825553246121
0.5594584894340895 InChI=1S/C13H14O3/c1-3-4-11-6-10-5-9(8(2)14)7-12(15)13(10)16-11/h3-5,7,11,15H,6H2,1-2H3 1584.0;708.0;1056.0;1224.0;2296.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:[C]([C])=[C][C]([C][c][c])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:[C]([C])=[C][C]([C])O[c][c][O] 218.094294308 CNP0154547 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA FOPGKSTYILHGIZ 92.97521911971714 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0154547 0.7448067491694418
0.5594584894340895 InChI=1S/C13H14O3/c1-7(2)12-6-10-4-9(8(3)14)5-11(15)13(10)16-12/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:C(=[C])([C])[C]([C][c][c])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:C(=[C])([C])[C]([C])O[c][c][O] 218.094294308 CNP0320548 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA GWXUAIFBKMNTQY 92.97521911971714 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0320548 0.7456799977035731
0.5316126934116435 InChI=1S/C13H14O3/c1-3-4-5-6-11(14)10-7-9(2)12(15)8-13(10)16/h3-8,15-16H,1-2H3 796.0;796.0;896.0;1572.0;448.0 2 79.0206:[C](=[C])[C]=[C][C]=O;107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]1[c][c]c([c]c1[O])[O];125.0126:c([c])([C]=O)c([c][c][O])[O];125.0594:c1([C])[c][c]c([c]c1[O])[O] 218.094294308 CNP0127405 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA YNRLVGAXEGGYPN 88.34758537093144 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0127405 0.7279267236435691
0.5316126934116435 InChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3 796.0;796.0;896.0;1572.0;448.0 2 79.0206:[C](=[C])[C]=[C][C]=O;107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]1[c][c]c([c]c1[O])[O];125.0126:c([C])([c][O])c([c][C]=O)[O];125.0594:[c]1[c][c]c(c([C])c1[O])[O] 218.094294308 CNP0237827 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA GHQDBAZVONWVHX 88.34758537093144 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0237827 0.7279267236435691
0.508160814722799 InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3 1572.0;448.0;1672.0;1224.0;1772.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C][C]=C([C])[C]=O;107.0026:[c]([c]c([c])[C]=O)[c][O];111.0432:[c]([c][c]C([C])=O)[c][O];111.0809:[C]([C]=[C][C])c([c])[c][O];125.0594:[C]([C]=C([C])[C]=O)[c][c][O] 218.094294308 CNP0294620 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA ZDMKUBRRBGKXQT 84.45016741938701 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0294620 0.7158388962112535
0.5011931951341662 InChI=1S/C13H14O3/c1-8(2)11-6-9-5-10(14-3)7-12(15-4)13(9)16-11/h5-7H,1H2,2-4H3 1572.0;1672.0;1324.0;2648.0;2779.0;1967.0 2 79.0206:c1([c])[c][c]o[c]1;107.0026:[c]1[c][c]oc1[c]O[C];111.0432:c([c])([c][c]O[C])O[C];125.0126:[c]([c]c([c]o)O[C])O[C];125.0594:c([c])([c]c([c])O[C])O[C];183.0979:C(=[C])([C])[c]o[c]c([c][c]O[C])O[C] 218.094294308 CNP0224345 C13H14O3 79.0206:[C5H2O]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H8O2-H]+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA PXDFJYIPGZJZIZ 83.29223350609301 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 6 36 1166 1166_CNP0224345 0.7100247980424549
0.4983266655898805 InChI=1S/C13H14O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-7,15H,1-3H3 1572.0;448.0;1672.0;1224.0;2167.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C][C]=O;107.0026:[c]([c]c([c])[C]=O)[c][O];111.0432:[c]([c][c]C([C])=O)[c][O];111.0809:C([C])([C])=[C][C][c][c][O];125.0594:C([C])([C])=[C]C([c][c][O])=O 218.094294308 CNP0305880 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA WRPLDZOTTANZGJ 82.81585104425443 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0305880 0.7094485530774374
0.491733574560197 InChI=1S/C13H14O3/c1-9(2)8-16-13-5-4-11(10(3)15)6-12(13)7-14/h4-8H,1-3H3 1572.0;1324.0;1572.0;1324.0;1324.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C]O[c];107.0026:c([c])([c][c][C]=O)[C]=O;111.0432:C([C])([c][c][c][C]=O)=O;111.0809:[c]([c])[c]O[C]=C([C])[C];125.0594:C([C])([C])=[C]O[c][c][C]=O 218.094294308 CNP0162387 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA IENDYULYLWXGDA 81.72015923737682 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0162387 0.7057974838489061
0.4794416195560141 InChI=1S/C13H14O3/c1-8-6-9-4-5-10(14)13(16-3)12(9)11(7-8)15-2/h4-7,14H,1-3H3 1684.0;1324.0;1584.0;1836.0;2648.0;2648.0;2548.0 2 79.0206:[c]([c])[c][c]O[C];85.0636:[c]([C])[c][c]O[C];107.0026:[c]1[c][c][c]c(c1[O])[O];111.0432:[c]([c])c(c([c])O[C])[O];111.0809:c([C])([c][c])[c][c]O[C];125.0126:[c]([c]O[C])c([c][O])O[C];125.0594:[c]([c][c][c])c([c]O[C])[O] 218.094294308 CNP0151726 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA VQTFXJZYQVWHJA 79.67738532026344 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0151726 0.6953007366931216
0.4738156217258871 InChI=1S/C13H14O3/c1-3-4-9-6-10(14)7-12-13(9)11(15)5-8(2)16-12/h5-7,14H,3-4H2,1-2H3 1772.0;1772.0;1056.0;1836.0;1224.0;1672.0 2 79.0206:[c]([C])[c]c([c])[O];85.0636:[C]([C])[c][c][c][O];107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[c]([C])o[c][c]c([c])[O];111.0809:[C]([C])[C][c][c]c([c])[O];125.0594:c([C])([c])o[c][c]c([c])[O] 218.094294308 CNP0431684 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA MTUIMYFLUWYOLY 78.74241267993006 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0431684 0.6941614653972006
0.4544505543908629 InChI=1S/C13H14O3/c1-13(9-16-13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-8H,9H2,1-2H3 1256.0;1532.0;1672.0;348.0;1324.0 2 79.0206:[C](=[C])C([C][C])=O;85.0636:C([C])([C]([C])[C])=O;107.0026:[C](=[C][c])C([C]1[C]O1)=O;111.0432:[C](=[C])C(C1([C])[C]O1)=O;125.0594:[C](=[C][c])C(C1([C])[C]O1)=O 218.094294308 CNP0364151 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA JZHPLWCDDUICIM 75.52417323456355 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0594_137.8 5 36 1166 1166_CNP0364151 0.6951206302920299
0.4466267963284923 InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16) 1772.0;1060.0;972.0;1772.0;808.0 2 79.0206:[C](=[C][c][c])[C][O];85.0636:[C]([C])[C]([C]=[C])[O];111.0432:[C]([C]=[C]C(=O)[O])[C][C];111.0809:[c]([c])[c][C]=[C][C]([C])[O];125.0594:[C]([C]=[C]C(=O)[O])[C][C]=[C] 218.094294308 CNP0123014 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA HZIQVOBBWHKQIJ 74.22395948514959 79.0206_248.0;85.0636_137.8;111.0432_237.7;111.0809_327.3;125.0594_137.8 5 36 1166 1166_CNP0123014 0.6937215516668838
0.423500441716041 InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3 2548.0;1584.0;2648.0;1784.0;2448.0 2 79.0206:c([c])([c])[c]O[C];111.0432:[c]([c])c([c]O[C])O[C];125.0126:c([c])(c([c]O[C])O[C])[O];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:[c]([c])[c]c(c(c([c])O[C])O[C])O[C] 218.094294308 CNP0207753 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H6O2]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA RANYXVFYAIGDFE 70.38063968905907 79.0206_248.0;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 5 36 1166 1166_CNP0207753 0.6616449065394615
0.423500441716041 InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 2548.0;1584.0;2648.0;1784.0;2448.0 2 79.0206:c([c])([c])[c]O[C];111.0432:[c][c]c([c]O[C])O[C];125.0126:[c]([c]c([c]O[C])O[C])[O];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:[c]([c])[c]c(c([c][c]O[C])O[C])O[C] 218.094294308 CNP0330800 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H6O2]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA WYZRFRHDHZZWIH 70.38063968905907 79.0206_248.0;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 5 36 1166 1166_CNP0330800 0.661532316923265
0.4161839038636152 InChI=1S/C13H14O3/c1-7-5-10-12(6-11(7)15-4)16-9(3)8(2)13(10)14/h5-6H,1-4H3 1772.0;1324.0;1572.0;1836.0;1932.0;1584.0 2 79.0206:[c]([c])c([c])O[C];85.0636:[c]([C])c([c])O[C];107.0026:c1([C])[c]c([c][c]o1)=O;111.0432:[c]([C])o[c][c][c]O[C];125.0126:[c]([c]c([c]c=O)o)O[C];125.0594:c([C])([c])c([c][c]o)O[C] 218.094294308 CNP0133607 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H7O2]+;125.0126:[C6H4O3]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA GUZZHVQENWCZPV 69.16471978995254 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 6 36 1166 1166_CNP0133607 0.6590797570181928
0.4020296805873952 InChI=1S/C13H14O3/c1-9(2)6-12(15)11-7-10(8-14)4-5-13(11)16-3/h4-8H,1-3H3 1324.0;448.0;1572.0;1224.0;1324.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C][C]=O;107.0026:c([c])([c][c][C]=O)[C]=O;111.0432:[c]([c][c][C]=O)[c]O[C];125.0594:[c]([c]c([c])[C]=O)[c]O[C] 218.094294308 CNP0291991 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA PVTAYIFLKAIHGG 66.81245946067033 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0594_137.8 5 36 1166 1166_CNP0291991 0.6540132060603892
0.3914287811994341 InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3 1572.0;1672.0;1324.0;1684.0;1572.0 2 79.0206:C(#[C])[c][c][C][O];107.0026:C(#[C])c([c][C][O])[c][O];111.0432:[c]([c])c([c][C][O])O[C];125.0126:[c]([c][c][O])c([c][C][O])[O];125.0594:[c]([c])c(c([C][O])[c])O[C] 218.094294308 CNP0288635 C13H14O3 79.0206:[C5H3O]+;107.0026:[C6H4O2-H]+;111.0432:[C6H8O2-H]+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA GNRILTNARVCLOD 65.05071848779002 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0288635 0.6464779232890415
0.3715589431238627 InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3 1572.0;1324.0;2648.0;1836.0 2 79.0206:c1([c][c]o[c]1)[c];111.0432:c([c])(c([c])O[C])O[C];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:C(=[C])([C])[c]o[c][c]c([c]O[C])O[C] 218.094294308 CNP0318031 C13H14O3 79.0206:[C5H2O]+H+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA QKZBZZKLSFFYAH 61.74859226423721 79.0206_248.0;111.0432_237.7;125.0594_137.8;183.0979_137.8 4 36 1166 1166_CNP0318031 0.634550496712086
0.369894155767261 InChI=1S/C13H14O3/c1-14-10-7-8-12(16-3)13-9(10)5-4-6-11(13)15-2/h4-8H,1-3H3 1684.0;1324.0;2648.0;1836.0 2 79.0206:[c]([c][c])[c]O[C];111.0432:[c]([c][c]O[C])[c]O[C];125.0594:[c]([c][c]O[C])c([c])O[C];183.0979:[c]([c][c]O[C])c([c]c([c])O[C])O[C] 218.094294308 CNP0114288 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA XHNBKOCLAIWDRP 61.471924786325935 79.0206_248.0;111.0432_237.7;125.0594_137.8;183.0979_137.8 4 36 1166 1166_CNP0114288 0.6303215407680012
0.2924044236814953 InChI=1S/C13H14O3/c14-12(10-13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-9,12,14H,10H2,(H,15,16) 896.0;972.0;808.0 2 85.0636:[C]([C]=[C])=[C][C][O];111.0432:[C]([C])=[C][C][C]C(=O)[O];125.0594:[C]([C]=[C])=[C][C][C]C(=O)[O] 218.094294308 CNP0171347 C13H14O3 85.0636:[C5H6O+2H]+H+;111.0432:[C6H6O2]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA OSPMYBMOVIBYNI 48.59407065368072 85.0636_137.8;111.0432_237.7;125.0594_137.8 3 36 1166 1166_CNP0171347 0.6085367905089802
0.2875409079984776 InChI=1S/C13H14O3/c1-8-6-9-11(15-2)4-5-12(16-3)13(9)10(14)7-8/h4-7,14H,1-3H3 1684.0;2648.0;1324.0;1836.0 2 79.0206:[c]([c][c])[c]O[C];107.0026:c([c])([c]O[C])[c][c][O];111.0432:[c]([c][c]O[C])[c]O[C];125.0594:[c]([c][c]O[C])c([c])O[C] 218.094294308 CNP0123980 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA MNKGODVTPDJAHN 47.78581330329508 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0594_137.8 4 36 1166 1166_CNP0123980 0.5837759346807931
1.0 InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3 1172.0;612.0;348.0;808.0;348.0;1172.0;808.0;696.0;712.0;972.0;1385.0 2 87.0437:[C]([C])C(=O)O[C];96.9972:C(#[C])C#C[C]=C=[C][C];97.0653:C(=[C])=[C][C]([C][C])[O];111.0434:[C](=[C])[C]([C][C][C]=O)[O];111.0815:[C]([C])=C=[C][C]([C][C])[O];115.075:[C]([C][C][C])C(=O)O[C];125.0588:C(=[C])=[C][C]([C][C][C]=O)[O];127.0742:[C](=[C])[C][C][C]C(=O)O[C];129.0536:[C]([C][C]([C])[O])C(=O)O[C];143.0704:[C](=[C])[C]([C][C]C(=O)O[C])[O];155.0708:C(=[C])=[C][C]([C][C]C(=O)O[C])[O] 204.078644244 CNP0251700 C12H12O3 87.0437:[C4H7O2]+;96.9972:[C8H2-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H10O3-H]+;143.0704:[C7H10O3]+H+;155.0708:[C8H11O3]+ UHFFFAOYSA JTZDCGBXBVCDGU 165.86317188305554 87.0437_62.0;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;155.0708_51.8 11 52 1050 1050_CNP0251700 1.0
0.9198301626167964 InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3 2384.0;1156.0;1572.0;1520.0;2284.0;1244.0;2196.0;1056.0;2132.0;1639.0;1772.0;1932.0;2132.0;696.0 2 87.0437:[C]([C])([C]=[C][O])[O];91.0557:[c]1[c][c]c([c][c]1)[C];96.9972:[C]([C]=[C]O[C]=O)[O];97.0653:[C]([C])[C]([C]=[C][c])[O];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C]([C]=[C][c][c])[O];115.075:[C]([C])[C]([C]=[C]O[C])[O];120.9803:[C]([C]=C1[c][c]C(=O)O1)[O];125.0588:[C]([C])[C]([C]=C([c][c])[O])[O];127.0742:[C]([C])[C]([C]=C([c][c])[O])[O];129.0536:[C]([C])[C]([C]=[C]O[C]=O)[O];143.0704:[C]([C])[C]([C]=C([c])O[C]=O)[O];149.0246:[c]([c])c1[c]C(=[C][C][O])OC1=O;155.0708:[C]([C])[C]([C]=C([c][c])O[C]=O)[O] 204.078644244 CNP0277142 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA RAGLCXMIVOLFJJ 152.56594836532864 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 14 52 1050 1050_CNP0277142 0.9999849747625993
0.864085405513465 InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3 2384.0;708.0;696.0;1672.0;2284.0;1244.0;2196.0;1539.0;2132.0;1639.0;1772.0;2132.0;696.0 2 87.0437:C([C])([C]([C])[O])=O;91.0557:[c]1[c][c]c([C])[c][c]1;96.9972:[C]([C])([C]=O)O[C]=O;97.0653:C([C])([C]([C])[C][c])=O;111.0434:[C]([C])C([C])([C])O[C]=O;111.0815:C([C])([C]([C])[C][c][c])=O;115.075:[C]([C])C([C])([C])O[C]=O;125.0588:c1([c])[C][C]([C])OC([c]1)=O;127.0742:C([C])(C([C])([C][c][c])[O])=O;129.0536:C([C])(C([C])([C])O[C]=O)=O;143.0704:C([C])(C([C])([C][c])O[C]=O)=O;149.0246:c1([c])[C]C([C])([C]=O)OC([c]1)=O;155.0708:C([C])(C([C])([C][c][c])O[C]=O)=O 204.078644244 CNP0286459 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA IINYZTCAHWRWNY 143.3199461363196 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 13 52 1050 1050_CNP0286459 0.9857335577639001
0.8100896476189333 InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15) 1555.0;448.0;808.0;808.0;937.0;1191.0;796.0;612.0;972.0 2 87.0437:[C]([C][C])C(=O)[O];97.0653:C(=[C])=[C][C]([C][C])[O];111.0434:[C](=[C])[C][C][C]C(=O)[O];115.075:[C](=[C])[C]([C][C][C][O])[O];125.0588:C(=[C])=[C][C][C][C]C(=O)[O];127.0742:C(=[C])=[C][C]([C][C][C][O])[O];129.0536:[C](=[C])[C]([C][C]C(=O)[O])[O];143.0704:C(=[C])=[C][C]([C][C]C(=O)[O])[O];155.0708:[C]([C])=C=[C][C]([C][C]C(=O)[O])[O] 204.078644244 CNP0252443 C12H12O3 87.0437:[C4H5O2+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H9O2+H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H9O3+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA JBHZDNMPKRGXNW 134.36403846370305 87.0437_62.0;97.0653_92.3;111.0434_82.2;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;155.0708_51.8 9 52 1050 1050_CNP0252443 0.9766414235878371
0.7215766036371728 InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14) 1639.0;2384.0;1060.0;2384.0;1684.0;2284.0;2020.0;696.0;1056.0;2120.0 2 91.0557:[c]1[c][c]c([C])[c][c]1;97.0653:c([c])([c])[C]([C])O[C];111.0434:C(=[C])([C][C]O[C])[C]=O;111.0815:[c]([c])c([c])[C]([C])O[C];115.075:C(=[C])([C][C]O[C])[C][O];125.0588:[c]([c])[c][C]=C([C])C(=O)[O];129.0536:C(=[C])([C][C]O[C])C(=O)[O];143.0704:[c][C]=C([C][C]O[C])C(=O)[O];149.0246:c1([c])[C]=C([C][C]([c]1)[O])C(=O)[O];155.0708:[c]([c])[C]=C([C][C]O[C])C(=O)[O] 204.078644244 CNP0104736 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MFOLLHFXHIMCQW 119.68298423586384 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0104736 0.9691173947671752
0.6990015683304935 InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3 708.0;696.0;1772.0;1672.0;2132.0;1244.0;2032.0;448.0;1068.0;2132.0 2 87.0437:C([C])([C]([C])[O])=O;91.0557:[c]1[c][c][c]c([c]1)[C];96.9972:[C]([C])([C]=O)O[C]=O;97.0653:C([C])([C][C][C][c])=O;111.0434:C([C])([C][C][C][C]=O)=O;111.0815:C([C])([C][C][C][c][c])=O;125.0588:[c]([c])[c][C]1[C][C]OC1=O;127.0742:C([C])([C]([C][C][c][c])[O])=O;129.0536:C([C])([C]1[C][C]C(=O)O1)=O;149.0246:[c]([c])[c][C]1[C][C]([C]=O)OC1=O 204.078644244 CNP0212523 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H6O2+2H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA MQUNWUCIENKGJI 115.93861727452604 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;149.0246_94.8 10 52 1050 1050_CNP0212523 0.9654205613552304
0.697278132551015 InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3 1672.0;612.0;2032.0;1572.0;2384.0;2284.0;1932.0;1439.0;2396.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];96.9972:c([c])([c][O])C(=O)[O];97.0653:[C]([C])[C][C]=[C]O[C];109.1007:[C]([C])[C][C]=[C][c][c][c];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:C1(=[C])[c]c([c][O])C(=O)O1;125.0588:[C]([C])[C][C]=[C]OC([c])=O;127.0742:[C]([C])[C][C]=C([c])O[C]=O;149.0246:[c]1[c][c]c(c2c1[C]OC2=O)[O];155.0708:[C]([C])[C][C]=[C]OC([c][c][O])=O 204.078644244 CNP0111291 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4HO3]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA XLFDJKJEYMKLJX 115.652762749605 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 11 52 1050 1050_CNP0111291 0.9758794594405373
0.6652219252712308 InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3 2384.0;696.0;1504.0;1572.0;1268.0;1672.0;2384.0;1416.0;1672.0;796.0 2 87.0437:[C]1([C])[C](O[C])O1;91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[C](=[C])[C]([C][C])O[C];111.0434:[C](=[C])C1([C]([C])O1)O[C];125.0588:[C](=[C])C1([C]([C])O1)O[C][c];127.0742:[C](=[C][c])C1([C]([C])O1)O[C];129.0536:[C]1([C])[C](O[C][c][c][O])O1;143.0704:[C]1([C])[C](O[C][c]c([c])[O])O1;149.0246:[c]1[c][c]c(c([C]O[C][O])[c]1)[O];155.0708:[C](=[C])C1([C]([C])O1)O[C][c][c][O] 204.078644244 CNP0366696 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA OTIAMLFJMRYJPA 110.33581853163928 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0366696 0.9655374644657666
0.6598875809609458 InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3 1672.0;612.0;1572.0;2032.0;2296.0;2284.0;1932.0;1439.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];96.9972:[c]([c]C(=O)[O])[c][O];97.0653:[C]([C])[C][C]=[C]O[C];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:C1(=[C])c([c]C(=O)O1)[c][O];125.0588:[C]([C])[C][C]=C([c])O[C]=O;127.0742:[C]([C])[C][C]=C([c][c][O])[O];149.0246:[c]1[c][c]c(c2c1C(=O)O[C]2)[O];155.0708:[C]([C])[C][C]=C([c][c][O])O[C]=O 204.078644244 CNP0264121 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4HO3]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA FCZPMYNMCGYTCA 109.45104726441907 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0264121 0.9712180617316767
0.6453317005634951 InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3 2384.0;696.0;1504.0;1920.0;1932.0;1672.0;2384.0;1416.0;2032.0;796.0 2 87.0437:[C]1([C])[C]O[C]O1;91.0557:[c]([c][c])[c][C]=[C][C];97.0653:[C](=[C])[C]([C][C])O[C];111.0434:[C](=[C])[C]1[C]([C])O[C]O1;125.0588:[C](=[C])[C]O[C]([c])O[C][C];127.0742:[C](=[C][c])[C]1[C]([C])O[C]O1;129.0536:[C]([C])O[C]([c]c([c])[O])[O];143.0704:[C]1([C])[C]O[C]([c]c([c])[O])O1;149.0246:[c]1[c][c]c(c([c]1)[C]([O])O[C])[O];155.0708:[C](=[C])[C]1[C]([C])O[C]([c][c][O])O1 204.078644244 CNP0230609 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MQNPAODYALMZAI 107.03676277214753 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0230609 0.9630085842494681
0.638026605423625 InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3 2396.0;2384.0;1044.0;2196.0;1532.0;2284.0;2296.0;1224.0;2296.0;1224.0 2 91.0557:[c]1[c]c([c])[c][c][c]1;97.0653:[C]([C])[C]Oc([c])[c];111.0434:[C]([C])[C]O[c][c][c]o;111.0815:[C]([C])[C]Oc([c][c])[c];115.075:[C]([C])[C]O[c][c][c]o;125.0588:[C]([C])[C]Oc([c])[c][c]o;127.0742:[C]([C])[C]Oc([c])[c][c]o;143.0704:[C]([C])[C]O[c][c][c]oc=O;149.0246:[c]1[c][c]c([c]c1O[C])oc=O;155.0708:[C]([C])[C]Oc([c])[c][c]oc=O 204.078644244 CNP0407292 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H9O]+;111.0434:[C6H8O2-H]+;111.0815:[C7H10O]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA FCCCOTWGEKNZMI 105.82511652134116 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0407292 0.9743163746906797
0.6105344398048907 InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3 1772.0;708.0;1572.0;2032.0;2296.0;1256.0;2132.0;2384.0;1932.0;2284.0 2 91.0557:[c]1[c][c][c][c]c1[C];96.9972:[c]([c]c(=O)o)O[C];97.0653:[c]([C])c([c][c])O[C];111.0434:[c]([C])c([c][c]o)O[C];111.0815:[c]([C])[c]c([c][C])O[C];120.9803:[c]1[c]oc([c]c1O[C])=O;125.0588:[c]([C])c([c]c([c])o)O[C];129.0536:c([C])([c]O[C])c(=O)o[c];149.0246:[c]([c])c1[c]c([c]c(=O)o1)O[C];155.0708:[c]([C])[c]c(c([C])c(=O)o)O[C] 204.078644244 CNP0290315 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA XGEYOGHILMHPDG 101.26517872988364 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0290315 0.9806334417322976
0.6094926591870669 InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3 1684.0;708.0;1572.0;2032.0;2396.0;1256.0;2132.0;2396.0;1932.0;2384.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[C]([C])Oc([c])[c][c];111.0434:[C]([C])Oc([c])[c][c]o;111.0815:[C]([C])Oc([c])[c][c][c];120.9803:c1([c])c([c]c(=O)o[c]1)[O];125.0588:[C]([C])Oc([c])c([c])[c]o;129.0536:[C]([C])Oc([c]c(=O)o)[c];149.0246:c1([c])c([c]c(=O)oc1[c])O[C];155.0708:[C]([C])Oc([c]c(=O)o)[c][c][c] 204.078644244 CNP0344251 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA UQNGBKYOCBSSOA 101.09238569220506 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0344251 0.9811937230422986
0.608174433477285 InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3 1684.0;708.0;1572.0;2032.0;2384.0;1256.0;2132.0;2384.0;1932.0;2548.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[C]([C])Oc([c])[c][c];111.0434:[C]([C])Oc([c])[c][c]o;111.0815:[C]([C])O[c][c][c][c][C];120.9803:c1([c])[c]c([c]c(=O)o1)[O];125.0588:[C]([C])Oc([c])[c]c([c])o;129.0536:[C]([C])O[c][c]c(=O)o[c];149.0246:c1([c])c([c])oc([c]c1O[C])=O;155.0708:[C]([C])O[c][c]c(=O)o[c][c][c] 204.078644244 CNP0155325 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA UWYBUCACTOISFA 100.87374059472285 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0155325 0.9798499670704574
0.6066879829031975 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 2120.0;960.0;2032.0;1572.0;2396.0;2284.0;708.0;2384.0;808.0;2132.0 2 91.0557:[C]([C])[C]c([c])[c][c];96.9972:[c]([c][c]oc=O)[O];97.0653:[C]([C])[C][c][c]c=O;109.1007:[C]([C])[C]c([c])[c][c][c];111.0434:[C]([C])[C][c][c]c(=O)o;111.0815:[C]([C])[C]c([c])[c][c]o;120.9803:[c]([c]c([c][c])oc=O)[O];125.0588:[C]([C])[C][c][c]c(=O)o[c];127.0742:[C]([C])[C]c([c]c(=O)o)[c];149.0246:[c]1[c]c([c]c([c]1)oc([c])=O)[O] 204.078644244 CNP0175046 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4H2O3-H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA GQJVOVBBBZRUBH 100.6271931876573 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8 10 52 1050 1050_CNP0175046 0.96925665009246
0.60561091059464 InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3 1772.0;708.0;1572.0;2032.0;2384.0;1256.0;2132.0;2384.0;1932.0;2648.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[c]([C])c([c][c])O[C];111.0434:[c]([C])c([c][c]o)O[C];111.0815:c([C])([c])[c][c][c]O[C];120.9803:[c]1[c]c([c]c(=O)o1)O[C];125.0588:[c]([C])c([c]c([c])o)O[C];129.0536:c([C])([c]O[C])c(=O)o[c];149.0246:c1([c])c([c])oc([c]c1O[C])=O;155.0708:[c]([c])[c]oc(c([C])[c]O[C])=O 204.078644244 CNP0036401 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA FUBFYCNQPDAEKI 100.44854655821256 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0036401 0.9793284793703847
0.5842192733531724 InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3 1656.0;1856.0;1044.0;1756.0;1756.0;1656.0;1592.0;1308.0;1144.0 2 91.0557:[C]([C])[C]([C])C([C])=[C];97.0653:[C]([C])(C([C])=O)[C][C];109.1007:[C]=[C]C(=[C])[C]([C])[C][C];111.0434:C([C])(C(=[C][C][C])[O])=O;111.0815:[C](=[C])C([C]([C])[C][C])=O;125.0588:[C]([C])([C]=O)[C]([C])[C]=[C][O];127.0742:[C]([C])([C]=O)[C]([C])[C]=[C][O];149.0246:[C](=[C][C]=[C]C(C(=[C])[O])=O)[C]=O;155.0708:[C]([C])([C]=O)[C]([C])[C]=C([C]=O)[O] 204.078644244 CNP0141230 C12H12O3 91.0557:[C7H9-2H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA VLCRZPUGQUYCEU 96.90046175357104 91.0557_53.1;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0141230 0.9475619366749222
0.5751654317977547 InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3 2032.0;972.0;1932.0;2044.0;1672.0;2032.0;1572.0;1932.0;1672.0 2 91.0557:[C](=[C][c][c])[C]([C])[C];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[c]([c][c][O])O[C]([C])[C];111.0815:[C](=[C])C([C])([C])O[c][c];125.0588:[c]([c][c]O[C])O[C]([C])[C];127.0742:[c]([c][c]O[C])O[C]([C])[C];143.0704:[c]([c][c]O[C][O])O[C]([C])[C];149.0246:c1([C])[c]c2c([c]c1[O])O[C]O2;155.0708:[c]([c]c1[c]O[C]O1)O[C]([C])[C] 204.078644244 CNP0281488 C12H12O3 91.0557:[C7H8-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;143.0704:[C7H9O3+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA KOSABCBYTYWFGL 95.39876287546284 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;143.0704_51.8;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0281488 0.9535472580971194
0.5690730799018439 InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3 2396.0;1156.0;1224.0;708.0;1651.0;2284.0;2020.0;1672.0;2020.0 2 87.0437:[C]([C][C]([C])[O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:c([c])([c])O[C]([C])[C];111.0434:C1([C][C]([C])O[c][c]1)=O;111.0815:c([c])([c])OC([C])([C])[C];115.075:C([C]C([C])([C])[O])([c])=O;125.0588:C1([C]C([C])([C])O[c][c]1)=O;127.0742:[C]([C]C([C])([C])O[c][c])=O;149.0246:[c]1[c]c([c]c([C]=O)c1[O])[C]=O 204.078644244 CNP0270953 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+ UHFFFAOYSA PVXPKUDFWXXKME 94.38826606577932 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0270953 0.952439248212913
0.5572048538560707 InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3 2384.0;1156.0;1224.0;808.0;1651.0;2284.0;2120.0;1672.0;2144.0 2 87.0437:[C](=[C])[C]([C][O])[O];91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:C(=[C])([C])[C]O[c][c];111.0434:[C](=[C])[C]1[C]([c][c]O1)[O];111.0815:C(=[C])([C])[C][C]([c][c])[O];115.075:C(=[C])([C])[C]([C][O])O[c];125.0588:C(=[C])([C])[C]1[C]([c][c]O1)[O];127.0742:C(=[C])([C])[C]([C][O])O[c][c];149.0246:[c]1[c]c([c]c(c1[O])[C][O])[C]=O 204.078644244 CNP0204712 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA UMQLEWQTCIYWDC 92.41976444920228 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0204712 0.954333331093773
0.5523390751533065 InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15) 896.0;612.0;1672.0;1772.0;1160.0;448.0;808.0 2 87.0437:[C](=[C])[C]C(=O)[O];91.0557:[c]1[c][c][c]c([c]1)[C];96.9972:[C]([C]C(=O)[O])[C]=O;111.0434:C([C])(C(=[C])[C][C]=O)=O;125.0588:[c]([c])[c][C]=[C][C]C(=O)[O];129.0536:C([C])(C(=[C])[C]C(=O)[O])=O;149.0246:[c]([c])[c][C]=C([C]C(=O)[O])[C]=O 204.078644244 CNP0051082 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA BNQYXFAVUMPZFG 91.6127109598808 87.0437_62.0;91.0557_53.1;96.9972_54.4;111.0434_82.2;125.0588_51.8;129.0536_139.1;149.0246_94.8 7 52 1050 1050_CNP0051082 0.9478250830308007
0.5463449175041567 InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3 1936.0;612.0;2032.0;2184.0;2384.0;1439.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];97.0653:[C]([C])[C][C]=[C]O[C];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:[c]([c]c1[c]C(=O)O[C]1)[O];125.0588:[C]([C])[C][C]=[C]OC([c])=O;127.0742:[C]([C])[C][C]=[C]OC([c])=O;149.0246:[c]1[c]c([c]c2c1C(=O)O[C]2)[O] 204.078644244 CNP0297169 C12H12O3 91.0557:[C7H8-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H4O3]+H+ UHFFFAOYSA NRENRLOUWSVYIA 90.61850095942576 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8 8 52 1050 1050_CNP0297169 0.9577660240356852
0.5358491525437676 InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3 1324.0;1784.0;1572.0;1584.0;2298.0;1672.0;2184.0;1784.0;1672.0 2 87.0437:[c]([C][O])[c]o[c];91.0557:[c]1[c]c([C])c([c])-[c]1;97.0653:[C]([C])O[C][c][c][c];111.0434:c1([C][O])[c]o[c][c]-[c]1;111.0815:[C]([C])O[C][c][c][c][c];115.075:[C]([C])O[C][c][c]o[c];125.0588:[C]([C])O[C][c][c]o[c][c];127.0742:[C]([C])O[C][c][c]o[c][c];149.0246:[c]([C]=O)c-1[c]o[c]c([C][O])[c]1 204.078644244 CNP0223210 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H9O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA VQSGSHVNMAGNDE 88.87764009175659 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0223210 0.9433017499015686
0.5356182172338229 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3 2648.0;1324.0;2448.0;1684.0;1936.0;2648.0;2648.0;2548.0;1836.0 2 87.0437:c([c])([c]O[C])[O];97.0653:[c]([c][c][c]O[C])[c];111.0434:[c]([c])c(c([c])O[C])[O];125.0588:[c]([c])c([c][c]O[C])O[C];127.0742:[c]([c])c([c][c]O[C])O[C];129.0536:[c]([c]O[C])c([c][O])O[C];143.0704:c([c])([c]c([c][O])O[C])O[C];149.0246:[c]1[c][c]c([c][O])c(c1[O])O[C];155.0708:[c]([c])c(c([c][c]O[C])O[C])[O] 204.078644244 CNP0204663 C12H12O3 87.0437:[C4H5O2+H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA LBRYEFANWPVRTK 88.83933642874933 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0204663 0.9540289881262556
0.5169714307469635 InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3 1772.0;1324.0;1355.0;2167.0;1572.0;2779.0;1903.0;2779.0;1784.0 2 87.0437:C([C])(=O)O[C][c];91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([C]O[C]=O)[c]o;111.0434:c1([C][O])[c]o[c]c1[c];120.9803:c1([C]O[C]=O)[c]o[c][c]1;125.0588:[C]([C])O[C]c1[c]o[c][c]1;129.0536:C([C])(=O)O[C]c([c]o)[c];149.0246:c1([C]O[C]=O)[c]oc([c])c1[c];155.0708:[c]([c])[c]c([C]OC([C])=O)[c]o 204.078644244 CNP0104795 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;111.0434:[C6H4O2+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA NEXKHBCOINCRPZ 85.74652127661275 87.0437_62.0;91.0557_53.1;96.9972_54.4;111.0434_82.2;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0104795 0.9441683224431716
0.5167922836946888 InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2 2032.0;1416.0;1932.0;1616.0;2032.0;2032.0;2020.0;1224.0;2020.0 2 87.0437:[C]([C]O[c][c])[O];91.0557:c1([C])[c][c][c][c][c]1;97.0653:[C]([C])[c][c][c]O[C];111.0434:[C]1[C]Oc([c])c([c])O1;111.0815:[C]([C][C])[c][c][c]O[C];125.0588:[C]([C])[c][c][c]O[C][C][O];127.0742:[C]([C])[c][c][c]O[C][C][O];149.0246:c1([C])[c]c(c([c]c1[C]=O)[O])[O];155.0708:[C]([C])C([c][c][c]O[C][C][O])=O 204.078644244 CNP0200814 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA HROJNZXITRNBCB 85.71680737828896 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0200814 0.9440686962582321
0.5025906523880763 InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3 1324.0;1584.0;2448.0;1784.0;2548.0;2648.0;2648.0;2648.0;1836.0 2 87.0437:c([c])([c]O[C])[O];91.0557:c1([C])[c][c][c][c][c]1;97.0653:c([C])([c][c])[c][c][O];111.0434:[c]([c])c(c([c])O[C])[O];125.0588:[c]([C])[c]c([c][c]O[C])[O];127.0742:[c]([C])[c]c([c][c]O[C])[O];129.0536:c([c])(c([c][c][O])O[C])[O];149.0246:[c]1[c]c([c])c([c][O])c(c1[O])[O];155.0708:[c]([C])[c]c([c]c([c][O])O[C])[O] 204.078644244 CNP0333045 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA DBTACUKZKRPCNL 83.36127976386052 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0333045 0.9483956094143435
0.4861663760730751 InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3 696.0;1324.0;1144.0;1584.0;2384.0;2167.0;1224.0;1672.0 2 87.0437:[C]([C][C]O[C])=O;91.0557:c1([C])[c][c][c][c][c]1;97.0653:[C]1[C][C]([c][c]1)O[C];111.0434:C1([C][C]([c][c]1)O[C])=O;111.0815:c([C])([c])[c][c][C]O[C];125.0588:c1([c])[C]([C]C([c]1)=O)O[C];149.0246:c([c])([C]=O)c1[c][C]([C]C1=O)[O];155.0708:c([c])([C]=O)[c]C([C][C]O[C])=O 204.078644244 CNP0173524 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H5+H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA VNNRAAJVRAAXSH 80.63709719837068 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0173524 0.9414738023648905
0.4857855182630031 InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3 2384.0;972.0;1224.0;1520.0;1936.0;2284.0;2196.0;1672.0;2144.0 2 87.0437:C([C])([C])([C][O])[O];91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[C](=[C][c])[C]([C])[C][O];111.0434:[C](=[C])C([C])([C][O])O[c];111.0815:[C](=[C][c][c])[C]([C])[C][O];115.075:[c]([c])[c]O[C]([C])[C][O];125.0588:[C]1=[C][c][c]OC1([C])[C][O];127.0742:[c]([c])[c]OC([C])([C])[C][O];155.0708:[c]([c][c][C]=O)[c]O[C]([C])[C][O] 204.078644244 CNP0290174 C12H12O3 87.0437:[C4H7O2]+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA UNLCPKHCCDBTTN 80.5739269139557 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;155.0708_51.8 9 52 1050 1050_CNP0290174 0.9477878490010361
0.4795557193380911 InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15) 1144.0;1672.0;1244.0;2384.0;2384.0;2167.0;2120.0;1224.0 2 91.0557:c1([C])[c][c][c][c][c]1;97.0653:c([C])([c])[c][c][C][O];109.1007:[c]([C])[c][c][c][C][C][C];111.0434:c([C])([c])[c][c]C(=O)[O];125.0588:[c]([C])[c]c([c][C])C(=O)[O];127.0742:[C]([C])[C][c]c([c])C(=O)[O];149.0246:[c]1[c]c([c]c([c]1)C(=O)[O])[C]=O;155.0708:[C]([C])([C][c]c([c])C(=O)[O])[C]=O 204.078644244 CNP0185451 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H3O3+H]+H+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA ASNYCVAGBSOWNP 79.54063270407615 91.0557_53.1;97.0653_92.3;109.1007_60.7;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0185451 0.9404502681119458
0.4719459014815801 InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3 2396.0;1056.0;1584.0;1268.0;2384.0;2384.0;1224.0;1836.0 2 87.0437:[c]([c][c]o)O[C];91.0557:c1([C])[c][c][c][c][c]1;97.0653:[c]([C])[c]c([c])O[C];111.0434:[c]([C])o[c][c][c]O[C];125.0588:[c]([C])[c]c([c][c]o)O[C];127.0742:c([C])([c])o[c][c][c]O[C];149.0246:[c]1[c]c([c]c(c1c=O)o)O[C];155.0708:c([C])([c]c=O)o[c][c][c]O[C] 204.078644244 CNP0195673 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA OEHFEOYDZHWBEM 78.27844417694293 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0195673 0.9571468464441393
0.4599022231864617 InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 1044.0;1584.0;1932.0;1224.0;2384.0;1932.0;2384.0 2 91.0557:c([C])([c])c([c])[c][c];97.0653:[C]([C])Oc([c][c])[c];111.0434:[C]([C])O[c][c]c([c])o;111.0815:[C]([C])Oc([c][c][c])[c];125.0588:[C]([C])Oc([c][c])[c][c]o;129.0536:[C]([C])O[c][c][c]oc=O;149.0246:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0396412 C12H12O3 91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H8O2]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA NKRISXMDKXBVRJ 76.28084149377547 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;129.0536_139.1;149.0246_94.8 7 52 1050 1050_CNP0396412 0.9657970125610732
0.4573579095840578 InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2 1508.0;1324.0;808.0;2396.0;1168.0;348.0;1772.0 2 87.0437:[C]([C])C(=O)O[C];91.0557:[c]1[c][c][c][c]c1[C];97.0653:[C]([C])C(=[C][C])[C]=O;111.0434:[C]([C])C1=[C][C]OC1=O;111.0815:[C][C]c([c])[c]c([c])[O];125.0588:[C]([C][c])C1=[C][C]OC1=O;149.0246:[C]([C][c][c]c([c])[O])[C]C(=O)[O] 204.078644244 CNP0091210 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H7O3-2H]+ UHFFFAOYSA SNAMPGKXBVNYLM 75.85883356941555 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0091210 0.9372577820809193
0.4490900834569833 InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3 1520.0;1324.0;2132.0;1268.0;1168.0;348.0;2120.0 2 87.0437:C([C])([C][C][O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C]([C])=[C]C([C][C])=O;111.0434:C1([C])=[C]C([C][C]O1)=O;111.0815:C([C])(=[C])O[C]([C])[c][c];125.0588:C1([C])=[C]C([C][C]([c])O1)=O;149.0246:[c]([c][c][C]([C][C]=O)[O])c([c])[O] 204.078644244 CNP0367597 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H7O3-2H]+ UHFFFAOYSA STTXNQGVHWYOHI 74.48750570340138 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0367597 0.9358136529682108
0.4476738499594451 InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14) 2132.0;972.0;2032.0;2296.0;1572.0;2384.0;1936.0 2 91.0557:[c][c][c][c][c][C]=[C];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[C]=[C][c]c([c])C(=O)[O];111.0815:[c]([c])[c]OC([C])([C])[C];120.9803:c([c])([c]c([c])[O])C(=O)[O];149.0246:[c]1[c][c]c(c([C])c1C(=O)[O])[O];155.0708:[C](=[C][c][c]C(=O)[O])C([C])([C])[O] 204.078644244 CNP0211793 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA NIJGYQOZSCMMDG 74.25260472337266 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;149.0246_94.8;155.0708_51.8 7 52 1050 1050_CNP0211793 0.94347346472324
0.4462425355053109 InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3 1044.0;1584.0;1932.0;2284.0;1224.0;2384.0;1672.0;2384.0 2 91.0557:c([C])([c])c([c])[c][c];96.9972:[c]([c][c]oc=O)[O];97.0653:[C]([C])c([c])c([c])[O];109.1007:[C]([C])[c][c][c]c([C])[c];111.0434:[c]([C])[c]c(=O)o[c][c];111.0815:[C]([C])c([c][c])c([c])[O];125.0588:[C]([C])c([c])c([c][c]o)[O];149.0246:c1([C])[c][c]c([c]c1[O])oc=O 204.078644244 CNP0198875 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H2O3-H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA QHDTWGXIYHPUKI 74.01520236804791 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 8 52 1050 1050_CNP0198875 0.9548074732065883
0.413996275049301 InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3 1224.0;1684.0;1324.0;2648.0;1324.0;1324.0 2 97.0653:[C](=[C])[c]c([c])O[C];111.0434:[c]1[c]c([c]o1)[c]O[C];125.0588:[C](=[C])c([c]O[C])[c]O[C];127.0742:[C](=[C])c([c]O[C])[c]O[C];149.0246:[c]1[c]c(c([c][c][O])o1)[c]O[C];155.0708:[c]([c]c([c][c]O[C])o[c])O[C] 204.078644244 CNP0127838 C12H12O3 97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA DJTVRBJOMCDZFQ 68.66673532744696 97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0127838 0.9415335653709846
0.408406530056819 InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3 2396.0;808.0;2296.0;1268.0;2120.0;1572.0;2284.0 2 87.0437:c([C])([c][O])[c][O];91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[c]([c][c])c([c][C])[O];111.0434:C([C])([C])=C([C]=O)O[c];111.0815:C([C])([C])=[C]O[c][c][C];125.0588:C([C])([C])=C(C([c][c])=O)[O];149.0246:[c]1[c]c([C]=O)c(c([C])c1[O])[O] 204.078644244 CNP0302808 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA JGXZTJOAESABNX 67.73960249297646 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0302808 0.9311216327376486
0.396963263927824 InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14) 2132.0;808.0;1256.0;1572.0;2132.0;2284.0 2 91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:C(=[C])([C])[C]([C])O[c];111.0434:[c]([c]c([C])[c])C(=O)[O];111.0815:C(=[C])([C])[C]([C])O[c][c];120.9803:[c]([c][c]c([c])[O])C(=O)[O];149.0246:[c]1[c]c([c]c([C])c1[O])C(=O)[O] 204.078644244 CNP0235748 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;149.0246:[C8H6O3-H]+ UHFFFAOYSA PDOQMNZGRZWFOX 65.84158607611941 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;149.0246_94.8 6 52 1050 1050_CNP0235748 0.935634327339416
0.3909501538949623 InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) 972.0;2032.0;2284.0;1572.0;2384.0;1672.0 2 91.0557:[c]([c])[c]c([C]=[C])[c];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[C]=[C][c][c][c]C([O])=O;111.0815:[C](=[C])C([C])([C])O[c][c];149.0246:[c]1[c]c([c]c([C])c1[O])C([O])=O;155.0708:[c]([c][c]C([O])=O)[c]O[C]([C])[C] 204.078644244 CNP0291328 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA AXICIBPYBONRSP 64.84423257318716 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0291328 0.9379819605701419
0.3895539397863542 InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3 2648.0;1355.0;1224.0;1903.0;2548.0;2579.0;1672.0;2679.0 2 87.0437:C([C])([C])([c]o)[O];91.0557:[c]1[c][c][c]c([c])[c]1;97.0653:[c][c][c]C([C])([C])[O];111.0434:[c]1[c]c([C]([C])[O])o[c]1;111.0815:[c]([c])[c][c]C([C])([C])[O];115.075:[c]([c])o[c]C([C])([C])[O];125.0588:[c]1[c]c(C([C])([C])[O])o[c]1;127.0742:[c]([c])oc([c])C([C])([C])[O] 204.078644244 CNP0313897 C12H12O3 87.0437:[C4H7O2]+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+ UHFFFAOYSA AUICRIQYGBSWOB 64.61265207250554 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5 8 52 1050 1050_CNP0313897 0.9303460343843255
0.3851235733630419 InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 1324.0;2261.0;1672.0;1672.0;1324.0;1572.0 2 87.0437:[c]([C][O])c([c])[O];91.0557:C(#CC(=[C])[C])[c][c];111.0434:[c]([c])c(c([C][O])[c])[O];125.0588:[c]([c])c(c([C][O])[c][C])[O];129.0536:[c]([c][c][O])c([c][C][O])[O];149.0246:C(#[C])c(c([C][O])c([c])[O])[c][O] 204.078644244 CNP0112877 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H5+H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA PWAULXVZWSFORA 63.87781744493078 87.0437_62.0;91.0557_53.1;111.0434_82.2;125.0588_51.8;129.0536_139.1;149.0246_94.8 6 52 1050 1050_CNP0112877 0.9247006851352567
0.377077009584933 InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3 1044.0;1584.0;1932.0;1224.0;2196.0;1936.0 2 91.0557:c([C])([c])c([c])[c][c];97.0653:[C]([C])Oc([c][c])[c];111.0434:[C]([C])O[c][c][c][c]o;111.0815:[C]([C])O[c][c][c][c][C];125.0588:[C]([C])Oc([c][c][c]o)[c];149.0246:[c]1[c]c([c][c]c1oc=O)O[C] 204.078644244 CNP0063284 C12H12O3 91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;111.0815:[C7H9O+H]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA CAJUPFPBROFVEL 62.543188853934325 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0063284 0.9457146711534826
0.3641902800503754 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3 2448.0;1684.0;2648.0;1936.0;2648.0;1836.0 2 97.0653:[c]([c][c][c]O[C])[c];111.0434:[c]([c][c][O])c([c])O[C];125.0588:c([c])([c]c([c])O[C])O[C];127.0742:c([c])([c]c([c])O[C])O[C];149.0246:[c]1[c]c([c]c([c][O])c1O[C])[O];155.0708:[c]([c][c][O])c([c][c]O[C])O[C] 204.078644244 CNP0306128 C12H12O3 97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA RZALGXFYOJDZQD 60.40575501813355 97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0306128 0.9330208994412467
0.353755579303689 InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3 2396.0;796.0;2296.0;1268.0;2132.0;1572.0 2 87.0437:c([C])([c][O])[c]o;91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:c([C])([c][C])[c][c]o;111.0434:[c]([C])c([C])c(=O)o[c];125.0588:c([C])(c([C])c(=O)o)[c][c];149.0246:[c]1[c][c]c(c([C])c1[O])oc=O 204.078644244 CNP0366014 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA GNBLUSRSAGXTJN 58.67502245463766 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0366014 0.9445219697607766
0.3477178954034628 InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3 2396.0;796.0;2284.0;1932.0;2132.0;1572.0 2 87.0437:[c]([c][c]o)O[C];91.0557:c([C])([c][C])c([c])[c];97.0653:c([C])([c][C])[c][c]o;111.0434:[c]([C])c([C])c(=O)o[c];125.0588:[c]([C])c([C])c(=O)o[c][c];149.0246:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0398471 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H7]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA JDNSAFIIOVPTOF 57.67359305211888 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0398471 0.9522538226276844
0.3436257049985446 InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3 2648.0;1936.0;1684.0;1936.0;2648.0;1836.0 2 87.0437:[c]([c][O])[c]O[C];97.0653:[c]([c])c([c][c])O[C];111.0434:[c]([c]c([c])[O])[c]O[C];125.0588:[c]([c])c([c]c([c])[O])O[C];149.0246:[c]1[c]c(c([c]c1[O])[c]O[C])[O];155.0708:[c]([c]c([c][c]O[C])[O])[c]O[C] 204.078644244 CNP0261790 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MMBZMGUCDXYLBU 56.99484937160975 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0261790 0.9301648184782298
0.3336271587675705 InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3 2648.0;1224.0;1324.0;2679.0;1324.0;1324.0 2 87.0437:[c]([c]O[C])o[c];97.0653:[C](=[C][C][O])c([c])[c];111.0434:[c]1[c][c]c([c]O[C])o1;125.0588:[C](=[C][C][O])[c][c][c]O[C];127.0742:[C](=[C][C][O])[c][c][c]O[C];155.0708:[C](=[C][C][O])[c][c]c([c]o)O[C] 204.078644244 CNP0197783 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA NMQOOBMDIGBWOU 55.33645877952101 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;155.0708_51.8 6 52 1050 1050_CNP0197783 0.9296047280904293
0.3234403841378941 InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3 2396.0;808.0;1836.0;2120.0;1584.0 2 87.0437:[c]([c][c]o)O[C];97.0653:[c]([C])c([C])o[c][c];111.0434:[c][c]c([c][c]o)O[C];125.0588:[c]([C])o[c][c]c([c])O[C];149.0246:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0434289 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA SZHIVDBQPBRRLY 53.64684802818505 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0434289 0.9394184085892182
0.3234222085686128 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:C([C])([C]=[C][O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C](=[C])C(=[C][C][C])[O];111.0434:[C](=[C])C(=[C]C([C])=O)[O];125.0588:[C](=[C][c])C(=[C]C([C])=O)[O] 204.078644244 CNP0159323 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA IWINXMWZYVGFKC 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0159323 0.9263962457122799
0.3234222085686128 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:C([C])([C][C]=O)=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C](=[C])C([C][C][C])=O;111.0434:[C](=[C])C([C]C([C])=O)=O;125.0588:[C](=[C][c])C([C]C([C])=O)=O 204.078644244 CNP0250085 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA ZSEPUIQKPYEGEY 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0250085 0.922990012528446
0.3234222085686128 InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:[C](=[C])C(=O)O[C];91.0557:[c]1[c]c([C])[c][c][c]1;97.0653:[C]([C]=[C])=[C][C]O[C];111.0434:[C]([C]=[C])=[C]C(=O)O[C];125.0588:[C]([C]=[C][c])=[C]C(=O)O[C] 204.078644244 CNP0255075 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA FNEKGFUDTMZXKA 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0255075 0.9263592639132423
0.3218970809146367 InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3 796.0;2284.0;1932.0;2132.0;1584.0 2 91.0557:C([C])([C])=[C][c][c][c];97.0653:C([C])([C])=[C][c][c][O];111.0434:[c]([c]c([c])O[C])[c][O];125.0588:C([C])([C])=[C]C(=O)O[c][c];149.0246:[c]1[c]c([c][c]c1O[C]=O)O[C] 204.078644244 CNP0288951 C12H12O3 91.0557:[C7H7]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA WOLQUKSJQUNZOM 53.39087086039824 91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0288951 0.9219991313543493
0.3198894020495726 InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14) 2298.0;1572.0;1803.0;2548.0;2648.0;2167.0 2 87.0437:[c]([C][C][O])[c]o;91.0557:[c]1[c]c([C])[c][c][c]1;111.0434:c1([C][C][O])[c]o[c][c]1;125.0588:c([C])([c])[c][c][C]C(=O)[O];149.0246:[c][c]c1[c]c([C]C(=O)[O])[c]o1;155.0708:[c]([C])[c][c]o[c][c][C]C(=O)[O] 204.078644244 CNP0278410 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H5+H]+H+;111.0434:[C6H4O2+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA AQIAZHNIQWVFEH 53.05787087571613 87.0437_62.0;91.0557_53.1;111.0434_82.2;125.0588_51.8;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0278410 0.919982129105793
0.3197462336351342 InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15) 448.0;448.0;896.0;1680.0;837.0 2 87.0437:[C](=[C])[C]C(=O)[O];91.0557:[C](C#CC#[C])[C]=[C];97.0653:[C]([C])[C]=[C][C][C][O];111.0434:[C]([C])[C]=[C][C]C(=O)[O];125.0588:[C](C#[C])[C]=[C][C]C(=O)[O] 204.078644244 CNP0388141 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA KGYQVRFIVASXSR 53.0341245083839 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0388141 0.9136057174123476
0.3170139311888105 InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3 712.0;1324.0;1772.0;896.0 2 91.0557:[C]([C])=[C][C]=[C][c][c];111.0434:[c]1[c]c([c]c([c]1)[O])[O];125.0588:[C](=[C])[c][c]c([c][c][O])[O];149.0246:c1([C])[c]c([c]c(c1[C]=O)[O])[O] 204.078644244 CNP0251480 C12H12O3 91.0557:[C7H8-H]+;111.0434:[C6H4O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA OCJOUESZDWTZOX 52.580936158092825 91.0557_53.1;111.0434_82.2;125.0588_51.8;149.0246_94.8 4 52 1050 1050_CNP0251480 0.9219413312185647
0.3118129459852075 InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3 612.0;448.0;908.0;1680.0;837.0 2 87.0437:[C]([C])OC([C])=O;91.0557:C(C#[C])#C[C]=[C][C];97.0653:[C]([C])=[C][C]O[C][C];111.0434:[C]([C])=[C][C]OC([C])=O;125.0588:C(#[C])[C]=[C][C]OC([C])=O 204.078644244 CNP0114163 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA GIGGXKLEONLSKG 51.71828425530639 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0114163 0.9125074797741325
0.3023752802195963 InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15) 1672.0;1772.0;1572.0;1324.0;1324.0 2 91.0557:[C](=[C])[C][c][c][c][c];97.0653:[C](=[C])[C][c]c([c])[O];111.0434:[C](=[C]c([c])[c])C(=O)[O];125.0588:[C](=[C][c][c][c][C])C(=O)[O];149.0246:[C](=[C][c][c][c]c([c])[O])C(=O)[O] 204.078644244 CNP0256349 C12H12O3 91.0557:[C7H7]+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H6O2+2H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA MAYTXVQHJNLZKO 50.152923076249984 91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0256349 0.9207416600012518
0.1572215813198096 InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15) 808.0;1324.0;1324.0 2 91.0557:[c]1[c][c][c]c([c]1)[C];97.0653:[c]([c][c])[c][c][C][O];111.0434:[C]([C]=[C][c])=[C]C([O])=O 204.078644244 CNP0351460 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+ UHFFFAOYSA ZARZVGZUTZDJCT 26.077270166173378 91.0557_53.1;97.0653_92.3;111.0434_82.2 3 52 1050 1050_CNP0351460 0.9024698305909405
1.0 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-13(2)12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) 896.0;348.0;696.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C])[C][C][C]([C])[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])([C])[C]C(=O)[O];109.1018:[C]([C])[C][C][C][C]([C])[C];111.0802:[C]([C])[C][C]([C])[C][C]=O;139.1106:[C]([C])[C][C][C][C]([C])[C][C]=O;151.1476:[C]([C])[C][C][C][C][C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C][C][C]C(=O)[O] 228.208930136 CNP0273459 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JQEQRSJZNQFUBC 284.39797926746644 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0273459 0.8293849900279352
0.9977134198072692 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 896.0;348.0;796.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C][C][C])[C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];95.0855:[C]([C][C]([C])[C])[C][C];97.1013:[C]([C][C]([C])[C])[C][C];103.0765:[C]([C])[C]([C])C(=O)[O];109.1018:[C]([C])[C]([C])[C][C][C][C];111.0802:[C]([C][C][C])[C]([C])[C]=O;139.1106:[C]([C])[C]([C])[C][C][C]([C])[C]=O;151.1476:[C]([C])[C][C][C][C]([C])[C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C]([C])C(=O)[O] 228.208930136 CNP0218041 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ABQDDNHUZOOWMZ 283.74768048122075 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0218041 0.8285557199040623
0.9931830768859632 InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) 896.0;696.0;696.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C][C])[C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];103.0765:[C]([C])[C][C]C(=O)[O];109.1018:[C]([C][C][C][C])[C][C][C];111.0802:[C]([C][C])[C][C][C][C]=O;139.1106:[C]([C][C][C][C])[C][C][C][C]=O;151.1476:[C]([C][C][C][C][C]([C])[C])[C][C][C];169.1223:[C]([C][C][C][C][C])[C][C][C]C(=O)[O] 228.208930136 CNP0227243 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA OVRJJCKGCSPVGT 282.4592601090127 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0227243 0.8269127081927375
0.8896100589782013 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;348.0;448.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]C(=O)[O];109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;151.1476:[C]([C])[C][C][C][C][C][C][C][C][C] 228.208930136 CNP0262703 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA TUNFSRHWOTWDNC 253.0033031094121 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 12 48 1309 1309_CNP0262703 0.789350059105105
0.8562845426172209 InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 348.0;696.0;896.0;708.0;696.0;696.0;896.0;796.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C][C][C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C][C])C(=O)[O];89.0596:[C]([C][C])C(=O)[O];95.0855:[C]([C])[C][C]([C])[C][C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C][C][C])C(=O)[O];109.1018:[C]([C])[C][C][C]([C])[C][C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C]([C])[C][C][C]([C])[C][C][C]=O;169.1223:[C]([C][C][C])[C][C][C][C][C]C(=O)[O] 228.208930136 CNP0359154 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DKATXZUJCLGWLX 243.5255935983044 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 12 48 1309 1309_CNP0359154 0.7772639511397418
0.847841203692062 InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16) 348.0;696.0;896.0;796.0;348.0;448.0;796.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C][C][C][C][C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];95.0855:[C]([C][C][C][C])[C][C];97.1013:[C]([C][C][C][C])[C][C];103.0765:[C]([C])[C]([C])C(=O)[O];109.1018:[C]([C][C][C][C])[C]([C])[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C];169.1223:[C][C][C][C][C][C][C][C]([C])C(=O)[O] 228.208930136 CNP0189761 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QFIWFUDXERFOIY 241.1243250697188 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0189761 0.7742018198667481
0.8356327854082319 InChI=1S/C14H28O2/c1-4-12(2)8-6-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;696.0;896.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C][C][C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C][C])C(=O)[O];89.0596:[C]([C][C])C(=O)[O];95.0855:[C]([C])[C][C]([C])[C][C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C][C][C])C(=O)[O];109.1018:[C][C][C][C][C]([C])[C][C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C][C][C][C][C]([C])[C][C][C]=O;151.1476:[C]([C][C][C][C]([C])[C][C])[C][C][C] 228.208930136 CNP0313932 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA PSGIGILMTSKVKI 237.6522755797456 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 12 48 1309 1309_CNP0313932 0.7697742137085596
0.8316448630505825 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3 348.0;796.0;1268.0;1256.0;796.0;348.0;448.0;796.0;1268.0;796.0;1256.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1([C])[C]O[C]O1;89.0596:[C]1([C])[C]O[C]O1;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1([C])[C]O[C]([C])O1;109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C]O[C];139.1106:[C]([C])[C][C][C][C][C][C]O[C];169.1223:[C]([C])[C][C][C][C][C][C]1O[C][C]O1 228.208930136 CNP0078137 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZOJCTKZSRSUPTO 236.51811851975447 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 12 48 1309 1309_CNP0078137 0.7438888757226098
0.7825719716057107 InChI=1S/C14H28O2/c1-6-10(2)7-11(3)8-12(4)9-13(5)14(15)16/h10-13H,6-9H2,1-5H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;348.0;448.0;796.0;708.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])([C])[C][C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];97.1013:[C]([C])([C])[C][C]([C])[C];103.0765:[C][C][C]([C])C(=O)[O];109.1018:[C]([C])[C][C]([C])[C][C][C];111.0802:[C]([C])([C])[C][C]([C])[C]=O;139.1106:[C]([C])[C][C]([C])[C][C]([C])[C]=O;151.1476:[C]([C])[C][C]([C])[C][C]([C])[C][C][C] 228.208930136 CNP0346968 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA PXMIDIKFWCXFNC 222.56188735602123 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 11 48 1309 1309_CNP0346968 0.750530739206896
0.7696993497501075 InChI=1S/C14H28O2/c1-12(2)8-7-10-13(3)9-5-6-11-14(15)16-4/h12-13H,5-11H2,1-4H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C][C][C][C]([C])[C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C][C][C][C])[C][C]=O;139.1106:[C]([C][C][C]([C])[C][C])[C][C]=O;169.1223:[C]([C][C][C][C][C][C])[C]C(=O)O[C] 228.208930136 CNP0141781 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JTWLXNNSKYAPAD 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0141781 0.8612372179950045
0.7696993497501075 InChI=1S/C14H28O2/c1-6-7-8-11(2)9-12(3)10-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C]([C])[C][C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C]([C])([C])[C][C]([C])[C]=O;139.1106:[C]([C])[C][C]([C])[C][C]([C])[C]=O;169.1223:[C]([C])[C][C]([C])[C][C]([C])C(=O)O[C] 228.208930136 CNP0169550 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA UKJPOLUCWGYCQO 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0169550 0.8612372179950045
0.7696993497501075 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C]([C])[C][C][C]([C])[C]=O;139.1106:[C]([C])[C][C][C][C][C]([C])[C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0245672 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA IMZMJDATCHRVSX 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0245672 0.8612372179950045
0.768925750329598 InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;808.0;796.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C][C][C][C][C][C][C]=O;139.1106:[C]([C][C][C][C][C][C]=O)[C][C];169.1223:[C]([C][C][C][C][C]C(=O)[O])[C][C][C] 228.208930136 CNP0027527 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA GSRXTORWPQDOOY 218.6809296004581 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0027527 0.8609566580175704
0.768925750329598 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 348.0;796.0;708.0;796.0;348.0;448.0;808.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C][C]C(=O)[O] 228.208930136 CNP0210866 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JNDDPBOKWCBQSM 218.6809296004581 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0210866 0.8609566580175704
0.7573225602617661 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 348.0;796.0;808.0;796.0;348.0;448.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])OC([C][C])=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0263071 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA MMXKVMNBHPAILY 215.3810057921104 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0263071 0.9638622504367717
0.754989469484028 InChI=1S/C14H28O2/c1-5-6-7-9-12(2)10-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C]([C])[C]O[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C];169.1223:[C]([C])[C][C][C][C][C]([C])C(=O)O[C] 228.208930136 CNP0328765 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZFOFWJPEVDYXKK 214.71747948947407 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0328765 0.8559024109022157
0.727024976858223 InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3 696.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C][C]([C])[C]=O;139.1106:[C]([C][C][C][C]([C])[C]O[C])[C];169.1223:[C]([C][C][C][C]([C])C(=O)O[C])[C][C] 228.208930136 CNP0126145 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA WNNNNJOPCSUOIZ 206.7644342954552 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0126145 0.8457605762368177
0.7192352933927543 InChI=1S/C14H28O2/c1-3-5-7-9-13-10-11-14(16-13)15-12-8-6-4-2/h13-14H,3-12H2,1-2H3 348.0;1056.0;808.0;808.0;708.0;908.0;796.0;1256.0;808.0;1268.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1[C][C]O[C]1[O];89.0596:[C]1[C][C]O[C]1[O];95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1[C][C]O[C]1O[C];111.0802:[C]([C])[C][C]1[C][C][C]O1;139.1106:[C]([C])[C][C][C]O[C][C][C][C];169.1223:[C]([C])[C][C][C]1[C][C][C](O[C][C])O1 228.208930136 CNP0294670 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA CWNQUIYIENOMJD 204.5490640587427 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0294670 0.6880963044121213
0.7191320197061805 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]OC([C])=O;111.0802:[C]([C])[C][C][C]O[C][C];139.1106:[C]([C])[C][C][C][C][C]O[C][C];169.1223:[C]([C])[C][C][C][C][C][C][C]O[C]=O 228.208930136 CNP0114177 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA VZWGRQBCURJOMT 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0114177 0.9759064247799873
0.7191320197061805 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)16-14(3)15/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])OC([C])=O;111.0802:[C]([C])[C][C]([C])O[C][C];139.1106:[C]([C])[C][C][C][C]([C])O[C][C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0204455 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA XLJMENIXMPTZGN 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0204455 0.9759064247799873
0.7191320197061805 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])C(=O)O[C][C];111.0802:[C]([C])[C]O[C][C][C][C];139.1106:[C]([C])[C]O[C][C][C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0236979 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA YYOMLCJPYHLLRY 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0236979 0.9928529208724715
0.7162997043148677 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;360.0;460.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C]O[C][C][C];139.1106:[C]([C])[C][C]O[C][C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C][C]O[C]=O 228.208930136 CNP0186393 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA PUCQHFICPFUPKW 203.7141884570321 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0186393 1.0
0.7157220761801382 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;696.0;896.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C][C]C(=O)O[C];89.0596:[C][C]C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C]([C])[C][C]=O;139.1106:[C]([C])[C][C][C][C]([C])[C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0308441 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DQZFMUMNBXBWKT 203.54991218274697 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0308441 0.8416613725984591
0.709935328344488 InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3 348.0;1056.0;1256.0;808.0;696.0;896.0;796.0;1268.0;808.0;1256.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1[C][C]O[C]O1;89.0596:[C]1[C][C]O[C]O1;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1[C][C]([C])O[C]O1;111.0802:[C]([C])[C][C][C]O[C][C];139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C]1[C][C]O[C]([C][C])O1 228.208930136 CNP0096224 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JTGGXBHDIVDFHP 201.90417279175767 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0096224 0.6890257951329087
0.7063827373880173 InChI=1S/C14H28O2/c1-5-7-12(2)8-6-9-13(3)10-11-14(15)16-4/h12-13H,5-11H2,1-4H3 696.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C]([C])[C][C][C];103.0765:[C]([C][C])C(=O)O[C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C][C][C][C]([C])[C][C][C]O[C];169.1223:[C]([C][C][C]([C])[C][C]C(=O)O[C])[C] 228.208930136 CNP0433198 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H11O]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QLXCWEGEEQYBBE 200.89382310257352 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0433198 0.838274290587666
0.703345286691797 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])[C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0076649 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA AXTPGRJJIGEOOY 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0076649 0.9594941000016344
0.703345286691797 InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C][C][C];83.0852:[C][C][C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C][C][C][C][C])[C];103.0765:[C]([C])([C])[C]O[C]=O;111.0802:[C]([C][C][C])[C][C][C]=O;139.1106:[C]([C][C][C][C][C])[C][C][C]=O;169.1223:[C]([C][C][C][C][C])[C][C]C(=O)O[C] 228.208930136 CNP0134339 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DTJLMFONYDSQIM 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0134339 0.9594941000016344
0.703345286691797 InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0288450 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZRNCNTSXSYXHOW 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0288450 0.9751431494276496
0.703345286691797 InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-14(15)16-13(3)5-2/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])([C])O[C]=O;89.0596:[C]([C])([C])O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]([C])O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C]C(=O)O[C]([C])[C] 228.208930136 CNP0297370 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JZLKBEXSDCSXQH 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0297370 0.9594941000016344
0.6996658707800927 InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3 348.0;796.0;1303.0;808.0;696.0;896.0;796.0;1303.0;1103.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C][O];139.1106:[C]([C])[C][C][C][C][C]O[C][C];169.1223:[C]([C])[C][C][C][C]OC([C][C][C])=O 228.208930136 CNP0003070 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QOIIBPAJVWFEPE 198.98355981227064 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0003070 0.9749199910275704
0.6651547461362112 InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C][C])[C][C]([C])[C];103.0765:[C]([C])C(=O)O[C][C];111.0802:[C]([C])[C]O[C]([C])[C][C];139.1106:[C]([C])[C]O[C]([C])[C][C][C][C];169.1223:[C]([C][C][C][C]([C])O[C]=O)[C][C][C] 228.208930136 CNP0241889 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DHRLLFVOVDPRNS 189.1686657013031 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0241889 0.9732770754759261
0.664238081900903 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;460.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])[C]C(=O)[O];111.0802:[C]([C])O[C][C][C]([C])[C];139.1106:[C]([C])[C][C]O[C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0002721 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JHKZVDVMXZGMOX 188.90796824511472 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0002721 0.9811189005286091
0.664238081900903 InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;460.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]([C])C(=O)[O];111.0802:[C]([C])[C]([C])[C]O[C][C];139.1106:[C]([C])[C]([C])[C]O[C][C][C][C];169.1223:[C]([C])[C][C][C][C]OC([C]([C])[C])=O 228.208930136 CNP0326716 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA GPHARSQCLGLBRV 188.90796824511472 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0326716 0.9811189005286091
0.6609676996899628 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,2-13H2,1H3 348.0;796.0;696.0;796.0;348.0;448.0;796.0;696.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C]C([C])=O)[O];89.0596:[C]([C]C([C])=O)[O];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])C([C][C][O])=O;111.0802:[C]([C])[C][C][C]C([C])=O;139.1106:[C]([C])[C][C][C][C][C]C([C])=O 228.208930136 CNP0280181 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+ UHFFFAOYSA UBCVTAPCCQRPJS 187.97787815289104 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0280181 0.6810272884931764
0.6593094087283087 InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C][C])[C][C][C][C]=O;139.1106:[C]([C][C][C][C])[C][C][C][C]=O 228.208930136 CNP0309732 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+ UHFFFAOYSA TXYNTTGOJGLDCB 187.5062635543591 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0309732 0.8212022870721739
0.6556220170629655 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C]O[C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C]C(=O)O[C][C] 228.208930136 CNP0284530 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA SHGMLOSSRPFLKG 186.4575768159678 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0284530 0.9578354329335841
0.6445995284622291 InChI=1S/C14H28O2/c1-6-11(2)10-12(3)8-7-9-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])([C])[C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])([C])[C][C]([C])[C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C]([C])[C]O[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C] 228.208930136 CNP0126724 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H15O]+ UHFFFAOYSA HRSKFPUCYCOQAG 183.3228033314197 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0126724 0.815867479979385
0.6439133667126095 InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;808.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C]O[C];139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C][C][C]OC([C][C])=O 228.208930136 CNP0294728 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA CMNMHJVRZHGAAK 183.1276603163772 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0294728 0.9756049692779102
0.6114363949296272 InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 348.0;796.0;1303.0;808.0;796.0;696.0;896.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;103.0765:[C]([C])[C][C]O[C]=O;109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C][C]C(=O)O[C][C][C] 228.208930136 CNP0359123 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;103.0765:[C5H8O2+2H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA PBGWNXWNCSSXCO 173.89127516857053 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0359123 0.9622756057702854
1.0 InChI=1S/C13H22O3/c1-2-3-4-5-6-7-10-8-11(14)13(16)12(15)9-10/h4-7,10-16H,2-3,8-9H2,1H3 796.0;696.0;1244.0;1044.0;348.0;1044.0;1156.0;696.0;796.0;696.0;1244.0;1056.0;796.0;708.0;1156.0;696.0 2 79.0519:[C]([C])[C]=[C][C]=[C];81.0696:[C]([C])[C]=[C][C]=[C];91.0542:[C]([C])[C]=[C][C]=[C][C];93.0705:[C]([C])[C]=[C][C]=[C][C];95.0867:[C]([C])[C][C]=[C][C]=[C];97.0651:[C](=[C])[C]([C])[C][C][O];99.0432:[C]([C])[C]([C]([C])[O])[O];105.0443:[C]([C])([C]([C][O])[O])[O];107.0861:[C]([C])[C][C]=[C][C]=[C][C];109.1017:[C]([C])[C][C]=[C][C]=[C][C];119.0844:[C]([C])[C]=[C][C]=[C][C]([C])[C];133.1021:[C]([C])[C][C]=[C][C]=[C][C][C][C];135.1181:[C]([C])[C][C]=[C][C]=[C][C]([C])[C];139.0742:[C](=[C])[C]1[C][C][C]([C]([C]1)[O])[O];149.1321:[C]([C])[C][C]=[C][C]=[C][C]([C])[C][C];153.1271:[C]([C])[C][C]=[C][C]=[C][C][C][C][O] 226.156894564 CNP0381056 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;93.0705:[C7H9]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;105.0443:[C4H8O3]+H+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;119.0844:[C9H13-2H]+;133.1021:[C10H13]+;135.1181:[C10H16-H]+;139.0742:[C8H11O2]+;149.1321:[C11H15+H]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA ZKLGONMUSTXSKO 369.0285957473226 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 16 28 802 802_CNP0381056 1.0
0.9672567745818572 InChI=1S/C13H22O3/c1-9(5-6-12(14)16-4)11-7-8-13(3,15)10(11)2/h10-11,15H,1,5-8H2,2-4H3 1244.0;1044.0;908.0;708.0;796.0;708.0;1244.0;1044.0;908.0;908.0;708.0;796.0;708.0;348.0 2 79.0519:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C][C][C];93.0705:[C]1[C][C][C]([C])[C]1[C];95.0867:[C]1[C][C][C]([C])[C]1[C];97.0651:[C]1[C][C][C]C1([C])[O];99.0432:[C]([C][C]=[C])C(=O)[O];107.0861:[C][C][C](C(=[C])[C])[C][C];109.1017:[C][C][C](C(=[C])[C])[C][C];119.0844:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];133.1021:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];135.1181:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];139.0742:[C]([C]C(=[C])[C][C])C(=O)O[C];149.1321:[C][C]C(=[C])[C]1[C][C][C]([C])[C]1[C];153.1271:[C]1[C][C](C(=[C])[C])[C]([C])C1([C])[O] 226.156894564 CNP0336014 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA PLTWWOSCVCHERF 356.9454092510274 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0336014 0.9891541107858135
0.895942997057637 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3 908.0;796.0;708.0;708.0;1156.0;708.0;1044.0;348.0;796.0;796.0;1156.0;1044.0 2 81.0696:[C]([C])[C]=[C][C][C];93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]1[C][C][C]([C])[C]1[O];99.0432:[C]([C])[C]C(=O)O[C];107.0861:[C]([C])[C]=[C][C][C][C][C];109.1017:[C]([C])[C]=[C][C][C][C][C];133.1021:[C]([C])[C]=[C][C][C]1[C][C][C][C]1;135.1181:[C]([C])[C]=[C][C][C]1[C][C][C][C]1;139.0742:[C]1[C][C]([C][C]=O)[C]([C])[C]1[O];149.1321:[C]([C])[C]=[C][C][C]1[C]([C][C][C]1)[C];153.1271:[C]([C])[C]=[C][C][C]1[C][C][C][C]1[O] 226.156894564 CNP0241005 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H11O2]+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA OOYCGMQJIWHWHA 330.6285860738274 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0241005 0.9642543010603737
0.8769883508199131 InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3 1244.0;1044.0;1156.0;1056.0;1044.0;1144.0;1044.0;1044.0;1144.0;1244.0;1156.0;1056.0;796.0;1056.0;696.0 2 79.0519:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];91.0542:[C](=[C][C][C])[C]=[C][C];93.0705:[C](=[C][C][C])[C]=[C][C];95.0867:[C]([C])=[C]C([C])([C])[C];97.0651:[C](=[C][C][O])[C]=[C][C];99.0432:C([C])(=[C])[C]([C][O])[O];107.0861:[C](=[C])C(=[C][C])[C]([C])[C];109.1017:[C](=[C])C(=[C][C])[C]([C])[C];119.0844:[C](=[C])C(=[C][C])C([C])([C])[C];133.1021:[C](=[C][C][C])C(=[C][C])[C]([C])[C];135.1181:[C](=[C][C][C])C(=[C][C])[C]([C])[C];139.0742:[C](=[C][C]([C])[O])[C]=C([C])[C][O];149.1321:[C](=[C][C][C])C(=[C][C])C([C])([C])[C];153.1271:[C](=[C][C]([C])[O])C(=[C][C])[C]([C])[C] 226.156894564 CNP0115197 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;91.0542:[C7H8-H]+;93.0705:[C7H8]+H+;95.0867:[C7H11]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H7O2]+;107.0861:[C8H11]+;109.1017:[C8H11+H]+H+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA HODWUFMHAGVDJY 323.6337795898329 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 15 28 802 802_CNP0115197 0.9330457004059299
0.8627818745830066 InChI=1S/C13H22O3/c1-9-7-10(14)8-12(2,3)11(9)5-6-13(4,15)16/h5-7,10-11,14-16H,8H2,1-4H3 1044.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1044.0;908.0;1072.0;972.0;796.0;808.0;612.0 2 79.0519:[C]=[C][C]C([C])=[C];81.0696:[C]=[C][C][C]([C])[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])(=[C][C]([C])[O])[C];99.0432:[C](=[C][C])C([C])([O])[O];107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:C([C])(=[C])[C]C([C])([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C](=[C][C]C([C])=[C])C([C])([O])[O];149.1321:[C]=[C][C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O] 226.156894564 CNP0284407 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H15+H]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA PKTPPUCVSIVUJC 318.39118361360954 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0284407 0.9166379534940114
0.8454519269731796 InChI=1S/C13H22O3/c1-9-7-13(15,16)8-12(3,4)11(9)6-5-10(2)14/h5-7,10-11,14-16H,8H2,1-4H3 1044.0;1044.0;1520.0;1244.0;1044.0;1308.0;796.0;1056.0;1044.0;1244.0;1244.0;1044.0;796.0;1056.0;960.0 2 79.0519:[C](=[C])[C]C([C])=[C];81.0696:[C](=[C])[C][C]([C])[C];91.0542:[C](=[C][C][C])[C][C][C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C](=[C][C]([C])[O])[C][C];99.0432:[C]([C])=[C]C([C])([O])[O];107.0861:[C](=[C][C][C])[C]C([C])=[C];109.1017:C([C])(=[C])[C]C([C])([C])[C];119.0844:[C](=[C])[C](C([C])=[C])[C]([C])[C];133.1021:[C](=[C])[C](C([C])=[C])C([C])([C])[C];135.1181:[C](=[C])[C](C([C])=[C])C([C])([C])[C];139.0742:[C]1=[C]C([C]C([C])([C])[C]1)([O])[O];149.1321:[C](=[C][C][C])[C](C([C])=[C])[C]([C])[C];153.1271:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C] 226.156894564 CNP0211400 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H9]+;91.0542:[C7H9-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H8O2-H]+;107.0861:[C8H10]+H+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H17O]+ UHFFFAOYSA XEEADALXYJFRNI 311.9959373827804 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 15 28 802 802_CNP0211400 0.9056295162829333
0.8155351523610432 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3 1244.0;1044.0;1244.0;1044.0;960.0;1244.0;1044.0;1291.0;1291.0;1091.0;1044.0;1091.0;448.0 2 79.0519:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;107.0861:C([C])(=[C])[C]([C])[C]([C])[C];109.1017:C([C])(=[C])[C]([C])[C]([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C]([C][C][O])[C]C([C])=[C][C]=O;149.1321:[C]([C])[C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C]C([C]C([C])([C])[C]1[C])=O 226.156894564 CNP0168123 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H11O2]+;149.1321:[C11H17]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA RZMRKQQJGBTKOK 300.9557920583746 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 13 28 802 802_CNP0168123 0.9110430501545945
0.8008630102992784 InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3 1520.0;1320.0;1504.0;1404.0;1668.0;796.0;1156.0;1056.0;1168.0;1168.0;1068.0;796.0;1068.0;708.0 2 79.0519:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:[C]([C])[C]([C]([C])[C])[O];99.0432:[C]1[C]C([C])([O])O[C]1;107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:[C]([C])=[C][C][C][C]([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C]1[C]C([C])([O])O[C]1C([C])=[C];149.1321:[C]([C])[C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O] 226.156894564 CNP0002804 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;119.0844:[C9H12-H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA SJZGKFZUNCXEEW 295.5413520767163 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0002804 0.889129861604444
0.7582935775305446 InChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3 1256.0;796.0;1256.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C](=[C])[C][C][C][C];81.0696:[C]([C][C][C])=[C][C];93.0705:[C]([C][C][C][C][C])=[C];95.0867:[C]([C][C][C][C][C])=[C];97.0651:[C]([C][C][C][C][O])=[C];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C][C][C][C][C])=[C][C];109.1017:[C]([C][C][C][C][C])=[C][C];135.1181:[C]([C][C][C])=[C][C][C][C]([C])[C];139.0742:[C](=[C])[C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C][C][C][C][C])=[C][C][C][C][C];153.1271:[C]([C][C][C][C]([C])[O])=[C][C][C][C] 226.156894564 CNP0418625 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA SZYCBJGUAAOPDY 279.8320140803104 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0418625 0.8930233805046456
0.749676936002147 InChI=1S/C13H22O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10,12H,2-7,9,11H2,1H3 1291.0;796.0;1291.0;1291.0;796.0;1291.0;348.0;348.0;808.0;1291.0;796.0 2 79.0519:[C]([C])[C][C]=[C][C];81.0696:[C][C][C][C][C]=[C];93.0705:[C][C][C][C][C]=[C][C];95.0867:[C]([C][C][C][C]=[C])[C];97.0651:[C]([C])[C][C]=[C][C]=O;99.0432:[C]([C])[C][C]C(=O)[O];107.0861:[C]([C][C][C][C]=[C][C])[C];109.1017:[C]([C][C][C][C]=[C])[C][C];135.1181:[C]([C][C][C][C]=[C][C])[C][C][C];149.1321:[C]([C][C][C][C]=[C][C])[C][C][C][C];153.1271:[C]([C][C][C][C]=[C][C]=O)[C][C][C] 226.156894564 CNP0327747 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H13-2H]+;109.1017:[C8H14-H]+;135.1181:[C10H17-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA DULVWNSMHRFHLL 276.6522269570278 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0327747 0.8808539289438526
0.7087602138470017 InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3 1256.0;908.0;1256.0;348.0;1256.0;908.0;1532.0;1056.0;1056.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C]([C])[C][C];93.0705:[C][C][C][C][C][C]=[C];95.0867:[C]([C])[C][C]([C])[C][C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C][C][C]=[C])[C];109.1017:[C]([C][C])[C][C]([C])[C][C];135.1181:[C]([C][C][C][C][C]=[C])[C][C][C];139.0742:[C][C][C][C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C][C][C][C][C])[C][C]([C])[C][C];153.1271:[C]([C][C][C][C]([C]=[C])[O])[C][C][C] 226.156894564 CNP0341296 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA AEPMKZIOUKHDOO 261.55278643753115 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0341296 0.8810429667783994
0.7060488659974569 InChI=1S/C13H22O3/c1-9(8-11(3)12(4)14)6-5-7-10(2)13(15)16/h5-6,9-11H,7-8H2,1-4H3,(H,15,16) 796.0;896.0;796.0;896.0;696.0;348.0;796.0;696.0;896.0;696.0 2 81.0696:[C](=[C][C])[C]([C])[C];93.0705:[C](=[C][C][C][C])[C][C];95.0867:[C](=[C][C][C][C])[C][C];97.0651:[C][C][C]([C])C([C])=O;99.0432:[C]=[C][C][C]C(=O)[O];107.0861:[C](=[C][C][C][C])[C]([C])[C];109.1017:[C](=[C][C][C][C])[C]([C])[C];135.1181:[C](=[C][C][C][C])[C]([C])[C][C][C];139.0742:[C](=[C][C][C]([C])C(=O)[O])[C][C];153.1271:[C](=[C][C])[C]([C])[C][C]([C])C([C])=O 226.156894564 CNP0340287 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA PRYKRPSKOZIRLZ 260.55222154803107 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0340287 0.8257386065136175
0.6915380243100329 InChI=1S/C13H22O3/c1-5-13(3)11(16-13)8-6-10(2)7-9-12(14)15-4/h7,11H,5-6,8-9H2,1-4H3 1256.0;796.0;1268.0;1056.0;1256.0;1056.0;1268.0;348.0;796.0;696.0 2 79.0519:[C]([C]C([C])=[C])[C];81.0696:[C][C]C([C])=[C][C];93.0705:[C]([C]C([C])=[C][C])[C];95.0867:[C]([C]C([C])=[C][C])[C];97.0651:[C]([C])[C]1C([C])([C])O1;99.0432:[C]([C]=[C])C(=O)O[C];135.1181:[C]([C])[C]([C])[C][C][C]C([C])=[C];139.0742:[C]([C][C]=[C][C]C(=O)O[C])[C];149.1321:[C]([C])[C]([C])[C][C][C]C([C])=[C][C];153.1271:[C]([C])C1([C])[C]([C][C]C([C])=[C])O1 226.156894564 CNP0150308 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA JSORAKUVTJZTFV 255.1973060170093 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 10 28 802 802_CNP0150308 0.8549861058061686
0.6842737599052013 InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3 1244.0;1044.0;1420.0;696.0;1244.0;1044.0;1056.0;1044.0;1144.0;696.0;1156.0;1044.0 2 79.0519:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])(=[C][C]=O)[C][C];99.0432:[C]([C])=[C]C([C][O])=O;107.0861:[C]([C][C][C])[C]C([C])=[C];109.1017:C([C])(=[C])[C]([C])[C]([C])[C];135.1181:[C]([C][C][C])[C]([C][C])[C]([C])[C];139.0742:[C]1=[C]C([C](C([C])([C])[C]1)[O])=O;149.1321:[C]([C][C][C])[C](C([C])=[C])[C]([C])[C];153.1271:[C]([C][C]([C])[O])[C]([C]=[C])[C]([C])[C] 226.156894564 CNP0202333 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H6O2]+H+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H10O2]+H+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA ZWAAAEHDCOEGQK 252.51658472455705 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0202333 0.8466627060049368
0.6687698504699346 InChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3 1256.0;1056.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C]=[C][C][C][C][C];81.0696:[C]=[C][C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C])[C][C][C][C]=[C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];139.0742:[C]=[C][C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1271:[C]([C])[C][C]([C]=[C][C][C][C][C])[O] 226.156894564 CNP0189649 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA YDPPBENWUYMGNZ 246.7951987970669 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0189649 0.8371023673740731
0.6687698504699346 InChI=1S/C13H22O3/c1-3-6-11(14)7-4-5-8-12-10(2)9-13(15)16-12/h4-5,10-12,14H,3,6-9H2,1-2H3 1256.0;1056.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C](=[C])[C][C][C][C];81.0696:[C](=[C])[C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]=[C][C][C]([C][C])[O];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C])[C][C][C][C]=[C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];139.0742:[C](=[C])[C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1271:[C](=[C][C][C]([C][C])[O])[C][C][C][C] 226.156894564 CNP0356913 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA RIJOBLHGDPBGDU 246.7951987970669 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0356913 0.8353159940312608
0.6660914852598138 InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3 1244.0;1044.0;1539.0;1044.0;1539.0;1244.0;1539.0;696.0;1144.0;1244.0;1244.0;1044.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C][C][C])[C][C][C];95.0867:[C]([C])([C])[C][C]([C])[C];97.0651:[C](=[C]C([C])=O)[C][C];99.0432:[C]([C])([C]([C][C])[O])[O];107.0861:[C](=[C])[C]([C][C])[C]([C])[C];109.1017:[C](=[C])[C]([C][C])[C]([C])[C];135.1181:[C](=[C][C][C])[C]([C][C])[C]([C])[C];139.0742:[C](=[C]C([C])=O)[C][C][C][C][O];149.1321:[C](=[C][C][C])[C]([C]([C])[C])[C]([C])[C];153.1271:[C](=[C]C([C])=O)[C]([C][C])[C]([C])[C] 226.156894564 CNP0142828 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H13-2H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H9O2-2H]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA ATKLFQNRZDAYDU 245.80680544467756 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0142828 0.8018240360239666
0.655703368072583 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9,12,14H,4-8H2,1-3H3 1244.0;1291.0;1044.0;1244.0;1291.0;348.0;796.0;796.0;1244.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]([C])[C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]([C]C([C][O])=O)[C];109.1017:[C]([C])[C]([C])C([C])([C])[C];135.1181:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.0742:[C]([C][C]=O)[C][C]([C])[C][C]=O;149.1321:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];153.1271:[C]1([C])[C]C([C]C([C])([C])[C]1[C])=O 226.156894564 CNP0416104 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA ICNXSEHALJKFAA 241.97329314661516 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 9 28 802 802_CNP0416104 0.7729578821413278
0.6553836486076472 InChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h6-12,14H,5H2,1-4H3 1256.0;1268.0;1056.0;1068.0;796.0;1256.0;808.0;808.0;1056.0;1056.0;1256.0;1056.0 2 79.0519:[C](=[C][C]([C])[C])[C];81.0696:[C](=[C][C]([C])[C])[C];93.0705:[C](=[C][C][C])[C][C][C];95.0867:[C]([C])[C]([C])[C]=[C][C];97.0651:[C](=[C][C]([C])[C])[C][O];99.0432:[C]([C])([C]([C])[O])[C]=O;107.0861:[C](=[C][C]([C])[C])[C][C][C];109.1017:[C](=[C][C]([C])[C])[C][C][C];133.1021:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];135.1181:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];139.0742:[C]([C])[C]([C])[C]=[C][C]O[C]=O;153.1271:[C]([C])[C]([C])[C]=[C][C][C]([C])[C][O] 226.156894564 CNP0410304 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;153.1271:[C10H18O-H]+ UHFFFAOYSA ILDJSXPOMKNCOL 241.8553075214368 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;133.1021_218.0;135.1181_393.5;139.0742_130.2;153.1271_575.2 12 28 802 802_CNP0410304 0.8375967377226173
0.6494253076641694 InChI=1S/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3 1244.0;1291.0;1256.0;1303.0;1244.0;348.0;1044.0;1056.0;796.0 2 81.0696:[C][C][C][C]([C])[C];95.0867:[C]([C])[C]([C])[C]([C])[C];97.0651:[C]([C])([C])[C]([C])[C]=O;99.0432:C([C][O])([C]([C])[C])=O;109.1017:[C]1[C][C]C([C])([C])[C]1[C];135.1181:[C]1[C][C]([C])C([C])([C])C1([C])[C];139.0742:C([C][O])(C([C])([C])[C]([C])[C])=O;149.1321:[C]1[C][C]([C])C([C])([C])C1([C])[C][C];153.1271:[C]1[C][C]([C])C([C])([C])C1([C])[C]=O 226.156894564 CNP0266555 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;109.1017:[C8H14-H]+;135.1181:[C10H17-2H]+;139.0742:[C8H13O2-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA ULLVLIKQBNKVSQ 239.6565093300814 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 9 28 802 802_CNP0266555 0.7932256332137666
0.6438138319444038 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 1291.0;808.0;1291.0;1244.0;348.0;696.0;796.0;1244.0 2 95.0867:[C]([C])[C][C][C][C][C];97.0651:[C]1[C][C][C]([C])C1=O;99.0432:[C]([C])[C]C(=O)O[C];109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C]1[C][C][C][C]1;139.0742:[C]1[C][C]([C][C]=O)[C]([C])C1=O;149.1321:[C]([C])[C][C][C][C]1[C]([C][C][C]1)[C];153.1271:[C]([C])[C][C][C][C]1[C][C][C]C1=O 226.156894564 CNP0239046 C13H22O3 95.0867:[C7H13-2H]+;97.0651:[C6H8O]+H+;99.0432:[C5H8O2-H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA KVWWIYGFBYDJQC 237.5857143251461 95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0239046 0.7766786793216235
0.6243891464270976 InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)12(13(11)15)7-16-10(4)14/h8-9,11-12H,5-7H2,1-4H3 1256.0;1291.0;808.0;1244.0;1303.0;348.0;796.0;1044.0 2 81.0696:[C][C][C]([C])[C][C];95.0867:[C]([C][C][C])[C][C][C];97.0651:[C]([C])([C])[C]([C])[C]=O;99.0432:C([C])(=O)O[C][C][C];135.1181:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];139.0742:[C]1[C][C]([C])[C]([C][O])C([C]1)=O;149.1321:[C]1[C][C]([C])[C]([C])[C][C]1[C]([C])[C];153.1271:[C]1[C][C]([C])[C]C([C]1[C]([C])[C])=O 226.156894564 CNP0386769 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA QEDHJKYYYBPRDH 230.41744990586125 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0386769 0.7798601108556144
0.6224957349749087 InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3 1256.0;908.0;348.0;1256.0;908.0;1532.0;1056.0;1056.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C]([C])[C][C];93.0705:[C]([C][C])[C][C][C]=[C];95.0867:[C]([C])[C]([C])[C][C][C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C])[C][C][C]=[C];109.1017:[C]([C])[C]([C])[C][C][C][C];139.0742:[C]([C][C])[C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C])[C]([C])[C][C][C][C][C][C][C];153.1271:[C]([C][C][C][C]([C])[O])[C][C][C]=[C] 226.156894564 CNP0274976 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA SYVFGLXUEAXFAP 229.71872693648808 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0274976 0.8262455074559483
0.6156750980264698 InChI=1S/C13H22O3/c1-10(2)12(14)7-5-3-4-6-11-8-9-13(15)16-11/h8-12,14H,3-7H2,1-2H3 1256.0;908.0;348.0;1256.0;908.0;1532.0;1056.0;1168.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:[C]([C][C])[C][C][C]=[C];95.0867:[C]([C])[C][C][C]([C])[C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C])[C][C][C]=[C];109.1017:[C][C][C][C][C][C]([C])[C];139.0742:[C]([C][C])[C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C][C][C][C][C]([C])[C])[C][C][C];153.1271:[C]([C][C][C][C][C]([C])[C])[C][C][O] 226.156894564 CNP0436306 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H18O-H]+ UHFFFAOYSA YRYNLBKJVMEPQP 227.20171686130337 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0436306 0.8219128599905928
0.5986662779869021 InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3 1156.0;1516.0;796.0;1516.0;1516.0;1416.0;1202.0;1290.0;1290.0;1516.0;1416.0 2 81.0696:[C][C][C][C]([C])[C];93.0705:[C]1[C][C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C]([C])[C]1;97.0651:[C]([C])([C][C]([C])[C])[O];99.0432:C([C])([C])([C][O])[C][O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;135.1181:[C]1[C][C][C][C]([C])[C]1[C]([C])[C];139.0742:[C]1[C][C]2[C]C([C])([C])[C]1OO2;149.1321:[C]1[C][C][C]C([C])([C])[C]1[C]([C])[C];153.1271:[C]1[C][C][C][C]([C])C1([C]([C])[C])[O] 226.156894564 CNP0085803 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;135.1181:[C10H16-H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H18-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA LYOJMOXGTZZPFW 220.9249758867828 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0085803 0.7178293132464993
0.5964891655769453 InChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3 1592.0;1168.0;1156.0;1068.0;796.0;708.0;1144.0;1404.0;1868.0;1668.0;1532.0 2 79.0519:[C](=[C])C([C])([C])[C];81.0696:[C]([C][C]([C])[C])[C];97.0651:[C]1[C]=[C]C([C])([C])O1;99.0432:[C]([C])([C]([C]=[C])[O])[O];107.0861:C([C])([C])([C])[C][C]([C])[C];109.1017:C([C])([C])([C])[C][C]([C])[C];119.0844:[C]1[C]C([C])([C])[C][C]([C])[C]1;133.1021:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;135.1181:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;139.0742:[C]([C])([C]1[C]=[C]C([C])([C])O1)[O];153.1271:[C]1([C]C([C])([C])C(=[C])[C]([C])[C]1)[O] 226.156894564 CNP0160478 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA JZZFHGHGUGITAS 220.1215591513524 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;153.1271_575.2 11 28 802 802_CNP0160478 0.7687252550244354
0.5697990306332559 InChI=1S/C13H22O3/c1-5-10(9(2)3)6-7-13(4)8-11(14)12(15)16-13/h6-7,9-11,14H,5,8H2,1-4H3 796.0;1256.0;1044.0;1256.0;796.0;808.0;1056.0;808.0;1256.0;1056.0 2 81.0696:[C]=[C][C][C]([C])[C];93.0705:[C]([C])[C][C]=[C][C][C];95.0867:[C]=[C][C]([C])[C]([C])[C];97.0651:[C](=[C])[C]([C])[C][C][O];99.0432:[C]1[C][C]([C])OC1=O;107.0861:[C](=[C][C][C]([C])[C])[C][C];109.1017:[C](=[C][C][C]([C])[C])[C][C];135.1181:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];139.0742:[C]([C])[C][C]=[C][C]([C])O[C]=O;153.1271:[C]([C])[C]([C]=[C][C]([C])[O])[C]([C])[C] 226.156894564 CNP0195515 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA YOVOSAKDAZXQLZ 210.2721361327761 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0195515 0.7584292115044049
0.5652456947678608 InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3 1044.0;1144.0;1244.0;796.0;1044.0;1144.0;1144.0;1144.0;1408.0;1056.0;1256.0;1156.0 2 79.0519:C(=[C])=[C][C]([C])[C];81.0696:C(=[C])=[C][C]([C])[C];91.0542:C(=[C])=[C]C([C])([C])[C];93.0705:C(=[C])=[C]C([C])([C])[C];95.0867:C(=[C])=[C]C([C])([C])[C];97.0651:C(=[C])=[C]C([C])([C])[O];99.0432:[C]([C]C([C])([C])[O])[O];107.0861:C(=[C][C][C])=[C][C]([C])[C];109.1017:C(=[C][C][C])=[C][C]([C])[C];119.0844:C(=[C][C][C])=[C]C([C])([C])[C];139.0742:C(=[C][C]([C])[O])=[C]C([C])([C])[O];153.1271:C(=[C])=C(C([C])([C])[C])C([C])([C])[O] 226.156894564 CNP0142459 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H7+H]+H+;91.0542:[C7H9-2H]+;93.0705:[C7H9]+;95.0867:[C7H9+H]+H+;97.0651:[C6H7O+H]+H+;99.0432:[C5H8O2-H]+;107.0861:[C8H10]+H+;109.1017:[C8H10+2H]+H+;119.0844:[C9H12-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA OWFGLXIJMKELAW 208.59182499240345 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;139.0742_130.2;153.1271_575.2 12 28 802 802_CNP0142459 0.7079040710655701
0.5596401801054168 InChI=1S/C13H22O3/c1-9-5-12(4)6-10(2)13(9,8-16-12)7-15-11(3)14/h9-10H,5-8H2,1-4H3 1604.0;1268.0;1256.0;1280.0;348.0;1592.0;1404.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:[C]([C])[C][C]([C])O[C];99.0432:C([C])(=O)O[C][C][C];135.1181:[C]1([C])[C][C]([C])[C][C]([C])[C]1[C];139.0742:[C]1([C])[C][C]([C])O[C][C]1[C][O];149.1321:[C]1([C])[C][C]([C])[C][C]([C])C1([C])[C];153.1271:[C]1([C])[C]C2([C])[C][C]([C])[C]1[C]O2 226.156894564 CNP0111082 C13H22O3 81.0696:[C6H11-2H]+;97.0651:[C6H11O-2H]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H13O2-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XUKHTJZFVQWUKR 206.5232297880807 81.0696_178.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 7 28 802 802_CNP0111082 0.7226161992356306
0.5295925685995163 InChI=1S/C13H22O3/c1-3-12(14)9-6-10-4-7-11(8-5-10)13(15)16-2/h10-11H,3-9H2,1-2H3 796.0;808.0;796.0;1291.0;796.0;696.0;796.0;796.0 2 81.0696:[C]1[C][C][C][C][C]1;95.0867:[C]1[C][C]([C][C][C]1)[C];97.0651:[C]([C])C([C][C][C])=O;99.0432:[C]([C])([C])C(=O)O[C];109.1017:[C]1[C][C]([C][C][C]1)[C][C];139.0742:[C]1[C][C]([C][C][C]1C(=O)[O])[C];149.1321:[C]([C])[C][C][C][C]1[C][C][C][C][C]1;153.1271:[C]1[C][C]([C][C][C]1)[C][C]C([C])=O 226.156894564 CNP0150207 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H19-2H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA GHZNRTXUTGFTAC 195.43480190849715 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0150207 0.7040098361361293
0.5138041165944648 InChI=1S/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2/p+1 448.0;1629.0;348.0;448.0;348.0;1729.0;405.0 2 79.0519:[c]1[c][c][c][c][c]1;81.0696:[c]([c])c([c])[C][C];91.0542:[c]1[c][c][c]c([c]1)[C];93.0705:[c]1[c][c][c]c([c]1)[C];95.0867:[c]([c])c([c][c])[C][C];107.0861:[c]1[c][c][c]c([c]1)[C][C];149.1321:[c]1[c][c][c]c([c]1)[C][C][N+][C][C] 226.15902606009 CNP0023073 C16H20N+ 79.0519:[C6H5+H]+H+;81.0696:[C6H7+H]+H+;91.0542:[C7H7]+;93.0705:[C7H7+H]+H+;95.0867:[C7H8+2H]+H+;107.0861:[C8H9+H]+H+;149.1321:[C10H15N]+ UHFFFAOYSA ACSAKRLPJQIBFB 189.60841163604897 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;107.0861_302.7;149.1321_393.5 7 28 802 802_CNP0023073 0.6782865840972001
0.4952880457001259 InChI=1S/C13H22O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9,11,14-16H,6-8H2,1-3H3 1408.0;1156.0;796.0;1408.0;1308.0;1144.0;1044.0;1044.0;1320.0;1420.0;1420.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C]([C][O])=[C][C]([C])[C];99.0432:C([C][C][O])([C][O])=[C];107.0861:[C](=[C][C][C])[C][C]([C])[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];119.0844:[C](=[C][C][C])[C]C([C])([C])[C];139.0742:[C](=[C][C]([C])[O])[C]=C([C])[C][O];153.1271:[C](=[C])C(=C([C])[C][O])C([C])([C])[C] 226.156894564 CNP0303514 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H11]+;109.1017:[C8H11+H]+H+;119.0844:[C9H12-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA SUEHQRQENOZFTJ 182.77545199515325 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;139.0742_130.2;153.1271_575.2 11 28 802 802_CNP0303514 0.6913131114923894
0.4929389198834857 InChI=1S/C13H22O3/c1-2-3-4-6-9-12(15)13(16)10-7-5-8-11-14/h2-5,8,12-16H,1,6-7,9-11H2 348.0;808.0;896.0;708.0;908.0;708.0;808.0;1160.0 2 81.0696:[C](=[C])[C]=[C][C][C];91.0542:[C](=[C])[C]=[C][C][C][C];93.0705:[C](=[C])[C]=[C][C][C][C];95.0867:[C](=[C])[C]=[C][C][C][C];97.0651:[C]([C]=[C][C])[C][C][O];99.0432:[C]([C])[C][C]([C][O])[O];139.0742:[C]([C]=[C])[C][C]([C]([C][C])[O])[O];153.1271:[C](=[C])[C]=[C][C][C][C][C]([C][C])[O] 226.156894564 CNP0355465 C13H22O3 81.0696:[C6H9]+;91.0542:[C7H8-H]+;93.0705:[C7H8]+H+;95.0867:[C7H8+2H]+H+;97.0651:[C6H8O]+H+;99.0432:[C5H9O2-2H]+;139.0742:[C8H13O2-2H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA MNXADTNACOINFR 181.9085573938047 81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0355465 0.6813967165825672
0.4835854595997816 InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3 1156.0;1156.0;796.0;796.0;1044.0;960.0;1520.0;1320.0 2 81.0696:[C]([C])[C][C][C][C];97.0651:[C]([C])=C([C])[C]([C])[O];99.0432:[C]([C])C([C][C][O])=O;107.0861:[C]([C])[C][C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C]C([C])=[C][C];139.0742:C1([C])=C([C])C([C])([C]C1=O)[O];153.1271:[C]([C])[C][C][C][C](C([C])=[C][C])[O] 226.156894564 CNP0435394 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H9O2+H]+H+;153.1271:[C10H18O-H]+ UHFFFAOYSA WMLUUEQUFVFBGR 178.45686307993105 81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0435394 0.712383367463469
0.4791389424655811 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h11,14,16H,4-8H2,1-3H3 1244.0;1044.0;796.0;1539.0;1439.0;796.0;1044.0;1244.0;1539.0;1439.0 2 79.0519:[C]([C])[C]=C([C])[C];81.0696:[C]([C])[C]=C([C])[C];93.0705:[C]([C][C][C])[C]=[C][C];95.0867:[C]([C][C][C])[C]=[C][C];97.0651:C([C])([C][C][O])=[C][C];99.0432:[C]([C])([C][C][C][O])[O];107.0861:[C]([C][C][C])[C]=C([C])[C];109.1017:[C]([C][C][C])[C]=C([C])[C];139.0742:[C]=1[C][C]([C]C([C])([C][O])[C]1)[O];153.1271:[C]([C])C1=C([C])[C][C]([C][C]1[C])[O] 226.156894564 CNP0124466 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA ZBINRPLPEWTFBX 176.8159711059306 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0124466 0.6947310453041229
0.4733117153045919 InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5-6,10-11,15-16H,7-8H2,1-4H3 1244.0;1044.0;796.0;1244.0;1044.0;972.0;1044.0;1244.0;1539.0;1439.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C](=[C])[C]C([C])([C])[O];99.0432:[C]([C]C([C])([C])[O])[O];107.0861:[C](=[C][C][C])[C][C]([C])[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]C([C])([C])[O];153.1271:[C]1[C]C([C])([C])[C]([C])C([C])([C]1)[O] 226.156894564 CNP0001238 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA YCUYYUAPJJVTBX 174.66555764961012 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0001238 0.6838276646874987
0.4590476953950369 InChI=1S/C13H22O3/c1-12(2,15)10-6-7-13(3)8-9(14)4-5-11(13)16-10/h10-11,15H,4-8H2,1-3H3 1268.0;1068.0;808.0;1551.0;1451.0;1056.0;1044.0;1056.0;1551.0;1451.0 2 79.0519:[C][C][C][C]([C])[C];81.0696:[C][C][C][C]([C])[C];93.0705:[C]1[C][C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C]([C])[C]1;97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]([C]C([C])=O)[C][O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;139.0742:[C]1[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C]1[C][C]([C]([C])[C])O[C]([C])[C]1[C] 226.156894564 CNP0310536 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA KAYPVDMYTBBFGJ 169.40172641267517 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0310536 0.6617451753102225
0.4390946446383413 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9-10,12,14H,3-8H2,1-2H3 1156.0;808.0;796.0;1044.0;448.0;808.0 2 97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1([C])[C]=[C]C(=O)O1;109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C][C][C][C]=[C];139.0742:[C]([C])[C]C1=[C][C]([C])OC1=O;153.1271:[C]([C])[C][C][C][C][C][C]([C]=[C])[O] 226.156894564 CNP0161887 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;109.1017:[C8H14-H]+;135.1181:[C10H16-H]+;139.0742:[C8H9O2+H]+H+;153.1271:[C10H18O-H]+ UHFFFAOYSA YUMHJXLSSASJGN 162.03848011105674 97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0161887 0.7057281272589006
0.4314837661250491 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-13(15)10(2)9-12(14)16-11/h9,11,13,15H,3-8H2,1-2H3 1256.0;808.0;1256.0;1532.0;1056.0;1056.0;708.0 2 81.0696:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.0651:C([C])(=[C])[C]([C][C])[O];99.0432:C([C])(=[C][C]=O)[C][O];139.0742:[C]([C])[C]1[C]C([C])=[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C][C][C][C][C][C];153.1271:[C]([C])[C][C][C][C][C](C([C])=[C])[O] 226.156894564 CNP0435660 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XDKXBWVRABOZNQ 159.22984830089305 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 7 28 802 802_CNP0435660 0.697537764778393
0.4224807402436263 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16-13/h9,11,13-14H,3-8H2,1-2H3 808.0;1532.0;1056.0;1056.0;448.0;808.0 2 97.0651:C([C])(=[C])[C][C]([C])[O];99.0432:C1([C])=[C]C(=O)O[C]1;109.1017:[C]([C])[C][C][C][C][C][C];139.0742:[C]([C])[C][C]1C([C])=[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C][C][C][C][C][C];153.1271:[C]([C])[C][C][C][C]([C]C([C])=[C])[O] 226.156894564 CNP0435928 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;109.1017:[C8H14-H]+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XULMCPJKMRLAQN 155.9074743023948 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 6 28 802 802_CNP0435928 0.6968047559150778
0.4065125341067647 InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3 1244.0;1056.0;1268.0;1068.0;820.0;1516.0;1416.0;1244.0 2 81.0696:[C]([C][C]([C])[C])[C];93.0705:[C]1[C][C]([C])[C][C][C]1;95.0867:[C]1[C][C]([C])[C][C][C]1;97.0651:[C]([C])([C])[C]([C])[C][O];99.0432:[C]([C])C(=O)O[C][C];109.1017:[C]([C][C]([C])[C])[C][C][C];139.0742:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;153.1271:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])[O] 226.156894564 CNP0377698 C13H22O3 81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA VUWCGGOBVYCOMA 150.014749615105 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0377698 0.6222100263500994
0.4032614936049594 InChI=1S/C13H22O3/c1-4-10(9-12(15)6-3)13(16)8-7-11(14)5-2/h9,12,15H,4-8H2,1-3H3 696.0;908.0;708.0;696.0;808.0;696.0 2 93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]([C])C(=[C])C([C])=O;99.0432:[C]([C]C([C])=O)[C]=O;139.0742:[C]([C])C([C][C]C([C]=[C])=O)=O;153.1271:[C]([C])C(=[C][C][C][C])C([C][C])=O 226.156894564 CNP0124848 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA KLMVGMFEHSXUMU 148.81502270400608 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0124848 0.6488335844841578
0.4032614936049594 InChI=1S/C13H22O3/c1-4-11(7-6-10(3)14)13(16)9-8-12(15)5-2/h7,10,14H,4-6,8-9H2,1-3H3 696.0;908.0;708.0;696.0;808.0;696.0 2 93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]([C])C(=[C])C([C])=O;99.0432:[C]([C]C([C])=O)[C]=O;139.0742:[C]([C])C([C][C]C([C]=[C])=O)=O;153.1271:[C]([C])C(=[C][C][C][C])C([C][C])=O 226.156894564 CNP0187626 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA ORXJSCDQUTXZPA 148.81502270400608 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0187626 0.6494835450226998
0.3997004421476051 InChI=1S/C13H22O3/c1-5-15-13(4)10-6-9(14)7-12(2,3)11(10)8-16-13/h10-11H,5-8H2,1-4H3 1492.0;1056.0;1492.0;796.0;1056.0;1056.0;1539.0;1439.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]C([C])([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]1[C]OC([C])([C]1)[O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;139.0742:C1([C][C][C]([C][O])[C]([C])[C]1)=O;153.1271:[C]1([C])[C]([C]O[C]1[C])C([C])([C])[C] 226.156894564 CNP0410142 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA UMZZGLBLVAIHPM 147.50089288531467 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0410142 0.616762781318425
0.3966835398986858 InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3 1156.0;1056.0;1903.0;796.0;960.0;960.0;1044.0 2 79.0519:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];97.0651:[C]([C])[C]([C])[C][C]=O;99.0432:C([C])([C])([C]=O)[C][O];135.1181:[C]([C])[C]([C])[C][C][C]([C])[C][C];139.0742:[C]([C])[C]([C])C(=[C]O[C])[C]=O;153.1271:[C]([C])[C]([C])[C]C([C]([C])[C][C])=O 226.156894564 CNP0120171 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA UOZDDNRMIPAGFH 146.38756968488906 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0120171 0.6649170465646014
0.3950034457949695 InChI=1S/C13H22O3/c1-4-6-7-8-9-11(13(15)16)10(3)12(14)5-2/h9-10H,4-8H2,1-3H3,(H,15,16) 796.0;896.0;696.0;796.0;960.0;696.0 2 93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]([C])C([C]([C])[C])=O;99.0432:[C]([C])[C]=[C]C(=O)[O];139.0742:[C]([C])[C][C]=C([C][C])C(=O)[O];153.1271:[C]([C])C([C]([C])[C]=[C][C][C][C])=O 226.156894564 CNP0118141 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA HXNJREREBYTEGW 145.7675669170713 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0118141 0.6469439010144524
0.3921351885704622 InChI=1S/C13H22O3/c1-6-7-13(5)9(14)8-10(12(2,3)4)16-11(13)15/h6,9-10,14H,1,7-8H2,2-5H3 1156.0;1056.0;808.0;1156.0;1056.0;708.0;1256.0;1044.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C])[C][C]([C])[C][C];95.0867:[C](=[C])[C][C]([C])[C][C];97.0651:[C](=[C])[C][C]([C])[C]=O;99.0432:[C]([C])([C])[C]O[C]=O;139.0742:[C](=[C])[C]C([C])([C]([C])[O])[C]=O;153.1271:[C]([C][C]C([C])([C])[C])([C]([C])[C])[O] 226.156894564 CNP0246309 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H8O]+H+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H19O-2H]+ UHFFFAOYSA BGMGGJVWSQUKQA 144.70909798126922 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0246309 0.6397067852092714
0.3881323727219264 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3 1903.0;1703.0;696.0;960.0;1044.0;1144.0;1539.0;1439.0 2 79.0519:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:C([C])(=[C][C]=O)[C][O];107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:[C]([C])=[C][C][C][C]([C])[C];139.0742:[C]1=[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C]([C])C(C([C])=[C])(C([C])([C])[C])[O] 226.156894564 CNP0193250 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA CWOFGGNDZOPNFG 143.23194446964894 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0193250 0.6543265871198171
0.3825229593485827 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h9,11,14H,4-8H2,1-3H3 1244.0;696.0;1244.0;796.0;1044.0;696.0;1156.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]C([C])([C])[C];97.0651:C([C][C]([C])[C])([C])=O;99.0432:C([C])([C][C]1[C]O1)=O;109.1017:[C]([C][C][C])[C][C]([C])[C];139.0742:C1([C][C]([C])[C]C2([C]1)[C]O2)=O;153.1271:[C]([C])[C](C([C])([C])[C])C1([C])[C]O1 226.156894564 CNP0268476 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA HYNHXOXLUXVTRM 141.16191052951766 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0268476 0.605834740961363
0.3777841730111628 InChI=1S/C13H22O3/c1-4-5-10-8(2)11-6-7-12(15-11)9(3)13(14)16-10/h8-12H,4-7H2,1-3H3 1516.0;1056.0;1616.0;796.0;808.0;796.0;1516.0 2 81.0696:[C]([C][C][C][C])[C];95.0867:[C]([C])[C][C][C]([C])[C];97.0651:[C]1[C][C]([C][C])O[C]1;99.0432:[C]([C])[C][C]O[C]=O;109.1017:[C]([C][C][C][C])[C][C][C];139.0742:[C]1[C][C]([C])O[C]1[C]([C])[C]=O;153.1271:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1 226.156894564 CNP0274210 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA IDOOSKYTQXTQKP 139.413162861873 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0274210 0.616397058984403
0.3775394582022213 InChI=1S/C13H22O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h7-11,14H,5-6H2,1-4H3 1268.0;1068.0;696.0;1551.0;1451.0;960.0;1256.0;1144.0 2 79.0519:[C]([C])([C][C])[C][C];81.0696:[C]([C])([C][C])[C][C];93.0705:[C]([C])[C]([C])[C][C]=[C];95.0867:[C]([C])[C]([C])[C][C]=[C];97.0651:[C]([C])[C]([C])C([C])=O;99.0432:[C]([C])O[C]=[C][C]=O;139.0742:[C]1([C])[C]([C])O[C]=C([C]1)[C]=O;153.1271:[C]([C])[C]([C])C(C(=[C])[C][C][C])=O 226.156894564 CNP0072363 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA JWSNIEGSHCVGDM 139.32285609957074 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0072363 0.6190035993574887
0.370859917839683 InChI=1S/C13H22O3/c1-4-7-8-10(5-2)12(15)9-13(16)11(14)6-3/h8,13,16H,4-7,9H2,1-3H3 796.0;796.0;696.0;908.0;1291.0;1091.0 2 81.0696:[C]([C])[C]=[C][C][C];97.0651:[C]([C])C(=[C][C])[C]=O;107.0861:[C]([C])[C][C]=C([C][C])[C];109.1017:[C]([C])[C][C]=C([C][C])[C];139.0742:[C]([C])C(=[C][C])C([C][C][O])=O;153.1271:[C]([C])[C][C]=C([C][C])C([C][C])=O 226.156894564 CNP0258054 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H8O]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H12O2-H]+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA FORDTPYVXPUZAX 136.85791469934566 81.0696_178.6;97.0651_227.0;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0258054 0.6338403749999111
0.3574245823573908 InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h11H,2-10H2,1H3 1244.0;1068.0;1244.0;1056.0;1056.0;1056.0;1244.0 2 81.0696:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.0651:[C]([C])[C][C][C][C]=O;99.0432:[C]([C])[C][C]C(=O)[O];109.1017:[C]([C])[C][C][C][C][C][C];139.0742:[C]([C])[C][C][C]([C][C]=O)[C]=O;153.1271:[C]([C])[C][C][C][C][C][C][C][C]=O 226.156894564 CNP0203615 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA PMSSUODTFUHXHO 131.8998917129212 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0203615 0.6091398777813065
0.3554670356830911 InChI=1S/C13H22O3/c1-7-3-4-8-6-16-13(2)10(14)5-9(7)11(8)12(13)15/h7-12,14-15H,3-6H2,1-2H3 1492.0;1492.0;1392.0;1492.0;1404.0;1492.0;1504.0;1392.0 2 81.0696:[C]([C])([C])[C]([C])[C];95.0867:[C]([C])([C])[C][C][C][C];97.0651:[C]([C])([C])[C][C][C][O];99.0432:[C][C]O[C]([C])[C][O];105.0443:C([C])([C][O])([C][O])[O];109.1017:[C]([C])([C])[C]([C])[C][C][C];139.0742:[C]1[C]O[C]([C])[C]([C]1[C][C])[O];153.1271:[C]([C])([C])[C]([C])[C]([C]([C])[C])[C][O] 226.156894564 CNP0182859 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;105.0443:[C4H7O3+H]+H+;109.1017:[C8H13]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA FASIIYNRDQNTIU 131.17750101259455 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0182859 0.5794408704022022
0.3419785218571797 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3 1156.0;796.0;972.0;1044.0;696.0;1156.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:[C](=[C])[C]([C]([C])[C])[O];99.0432:[C](=[C]C([C])=O)[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]([C]([C])[C])[O];153.1271:[C]1([C])[C][C][C]C([C])([C])C1([C])[O] 226.156894564 CNP0398541 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA CWLKAPCFJXJCEO 126.19985369670012 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0398541 0.5961575980262518
0.3326089863308662 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3 1539.0;796.0;796.0;1044.0;796.0;1539.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C](=[C][C]([C])[O])[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:[C]1[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C](=[C])C([C]([C])[C])(C([C])([C])[C])[O] 226.156894564 CNP0235511 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA IHDJYDVWNNFPHR 122.74222715862 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0235511 0.5918704994298291
0.329276218617525 InChI=1S/C13H22O3/c1-10(14)6-5-9-13(3,4)12(16)8-7-11(2)15/h5-9H2,1-4H3 796.0;796.0;1091.0;348.0;1291.0 2 97.0651:[C]([C])C([C])([C])[C]=O;99.0432:[C]([C]C([C])=O)[C]=O;109.1017:[C]([C][C][C]([C])[C])[C][C];139.0742:[C]([C][C]=O)C(C([C])([C])[C])=O;153.1271:[C]([C][C][C])C(C([C])([C])[C][C])=O 226.156894564 CNP0152126 C13H22O3 97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;109.1017:[C8H15-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA ZASZETBXFSDFOD 121.51234056941368 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0152126 0.5571366160959895
0.3291235283941565 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h9-11,14-16H,7-8H2,1-4H3 1156.0;796.0;1144.0;1144.0;696.0;1156.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:C(#[C])[C]([C]([C])[C])[O];99.0432:C(#C[C]([C])[O])[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:C(#C[C]([C])[O])[C]([C]([C])[C])[O];153.1271:C(#[C])C([C]([C])[C])(C([C])([C])[C])[O] 226.156894564 CNP0272165 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA NNHZRFWALNMRKS 121.45599351069964 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0272165 0.5464498505506548
0.3270312974288637 InChI=1S/C13H22O3/c1-8(2)10-13(5)7-6-9(11(14)15-10)12(3,4)16-13/h8-10H,6-7H2,1-5H3 1616.0;1056.0;1616.0;1416.0;1451.0;796.0;1516.0 2 81.0696:[C]([C])([C])[C][C][C];95.0867:[C]([C])([C])[C][C]([C])[C];97.0651:[C]([C])([C]=O)[C]([C])[C];99.0432:[C]([C])([C])[C]O[C]=O;109.1017:[C]([C][C][C]([C])[C])[C][C];139.0742:[C]1[C][C]([C]=O)[C]([C])O[C]1[C];153.1271:[C]1[C][C][C]O[C]([C]([C])[C])[C]1[C] 226.156894564 CNP0029643 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H11O2]+;153.1271:[C10H16O]+H+ UHFFFAOYSA VZOMVQNIIPKADB 120.6839004555986 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0029643 0.5775716813640881
0.3239350172398976 InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3 1539.0;1056.0;1551.0;796.0;1056.0;1056.0 2 81.0696:[C]([C])[C]([C])[C][C];95.0867:[C]([C])[C]([C])[C][C][C];97.0651:[C]([C])[C]([C])C([C])=O;99.0432:[C]([C])C([C][C][O])=O;139.0742:[C]1([C])[C][C]([C]O[C]1[C])[C]=O;153.1271:[C]([C])[C]([C])C([C]([C])[C][C][C])=O 226.156894564 CNP0172374 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA LYIHRLYQELBUKR 119.5412845254242 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0172374 0.5653606384249575
0.3214685996863855 InChI=1S/C13H22O3/c1-9-7-11(15)8-13(9,16)12(3,4)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3 696.0;908.0;1044.0;1191.0;896.0 2 95.0867:[C]([C][C][C])[C]([C])[C];97.0651:C1([C])=[C][C][C][C]1[O];99.0432:[C]1=[C]C([C][C]1[O])=O;139.0742:[C]1=[C]C([C]C1([C]([C])[C])[O])=O;153.1271:[C]([C])C([C])([C])C([C])(C([C])=[C])[O] 226.156894564 CNP0137861 C13H22O3 95.0867:[C7H13-2H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H4O2+2H]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA WBBFALIHLDNIJV 118.63110591912506 95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0137861 0.6037325805910098
0.3199925586881101 InChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3 796.0;972.0;1044.0;696.0;1156.0 2 97.0651:[C](=[C])[C]([C]([C])[C])[O];99.0432:[C](=[C]C([C])=O)[C][O];109.1017:[C]([C][C][C][C])[C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]([C]([C])[C])[O];153.1271:[C]1[C][C][C]([C])C([C])(C1([C])[C])[O] 226.156894564 CNP0115439 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA AYWGPQFATRWJMF 118.086404582266 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0115439 0.5824479866915038
0.2898870383302238 InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3 1156.0;796.0;1144.0;1044.0;1044.0 2 81.0696:[C]([C][C]([C])[C])[C];97.0651:[C]([C])([C])[C]1[C]([C])O1;99.0432:[C]([C]C1([C])[C]O1)[O];139.0742:[C](=[C][C]([C])[O])[C]1C([C])([C])O1;153.1271:[C](=[C])C1(C([C])([C])[C])C([C])([C])O1 226.156894564 CNP0221428 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA BVNCCXWAZAZQNM 106.9766066803528 81.0696_178.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0221428 0.5675657366081258
0.2876642714856159 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h10-11,15H,4-8H2,1-3H3 796.0;808.0;1044.0;1592.0 2 97.0651:[C]1([C])[C]O[C]([C])[C]1;99.0432:[C]([C][C]([C])O[C])[O];139.0742:[C]1([C][C]2[C]OC([C])([C]1)[C]2)[O];153.1271:[C]1[C]C2([C])[C]OC([C])([C]1)[C]2[C] 226.156894564 CNP0320399 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA BDHDHTHQHMXIDO 106.15634215301344 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0320399 0.5499749860620992
0.2777978320669835 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h9,11,14H,4-8H2,1-3H3 696.0;1044.0;1044.0;1056.0 2 97.0651:[C]1([C])[C]O[C]([C])[C]1;99.0432:[C]([C][C]([C])[C][O])=O;139.0742:C1([C][C]2[C]OC([C])([C]1)[C]2)=O;153.1271:[C]([C])[C]1C([C])([C])[C]OC1([C])[C] 226.156894564 CNP0284710 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA YLXMIDJRRREVMX 102.5153438693295 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0284710 0.5491929236179323
0.2662968752367338 InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(16-13)8-12(13,4)15/h5-6,9-10,14-15H,7-8H2,1-4H3 796.0;1172.0;1044.0;1044.0 2 97.0651:[C]1[C]C([C])([C])[C]O1;99.0432:[C]1[C]C([C])([C]O1)[O];139.0742:[C]12[C][C]([C])[C](C([C])([C]1)[O])O2;153.1271:[C]12[C]C([C])([C])C([C])([C]([C])[C]1)O2 226.156894564 CNP0172977 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA MGKALPYWYBAWNU 98.27116192051189 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0172977 0.5525779015281512
0.2584659018999241 InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3 808.0;708.0;708.0;348.0;960.0;896.0 2 79.0519:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];97.0651:[C]([C])=[C][C][C][C]=O;99.0432:[C]([C])[C]C([C][O])=O;105.0443:[C]([C])([C]([C]=O)[O])[O];139.0742:[C]([C])=[C][C][C]C([C]([C])[O])=O 226.156894564 CNP0355455 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;105.0443:[C4H6O3+2H]+H+;139.0742:[C8H11O2]+ UHFFFAOYSA GGUQIBLJJDDPJR 95.38130882669424 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;139.0742_130.2 6 28 802 802_CNP0355455 0.5480760420803721
1.0 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1 796.0;696.0;808.0;653.0;753.0;696.0;870.0;796.0;865.0;372.0;360.0;460.0;448.0;348.0;348.0;448.0 2 107.9429:S([C])[S](=O)=O;109.9581:S([C])[S](=O)=O;110.9569:S([C])[S](=O)=O;114.9512:S([O])(=O)(=O)[S];127.9705:S([C])S([O])(=O)=O;128.9671:S([C])S([O])(=O)=O;136.9541:[C]([C]S[S](=O)=O)[N];138.9526:[C][C]SS([O])(=O)=O;140.9833:[C]([C]SS([O])=O)[N];154.9648:[C]([C]SS([O])(=O)=O)[N];156.982:[C]([C]SS([O])(=O)=O)[N];164.9575:[C]([C]S[S](=O)=O)([C]=O)[N];166.9525:[C]([C]S[S](=O)=O)C(=O)[O-];170.9787:[C]([C]SS([O])(=O)=O)[C]=O;184.9787:[C]([C]SS([O])(=O)=O)([C]=O)[N];185.9766:[C]([C]SS([O])(=O)=O)([C]=O)[N] 199.96928787191 CNP0049251 C3H6NO5S2- 107.9429:[CHO2S2-H]+;109.9581:[CHO2S2]+H+;110.9569:[CHO2S2+H]+H+;114.9512:[HO3S2+H]+H+;127.9705:[CH3O3S2]+H+;128.9671:[CH3O3S2+H]+H+;136.9541:[C2H3NO2S2]+;138.9526:[C2H2O3S2]+H+;140.9833:[C2H6NO2S2]+H+;154.9648:[C2H6NO3S2-H]+;156.982:[C2H6NO3S2]+H+;164.9575:[C3H4NO3S2-H]+;166.9525:[C3HO4S2+H]+H+;170.9787:[C3H4O4S2+2H]+H+;184.9787:[C3H6NO4S2]+H+;185.9766:[C3H6NO4S2+H]+H+ UHFFFAOYSA NOKPBJYHPHHWAN 348.0850839747293 107.9429_37.2;109.9581_66.6;110.9569_105.5;114.9512_22.8;127.9705_55.5;128.9671_116.6;136.9541_216.5;138.9526_61.1;140.9833_26.6;154.9648_194.3;156.982_40.0;164.9575_25.0;166.9525_26.1;170.9787_66.6;184.9787_22.8;185.9766_31.1 16 115 2083 2083_CNP0049251 1.0
1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1584.0;1584.0;1729.0;1529.0;2032.0;1224.0;1684.0;2284.0;1729.0;972.0 2 105.0337:[c]1[c][c]c([c][c]1)[c][O-];118.9684:c1([c])[c]oc([c]c1[O-])=O;120.9809:c1([c])[c]oc([c]c1[O-])=O;124.9748:[c]([c]c([c]N(=O)=O)[O-])o;131.9743:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0123:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9912:[c]1[c][c]c(c(=O)o1)N(=O)=O;153.0079:c1([c])[c]oc(c([c]1)N(=O)=O)=O;157.0021:[c]([c])oc(c([c][O-])N(=O)=O)=O;165.0089:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;179.9803:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 105.0337:[C7H4O]+H+;118.9684:[C6HO3-2H]+;120.9809:[C6HO3]+;124.9748:[C4NO4-H]+;131.9743:[C7H2O3-2H]+;137.0123:[C7H2O3+2H]+H+;138.9912:[C5NO4]+H+;153.0079:[C6HNO4+H]+H+;157.0021:[C5HNO5+H]+H+;165.0089:[C7H2NO4]+H+;179.9803:[C7H2NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 173.8398409665629 105.0337_66.2;118.9684_92.1;120.9809_142.7;124.9748_83.0;131.9743_71.4;137.0123_51.9;138.9912_285.4;153.0079_155.7;157.0021_67.5;165.0089_55.8;179.9803_72.7 11 62 1188 1188_CNP0313937 1.0
0.9761709039358232 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 1223.0;1115.0;1323.0;305.0;1423.0;918.0;1018.0;1115.0;613.0 2 84.9596:Cl[c]nc=[N];98.9593:Clc([n])nc=[N];99.0786:[C]([C])([C])N=c([n])[n];99.9615:Cl[c]nc(=[N])[n];114.9722:Clc([n])nc(=[N])[n];124.9748:Clc(n[c]Cl)[n];134.9575:Cl[c]nc(Cl)n[c];148.9427:Clc1nc(Cl)n[c]n1;162.9591:Clc1nc(Cl)nc(=[N])n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9596:[C2ClN2-2H]+;98.9593:[C2ClN3-2H]+;99.0786:[C4H8N3]+H+;99.9615:[C2HClN3-2H]+;114.9722:[C2HClN4-H]+;124.9748:[C2HCl2N2+H]+H+;134.9575:[C3Cl2N2]+H+;148.9427:[C3HCl2N3]+;162.9591:[C3HCl2N4]+ UHFFFAOYSA JDAPQMINSZDTBM 169.69739469638944 84.9596_246.5;98.9593_999.0;99.0786_53.2;99.9615_83.0;114.9722_92.1;124.9748_83.0;134.9575_55.8;148.9427_72.7;162.9591_90.8 9 62 1188 1188_CNP0229735 0.9763302806469661
0.6269504616469233 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1660.0;1969.0;1225.0;1225.0;1661.0;1760.0;1760.0;1560.0 2 99.9615:[c]([c])[C][P]([O])=O;100.9589:[c]([C][P]([O])=O)[n];114.9722:c([c])([C][P]([O])=O)[n];120.9809:[c]([C]P([O])([O])=O)[n];131.9743:[c]([C][P]([O])=O)n[c][O];137.0123:[c]([C]P([O])[O])n[c][O];165.0089:[c]([C]P([O])([O])=O)nc([n])[O];172.9942:[c]([c]c(n[c][O])[O])[C][P]([O])=O 206.009257954 CNP0104356 C5H7N2O5P 99.9615:[C3H3O2P-2H]+;100.9589:[C2H2NO2P-2H]+;114.9722:[C3H3NO2P-H]+;120.9809:[C2H4NO3P]+;131.9743:[C3H3NO3P]+;137.0123:[C3H5NO3P+2H]+H+;165.0089:[C3H5N2O4P]+H+;172.9942:[C5H5NO4P-H]+ UHFFFAOYSA IBWBMIQZXYWJBU 108.98896854661432 99.9615_83.0;100.9589_376.2;114.9722_92.1;120.9809_142.7;131.9743_71.4;137.0123_51.9;165.0089_55.8;172.9942_57.1 8 62 1188 1188_CNP0104356 0.7753558594831755
1.0 InChI=1S/C14H26O4/c1-9-7-10(15)8-14(2,3)11(9)5-6-12(16)13(17)18-4/h9-12,15-16H,5-8H2,1-4H3 796.0;1156.0;1044.0;1156.0;1244.0;1044.0;796.0;1244.0;1244.0;1044.0;808.0;1156.0;1156.0;1244.0;908.0;708.0;796.0;808.0;796.0;908.0;1244.0;908.0;808.0;1244.0;448.0;908.0;1256.0;908.0;1056.0;1244.0;348.0;720.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C][C][C]([C])[C];69.0694:[C]([C])([C])[C][C];81.0704:[C]([C])[C][C]([C])[C];83.0492:[C]([C])([C][C][C])[O];83.0853:[C]([C])C([C])([C])[C];85.0646:[C]([C][C]([C])[C])[O];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0642:[C]([C])([C][C][O])[C][C];97.1005:[C]([C])[C]([C])[C]([C])[C];101.0595:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C]([C])[C];111.0433:[C]([C][C])[C]C(=O)O[C];111.0804:[C]([C]C([C])([C])[C][C])[O];121.1007:[C]1([C])[C][C][C]C([C])([C])[C]1;123.1171:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0962:[C]1[C][C]([C]C([C])([C])[C]1)[O];125.1332:[C]1([C])[C][C][C]C([C])([C])[C]1;129.0542:[C]([C][C])[C](C(=O)O[C])[O];135.1157:[C]1([C])[C][C][C]C([C])([C])[C]1[C];141.0514:[C]([C][C][C])[C](C(=O)O[C])[O];149.1323:[C][C][C]1[C]([C])[C][C][C]C1([C])[C];150.1335:[C][C][C]1[C]([C])[C][C][C]C1([C])[C];167.1426:[C]([C][C]([C]([C])[C])C([C])([C])[C])[C][O];168.1462:[C][C][C]1[C]([C])[C][C]([C]C1([C])[C])[O];178.1307:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C][O];181.0803:[C]([C][C][C]([C])[C][C])[C](C(=O)O[C])[O];183.1749:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C][O];195.1381:[C]([C][C]([C][C])C([C])([C])[C])[C]C(=O)O[C];199.0936:[C]([C][C][C][C][C]([C])[O])[C](C(=O)O[C])[O];199.17:[C]([C][C]1[C]([C])[C][C]([C]C1([C])[C])[O])[C][O];209.1527:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C]([C]=O)[O];245.1746:[C]([C][C]1[C][C][C]([C]C1([C])[C])[O])[C](C(=O)O[C])[O];246.1789:[C]([C][C]([C][C])C([C])([C])[C][C][O])[C](C(=O)O[C])[O] 258.183109312 CNP0304146 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H9]+;81.0704:[C6H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H11]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H7O2+H]+H+;109.0998:[C8H14-H]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;121.1007:[C9H15-2H]+;123.1171:[C9H15]+;125.0962:[C8H14O-H]+;125.1332:[C9H15+H]+H+;129.0542:[C6H10O3-H]+;135.1157:[C10H17-2H]+;141.0514:[C7H11O3-2H]+;149.1323:[C11H19-2H]+;150.1335:[C11H19-H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;178.1307:[C12H20O-2H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H20O+2H]+H+;195.1381:[C12H19O2]+;199.0936:[C10H17O4-2H]+;199.17:[C12H23O2]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA ODDJEGGQRCHIDQ 613.7254588130702 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;121.1007_50.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;135.1157_99.9;141.0514_72.7;149.1323_999.0;150.1335_118.1;167.1426_617.6;168.1462_71.7;178.1307_46.3;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 34 57 1058 1058_CNP0304146 0.9332581487281563
0.835637030228144 InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3 796.0;1256.0;796.0;1256.0;1256.0;796.0;1056.0;1256.0;1256.0;796.0;1056.0;1256.0;1244.0;1256.0;1256.0;1256.0;1056.0;808.0;708.0;448.0;1268.0;1256.0;1156.0;908.0;808.0;1056.0;1244.0;696.0;1056.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C][C][O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C][O];95.0854:[C]([C])[C][C][C][C][C];97.0642:[C]([C])[C][C][C][C][O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C][O])[O];109.0998:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C][C]O[C]=O;111.0804:[C]([C])[C][C][C][C][C][O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C])[C][C][C][C][C][C][O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1([C])[C][C][C](C(=O)O1)[O];141.0514:[C]([C])[C]1[C][C][C](C(=O)O1)[O];147.0644:[C]1([C])[C][C]([C](C(=O)O1)[O])[O];163.1488:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1426:[C]([C])[C][C][C][C][C][C][C][C][C][O];168.1462:[C]([C])[C][C][C][C][C][C][C][C][C][O];181.0803:[C]([C])[C][C][C][C]1[C][C][C](C(=O)O1)[O];183.1749:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]OC([C])=O;199.0936:[C]([C])[C][C][C][C][C]OC([C]([C][O])[O])=O;199.17:[C]([C])[C][C][C][C][C][C][C][C]([C])O[C]=O;209.1527:[C]([C])[C][C][C][C][C][C][C][C]([C])OC([C])=O;245.1746:[C]([C])[C][C][C][C][C][C][C]1[C][C]([C](C(=O)O1)[O])[O];246.1789:[C]([C])[C][C][C][C][C][C][C][C]OC([C]([C][O])[O])=O 258.183109312 CNP0236260 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H9O]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;163.1488:[C12H21-2H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H24O-H]+;195.1381:[C12H19O2]+;199.0936:[C10H17O4-2H]+;199.17:[C12H22O2]+H+;209.1527:[C13H21O2]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA MCPAMOWRMOWQKU 512.851719777959 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;163.1488_55.4;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 31 57 1058 1058_CNP0236260 0.5535948413686557
0.8105362511615564 InChI=1S/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1 1144.0;796.0;696.0;1656.0;1504.0;1668.0;1404.0;1868.0;1504.0;1044.0;1404.0;1044.0;1144.0;1504.0;796.0;696.0;1044.0;1768.0;1256.0;808.0;1068.0;1068.0;2032.0;2044.0;448.0;1516.0;1101.0;1201.0;405.0;808.0 2 55.0539:[C][C]=[C][C];67.0522:[C]([C])[C]=[C][C];69.0694:[C]([C])[C]=[C][C];81.0704:C([C])(=[C])[C][C][C];83.0492:[C]([C])([C][C][O])[C];83.0853:[C]([C])[C]([C])[C][C];85.0646:[C]([C])([C][C][O])[C];93.0696:[C]([C])[C][C]([C])[C][C];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0642:[C]1([C])[C][C]O[C][C]1;97.1005:[C]([C])[C]([C])[C]([C])[C];107.0851:[C]1[C]=C([C])[C][C]([C])[C]1;109.0998:[C]1[C]=C([C])[C][C]([C])[C]1;111.0804:[C]([C])[C]([C][O])[C]([C])[C];121.1007:[C]1([C])[C]=C([C])[C][C]([C])[C]1;123.1171:[C]1([C])[C]=C([C])[C][C]([C])[C]1;125.0962:[C]([C])[C]1[C]O[C][C][C]1[C];125.1332:[C]([C])([C]=[C][C])[C]([C])[C][C];133.1025:[C]1([C])[C]=C([C])[C]([C]([C])[C]1)[C];135.1157:[C]1([C])[C]=C([C])[C][C]([C])[C]1[C];149.1323:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C];150.1335:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C];159.1173:[C]1([C])[C]=C([C])[C]([C]([C])[C]1)[C][c][c];163.1488:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C][c];167.1426:[C]1([C])[C]=C([C])[C]2[C]([C])[C]1[C]O[C]2;173.1308:[c]1[c][c][n+]([C])[c]c1[C][C][C]([C])[C][C];177.127:[c]1[c][c][n+][c]c1[C]2[C][C]([C])[C][C]O2;178.1307:[c]1[c][c][n+][c]c1[C]2[C][C]([C])[C][C]O2;245.1746:[c]1[c][c][n+][c]c1[C]2[C]3C([C])=[C][C]([C])[C]([C]O2)[C]3[C];246.1789:[c]1[c][c][n+]([C])[c]c1[C]([C]2C([C])=[C][C]([C])[C][C]2[C])[O] 258.18524080809 CNP0320517 C17H24NO+ 55.0539:[C4H5+H]+H+;67.0522:[C5H8-H]+;69.0694:[C5H8]+H+;81.0704:[C6H9]+;83.0492:[C5H8O-H]+;83.0853:[C6H11]+;85.0646:[C5H8O]+H+;93.0696:[C7H11-2H]+;95.0854:[C7H12-H]+;97.0642:[C6H9O]+;97.1005:[C7H12]+H+;107.0851:[C8H11]+;109.0998:[C8H11+H]+H+;111.0804:[C7H12O-H]+;121.1007:[C9H14-H]+;123.1171:[C9H14]+H+;125.0962:[C8H13O]+;125.1332:[C9H15+H]+H+;133.1025:[C10H15-2H]+;135.1157:[C10H16-H]+;149.1323:[C11H17]+;150.1335:[C11H17]+H+;159.1173:[C12H16-H]+;163.1488:[C12H17+H]+H+;167.1426:[C11H17O+H]+H+;173.1308:[C12H16N-H]+;177.127:[C11H13NO+H]+H+;178.1307:[C11H13NO+2H]+H+;245.1746:[C16H21NO+H]+H+;246.1789:[C16H22NO+H]+H+ UHFFFAOYSA JHAJBRWIERGXKC 497.4467326287521 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;93.0696_127.1;95.0854_90.8;97.0642_199.8;97.1005_52.7;107.0851_127.1;109.0998_118.1;111.0804_109.0;121.1007_50.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;133.1025_39.1;135.1157_99.9;149.1323_999.0;150.1335_118.1;159.1173_236.1;163.1488_55.4;167.1426_617.6;173.1308_36.3;177.127_65.4;178.1307_46.3;245.1746_399.6;246.1789_44.5 30 57 1058 1058_CNP0320517 0.3733128058503507
0.8059854695211819 InChI=1S/C14H26O4/c1-2-6-11(15)7-4-3-5-8-13-9-12(16)10-14(17)18-13/h11-13,15-16H,2-10H2,1H3 708.0;908.0;708.0;908.0;1256.0;708.0;796.0;908.0;1256.0;708.0;1056.0;908.0;708.0;1256.0;908.0;1256.0;708.0;348.0;1244.0;1268.0;1168.0;1068.0;1068.0;1156.0;1244.0;808.0;1156.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C]([C][C])[O];95.0854:[C]([C])[C][C][C][C][C];97.0642:[C]([C])[C][C][C][C][O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C][O])[O];109.0998:[C]([C])[C][C][C][C][C][C];111.0433:[C]1[C][C]([C])OC([C]1)=O;111.0804:[C]([C])[C][C][C][C]([C])[O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C][C][C][C])[C][C]([C])[O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1([C][C]([C])OC([C]1)=O)[O];141.0514:[C]([C])[C][C]OC([C][C][O])=O;150.1335:[C]([C])[C][C][C][C][C][C][C][C][C];167.1426:[C]([C])[C][C][C][C][C][C][C][C]([C])[O];168.1462:[C]([C])[C][C][C][C][C][C][C][C]([C])[O];183.1749:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]([C])O[C]=O;199.0936:[C]([C][C][C][C]OC([C][C][O])=O)[C][C][O];199.17:[C]([C])[C][C]([C][C][C][C][C][C][C][C][O])[O];209.1527:[C]([C])[C][C][C][C][C][C][C][C]([C])OC([C])=O;245.1746:[C]([C][C][C][C]1[C][C]([C]C(=O)O1)[O])[C][C]([C][C])[O];246.1789:[C]([C])[C][C]([C][C][C][C][C][C]OC([C][C][O])=O)[O] 258.183109312 CNP0145059 C14H26O4 55.0539:[C4H6]+H+;67.0522:[C5H9-2H]+;69.0694:[C5H9]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H11]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H7O2]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H9O3]+;141.0514:[C7H11O3-2H]+;150.1335:[C11H20-2H]+;167.1426:[C11H20O-H]+;168.1462:[C11H20O]+;183.1749:[C12H22O]+H+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA GLHLYMKRRJPSBW 494.6538020785552 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;150.1335_118.1;167.1426_617.6;168.1462_71.7;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 29 57 1058 1058_CNP0145059 0.6210271829458882
0.7877520196627368 InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11-13,15-16H,2-10H2,1H3 796.0;796.0;1244.0;796.0;796.0;1244.0;796.0;1044.0;1256.0;1244.0;808.0;1244.0;708.0;796.0;696.0;448.0;1168.0;1144.0;896.0;1056.0;1156.0;1256.0;796.0;708.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C][O];97.0642:[C]([C])[C][C][C]([C])[O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C])[C][C][C][C]([C])[O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C])[C][C][C][C][C]([C])[O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1462:[C]([C])[C][C][C][C][C][C][C]([C][C])[O];181.0803:[C]([C])[C][C][C][C]([C]1[C][C]OC1=O)[O];183.1749:[C]([C])[C][C][C][C][C][C][C]([C][C][C])[O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C];199.0936:[C]([C])[C][C][C][C]([C]([C][C][O])C(=O)[O])[O];199.17:[C]([C])[C][C][C][C][C][C][C]([C][C][C][O])[O];209.1527:[C]([C])[C][C][C][C][C][C][C][C]1[C][C]OC1=O;245.1746:[C]([C])[C][C][C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O];246.1789:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 258.183109312 CNP0430105 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA IVLRBLQRKRARKF 483.4634696984358 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 26 57 1058 1058_CNP0430105 0.6099808377787926
0.7780750600010548 InChI=1S/C14H26O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3 796.0;796.0;1244.0;796.0;796.0;1244.0;796.0;1044.0;1256.0;1244.0;808.0;708.0;796.0;696.0;448.0;1168.0;1144.0;896.0;1056.0;1156.0;1256.0;796.0;708.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C][C])[C][C][C];85.0646:[C][C][C][C][C][O];97.0642:[C][C][C][C][C]([C])[O];97.1005:[C]([C][C][C])[C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C][C][C][C]([C])[O])[C];123.1171:[C]([C][C][C][C])[C][C]([C])[C];125.1332:[C]([C][C][C][C])[C][C]([C])[C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C][C][C][C][C][C]=O)[C][C]([C])[C];168.1462:[C]([C][C][C][C]([C][C])[O])[C][C]([C])[C];181.0803:[C]([C][C][C][C]([C]1[C][C]OC1=O)[O])[C];183.1749:[C]([C][C][C][C]([C][C][C])[O])[C][C]([C])[C];195.1381:[C]([C][C][C][C][C]C(=O)O[C])[C][C]([C])[C];199.0936:[C]([C][C][C][C]([C]([C][C][O])C(=O)[O])[O])[C];199.17:[C]([C][C][C][C]([C][C][C][O])[O])[C][C]([C])[C];209.1527:[C]([C][C][C][C][C]1[C][C]OC1=O)[C][C]([C])[C];245.1746:[C]([C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O])[C][C][C];246.1789:[C]([C][C][C][C]([C]([C][C][O])C(=O)[O])[O])[C][C]([C])[C] 258.183109312 CNP0309708 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H16-H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA IOQQLPBWQLCUBJ 477.5244731901544 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 25 57 1058 1058_CNP0309708 0.6079485805036878
0.7505329981614065 InChI=1S/C14H26O4/c1-3-10(2)6-4-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3 448.0;796.0;796.0;1244.0;796.0;1168.0;796.0;1144.0;1244.0;796.0;1044.0;908.0;1056.0;1156.0;1256.0;796.0;708.0;808.0;448.0;808.0;1244.0;708.0;796.0;696.0 2 55.0539:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C][C][C][C]([C])[C];85.0646:[C]([C][C])[C][C][O];97.0642:[C]([C][C])[C][C]([C])[O];97.1005:[C]([C][C][C]([C])[C])[C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];123.1171:[C]([C])[C]([C])[C][C][C][C][C];125.0962:[C]([C][C][C][C])[C][C]([C])[O];125.1332:[C]([C])[C]([C])[C][C][C][C][C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C])[C]([C])[C][C][C][C][C][C][C]=O;168.1462:[C]([C])[C]([C])[C][C][C][C][C]([C][C])[O];181.0803:[C]([C][C])[C][C]([C]1[C]([C])[C]OC1=O)[O];183.1749:[C]([C])[C]([C])[C][C][C][C][C]([C][C][C])[O];195.1381:[C]([C])[C]([C])[C][C][C][C][C][C]C(=O)O[C];199.17:[C]([C])[C]([C])[C][C][C][C][C]([C][C][C][O])[O];209.1527:[C]([C])[C]([C])[C][C][C][C][C][C]1[C][C]OC1=O;245.1746:[C]([C][C][C]([C])[C])[C][C]([C]1[C]([C][O])[C]OC1=O)[O];246.1789:[C]([C])[C]([C])[C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 258.183109312 CNP0291570 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA QZOCOXOCSGUGFC 460.6212086509584 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 24 57 1058 1058_CNP0291570 0.6021644750096196
0.7402630761244212 InChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16) 796.0;1156.0;1056.0;1256.0;942.0;1056.0;842.0;1256.0;1042.0;808.0;1056.0;1256.0;954.0;1042.0;1256.0;1042.0;1056.0;594.0;1168.0;708.0;908.0;854.0;896.0;796.0;348.0;1268.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C]([C][C])[O];95.0854:[C]([C])[C]([C][C][C])[C];97.0642:[C]([C])[C]([C][C][C])[O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C])O[O];109.0998:[C]([C])[C][C][C]([C][C])[C];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C])C([C][C][C])([C])[O];123.1171:[C]([C])[C][C][C]([C][C])[C][C];125.0962:[C]([C])[C][C]C([C][C])([C])[O];125.1332:[C]([C])[C][C][C]([C][C])[C][C];129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];141.0514:[C]([C])[C]([C])[C]([C][C]=O)O[O];147.0644:[C]([C])[C][C]([C]C(=O)[O])O[O];181.0803:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;183.1749:[C]([C])[C][C]C([C][C])([C][C]([C][C])[C])[O];195.1381:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C];199.0936:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;199.17:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]OO1;209.1527:[C]([C])[C]([C][C]([C][C])[C][C][C])[C][C]C(=O)[O];245.1746:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C]C(=O)[O];246.1789:[C]([C])[C][C][C]([C][C])OO[C]([C]C(=O)[O])[C][C][C] 258.183109312 CNP0077923 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H9]+;81.0704:[C6H11-2H]+;83.0492:[C5H8O-H]+;83.0853:[C6H11]+;85.0646:[C5H9O]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H10O3-H]+;141.0514:[C7H10O3-H]+;147.0644:[C6H10O4]+H+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H23O2]+;209.1527:[C13H23O2-2H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA XVBNSADIMCHWSG 454.3182960368352 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 28 57 1058 1058_CNP0077923 0.41005116052603907
0.7271083402852423 InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3 796.0;1244.0;796.0;1244.0;1256.0;796.0;1056.0;808.0;1256.0;708.0;1156.0;1244.0;1256.0;808.0;808.0;1256.0;708.0;1044.0;1244.0;696.0;1103.0;1103.0;1291.0;796.0;1191.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])([C])[C][C];81.0704:[C]([C][C]([C])[C])[C];83.0492:[C]([C])([C])[C][C][O];83.0853:[C]([C])[C][C]([C])[C];85.0646:[C]([C])([C])[C][C][O];95.0854:[C]1[C][C]([C])[C][C][C]1;97.0642:[C]([C])([C])[C]([C])[C][O];97.1005:[C]1[C][C]([C])[C][C][C]1;101.0595:[C]([C])[C][C]O[C]=O;109.0998:[C]([C][C]([C])[C])[C][C][C];111.0433:[C]([C])([C])[C][C]O[C]=O;111.0804:[C]1[C][C]([C])[C][C]([C]1)[O];123.1171:[C]1[C][C]([C])[C][C][C]1[C][C];125.0962:[C]([C])[C]([C]([C])[C])[C]([C])[O];125.1332:[C]1[C][C]([C])[C][C][C]1[C][C];129.0542:[C]([C])[C][C]OC(=O)O[C];141.0514:[C]([C])([C])[C][C]OC(=O)O[C];147.0644:[C]([C])([C]OC(=O)O[C][C])[O];167.1426:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C];168.1462:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C];195.1381:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]O[C];199.0936:[C]1[C][C][C][C]([C]1)OC(=O)O[C][C]([C])[O];199.17:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]O[C];245.1746:[C]1[C][C]([C])[C][C]([C]1[C][C])OC(=O)O[C][C]([C])[O];246.1789:[C]([C])([C])[C]([C])[C]([C][C][C])OC(=O)O[C][C]([C])[O] 258.183109312 CNP0166855 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H9O]+;95.0854:[C7H12-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H12]+H+;101.0595:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H12O-H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H9O3]+;141.0514:[C7H11O3-2H]+;147.0644:[C6H10O4]+H+;167.1426:[C11H19O]+;168.1462:[C11H19O]+H+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H21O2+H]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA FLYJSXDJKBHQAU 446.2448997483703 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;195.1381_109.0;199.0936_47.2;199.17_109.0;245.1746_399.6;246.1789_44.5 27 57 1058 1058_CNP0166855 0.44192108540026653
0.7116442040619874 InChI=1S/C14H26O4/c1-8(2)9-4-7-14(18)10(15)5-6-13(3,17)12(16)11(9)14/h8-12,15-18H,4-7H2,1-3H3 796.0;1244.0;796.0;1044.0;796.0;1056.0;1592.0;1592.0;1392.0;796.0;1056.0;1156.0;1244.0;1044.0;796.0;1492.0;1244.0;1056.0;1156.0;1592.0;1056.0;796.0;1044.0;1056.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C][C][C][C][C];69.0694:[C]([C])([C])[C][C];83.0492:[C]1[C][C][C][C]1[O];83.0853:[C][C][C][C]([C])[C];85.0646:[C]([C])C([C])([C])[O];95.0854:[C][C][C]([C]([C])[C])[C];97.0642:[C]([C])([C])[C][C][C][O];97.1005:[C][C][C]([C]([C])[C])[C];101.0595:[C]([C])C([C])([C][O])[O];107.0851:[C]1[C][C]([C]([C])[C])[C][C]1;109.0998:[C]1[C][C]([C]([C])[C])[C][C]1;111.0433:[C]1[C][C][C]C1([C][O])[O];111.0804:[C]1[C][C]([C][C])[C][C]1[O];125.0962:[C]1[C][C]([C]([C])[C])[C][C]1[O];129.0542:[C]([C][C]([C])[O])([C]([C])[O])[O];141.0514:[C]1[C][C][C]([C][O])C1([C][O])[O];167.1426:[C][C][C]C1([C][C][C]([C]([C])[C])[C]1)[O];168.1462:[C][C][C]C1([C][C][C]([C]([C])[C])[C]1)[O];178.1307:[C]([C][C]([C]([C])[O])[O])C([C])([C][O])[O];195.1381:[C]1[C][C]([C]([C])[C])[C]([C]C([C])([C])[O])[C]1[O];199.0936:[C]1[C][C](C2([C][C][C][C]2[C]([C]1[O])[O])[O])[O];199.17:[C]([C])C([C])([C]([C][C]([C][C])[C]([C])[C])[O])[O];209.1527:[C]([C])C([C])([C][C]1[C]([C][C][C]1[O])[C]([C])[C])[O];245.1746:[C]1[C][C](C2([C][C][C]([C][C])[C]2[C](C1([C])[O])[O])[O])[O];246.1789:[C]1[C][C]([C]([C])[C])[C]([C](C([C])([C])[O])[O])C1([C][O])[O] 258.183109312 CNP0113357 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;83.0492:[C5H7O]+;83.0853:[C6H12-H]+;85.0646:[C5H8O]+H+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H10O2-H]+;107.0851:[C8H11]+;109.0998:[C8H11+H]+H+;111.0433:[C6H9O2-2H]+;111.0804:[C7H11O]+;125.0962:[C8H14O-H]+;129.0542:[C6H10O3-H]+;141.0514:[C7H11O3-2H]+;167.1426:[C11H18O]+H+;168.1462:[C11H18O+H]+H+;178.1307:[C8H15O4+2H]+H+;195.1381:[C12H19O2]+;199.0936:[C10H16O4-H]+;199.17:[C12H23O2]+;209.1527:[C13H21O2]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA LLPFSRAEGGPMHE 436.7541656496053 55.0539_118.1;67.0522_45.4;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;107.0851_127.1;109.0998_118.1;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;167.1426_617.6;168.1462_71.7;178.1307_46.3;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 26 57 1058 1058_CNP0113357 0.4037855222132286
0.68309846702775 InChI=1S/C14H26O4/c1-9(12(15)16-7)10-8-11(13(2,3)4)18-14(5,6)17-10/h9-11H,8H2,1-7H3 1056.0;1256.0;808.0;1068.0;808.0;1563.0;808.0;1463.0;1268.0;1256.0;1068.0;708.0;1068.0;1268.0;1256.0;348.0;1268.0;1203.0;448.0;796.0;1256.0;1068.0;808.0;1168.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C]([C])[C];69.0694:C([C])([C])([C])[C];83.0492:[C]([C])([C][C])[C]=O;83.0853:[C]([C])C([C])([C])[C];85.0646:C([C])([C])([C])[C][O];95.0854:[C][C][C]C([C])([C])[C];97.0642:[C]([C])[C]O[C]([C])[C];97.1005:[C][C][C]C([C])([C])[C];101.0595:[C]([C])([C])C(=O)O[C];111.0804:[C]([C])([C])[C]O[C]([C])[C];123.1171:[C]([C])[C][C][C]C([C])([C])[C];125.0962:[C]([C])([C]([C])[C])O[C]([C])[C];125.1332:[C]([C])[C][C][C]C([C])([C])[C];129.0542:[C]([C])([C]([C])[O])C(=O)O[C];141.0514:[C]([C])([C]OC([C])([C])[O])[C]=O;167.1426:[C]([C])([C][C][C]C([C])([C])[C])[C]O[C];168.1462:[C]([C])([C][C][C]C([C])([C])[C])[C]O[C];183.1749:[C]([C])[C][C][C](C([C])([C])[C])O[C]([C])[C];199.0936:[C]([C][C](C([C])([C])[C])[O])([C]C(=O)O[C])[O];199.17:[C]([C])[C]1[C][C](C([C])([C])[C])OC([C])([C])O1;209.1527:[C]([C])([C]1[C][C](C([C])([C])[C])OC([C])([C])O1)[C];245.1746:[C]1([C][C](C([C])([C])[C])OC([C])([C])O1)[C]C(=O)O[C];246.1789:[C]([C])([C]OC([C])([C])O[C]C([C])([C])[C])C(=O)O[C] 258.183109312 CNP0338038 C14H26O4 55.0539:[C4H7]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;83.0492:[C5H6O]+H+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H8O2]+H+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H10O3-H]+;141.0514:[C7H10O3-H]+;167.1426:[C11H20O-H]+;168.1462:[C11H20O]+;183.1749:[C12H23O]+;199.0936:[C10H17O4-2H]+;199.17:[C12H23O2]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA ZWYLABZMMQLCDW 419.2349200911108 55.0539_118.1;67.0522_45.4;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;167.1426_617.6;168.1462_71.7;183.1749_78.1;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 24 57 1058 1058_CNP0338038 0.4507167855875795
0.6496078349387343 InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3 796.0;796.0;708.0;796.0;708.0;808.0;708.0;708.0;796.0;348.0;1091.0;720.0;708.0;348.0;1203.0;460.0;708.0;796.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C]=O;97.0642:[C]([C])[C][C][C][C]=O;97.1005:[C]([C][C])[C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];111.0804:[C]([C])[C][C][C][C][C]=O;125.0962:[C]([C][C])[C][C][C][C][C]=O;125.1332:[C]([C][C][C][C])[C][C][C][C];167.1426:[C]([C][C][C][C][C])[C][C][C][C][C]=O;168.1462:[C]([C][C][C][C][C])[C][C][C][C][C]=O;183.1749:[C]([C][C][C][C][C])[C][C][C][C][C]O[C];195.1381:[C]([C][C][C][C][C][C]=O)[C][C][C][C][C]=O;199.17:[C]([C][C][C][C][C])[C][C][C][C]C(=O)O[C];209.1527:[C]([C][C][C][C][C][C])[C][C][C][C]C(=O)O[C];245.1746:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]C(=O)O[C] 258.183109312 CNP0167373 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H7O]+;83.0853:[C6H12-H]+;85.0646:[C5H7O+H]+H+;97.0642:[C6H9O]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0804:[C7H11O]+;125.0962:[C8H13O]+;125.1332:[C9H18-H]+;167.1426:[C11H19O]+;168.1462:[C11H19O]+H+;183.1749:[C12H23O]+;195.1381:[C12H18O2]+H+;199.17:[C12H23O2]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA IZMOTZDBVPMOFE 398.6808665463399 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;125.0962_43.6;125.1332_54.5;167.1426_617.6;168.1462_71.7;183.1749_78.1;195.1381_109.0;199.17_109.0;209.1527_40.9;245.1746_399.6 18 57 1058 1058_CNP0167373 1.0
0.6367120725756013 InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1 796.0;1449.0;1349.0;2020.0;1392.0;2020.0;1349.0;1256.0;1920.0;1392.0;1349.0;1920.0;1349.0;1406.0;1306.0;1506.0;1977.0;1877.0;1201.0;1101.0;1877.0;2034.0;2020.0;1729.0;1349.0;1392.0;1201.0;405.0;753.0 2 55.0539:[C]([C][C])[C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];79.0536:[c][c]c([C])[c][c];81.0704:[C]([C])[C][C][C][C];83.0492:[c]([c][c][C])[c][O];83.0853:[C]([C])[C][C][C][C];91.0545:[c]1[c]c([C])[c][c][c]1;93.0696:[C]1[C][C][C][C]([C]1)[c];95.0854:[C]([C])[C][C]([C][C])[C];97.1005:[C]([C][C][C][C][C])[C];107.0851:[C]1[C][C][C]C([C]1)([C])[c];109.0998:[C]([C])[C][C]([C][C])[C][C];121.1007:[C]1[C][C][C]([C])[C]([C]1)[C][C];123.1171:[C]1[C][C][C]([C])[C]([C]1)[C][C];125.1332:[C]1[C][C][C]([C])[C]([C]1)[C][C];131.0833:[C]1[C][C][C]2[C][C][c][c][C]2[C]1;133.1025:[C]1[C][C][C]2[C][C][c][c][C]2[C]1;135.1157:[C]1[C][C][C]2[C][N+][C][C][C]2[C]1;150.1335:[C]1[C][C][C]2[C]([C])[N+][C][C][C]2[C]1;159.1173:[C]1[C][C][C]2[C][C]c([c])c([c])[C]2[C]1;163.1488:[C]1[C][C][C]2[C][C][c][c]C2([C]1)[C][C];167.1426:[c]([c][c][C][C][N+]([C])[C][C])c([c])[O];173.1308:[C]1[C][C][C]2[C]3[C][c][c]C2([C]1)[C][C][N+]3;177.127:[c]1[c]c([C][C]([C][C])[N+][C])[c][c]c1[O];178.1307:[c]1[c]c([C][C][N+]([C])[C][C])[c][c]c1[O];199.0936:[c]1[c]c2[C][C]3[C]([C])[C]([C][C][N+]3)c2[c]c1[O];245.1746:[C]1[C][C][C]2[C]3[C]c4[c][c]c([c]c4C2([C]1)[C][C][N+]3)[O];246.1789:[C]1[C][C][C]2[C]([C]c3[c][c]c([c]c3C2([C]1)[C])[O])[N+][C] 258.18524080809 CNP0079990 C17H24NO+ 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H8]+H+;79.0536:[C6H5+H]+H+;81.0704:[C6H9]+;83.0492:[C5H5O+H]+H+;83.0853:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0696:[C7H9]+;95.0854:[C7H11]+;97.1005:[C7H12]+H+;107.0851:[C8H11]+;109.0998:[C8H13]+;121.1007:[C9H14-H]+;123.1171:[C9H14]+H+;125.1332:[C9H14+2H]+H+;131.0833:[C10H12-H]+;133.1025:[C10H12]+H+;135.1157:[C9H15N-2H]+;150.1335:[C10H17N-H]+;159.1173:[C12H14]+H+;163.1488:[C12H16+2H]+H+;167.1426:[C10H15NO+H]+H+;173.1308:[C12H17N-2H]+;177.127:[C11H14NO]+H+;178.1307:[C11H15NO]+H+;199.0936:[C13H15NO-2H]+;245.1746:[C16H21NO+H]+H+;246.1789:[C16H22NO+H]+H+ UHFFFAOYSA JAQUASYNZVUNQP 390.7664088732817 55.0539_118.1;67.0522_45.4;69.0694_90.8;79.0536_136.2;81.0704_199.8;83.0492_118.1;83.0853_190.7;91.0545_70.8;93.0696_127.1;95.0854_90.8;97.1005_52.7;107.0851_127.1;109.0998_118.1;121.1007_50.0;123.1171_79.9;125.1332_54.5;131.0833_48.1;133.1025_39.1;135.1157_99.9;150.1335_118.1;159.1173_236.1;163.1488_55.4;167.1426_617.6;173.1308_36.3;177.127_65.4;178.1307_46.3;199.0936_47.2;245.1746_399.6;246.1789_44.5 29 57 1058 1058_CNP0079990 0.3331878938722687
0.5358235528572157 InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 796.0;796.0;808.0;796.0;1291.0;708.0;1191.0;808.0;796.0;348.0;1303.0;808.0;820.0;1203.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0853:[C]([C][C])[C][C][C];85.0646:[C]([C])[C][C][C]=O;97.0642:[C]([C])[C][C][C][C]=O;97.1005:[C]([C][C][C])[C][C][C];101.0595:[C]([C])OC([C][C])=O;111.0804:[C]([C][C])[C][C][C][C]=O;125.0962:[C]([C][C][C])[C][C][C][C]=O;167.1426:[C]([C])O[C][C][C][C][C][C][C][C][C];168.1462:[C]([C])O[C][C][C][C][C][C][C][C][C];195.1381:[C]([C])OC([C][C][C][C][C][C][C][C][C])=O;199.0936:[C]([C][C][C][C]C(=O)[O])[C][C][C]C(=O)[O];199.17:[C]([C])OC([C][C][C][C][C][C][C][C][C])=O;245.1746:[C]([C])OC([C][C][C][C][C][C][C][C]C(=O)O[C])=O 258.183109312 CNP0293960 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H8O-H]+;83.0853:[C6H12-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H10O-H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0804:[C7H12O-H]+;125.0962:[C8H14O-H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H21O2+H]+H+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA ONKUXPIBXRRIDU 328.8485558201441 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;125.0962_43.6;167.1426_617.6;168.1462_71.7;195.1381_109.0;199.0936_47.2;199.17_109.0;245.1746_399.6 16 57 1058 1058_CNP0293960 0.8549895156722417
0.4264698275960883 InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 796.0;920.0;808.0;708.0;1291.0;348.0;820.0;796.0;1291.0;448.0;1291.0;720.0;808.0 2 55.0539:[C]([C][C])[C];83.0492:[C]([C][C])[C][C]=O;85.0646:[C]([C][C])[C][C]=O;97.0642:[C]([C])[C][C]O[C][C];101.0595:[C]([C])[C][C]O[C]=O;111.0433:[C]([C][C][C]=O)[C][C]=O;111.0804:[C]([C])[C][C]O[C][C][C];125.0962:[C]([C])[C][C]O[C][C][C][C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;141.0514:[C]([C][C]C(=O)O[C])[C][C]=O;147.0644:[C]([C][C]C(=O)[O])[C]C(=O)[O];199.0936:[C]([C])[C]OC([C][C][C][C]C(=O)O[C])=O;245.1746:[C]([C])[C][C]OC([C][C][C][C]C(=O)O[C][C][C])=O 258.183109312 CNP0050189 C14H26O4 55.0539:[C4H8-H]+;83.0492:[C5H8O-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;125.0962:[C8H15O-2H]+;129.0542:[C6H8O3]+H+;141.0514:[C7H10O3-H]+;147.0644:[C6H8O4+2H]+H+;199.0936:[C10H16O4-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA XTJFFFGAUHQWII 261.7353906113403 55.0539_118.1;83.0492_118.1;85.0646_74.5;97.0642_199.8;101.0595_245.2;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;147.0644_127.1;199.0936_47.2;245.1746_399.6 13 57 1058 1058_CNP0050189 0.5635619513061848
0.4264698275960883 InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 796.0;920.0;808.0;708.0;1291.0;348.0;820.0;1291.0;796.0;448.0;1291.0;720.0;808.0 2 55.0539:[C]([C][C])[C];83.0492:[C]([C][C])[C][C]=O;85.0646:[C]([C][C])[C][C]=O;97.0642:[C]([C])([C])[C]O[C][C];101.0595:[C]([C])([C])[C]O[C]=O;111.0433:[C]([C][C][C]=O)[C][C]=O;111.0804:[C]([C])[C]O[C][C]([C])[C];125.0962:[C]([C])[C][C]O[C][C]([C])[C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;141.0514:[C]([C][C]C(=O)O[C])[C][C]=O;147.0644:[C]([C][C]C(=O)[O])[C]C(=O)[O];199.0936:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C];245.1746:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C][C]([C])[C] 258.183109312 CNP0401449 C14H26O4 55.0539:[C4H8-H]+;83.0492:[C5H8O-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;125.0962:[C8H15O-2H]+;129.0542:[C6H8O3]+H+;141.0514:[C7H10O3-H]+;147.0644:[C6H8O4+2H]+H+;199.0936:[C10H16O4-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA RDOFJDLLWVCMRU 261.7353906113403 55.0539_118.1;83.0492_118.1;85.0646_74.5;97.0642_199.8;101.0595_245.2;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;147.0644_127.1;199.0936_47.2;245.1746_399.6 13 57 1058 1058_CNP0401449 0.5828892355104537
1.0 InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6,8,12H,2-5,7,9-10H2,1H3 796.0;896.0;696.0;796.0;348.0;796.0;696.0;708.0;708.0;1072.0;708.0;1172.0;1103.0 2 69.0697:[C]([C])[C][C][C];79.0545:[C]([C][C][C]=[C])[C];81.0697:[C]([C][C][C]=[C])[C];83.0845:[C]([C][C])[C][C][C];85.0631:[C]([C])[C]=[C][C][O];94.0766:[C]([C][C][C]=[C])[C][C];95.0856:[C]([C][C][C]=[C])[C][C];109.1012:[C]([C][C][C]=[C][C])[C][C];111.0798:[C]([C][C])[C][C][C][C]=O;123.0798:[C]([C][C][C])[C][C][C][C]=O;123.1157:[C]([C][C][C]=[C][C])[C][C][C];139.0756:[C]([C][C][C])[C][C][C]C(=O)[O];167.143:[C]([C][C][C]=[C][C])[C][C][C][C]O[C] 200.1412445 CNP0286839 C11H20O3 69.0697:[C5H10-H]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H12O-H]+;123.1157:[C9H15]+;139.0756:[C8H13O2-2H]+;167.143:[C11H19O]+ UHFFFAOYSA YFYDEZMIUOGZLE 442.4453550462193 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 13 32 806 806_CNP0286839 1.0
0.9443602603947596 InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h7,9,12H,2-6,8,10H2,1H3 796.0;696.0;808.0;796.0;696.0;708.0;708.0;1191.0;896.0;796.0;808.0;1103.0 2 69.0697:[C]([C])[C][C]=[C];81.0697:[C]([C][C])[C][C]=[C];83.0845:[C]([C][C])[C][C]=[C];85.0631:[C]([C])=[C][C]O[C];94.0766:[C]([C][C][C])[C][C]=[C];95.0856:[C]([C][C][C])[C][C]=[C];109.1012:[C]([C][C][C][C])[C][C]=[C];111.0798:[C]([C][C])[C][C]=[C][C]=O;123.0798:[C]([C][C][C])[C][C]=[C][C]=O;123.1157:[C]([C][C][C][C][C])[C][C]=[C];139.0756:[C]([C][C][C])[C][C]=[C]C(=O)[O];167.143:[C]([C][C][C][C][C])[C][C]=[C][C]O[C] 200.1412445 CNP0218428 C11H20O3 69.0697:[C5H8]+H+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H7O+H]+H+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H9O+H]+H+;123.0798:[C8H11O]+;123.1157:[C9H15]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA UWJQRRLFMAEIOB 417.8278107018995 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0218428 0.9430255734950711
0.9435840274946492 InChI=1S/C11H20O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,9,12H,4-5,7-8H2,1-3H3 796.0;696.0;1091.0;908.0;708.0;708.0;708.0;796.0;896.0;796.0;796.0;1103.0 2 69.0697:[C]([C])[C]([C])[C];81.0697:[C]([C])[C]([C])[C][C];83.0845:[C]([C])[C]([C])[C][C];85.0631:[C]([C])[C][C][C][O];94.0766:[C]([C][C]=[C][C])[C][C];95.0856:[C]([C][C]=[C][C])[C][C];109.1012:[C]([C][C]=[C][C])[C]([C])[C];111.0798:[C][C][C]=C([C])[C]O[C];123.0798:[C]([C][C]=C([C])[C]=O)[C][C];123.1157:[C]([C][C]=[C][C])[C]([C])[C][C];139.0756:[C]([C][C]=C([C])C(=O)O[C])[C];167.143:[C]([C][C]=C([C])[C]O[C])[C]([C])[C][C] 200.1412445 CNP0251925 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H11O]+;123.1157:[C9H15]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA MOBABZAVADBVLY 417.4843700608116 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0251925 0.8985199274906823
0.9283239661398528 InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14) 708.0;708.0;696.0;908.0;708.0;696.0;808.0;708.0;348.0;808.0;708.0;920.0 2 69.0697:[C][C][C][C][C];79.0545:[C](=[C])[C][C][C][C];81.0697:[C](=[C])[C][C][C][C];83.0845:[C]([C][C][C][C])[C];85.0631:[C](=[C])[C]([C][C])[O];94.0766:[C](=[C])[C][C][C][C][C];95.0856:[C](=[C])[C][C][C][C][C];109.1012:[C](=[C])[C][C][C][C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];123.0798:[C]([C][C][C][C][C]=O)[C][C];123.1157:[C](=[C])[C][C][C][C][C][C][C];167.143:[C](=[C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0388665 C11H20O3 69.0697:[C5H9]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H12O-H]+;123.1157:[C9H15]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA CJUFNYIRKDOQMC 410.7326267966616 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0388665 0.8562106722299054
0.9275858632864586 InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h6,8,12H,1-5,7,9-10H2,(H,13,14) 696.0;696.0;708.0;896.0;696.0;696.0;908.0;696.0;348.0;796.0;696.0;920.0 2 69.0697:[C]([C])[C][C][C];79.0545:[C]([C][C])[C][C]=[C];81.0697:[C]([C][C])[C][C]=[C];83.0845:[C][C][C][C][C][C];85.0631:[C]([C])[C]=[C][C][O];94.0766:[C]([C][C][C])[C][C]=[C];95.0856:[C]([C][C][C])[C][C]=[C];109.1012:[C]([C][C][C][C])[C][C]=[C];111.0798:[C][C][C][C][C][C][C]=O;123.0798:[C]([C][C][C][C][C][C]=O)[C];123.1157:[C]([C][C][C][C][C])[C][C]=[C];167.143:[C]([C][C][C][C][C][C]=O)[C][C]=[C][C] 200.1412445 CNP0273167 C11H20O3 69.0697:[C5H9]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H14]+H+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA BPHFVCJDRAVONJ 410.4060566176311 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0273167 0.9608370268292401
0.9182073749802782 InChI=1S/C11H20O3/c1-3-4-5-6-7-10(13)11(14)8-9(2)12/h3-6,9-14H,7-8H2,1-2H3 448.0;348.0;348.0;448.0;708.0;1060.0;808.0;808.0;796.0;908.0;920.0 2 69.0697:[C]([C])=[C][C]=[C];81.0697:[C]([C])=[C][C]=[C][C];83.0845:[C]([C])=[C][C]=[C][C];85.0631:[C]([C])=[C][C][C][O];91.0547:[C]([C])=[C][C]=[C][C][C];94.0766:[C]([C])=[C][C]=[C][C][C];95.0856:[C]([C])=[C][C]=[C][C][C];111.0798:[C]([C])=[C][C]=[C][C][C][O];123.0798:[C]([C])=[C][C]=[C][C][C][C][O];139.0756:[C](=[C])[C]=[C][C][C]([C]([C])[O])[O];167.143:[C]([C])=[C][C]=[C][C][C][C]([C][C][C])[O] 200.1412445 CNP0355160 C11H20O3 69.0697:[C5H7+H]+H+;81.0697:[C6H9]+;83.0845:[C6H9+H]+H+;85.0631:[C5H7O+H]+H+;91.0547:[C7H8-H]+;94.0766:[C7H8+H]+H+;95.0856:[C7H8+2H]+H+;111.0798:[C7H11O]+;123.0798:[C8H11O]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA OSTNSHOKSUHSMY 406.2565880292062 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;91.0547_865.8;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0355160 0.8217788487149577
0.8720969668395646 InChI=1S/C11H20O3/c1-11(2,14)5-3-4-8-6-9(8)7-10(12)13/h8-9,14H,3-7H2,1-2H3,(H,12,13) 1156.0;696.0;808.0;896.0;696.0;696.0;708.0;708.0;796.0;896.0;796.0;920.0 2 69.0697:[C]([C])[C]1[C][C]1;79.0545:[C]([C])[C]1[C][C]1[C];81.0697:[C]([C])[C]1[C][C]1[C];83.0845:[C]([C][C])[C]1[C][C]1;85.0631:[C][C][C][C]([C])[O];94.0766:[C]([C][C])[C]1[C][C]1[C];95.0856:[C]([C][C])[C]1[C][C]1[C];109.1012:[C]([C][C][C]([C])[C])[C][C];111.0798:[C]([C])[C]1[C][C]1[C][C]=O;123.0798:[C]([C][C])[C]1[C][C]1[C][C]=O;123.1157:[C]([C][C][C]([C])[C])[C]1[C][C]1;167.143:[C]([C][C][C]([C])[C])[C]1[C][C]1[C][C]=O 200.1412445 CNP0432624 C11H20O3 69.0697:[C5H8]+H+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H10]+H+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H9O+H]+H+;123.0798:[C8H11O]+;123.1157:[C9H15]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA PBXVPNFFTUVJNS 385.85525212806215 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0432624 0.7806386790645827
0.8567912028993977 InChI=1S/C11H20O3/c1-3-6-11(9-12)7-4-5-8-14-10(2)13/h5,8,11-12H,3-4,6-7,9H2,1-2H3 808.0;808.0;696.0;896.0;696.0;820.0;796.0;1160.0;908.0;696.0;1103.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C]([C])[C][O];94.0766:[C]([C])[C][C][C][C][C];95.0856:[C]([C])[C][C]([C][C])[C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0798:[C]([C][C][C]([C])[C][O])=[C];123.1157:[C]([C])[C][C]([C][C][C]=[C])[C];139.0756:[C]([C][C][C][C])=[C]OC([C])=O;167.143:[C]([C])[C][C]([C][C][C]=[C]O[C][C])[C] 200.1412445 CNP0101530 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H12O-H]+;123.1157:[C9H16-H]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA CHQVRMGUUXUWOP 379.0832879673014 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0101530 0.7361055414877986
0.8451747095303102 InChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14) 908.0;796.0;696.0;896.0;1072.0;796.0;908.0;708.0;808.0;920.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C][C][O];94.0766:[C]([C])[C][C][C][C][C];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]([C][C]=[C])[O];123.0798:[C]([C])[C][C][C]([C][C]=[C])[O];123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C][C][C]=[C]C(=O)[O];167.143:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 200.1412445 CNP0159289 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H16-H]+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA MWMIRIBJWGECFI 373.94362443422335 69.0697_506.2;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0159289 0.9041318925555748
0.8415786805395432 InChI=1S/C11H20O3/c1-6(2)11-5-7(11)10(3,14-4)8(12)9(11)13/h6-9,12-13H,5H2,1-4H3 1256.0;796.0;1044.0;796.0;696.0;1056.0;1392.0;1056.0;708.0;1056.0;920.0;1156.0 2 69.0697:[C]([C])([C])[C][C];81.0697:[C]([C])([C])[C]1[C][C]1;83.0845:[C]([C])([C])[C]1[C][C]1;85.0631:[C]([C])([C])[C][C][O];94.0766:[C]([C])([C])C1([C][C]1)[C];95.0856:[C]([C])([C])C1([C][C]1)[C];105.0684:[C]([C])([C])[C]1[C][C]1[C][C];109.1012:[C]([C])([C])[C]1[C][C]1[C][C];111.0798:[C]([C])([C])C1([C][C]1)[C][O];123.0798:[C]([C])([C])C1([C][C]1)[C]([C])[O];139.0756:[C]12[C][C]1[C]([C]C2([C])O[C])[O];167.143:[C]([C])([C])C12[C][C]2C([C])([C][C]1)O[C] 200.1412445 CNP0177357 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H9O]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;105.0684:[C8H10-H]+;109.1012:[C8H10+2H]+H+;111.0798:[C7H12O-H]+;123.0798:[C8H11O]+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA VFNPFBQSMLCPPF 372.352578110647 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0177357 0.7267354770468537
0.7932963179075829 InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h10H,1-9H2,(H,13,14) 896.0;696.0;708.0;896.0;696.0;908.0;896.0;348.0;896.0;1103.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C][C][C][C][C][C];83.0845:[C][C][C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C][C][C][C][C])[C];109.1012:[C]([C][C][C][C][C])[C][C];111.0798:[C][C][C][C][C][C][C]=O;123.0798:[C]([C][C][C][C][C][C]=O)[C];123.1157:[C]([C][C][C][C][C])[C][C][C];167.143:[C]([C][C][C][C][C][C]=O)[C][C][C][C] 200.1412445 CNP0102682 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;167.143:[C11H18O]+H+ UHFFFAOYSA ZGPVCRPNBPLGDV 350.990271033479 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 10 32 806 806_CNP0102682 0.7479655350863664
0.7924520728522091 InChI=1S/C11H20O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h9-10,12H,2-8H2,1H3 1551.0;796.0;1056.0;1244.0;1044.0;1256.0;1256.0;1056.0;1244.0;696.0;1080.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C][C][C]=O;123.0798:[C]([C])[C][C][C][C]([C])[C]=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C][C]1[C][C]OC1=O;167.143:[C]([C])[C][C][C][C][C]([C][C][C])[C]=O 200.1412445 CNP0362470 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA IZAZUIQFHDAJRX 350.6167387302081 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0362470 0.7940326792810194
0.7906039300008161 InChI=1S/C11H20O3/c1-2-3-4-7-10(12)8-5-6-9-11(13)14/h2-9H2,1H3,(H,13,14) 1291.0;696.0;1291.0;896.0;1091.0;1291.0;696.0;708.0;1291.0;1103.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C][C]C([C][C])=O)[C];123.0798:[C]([C])[C]C([C][C][C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C][C]C([C][C])=O)[C][C]=O;167.143:[C]([C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0330201 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA CFHSTABJNSOHHK 349.7990365101474 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0330201 0.7439863111125061
0.7859467111693934 InChI=1S/C11H20O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h7-13H,2-6H2,1H3 696.0;1068.0;1268.0;1168.0;1056.0;1156.0;708.0;808.0;1068.0;796.0;1068.0;920.0 2 69.0697:[C]([C])[C][C][C];78.0425:[C]1[C][C][C][C]1[C];79.0545:[C]1[C][C][C][C]1[C];81.0697:[C]1[C][C]([C])[C][C]1;83.0845:[C]1[C][C]([C])[C][C]1;85.0631:[C]([C])[C]([C][C])[O];94.0766:[C]1[C][C]([C])[C][C]1[C];95.0856:[C]1[C][C]([C])[C][C]1[C];111.0798:[C]1[C][C]2[C][C]O[C]2[C]1;123.0798:[C]1[C][C]2[C][C]O[C]2[C]1[C];139.0756:[C]1[C][C]2[C][C]([C][O])O[C]2[C]1;167.143:[C]([C])[C][C]1[C][C]2[C][C][C]([C])[C]2O1 200.1412445 CNP0231836 C11H20O3 69.0697:[C5H8]+H+;78.0425:[C6H8-2H]+;79.0545:[C6H8-H]+;81.0697:[C6H9]+;83.0845:[C6H9+H]+H+;85.0631:[C5H10O-H]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;111.0798:[C7H10O]+H+;123.0798:[C8H10O]+H+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA GQMHBRPGCGHEQY 347.73847167075064 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0231836 0.7115396569550942
0.7699958894263697 InChI=1S/C11H20O3/c1-9-10(14-9)7-5-3-2-4-6-8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13) 1156.0;696.0;708.0;896.0;696.0;908.0;1268.0;348.0;896.0;1080.0 2 69.0697:[C][C][C][C][C];81.0697:[C]([C][C][C][C])[C];83.0845:[C]([C][C][C][C])[C];85.0631:[C]([C])[C]1[C]([C])O1;95.0856:[C]([C][C][C][C])[C][C];109.1012:[C]([C][C][C][C])[C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];123.0798:[C]([C][C][C][C][C]=O)[C][C];123.1157:[C]([C][C][C])[C][C][C][C][C];167.143:[C]([C][C][C][C][C]=O)[C][C][C][C][C] 200.1412445 CNP0262619 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;167.143:[C11H19O]+ UHFFFAOYSA UBQWCIUBVCDWPN 340.6811046813796 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 10 32 806 806_CNP0262619 0.7962806251306328
0.7128950912244819 InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14) 1291.0;796.0;696.0;796.0;896.0;1291.0;696.0;708.0;1103.0 2 69.0697:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;123.0798:[C]([C])[C][C][C]C([C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C]C([C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0244204 C11H20O3 69.0697:[C5H10-H]+;83.0845:[C6H12-H]+;85.0631:[C5H8O]+H+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA KBWRWCSRYCKEOR 315.4171217475228 69.0697_506.2;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0244204 0.7031752052130787
0.7101635578301067 InChI=1S/C14H18N/c1-14-10-6-5-9-13(14)15(2)12-8-4-3-7-11(12)14/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1 1656.0;753.0;1409.0;1309.0;1509.0;1920.0;1061.0;961.0;961.0;1920.0;1713.0;753.0;1713.0 2 69.0697:[C]([C])[C][C][C];78.0425:[c]1[c][c][c][c][c]1;79.0545:[C]1[C][C][C][C][C]1;81.0697:[C]1[C][C][C][C][C]1;83.0845:[C]1[C][C][C][C][C]1;91.0547:[c]([c][c][c][C][C])[c];94.0766:[C]1[C][C][C][C]([C])[C]1;95.0856:[C]1[C][C][C][C]([C])[C]1;105.0684:[c]1[c][c][c]c([c]1)[N+][C];109.1012:[C]([C][C])[C][C]([C])[c][c];119.0837:[c]([c])c([c][c][c])[C]([C])[C];123.1157:[C]1[C][C]C([C]([C])[C]1)=[N+][C];133.1019:[c]([c])c([c][c][c])[C]([C])[C][C] 200.14337599609 CNP0164990 C14H18N+ 69.0697:[C5H9]+;78.0425:[C6H4+H]+H+;79.0545:[C6H8-H]+;81.0697:[C6H8]+H+;83.0845:[C6H8+2H]+H+;91.0547:[C7H7]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;105.0684:[C7H7N]+;109.1012:[C8H12]+H+;119.0837:[C9H9+H]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H11+H]+H+ UHFFFAOYSA YQCJUQRBCGCFDH 314.20856748502786 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;119.0837_486.2;123.1157_486.2;133.1019_326.3 13 32 806 806_CNP0164990 0.5984126053202236
0.6895469563860857 InChI=1S/C11H20O3/c1-10-4-3-8(9(13)7-10)11(2,14-10)5-6-12/h8-9,12-13H,3-7H2,1-2H3 808.0;1056.0;1504.0;1244.0;1404.0;1044.0;1068.0;796.0;1068.0;920.0 2 69.0697:[C]([C])[C]([C])[C];81.0697:[C]([C][C])[C]([C])[C];83.0845:[C]([C][C])[C]([C])[C];85.0631:[C][C][C][C]([C])[O];94.0766:[C]1[C][C][C][C][C]1[C];95.0856:[C]1[C][C][C][C][C]1[C];111.0798:[C]1[C][C][C]([C][C]1[C])[O];123.0798:[C]1[C][C]C([C])([C])O[C]1[C];139.0756:[C]1[C][C]2[C]([C][C]1O[C]2[C])[O];167.143:[C]1[C][C]2[C][C]C1([C])OC2([C])[C][C] 200.1412445 CNP0239774 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H9O]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;111.0798:[C7H12O-H]+;123.0798:[C8H13O-2H]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA QEVHRHVVLZRJJU 305.0868479392816 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0239774 0.686899521924041
0.6890254223809553 InChI=1S/C11H20O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h3-9H2,1-2H3 1291.0;796.0;1291.0;1091.0;1291.0;696.0;708.0;1291.0;1586.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C]C([C][C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C][C]O[C] 200.1412445 CNP0227503 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H20O-H]+ UHFFFAOYSA IMUCAHOFGPVTBF 304.856097641213 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0227503 0.7443079887524441
0.6881925979688225 InChI=1S/C11H20O3/c1-8(2)9-4-6-11(13,7-5-9)10(12)14-3/h8-9,13H,4-7H2,1-3H3 796.0;1244.0;1244.0;796.0;708.0;1044.0;1244.0;708.0;1103.0 2 69.0697:[C]([C])([C])[C][C];81.0697:[C][C][C]([C])[C][C];83.0845:[C]([C])([C])[C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];95.0856:[C][C][C]([C][C])[C][C];111.0798:[C]([C][C][C]([C])[C])[C][O];123.1157:[C]1[C][C]([C][C][C]1)[C]([C])[C];139.0756:[C]1[C][C][C][C][C]1C(=O)O[C];167.143:[C]1[C][C]([C][C][C]1[C]O[C])[C]([C])[C] 200.1412445 CNP0286384 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;111.0798:[C7H13O-2H]+;123.1157:[C9H15]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA GRURWONYJNHDMQ 304.48761834849574 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0286384 0.741766813511566
0.6854290875563782 InChI=1S/C14H18N/c1-14(2)11-7-3-4-8-12(11)15-10-6-5-9-13(14)15/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1 1878.0;753.0;1877.0;1920.0;1921.0;1977.0;1920.0;2020.0;1101.0;1978.0;653.0;753.0;2185.0 2 69.0697:[C]([C][C][C])[C];78.0425:[c]1[c][c][c][c][c]1;79.0545:c([c])([c])[C]([C])[C];81.0697:[c]([c])[c][C]([C])[C];83.0845:[C]([C])[C][C]([C])[C];91.0547:[c]([c])[c][c][C]([C])[C];94.0766:[c][c][c][c][C]([C])[C];95.0856:[c][c][c][c][C]([C])[C];105.0684:[c]1[c][c]c([c][c]1)[C][C];109.1012:[C]([C][C][C][C]([C])[C])[C];119.0837:[c]1[c][c]c([c][c]1)[C]([C])[C];123.1157:[C]1[C][C]C([C]([C])[C])=[N+][C]1;133.1019:[c][c][c][c]C([C])([C])[C][C][C] 200.14337599609 CNP0051213 C14H18N+ 69.0697:[C5H8]+H+;78.0425:[C6H4+H]+H+;79.0545:[C6H7]+;81.0697:[C6H8]+H+;83.0845:[C6H10]+H+;91.0547:[C7H8-H]+;94.0766:[C7H9]+H+;95.0856:[C7H9+H]+H+;105.0684:[C8H7+H]+H+;109.1012:[C8H14-H]+;119.0837:[C9H10]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H13]+ UHFFFAOYSA OJWUCFBOSWBHEX 303.2649160028879 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;119.0837_486.2;123.1157_486.2;133.1019_326.3 13 32 806 806_CNP0051213 0.5867994625827435
0.6602581556071042 InChI=1S/C11H20O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h8,10H,5-7H2,1-4H3 1291.0;796.0;708.0;796.0;908.0;1291.0;696.0;1291.0;1586.0 2 69.0697:[C]([C])([C])[C][C];83.0845:[C]([C])([C])[C]([C])[C];85.0631:[C]([C]C([C])=O)[C];109.1012:[C]([C][C][C])[C][C]([C])[C];111.0798:[C]([C])([C])[C]([C])[C][C]=O;123.0798:[C]([C])[C]([C][C]=O)[C]([C])[C];123.1157:[C]([C][C][C])[C]([C])[C]([C])[C];139.0756:[C]([C][C][C])[C][C]C(=O)O[C];167.143:[C]([C][C][C])[C]([C][C]O[C])[C]([C])[C] 200.1412445 CNP0117942 C11H20O3 69.0697:[C5H10-H]+;83.0845:[C6H12-H]+;85.0631:[C5H8O]+H+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA NFZDHGBVBLVLNX 292.1281540797472 69.0697_506.2;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0117942 0.7247214274309237
0.6224306203521204 InChI=1S/C11H20O3/c1-9(2)6-5-10(3,14)11(9,4)8(13)7(6)12/h6-8,12-14H,5H2,1-4H3 1044.0;1592.0;1256.0;1156.0;1156.0;1044.0;1156.0;920.0 2 69.0697:[C]([C])([C])[C][C];85.0631:[C]([C][C]([C])[C])[O];111.0798:[C]([C][C]([C])[O])[C]([C])[C];119.0837:[C]1[C][C]([C])[C]([C])C1([C])[C];123.0798:[C]1[C]C([C])([C])[C]([C])[C]1[O];123.1157:[C]1[C][C]([C])[C]([C])C1([C])[C];139.0756:[C]1[C]C([C])([C]([C])[C]([C]1)[O])[O];167.143:[C]12[C]C([C])(C([C])([C][C]1)C2([C])[C])[O] 200.1412445 CNP0111454 C11H20O3 69.0697:[C5H9]+;85.0631:[C5H9O]+;111.0798:[C7H13O-2H]+;119.0837:[C9H13-2H]+;123.0798:[C8H12O-H]+;123.1157:[C9H13+H]+H+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA GRLGJKOBRSOQMC 275.39153681333244 69.0697_506.2;85.0631_639.4;111.0798_326.3;119.0837_486.2;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0111454 0.6049659203224195
0.6181489091295624 InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3 1291.0;796.0;796.0;1303.0;696.0;1291.0;1291.0;1586.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C]C([C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C]C([C][C]O[C][C])=O;167.143:[C]([C])[C][C][C][C][C][C][C]O[C][C] 200.1412445 CNP0381417 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA SIDKXKCKKVBGMY 273.49711357126245 69.0697_506.2;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0381417 0.7371729371297867
0.6172544407196869 InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3 1268.0;808.0;808.0;1280.0;796.0;1256.0;1268.0;1563.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C]O[C];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]([C])[C];111.0798:[C]1[C][C]([C])[C][C]([C])O1;123.1157:[C]([C])[C][C][C][C]([C])[C][C];139.0756:[C]([C])[C][C][C]([C])OC([C])=O;167.143:[C]([C])[C][C][C]C([C])([C][C])O[C][C] 200.1412445 CNP0124975 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA GURYYNWDVKXZAT 273.1013601780774 69.0697_506.2;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0124975 0.676279368505696
0.5967110106786354 InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3 1291.0;796.0;1291.0;1091.0;696.0;808.0;1291.0;1586.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;139.0756:[C]([C])[C][C]C([C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C]O[C][C] 200.1412445 CNP0017938 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H20O-H]+ UHFFFAOYSA RHHOUINGCOVIBN 264.0120149796972 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0017938 0.7169046540814
0.572522319021812 InChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1 1506.0;796.0;1406.0;1713.0;1306.0;1506.0;796.0;696.0;2034.0;1977.0;1060.0 2 69.0697:C(=[C])([C])[C][C];78.0425:[c]1[c][c][c][c][c]1;79.0545:C(=[C])([C])[C]([C])[C];81.0697:C(=[C])([C])[C]([C])[C];83.0845:C(=[C])([C])[C]([C])[C];91.0547:[c]1[c][c][c]c([c]1)[C];94.0766:[c]([c])[c][c][C][C][C];105.0684:[c]1[c][c]c([C])c([c]1)[C];119.0837:[c]([c])[c]c([c][c])[C][C][C];123.1157:C1(=[C])[C][N+]([C])([C])[C][C]1[C];133.1019:[c]([c])c1[C][C]([C])C(=[C][c]1)[C] 200.14337599609 CNP0363254 C14H18N+ 69.0697:[C5H6+2H]+H+;78.0425:[C6H4+H]+H+;79.0545:[C6H8-H]+;81.0697:[C6H8]+H+;83.0845:[C6H8+2H]+H+;91.0547:[C7H6]+H+;94.0766:[C7H8+H]+H+;105.0684:[C8H7+H]+H+;119.0837:[C9H9+H]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H10+2H]+H+ UHFFFAOYSA TVBLXJWXSYHCKO 253.3098407114905 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;105.0684_279.7;119.0837_486.2;123.1157_486.2;133.1019_326.3 11 32 806 806_CNP0363254 0.5336497814481419
0.5685918120287029 InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3 1156.0;796.0;1056.0;1244.0;1044.0;1044.0;708.0;1080.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C][C][C]=O;139.0756:[C]([C])[C][C]1[C][C]([C])OC1=O;167.143:[C]([C])[C][C][C][C][C]([C][C][C])[C]=O 200.1412445 CNP0206573 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA WJMRPSHNKKDPJZ 251.57080614941268 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0206573 0.6946640911389648
0.5591277734188469 InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3 896.0;908.0;808.0;708.0;808.0;708.0;696.0;920.0 2 69.0697:[C]([C])=[C][C]=[C];78.0425:[C]([C])=[C][C]=[C][C];79.0545:[C]([C])=[C][C]=[C][C];81.0697:[C]([C])=[C][C]=[C][C];85.0631:[C]([C])[C][C][C][O];111.0798:[C]([C])=[C][C]=C([C])[C][O];139.0756:[C]([C])=[C][C]=[C][C]([C]([C])[O])[O];167.143:[C]([C])=[C][C]=C([C])[C]([C][C][C][C])[O] 200.1412445 CNP0395352 C11H20O3 69.0697:[C5H6+2H]+H+;78.0425:[C6H7-H]+;79.0545:[C6H7]+;81.0697:[C6H7+H]+H+;85.0631:[C5H9O]+;111.0798:[C7H8O+2H]+H+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA LHCXNDUUQILQIH 247.3834862265038 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;85.0631_639.4;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0395352 0.6388294519341112
0.5569990318357086 InChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3 1539.0;1044.0;1439.0;1539.0;1439.0;696.0;796.0;920.0 2 69.0697:[C][C][C]([C])[C];81.0697:[C]([C])[C][C]([C])[C];83.0845:[C]([C])[C][C]([C])[C];85.0631:[C]([C][C]([C])[C])=O;109.1012:[C]([C])[C][C][C][C]([C])[C];111.0798:[C][C]C([C][C]([C])[C])=O;139.0756:[C]1[C]C([C]C([C])([C])[C]1[O])=O;167.143:[C][C][C]1[C]([C])[C]C([C]C1([C])[C])=O 200.1412445 CNP0224295 C11H20O3 69.0697:[C5H8]+H+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H8O]+H+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA RMJIDUQSRDEZRN 246.44163440095053 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0224295 0.6198468664682596
0.5502537461569649 InChI=1S/C11H20O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h10H,2-9H2,1H3 1291.0;808.0;796.0;1291.0;796.0;348.0;1291.0;1586.0 2 69.0697:[C][C][C][C][C];81.0697:[C]([C][C])[C][C][C];83.0845:[C]([C][C][C][C])[C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C][C][C])[C][C][C];109.1012:[C]([C][C][C][C])[C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];167.143:[C]([C])O[C][C][C][C][C][C][C][C][C] 200.1412445 CNP0276438 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;167.143:[C11H20O-H]+ UHFFFAOYSA RVICDIQCDUVBFK 243.45721408393055 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;167.143_366.3 8 32 806 806_CNP0276438 0.7090827691975484
0.4900573149948424 InChI=1S/C11H20O3/c1-9-3-2-6-11(13-9)7-4-10(14-11)5-8-12/h9-10,12H,2-8H2,1H3 808.0;808.0;1168.0;808.0;796.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C]([C])[C]1[C][C][C]([C][C])O1;139.0756:[C]1[C][C]C2([C][C][C]O2)O[C]1;167.143:[C]([C][C][C]1[C][C][C]([C][C])O1)[C][C] 200.1412445 CNP0324344 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA KKJHWEMHHKNDAU 216.82358272589 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0324344 0.5620683767288871
0.4721328143377268 InChI=1S/C11H20O3/c1-9-4-2-6-11(13-9)7-3-5-10(8-12)14-11/h9-10,12H,2-8H2,1H3 808.0;808.0;1156.0;808.0;1144.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C][C][C][C]1[C][C][C][C]O1;139.0756:[C]1[C][C][C](O[C]([C])[C])O[C]1;167.143:[C]([C][C][C]1[C][C][C][C]([C])O1)[C][C] 200.1412445 CNP0314619 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA XJYMRZITOLWEFW 208.8929706686263 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0314619 0.551786242652866
0.4713270951138634 InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3 808.0;808.0;1168.0;808.0;1156.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C]([C])[C]1[C][C][C][C]([C])O1;139.0756:[C]1[C][C][C]([C])O[C]1O[C][C];167.143:[C]([C][C][C]1[C][C][C][C]([C])O1)[C][C] 200.1412445 CNP0113531 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA FHLZKMYUVAGRFB 208.5364839405565 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0113531 0.5501688920855662
1.0 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 708.0;896.0;808.0;896.0;708.0;448.0;696.0;348.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C]([C])[C][C]([C]=[C])[O];111.0433:[C]([C])[C][C]=[C]C(=O)[O];111.0793:[C][C][C][C][C]([C]=[C])[O];115.0379:[C](=[C][C]([C])[O])C(=O)[O];127.075:[C]([C])[C][C][C]=[C]C(=O)[O];127.1123:[C]([C][C][C][C]([C]=[C])[O])[C];155.1027:[C]([C][C][C][C]([C]=[C])[O])[C][C][O] 202.120509056 CNP0251669 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;111.0433:[C6H7O2]+;111.0793:[C7H11O]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA OAKQXDBQNMCTKD 200.3757711495641 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 8 33 938 938_CNP0251669 0.7327138346568752
0.967415836570346 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1784.0;937.0;1001.0;348.0;1256.0;1256.0;1001.0;1256.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];95.0484:C(#[C])C([C])([C][C])[O];102.0905:[C]1[C][C]([C][C][N+]1)[O];111.0793:C(#[C])C([C])([C][C][N+])[O];115.0545:[c]1[c][c][c]c([c]1)C#C[C];117.0686:C(#C[c])[C]1[C][C][N+][C][C]1;129.0696:[c]1[c][c][c]c([c]1)C#C[C][C];143.086:[c]1[c][c][c]c([c]1)C#C[C]([C])[C] 202.12264055209 CNP0402623 C13H16NO+ 91.0543:[C7H5+H]+H+;95.0484:[C6H7O]+;102.0905:[C5H11NO]+H+;111.0793:[C6H9NO]+;115.0545:[C9H4+2H]+H+;117.0686:[C8H9N-2H]+;129.0696:[C10H6+2H]+H+;143.086:[C11H8+2H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 193.84669427508376 91.0543_386.7;95.0484_196.6;102.0905_251.4;111.0793_254.6;115.0545_154.7;117.0686_709.0;129.0696_183.7;143.086_154.7 8 33 938 938_CNP0402623 0.6567654179963448
0.9488191671119974 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 908.0;696.0;808.0;796.0;896.0;448.0;808.0 2 109.1008:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])C(=O)[O];115.0379:[C]([C])([C][C]=O)C(=O)[O];125.0129:[C]([C])[C]([C][C]=O)C(=O)[O];127.075:[C]([C])[C][C][C]([C])C(=O)[O];127.1123:[C]([C])[C][C][C][C][C][C]=O;155.1027:[C]([C])[C][C][C][C][C]([C])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 109.1008:[C8H14-H]+;111.0433:[C6H9O2-2H]+;115.0379:[C5H5O3+H]+H+;125.0129:[C6H7O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA ZJVMHPVIAUKERS 190.1203722915536 109.1008_254.6;111.0433_138.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0253867 0.8534222059992582
0.8927408785474702 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;908.0;796.0;808.0;796.0;448.0;708.0 2 83.085:[C]([C])[C][C]([C])[C];95.0484:[C]([C])[C]([C])[C][C]=O;109.1008:[C]([C][C][C])[C][C]([C])[C];111.0793:[C]([C])[C][C]([C])[C][C]=O;127.075:[C]([C][C])[C][C][C]C(=O)[O];127.1123:[C]([C][C])[C][C]([C])[C][C]=O;155.1027:[C]([C][C][C])[C][C]([C])[C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;109.1008:[C8H14-H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA PLOUQIGEQKCKHG 178.88364197568868 83.085_257.8;95.0484_196.6;109.1008_254.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0139369 0.8545076003858092
0.8475838024194825 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 1420.0;1256.0;1044.0;1256.0;1256.0;908.0;1044.0;796.0 2 83.085:[C]([C])([C])[C][C][C];95.0484:[C]([C])([C])[C]([C])[C][O];111.0793:[C]([C])([C])[C][C]([C]=[C])[O];115.0379:C(=[C])([C][O])[C]([C][O])[O];125.0129:C(=[C][C][O])([C])[C]([C][O])[O];127.075:[C]([C])[C][C]([C]=[C][C][O])[O];127.1123:[C]([C])([C])[C][C]([C]=[C][C])[O];155.1027:[C]([C])([C])[C]1[C][C]=[C][C]([C]1[O])[O] 202.120509056 CNP0147258 C10H18O4 83.085:[C6H9+H]+H+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;125.0129:[C6H7O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 169.83525802368356 83.085_257.8;95.0484_196.6;111.0793_254.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 8 33 938 938_CNP0147258 0.6597981475327923
0.834345536576986 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 796.0;908.0;908.0;796.0;1091.0;708.0;1103.0 2 83.085:[C][C][C][C]([C])[C];95.0484:[C]([C])([C])[C]([C])[C]=O;111.0793:[C][C][C]([C]([C])[C])[C]=O;125.0129:[C]([C][C]C(=O)O[C])[C]=O;127.075:[C][C][C]([C][C])C(=O)O[C];127.1123:[C][C][C]([C]([C])[C])[C]O[C];155.1027:[C]([C][C]([C]([C])[C])C(=O)O[C])[C] 202.120509056 CNP0200197 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;125.0129:[C6H7O3-2H]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 167.1826302968104 83.085_257.8;95.0484_196.6;111.0793_254.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0200197 0.7671956383326307
0.8277399158151307 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 708.0;808.0;720.0;1291.0;1091.0;808.0;348.0 2 83.085:[C]([C][C][C][C])[C];111.0433:[C]([C])[C]C(=O)O[C][C];111.0793:[C]([C][C][C])[C][C][C]=O;115.0379:[C]([C])C(=O)OC([C])=O;127.075:[C]([C][C][C])[C][C]C(=O)[O];127.1123:[C]([C][C][C][C])[C][C][C]=O;155.1027:[C]([C][C][C])[C][C]C(=O)O[C][C] 202.120509056 CNP0220022 C10H18O4 83.085:[C6H11]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H12O2-H]+;127.1123:[C8H14O]+H+;155.1027:[C9H15O2]+ UHFFFAOYSA QNCYQSIQAGTLJX 165.85902394273208 83.085_257.8;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0220022 0.9507540211305305
0.8072246808715049 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 708.0;908.0;1256.0;1068.0;1156.0;1068.0;808.0 2 83.085:[C]([C])[C][C][C][C];111.0793:[C]([C])[C][C][C][C][C][O];115.0379:[C]1([C]C(=O)O[C]1[C])[O];125.0129:[C]([C])[C]1[C]([C]C(=O)O1)[O];127.075:[C]([C])[C][C][C]([C][C][O])[O];127.1123:[C]([C])[C][C][C][C][C][C][O];155.1027:[C]([C])[C][C][C][C][C]OC([C])=O 202.120509056 CNP0232136 C10H18O4 83.085:[C6H10]+H+;111.0793:[C7H11O]+;115.0379:[C5H5O3+H]+H+;125.0129:[C6H7O3-2H]+;127.075:[C7H13O2-2H]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA RNEPLBQKCJIWGX 161.74826792058855 83.085_257.8;111.0793_254.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0232136 1.0
0.8027556813591731 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;696.0;796.0;1168.0;448.0;708.0;808.0 2 83.085:[C]([C])[C][C][C][C];95.0484:[C]1[C][C]([C][C])O[C]1;111.0433:[C][C][C]([C]([C])[C]=O)[O];111.0793:[C]([C])[C][C]1[C][C][C]O1;115.0379:[C]([C])([C]([C])[O])C(=O)[O];127.075:[C]1[C][C]([C][C])O[C]1[C][O];155.1027:[C]([C])[C]([C]1[C][C][C]([C][C])O1)[O] 202.120509056 CNP0326888 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H11O2]+;155.1027:[C9H16O2-H]+ UHFFFAOYSA WWQVFBOISMXNEW 160.85278869703805 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0326888 0.9389824104336514
0.7907745768589982 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;896.0;808.0;1168.0;448.0;696.0;808.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]1[C][C]O[C]1[C][C];111.0433:[C]([C])[C]([C]([C])[C]=O)[O];111.0793:[C]1[C][C]([C])O[C]1[C][C];115.0379:[C]([C])([C]([C])[O])C(=O)[O];127.075:[C]1[C][C]O[C]1[C]([C])[C]=O;155.1027:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C] 202.120509056 CNP0353648 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H9O-2H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H10O]+H+;115.0379:[C5H8O3-H]+;127.075:[C7H9O2+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA IVOODSRSVJPWLY 158.452065643592 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0353648 0.9519038308798266
0.7822320844514239 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 796.0;896.0;808.0;708.0;448.0;696.0 2 95.0484:[C]([C]=[C][C]([C])[O])[C];111.0433:[C]([C]=[C][C])[C]C(=O)[O];111.0793:[C]([C]=[C][C]([C][C])[O])[C];127.075:[C][C]=[C][C]([C][C][C][O])[O];127.1123:[C][C]=[C][C]([C][C][C][C])[O];155.1027:[C]([C]=[C][C]([C][C][C]([C])[O])[O])[C] 202.120509056 CNP0071825 C10H18O4 95.0484:[C6H9O-2H]+;111.0433:[C6H6O2]+H+;111.0793:[C7H10O]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA GWMRDCNMZJBGOG 156.740357139885 95.0484_196.6;111.0433_138.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0071825 0.6329375449506577
0.7655929268394833 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;908.0;808.0;808.0;448.0;708.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C][C][C][C][C][C]=O;111.0793:[C]([C][C][C][C][C]=O)[C];127.075:[C]([C][C][C][C]C(=O)[O])[C];127.1123:[C]([C][C][C][C])[C][C][C]=O;155.1027:[C]([C][C][C][C]C(=O)O[C])[C][C] 202.120509056 CNP0202412 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA VVWPSAPZUZXYCM 153.40627310211326 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0202412 0.8636393699523296
0.7345427102349088 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 696.0;808.0;908.0;708.0;908.0;808.0 2 111.0433:[C][C][C][C]C(=O)O[C];111.0793:[C]([C])=C([C][O])[C][C][C];115.0379:[C]([C][C][C]C(=O)[O])[O];127.075:[C]([C])=[C][C][C]C(=O)O[C];127.1123:[C]([C])=C([C][O])[C]([C][C])[C];155.1027:[C]([C])=C([C])[C]([C])[C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 111.0433:[C6H9O2-2H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H10O2]+H+;127.1123:[C8H13O+H]+H+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 147.18456200561064 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0350766 0.6291725003050723
0.6799678957285847 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1068.0;808.0;1168.0;1156.0;1068.0;1156.0;796.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]([C])[C][C]([C])[C]=O;111.0433:[C]([C])[C][C]([C])O[C]=O;111.0793:[C]([C][C][C][C][C])[C][O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]OC([C]([C])[C]1)=O;155.1027:[C][C][C]([C][C][C])OC([C][C])=O 202.120509056 CNP0148281 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H9O2+H]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 136.24909146356154 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0148281 0.9616015169606547
0.6696254568009724 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;908.0;796.0;1091.0;708.0;1103.0 2 83.085:[C]([C][C])[C]([C])[C];95.0484:[C]([C])[C]([C])[C][C]=O;111.0793:[C]([C][C])[C]([C])[C][C]=O;127.075:[C]([C][C])[C][C]C(=O)O[C];127.1123:[C]([C][C])[C]([C])[C][C]O[C];155.1027:[C]([C][C][C])[C]([C])[C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA HJRDWNWLAOQATD 134.17671728787397 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0190063 0.7989564591147629
0.6687956972241266 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;908.0;808.0;1091.0;708.0;1103.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C]([C][C])[C][C][C]=O;111.0793:[C]([C][C][C])[C][C][C]=O;127.075:[C]([C][C][C])[C][C]C(=O)[O];127.1123:[C]([C][C][C])[C][C][C]O[C];155.1027:[C]([C][C][C][C])[C][C]C(=O)O[C] 202.120509056 CNP0371182 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA LNLCRJXCNQABMV 134.01045357279477 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0371182 0.8243569296217647
0.666068544283868 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1068.0;1056.0;1168.0;1156.0;1068.0;1156.0;796.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]([C])[C][C]([C])[C]=O;111.0433:[C]([C])([C][C][C])O[C]=O;111.0793:[C]([C][C][C][C][C])[C][O];115.0379:[C]([C])([C][C][O])O[C]=O;127.075:[C]([C])OC([C]([C])[C][C])=O;155.1027:[C]([C])[C][C]([C])C(=O)O[C]([C])[C] 202.120509056 CNP0435046 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H10O2]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 133.46399819934763 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0435046 0.9728807774429779
0.6630670155026295 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1068.0;708.0;1168.0;1168.0;1044.0 2 111.0433:[C]1[C][C]([C][C])OC1=O;111.0793:[C]([C][C][C])[C]([C][C])[O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]([C][C][C])OC1=O;127.1123:[C]([C][C][C])[C]([C][C][C])[O];155.1027:[C]([C][C][C])[C]([C][C]([C][C])[O])[O] 202.120509056 CNP0347417 C10H18O4 111.0433:[C6H7O2]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA STXXJRAORSDCEP 132.86256455517935 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0347417 0.9601536319656147
0.6595548157244759 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 796.0;1068.0;1056.0;1156.0;1156.0;808.0 2 111.0433:[C]([C][C]([C])O[C]=O)[C];111.0793:[C]([C][C])[C][C]([C][C])[O];115.0379:[C]([C][C]C(=O)[O])[C][O];127.075:[C]([C])C(=O)O[C]([C])[C][C];127.1123:[C]([C])[C][C]([C][C][C][C])[O];155.1027:[C][C][C]C(=O)O[C]([C])[C][C][C] 202.120509056 CNP0341522 C10H18O4 111.0433:[C6H7O2]+;111.0793:[C7H12O-H]+;115.0379:[C5H8O3-H]+;127.075:[C7H12O2-H]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA WXDGXGHKXMKNCM 132.1588048162005 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0341522 0.8977589772107002
0.6489935252547029 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 796.0;1156.0;1256.0;1244.0;808.0;1056.0 2 95.0484:[C]1([C])[C][C][C]O[C]1;111.0433:[C]1([C])[C][C]([O])O[C][C]1;111.0793:[C]1([C])[C]([C])[C][C]O[C]1;127.075:[C]1([C])[C]([C])[C][C]O[C]1[O];127.1123:[C]([C])[C]1[C][C]C([C])([C]1)[O];155.1027:[C]([C])[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0210946 C10H18O4 95.0484:[C6H8O-H]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H10O]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 130.04257809398518 95.0484_196.6;111.0433_138.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0210946 0.6973997395003975
0.6343668401910678 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1268.0;1068.0;1168.0;1168.0;1044.0 2 95.0484:[C]([C][C][C]=O)[C][C];111.0793:[C]([C])[C][C]([C][C][C])[O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]C(=O)O[C]1[C][C];127.1123:[C]([C])[C][C][C]([C][C][C])[O];155.1027:[C]([C][C])[C]([C][C]([C][C][C])[O])[O] 202.120509056 CNP0071827 C10H18O4 95.0484:[C6H9O-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA MRFXFWDDKXBNOQ 127.1117447949975 95.0484_196.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0071827 0.8814147583519043
0.6322173811786695 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 708.0;1056.0;896.0;908.0;1056.0;1244.0 2 95.0484:C(=[C])([C])[C][C][C][O];111.0433:[C]1[C][C](C([C])([C]1)[O])[O];111.0793:C(=[C])([C])[C]([C])[C][C][O];115.0379:[C]([C][O])[C]([C]([C])[O])[O];127.075:[C]1[C][C](C([C])([C]1[C])[O])[O];155.1027:[C](=[C])[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0226683 C10H18O4 95.0484:[C6H7O]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H10O]+H+;115.0379:[C5H9O3-2H]+;127.075:[C7H11O2]+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 126.68104528783384 95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 6 33 938 938_CNP0226683 0.5766574117845996
0.6131190277335614 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 1428.0;796.0;1156.0;908.0;1168.0;808.0 2 83.085:[C]([C][C][C])[C][C];111.0433:[C]([C])[C]1[C]([C][C]O1)[O];111.0793:[C]1[C][C][C]([C])O[C]1[C];115.0379:[C]1([C][O])[C]O[C][C]1[O];127.075:[C]1[C][C][C](O[C])O[C]1[C];155.1027:[C]1[C][C]C2([C][C][C]O2)O[C]1[C] 202.120509056 CNP0284789 C10H18O4 83.085:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.0793:[C7H9O+H]+H+;115.0379:[C5H8O3-H]+;127.075:[C7H12O2-H]+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA HHDGDTYWRGJPKE 122.85419798858334 83.085_257.8;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 6 33 938 938_CNP0284789 0.6925413067709812
0.6100796708658358 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 696.0;1144.0;896.0;448.0;1044.0 2 83.085:[C]1[C][C][C][C][C]1;115.0379:[C]([C])([C])[C](C(=O)[O])[O];127.075:[C]([C])[C]([C][C])[C]([C][O])[O];127.1123:[C]1[C][C]([C])[C][C][C]1[C][O];155.1027:[C]1[C][C]([C])[C][C][C]1[C]([C][O])[O] 202.120509056 CNP0118615 C10H18O4 83.085:[C6H10]+H+;115.0379:[C5H6O3]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA GNVDNGIFOJAXNN 122.2451845124141 83.085_257.8;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 5 33 938 938_CNP0118615 0.7031598324235366
0.5379049447361224 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 908.0;708.0;972.0;448.0 2 95.0484:[C][C]C([C])=[C][C]=O;127.075:[C]([C]C([C])=[C]C(=O)[O])[C];127.1123:[C]([C][C][C])[C]C([C])([C])[O];155.1027:[C]([C]C([C])=[C])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 95.0484:[C6H7O]+;127.075:[C7H8O2+2H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA MUEMUGYSVXBBRL 107.78311810666418 95.0484_196.6;127.075_141.8;127.1123_177.2;155.1027_132.1 4 33 938 938_CNP0259603 0.5363439024844062
0.5296529532709322 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1056.0;1428.0;820.0;1168.0;808.0 2 111.0433:[C]1[C]O[C]2[C][C]O[C]12;115.0379:[C]1([C]O[C]([C])[C]1[O])[O];127.075:[C]([C])[C]O[C]1[C][C][C]O1;127.1123:[C]([C])[C][C]O[C][C][C][C];155.1027:[C]([C])[C][C]O[C]1[C][C][C]([C])O1 202.120509056 CNP0199486 C10H18O4 111.0433:[C6H8O2-H]+;115.0379:[C5H8O3-H]+;127.075:[C7H11O2]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA XQPKKOVRRXCFKK 106.12961895330707 111.0433_138.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 5 33 938 938_CNP0199486 0.6143405285152347
0.5104118609919986 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 908.0;1268.0;1168.0;1168.0;1044.0 2 95.0484:[C]([C])[C][C]([C])[C]=O;111.0793:[C]([C][C]([C][C][C])[O])[C];115.0379:[C]([C][C][O])[C]O[C]=O;127.075:[C]([C][C])[C]1[C]([C])C(=O)O1;155.1027:[C]([C][C]([C][C][C])[O])[C]([C][C])[O] 202.120509056 CNP0121525 C10H18O4 95.0484:[C6H9O-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H8O2+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA JJZVXCYJOAIQSX 102.27417025015583 95.0484_196.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 5 33 938 938_CNP0121525 0.8880178420259074
0.465625347993163 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 908.0;896.0;448.0 2 111.0433:[C]([C])([C])[C]OC([C])=O;125.0129:[C]([C])([C])[C]([C]=O)O[C]=O;155.1027:[C]([C])([C])[C]C(=O)O[C][C]([C])[C] 202.120509056 CNP0384862 C10H18O4 111.0433:[C6H9O2-2H]+;125.0129:[C6H7O3-2H]+;155.1027:[C9H16O2-H]+ UHFFFAOYSA SOJFCTIYHPWXGZ 93.30003817091418 111.0433_138.6;125.0129_290.0;155.1027_132.1 3 33 938 938_CNP0384862 0.6158713384024461
0.3992387987110017 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1056.0;1156.0;1103.0;1256.0 2 111.0433:[C]([C][C][C]O[C])[C]=O;115.0379:[C]([C][O])([C]O[C])O[C];127.075:[C]([C])([C][C][C]O[C])[C]=O;155.1027:[C]1([C][C][C]([C]([C]1)O[C])O[C])[C] 202.120509056 CNP0054426 C10H18O4 111.0433:[C6H8O2-H]+;115.0379:[C5H9O3-2H]+;127.075:[C7H10O2]+H+;155.1027:[C9H14O2]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 79.99778216454257 111.0433_138.6;115.0379_138.6;127.075_141.8;155.1027_132.1 4 33 938 938_CNP0054426 0.5686206743227209
0.281969935079917 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1056.0;1268.0;1616.0 2 115.0379:C([C])([C])(C([C])([O])[O])[O];127.075:[C]1[C][C]OC([C])([C]1[C])[O];127.1123:[C]1[C][C]([C])O[C]([C])[C]1[C] 202.120509056 CNP0365924 C10H18O4 115.0379:[C5H9O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H12O+2H]+H+ UHFFFAOYSA XXGORDDKAZGANR 56.4999431826309 115.0379_138.6;127.075_141.8;127.1123_177.2 3 33 938 938_CNP0365924 0.5102505875163356
0.1939064123031206 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 820.0;1291.0 2 111.0433:[C]([C][C][C]=O)[C][C]=O;111.0793:[C]([C])O[C][C][C][C][C] 202.120509056 CNP0031190 C10H18O4 111.0433:[C6H8O2-H]+;111.0793:[C7H13O-2H]+ UHFFFAOYSA VIZORQUEIQEFRT 38.85414689608312 111.0433_138.6;111.0793_254.6 2 33 938 938_CNP0031190 0.5898384833951994
0.1750828724653715 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1303.0;708.0 2 111.0433:[C]([C])[C][C]OC([C])=O;115.0379:[C]([C])[C]OC([C]=O)=O 202.120509056 CNP0267112 C10H18O4 111.0433:[C6H9O2-2H]+;115.0379:[C5H6O3]+H+ UHFFFAOYSA JKRZOJADNVOXPM 35.08236558532961 111.0433_138.6;115.0379_138.6 2 33 938 938_CNP0267112 0.4513103234096591
0.0965916294246123 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 808.0 2 115.0379:[C]([C])C(=O)O[C]([C])[O] 202.120509056 CNP0425806 C10H18O4 115.0379:[C5H8O3-H]+ UHFFFAOYSA QWCZLICLKFKDBO 19.35462223254962 115.0379_138.6 1 33 938 938_CNP0425806 0.37198451023470946
0.0863722578429609 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 753.0 2 95.0484:c1(c=[N])[c]n[c]n1 202.121846448 CNP0211164 C11H14N4 95.0484:[C4H3N3+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 17.30690777121229 95.0484_196.6 1 33 938 938_CNP0211164 0.2965314590170919
1.0 InChI=1S/C13H8O3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c]c([c][c]1)o;107.0012:[c]1[c][c]c([c]c1[O])o;110.9972:c([c])(c([c]o)c=O)[O];116.9859:[c]1[c][c]c(c([c]1)c=O)o;120.9807:c([c])(c(c([c])o)c=O)[O];134.9961:[c]1[c][c]c(c(c1[O])c=O)o;146.9983:[c]1[c][c]c(c(c1[O])c=O)o[c];153.007:[c]1[c][c]c2c([c]1)c(c([c])[c]o2)=O;163.0393:[c]1[c][c]c(c(c1[O])c=O)o[c][c];171.0164:[c]([c])c1c([c])c(c(c([c])[O])[c]o1)=O 212.047344116 CNP0218112 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA BNLRKUSVMCIOGU 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0218112 1.0
1.0 InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c]c([c]1)o;107.0012:[c]1[c][c]c(c([c]1)o)[O];110.9972:c([c])(c=O)c([c][O])o;116.9859:[c]1[c][c][c]c(c1c=O)o;120.9807:c([c])(c=O)c(c([c])[O])o;134.9961:[c]1[c][c]c(c(c1c=O)o)[O];146.9983:[c]1[c][c]c(c(c1c=O)o[c])[O];153.007:[c]1[c][c][c]c2c1c(c([c])[c]o2)=O;163.0393:[c]1[c][c]c(c(c1c=O)o[c][c])[O];171.0164:[c]([c])c1c([c])c(c([c])c([c][O])o1)=O 212.047344116 CNP0223371 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA KBQFPPUAIJHDCO 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0223371 0.9990350043548646
1.0 InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c][c]c1o;107.0012:[c]1[c]c([c][c]c1o)[O];110.9972:[c]([c]c([c]o)c=O)[O];116.9859:[c]1[c][c][c]c(c1o)c=O;120.9807:[c]([c]c(c([c])o)c=O)[O];134.9961:[c]1[c]c([c]c(c1o)c=O)[O];146.9983:[c]1[c]c([c]c(c1o[c])c=O)[O];153.007:[c]1[c][c][c]c2c1o[c]c([c])c2=O;163.0393:[c]1[c]c([c]c(c1o[c][c])c=O)[O];171.0164:[c]([c])c1c([c])c(c([c][c][O])[c]o1)=O 212.047344116 CNP0260625 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA WSACHQJPCNOREV 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0260625 0.9995382541933073
1.0 InChI=1S/C13H8O3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c]c([c]1)o;107.0012:[c]1[c]c([c]c([c]1)o)[O];110.9972:[c]([c]c([c]c=O)o)[O];116.9859:[c]1[c][c][c]c(c1c=O)o;120.9807:[c]([c]c(c([c])c=O)o)[O];134.9961:[c]1[c]c([c]c(c1c=O)o)[O];146.9983:[c]1[c]c([c]c(c1c=O)o[c])[O];153.007:[c]1[c][c][c]c2c1c(c([c])[c]o2)=O;163.0393:[c]1[c]c([c]c(c1c=O)o[c][c])[O];171.0164:[c]([c])c1c([c])c([c]c([c][c][O])o1)=O 212.047344116 CNP0309441 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA XCJHDJAODLKGLG 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0309441 1.0
0.9563210322246872 InChI=1S/C13H8O3/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13(15)16/h1,4-7H,9H2,(H,15,16) 1572.0;2167.0;2167.0;1772.0;2261.0;448.0;1224.0;1672.0;1784.0;1772.0;1572.0;2261.0;348.0 2 70.9811:C(#[C])C#C[C][c];71.049:[c]([c])[C][C][O];74.9761:C(#[C])C([c][c])=O;79.0223:C(#[C])C#C[C]=O;88.9916:C(#[C])C#CC([c])=O;107.0012:[c]([c])[c][c][C]C(=O)[O];110.9972:[c]([C]C(=O)[O])[c][C]=O;120.9807:[c]([C]C(=O)[O])[c]C([C])=O;134.9961:C(#[C])C([c][c][C]C(=O)[O])=O;146.9983:C(#[C])C([c]c([c])[C]C(=O)[O])=O;153.007:C(#[C])C#CC([c]c([c])[C][C]=O)=O;163.0393:[c]1[c][c]c([C]C(=O)[O])c([c]1)[C]=O;171.0164:C([C])#CC(c([c][c])[c][C]C(=O)[O])=O 212.047344116 CNP0140617 C13H8O3 70.9811:[C6H-2H]+;71.049:[C4H4O+2H]+H+;74.9761:[C5HO-2H]+;79.0223:[C5HO+H]+H+;88.9916:[C6HO]+;107.0012:[C6H5O2-2H]+;110.9972:[C5H3O3]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H3O3]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H7O3]+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA GZZLMNZSYOTUPH 103.64912211122927 70.9811_21.1;71.049_20.0;74.9761_16.4;79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 13 86 1967 1967_CNP0140617 0.9887530740070156
0.9192205435325748 InChI=1S/C13H8O3/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-6H,7H2 796.0;796.0;2032.0;796.0;1920.0;2132.0;2120.0;2132.0;1856.0;2132.0;1932.0 2 79.0223:[C]1=[C][C]=[C][C]O1;88.9916:[c]([c])c([c][c])[C]=O;107.0012:[C]1=[C]C(=[C][C]O1)[C]=O;116.9859:c1([c])[c]C([C]=[C]C1=O)=O;120.9807:C([C]O[C])(=[C][C]=O)[C]=O;134.9961:[C]1=[C]C(=C([C]O1)[C]=O)[C]=O;146.9983:c1([c])[c]C(C([C][O])=[C]C1=O)=O;156.9997:[C](=[C]C1=[C]C([c]c([c])C1=O)=O)[O];163.0393:[c]([c])c1[c]C([C]=C([C][O])C1=O)=O;171.0164:[c]([c])c1[c]C(C([C]=[C][O])=[C]C1=O)=O;183.0137:[c]([c])c1c([c])C(C([C]=[C][O])=[C]C1=O)=O 212.047344116 CNP0181233 C13H8O3 79.0223:[C5H4O-H]+;88.9916:[C6H3O-2H]+;107.0012:[C6H4O2-H]+;116.9859:[C7HO2]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H3O3]+;156.9997:[C9H3O3-2H]+;163.0393:[C9H4O3+2H]+H+;171.0164:[C10H4O3-H]+;183.0137:[C11H5O3-2H]+ UHFFFAOYSA ODADCRFMCATOSN 99.62805287479364 79.0223_22.8;88.9916_23.5;107.0012_27.5;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;156.9997_29.3;163.0393_17.5;171.0164_17.1;183.0137_16.4 11 86 1967 1967_CNP0181233 0.9832950048821553
0.7516989091669425 InChI=1S/C13H8O3/c14-10-8-13(12-6-3-7-15-12)16-11-5-2-1-4-9(10)11/h1-8H 808.0;808.0;2384.0;972.0;1772.0;2132.0;2132.0;2284.0;2284.0 2 79.0223:[c]1[c][c]oc1-[c];88.9916:[c]([c])[c]c([c])c=O;107.0012:[c]1[c][c]oc1-c([c])o;116.9859:[c]([c])c1[c]c([c][c]o1)=O;120.9807:c([c]c(-c([c])o[c])o)=O;134.9961:[c]1[c][c]oc1-c([c]c=O)o;146.9983:[c]([c])oc([c])-c([c]c=O)o[c];163.0393:[c]1[c][c]oc1-c([c]c=O)o[c][c];171.0164:[c]([c])c([c]c=O)o[c]-c1[c][c][c]o1 212.047344116 CNP0367049 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H3O-2H]+;107.0012:[C6H4O2-H]+;116.9859:[C7H3O2-2H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA BAYZQQMFPJBSGC 81.47152410302385 79.0223_22.8;88.9916_23.5;107.0012_27.5;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;163.0393_17.5;171.0164_17.1 9 86 1967 1967_CNP0367049 0.9600692554697748
1.0 InChI=1S/C5H7BrN4O/c1-2-3(6)4(11)10(8)5(7)9-2/h8H2,1H3,(H2,7,9) 1453.0;1158.0;1129.0;376.0;986.0;511.0;1366.0;917.0;753.0;1001.0;653.0;610.0;753.0;653.0;710.0;1553.0;653.0;916.0;873.0;1353.0;916.0;610.0 2 79.0211:c([C])([c])nc=[N];80.9312:;81.0174:c([C])([c]c=O)[n];87.0445:[N]=cn(c=O)[N];118.9475:[c]([C])[c]Br;128.9331:[c]([C])c([c])Br;143.9511:c([C])([c]Br)n[c];144.9472:[c]([c]nc=[N])Br;146.944:[c]([C])c(c=O)Br;158.9625:c([C])([c]Br)nc=[N];160.9602:c([C])([c]Br)nc=[N];162.9566:c([C])(c(c=O)Br)[n];162.9903:[c]([C])c([c]n[N])Br;171.9575:c([C])([c]Br)nc(=[N])[n];172.9421:c([C])(c(c([n])=O)Br)[n];172.9789:c([C])(c([c])Br)nc=[N];174.9775:c([C])([c]Br)nc(=[N])[n];176.973:[c]([C])c(c(n[N])=O)Br;178.9703:c([c][n])(c(n[N])=O)Br;186.9394:c1([c]nc(=[N])nc1=O)Br;190.9526:c([c]Br)(n(c(=[N])[n])[N])=O;190.9872:c([C])([c]Br)nc(=[N])n[N] 217.980322944 CNP0040197 C5H7BrN4O 79.0211:[C4H5N2-2H]+;80.9312:[Br+H]+H+;81.0174:[C4H4NO-H]+;87.0445:[C2H3N3O+H]+H+;118.9475:[C3H3Br]+H+;128.9331:[C4H3Br-H]+;143.9511:[C4H4BrN-H]+;144.9472:[C3H2BrN2]+;146.944:[C4H3BrO]+H+;158.9625:[C4H5BrN2-H]+;160.9602:[C4H5BrN2]+H+;162.9566:[C4H4BrNO+H]+H+;162.9903:[C4H5BrN2+2H]+H+;171.9575:[C4H4BrN3-H]+;172.9421:[C4H3BrN2O-H]+;172.9789:[C5H5BrN2]+H+;174.9775:[C4H4BrN3+H]+H+;176.973:[C4H5BrN2O]+H+;178.9703:[C3H3BrN3O+2H]+H+;186.9394:[C4HBrN3O]+H+;190.9526:[C3H4BrN4O]+;190.9872:[C4H7BrN4]+H+ UHFFFAOYSA JPOGVWCIWYTWAR 653.2172854197065 79.0211_215.2;80.9312_64.6;81.0174_33.8;87.0445_36.9;118.9475_38.4;128.9331_161.4;143.9511_39.2;144.9472_599.4;146.944_115.3;158.9625_530.2;160.9602_353.5;162.9566_345.8;162.9903_59.2;171.9575_69.9;172.9421_99.9;172.9789_49.9;174.9775_50.7;176.973_499.5;178.9703_276.6;186.9394_68.4;190.9526_84.5;190.9872_31.5 22 81 2099 2099_CNP0040197 1.0
0.6618213278469749 InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8) 435.0;1143.0;1243.0;1043.0;364.0;1288.0;708.0;699.0;808.0;435.0;335.0;1452.0 2 95.9516:P([O])([O])(=O)[O];96.9626:P([O])([O])(=O)[O];98.9751:P([O])([O])(=O)[O];108.961:[O][C]P([O])(=O)[O];144.9472:P(=O)OP([O])([O])=O;154.9292:[P]([C])(=O)OP([O])([O])=O;158.9625:[P]([C])(=O)OP([O])([O])=O;162.9566:[P]([O])(=O)OP([O])([O])=O;172.9421:P([C])([O])(=O)OP([O])([O])=O;176.973:[O][C]P([O])OP([O])([O])=O;189.0064:[C]1([C])[C](O1)P([O])OP([O])[O];190.9526:[O][C]P([O])(=O)OP([O])([O])=O 217.974525856 CNP0351709 C3H8O7P2 95.9516:[H2O4P-H]+;96.9626:[H2O4P]+;98.9751:[H2O4P+H]+H+;108.961:[CH2O4P]+;144.9472:[HO5P2+H]+H+;154.9292:[CH2O5P2-H]+;158.9625:[CH2O5P2+2H]+H+;162.9566:[H3O6P2+H]+H+;172.9421:[CH4O6P2-H]+;176.973:[CH4O6P2+2H]+H+;189.0064:[C3H8O5P2+2H]+H+;190.9526:[CH4O7P2]+H+ UHFFFAOYSA WODGUJUDEVOKET 432.31313120906657 95.9516_39.2;96.9626_668.6;98.9751_107.6;108.961_33.8;144.9472_599.4;154.9292_73.0;158.9625_530.2;162.9566_345.8;172.9421_99.9;176.973_499.5;189.0064_40.0;190.9526_84.5 12 81 2099 2099_CNP0351709 0.811543327788815
1.0 InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3 1584.0;1584.0;1324.0;1908.0;1224.0;1324.0;1584.0;1784.0;1784.0;1324.0;1784.0;1684.0;1684.0;1224.0;1784.0 2 100.8945:[c]([c])Br;116.9076:[c]([c][O])Br;118.9053:[c]([c][O])Br;118.949:[c]([c])[c]Br;128.9331:[c]([c])[c][c]Br;130.9504:[c]([c])[c][c]Br;136.9323:c([c])([c]Br)F;138.9295:[c][c][c][c][c]Br;139.9242:[c][c][c][c][c]Br;142.9493:[c][c][c][c][c]Br;146.9446:c([c])([c]Br)O[C];157.9344:[c][c][c]c([c]Br)[O];159.9318:[c]([c][c])c([c]Br)F;160.9597:[c]([c])c([c]Br)O[C];162.9579:[c]([c][c])c([c]Br)F 203.958605132 CNP0108863 C7H6BrFO 100.8945:[C2Br-2H]+;116.9076:[C2BrO-2H]+;118.9053:[C2BrO]+;118.949:[C3HBr+2H]+H+;128.9331:[C4HBr]+H+;130.9504:[C4HBr+2H]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H4BrO]+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA RNUBPKHSQXYYCV 167.28590250792067 100.8945_31.3;116.9076_11.4;118.9053_9.6;118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 15 83 2100 2100_CNP0108863 0.999693548871846
1.0 InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3 1584.0;1584.0;1324.0;1908.0;1224.0;1324.0;1584.0;1784.0;1784.0;1324.0;1784.0;1684.0;1684.0;1224.0;1784.0 2 100.8945:[c][c]Br;116.9076:[c]([c]Br)[O];118.9053:[c]([c]Br)[O];118.949:[c][c][c]Br;128.9331:c([c])([c][c])Br;130.9504:c([c])([c][c])Br;136.9323:[c]([c][c]Br)F;138.9295:[c]([c])[c]c([c])Br;139.9242:[c]([c])[c]c([c])Br;142.9493:[c]([c])[c]c([c])Br;146.9446:c([c])([c]Br)O[C];157.9344:[c]([c])c(c([c])Br)[O];159.9318:[c][c]c([c][c]Br)F;160.9597:c([c])(c([c])O[C])Br;162.9579:[c][c]c([c][c]Br)F 203.958605132 CNP0249858 C7H6BrFO 100.8945:[C2Br-2H]+;116.9076:[C2BrO-2H]+;118.9053:[C2BrO]+;118.949:[C3HBr+2H]+H+;128.9331:[C4HBr]+H+;130.9504:[C4HBr+2H]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H4BrO]+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA JIQXVIJARQLCOY 167.28590250792067 100.8945_31.3;116.9076_11.4;118.9053_9.6;118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 15 83 2100 2100_CNP0249858 1.0
0.9413084486908224 InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 1584.0;1324.0;1324.0;1324.0;1784.0;1224.0;1684.0;1324.0;1324.0;1684.0;1224.0;1684.0 2 118.949:c([c])([c])Br;128.9331:[c][c]c([c])Br;130.9504:[c][c]c([c])Br;136.9323:[c]([c][c]F)Br;138.9295:[c]([c]c([c])Br)[c];139.9242:[c]([c]c([c])Br)[c];142.9493:[c]([c]c([c])Br)[c];146.9446:[c]([c][c]Br)[c][O];157.9344:[c]([c]c([c])Br)[c][O];159.9318:[c][c]c([c][c]F)Br;160.9597:[c]([c][c]Br)[c]O[C];162.9579:[c][c]c([c][c]F)Br 203.958605132 CNP0028895 C7H6BrFO 118.949:[C3H2Br+H]+H+;128.9331:[C4H3Br-H]+;130.9504:[C4H3Br]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H2BrO+H]+H+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA DWNXGZBXFDNKOR 157.46763337757497 118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 12 83 2100 2100_CNP0028895 0.9919017398769878
1.0 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 908.0;708.0;708.0;696.0;896.0;696.0;796.0;896.0;696.0 2 95.0872:[C]([C])[C][C][C][C][C];101.0591:[C]([C])[C][C]C(=O)[O];109.1004:[C]([C])[C][C][C][C][C][C];111.0447:[C]([C])[C][C]([C])C(=O)[O];115.0751:[C]([C])[C][C][C]C(=O)[O];125.013:[C]([C])[C]([C][C]=O)C(=O)[O];125.0973:[C]([C])[C][C][C][C][C][C]=O;127.0367:[C]([C])[C]([C][C]=O)C(=O)[O];127.0739:[C]([C])[C][C][C]([C])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 95.0872:[C7H13-2H]+;101.0591:[C5H8O2]+H+;109.1004:[C8H14-H]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H10O2]+H+;125.013:[C6H7O3-2H]+;125.0973:[C8H13O]+;127.0367:[C6H7O3]+;127.0739:[C7H11O2]+ UHFFFAOYSA ZJVMHPVIAUKERS 243.2110553143503 95.0872_240.5;101.0591_170.2;109.1004_225.7;111.0447_336.7;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0253867 0.8650181065523732
0.9655890395390616 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 708.0;820.0;796.0;808.0;908.0;708.0;1291.0;808.0;708.0 2 83.0849:[C]([C][C][C][C])[C];95.0872:[C]([C][C][C][C])[C][C];101.0591:[C]([C])[C][C]C(=O)[O];111.0447:[C]([C])[C]C(=O)O[C][C];111.0806:[C]([C][C][C])[C][C][C]=O;115.0751:[C]([C][C])[C][C]C(=O)[O];125.0973:[C]([C][C][C][C])[C][C][C]=O;127.0367:[C]([C])[C][C]C(=O)O[C]=O;127.0739:[C]([C][C][C])[C][C]C(=O)[O] 202.120509056 CNP0220022 C10H18O4 83.0849:[C6H11]+;95.0872:[C7H13-2H]+;101.0591:[C5H8O2]+H+;111.0447:[C6H9O2-2H]+;111.0806:[C7H12O-H]+;115.0751:[C6H10O2]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA QNCYQSIQAGTLJX 234.84192930626503 83.0849_444.0;95.0872_240.5;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0220022 1.0
0.9487037596299496 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 908.0;796.0;1291.0;708.0;796.0;696.0;708.0;348.0 2 83.0849:[C][C][C][C]([C])[C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C][C][C]([C]([C])[C])[C]=O;115.0751:[C]([C])([C])[C]C(=O)O[C];125.013:[C]([C][C]C(=O)O[C])[C]=O;125.0973:[C][C][C]([C]([C])[C])[C]O[C];127.0367:[C]([C][C]C(=O)O[C])[C]=O;127.0739:[C][C][C]([C][C])C(=O)O[C] 202.120509056 CNP0200197 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H8O2]+H+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.013:[C6H7O3-2H]+;125.0973:[C8H15O-2H]+;127.0367:[C6H7O3]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA KUWCMTGRPBPXDC 230.7352425602917 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 8 29 821 821_CNP0200197 0.8558909493793561
0.9059381672905436 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 908.0;708.0;1168.0;708.0;1256.0;1068.0;1056.0;1068.0;1056.0 2 83.0849:[C]([C])[C][C][C][C];95.0872:[C]([C])[C][C][C][C][C];101.0591:[C]([C])[C][C]([C][O])[O];111.0806:[C]([C])[C][C][C][C][C][O];115.0751:[C]([C])[C][C][C]([C][O])[O];125.013:[C]([C])[C]1[C]([C]C(=O)O1)[O];125.0973:[C]([C])[C][C][C][C][C][C][O];127.0367:[C]([C])[C]1[C]([C]C(=O)O1)[O];127.0739:[C]([C])[C][C][C]([C][C][O])[O] 202.120509056 CNP0232136 C10H18O4 83.0849:[C6H10]+H+;95.0872:[C7H11]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.013:[C6H7O3-2H]+;125.0973:[C8H14O-H]+;127.0367:[C6H7O3]+;127.0739:[C7H13O2-2H]+ UHFFFAOYSA RNEPLBQKCJIWGX 220.33417771628157 83.0849_444.0;95.0872_240.5;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0232136 0.9337824222309804
0.8967976144374096 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;708.0;796.0;896.0;348.0;796.0;708.0;348.0 2 83.0849:[C]([C])[C][C]([C])[C];95.0872:[C]([C][C])[C][C]([C])[C];101.0591:[C]([C])([C])[C]C(=O)[O];109.1004:[C]([C][C][C])[C][C]([C])[C];111.0806:[C]([C])[C][C]([C])[C][C]=O;115.0751:[C]([C])[C]([C])[C]C(=O)[O];125.0973:[C]([C][C])[C][C]([C])[C][C]=O;127.0739:[C]([C][C])[C][C][C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 83.0849:[C6H11]+;95.0872:[C7H13-2H]+;101.0591:[C5H9O2]+;109.1004:[C8H14-H]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H13O]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA PLOUQIGEQKCKHG 218.1110942107142 83.0849_444.0;95.0872_240.5;101.0591_170.2;109.1004_225.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 8 29 821 821_CNP0139369 0.8528257416028335
0.8201011931365444 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 708.0;1160.0;696.0;696.0;908.0;708.0;696.0 2 101.0591:[C]([C])[C]C(=O)O[C];111.0447:[C][C][C][C]C(=O)O[C];111.0806:[C]([C])=C([C][O])[C][C][C];115.0751:[C]([C][C]C(=[C])[C][O])[O];125.0973:[C]([C])=C([C][O])[C]([C][C])[C];127.0367:[C]([C][O])[C][C]C(=O)O[C];127.0739:[C]([C])=[C][C][C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H9O2-2H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;125.0973:[C8H13O]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 199.4576766472968 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0350766 0.7055801128231611
0.8126078938596386 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 1256.0;1420.0;1056.0;796.0;1044.0;1044.0;1044.0;796.0 2 83.0849:[C]([C])([C])[C][C][C];101.0591:[C]([C])[C]([C][O])[C][O];111.0806:[C]([C])([C])[C][C]([C]=[C])[O];115.0751:[C]([C])([C])[C]([C][O])[C][O];125.013:C(=[C][C][O])([C])[C]([C][O])[O];125.0973:[C]([C])([C])[C][C]([C]=[C][C])[O];127.0367:[C]1=[C][C]([C][C]([C]1[O])[O])[O];127.0739:[C]([C])[C][C]([C]=[C][C][O])[O] 202.120509056 CNP0147258 C10H18O4 83.0849:[C6H9+H]+H+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H12O2-H]+;125.013:[C6H7O3-2H]+;125.0973:[C8H12O]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA WJFMGTPPWYRFKM 197.63522342237425 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 8 29 821 821_CNP0147258 0.6790247555760676
0.7920421620942135 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;796.0;696.0;696.0;1168.0;708.0;696.0 2 83.0849:[C]([C])[C][C][C][C];101.0591:[C]1[C][C]O[C]1[C][O];111.0447:[C][C][C]([C]([C])[C]=O)[O];111.0806:[C]([C])[C][C]1[C][C][C]O1;115.0751:[C]1[C][C]O[C]1[C]([C])[O];127.0367:[C]1[C][C]([C]C(=O)[O])O[C]1;127.0739:[C]1[C][C]([C][C])O[C]1[C][O] 202.120509056 CNP0326888 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA WWQVFBOISMXNEW 192.63341009639336 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0326888 0.8612407210096064
0.7837498252122901 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;796.0;808.0;708.0;1168.0;696.0;696.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])([C][C])C(=O)[O];111.0447:[C]([C])[C]([C]([C])[C]=O)[O];111.0806:[C]1[C][C]([C])O[C]1[C][C];115.0751:[C]1[C][C]([C][C][O])O[C]1;127.0367:[C]1[C][C]O[C]1[C]C(=O)[O];127.0739:[C]1[C][C]O[C]1[C]([C])[C]=O 202.120509056 CNP0353648 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA IVOODSRSVJPWLY 190.61662209231864 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0353648 0.8911888330509901
0.7658152901625955 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1168.0;1244.0;808.0;448.0;708.0;1168.0;1056.0 2 101.0591:[C]1[C][C]([C])OC1=O;111.0447:[C]1[C][C]([C][C])OC1=O;111.0806:[C]([C][C][C])[C]([C][C])[O];115.0751:[C][C][C]([C][C]([C])[O])[O];125.0973:[C]([C][C][C])[C]([C][C][C])[O];127.0367:[C]([C])([C][C]OC([C])=O)[O];127.0739:[C]1[C][C]([C][C][C])OC1=O 202.120509056 CNP0347417 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0447:[C6H7O2]+;111.0806:[C7H12O-H]+;115.0751:[C6H11O2]+;125.0973:[C8H14O-H]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA STXXJRAORSDCEP 186.25474489631023 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0347417 0.9377746753077787
0.7559172792436072 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1068.0;796.0;808.0;708.0;1156.0;1068.0;708.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])([C]([C])[O])[C]=O;111.0447:[C]([C])[C][C]([C])O[C]=O;111.0806:[C]([C][C][C][C][C])[C][O];115.0751:[C]([C])[C]([C]([C])[C]=O)[O];127.0367:[C]1[C][C]OC([C][C]1[O])=O;127.0739:[C]1[C][C]OC([C]([C])[C]1)=O 202.120509056 CNP0148281 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 183.8474392151901 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0148281 0.9215059110142658
0.7534017972917386 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 696.0;708.0;808.0;1191.0;708.0;696.0;1191.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C](=[C][C]([C])[O])[C][O];111.0447:[C]([C])[C][C]=[C]C(=O)[O];111.0806:[C][C][C][C][C]([C]=[C])[O];115.0751:[C]([C])[C]([C]=[C][C][O])[O];125.0973:[C]([C][C][C][C]([C]=[C])[O])[C];127.0739:[C]([C])[C][C][C]=[C]C(=O)[O] 202.120509056 CNP0251669 C10H18O4 83.0849:[C6H11]+;101.0591:[C5H7O2+H]+H+;111.0447:[C6H7O2]+;111.0806:[C7H11O]+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H12O]+H+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA OAKQXDBQNMCTKD 183.235646195052 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 7 29 821 821_CNP0251669 0.6745820604457969
0.7483723607274703 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 1168.0;1168.0;796.0;696.0;1056.0;1156.0;696.0 2 101.0591:[C]([C])C(=O)O[C][C];111.0447:[C]([C][C]([C])O[C]=O)[C];111.0806:[C]([C][C])[C][C]([C][C])[O];115.0751:[C]([C])C(=O)O[C]([C])[C];125.0973:[C]([C])[C][C]([C][C][C][C])[O];127.0367:[C]([C][C]C(=O)[O])[C][C][O];127.0739:[C]([C])C(=O)O[C]([C])[C][C] 202.120509056 CNP0341522 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H7O2]+;111.0806:[C7H12O-H]+;115.0751:[C6H10O2]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA WXDGXGHKXMKNCM 182.01243162061968 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0341522 0.9042910004280885
0.7323023479336341 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 1056.0;1256.0;796.0;1044.0;1244.0;1056.0;696.0 2 101.0591:[C]([C])(C([C])([C])[O])[O];111.0447:[C]1([C])[C][C]([O])O[C][C]1;111.0806:[C]1([C])[C]([C])[C][C]O[C]1;115.0751:[C]1([C])[C][C][C]O[C]1[O];125.0973:[C]([C])[C]1[C][C]C([C])([C]1)[O];127.0367:[C]1[C][C]([C]([C]1[C][O])[O])[O];127.0739:[C]1([C])[C]([C])[C][C]O[C]1[O] 202.120509056 CNP0210946 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H12O]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 178.10402685011567 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0210946 0.7209242331703756
0.7250942510662747 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;708.0;808.0;348.0;708.0;348.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C][C][C][C]=O)[C];115.0751:[C]([C])[C][C]C(=O)O[C];125.0973:[C]([C][C][C][C][C]=O)[C][C];127.0739:[C]([C][C][C][C]C(=O)[O])[C] 202.120509056 CNP0202412 C10H18O4 83.0849:[C6H11]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H12O]+H+;127.0739:[C7H12O2-H]+ UHFFFAOYSA VVWPSAPZUZXYCM 176.35093800419713 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0202412 0.886251510507964
0.7175862564865556 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 708.0;796.0;448.0;708.0;696.0;696.0 2 101.0591:[C]([C]=[C])[C]C(=O)[O];111.0447:[C]([C]=[C][C])[C]C(=O)[O];111.0806:[C]([C]=[C][C]([C][C])[O])[C];115.0751:[C](=[C])[C]([C][C][C][O])[O];125.0973:[C][C]=[C][C]([C][C][C][C])[O];127.0739:[C][C]=[C][C]([C][C][C][O])[O] 202.120509056 CNP0071825 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0447:[C6H6O2]+H+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H13O]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA GWMRDCNMZJBGOG 174.52491071916924 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0071825 0.6599836911033732
0.713944374981973 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1068.0;1244.0;1056.0;696.0;1156.0;1068.0;696.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])OC([C][C])=O;111.0447:[C]([C])([C][C][C])O[C]=O;111.0806:[C]([C][C][C][C][C])[C][O];115.0751:[C]([C])([C])OC([C][C])=O;127.0367:[C]([C][C][O])OC([C][C])=O;127.0739:[C]([C])OC([C]([C])[C][C])=O 202.120509056 CNP0435046 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 173.63916487510988 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0435046 0.9325430007650903
0.702527990366521 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 1428.0;1144.0;796.0;1156.0;1156.0;1168.0;708.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]1[C][C][C]([O])O[C]1;111.0447:[C]([C])[C]1[C]([C][C]O1)[O];111.0806:[C]1[C][C][C]([C])O[C]1[C];115.0751:[C]1[C][C][C]([O])O[C]1[C];127.0367:[C]([C])O[C]1[C]([C][C]O1)[O];127.0739:[C]1[C][C][C](O[C])O[C]1[C] 202.120509056 CNP0284789 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H7O2+H]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H9O+H]+H+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HHDGDTYWRGJPKE 170.8625739249113 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0284789 0.7055703130536242
0.6917817389647029 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;1291.0;796.0;348.0;708.0;348.0 2 83.0849:[C]([C][C])[C]([C])[C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C])[C]([C])[C][C]=O;115.0751:[C]([C])([C])[C]C(=O)O[C];125.0973:[C]([C][C])[C]([C])[C][C]O[C];127.0739:[C]([C][C])[C][C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H15O-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HJRDWNWLAOQATD 168.24896678080177 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0190063 0.855551386932623
0.690917725931088 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;1291.0;808.0;348.0;708.0;348.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C][C])[C][C][C]=O;115.0751:[C]([C])[C][C]C(=O)O[C];125.0973:[C]([C][C][C])[C][C][C]O[C];127.0739:[C]([C][C][C])[C][C]C(=O)[O] 202.120509056 CNP0371182 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H15O-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA LNLCRJXCNQABMV 168.03882925909096 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0371182 0.8727507464809001
0.6726880714605108 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1168.0;1244.0;808.0;448.0;1168.0;448.0 2 101.0591:[C]1[C][C]C(=O)O[C]1;111.0806:[C]([C])[C][C]([C][C][C])[O];115.0751:[C]1[C][C]C(=O)O[C]1[C];125.0973:[C]([C])[C][C][C]([C][C][C])[O];127.0367:[C]([C][C]([C])OC([C])=O)[O];127.0739:[C]1[C][C]C(=O)O[C]1[C][C] 202.120509056 CNP0071827 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0806:[C7H12O-H]+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA MRFXFWDDKXBNOQ 163.6051757572859 101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0071827 0.8565336152539983
0.6328250274708742 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1528.0;820.0;1056.0;708.0;820.0;808.0 2 101.0591:[C]1([C]O[C]([C])[C]1)[O];111.0447:[C]1[C]O[C]2[C][C]O[C]12;115.0751:[C]([C])[C][C]O[C]([C])[O];125.0973:[C]([C])[C][C]O[C][C][C][C];127.0367:[C]1[C]O[C]2[C][C]([O])O[C]12;127.0739:[C]([C])[C]O[C]1[C][C][C]O1 202.120509056 CNP0199486 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;115.0751:[C6H12O2-H]+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA XQPKKOVRRXCFKK 153.91004276052402 101.0591_170.2;111.0447_336.7;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0199486 0.6423654917748532
0.63242383851776 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 820.0;348.0;820.0;1291.0;348.0 2 101.0591:[C]([C])OC([C][C])=O;111.0447:[C]([C][C][C]=O)[C][C]=O;111.0806:[C]([C])O[C][C][C][C][C];115.0751:[C]([C])OC([C][C][C])=O;127.0367:[C]([C][C]C(=O)[O])[C][C]=O 202.120509056 CNP0031190 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H8O2-H]+;111.0806:[C7H13O-2H]+;115.0751:[C6H11O2]+;127.0367:[C6H8O3-H]+ UHFFFAOYSA VIZORQUEIQEFRT 153.81246917185666 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4 5 29 821 821_CNP0031190 0.784348720312065
0.6035702010508748 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 796.0;908.0;448.0;1168.0;448.0 2 101.0591:[C]1([C])[C]([C])OC1=O;111.0806:[C]([C][C]([C][C][C])[O])[C];115.0751:[C]([C])[C]1[C]([C])C(=O)O1;127.0367:[C]([C][C][O])[C]1[C]C(=O)O1;127.0739:[C]([C][C])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0806:[C7H12O-H]+;115.0751:[C6H9O2+H]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H8O2+2H]+H+ UHFFFAOYSA JJZVXCYJOAIQSX 146.79494555387782 101.0591_170.2;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0121525 0.8720080784185833
0.6035317122509228 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 908.0;708.0;360.0;896.0;796.0 2 101.0591:[C]([C])([C])[C]C(=O)[O];111.0447:[C]([C])([C])[C]OC([C])=O;115.0751:[C]([C])([C])[C]OC([C])=O;125.013:[C]([C])([C])[C]([C]=O)O[C]=O;127.0367:[C]([C])([C])[C]([C]=O)O[C]=O 202.120509056 CNP0384862 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H9O2+H]+H+;125.013:[C6H7O3-2H]+;127.0367:[C6H7O3]+ UHFFFAOYSA SOJFCTIYHPWXGZ 146.78558465222375 101.0591_170.2;111.0447_336.7;115.0751_181.3;125.013_251.6;127.0367_303.4 5 29 821 821_CNP0384862 0.6547980407330928
0.5881320027589418 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 696.0;696.0;1144.0;1144.0;1044.0;1044.0 2 83.0849:[C]1[C][C][C][C][C]1;101.0591:[C]([C])([C])[C]([C][O])[O];115.0751:[C]([C])[C]([C])[C]([C][O])[O];125.0973:[C]1[C][C]([C])[C][C][C]1[C][O];127.0367:[C]([C])[C]([C])[C](C(=O)[O])[O];127.0739:[C]([C])[C]([C][C])[C]([C][O])[O] 202.120509056 CNP0118615 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H12O]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA GNVDNGIFOJAXNN 143.0402050551446 83.0849_444.0;101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0118615 0.6936894762287517
0.5803502917933516 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 1072.0;796.0;908.0;448.0;448.0 2 101.0591:C([C])([C])=[C]C(=O)[O];115.0751:[C][C]C([C])=[C]C(=O)[O];125.0973:[C]([C][C][C])[C]C([C])([C])[O];127.0367:[C]([C][C]=[C]C(=O)[O])[C][O];127.0739:[C]([C]C([C])=[C]C(=O)[O])[C] 202.120509056 CNP0259603 C10H18O4 101.0591:[C5H7O2+H]+H+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H8O2+2H]+H+ UHFFFAOYSA MUEMUGYSVXBBRL 141.14760691905218 101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0259603 0.6142733586824004
0.5372392184542021 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 708.0;1044.0;896.0;1056.0;696.0 2 101.0591:[C][C][C]([C]([C])[O])[O];111.0447:[C]1[C][C](C([C])([C]1)[O])[O];111.0806:C(=[C])([C])[C]([C])[C][C][O];115.0751:C(=[C])([C][O])[C][C][C][O];127.0739:[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0226683 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;127.0739:[C7H11O2]+ UHFFFAOYSA ZHKYTTFZXBSTEE 130.66251727650325 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0739_210.9 5 29 821 821_CNP0226683 0.5684839011876838
0.5135877620096545 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1256.0;1056.0;696.0;1156.0;696.0 2 101.0591:[C]([C][C]O[C])[C]=O;111.0447:[C]([C][C][C]O[C])[C]=O;115.0751:[C]([C])([C][C]O[C])[C]=O;127.0367:[C]([C][C]([C]O[C])[O])[C]=O;127.0739:[C]([C])([C][C][C]O[C])[C]=O 202.120509056 CNP0054426 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;115.0751:[C6H10O2]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 124.91022159490343 101.0591_170.2;111.0447_336.7;115.0751_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0054426 0.6335583228487329
0.459494602438083 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1303.0;720.0;348.0;1303.0;1203.0 2 88.9913:C(C(=O)[O])(=O)[O];101.0591:[C]([C])[C][C]O[C]=O;111.0447:[C]([C])[C][C]OC([C])=O;115.0751:[C]([C])[C][C]OC([C])=O;127.0367:[C]([C])[C][C]OC([C][O])=O 202.120509056 CNP0267112 C10H18O4 88.9913:[C2O4]+H+;101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H9O2+H]+H+;127.0367:[C6H9O3-2H]+ UHFFFAOYSA JKRZOJADNVOXPM 111.754167170214 88.9913_151.7;101.0591_170.2;111.0447_336.7;115.0751_181.3;127.0367_303.4 5 29 821 821_CNP0267112 0.5708694584153268
0.3409006530530084 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1068.0;1056.0;1392.0;1044.0 2 101.0591:[C]([C])([C])O[C]([C])[O];115.0751:[C]([C])[C]([C])O[C]([C])[O];125.0973:[C]1[C][C]([C])O[C]([C])[C]1[C];127.0739:[C]1[C][C]OC([C])([C]1[C])[O] 202.120509056 CNP0365924 C10H18O4 101.0591:[C5H9O2]+;115.0751:[C6H11O2]+;125.0973:[C8H12O]+H+;127.0739:[C7H11O2]+ UHFFFAOYSA XXGORDDKAZGANR 82.91080758637335 101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0739_210.9 4 29 821 821_CNP0365924 0.5304083273359123
0.2117362628361978 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 708.0;360.0 2 101.0591:[C]([C])C(=O)O[C][C];115.0751:[C]([C])[C]C(=O)O[C][C] 202.120509056 CNP0425806 C10H18O4 101.0591:[C5H8O2]+H+;115.0751:[C6H11O2]+ UHFFFAOYSA QWCZLICLKFKDBO 51.49659993270832 101.0591_170.2;115.0751_181.3 2 29 821 821_CNP0425806 0.44535053217188525
0.2097401244691933 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 2120.0;937.0;1058.0 2 88.9913:[c]([c])[c]C#C[C][O];91.0534:[c]1[c][c][c]c([c]1)[C];111.0806:C(#[C])C([C][C])([C][C])[O] 202.12264055209 CNP0402623 C13H16NO+ 88.9913:[C6H3O-2H]+;91.0534:[C7H5+H]+H+;111.0806:[C7H9O+H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 51.011117013915694 88.9913_151.7;91.0534_159.1;111.0806_407.0 3 29 821 821_CNP0402623 0.39157555774951947
0.1825845679075425 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 1630.0;1530.0 2 111.0806:[C]([C]=C([C])[C])n[c][n];125.0973:[C]([C]=C([C])[C])n[c]n[c] 202.121846448 CNP0211164 C11H14N4 111.0806:[C6H10N2]+H+;125.0973:[C7H11N2+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 44.40658544490808 111.0806_407.0;125.0973_181.3 2 29 821 821_CNP0211164 0.3756913834697425
1.0 InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16) 1572.0;708.0;1572.0;1324.0;808.0;1772.0;1784.0;1784.0;1684.0 2 81.0708:[C]([C])[C][C][c][c];95.0493:[c]([C])[c]c([c])O[C];95.0853:[C]([C])[C][C][C][c][c];107.05:[C]([C])[c][c]c([c])O[C];120.9813:[c]([c])[c]c([c]C(=O)[O])[O];123.1165:[C]([C])[C][C][C][c][c][c][c];138.9919:c([c])([c]c([c]C(=O)[O])[O])[O];153.0066:[c]1[c]c([c]c(c1C(=O)[O])[O])[O];165.0077:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 238.120509056 CNP0327145 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H7O]+;95.0853:[C7H12-H]+;107.05:[C7H9O-2H]+;120.9813:[C6H3O3-2H]+;123.1165:[C9H12+2H]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA JWSADSZPLGCVPA 132.63647320624045 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 9 28 951 951_CNP0327145 1.0
0.9194599198196356 InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3 808.0;1044.0;1056.0;1244.0;1668.0;1244.0;1320.0;1408.0 2 81.0708:[C]([C])[C][C][C]=[C];95.0493:[C]1[C][C]=[C][C]([C]1)[O];95.0853:[C]([C])[C][C][C]=[C][C];120.9813:C1(=[C])[C]=C([C][O])C(=O)O1;123.1165:[C]([C])[C][C][C]=[C][C][C][C];138.9919:[C]1[C]=C([C]([C][O])[O])C(=O)O1;153.0066:C1(=[C])[C]=C([C]([C][O])[O])C(=O)O1;165.0077:[C]([C])=C1[C]=C([C]([C][O])[O])C(=O)O1 238.120509056 CNP0231832 C13H18O4 81.0708:[C6H10-H]+;95.0493:[C6H6O]+H+;95.0853:[C7H10]+H+;120.9813:[C6H3O3-2H]+;123.1165:[C9H14]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA RPQMMYCOKKAFTQ 121.95392101936908 81.0708_106.9;95.0493_144.0;95.0853_225.4;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0231832 0.8900608608412129
0.9188259888070912 InChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16) 1572.0;708.0;1772.0;1324.0;808.0;1784.0;1772.0;1684.0 2 81.0708:[c]([c])[C][C]([C])[C];95.0493:[c]([C][C]([C])[C])[c][O];95.0853:[c]([c])[C]C([C])([C])[C];120.9813:c([c])([c][c][c][O])C(=O)[O];123.1165:[c]([c][c][C]C([C])([C])[C])[c];138.9919:c([c])([c]c([c][O])[O])C(=O)[O];153.0066:c1([c][c]c(c([c]1)[O])[O])C(=O)[O];165.0077:c1([c]c([C])c(c([c]1)[O])[O])C(=O)[O] 238.120509056 CNP0335184 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H9O-2H]+;95.0853:[C7H12-H]+;120.9813:[C6H3O3-2H]+;123.1165:[C9H12+2H]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA ODJRIOFBYCGUKP 121.86983864560916 81.0708_106.9;95.0493_144.0;95.0853_225.4;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0335184 0.9403196775242916
0.8486273100419791 InChI=1S/C13H18O4/c1-3-8-4-5-10-11(12(8)14)13(15)9(6-16-2)7-17-10/h7-8,12,14H,3-6H2,1-2H3 1056.0;1056.0;1056.0;1256.0;1404.0;1256.0;1256.0;1244.0 2 81.0708:[C]([C])[C]([C][C])[C];95.0493:[C]1[C][C][C]([c][c]1)[O];95.0853:[C]([C])[C][C][C][c][c];102.9704:c1([C])[c]o[c][c]c1=O;107.05:[C]1[C][C]([C])[C]([c][c]1)[O];120.9813:[c]1[c]o[c]c([C][O])c1=O;153.0066:c1([C][O])[c]o[c]c([C][O])c1=O;165.0077:c1([C][O])[c]oc([C])c([C][O])c1=O 238.120509056 CNP0359165 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H7O]+;95.0853:[C7H10]+H+;102.9704:[C6HO2-2H]+;107.05:[C7H9O-2H]+;120.9813:[C6H3O3-2H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA WQNHLSNFCSLZQY 112.55893347046688 81.0708_106.9;95.0493_144.0;95.0853_225.4;102.9704_278.8;107.05_188.2;120.9813_278.8;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0359165 0.7961801592035902
0.8012901237757787 InChI=1S/C13H18O4/c1-4-6-9-7-10(16-3)8-11(14)12(9)13(15)17-5-2/h7-8,14H,4-6H2,1-3H3 1572.0;1684.0;1684.0;1572.0;808.0;1784.0;1684.0;1784.0 2 81.0708:[C]([C])[C]c([c])[c];91.0544:[C]([C])[C][c][c][c][c];95.0493:[c]([C])[c]c([c])O[C];95.0853:[C]([C])[C][c][c][c][c];107.05:[C]([C])[C]c([c])[c][C]=O;138.9919:[c]([c]c([c]C(=O)[O])[O])O[C];153.0066:c([c])([c]c([c]C(=O)[O])[O])O[C];165.0077:[c]1[c]c([c]c(c1C(=O)[O])[O])O[C] 238.120509056 CNP0113002 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H8-H]+;95.0493:[C6H7O]+;95.0853:[C7H8+2H]+H+;107.05:[C7H8O-H]+;138.9919:[C6H5O4-2H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA ZTEGMSJYDACIAV 106.28029603261116 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0113002 0.905914536147004
0.7720390775746793 InChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,16-17H,4-6H2,1-3H3 1703.0;1044.0;1156.0;796.0;1056.0;1044.0 2 81.0708:[C]([C])[C][C][C][C];95.0493:[C]([C]=[C][C]([C])[C])=O;107.05:[C]([C])[C][C]C([C]=[C])=O;138.9919:C([C]=[C][O])(C([C]=O)=[C][O])=O;153.0066:C([C])(C(C([C]=[C][O])=O)=[C][O])=O;165.0077:C1([C]=C([C]([C])C(=C1[C]=O)[O])[O])=O 238.120509056 CNP0237312 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;138.9919:[C6H3O4]+;153.0066:[C7H5O4]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA PJQMJSYIUUHNBS 102.40054042690454 81.0708_106.9;95.0493_144.0;107.05_188.2;138.9919_302.0;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0237312 0.776393292660823
0.7221445320955197 InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3 1668.0;1268.0;1504.0;1056.0;1172.0;1604.0;1156.0;1604.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=[C][C]=[C];95.0493:[C]1[C][C]=[C][C][C]1[O];95.0853:[C]([C])[C][C]=[C][C]=[C];107.05:[C]1[C][C]=[C][C]([C]1)O[C];123.1165:[C]([C])[C][C]=[C]C([C][C])=[C];153.0066:[C]1[C][C]=C([C]([C]1[O])[O])C(=O)[O];165.0077:[C]1[C]C=2[C]OC(C2[C]([C]1[O])[O])=O 238.120509056 CNP0302688 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H8-H]+;95.0493:[C6H6O]+H+;95.0853:[C7H8+2H]+H+;107.05:[C7H8O-H]+;123.1165:[C9H12+2H]+H+;153.0066:[C7H7O4-2H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA XJEUNELMMQEXLN 95.78270388232043 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0302688 0.7740223327895847
0.6967210737301639 InChI=1S/C13H18O4/c1-7-5-4-6-9-12(7,3)10-13(17-9,8(2)14)11(15)16-10/h7,9-10H,4-6H2,1-3H3 1504.0;1044.0;1056.0;1244.0;1416.0;1592.0 2 81.0708:[C]([C])([C])[C]([C])[C];95.0853:[C]1[C][C][C][C]([C])[C]1;123.1165:[C]([C])[C]C([C])([C]([C])[C])[C];138.9919:C([C])(C1([C]OC1=O)O[C])=O;153.0066:[C]1([C])[C]OC2([C]=O)[C]1OC2=O;165.0077:[C]1([C])[C]([C])[C]2C([C]=O)(C(=O)O2)O1 238.120509056 CNP0193612 C13H18O4 81.0708:[C6H10-H]+;95.0853:[C7H11]+;123.1165:[C9H15]+;138.9919:[C6H5O4-2H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA OIMNCZKHBRGBKF 92.41062602803396 81.0708_106.9;95.0853_225.4;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0193612 0.6965970811676638
0.6910541923736376 InChI=1S/C13H18O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,15H,5-6H2,1-4H3 1291.0;1408.0;1056.0;796.0;1715.0;1256.0;1451.0 2 81.0708:[C]([C])[C]([C])[C][C];95.0493:c([C])([c])c([c][C])[O];95.0853:[C]([C])[C]([C])[C][C][c];107.05:[C]([C])C([C][c][c][C])=O;123.1165:[C]([C])[C]([C])[C][C][c][c][C];153.0066:c([C])([c][O])c(=O)o[c][C][C]=O;165.0077:c1([C])c([c]c([C][C]=O)oc1=O)[O] 238.120509056 CNP0436035 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H7O]+;95.0853:[C7H11]+;107.05:[C7H9O-2H]+;123.1165:[C9H14]+H+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA YBSNCEVZJZFCEY 91.65899087082612 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 7 28 951 951_CNP0436035 0.7193899379496875
0.6898924827637835 InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3 1256.0;348.0;1160.0;808.0 2 81.0708:[C]([C])[C][C][C][C];138.9919:C1(=[C])[C]([C]OC1=O)C(=O)[O];153.0066:C1(=[C])[C]2[C]([C]OC2=O)OC1=O;165.0077:[C]([C])[C]1[C]2[C]([C]C(=O)O2)C(=O)O1 238.120509056 CNP0130132 C13H18O4 81.0708:[C6H11-2H]+;138.9919:[C6H4O4-H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA AENZSPQGLJVLND 91.50490580528526 81.0708_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 4 28 951 951_CNP0130132 0.709251779678835
0.6532827877716739 InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3 1408.0;1420.0;796.0;1291.0;1256.0;1451.0 2 95.0493:[C]([C])C([C]([C])[c])=O;95.0853:[C]([C])[C]([C])[C][C][C];107.05:[C]([C])C([C]([C])[c][c])=O;123.1165:[C]([C])[C]([C])[C][C]([C])[c][c];153.0066:[C]([C])(c([c][c][O])oc=O)[C]=O;165.0077:[C]([C])(c1[c]c([c]c(=O)o1)[O])[C]=O 238.120509056 CNP0324915 C13H18O4 95.0493:[C6H8O-H]+;95.0853:[C7H13-2H]+;107.05:[C7H9O-2H]+;123.1165:[C9H14]+H+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA VVRGKRUUYORUTO 86.6491249763757 95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0324915 0.702232149085471
0.6439732845559828 InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3 796.0;1244.0;1156.0;1072.0;1056.0;796.0;1144.0 2 81.0708:[C]([C][C][C])[C]=[C];91.0544:[C]([C])[C]=[C][C]=[C][C];95.0493:[C](=[C])C(=[C][C])[C]=O;95.0853:[C]([C][C][C][C][C])[C];107.05:[C]([C])=[C]C(=[C][C])[C]=O;120.9813:[C](=[C])C1=[C]C(=O)OC1=O;123.1165:[C]([C][C][C])[C]=[C][C]=[C][C] 238.120509056 CNP0357516 C13H18O4 81.0708:[C6H10-H]+;91.0544:[C7H9-2H]+;95.0493:[C6H5O+H]+H+;95.0853:[C7H12-H]+;107.05:[C7H7O]+;120.9813:[C6H2O3-H]+;123.1165:[C9H13+H]+H+ UHFFFAOYSA AEYAUJJXGSCJRE 85.41434530254428 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;120.9813_278.8;123.1165_106.9 7 28 951 951_CNP0357516 0.708842925063232
0.5473211005125471 InChI=1S/C13H18O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h9,11H,1-4,6,8,10H2,(H,14,15)(H,16,17) 696.0;696.0;908.0;696.0;808.0;796.0 2 81.0708:[C]([C][C]C#[C])[C];91.0544:[C][C][C]C#C[C]=[C];95.0493:[C]([C])[C][C][C][C]=O;95.0853:[C]([C][C]C#[C])[C][C];107.05:[C]([C])C#C[C]=[C][C]=O;123.1165:[C]([C][C]C#[C])[C][C][C][C] 238.120509056 CNP0370185 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H7]+;95.0493:[C6H9O-2H]+;95.0853:[C7H10]+H+;107.05:[C7H5O+H]+H+;123.1165:[C9H13+H]+H+ UHFFFAOYSA UXNRQWGDQOCUDJ 72.59474048334249 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9 6 28 951 951_CNP0370185 0.6006233931404384
0.5443839421286149 InChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17) 1244.0;1244.0;1244.0;1244.0;1144.0;1539.0 2 81.0708:[C]([C])C([C])([C])[C];95.0493:[C]([C]C([C])([C])[C])=O;95.0853:[C]([C])[C]C([C])([C])[C];107.05:[C]([C]C([C])=O)[C][C]=[C];123.1165:[C]([C][C][C])[C]C([C])([C])[C];165.0077:[C]([C][C]=O)[C]C(=[C][C]=O)C([O])=O 238.120509056 CNP0265262 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H9O-2H]+;95.0853:[C7H13-2H]+;107.05:[C7H8O-H]+;123.1165:[C9H16-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA YHNGXQALPYIXQZ 72.20516615404958 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;165.0077_158.0 6 28 951 951_CNP0265262 0.6411218541612063
0.5429600579496174 InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3 1291.0;708.0;1672.0;808.0;1967.0 2 81.0708:[C]([C])[C][C][C][C];95.0493:[C]([C])[C][C]C([c])=O;95.0853:[C]([C])[C][C][C][C][c];153.0066:c1([c]c(c([C]=O)c([c]1)[O])[O])[O];165.0077:c1([c]c(c(C([C])=O)c([c]1)[O])[O])[O] 238.120509056 CNP0135467 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H11]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA XQQUKAGHLDAJGO 72.01630717829319 81.0708_106.9;95.0493_144.0;95.0853_225.4;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0135467 0.7482852943686253
0.5211512069984907 InChI=1S/C13H18O4/c1-5-6-8(14)9-10(15)7(2)11(16)13(3,4)12(9)17/h16-17H,5-6H2,1-4H3 1156.0;1044.0;1156.0;1244.0;1056.0 2 81.0708:[C]([C])=[C][C]([C])[C];95.0493:[C]([C])[C]C([C]=[C])=O;107.05:C([C])([C]=O)=[C][C]([C])[C];153.0066:C([C])(C(C([C]=O)=[C][O])=O)=[C][O];165.0077:C([C])(C(C(C([C])=O)=[C][O])=O)=[C][O] 238.120509056 CNP0110165 C13H18O4 81.0708:[C6H7+H]+H+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA BPVGMWLNNGZFIN 69.12365810345518 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0110165 0.6383399857686518
0.5027031564709256 InChI=1S/C13H18O4/c1-9(14)10(2)17-13(16)12(15)8-11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3 348.0;1772.0;348.0;1572.0;1672.0 2 81.0708:[c]([c])c([c][c])[C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])c([c])[C][C][O];107.05:[c]([c])c([c][c])[C][C][O];148.07:[C]([C])([C]([C])OC([C][O])=O)[O] 238.120509056 CNP0307389 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H7O]+;107.05:[C7H8O-H]+;148.07:[C6H11O4]+H+ UHFFFAOYSA UHCVHIWAANFGCC 66.67677374394842 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 5 28 951 951_CNP0307389 0.6106236547625709
0.5007860231112866 InChI=1S/C13H18O4/c1-4-5-6-9(14)12-10(15)7-11(17-3)8(2)13(12)16/h7,15-16H,4-6H2,1-3H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])[C][C][C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])[C][C]C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0112398 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA AWISDPISFOVVAL 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0112398 0.7334303820949692
0.5007860231112866 InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])[C]([C])[C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])[C]([C])C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0252070 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA HDRPUFIQLCTRLW 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0252070 0.7544108811435422
0.5007860231112866 InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])([C])[C][C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])([C])[C]C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0292846 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA LFTHKHYHTUZOJP 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0292846 0.7544108811435422
0.4928745211521777 InChI=1S/C13H18O4/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3 1772.0;808.0;1784.0;448.0;348.0 2 81.0708:[c][c]c([c][c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c]c([c][c]c1[O])[C];153.0066:[c]([c][c][C][C](C(=O)[O])[O])[c][O] 238.120509056 CNP0113097 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA HLWDVUCRWRFECP 65.37313821883942 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;153.0066_95.3 5 28 951 951_CNP0113097 0.6311699382279656
0.482916559962102 InChI=1S/C13H18O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-4,9,11,14,16H,5-7H2,1-2H3 1320.0;1256.0;1044.0;1320.0;1044.0;1616.0 2 81.0708:[C]([C])=[C][C][C][C];95.0493:C=1([C][C]O[C][C]1)[C];95.0853:[C]([C])=[C][C][C][C][C];107.05:[C](=[C])[C]1[C][C]=[C][C]O1;123.1165:[C]([C])=[C][C][C]C([C])=[C][C];153.0066:[C]=1[C][C]([C](C(C1[C][O])=O)[O])[O] 238.120509056 CNP0000124 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H7O]+;95.0853:[C7H10]+H+;107.05:[C7H7O]+;123.1165:[C9H12+2H]+H+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA ANYJJKDBSMEOTF 64.05234936626316 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3 6 28 951 951_CNP0000124 0.6451658306000989
0.4711115540574565 InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3 1672.0;1584.0;796.0;1584.0 2 95.0493:[C]([C])c([c][c])[c][O];107.05:[C]([C])[C]C([c][c][c])=O;153.0066:[c]([c]c(c([C]=O)[c][O])O[C])[O];165.0077:c1([c]c(c([C]=O)c([c]1)[O])O[C])[O] 238.120509056 CNP0190190 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA GRQAKVFPDMDUIF 62.48657501689213 95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 4 28 951 951_CNP0190190 0.7212501286723417
0.4296052306123899 InChI=1S/C13H18O4/c1-17-12-9-10(7-8-11(12)14)5-3-2-4-6-13(15)16/h7-9,14H,2-6H2,1H3,(H,15,16) 1572.0;1772.0;908.0;1572.0;808.0;1772.0 2 81.0708:[C]([C])[C]c([c])[c];91.0544:[C]([C])[C]c([c][c])[c];95.0493:[C]([C][C][C][C]=O)[C];95.0853:[C]([C][C])[C]c([c])[c];107.05:[c]1[c]c([C])[c][c]c1[O];123.1165:[C]([C][C][C])[C]c([c][c])[c] 238.120509056 CNP0170230 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H9O-2H]+;95.0853:[C7H10]+H+;107.05:[C7H5O+H]+H+;123.1165:[C9H12+2H]+H+ UHFFFAOYSA SDESBGJMRHLYBN 56.98132265938101 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9 6 28 951 951_CNP0170230 0.6806243570058041
0.413372502751172 InChI=1S/C14H14N4/c1-2-5-13-12(4-1)11(10-18-13)6-9-17-14-15-7-3-8-16-14/h1-5,7-8,10,18H,6,9H2,(H,15,16,17) 2450.0;1773.0;305.0;448.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;95.0493:[c]1[c][c]nc(n1)[N];107.05:[c]1[c][c]nc(n1)[N][C];148.07:[C]([C]c1[c]n[c][c]1)[N]c([n])[n] 238.121846448 CNP0396105 C14H14N4 91.0544:[C7H4+2H]+H+;95.0493:[C4H4N3]+H+;107.05:[C5H6N3-H]+;148.07:[C7H7N4]+H+ UHFFFAOYSA RTNLWWDTJVZDKV 54.82827088535238 91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 4 28 951 951_CNP0396105 0.523581720741474
0.3929488675980559 InChI=1S/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3 1324.0;1324.0;1324.0;1572.0;708.0 2 81.0708:[C](=[C])[C]c([c])[c];91.0544:[C](=[C])[C]c([c][c])[c];95.0493:c([C])([c])[c][c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C];148.07:[C]([C][O])([C]O[c][c]O[C])[O] 238.120509056 CNP0254955 C13H18O4 81.0708:[C6H7+H]+H+;91.0544:[C7H8-H]+;95.0493:[C6H7O]+;107.05:[C7H6O]+H+;148.07:[C6H10O4+H]+H+ UHFFFAOYSA WSGHOKIAHKGCPG 52.11935194859207 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 5 28 951 951_CNP0254955 0.5803036317089717
0.3922985149943117 InChI=1S/C13H18O4/c1-3-5-6-7-9-8-17-13(16)11(9)12(15)10(14)4-2/h4,6-7,10,12,14-15H,2-3,5,8H2,1H3 960.0;1160.0;1244.0;1420.0;972.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=[C][C]=[C];95.0493:[C]([C])[C]=[C][C][C][O];95.0853:[C]([C])[C][C]=[C][C][C];153.0066:[C]=1[C]OC(C1[C]([C]([C])[O])[O])=O 238.120509056 CNP0295417 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H11]+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA COIHTPZGABOQCQ 52.03309147289095 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;153.0066_95.3 5 28 951 951_CNP0295417 0.5647065583584858
0.3635819181733225 InChI=1S/C13H18O4/c1-9-4-5-10(11(15)6-9)13(7-14)8-16-12(2,3)17-13/h4-6,14-15H,7-8H2,1-3H3 1772.0;808.0;896.0;348.0 2 81.0708:[c]([c]c([C])[c])[c];91.0544:[c]1[c]c([C])[c][c][c]1;95.0493:[c]1[c][c][c]c([c]1)[O];107.05:[c]1[c]c([C])[c]c([c]1)[O] 238.120509056 CNP0141526 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H7O]+ UHFFFAOYSA PLNWGQHTSFMIJY 48.2242233480694 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0141526 0.5441717186910163
0.3546194339666344 InChI=1S/C13H18O4/c1-5-10(14)6-8(2)11-7-12(16-4)9(3)13(15)17-11/h6-7,10,14H,5H2,1-4H3 708.0;1532.0;1056.0;1432.0;1256.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=C([C])[c];95.0493:C([C])(=[C][C][O])[c][c];95.0853:[C]([C])[C][C]=C([C])[c];107.05:C([C])(=[C][C]([C])[O])[c][c] 238.120509056 CNP0220115 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA MPDDBIZPSZZTPG 47.03547105172766 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0220115 0.5391469369497688
0.347496718314312 InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3 1432.0;1256.0;1332.0;1156.0;1256.0 2 81.0708:[C](=[C][C]([C])[C])[c];91.0544:[C](=[C][C][C])[c][c][C];95.0493:[C](=[C][C]([C])[C])[c]o;95.0853:[C](=[C][C][C])[c][c][C];107.05:[C](=[C][C][C][O])[c][c][C] 238.120509056 CNP0352889 C13H18O4 81.0708:[C6H7+H]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA BSQAJJDSLCONLB 46.09073916795273 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0352889 0.5242631869168434
0.3231327461335693 InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3 1244.0;1244.0;1539.0 2 95.0493:[C]([C])C([C]([C])[C])=O;95.0853:[C]([C])([C])[C][C]([C])[C];165.0077:[C]([C]=O)([C]=O)C(C([C])([C])[C]=O)=O 238.120509056 CNP0345075 C13H18O4 95.0493:[C6H9O-2H]+;95.0853:[C7H12-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA IZVWNTVILPFEDY 42.859187824604064 95.0493_144.0;95.0853_225.4;165.0077_158.0 3 28 951 951_CNP0345075 0.48760789587823844
0.3208768186330173 InChI=1S/C13H18O4/c1-4-5-6-13(3)8-10(12(16)17-13)11(15)7-9(2)14/h4-6,9-10,14H,1,7-8H2,2-3H3 708.0;808.0;708.0;1539.0 2 81.0708:[C](=[C])[C]=[C][C][C];95.0493:[C](=[C])[C]=[C][C]([C])[O];95.0853:[C](=[C])[C]=[C][C]([C])[C];107.05:[C](=[C])[C]=[C][C]([C])O[C] 238.120509056 CNP0339760 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;95.0853:[C7H10]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA NYXBCEPIKAHGDK 42.55996955712188 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2 4 28 951 951_CNP0339760 0.5257244533560778
0.3199963149965666 InChI=1S/C13H18O4/c1-3-7-10(13(16)17)8-5-6-9-12(15)11(14)4-2/h3-8,11-12,14-15H,2,9H2,1H3,(H,16,17) 1160.0;696.0;808.0;908.0 2 81.0708:[C]([C])=[C][C]=[C][C];91.0544:[C]([C])=[C][C]=[C][C]=[C];95.0493:[C]([C])=[C]C(=[C])[C]=O;107.05:[C](=[C])[C][C]([C][C]=[C])[O] 238.120509056 CNP0009573 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H5O+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA BVRKKJURERJZPQ 42.443182660137786 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0009573 0.49467613415089545
0.3149956290505563 InChI=1S/C13H18O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6,9,14H,7H2,1-4H3 1932.0;1268.0;1684.0 2 95.0493:c([c])([C]([C])[O])[c][c];107.05:[C]1[C]C([C])([C])O[c][c]1;165.0077:c1([c]c(c([c]c1[O])O[C])[O])[C][O] 238.120509056 CNP0308983 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA DLBSZDGCDYZTGP 41.77990931264696 95.0493_144.0;107.05_188.2;165.0077_158.0 3 28 951 951_CNP0308983 0.5899662030950524
0.3005049358654542 InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3 2196.0;2132.0;1572.0;2032.0;1256.0 2 81.0708:[C]([C])[C][c][c][C];91.0544:[C]([C])[C]c([c][C])[c];95.0493:c([C])([c][C])c([c])[O];95.0853:[C]([C])[C]c([c][C])[c];107.05:c1([C])[c][c][c][c]c1[O] 238.120509056 CNP0151208 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H4O+2H]+H+ UHFFFAOYSA RVFOCWYFTDZVOO 39.85791487426132 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0151208 0.5932708540571033
0.2964380536351491 InChI=1S/C13H18O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h7-8H,5-6H2,1-4H3 1967.0;2167.0;1324.0;2067.0;1584.0 2 81.0708:[C]([C][C][C])[c][c];91.0544:[C]([C][C][C])c([c])[c];95.0493:[C]([C]C([C])=O)[c][c];95.0853:[C]([C][C][C])c([c])[c];107.05:[C]([C]C([C])=O)[c][c][c] 238.120509056 CNP0419300 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H9+H]+H+;107.05:[C7H7O]+ UHFFFAOYSA DICCJSUMFVUGHA 39.31849795828852 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0419300 0.6615622673108036
0.2883328954460848 InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16) 708.0;908.0;696.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c][c][c][c]c1O[C] 238.120509056 CNP0213468 C13H18O4 91.0544:[C7H6]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H6O]+H+ UHFFFAOYSA AZNLHCRHYZQMCK 38.24345836131236 91.0544_202.1;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0213468 0.5197894867781154
0.2880809508221559 InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,14H,1-5H3 1044.0;1056.0;1320.0 2 95.0493:[C](=[C])C([C])([C])[C]=O;107.05:[C]([C])([C])C([C]=[C][C])=O;153.0066:C([C]=[C]O[C])(=C([C]=O)[C]=O)[O] 238.120509056 CNP0146398 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+;153.0066:[C7H5O4]+ UHFFFAOYSA ZLYRUMBXUOBQAT 38.21004131495116 95.0493_144.0;107.05_188.2;153.0066_95.3 3 28 951 951_CNP0146398 0.5035514791467318
0.2738780809470292 InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3 1044.0;1056.0;1903.0 2 95.0493:[C](=[C])C([C])([C])[C]=O;107.05:[C]([C])([C])C([C][C][C])=O;153.0066:C([C]=[C]O[C])([C]([C]=O)[C]=O)=O 238.120509056 CNP0260150 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H9O-2H]+;153.0066:[C7H5O4]+ UHFFFAOYSA NQBCCNHGJDEUDS 36.32622274530719 95.0493_144.0;107.05_188.2;153.0066_95.3 3 28 951 951_CNP0260150 0.5034566917643819
0.2621050085445613 InChI=1S/C14H14N4/c1-2-12(14-10-16-6-8-18-14)4-3-11(1)13-9-15-5-7-17-13/h1-8,13-14H,9-10H2 2034.0;1101.0;1324.0;1224.0 2 81.0708:[c]([c])c([c])[C][C];91.0544:[c]1[c][c][c][c]c1[C];95.0493:[C]=1[C]=N[C][C]([c])N1;107.05:[C]=1[C]=N[C][C]([c][c])N1 238.121846448 CNP0070284 C14H14N4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C5H5N2+H]+H+;107.05:[C6H6N2]+H+ UHFFFAOYSA NSNHRZYMHZIUON 34.76468394304214 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0070284 0.44181344755477636
0.2474153965630285 InChI=1S/C13H18O4/c1-6(8(3)14)10-5-11(9(4)15)13(17)12(16)7(10)2/h5-6,8,14,16-17H,1-4H3 1572.0;1672.0;1584.0;1572.0 2 81.0708:[C]([C])c([c])[c][C];95.0493:[C]([C])[c]c([C])[c][O];95.0853:[C]([C])([C][C])[c][c][C];107.05:[c]([C])[c][c][c]C([C])=O 238.120509056 CNP0429850 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;95.0853:[C7H10]+H+;107.05:[C7H7O]+ UHFFFAOYSA IFEDSIVJGZVVOS 32.8163056170435 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2 4 28 951 951_CNP0429850 0.5182902450659077
0.2415616495508895 InChI=1S/C13H18O4/c1-8(2)6-9-10(14)7-11(15-3)13(17-5)12(9)16-4/h6-7,14H,1-5H3 1784.0;1584.0;1324.0;1584.0 2 81.0708:C([C])([C])=[C][c][c];91.0544:C([C])([C])=[C][c][c][c];95.0493:C([C])([C])=[C][c][c][O];107.05:C([C])([C])=[C]c([c][O])[c] 238.120509056 CNP0400570 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA WFAJYEPIRPEAOT 32.039885258311806 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0400570 0.5484893968510102
0.2260768403400499 InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3 2167.0;896.0;696.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c][c][c]c([C])c1[O] 238.120509056 CNP0170608 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H6O]+H+ UHFFFAOYSA MVXOAXKXHPEDBB 29.986034776314533 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0170608 0.49921443280716815
0.2046295800171683 InChI=1S/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3 1672.0;1572.0;808.0 2 81.0708:[c][c]c([C][C])[c];95.0493:[c]([c][c][C])[c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0299021 C13H18O4 81.0708:[C6H7+H]+H+;95.0493:[C6H7O]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA GFAGDEMAMZYNAI 27.14134580715138 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0299021 0.5733586954860532
0.1924893651581623 InChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-9H,4-6H2,1-3H3 1504.0;1404.0;1516.0 2 81.0708:[C]([C])([C])[C]([C])[C];95.0853:[C]([C][C]([C])[C])[C][C];123.1165:[C]([C][C][C]([C])[C])[C]([C])[C] 238.120509056 CNP0221301 C13H18O4 81.0708:[C6H10-H]+;95.0853:[C7H11]+;123.1165:[C9H16-H]+ UHFFFAOYSA BOGWRXDLEWNHCD 25.53111052428684 81.0708_106.9;95.0853_225.4;123.1165_106.9 3 28 951 951_CNP0221301 0.42486516623570475
0.1919419312980141 InChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3 1068.0;1168.0;1528.0 2 81.0708:[C]([C])=[C][C][C][C];95.0493:[C]([C])=[C][C]([C][C])[O];107.05:[C]([C])=[C][C][C][C][C]=O 238.120509056 CNP0210915 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;107.05:[C7H8O-H]+ UHFFFAOYSA HYIOVPCFUNFYCR 25.458500827763103 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0210915 0.4493068872463103
0.1908359073739639 InChI=1S/C13H18O4/c1-13(2,16)11(14)5-8-3-4-9-6-17-7-10(9)12(8)15/h3-4,11,14-16H,5-7H2,1-2H3 2144.0;1224.0;1144.0 2 81.0708:[c]([c])c([C])[c][C];95.0493:[c]([c])c1[C]O[C][c]1;107.05:[c]1[c]c([C])c([c][c]1)[O] 238.120509056 CNP0175586 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H6O]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA KHUWXIUITJIHAU 25.31180171519535 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0175586 0.46038215534216903
0.1908233069851965 InChI=1S/C13H18O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-7,11-12,14-16H,1-3H3 1784.0;1324.0;1156.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c][c]c([c])[C]([C])[O];107.05:[c]1[c]c([c][c][c]1)[C][O] 238.120509056 CNP0414716 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H8O-H]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA RNNNVOIAPLFKAW 25.31013044406821 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0414716 0.4819594104101891
0.1900639355369756 InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)12(16)7-13(2,3)17/h4-6,8,14-15,17H,7H2,1-3H3 1784.0;896.0;1584.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]([c]c([c])[C][C])[c][O] 238.120509056 CNP0281586 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H7O]+ UHFFFAOYSA HOGODXDDFLHTIP 25.20941009332269 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0281586 0.49385620178612966
0.1872590114901963 InChI=1S/C13H18O4/c1-9(14)12(15)7-6-10-4-3-5-13(16)11(10)8-17-2/h3-7,9,12,14-16H,8H2,1-2H3 896.0;808.0 2 95.0493:[c]1[c][c]c([c][c]1)[O];107.05:[c]1[c][c]c(c([C])[c]1)[O] 238.120509056 CNP0356612 C13H18O4 95.0493:[C6H4O+2H]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA OACLBOXVALMZFJ 24.837374860146497 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0356612 0.453526043128656
0.1867976568142698 InChI=1S/C13H18O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h7-8,14,16-17H,2-6H2,1H3 908.0;808.0 2 95.0493:[C]([C][C][C])[C][C]=O;107.05:c1([C])[c][c]c([c][c]1)[O] 238.120509056 CNP0248505 C13H18O4 95.0493:[C6H9O-2H]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA KLBWXKFWQHALGU 24.7761824030344 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0248505 0.4986337710979068
0.1779498039018653 InChI=1S/C13H18O4/c1-15-11-9-13(17-3)12(16-2)8-10(11)6-4-5-7-14/h4,6,8-9,14H,5,7H2,1-3H3 1784.0;1324.0;1572.0 2 81.0708:[C]([C]=[C][c][c])[C];95.0493:[C]([C]=[C][c][c])[C][O];107.05:[C](=[C])c([c])c([c])O[C] 238.120509056 CNP0276437 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA DTSLBABWMRJFAX 23.6026343972855 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0276437 0.4917667960861629
0.1700735122500776 InChI=1S/C13H18O4/c1-8(9(2)14)13(17-4)10-5-6-11(15)12(7-10)16-3/h5-8,13,15H,1-4H3 1572.0;808.0 2 95.0493:[c][c]c([c])[C]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0345373 C13H18O4 95.0493:[C6H7O]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA WLUGKAVAULDYKC 22.557950850648627 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0345373 0.5558680771036305
0.1700735122500776 InChI=1S/C13H18O4/c1-15-11(9-14)6-4-10-5-7-12(16-2)13(8-10)17-3/h4-8,11,14H,9H2,1-3H3 1572.0;808.0 2 95.0493:[c][c][c][c][c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0414576 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA OBQHHHUWNROFCO 22.557950850648627 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0414576 0.4732411343799227
0.1668609275432209 InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12) 1291.0;1423.0 2 107.0006:[C]1([C]=N[N][C]=N1)[C][O];148.07:[C]12C(=N[N][C]=N1)N([C])[C]N2[C] 238.117823688 CNP0289805 C9H14N6O2 107.0006:[C4H3N3O-2H]+;148.07:[C6H8N5-2H]+ UHFFFAOYSA AGJSDQWGIXMIND 22.131844945254848 107.0006_95.3;148.07_92.9 2 28 951 951_CNP0289805 0.3819234778182833
0.1444309017376867 InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5-6,8-9H,7H2,1-4H3 1324.0;1572.0 2 95.0493:[C](=[C][C]O[C])[c][c];107.05:[C](=[C])c([c])[c][c]O[C] 238.120509056 CNP0311221 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA VPDGBDIZPWZPNE 19.15680542848384 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0311221 0.48054746589185365
0.1441353941873533 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 1324.0;1584.0 2 95.0493:[C](=[C])[C][c][c]O[C];107.05:[C](=[C])[C][c][c][c]O[C] 238.120509056 CNP0122314 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA HRAXJWRHSUTMCS 19.11761034920179 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0122314 0.5007319283244389
0.1441353941873533 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6-8H,1-5H3 1324.0;1584.0 2 95.0493:[C]([C])=[C][c][c]O[C];107.05:[C]([C])=[C][c][c][c]O[C] 238.120509056 CNP0252563 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA UZGCZTNAMZBYID 19.11761034920179 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0252563 0.49432969519148545
0.1391567829393575 InChI=1S/C13H18O4/c1-7(2)12(15)11-9(14)6-10(16-4)8(3)13(11)17-5/h6-7,14H,1-5H3 1584.0;1584.0 2 95.0493:c([C])([c][c])[c]O[C];107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0175875 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA YIQOFYKWUSYQAJ 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0175875 0.5527563920388061
0.1391567829393575 InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3 1584.0;1584.0 2 95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0232411 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA FEPANGQIGHBDFZ 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0232411 0.5527563920388061
0.1391567829393575 InChI=1S/C13H18O4/c1-8(2)13(14)12-10(16-4)6-9(15-3)7-11(12)17-5/h6-8H,1-5H3 1584.0;1584.0 2 95.0493:[C]([C])([C])C([c][c])=O;107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0352818 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA SFPOBVXEFQAMIK 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0352818 0.563609635984556
0.1368159711251811 InChI=1S/C13H18O4/c1-6(2)10(14)9-11(15)7(3)13(17-5)8(4)12(9)16/h6,15-16H,1-5H3 1584.0;1684.0 2 95.0493:[c]([C])[c]c([C])[c][O];107.05:[c]([C])c(c([C])[c])O[C] 238.120509056 CNP0189872 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA HJCKGGNXLQCBHK 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0189872 0.550096171369981
0.1368159711251811 InChI=1S/C13H18O4/c1-5-6-9(14)10-12(16)7(2)11(15)8(3)13(10)17-4/h15-16H,5-6H2,1-4H3 1584.0;1684.0 2 95.0493:[c]([C])c(c([C])[c])[O];107.05:[c]([C])[c]c([C])[c]O[C] 238.120509056 CNP0276554 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA VZFPFEZQTVOUFR 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0276554 0.548132133351352
0.1368159711251811 InChI=1S/C13H18O4/c1-6(2)10(14)9-12(16)7(3)11(15)8(4)13(9)17-5/h6,15-16H,1-5H3 1584.0;1684.0 2 95.0493:[c]([C])c(c([C])[c])[O];107.05:[c]([C])[c]c([C])[c]O[C] 238.120509056 CNP0372039 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA XSRVOTDOTHTRED 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0372039 0.5490740656481702
0.0 InChI=1S/C13H18O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h4,15-16H,5-7H2,1-3H3 2 238.120509056 CNP0423204 C13H18O4 UHFFFAOYSA PNXUETLHHILYAC 0.0 0 28 951 951_CNP0423204 0.37377513951193037
1.0 InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3 696.0;796.0;1044.0;1044.0;1244.0;1044.0;1056.0;1044.0;696.0;1244.0;1044.0;1320.0;1244.0;1044.0;1320.0;1144.0;960.0;1244.0;1144.0;1244.0;1144.0;708.0;796.0;808.0;908.0;908.0;448.0;1244.0;448.0;1320.0;448.0;796.0 2 41.0387:[C]([C])=[C];55.054:[C]([C])([C])[C];67.0539:C([C])(=[C])[C][C];69.0695:[C]([C])[C]([C])[C];79.0541:[C][C][C]C([C])=[C];81.0696:[C][C][C]C([C])=[C];83.0486:[C]([C])=[C][C]([C])[O];83.0845:[C]([C])C([C])([C])[C];87.0458:[C]([C])=[C][C]([O])[O];93.07:C([C])(=[C])[C][C]([C])[C];95.0854:C([C])(=[C])[C][C]([C])[C];97.0648:[C]([C])([C])[C][C]([C])[O];107.0854:C([C])(=[C])[C]([C])[C]([C])[C];109.1012:C([C])(=[C])[C]([C])[C]([C])[C];111.0808:[C]([C][C][C][C])[C]([C])[O];111.1166:C([C])(=[C])[C]([C])[C]([C])[C];115.0759:[C]([C])([C])[C]C([C])([O])[O];121.1014:C([C])(=[C])[C]([C])C([C])([C])[C];125.1331:C([C])(=[C])[C]([C])C([C])([C])[C];135.1169:[C][C][C](C([C])=[C])C([C])([C])[C];136.1199:[C][C][C](C([C])=[C])C([C])([C])[C];151.1105:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];153.0898:[C]1=[C]C([C]C([C])([C])[C]1[C])([O])[O];153.1279:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];154.1299:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];163.1118:[C][C][C]1C([C])=[C][C]([C]C1([C])[C])[O];171.1367:C1([C])=[C]C([C]C([C])([C])[C]1[C])([O])[O];181.1221:[C]([C][C]([C]=[C])C([C])([C])[C])C([C])([O])[O];185.1548:[C][C][C]1C([C])=[C]C([C]C1([C])[C])([O])[O];199.1328:[C]([C][C]C([C])([C])[C]C([C])([O])[O])[C]([C])[O];231.1593:[C]([C][C]1[C]=[C]C([C]C1([C])[C])([O])[O])C([C])([O])[O];232.1632:[C]([C][C](C([C])=[C][C]([O])[O])[C]([C])[C])C([C])([O])[O] 244.167459248 CNP0103338 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H9]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;93.07:[C7H11-2H]+;95.0854:[C7H11]+;97.0648:[C6H9O]+;107.0854:[C8H13-2H]+;109.1012:[C8H13]+;111.0808:[C7H11O]+;111.1166:[C8H13+H]+H+;115.0759:[C6H11O2]+;121.1014:[C9H15-2H]+;125.1331:[C9H15+H]+H+;135.1169:[C10H17-2H]+;136.1199:[C10H17-H]+;151.1105:[C10H15O]+;153.0898:[C9H14O2-H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H15O+2H]+H+;163.1118:[C11H17O-2H]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA APOIUMVPTCBLQD 527.2166676258146 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;93.07_224.8;95.0854_158.2;97.0648_291.4;107.0854_141.5;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0759_44.1;121.1014_141.5;125.1331_56.6;135.1169_999.0;136.1199_124.9;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;163.1118_149.9;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 32 51 953 953_CNP0103338 0.39281996166041244
0.8185071505249992 InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16) 1056.0;708.0;1156.0;1056.0;908.0;1068.0;708.0;708.0;1168.0;696.0;1168.0;1168.0;1068.0;808.0;708.0;1068.0;1244.0;908.0;708.0;708.0;708.0;348.0;896.0;796.0;808.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C][C][C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C])([C][C])[C]=O;83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])([C])C(=O)[O];95.0854:[C]([C])[C][C][C]([C])[C];97.0648:[C]1[C][C]O[C]1[C][C];109.1012:[C]([C])[C][C][C]([C])[C][C];111.0808:[C]([C])[C][C][C]([C])[C][O];111.1166:[C]([C])[C][C][C]([C])[C][C];115.0393:[C]([C])([C]([C])[O])C(=O)[O];115.0759:[C]([C])[C][C]([C])C(=O)[O];125.1331:[C]([C])[C][C][C]([C])[C][C][C];141.0528:[C]([C])[C]O[C][C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;153.0898:[C]1[C][C]([C][C])O[C]1[C]([C])[C]=O;153.1279:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;154.1299:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;171.1367:[C]([C])[C][C]([C]([C])[C]1[C][C][C]O1)[O];181.1221:[C]([C])[C]([C]([C])[C]1[C][C][C]([C][C])O1)[O];185.1548:[C]([C])[C]([C]([C])[C]1[C][C][C]([C][C])O1)[O];199.1328:[C]1[C][C]([C]([C])[C][C])O[C]1[C]([C])C(=O)[O];231.1593:[C]([C])[C]([C]([C])[C]1[C][C][C]([C]([C])C(=O)[O])O1)[O];232.1632:[C]([C])[C][C]([C]([C])[C]O[C]([C])[C]([C])C(=O)[O])[O] 244.167459248 CNP0131196 C13H24O4 41.0387:[C3H5]+;55.054:[C4H6]+H+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H9O]+;109.1012:[C8H14-H]+;111.0808:[C7H12O-H]+;111.1166:[C8H14]+H+;115.0393:[C5H8O3-H]+;115.0759:[C6H10O2]+H+;125.1331:[C9H16]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H12O2]+H+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA PHBJNSWUIXMFPC 431.5306123276911 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 27 51 953 953_CNP0131196 0.643187418140428
0.7838708763459877 InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3 708.0;708.0;908.0;1268.0;1168.0;708.0;1056.0;708.0;1168.0;796.0;1068.0;348.0;696.0;820.0;920.0;1168.0;360.0;796.0;448.0;796.0;796.0;1056.0;696.0;808.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]1[C][C]([C])O[C]1;83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])C(=O)O[C];95.0854:[C]([C])[C][C][C][C][C];97.0648:[C]1[C][C]O[C]1[C][C];111.0808:[C]1[C][C]([C])O[C]1[C][C];115.0393:[C]([C])([C][O])C(=O)O[C];115.0759:[C]1[C][C]([C][C][O])O[C]1;141.0528:[C]1[C][C]O[C]1[C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;153.0898:[C]([C])OC([C]([C])[C][C][C][C])=O;153.1279:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;154.1299:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;171.1367:[C]([C])[C]([C][C]1[C][C][C]([C][C])O1)[O];181.1221:[C]([C])[C][C][C]1[C][C][C]([C]([C])[C]=O)O1;185.1548:[C]([C])[C][C][C]1[C][C][C]([C]([C])[C]=O)O1;199.1328:[C]([C])[C]([C][C]1[C][C][C]([C]([C])[C]=O)O1)[O];231.1593:[C]([C])OC([C]([C])[C]1[C][C][C]([C][C]([C])[O])O1)=O;232.1632:[C]([C])[C]([C][C]O[C]([C])[C]([C])C(=O)O[C][C])[O] 244.167459248 CNP0352000 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H7]+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H10]+H+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H7O3]+;115.0759:[C6H10O2]+H+;141.0528:[C7H10O3-H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H18O2-H]+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA KJHMFBXSFYEECB 413.2697912760586 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0352000 0.6113908429635032
0.7748267722567074 InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3 808.0;808.0;908.0;1156.0;1256.0;708.0;1056.0;708.0;1256.0;1244.0;1056.0;348.0;696.0;820.0;1268.0;920.0;360.0;796.0;448.0;796.0;1256.0;796.0;908.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];83.0486:[C]([C])[C]([C][C])[O];83.0845:[C]([C])[C][C]([C])[C];87.0458:[C]([C])C(=O)O[C];95.0854:[C][C][C][C][C]([C])[C];97.0648:[C]1[C][C][C][C]([C])O1;111.0808:[C][C][C]([C])[C]([C][C])[O];115.0393:[C]([C])([C][O])C(=O)O[C];115.0759:[C]([C])OC([C]([C])[C])=O;141.0528:[C]([C])([C]([C][C])[O])C(=O)O[C];151.1105:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];153.0898:[C]([C])OC([C]([C])[C][C]([C])[C])=O;153.1279:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];154.1299:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];171.1367:[C]1[C][C]([C]C([C])([C])O1)[C]([C][C])[O];181.1221:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C]=O;185.1548:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C]=O;199.1328:[C]1[C][C]([C]C([C])([C])O1)[C]([C]([C])[C]=O)[O];231.1593:[C]1[C][C]([C]C([C])([C])O1)[C]([C]([C])C(=O)O[C])[O];232.1632:[C]([C])OC([C]([C])[C]([C][C]C([C])([C])O[C])[O])=O 244.167459248 CNP0191183 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;111.0808:[C7H13O-2H]+;115.0393:[C5H8O3-H]+;115.0759:[C6H8O2+2H]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H14O2-H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H18O2-H]+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA FZFOOMUZELIHDR 408.5015888564472 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0191183 0.6249510648823062
0.772606842341387 InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3 796.0;796.0;1291.0;796.0;1291.0;796.0;796.0;808.0;1291.0;796.0;1291.0;796.0;1091.0;808.0;808.0;1091.0;808.0;908.0;708.0;808.0;348.0;908.0;348.0;808.0;448.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C][C][C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C])([C][C]=O)[O];95.0854:[C]([C][C])[C][C][C][C];97.0648:[C]([C][C])[C][C][C]=O;109.1012:[C]([C][C][C])[C][C][C][C];111.0808:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C][C][C])[C][C][C][C];115.0393:[C]([C])[C]([C]C(=O)[O])[O];115.0759:[C]([C])[C][C]([C][C]=O)[O];125.1331:[C]([C][C][C][C])[C][C][C][C];151.1105:[C]([C][C][C][C][C])[C][C]C([C])=O;153.0898:[C][C][C][C][C][C][C]C(=O)O[C];153.1279:[C]([C][C][C][C][C])[C][C]C([C])=O;154.1299:[C]([C][C][C][C][C])[C][C]C([C])=O;171.1367:[C]([C][C][C][C][C][O])[C][C]C([C])=O;181.1221:[C]([C][C][C][C][C][C]C(=O)O[C])[C][C];185.1548:[C]([C][C][C][C][C]([C])[O])[C][C]C([C])=O;199.1328:[C]([C][C][C][C][C]([C][C]=O)[O])[C][C][C]=O;231.1593:[C]([C][C][C][C][C]([C]C(=O)O[C])[O])[C][C][C]=O 244.167459248 CNP0281589 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H10-H]+;81.0696:[C6H11-2H]+;83.0486:[C5H8O-H]+;83.0845:[C6H12-H]+;87.0458:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;109.1012:[C8H15-2H]+;111.0808:[C7H12O-H]+;111.1166:[C8H15]+;115.0393:[C5H8O3-H]+;115.0759:[C6H9O2+H]+H+;125.1331:[C9H17]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA HIVPYRXMOMQRRU 407.33120480412913 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 25 51 953 953_CNP0281589 0.9563243908832437
0.7620632188351723 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3 796.0;796.0;796.0;1244.0;796.0;896.0;1244.0;808.0;1244.0;708.0;348.0;1056.0;1056.0;1256.0;696.0;1168.0;1256.0;1068.0;1168.0;708.0;1168.0;708.0;796.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C]([C][C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]1[C][C]C(=O)O1;97.0648:[C]([C])[C][C]([C][C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.0808:[C]([C][C])[C][C]([C][C])[O];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C][C]C(=O)O1)[C][O];115.0759:[C]([C][C][C]([C])[O])[C][O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];136.1199:[C]([C][C][C]([C])[C])[C][C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C][C][C]=O;154.1299:[C]([C][C][C]([C])[C])[C][C][C][C]=O;171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C][C]([C])C(=O)[O];185.1548:[C]([C][C][C]([C])[C])[C][C]([C]([C])[C]=O)[O];199.1328:[C]([C][C][C][C])[C][C]([C]1[C][C]OC1=O)[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C][C]([C][O])OC1=O)[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C][C][O])[O] 244.167459248 CNP0247654 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.0808:[C7H13O-2H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;136.1199:[C10H18-2H]+;141.0528:[C7H9O3]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H20O2]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA VPZJYBYUQWBRKZ 401.77243075448143 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;136.1199_124.9;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 25 51 953 953_CNP0247654 0.5200436791055958
0.7453412676130655 InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3 796.0;796.0;708.0;796.0;1044.0;808.0;1056.0;908.0;1244.0;1044.0;1044.0;1056.0;448.0;712.0;708.0;1256.0;348.0;1044.0;448.0;796.0;1044.0;1144.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C](=[C])[C]([C])[C];69.0695:[C][C][C]([C])[C];79.0541:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0486:[C](=[C])C([C])([C])[O];83.0845:[C]([C][C]([C])[C])[C];87.0458:[C]([C])([C]([C])[O])[O];97.0648:[C]([C]=[C][C]([C])[C])[O];111.0808:C(=[C])([C]([C])[C])[C]([C])[O];115.0759:[C]([C]C([C])([C]=[C])[O])[O];141.0528:[C]([C]=[C]C([C])([C])[O])([C][O])[O];151.1105:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];153.0898:[C]1([C][C]([C])C(=[C])C([C])([C]1)[O])[O];153.1279:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];154.1299:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];171.1367:[C]1([C]C([C])([C])C(=[C])C([C])([C]1)[O])[O];181.1221:[C]1[C]C([C])([C])C(=[C][C][O])C([C])([C]1)[O];185.1548:[C]([C])[C]([C]=C(C([C])([C])[C])[C]([C])[O])[O];199.1328:[C]1([C]C([C])([C])C(=[C][C][O])C([C])([C]1)[O])[O];231.1593:[C]1([C]C([C])([C])C(=[C][C]([C][O])[O])C([C])([C]1)[O])[O];232.1632:[C]([C])([C]([C]=C([C]([C])[C])C([C])([C][C][O])[O])[O])[O] 244.167459248 CNP0103276 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H8]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H7O]+;83.0845:[C6H10]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0759:[C6H9O2+H]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H15O]+;153.0898:[C9H14O2-H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H15O+2H]+H+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA GCQCPDARGFUABN 392.9563393549609 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0103276 0.3327332933575399
0.7294020938995078 InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3 796.0;796.0;1068.0;1256.0;796.0;1168.0;1144.0;1244.0;796.0;708.0;896.0;1156.0;796.0;796.0;1244.0;448.0;808.0;808.0;1244.0;708.0;348.0;1044.0;1056.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C])[C][C][C][C];87.0458:[C]1[C]OC([C]1)=O;97.0648:[C]([C])[C][C][C]([C])[O];109.1012:[C]([C])[C][C][C][C][C][C];111.0808:[C]([C])[C][C][C][C]([C])[O];111.1166:[C]([C])[C][C][C][C][C][C];115.0393:[C]1([C][O])[C]OC([C]1)=O;115.0759:[C]([C])[C]([C][C][C][O])[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C])[C][C][C][C][C][C][C][C]=O;153.0898:[C]([C])[C][C][C][C][C]([C][C]=O)[O];153.1279:[C]([C])[C][C][C][C][C][C][C][C]=O;154.1299:[C]([C])[C][C][C][C][C][C]([C][C])[O];171.1367:[C]([C])[C][C][C][C][C][C]([C][C]=O)[O];181.1221:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C];185.1548:[C]([C])[C][C][C][C][C][C]([C][C][C][O])[O];199.1328:[C]([C])[C][C][C][C][C][C]([C]C(=O)O[C])[O];231.1593:[C]([C])[C][C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O];232.1632:[C]([C])[C][C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 244.167459248 CNP0169634 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.0808:[C7H13O-2H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H19O-H]+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA MIVWVMMAZAALNA 384.5529413049901 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0169634 0.5890913960355475
0.7289435964442211 InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3 796.0;808.0;1056.0;1056.0;1244.0;1044.0;796.0;1144.0;796.0;1056.0;1256.0;1056.0;1156.0;1044.0;796.0;1244.0;1056.0;908.0;1056.0;1156.0;696.0;708.0;348.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]=[C][C][C];67.0539:[C](=[C][C][C])[C];69.0695:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0486:[C](=[C][C]([C])[O])[C];83.0845:[C](=[C])[C][C]([C])[C];87.0458:[C]([C])([C]([C])[O])[O];97.0648:[C]([C][C][O])[C]([C])[C];105.07:[C](=[C][C][C])[C][C]([C])[C];107.0854:[C](=[C][C][C])[C][C]([C])[C];109.1012:[C](=[C][C][C])[C][C]([C])[C];111.0808:[C](=[C][C][O])[C][C]([C])[C];115.0759:[C]([C][C][O])([C]([C])[C])[O];141.0528:[C](=[C][C][O])[C]C([C])([C][O])[O];151.1105:[C](=[C][C][C])[C]([C]([C])[C])[C]([C])[O];153.0898:[C]1[C][C](C([C])([C]C1([C])[C])[O])[O];153.1279:[C](=[C][C][C])[C]C([C])([C])[C]([C])[O];154.1299:[C](=[C][C][C])[C]C([C])([C])[C]([C])[O];171.1367:[C](=[C][C]([C])[O])[C]C([C])([C])[C]([C])[O];181.1221:[C](=[C])[C]1C([C])([C])[C][C][C](C1([C])[O])[O];199.1328:[C](=[C])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O];231.1593:[C](=[C][C][O])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])[C](C([C])([C])[C][O])C([C])([C][O])[O] 244.167459248 CNP0249497 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H5+H]+H+;67.0539:[C5H6]+H+;69.0695:[C5H8]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;83.0845:[C6H9+H]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;105.07:[C8H11-2H]+;107.0854:[C8H11]+;109.1012:[C8H11+H]+H+;111.0808:[C7H11O]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H14O]+H+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA SLETUNZSOAVNDN 384.3112138044988 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;105.07_35.8;107.0854_141.5;109.1012_108.2;111.0808_91.6;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;199.1328_80.8;231.1593_233.1;232.1632_37.5 25 51 953 953_CNP0249497 0.3367768484395578
0.7285233390969978 InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3 696.0;908.0;708.0;908.0;708.0;708.0;708.0;708.0;1072.0;796.0;972.0;348.0;348.0;908.0;348.0;708.0;796.0;808.0;448.0;796.0;808.0;696.0;808.0 2 41.0387:[C][C]=[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C]=[C])[C]([C])[O];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])C(=O)O[C];93.07:[C]([C])[C][C][C][C]=[C];95.0854:[C]([C])[C][C][C][C]=[C];97.0648:[C]([C])[C]([C][C]=[C])[O];111.0808:[C][C]=[C][C]([C][C][C])[O];115.0393:[C]([C][C]C(=O)[O])[C][O];115.0759:[C]([C]=[C][C][O])[C]([C])[O];141.0528:[C](=[C])[C]([C][C][C]C(=O)[O])[O];151.1105:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];153.0898:[C][C]=[C][C][C][C][C]C(=O)O[C];153.1279:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];154.1299:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];171.1367:[C]([C])[C][C]([C][C]=[C][C]([C][C])[O])[O];185.1548:[C]([C])[C][C]([C][C]=[C][C]([C][C][C])[O])[O];199.1328:[C]([C])[C]([C][C]=[C][C]([C][C][C][C]=O)[O])[O];231.1593:[C]([C])[C]([C][C]=[C][C]([C][C][C]C(=O)O[C])[O])[O] 244.167459248 CNP0102423 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H6]+H+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H10]+H+;87.0458:[C4H7O2]+;93.07:[C7H11-2H]+;95.0854:[C7H11]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H8O3-H]+;115.0759:[C6H10O2]+H+;141.0528:[C7H10O3-H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H12O2]+H+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA SLUGLMGEKXEJJI 384.08964712635054 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;93.07_224.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1 23 51 953 953_CNP0102423 0.4425353250906422
0.7256608523827186 InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3 696.0;708.0;708.0;908.0;708.0;1072.0;972.0;908.0;796.0;708.0;696.0;448.0;708.0;348.0;908.0;348.0;796.0;448.0;796.0;708.0;1191.0;808.0 2 41.0387:[C][C]=[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C][C])[C][C][C];83.0486:[C]([C]=[C])[C]([C])[O];83.0845:[C]([C][C])[C][C][C];87.0458:[C](=[C])C(=O)O[C];95.0854:[C]([C][C][C])[C][C][C];97.0648:[C]([C])[C]([C][C]=[C])[O];111.0808:[C]([C])[C][C]([C][C]=[C])[O];115.0393:[C]([C]=[C]C(=O)[O])[C][O];115.0759:[C]([C]=[C][C]O[C])[C][O];141.0528:[C]([C])[C]([C][C]=[C]C(=O)[O])[O];153.0898:[C]([C])[C][C][C][C]=[C]C(=O)O[C];153.1279:[C]([C][C][C][C]([C][C])[O])[C][C][C];154.1299:[C]([C][C][C][C]([C][C])[O])[C][C][C];171.1367:[C]([C][C][C][C]([C][C]=[C])[O])[C][C][O];181.1221:[C]([C][C][C][C][C][C]=[C]C(=O)O[C])[C];185.1548:[C]([C][C][C][C]([C][C]=[C])[O])[C][C]([C])[O];199.1328:[C]([C][C][C][C]([C][C]=[C]C(=O)O[C])[O])[C];231.1593:[C]([C][C][C][C]([C][C]=[C]C(=O)O[C])[O])[C][C][O] 244.167459248 CNP0436213 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H7]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H8O-H]+;83.0845:[C6H11]+;87.0458:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H6O3]+H+;115.0759:[C6H9O2+H]+H+;141.0528:[C7H10O3-H]+;153.0898:[C9H13O2]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA YMVOPCVZPBIGSM 382.580496419725 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 22 51 953 953_CNP0436213 0.3615582131506515
0.7166893932798608 InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3 796.0;796.0;1068.0;1256.0;796.0;1156.0;1056.0;1244.0;796.0;708.0;1044.0;1068.0;796.0;796.0;1244.0;448.0;808.0;808.0;708.0;348.0;1044.0;1056.0;708.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C][O])[C]O[C];97.0648:[C]([C][C])[C][C]([C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C]OC([C]1)=O)O[C];115.0759:[C]([C])[C]([C][C]O[C])[O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];154.1299:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C]([C]([C])[C]=O)[O];185.1548:[C]([C][C][C]([C])[C])[C][C]([C][C]O[C])[O];199.1328:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C])[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C]([C]OC1=O)O[C])[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]([C]O[C])C(=O)[O])[O] 244.167459248 CNP0339550 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;181.1221:[C11H17O2]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA KZBUUDBZBXMITR 377.8505936477751 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0339550 0.4659020655026648
0.7138569895284044 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3 796.0;796.0;1068.0;1256.0;796.0;1168.0;1144.0;1244.0;796.0;708.0;896.0;1156.0;796.0;796.0;1244.0;448.0;808.0;808.0;708.0;348.0;1044.0;1056.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]1[C]OC([C]1)=O;97.0648:[C]([C][C])[C][C]([C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C][O])[C]OC([C]1)=O;115.0759:[C]([C])[C]([C][C][C][O])[O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C][C][C]=O;154.1299:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C][C]C(=O)O[C];185.1548:[C]([C][C][C]([C])[C])[C][C]([C][C][C][O])[O];199.1328:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C])[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C]([C][O])[C]OC1=O)[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]([C][C][O])C(=O)[O])[O] 244.167459248 CNP0198454 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H19O-H]+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA XRKZVXDFKCVICZ 376.35730318056136 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0198454 0.5862693313724977
0.7121952267238397 InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 796.0;796.0;908.0;796.0;708.0;708.0;708.0;796.0;348.0;348.0;720.0;348.0;708.0;720.0;460.0;708.0;796.0;348.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C][C][C][C][C][C];87.0458:[C]([C])C(=O)O[C];97.0648:[C]([C])[C][C][C][C]=O;111.0808:[C][C][C][C][C][C][C]=O;111.1166:[C]([C][C][C][C][C])[C][C];115.0759:[C]([C])[C][C]C(=O)O[C];125.1331:[C]([C][C][C][C][C])[C][C][C];151.1105:[C]([C][C][C][C][C][C]=O)[C][C][C];153.1279:[C]([C][C][C][C][C][C]=O)[C][C][C];154.1299:[C]([C][C][C][C][C][C]=O)[C][C][C];171.1367:[C]([C][C][C][C][C]C(=O)O[C])[C][C];181.1221:[C]([C][C][C][C][C][C]=O)[C][C][C][C]=O;185.1548:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C];199.1328:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]=O;231.1593:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C]C(=O)[O] 244.167459248 CNP0276425 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H7O]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;111.1166:[C8H16-H]+;115.0759:[C6H11O2]+;125.1331:[C9H18-H]+;151.1105:[C10H17O-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H16O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H18O3]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA LADJFIHHYMBJHB 375.4811941323543 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;111.1166_116.6;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 19 51 953 953_CNP0276425 1.0
0.7082439900961114 InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) 696.0;796.0;908.0;896.0;796.0;708.0;708.0;796.0;348.0;348.0;896.0;348.0;808.0;448.0;896.0;696.0;696.0;696.0;708.0 2 41.0387:[C][C][C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C][C][C]C(=O)[O];109.1012:[C]([C])[C][C][C][C][C][C];111.1166:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C][C][C]=O)[C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C][C][C][C]([C])[C]=O;153.0898:[C]([C])[C][C][C]([C][C][C])C(=O)[O];153.1279:[C]([C])[C][C][C][C][C][C]([C])[C]=O;154.1299:[C]([C])[C][C][C][C][C][C]([C])[C]=O;171.1367:[C]([C])[C][C][C][C][C][C]([C])C(=O)[O];181.1221:[C]([C])[C][C][C][C][C]([C][C][C])C(=O)[O];185.1548:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];199.1328:[C]([C])[C][C][C][C]([C][C][C][C]=O)C(=O)[O];231.1593:[C]([C])[C][C][C][C][C]([C][C][C]C(=O)[O])C(=O)[O] 244.167459248 CNP0004933 C13H24O4 41.0387:[C3H5]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;109.1012:[C8H15-2H]+;111.1166:[C8H15]+;115.0759:[C6H10O2]+H+;125.1331:[C9H17]+;141.0528:[C7H9O3]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA BXXCVHNCCFZMSE 373.3980363244823 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0845_64.1;87.0458_35.8;109.1012_108.2;111.1166_116.6;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 19 51 953 953_CNP0004933 0.69316096800982
0.7054149111335504 InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3 796.0;796.0;1156.0;908.0;1056.0;1056.0;1156.0;1156.0;1044.0;696.0;796.0;708.0;696.0;348.0;1044.0;448.0;796.0;1044.0;1244.0;796.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];83.0486:[C](=[C])[C]([C][C])[O];87.0458:[C]([C])[C]([C][O])[O];97.0648:[C](=[C])[C]([C]([C])[C])[O];111.0808:[C](=[C])[C](C([C])([C])[C])[O];115.0393:[C]([C])([C]([C][O])[O])[C][O];115.0759:[C]([C][C]([C])[C])([C][O])[O];141.0528:[C](=[C][C][O])[C]([C]([C])[C][O])[O];151.1105:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];153.0898:[C]1([C])[C]([C][C]C([C])([C])[C]1[O])[O];153.1279:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];154.1299:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];171.1367:[C](=[C][C]([C])[O])C([C][C])([C]([C])[C])[O];181.1221:[C](=[C])C1([C]([C])[C]([C][C]C1([C])[C])[O])[O];185.1548:[C](=[C][C]([C])[O])C([C][C])(C([C])([C])[C])[O];199.1328:[C](=[C])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O];231.1593:[C](=[C][C][O])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])C([C]([C])[C]([C][O])[O])([C]([C])[C])[O] 244.167459248 CNP0261615 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C5H7O]+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H20O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA GOTQJVUEKCNRKB 371.9064987413906 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 21 51 953 953_CNP0261615 0.3322096564315734
0.6830429073505204 InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3 796.0;796.0;1244.0;1256.0;796.0;460.0;1244.0;1256.0;796.0;908.0;1303.0;460.0;808.0;360.0;1256.0;448.0;1244.0;796.0;808.0;796.0;1056.0;1156.0;708.0;1144.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])([C])[C][C];81.0696:[C]([C][C]([C])[C])[C];83.0486:[C]([C])([C])[C][C][O];83.0845:[C]([C])[C][C]([C])[C];95.0854:[C]1[C][C]([C])[C][C][C]1;97.0648:[C]([C])([C])[C]([C])[C][O];109.1012:[C]([C][C]([C])[C])[C][C][C];111.0808:[C]1[C][C]([C])[C][C]([C]1)[O];111.1166:[C]([C][C][C])[C][C]([C])[C];115.0393:[C]([C])[C][C]OC(=O)[O];115.0759:[C]([C])([C])[C][C]O[C]=O;125.1331:[C]1[C][C]([C])[C][C][C]1[C][C];141.0528:[C]([C])([C])[C][C]OC(=O)O[C];153.0898:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;154.1299:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])[O];171.1367:[C]1[C][C]([C])[C][C]([C]1[C][C])O[C]=O;181.1221:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C][O];185.1548:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O;199.1328:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])OC(=O)[O];231.1593:[C]1[C][C]([C])[C][C]([C]1[C][C])OC(=O)O[C][C][O];232.1632:[C]([C][O])OC(=O)O[C]([C][C][C])[C]([C])[C]([C])[C] 244.167459248 CNP0293651 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H10-H]+;81.0696:[C6H11-2H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;95.0854:[C7H12-H]+;97.0648:[C6H11O-2H]+;109.1012:[C8H15-2H]+;111.0808:[C7H12O-H]+;111.1166:[C8H16-H]+;115.0393:[C5H7O3]+;115.0759:[C6H9O2+H]+H+;125.1331:[C9H16]+H+;141.0528:[C7H10O3-H]+;153.0898:[C9H15O2-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H16O2+2H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA JFKCVAZSEWPOIX 360.11160545878937 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;153.0898_60.8;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0293651 0.4074060988959976
0.6663660112549962 InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15) 696.0;696.0;908.0;896.0;696.0;708.0;708.0;896.0;708.0;696.0;348.0;348.0;348.0;896.0;708.0;460.0;896.0;708.0;696.0;348.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C][C][C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C][C][C][C][C][C];87.0458:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C][C])[C];97.0648:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C][C][C])[C][C];111.0808:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C][C][C][C][C])[C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C][C][C][C][C])[C][C][C];151.1105:[C]([C][C][C][C])[C][C][C][C][C]=O;153.1279:[C]([C][C][C][C])[C][C][C][C][C]=O;154.1299:[C]([C][C][C][C])[C][C][C][C][C]=O;171.1367:[C]([C][C][C])[C][C][C][C]C(=O)O[C];185.1548:[C]([C][C][C][C])[C][C][C][C]C(=O)O[C];231.1593:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]C(=O)[O] 244.167459248 CNP0162114 C13H24O4 41.0387:[C3H5]+;55.054:[C4H7]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H7O]+;83.0845:[C6H11]+;87.0458:[C4H7O2]+;95.0854:[C7H13-2H]+;97.0648:[C6H9O]+;109.1012:[C8H15-2H]+;111.0808:[C7H11O]+;111.1166:[C8H15]+;115.0759:[C6H11O2]+;125.1331:[C9H17]+;151.1105:[C10H17O-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA REGGDLIBDASKGE 351.3192678729652 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;231.1593_233.1 21 51 953 953_CNP0162114 0.9916801453099063
0.6651902018490058 InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3 708.0;1056.0;708.0;1168.0;1056.0;1156.0;1056.0;1168.0;1068.0;1056.0;696.0;696.0;348.0;1168.0;1068.0;808.0;448.0;796.0;1068.0;1056.0;708.0;1256.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C]([C])([C])[C][C];69.0695:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0486:[C]([C][C]([C])[C])=O;83.0845:[C][C][C][C]([C])[C];87.0458:[C]([C])C(=O)O[C];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0648:[C]([C])([C]=O)[C]([C])[C];111.0808:[C][C][C]([C]=O)[C]([C])[C];115.0393:C([C][C]([C])[O])(=O)O[C];115.0759:C([C][C]([C])[C])(=O)O[C];141.0528:[C][C][C](C(=O)O[C])[C]([C])[O];153.0898:[C]1[C][C]([C]=O)C([C])([C])O[C]1[C];153.1279:[C]([C])C([C])([C]([C])[C])O[C]([C])[C];154.1299:[C]([C])C([C])([C]([C])[C])O[C]([C])[C];171.1367:[C]1[C][C][C]([C])OC1([C])C([C])([C])[O];185.1548:[C]1[C][C]C([C])([C])OC1([C])C([C])([C])[O];199.1328:[C]1[C][C]([C]=O)[C]([C])OC1([C])C([C])([C])[O];231.1593:[C]1[C][C](C(=O)O[C])[C]([C])OC1([C])C([C])([C])[O];232.1632:C([C]C([C])([C])OC([C])([C])C([C])([C])[O])(=O)O[C] 244.167459248 CNP0191221 C13H24O4 41.0387:[C3H5]+;55.054:[C4H7]+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H8O]+H+;111.0808:[C7H10O]+H+;115.0393:[C5H7O3]+;115.0759:[C6H10O2]+H+;141.0528:[C7H11O3-2H]+;153.0898:[C9H13O2]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA OHUHEQCNAGNRAL 350.6993615561758 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 22 51 953 953_CNP0191221 0.48465517009485043
0.659695699698281 InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3 972.0;808.0;1056.0;908.0;1044.0;1144.0;1256.0;796.0;696.0;796.0;708.0;1256.0;1056.0;1156.0;348.0;1044.0;448.0;796.0;796.0;1244.0;1044.0 2 41.0387:[C]([C])[C];55.054:[C]=[C][C][C];67.0539:[C](=[C])[C][C][C];69.0695:[C](=[C])[C][C][C];83.0486:[C](=[C][C]([C])[O])[C];87.0458:[C]([C])([C][O])[C][O];91.0542:[C](=[C][C][C])[C][C][C];93.07:[C](=[C][C][C])[C][C][C];95.0854:[C](=[C][C][C])[C][C][C];97.0648:[C](=[C][C][O])[C][C][C];111.0808:[C](=[C][C]([C])[O])[C][C][C];115.0393:[C]([C][C]([C][C][O])[O])[O];115.0759:[C]([C])(C([C])([C][O])[C])[O];151.1105:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C];153.0898:[C]1([C])[C]C([C])([C])[C]([C][C]1[O])[O];153.1279:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C];171.1367:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C][O];181.1221:[C](=[C])[C]1[C]([C])[C]([C][C](C1([C])[C])[O])[O];199.1328:[C](=[C])[C]1[C]([C])[C]([C][C](C1([C])[C][O])[O])[O];231.1593:[C](=[C][C][O])[C]1[C]([C])[C]([C][C](C1([C])[C][O])[O])[O];232.1632:[C](=[C][C]([C])[O])[C]([C]([C])[C][O])C([C])([C][O])[C][O] 244.167459248 CNP0223028 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H5+H]+H+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C5H8O-H]+;87.0458:[C4H8O2-H]+;91.0542:[C7H9-2H]+;93.07:[C7H9]+;95.0854:[C7H9+H]+H+;97.0648:[C6H9O]+;111.0808:[C7H12O-H]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H11O2]+;151.1105:[C10H14O]+H+;153.0898:[C9H15O2-2H]+;153.1279:[C10H14O+2H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA LSSSDBQTAUBGLM 347.8025684420078 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;87.0458_35.8;91.0542_199.8;93.07_224.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;151.1105_40.8;153.0898_60.8;153.1279_740.9;171.1367_33.3;181.1221_108.2;199.1328_80.8;231.1593_233.1;232.1632_37.5 21 51 953 953_CNP0223028 0.32884784183670884
0.6531796173880553 InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17) 796.0;796.0;908.0;896.0;796.0;708.0;708.0;796.0;348.0;696.0;896.0;796.0;808.0;448.0;808.0;696.0;696.0;708.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])[C]C(=O)[O];115.0393:[C]([C])([C]C(=O)[O])[C]=O;115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C])[C]([C]([C])[C]=O)C(=O)[O];151.1105:[C]([C])[C][C][C][C][C][C][C][C]=O;153.0898:[C]([C])[C][C][C][C]([C][C])C(=O)[O];153.1279:[C]([C])[C][C][C][C][C][C][C][C]=O;154.1299:[C]([C])[C][C][C][C][C][C][C][C]=O;171.1367:[C]([C])[C][C][C][C][C][C][C]C(=O)[O];181.1221:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];185.1548:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];199.1328:[C]([C])[C][C][C][C][C]([C]([C])[C]=O)C(=O)[O];231.1593:[C]([C])[C][C][C][C][C][C]([C]([C])C(=O)[O])C(=O)[O] 244.167459248 CNP0179461 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0845:[C6H12-H]+;87.0458:[C4H6O2]+H+;115.0393:[C5H5O3+H]+H+;115.0759:[C6H10O2]+H+;125.1331:[C9H17]+;141.0528:[C7H9O3]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA CFXMOECYUQUKMY 344.3671812404351 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0845_64.1;87.0458_35.8;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 18 51 953 953_CNP0179461 0.6667289476117675
0.6404803653859223 InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3 796.0;808.0;1156.0;1068.0;1256.0;1056.0;1056.0;1156.0;1168.0;1044.0;1068.0;696.0;1044.0;1068.0;1156.0;796.0;796.0;448.0;1044.0;1044.0;808.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])([C][C])[C];69.0695:[C]([C])([C][C])[C];81.0696:[C]([C])([C][C])[C][C];83.0486:[C]([C])([C])C([C])=O;83.0845:[C]([C])([C][C])[C][C];87.0458:[C]([C])([C])O[C][O];97.0648:[C]([C])[C]([C])C([C])=O;111.0808:[C]([C])[C]([C])C([C][C])=O;115.0393:[C]([C])O[C]([C][C]=O)[O];115.0759:[C]([C])([C]([C])[O])[C][C][O];141.0528:[C]([C])C([C][C]([O])O[C][C])=O;151.1105:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;153.0898:[C]([C])[C]([C])C([C]([C][C])[C][O])=O;153.1279:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;154.1299:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;171.1367:[C]([C])[C]([C])C([C][C]([C][O])[C][C])=O;181.1221:[C]([C])[C]([C])C([C]([C]([C])[C][C])[C][O])=O;185.1548:[C]([C])([C])C([C][C]([C][O])[C]([C])[C][C])=O;199.1328:[C]([C])[C]([C])C([C][C]([O])O[C]([C])[C][C])=O;231.1593:[C]([C])([C])C([C]1[C]([C][O])[C]([C])[C]([C])O[C]1[O])=O 244.167459248 CNP0083932 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;83.0845:[C6H10]+H+;87.0458:[C4H7O2]+;97.0648:[C6H10O-H]+;111.0808:[C7H11O]+;115.0393:[C5H7O3]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H16O-H]+;153.0898:[C9H13O2]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H17O2]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA NBASOICTCXAKEZ 337.6719239185301 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 22 51 953 953_CNP0083932 0.4485805772686429
0.6173109751960841 InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3 796.0;796.0;820.0;796.0;1291.0;1191.0;808.0;796.0;348.0;348.0;1303.0;1203.0;360.0;808.0;448.0;808.0;348.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C])OC([C])=O;97.0648:[C][C][C][C][C][C]=O;111.0808:[C]([C][C][C][C][C]=O)[C];115.0759:[C]([C])OC([C][C][C])=O;153.0898:[C]([C][C][C][C][C]=O)[C][C][C]=O;153.1279:[C]([C])O[C][C][C][C][C][C][C][C];154.1299:[C]([C])O[C][C][C][C][C][C][C][C];171.1367:[C]([C])OC([C][C][C][C][C][C][C])=O;181.1221:[C]([C])OC([C][C][C][C][C][C][C][C])=O;185.1548:[C]([C])OC([C][C][C][C][C][C][C][C])=O;199.1328:[C]([C])OC([C][C][C][C][C][C][C][C]=O)=O;231.1593:[C]([C])OC([C][C][C][C][C][C][C]C(=O)O[C])=O 244.167459248 CNP0174241 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0759:[C6H11O2]+;153.0898:[C9H14O2-H]+;153.1279:[C10H19O-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA CQMYCPZZIPXILQ 325.4566352317213 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 17 51 953 953_CNP0174241 0.888381200442721
0.553936555499159 InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3 796.0;796.0;908.0;1156.0;1056.0;1156.0;1056.0;1056.0;1144.0;796.0;708.0;1256.0;348.0;1044.0;448.0;796.0;1044.0;1244.0;1044.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];81.0696:[C]([C][C]([C])[C])[C];83.0486:[C](=[C][C][C])[C][O];83.0845:[C]([C][C]([C])[C])[C];87.0458:[C]([C][C]([C])[O])[O];97.0648:[C](=[C])[C]([C]([C])[C])[O];111.0808:[C](=[C])[C](C([C])([C])[C])[O];115.0393:[C]([C]C([C])([C][O])[O])[O];115.0759:[C]([C]C([C])([C])[C][O])[O];141.0528:[C](=[C][C][O])[C](C([C])([C])[O])[O];153.0898:[C]1[C]C([C])([C])[C](C([C])([C]1)[O])[O];171.1367:[C](=[C])C(C([C])([C])[C])(C([C])([C])[O])[O];181.1221:[C](=[C])C1(C([C])([C])[C][C][C]C1([C])[O])[O];185.1548:[C](=[C][C][C])C(C([C])([C])[C])([C]([C])[O])[O];199.1328:[C](=[C])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];231.1593:[C](=[C][C][O])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])C([C]([C])[C])(C([C])([C][C][O])[O])[O] 244.167459248 CNP0382213 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H8-H]+;69.0695:[C5H8]+H+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;83.0845:[C6H10]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H11O2]+;141.0528:[C7H11O3-2H]+;153.0898:[C9H15O2-2H]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA CTCKPFXFWVNGLG 292.0445848663887 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 20 51 953 953_CNP0382213 0.30589903345856323
0.5224038703526799 InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3 796.0;796.0;1291.0;1191.0;1291.0;808.0;348.0;348.0;360.0;1091.0;448.0;808.0;696.0;820.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];83.0486:[C][C][C]O[C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])OC([C])=O;111.1166:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;125.1331:[C]([C])[C][C][C][C][C][C][C];153.1279:[C]([C])[C][C][C][C]([C][C])O[C][C];154.1299:[C]([C])[C][C][C][C]([C][C])O[C][C];171.1367:[C]([C])[C][C][C][C]([C][C])OC([C])=O;185.1548:[C]([C])[C][C][C][C]([C][C][C])OC([C])=O;199.1328:[C]([C])[C][C]([C][C][C]O[C][C])OC([C])=O;231.1593:[C]([C])[C][C][C]([C][C][C]OC([C])=O)OC([C])=O 244.167459248 CNP0388536 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;111.1166:[C8H16-H]+;115.0759:[C6H10O2]+H+;125.1331:[C9H18-H]+;153.1279:[C10H19O-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA ZCDPXYMKJQTCSP 275.420027682168 41.0387_46.6;55.054_51.6;83.0486_39.1;83.0845_64.1;87.0458_35.8;111.1166_116.6;115.0759_44.1;125.1331_56.6;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1 14 51 953 953_CNP0388536 0.5063136285672504
0.4653281559244452 InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17) 753.0;1674.0;958.0;1836.0;1226.0;1936.0;1674.0;1673.0;2650.0;1531.0;448.0;753.0;1531.0;2022.0;1630.0 2 41.0387:[C]([C])[C];55.054:[C][C][C][C];67.0539:[C][C][C]([C])[c];69.0695:[C][C][C]([C])[c];83.0486:c([c][n])(n[c])[n];97.0648:[C]1[C][C]([C][N]1)[c][n];111.0808:[C]1[C][C]([C][N]1)c([n])[n];115.0393:[c]1[c][c]n[c]c1n[c][C];136.0759:[C]1[C][C]([C][N]1)c2n[c][c]n2;151.1105:[C]1[C][C]([C]N1[C][C][C])c([n])[n];153.1279:[C]1[C][C]([C]N1[C][C]([C])[C])[c][n];154.1299:[C]1[C][C]([C]N1[C][C][C])c([n])[n];163.1118:[C]1[C][C]([C]N1[C])c2nc([c])[c]n2;231.1593:[c]1[c][c]nc2c1nc([C]3[C][C]N([C][C][C])[C]3)n2;232.1632:[c]1[c][c]nc2c1nc([C]([C])[C][N][C][C]([C])[C])n2 244.16879664 CNP0422768 C14H20N4 41.0387:[C3H6-H]+;55.054:[C4H7]+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C3H2N3+2H]+H+;97.0648:[C5H8N2]+H+;111.0808:[C5H8N3]+H+;115.0393:[C7H4N2-H]+;136.0759:[C7H8N3+H]+H+;151.1105:[C8H14N3-H]+;153.1279:[C9H16N2]+H+;154.1299:[C8H14N3+H]+H+;163.1118:[C9H11N3+H]+H+;231.1593:[C13H17N4+H]+H+;232.1632:[C13H18N4+H]+H+ UHFFFAOYSA GQYGZWCYWUYYCS 245.3287597189515 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;97.0648_291.4;111.0808_91.6;115.0393_34.1;136.0759_50.0;151.1105_40.8;153.1279_740.9;154.1299_116.6;163.1118_149.9;231.1593_233.1;232.1632_37.5 15 51 953 953_CNP0422768 0.2639784785789746
0.4548211313941662 InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17) 796.0;896.0;696.0;896.0;696.0;796.0;696.0;896.0;796.0;808.0;708.0;448.0;708.0;348.0 2 41.0387:[C]([C])[C];67.0539:[C]([C])[C]([C])[C];69.0695:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];83.0845:[C]([C])[C]([C])[C][C];87.0458:[C]([C])[C]C(=O)[O];97.0648:[C]([C])[C]([C])[C][C]=O;111.0808:[C]([C])[C]([C])[C]([C])[C]=O;115.0759:[C]([C])[C]([C])[C]C(=O)[O];171.1367:[C]([C])[C]([C])[C]([C][C][C][C])C(=O)[O];181.1221:[C]([C])[C]([C])[C]([C][C][C]([C])[C])C(=O)[O];185.1548:[C]([C])[C]([C])[C]([C][C][C]([C])[C])C(=O)[O];199.1328:[C]([C])[C]([C])[C]([C][C]([C][C])[C]=O)C(=O)[O];231.1593:[C]([C])[C]([C])[C]([C][C]([C]([C])[C])C(=O)[O])C(=O)[O] 244.167459248 CNP0277444 C13H24O4 41.0387:[C3H6-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0759:[C6H11O2]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA ANMSHEPZNSIGRK 239.78928125943503 41.0387_46.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 14 51 953 953_CNP0277444 0.6313192098910674
0.3372416782324646 InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 796.0;448.0;1291.0;1303.0;720.0;348.0;1291.0;696.0;1291.0;1091.0;808.0 2 41.0387:[C]([C])[C];83.0486:[C]([C])[C]([C])O[C];87.0458:[C]([C])([C])O[C]=O;97.0648:[C]([C])[C]([C])O[C][C];111.0808:[C]([C])[C]([C])O[C][C][C];115.0393:[C]([C])([C]C(=O)[O])[C]=O;115.0759:[C]([C])[C]([C])OC([C])=O;141.0528:[C]([C])([C]C(=O)O[C][C])[C]=O;153.0898:[C]([C])[C]([C])OC([C]([C])[C][C])=O;199.1328:[C]([C])[C]([C])OC([C]([C])[C][C]O[C][C])=O;231.1593:[C]([C])[C]([C])OC([C]([C])[C]C(=O)O[C]([C])[C])=O 244.167459248 CNP0076707 C13H24O4 41.0387:[C3H6-H]+;83.0486:[C5H9O-2H]+;87.0458:[C4H6O2]+H+;97.0648:[C6H11O-2H]+;111.0808:[C7H13O-2H]+;115.0393:[C5H6O3]+H+;115.0759:[C6H11O2]+;141.0528:[C7H10O3-H]+;153.0898:[C9H15O2-2H]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA YJJLDYAUGTVVPM 177.79943378225718 41.0387_46.6;83.0486_39.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;199.1328_80.8;231.1593_233.1 11 51 953 953_CNP0076707 0.31648780394052617
1.0 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 348.0;1539.0;1256.0;1144.0;1091.0 2 79.0209:C(#[C])[C]O[C][C];97.0649:[C]([C])([C])[C]([C])[C][O];101.0593:[C]([C])[C][C]O[C]=O;177.1292:C(#[C])[C]O[C]1[C][C]([C])[C][C][C]1[C][C];183.1496:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O 208.14632988 CNP0028008 C13H20O2 79.0209:[C5H4O-H]+;97.0649:[C6H11O-2H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H19O2]+ UHFFFAOYSA YWLLXHWMXNPEPY 196.25390439235863 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0028008 0.9957896109982416
0.9505945967944686 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 448.0;708.0;448.0;1091.0 2 97.0649:[C](=[C])[C]([C][C]=[C])[O];101.0593:[C](=[C])[C]OC([C])=O;177.1292:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])O[C][C];183.1496:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O 208.14632988 CNP0306646 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GIYINLRNLNHSBA 186.55790111519437 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0306646 0.9716255219740809
0.9473518346633734 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 1224.0;1672.0;696.0;1572.0;1324.0;360.0 2 79.0209:[c]([c][c][c][O])[c];93.0361:[c]1[c][c]c([c][c]1)[O];97.0649:[C]([C])[c][c][C]O[C];101.0593:[c]([C]O[C])c([c])[O];177.1292:[C]([C])[C][C][C]c1[c][c][c]c(c1[C])[O];183.1496:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O] 208.14632988 CNP0233198 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H4O]+H+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 185.92149638595123 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0233198 0.9712097775165031
0.9412999907518628 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 696.0;1244.0;796.0;348.0 2 93.0361:[C]([C][C]=O)[C][C]=[C];97.0649:[C]1([C][C][C][C]1)[C][O];177.1292:[C]([C][C]=O)C1([C])C(=[C])[C]2[C][C]1[C][C]2;183.1496:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1 208.14632988 CNP0273182 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 184.7337983895441 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0273182 0.9717985930894968
0.9363503895445788 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 696.0;1244.0;796.0;360.0 2 93.0361:[C]([C][C]=O)[C][C]=[C];97.0649:[C]1[C][C][C]([C]1)O[C];177.1292:[C]1[C][C]2C(=[C])C([C])([C][C][C]=O)[C]1[C]2;183.1496:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C] 208.14632988 CNP0089552 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 183.7624198274295 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0089552 0.9701186931047951
0.9261373756428346 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 696.0;1244.0;1408.0;1508.0;1504.0;808.0 2 79.0209:[C]1[C]=[C][C]([C])O1;93.0361:[C]1[C]=[C]C([C])([C])O1;97.0649:[C]1[C]=[C]C([C])([C])O1;101.0593:[C]([C])([C]([C]=[C])[O])[O];177.1292:[C]1[C]=[C]C2([C])C(=[C][C]([C])O2)C1([C])[C];183.1496:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0273065 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 181.7580759735988 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0273065 0.9702760108377126
0.9195600254724902 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 1308.0;1592.0;1044.0;1144.0;1856.0;348.0 2 79.0209:[C]([C])[C]=[C][C]=O;93.0361:[C]1[C]=C([C]=O)[C][C]1;97.0649:[C]1[C]=[C][C][C]1[C][O];101.0593:[C]([C]=O)[C][C][C][O];177.1292:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C]([C])[C])[C]2;183.1496:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O] 208.14632988 CNP0138974 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H4O]+H+;97.0649:[C6H7O+H]+H+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 180.46724532211292 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0138974 1.0
0.8958192533401153 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 1324.0;1684.0;1584.0;1572.0;1324.0;360.0 2 79.0209:c([C])(c([c])[O])[c];93.0361:c([C])(c([c])[O])[c][c];97.0649:[C]([C])[C][c][c][c][O];101.0593:c([C])([c][O])[c]O[C];177.1292:[C]([C])[C][C][C]c1[c]c(c([C])[c][c]1)[O];183.1496:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C] 208.14632988 CNP0343619 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 175.80802609784507 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0343619 0.9448477420150627
0.8943682521479702 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 448.0;1455.0;896.0;1091.0 2 97.0649:[C]([C])[C]O[C][C][C];101.0593:C([C])(=[C])[C]O[C]=O;177.1292:[C](=[C])[C]([C]=C([C])[C]O[C][C])C(=[C])[C];183.1496:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 97.0649:[C6H10O-H]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA UYACSVLHQPEITQ 175.52326144860865 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0300645 0.9339028858541386
0.8891608145659151 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 448.0;348.0;808.0 2 97.0649:[C](=[C])[C]=[C][C][C][O];177.1292:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C])[O];183.1496:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O] 208.14632988 CNP0308010 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA QPSDEVHCBILQEK 174.50128149125084 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0308010 0.9412142212478557
0.8825242764822504 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 696.0;1244.0;1244.0;796.0;808.0 2 79.0209:[C](=[C])[C]([C])[C]=O;93.0361:[C]([C]=[C])[C]([C])[C]=O;97.0649:[C](=[C][C]([C])[O])[C][C];177.1292:[C]1[C]=[C]C([C])([C]=[C][C])C(C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O 208.14632988 CNP0114795 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 173.19883498068305 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0114795 0.9730756423599242
0.8758941571612973 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 696.0;1856.0;1392.0;1492.0;796.0 2 93.0361:[C](=[C][C][O])[C]([C])[C];97.0649:[C](=[C])[C]([C])[C]([C])[O];101.0593:[C]=[C][C]([C]([C])[O])[O];177.1292:[C]1[C]=[C]C([C])(C(=[C])C1([C])[C])[C]([C])[O];183.1496:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C] 208.14632988 CNP0040895 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 171.89764817735878 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0040895 0.9324052009536551
0.8428027692541661 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 1224.0;1772.0;1672.0;1324.0;348.0 2 79.0209:[c]([c])c([c])[C][O];93.0361:[c]([c][c][C][O])[c][c];97.0649:[c][c]c([c][c])[C][O];177.1292:[C]([C])[C][C][C][C](c1[c][c][c][c][c]1)[O];183.1496:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O] 208.14632988 CNP0403107 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 165.4033340988222 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0403107 0.9509512628326361
0.8406440614780604 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 696.0;1392.0;360.0 2 101.0593:[C]([C])[C][C]([O])O[C];177.1292:[C]1[C][C]C2([C])C(=[C])[C]3[C][C]1[C]2[C]3[O];183.1496:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C] 208.14632988 CNP0095832 C13H20O2 101.0593:[C5H8O2]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 164.97967926931932 101.0593_199.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0095832 0.8915301711206837
0.8383885094456047 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 696.0;1244.0;696.0;1492.0;1068.0 2 79.0209:[C](=[C][C]=O)[C][C];97.0649:[C](=[C][C]=O)[C]([C])[C];101.0593:[C]([C])O[C]([C])[C]=O;177.1292:[C]([C][C])[C]1C([C])([C])[C]=[C]C([C]1[C])=O;183.1496:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O 208.14632988 CNP0361370 C13H20O2 79.0209:[C5H5O-2H]+;97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 164.53701837638977 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0361370 0.937906550694467
0.8378357283315409 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 696.0;1044.0;1044.0;808.0 2 93.0361:[C]([C])=[C]C([C]=[C])=O;97.0649:[C]([C])[C][C]([C]=[C])[O];177.1292:[C]([C])[C][C][C]1C([C])=C([C])C(C1=[C])=O;183.1496:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O] 208.14632988 CNP0428810 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 164.42853292448038 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0428810 0.9632602103471503
0.8210859533747443 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 1224.0;1684.0;360.0;1572.0;808.0 2 79.0209:[c]([c][c][O])[c][c];93.0361:[c]1[c]c([c][c][c]1)[O];97.0649:[C]([C])[C][C]O[c][c];177.1292:[C]([C])[C][C][C][C]Oc1[c][c][c][c][c]1;183.1496:[C]([C])[C][C][C][C][C]O[c][c][c][c][O] 208.14632988 CNP0305639 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 161.1413241915157 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0305639 0.8684282320697294
0.8202726602917957 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 1060.0;1256.0;972.0;708.0;1068.0 2 93.0361:C([C])(=[C])C(=[C][C])[O];97.0649:[C]([C])[C]=C([C])[C][O];101.0593:[C]([C])([C]([C])[O])[C]=O;177.1292:[C]([C])=C([C])[C]=C([C])C([C]([C])[C][C])=O;183.1496:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O 208.14632988 CNP0316997 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 160.98171224857174 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0316997 0.9022972224068506
0.8156089655499412 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 696.0;1056.0;1144.0;808.0 2 97.0649:[C]([C][C][C])[C][C]=O;101.0593:[C]([C][C])[C]C(=O)[O];177.1292:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2[C]=O;183.1496:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O] 208.14632988 CNP0351150 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 160.0664439465887 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0351150 0.9048258631858794
0.8112324685796914 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 1772.0;1584.0;808.0;1572.0;360.0 2 79.0209:c([c])([c][c][c])[O];93.0361:[c]1[c]c([c][c][c]1)[O];97.0649:[C]([C])[C][c][c][c][O];177.1292:[C]([C])[C][C][C][C]c1[c]c([c][c][c]1)[O];183.1496:[C]([C])[C][C][C][c][c]c([c][c][O])O[C] 208.14632988 CNP0218693 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H3O+H]+H+;97.0649:[C6H8O]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 159.20753932861584 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0218693 0.8991834376083171
0.8092803396526125 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 1224.0;1772.0;1672.0;1684.0;1224.0;808.0 2 79.0209:[c]([c])c([c])[C][O];93.0361:[c]([c])c([c][c])[C][O];97.0649:[C]([C])[C](c([c])[c])[O];101.0593:[C]([C])([C]([c][c])[O])[O];177.1292:[c]1[c]c([c][c]c1[C]([C][C])[O])[C]([C])[C];183.1496:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O] 208.14632988 CNP0407109 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H7O+H]+H+;101.0593:[C5H8O2]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 158.82442640479934 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0407109 0.912682574457698
0.8080890978835464 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 696.0;1044.0;1504.0;796.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])([C]([C]=[C])[O])[O];177.1292:[C]1[C]=[C]C([C])(C(=[C])C1([C])[C])O[C][C];183.1496:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0129625 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 158.59064055654486 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0129625 0.8947708258014414
0.8075531994432587 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 1060.0;1244.0;1044.0;796.0;808.0 2 79.0209:C([C])(=[C])C([C])=O;93.0361:[C](=[C])[C]=C([C])[C]=O;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C](=[C][C])C1=C([C])C([C][C]C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0145961 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H10O-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LWWWERIIOIAWQK 158.4854683952806 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0145961 0.973655669363587
0.8062175168000998 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1144.0;1539.0;1144.0;360.0 2 97.0649:[C]([C][C]O[C])[C][C];101.0593:[C]([C]C(=O)O[C])[C];177.1292:[C]([C][C]=O)C1([C])[C]2[C][C]3[C]([C]2)C31[C];183.1496:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1 208.14632988 CNP0171293 C13H20O2 97.0649:[C6H10O-H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA IAFZDECXSSLOPI 158.22333546153158 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0171293 0.886312466970371
0.8047929578392675 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 1224.0;1772.0;908.0;796.0;808.0 2 93.0361:[c]([c])c([c])[C][C][O];97.0649:[C]([C])[C]([C])[C]([C])[O];101.0593:[C]([C])([C])[C]([C][O])[O];177.1292:[c]1[c][c][c]c([c]1)[C][C][C]([C]([C])[C])[O];183.1496:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O] 208.14632988 CNP0139946 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H11O-2H]+;101.0593:[C5H10O2-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 157.9437602034311 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0139946 0.9537652203862503
0.8000808578431413 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 1060.0;1244.0;1044.0;1044.0;796.0 2 79.0209:C([C])([C])=[C][C]=O;93.0361:[C](=[C])C([C]=[C][C])=O;97.0649:C([C])([C][C]([C])[O])=[C];177.1292:[C]([C])=[C]C(C(=C([C])[C])C([C])([C])[C])=O;183.1496:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O 208.14632988 CNP0178691 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 157.01899218130413 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0178691 0.9514038576867168
0.7987787667578193 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 1060.0;1408.0;1044.0;960.0;808.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C][C]=O)[C]=[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])=C1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0111409 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 156.7634517219352 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0111409 0.9646112474881746
0.7984092686857894 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 1060.0;1244.0;796.0;1504.0;1068.0 2 93.0361:[C]=1[C][C]O[C]([C])[C]1;97.0649:C([C][C]([C])[C])([C])=O;101.0593:C([C])([C][C]([C])[O])=O;177.1292:[C]([C][C])=C1C([C])([C])[C]C([C][C]1[C])=O;183.1496:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O 208.14632988 CNP0239507 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 156.69093628263388 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0239507 0.9060122103602251
0.7976160209042089 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 1060.0;1408.0;1044.0;1044.0;796.0 2 79.0209:[C]([C])=[C]C([C])=O;93.0361:[C](=[C])C([C]=[C][C])=O;97.0649:[C][C][C](C([C])=[C])[O];177.1292:[C]([C])=[C]C(C(=[C][C])C([C])([C])[C][C])=O;183.1496:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O 208.14632988 CNP0312260 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NOORESDHJXLGAO 156.53525830834815 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0312260 0.9536173841171882
0.7933798539048466 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 1060.0;1244.0;1244.0;960.0;808.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C]C([C])=O)[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C](=[C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0167581 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 155.7038939950652 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0167581 0.9805710346263292
0.7882349686525714 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 1324.0;1772.0;1584.0;1572.0;1772.0;808.0 2 79.0209:[c]([C])[c]c([c])[O];93.0361:c([C])([c][c])[c][c][O];97.0649:[C]([C])[C][C][c][c][O];101.0593:[C]([C])c([c][O])[c][O];177.1292:[C]([C])[C][C][C]c1[c][c]c([C])[c]c1[O];183.1496:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O] 208.14632988 CNP0155444 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA XPKLONXIXRADCG 154.69419017665555 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0155444 0.8872843774244406
0.7807030658066084 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 696.0;1044.0;1504.0;1068.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])([C][C]1[C]O1)[O];177.1292:[C]1[C]=[C][C]([C])C2([C]([C][C])O2)C1([C])[C];183.1496:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2 208.14632988 CNP0215079 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 153.2160248356314 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0215079 0.8658755416793488
0.7743784702064053 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 696.0;1404.0;1404.0;1068.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])OC([C])([C])[O];177.1292:[C]1[C]=[C][C]([C])C2([C][C][C]([C])O2)[C]1[C];183.1496:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2 208.14632988 CNP0269169 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 151.9747982553888 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0269169 0.8522664112565328
0.7719488385259006 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 1060.0;1244.0;1244.0;796.0;1091.0 2 79.0209:C([C])(=[C][C])[C]=O;93.0361:C([C])(=[C][C])C([C])=O;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C]([C][C])C1=C([C])C([C][C]C1([C])[C])=O;183.1496:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0347534 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 151.4979735518544 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0347534 0.958204401158828
0.7656392427793935 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 1060.0;1244.0;1244.0;960.0;1091.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C][C]=O)[C][C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0205660 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 150.25969075146497 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0205660 0.9700106758284099
0.7564882333678016 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C][C]=O)[C]=[C][C];97.0649:[C][C][C](C([C])=[C])[O];177.1292:[C](=[C]C([C])=O)C(=[C][C])C([C])([C])[C][C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O] 208.14632988 CNP0130362 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LICNQDPDQQOXCU 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0130362 0.898120372032214
0.7564882333678016 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C]=[C];97.0649:[C]([C]C([C])=[C])[C][O];177.1292:[C](=[C]C([C])=O)C(=C([C])[C][C])[C]([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O] 208.14632988 CNP0140238 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0140238 0.9078488259984292
0.7564882333678016 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C]=[C];97.0649:C([C])([C][C]([C])[O])=[C];177.1292:[C](=[C]C([C])=O)C(=C([C])[C])C([C])([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0199089 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0199089 0.9055910780791225
0.7564882333678016 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:C(#C[C]([C])[O])[C]=[C];97.0649:C([C])([C][C]([C])[O])=[C];177.1292:C(#C[C]([C])[O])C(=C([C])[C])C([C])([C])[C];183.1496:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0396277 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0396277 0.8500830688675722
0.7564803458514292 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 1224.0;1056.0;1244.0;2132.0;1068.0 2 93.0361:[c]1[c][c]oc1[C][C];97.0649:[C]([C])([C])[C]O[C][C];101.0593:[c]([C])o[c][C]([C])[O];177.1292:[c]1[c]c([C])oc1[C]([C])[C][C][C][C][C];183.1496:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C] 208.14632988 CNP0359289 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H11O-2H]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 148.46222146942478 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0359289 0.8646290099699612
0.7497020456084461 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 1244.0;1156.0;1244.0;1044.0;1068.0 2 79.0209:[C](=[C])[C]1[C]([C])O1;93.0361:[C](=[C])[C]1C([C])([C])O1;97.0649:[C]([C])([C])[C]1[C]([C])O1;177.1292:[C]1[C][C][C]([C])[C]([C]=[C][C]=O)C1([C])[C];183.1496:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O] 208.14632988 CNP0197012 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 147.13195358159567 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0197012 0.8781426868942167
0.7471316540849265 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 1772.0;1772.0;1772.0;1224.0;1772.0;808.0 2 79.0209:c([C])([c])[c][c][O];93.0361:[C]([C])c([c])[c][c][O];97.0649:[C]([C])[C][c][c][c][O];101.0593:[C]([C])c([c][O])[c][O];177.1292:[C]([C])[C]c1[c][c]c([C][C][C])c([c]1)[O];183.1496:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O] 208.14632988 CNP0108782 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 146.6275042092879 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0108782 0.8523890573946551
0.7434462427036942 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 1060.0;1408.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C][C];97.0649:C([C])(=[C][C]([C])[O])[C];177.1292:[C](=[C]C([C])=O)[C](C([C])=[C])C([C])([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0188717 C13H20O2 93.0361:[C6H6O-H]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 145.90422783642904 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0188717 0.9004277891192644
0.7350346862901685 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 1144.0;1044.0;1308.0;808.0 2 93.0361:[C]1[C]C([C]=[C][C]1)=O;97.0649:[C]([C]C([C])=O)[C][C];177.1292:[C]1[C][C][C]([C])C2=[C]C([C][C]C12[C])=O;183.1496:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O] 208.14632988 CNP0207098 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H8O]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 144.25342704825806 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0207098 0.9010799051135743
0.7301981249662334 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 1060.0;1244.0;796.0;1068.0 2 93.0361:[C]1[C]=C([C])O[C]1[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C]=[C][C])[C]1[C][C]C([C]C1([C])[C])=O;183.1496:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O 208.14632988 CNP0003420 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 143.3042330046027 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0003420 0.8639218441161021
0.7254416930033976 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 1060.0;1056.0;696.0;1091.0 2 97.0649:[C][C]=C([C])[C]([C])[O];101.0593:[C]([C])C(=O)O[C][C];177.1292:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])O[C][C];183.1496:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C] 208.14632988 CNP0145869 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 142.37076466091958 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0145869 0.870549721641888
0.7235687634447032 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 1508.0;1056.0;1592.0;1144.0;808.0 2 79.0209:C1([C]=[C][C][C]1)=O;93.0361:[C]([C])[C]=[C]C([C])=O;97.0649:[C]([C])([C])[C]=[C][C]=O;177.1292:[C]1[C][C]([C])C2=[C]C([C][C]2[C]1[C][C])=O;183.1496:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O] 208.14632988 CNP0365023 C13H20O2 79.0209:[C5H2O]+H+;93.0361:[C6H7O-2H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 142.00319492237395 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0365023 0.8761509921105182
0.7186335679890444 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1144.0;1592.0;1308.0;796.0 2 93.0361:C([C])(C([C][C])=[C])=O;97.0649:C([C])([C][C][C][C])=O;177.1292:[C][C][C]1[C]C(=[C]C1([C])[C][C])C([C])=O;183.1496:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O] 208.14632988 CNP0293084 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 141.03464354526147 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0293084 0.8811811603958328
0.7174423435852892 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 1060.0;1404.0;1404.0;808.0 2 97.0649:[C](=[C])[C]O[C]([C])[C];101.0593:[C][C]C([C])(O[C])[O];177.1292:[C]=1[C][C]C([C])([C])C2([C][C][C]([C])O2)[C]1;183.1496:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2 208.14632988 CNP0156797 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H9O2]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 140.80086110501708 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0156797 0.8232693388890059
0.7168575668871313 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 1144.0;1244.0;796.0;1068.0 2 93.0361:[C]1([C][C]([C])[C]1)[C]=O;97.0649:[C]([C])C1([C])[C]([C])O1;177.1292:[C]1[C][C]2[C]([C][C]2[C])C([C][C][C]1[C])=O;183.1496:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1 208.14632988 CNP0104239 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NETQOOYQUZAJCL 140.6860963948059 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0104239 0.8422057062197891
0.7138137310420235 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 1772.0;1584.0;808.0;1572.0;808.0 2 79.0209:[c]([c])[c]c([c])[O];93.0361:[c]1[c][c][c]c([c]1)[O];97.0649:[C]([C])[C][c][c][c][O];177.1292:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];183.1496:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O] 208.14632988 CNP0275449 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H3O+H]+H+;97.0649:[C6H8O]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA QENPJKGENOZEEJ 140.08873172587408 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0275449 0.8441770283906486
0.7080850963316743 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 1324.0;796.0;896.0;1091.0 2 93.0361:c1([C])[c]c([C])o[c]1;97.0649:c1([C])[c]c([C])o[c]1;177.1292:[C]([C][C][C])[C]([C][C])c1[c]c([C])[c]o1;183.1496:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c] 208.14632988 CNP0173706 C13H20O2 93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NCBKUTILUODENZ 138.96446479713046 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0173706 0.8087654617415286
0.7025616038316369 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1144.0;1256.0;1156.0;1091.0 2 93.0361:[C](=[C][C]=O)[C]([C])[C];97.0649:[C](=[C][C]=O)[C]([C])[C];177.1292:[C]1[C][C]2[C][C]1C([C])([C])C2=[C][C]O[C];183.1496:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O 208.14632988 CNP0048639 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 137.88045782811622 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0048639 0.8370889814149667
0.7013989693366717 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 1508.0;1056.0;1592.0;1492.0;808.0 2 79.0209:C1([C]=[C][C][C]1)=O;97.0649:[C][C][C]([C])[C]([C])[O];101.0593:[C]([C])[C]([C][C]=O)[O];177.1292:[C]1[C][C]([C])[C]2[C]C([C]=C2[C]1[C][C])=O;183.1496:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O] 208.14632988 CNP0184417 C13H20O2 79.0209:[C5H2O]+H+;97.0649:[C6H11O-2H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 137.65228626909806 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0184417 0.8627561676681875
0.6989912662283896 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1060.0;1439.0;1060.0;1091.0 2 97.0649:[C]([C][C]=[C])O[C][C];101.0593:[C]([C][C])OC([C])=O;177.1292:[C]1[C]=C([C][C]O[C])[C]2[C][C]1C2([C])[C];183.1496:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O 208.14632988 CNP0423822 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AWNOGHRWORTNEI 137.17976513348006 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0423822 0.8463261693429177
0.6959305813881599 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1060.0;1056.0;1492.0;1091.0 2 97.0649:[C]1([C]C([C])([C])[C]1)[O];101.0593:[C]([C])C(=O)O[C][C];177.1292:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C][C];183.1496:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C] 208.14632988 CNP0123041 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 136.57909378347048 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0123041 0.8420893471109928
0.6833113156443448 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 1404.0;1244.0;796.0;1068.0 2 93.0361:[C]1[C][C]2[C]([C])[C]1O2;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C]1[C]C(C2([C])[C]([C])[C][C][C]2[C]1[C])=O;183.1496:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C] 208.14632988 CNP0340681 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 134.10251361068202 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0340681 0.8205202760199696
0.670949840933897 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 1455.0;1056.0;1244.0;1068.0 2 93.0361:[c]1[c]c([c]o1)[C][C];97.0649:[C]([C])([C])[C]O[C][C];177.1292:[C]([C][C][C][C])[C]([C])c1[c]c([C])o[c]1;183.1496:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o 208.14632988 CNP0174253 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H11O-2H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 131.67652593470925 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0174253 0.8087985018237015
0.6420029094795432 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 908.0;1072.0;1091.0;448.0;360.0 2 79.0209:[C]([C])=[C][C][C]=O;93.0361:[C]([C])[C]=[C][C][C]=O;97.0649:[C]([C])=[C][C][C]O[C];101.0593:[C](=[C])[C]C(=O)O[C];177.1292:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=O 208.14632988 CNP0017601 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+ UHFFFAOYSA GWMOXKKOTKUURW 125.99557761661434 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2 5 34 700 700_CNP0017601 0.7774800311185788
0.6323071729769235 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 1060.0;960.0;1068.0 2 97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O 208.14632988 CNP0282323 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 124.09275147201572 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0282323 0.8436347026007508
0.6239918354075583 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 1404.0;696.0;796.0 2 97.0649:[C]1[C][C][C]2[C]([C]1)O2;177.1292:[C]1[C][C]C23[C][C][C][C][C][C]C2([C]1)O3;183.1496:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O] 208.14632988 CNP0370971 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OCNPBDJCVJYMKL 122.46083400768734 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0370971 0.7550017933252391
0.6079819043837181 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 1144.0;1392.0;1068.0 2 97.0649:[C]([C])([C])[C]1[C]([C])O1;177.1292:[C]1[C][C]C2([C])[C](C([C]([C])[C]2)=O)[C]1[C];183.1496:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O 208.14632988 CNP0343774 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 119.31882253520637 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0343774 0.7708829171112139
0.5905214468820724 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1416.0;808.0 2 97.0649:[C](=[C][C][O])[C]([C])[C];177.1292:[C]1[C][C]2[C][C]1C([C])([C])C2=[C][C]O[C];183.1496:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C] 208.14632988 CNP0068469 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 115.89213957803152 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0068469 0.7431324232959163
0.5882378873583908 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 1492.0;696.0;1056.0 2 97.0649:[C]1[C][C][C]C([C]1)=O;177.1292:[C]1[C][C][C]2C([C]1[C][C]([C])[C]2[C][C])=O;183.1496:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O] 208.14632988 CNP0362463 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PDLKQXJZJXLNBA 115.44398210559665 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0362463 0.7396911108686481
0.5776028455748661 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 1224.0;1784.0;1584.0;796.0 2 93.0361:[c]([c])c([c])[C][C][O];97.0649:[C]([C][c][c])O[C][C];101.0593:[C]([C])O[C]([C])O[C];183.1496:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c] 208.14632988 CNP0053733 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H10O2-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 113.35681363220404 93.0361_366.3;97.0649_159.8;101.0593_199.8;183.1496_432.9 4 34 700 700_CNP0053733 0.7852679694088088
0.5772524516339993 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1263.0;710.0;1263.0 2 70.0651:[C]([C][C])[C][N];97.0649:[C]([C][C])[C][N][C]=[N];183.1496:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N] 208.143644512 CNP0434770 C9H16N6 70.0651:[C4H7N]+H+;97.0649:[C5H8N2]+H+;183.1496:[C8H15N5+H]+H+ UHFFFAOYSA UXVCMBXACNBHPH 113.28804745323352 70.0651_432.9;97.0649_159.8;183.1496_432.9 3 34 700 700_CNP0434770 0.7043285036648782
0.5485715563728999 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1144.0;1091.0 2 177.1292:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])[C]O[C];183.1496:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O 208.14632988 CNP0352084 C13H20O2 177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 107.65930977677448 177.1292_143.2;183.1496_432.9 2 34 700 700_CNP0352084 0.779979873091582
0.4437663829722995 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 960.0;796.0;896.0;808.0 2 79.0209:[C]C#CC([C])=O;93.0361:[C](C#C[C]=O)[C][C];97.0649:[C](C#C[C]=O)[C][C];177.1292:[C](C#CC([C]=[C][C][C]([C])[C])=O)[C][C] 208.14632988 CNP0340986 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;177.1292:[C12H15O+H]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 87.09088529638848 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2 4 34 700 700_CNP0340986 0.643778029986676
0.3979216985428508 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 1244.0;1244.0;696.0;1091.0 2 79.0209:[C](=[C][C]=O)[C][C];93.0361:[C](=[C])[C]C([C][C])=O;97.0649:[C](=[C]C([C])=O)[C][C];177.1292:[C](=[C][C][C])[C]1[C]C([C])([C])[C][C]C1=O 208.14632988 CNP0278462 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H8O]+H+;177.1292:[C12H17O]+ UHFFFAOYSA JWDKMWGLQKDKBL 78.09368698147361 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2 4 34 700 700_CNP0278462 0.7034308123100771
0.3880963830725039 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 1160.0;348.0;1091.0 2 93.0361:C([C])(=[C])[C]C([C])=O;97.0649:C([C])([C])=[C]C([C])=O;177.1292:[C]([C][C][C][C])=C([C])[C]C([C]=[C][C])=O 208.14632988 CNP0179349 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+ UHFFFAOYSA NUIWGACHQJGHHS 76.16543045853138 93.0361_366.3;97.0649_159.8;177.1292_143.2 3 34 700 700_CNP0179349 0.6662783682025837
0.3494532301384329 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 1244.0;796.0;1091.0 2 93.0361:[C](=[C]C([C])=O)[C][C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C](=[C][C][C])[C]1[C][C]C([C]C1([C])[C])=O 208.14632988 CNP0133015 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+ UHFFFAOYSA LFINYQLDKKVZCA 68.5815608171889 93.0361_366.3;97.0649_159.8;177.1292_143.2 3 34 700 700_CNP0133015 0.6858126029797328
0.2627477178247084 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;1091.0 2 97.0649:[C](=[C]C([C])=O)[C][C];177.1292:[C]([C]=C([C])[C])[C]([C]=[C]C([C])=O)[C][C] 208.14632988 CNP0358295 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H17O]+ UHFFFAOYSA FPHKZXINTNYLBB 51.56526549328076 97.0649_159.8;177.1292_143.2 2 34 700 700_CNP0358295 0.5742315219387426
1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 2284.0;1532.0;1729.0;1584.0;1684.0;1729.0;2132.0;1224.0;1629.0 2 91.0556:[c]1[c][c]c([c][c]1)[c];118.9682:c1([c])[c]oc([c]c1[O-])=O;120.9795:c([c])([c])c([c]N(=O)=O)[O-];123.0151:c1([c])[c]oc([c]c1[O-])=O;137.0122:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9923:[c]1[c][c]c(c(=O)o1)N(=O)=O;153.0072:c1([c])[c]oc(c([c]1)N(=O)=O)=O;166.9874:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;183.0175:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O 206.00949580791 CNP0313937 C9H4NO5- 91.0556:[C7H4+2H]+H+;118.9682:[C6HO3-2H]+;120.9795:[C5HNO3-2H]+;123.0151:[C6HO3+H]+H+;137.0122:[C7H2O3+2H]+H+;138.9923:[C5NO4]+H+;153.0072:[C6HNO4+H]+H+;166.9874:[C6HNO5]+;183.0175:[C7H3NO5+H]+H+ UHFFFAOYSA NZQAQAUWFHMVEM 157.15765337887888 91.0556_88.8;118.9682_111.0;120.9795_179.8;123.0151_111.0;137.0122_93.2;138.9923_153.2;153.0072_95.5;166.9874_113.2;183.0175_164.3 9 36 961 961_CNP0313937 1.0
0.846150930895025 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 1115.0;1423.0;305.0 2 84.9594:Cl[c]nc=[N];98.9598:Clc([n])nc=[N];162.9593:Clc1nc(Cl)nc(=[N])n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9594:[C2ClN2-2H]+;98.9598:[C2ClN3-2H]+;162.9593:[C3HCl2N4]+ UHFFFAOYSA JDAPQMINSZDTBM 132.97909470381603 84.9594_510.6;98.9598_999.0;162.9593_244.2 3 36 961 961_CNP0229735 0.8696077092729558
0.4086493423173716 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1969.0;1760.0;1560.0;1325.0 2 100.958:[c]([C][P]([O])=O)[n];102.9712:[c]([C][P]([O])=O)[n];123.0151:[c]([C]P([O])([O])=O)[n];137.0122:[c]([C]P([O])[O])n[c][O] 206.009257954 CNP0104356 C5H7N2O5P 100.958:[C2H2NO2P-2H]+;102.9712:[C2H2NO2P]+;123.0151:[C2H4NO3P+H]+H+;137.0122:[C3H5NO3P+2H]+H+ UHFFFAOYSA IBWBMIQZXYWJBU 64.22237169342031 100.958_421.8;102.9712_266.4;123.0151_111.0;137.0122_93.2 4 36 961 961_CNP0104356 0.6121423534205187
1.0 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19) 696.0;808.0;796.0;808.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;696.0;808.0;896.0;696.0;696.0;712.0;896.0;696.0;972.0;348.0;896.0;696.0;896.0;708.0;908.0;708.0;348.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C](=[C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;93.0694:[C](=[C])[C][C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;107.0853:[C][C]=[C][C][C][C][C][C];109.1015:[C][C]=[C][C][C][C][C][C];111.1162:[C]([C]=[C])[C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];121.1023:[C]([C]=[C])[C][C][C][C][C][C];137.1323:[C]([C]=[C][C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C][C]=[C][C][C][C][C][C][C][O];149.1314:[C]([C]=[C][C][C])[C][C][C][C][C][C];151.145:[C]([C]=[C][C][C])[C][C][C][C][C][C];163.1496:[C]([C]=[C][C][C][C])[C][C][C][C][C][C];165.1264:[C]([C]=[C][C])[C][C][C][C][C][C][C]=O;191.1428:[C]([C]=[C][C][C][C])[C][C][C][C][C][C][C]=O;207.2103:[C]([C]=[C][C][C][C][C][C][C])[C][C][C][C][C][C];225.2213:[C]([C]=[C][C][C][C][C][C][C][O])[C][C][C][C][C][C] 270.21949482 CNP0277312 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H3O+H]+H+;67.0552:[C5H8-H]+;71.0488:[C4H5O+H]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H7O+H]+H+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H14]+H+;113.0964:[C7H14O-H]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H14O]+H+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H17O]+;191.1428:[C13H21O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA RPQJFAIEPUKQHK 645.7057008582183 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;191.1428_227.8;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0277312 1.0
0.9962536173597464 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h9,11,17H,1-8,10,12-15H2,(H,18,19) 696.0;712.0;696.0;348.0;448.0;896.0;696.0;696.0;348.0;896.0;696.0;696.0;696.0;348.0;896.0;696.0;696.0;348.0;896.0;696.0;708.0;348.0;896.0;696.0;896.0;908.0;708.0;348.0 2 55.0539:[C]([C])[C]=[C];57.0327:[C]([C])[C][O];67.0552:[C]([C])[C]=[C][C];71.0488:[C](=[C])[C][C][O];75.044:[C]([C])C(=O)[O];79.053:[C]([C])[C][C]=[C][C];81.0699:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.0655:[C]([C])=[C][C][C][O];93.0694:[C]([C])[C][C][C]=[C][C];95.0855:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C]=[C][C][C][O];107.0853:[C][C][C][C][C][C]=[C][C];109.1015:[C][C][C][C][C][C]=[C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C]=[C][C][C][O];121.1023:[C]([C][C][C][C][C]=[C][C])[C];137.1323:[C]([C][C][C][C][C]=[C][C])[C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C][C][C][C][C][C]=[C][C][C][O];149.1314:[C]([C][C][C][C][C]=[C][C])[C][C][C];151.145:[C]([C][C][C][C][C]=[C][C])[C][C][C];163.1496:[C]([C][C][C][C][C]=[C][C])[C][C][C][C];165.1264:[C]([C][C][C])[C][C][C][C][C][C][C]=O;207.2103:[C]([C][C][C][C][C]=[C][C][C])[C][C][C][C][C][C];225.2213:[C]([C][C][C][C][C]=[C][C][C][O])[C][C][C][C][C][C] 270.21949482 CNP0181497 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H7]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;79.053:[C6H9-2H]+;81.0699:[C6H9]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H11O]+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA KSVKDCZFMSPDOL 643.2866402298104 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;79.053_227.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0181497 0.9365210401578151
0.986541472658898 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19) 696.0;808.0;796.0;808.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;696.0;808.0;896.0;696.0;696.0;1172.0;896.0;696.0;808.0;712.0;896.0;696.0;896.0;708.0;908.0;708.0;348.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C](=[C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;93.0694:[C](=[C])[C][C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;107.0853:[C]([C])=[C][C][C][C][C][C];109.1015:[C]([C])=[C][C][C][C][C][C];111.1162:[C]([C][C])=[C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;121.1023:[C]([C][C])=[C][C][C][C][C][C];137.1323:[C]([C][C][C])=[C][C][C][C][C][C];139.1124:[C]([C])=[C][C][C][C][C][C][C]=O;141.1268:[C][C][C][C][C][C][C][C][C][O];149.1314:[C]([C][C][C][C])=[C][C][C][C][C][C];151.145:[C]([C][C][C][C])=[C][C][C][C][C][C];163.1496:[C]([C][C][C][C][C])=[C][C][C][C][C][C];165.1264:[C]([C][C][C])=[C][C][C][C][C][C][C]=O;191.1428:[C]([C][C][C][C][C])=[C][C][C][C][C][C][C]=O;207.2103:[C]([C][C][C][C][C][C][C][C])=[C][C][C][C][C][C];225.2213:[C]([C][C][C][C][C][C][C][C][O])=[C][C][C][C][C][C] 270.21949482 CNP0407336 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H3O+H]+H+;67.0552:[C5H8-H]+;71.0488:[C4H5O+H]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H7O+H]+H+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H14]+H+;113.0964:[C7H10O+2H]+H+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H13O+H]+H+;141.1268:[C9H18O-H]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H17O]+;191.1428:[C13H21O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA MKIFOPBVDBXRTO 637.0154530289125 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;191.1428_227.8;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0407336 0.9950032902054271
0.9250057496957744 InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19) 696.0;696.0;796.0;696.0;448.0;796.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;896.0;696.0;908.0;708.0;696.0;348.0;908.0;708.0;908.0;896.0;708.0;348.0 2 55.0539:[C]([C])[C][C];57.0327:[C](=[C])[C][O];67.0552:[C][C][C][C]=[C];71.0488:[C]([C])=[C][C][O];75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C]=[C])[C];83.0857:[C]([C][C])[C][C][C];85.0655:[C]([C])[C]=[C][C][O];95.0855:[C]([C][C][C]=[C])[C][C];96.0886:[C]([C][C][C]=[C])[C][C];97.1016:[C]([C][C][C]=[C])[C][C];99.0806:[C]([C])[C][C]([C]=[C])[O];107.0853:[C]([C][C][C]=[C])[C][C][C];109.1015:[C]([C][C][C]=[C])[C][C][C];111.1162:[C]([C][C][C]=[C])[C][C][C];113.0964:[C]([C])[C][C][C]([C]=[C])[O];121.1023:[C]([C])[C][C][C][C][C][C]=[C];137.1323:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C]([C][C][C]=[C][C][O])[C][C][C];141.1268:[C]([C])[C][C][C][C][C]([C]=[C])[O];149.1314:[C]([C])[C][C][C][C][C][C]=[C][C][C];151.145:[C]([C])[C][C][C][C][C][C]=[C][C][C];163.1496:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.1264:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C];207.2103:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C]([C]=[C][C][C][C][C][C][C])[O] 270.21949482 CNP0202361 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;107.0853:[C8H12-H]+;109.1015:[C8H12]+H+;111.1162:[C8H12+2H]+H+;113.0964:[C7H12O]+H+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA VCPKWAKPXRBLTL 597.2814859051916 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 26 63 1089 1089_CNP0202361 0.8976591862215025
0.8691674183171366 InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19) 696.0;696.0;796.0;696.0;448.0;796.0;696.0;696.0;796.0;696.0;796.0;896.0;696.0;808.0;708.0;696.0;708.0;696.0;696.0;908.0;708.0;908.0;896.0;708.0;348.0 2 55.0539:[C]([C])[C][C];57.0327:[C](=[C])[C][O];67.0552:[C]([C][C])[C]=[C];71.0488:[C]([C])=[C][C][O];75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C])[C]=[C];83.0857:[C]([C][C][C])[C]=[C];85.0655:[C]([C])=[C][C]([C])[O];93.0694:[C]([C][C][C][C])[C]=[C];95.0855:[C]([C][C][C][C])[C]=[C];96.0886:[C]([C][C][C][C])[C]=[C];97.1016:[C]([C][C][C][C])[C]=[C];99.0806:[C]([C])[C][C]([C]=[C])[O];109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C]([C]=[C])[O];137.1323:[C]([C])[C][C][C][C][C][C][C]=[C];139.1124:[C]([C][C][C][C])[C]=[C][C]([C])[O];141.1268:[C]([C])[C][C][C][C][C]([C]=[C])[O];149.1314:[C]([C])[C][C][C][C][C][C][C]=[C][C];151.145:[C]([C])[C][C][C][C][C][C][C]=[C][C];163.1496:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];165.1264:[C]([C][C][C][C])[C]=[C][C]([C][C][C])[O];207.2103:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C])[O] 270.21949482 CNP0191645 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H8O]+H+;93.0694:[C7H10-H]+;95.0855:[C7H10]+H+;96.0886:[C7H10+H]+H+;97.1016:[C7H10+2H]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.1162:[C8H14]+H+;113.0964:[C7H12O]+H+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA ACEMCBZWGKLMMU 561.2263570075949 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 25 63 1089 1089_CNP0191645 0.8769282451429614
0.7449539262865676 InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;708.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;348.0;896.0;348.0;696.0;348.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C][C][C][C][C][C];83.0857:[C][C][C][C][C][C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C][C][C])[C];96.0886:[C]([C][C][C][C][C])[C];97.1016:[C]([C][C][C][C][C])[C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C][C][C][C][C])[C][C];111.1162:[C]([C][C][C][C][C])[C][C];113.0964:[C]([C])[C][C][C]C([C])=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];141.1268:[C]([C])[C][C][C]C([C][C][C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C][C])[C][C][C]C([C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C]C([C][C][C][C][C][C][C][C][C])=O 270.21949482 CNP0252269 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H11O]+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA ANQQVTWQIBPDKQ 481.02099707994967 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0252269 0.7468588609942369
0.731248660065551 InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;696.0;896.0;348.0;696.0;348.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C])[C][C][C];83.0857:[C]([C][C])[C][C][C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C])[C][C][C];96.0886:[C]([C][C][C])[C][C][C];97.1016:[C]([C][C][C])[C][C][C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C][C][C][C])[C][C][C];111.1162:[C]([C][C][C][C])[C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C][C]=O)[C][C][C];141.1268:[C]([C])[C][C][C][C]C([C][C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C]C([C][C])=O)[C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C]C([C][C][C][C][C][C][C][C])=O 270.21949482 CNP0421828 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA VBFPQNKLKQDSCH 472.1714285492597 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0421828 0.7417705451459894
0.7108452550498013 InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;696.0;1291.0;348.0;1091.0;696.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C][C][C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C][C])[C];83.0857:[C]([C][C][C][C])[C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C][C])[C][C];96.0886:[C]([C][C][C][C])[C][C];97.1016:[C]([C][C][C][C])[C][C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C])[C][C]C([C])=O;141.1268:[C]([C])[C][C][C][C][C]C([C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C])[C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C]C([C][C][C][C][C][C][C])=O 270.21949482 CNP0311471 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA KHCDPAZLBSPVSE 458.9968336136709 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0311471 0.7341954300460258
0.6563359471127561 InChI=1S/C16H30O3/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(19-3)16(17)18/h5,7,14-15H,4,6,8-13H2,1-3H3,(H,17,18) 696.0;696.0;696.0;796.0;796.0;696.0;796.0;1191.0;796.0;696.0;896.0;696.0;796.0;696.0;696.0;960.0;796.0;348.0;908.0;696.0;796.0;796.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])O[C];67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C]O[C];75.044:[C]([C]O[C])[O];81.0699:[C]([C])=[C][C][C][C];83.0857:[C]([C])=[C][C][C][C];85.0655:[C]([C])[C][C]O[C];95.0855:[C]([C][C])=[C][C][C][C];96.0886:[C]([C][C])=[C][C][C][C];97.1016:[C]([C][C])=[C][C][C][C];99.0806:[C]([C])[C][C][C]O[C];109.1015:[C]([C][C][C])=[C][C][C][C];111.0437:[C]([C])[C][C]([C]=O)O[C];111.1162:[C]([C][C][C])=[C][C][C][C];113.0964:[C](=[C])[C][C][C][C]O[C];137.1323:[C]([C][C][C][C][C][C][C])=[C][C];139.1124:[C]([C][C])=[C][C][C][C][C]O[C];141.1268:[C]([C][C])=[C][C][C][C][C]O[C];151.145:[C]([C][C][C][C][C][C][C])=[C][C][C];165.1264:[C]([C][C][C][C])=[C][C][C][C][C]O[C];225.2213:[C]([C][C][C][C][C][C]([C])[C])=[C][C][C][C][C]O[C] 270.21949482 CNP0179783 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H5O]+;67.0552:[C5H8-H]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.0437:[C6H9O2-2H]+;111.1162:[C8H14]+H+;113.0964:[C7H11O+H]+H+;137.1323:[C10H18-H]+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;151.145:[C11H20-H]+;165.1264:[C11H19O-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA JLTGHGXRJSAWBG 423.7998627288847 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;225.2213_219.8 22 63 1089 1089_CNP0179783 0.7220259430866268
0.6563359471127561 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19-2)16(17)18/h10-11,15H,3-9,12-14H2,1-2H3,(H,17,18) 696.0;696.0;696.0;796.0;796.0;696.0;796.0;1191.0;796.0;696.0;896.0;696.0;796.0;696.0;696.0;960.0;796.0;348.0;908.0;696.0;796.0;796.0 2 55.0539:[C]([C])[C]=[C];57.0327:[C]([C])O[C];67.0552:[C]([C])[C][C]=[C];71.0488:[C]([C])[C]O[C];75.044:[C]([C]O[C])[O];81.0699:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.0655:[C]([C])[C][C]O[C];95.0855:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.1016:[C]([C])[C][C][C][C]=[C];99.0806:[C]([C])[C][C][C]O[C];109.1015:[C]([C])[C][C][C][C][C]=[C];111.0437:[C]([C])[C][C]([C]=O)O[C];111.1162:[C]([C])[C][C][C][C][C]=[C];113.0964:[C](=[C])[C][C][C][C]O[C];137.1323:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C]([C])[C]=[C][C][C][C][C]O[C];141.1268:[C]([C])[C]=[C][C][C][C][C]O[C];151.145:[C]([C])[C][C][C][C][C][C]=[C][C][C];165.1264:[C]([C])[C][C][C]=[C][C][C][C][C]O[C];225.2213:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C]O[C] 270.21949482 CNP0429905 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H5O]+;67.0552:[C5H8-H]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.0437:[C6H9O2-2H]+;111.1162:[C8H14]+H+;113.0964:[C7H11O+H]+H+;137.1323:[C10H18-H]+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;151.145:[C11H20-H]+;165.1264:[C11H19O-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA IITSKQNIRGQQPL 423.7998627288847 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;225.2213_219.8 22 63 1089 1089_CNP0429905 0.7220259430866268
0.6435723475753642 InChI=1S/C16H30O3/c1-12(11-14(17)19-5)7-8-13-15(2,3)9-6-10-16(13,4)18/h12-13,18H,6-11H2,1-5H3 796.0;796.0;796.0;348.0;1156.0;796.0;908.0;448.0;708.0;1244.0;796.0;1156.0;796.0;1244.0;1144.0;1044.0;808.0;1156.0;1303.0;1044.0;1044.0;908.0;708.0 2 55.0539:[C]([C])([C])[C];57.0327:[C]([C])([C])[O];67.0552:[C][C][C][C][C];71.0488:[C]([C])[C]([C])[O];75.044:C([C])(=O)O[C];81.0699:[C]([C])C([C])([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.0655:[C][C][C][C]([C])[O];95.0855:[C]([C])C([C])([C])[C][C];96.0886:[C]([C])C([C])([C])[C][C];97.1016:[C]([C])C([C])([C])[C][C];99.0806:[C][C][C]([C])[C][C]=O;109.1015:[C]([C][C][C][C])[C]([C])[C];111.1162:[C]([C][C])C([C])([C])[C][C];113.0964:[C][C][C]C([C])([C][C])[O];121.1023:[C]1[C][C][C]([C])[C]C1([C])[C];137.1323:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1124:[C]1[C][C]C([C])([C]([C])[C]1[C])[O];141.1268:[C]1[C][C]C([C])([C]C1([C])[C])[O];149.1314:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];151.145:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];165.1264:[C]([C][C]([C])[C][C]=O)[C]C([C])([C])[C];225.2213:[C]([C][C]([C])[C][C])[C]1C([C])([C])[C][C][C]C1([C])[O] 270.21949482 CNP0225868 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H12-H]+;85.0655:[C5H10O-H]+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;109.1015:[C8H14-H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H16O-H]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;165.1264:[C11H18O-H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA STBLELJDZUNFAX 415.5583337441194 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;225.2213_219.8 23 63 1089 1089_CNP0225868 0.7396063437216195
0.6158494966612438 InChI=1S/C16H30O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;696.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C][C])[C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C])[C][C];83.0857:[C]([C][C][C])[C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C]C([C][C])=O)[C][C];141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C])[C][C]C([C][C][C][C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C]C([C][C][C][C][C][C])=O 270.21949482 CNP0275063 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA SEWAOKNHYLYQEL 397.65753086482937 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0275063 0.6989266205876927
0.6104326966005271 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;696.0;896.0;696.0;448.0;1291.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;796.0;696.0;1291.0 2 55.0539:[C][C][C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C][C][C])[C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C]C([C][C][C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C])[C][C][C]C([C][C][C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C]C([C][C][C][C][C])=O 270.21949482 CNP0177032 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA BLGIAJAFLPDOCR 394.1598721852155 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0177032 0.6969155403831018
0.597018648052484 InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3 1044.0;796.0;796.0;696.0;1156.0;796.0;1156.0;1056.0;1156.0;1056.0;1144.0;796.0;896.0;1492.0;1392.0;1392.0;796.0;1144.0;1044.0;1244.0;1044.0;1144.0;1044.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])([C])[O];67.0552:[C]([C])[C]([C])[C];71.0488:[C]([C])([C])[C][O];81.0699:[C]([C][C])[C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.0655:[C]([C])[C]([C])[C][O];95.0855:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])[C]([C])[C][C][C];97.1016:[C]([C])[C]([C])[C][C][C];99.0806:[C]([C][C])[C]([C])[C][O];107.0853:[C]1[C][C][C]([C])[C][C]1[C];109.1015:[C]1[C][C][C]([C])[C][C]1[C];111.1162:[C]1[C][C][C]([C])[C][C]1[C];113.0964:[C]([C])C([C])([C][O])[C][C];121.1023:[C]1[C][C][C]([C])[C]([C])[C]1[C];137.1323:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];139.1124:[C]1[C][C][C]([C])[C]C1([C])[C][O];141.1268:[C]1[C][C][C]([C])[C]C1([C])[C][O];149.1314:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];151.145:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];165.1264:[C]([C])C1([C])[C][C][C]C([C])([C]1[C])[O];191.1428:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C] 270.21949482 CNP0215052 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H10O-H]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;107.0853:[C8H12-H]+;109.1015:[C8H12]+H+;111.1162:[C8H12+2H]+H+;113.0964:[C7H13O]+;121.1023:[C9H14-H]+;137.1323:[C10H17]+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H18-H]+;151.145:[C11H18]+H+;165.1264:[C11H18O-H]+;191.1428:[C13H21O-2H]+ UHFFFAOYSA OSLJXGPVHCLGHU 385.4983445661551 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;191.1428_227.8 23 63 1089 1089_CNP0215052 0.6010876192631144
0.578199429308937 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-15-13-14(11-12-17)16(18)19-15/h14-15,17H,2-13H2,1H3 796.0;796.0;1256.0;1056.0;1256.0;796.0;1256.0;1256.0;796.0;1056.0;1256.0;896.0;796.0;1168.0;1056.0;1256.0;808.0;696.0;796.0;1056.0;1256.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C][C])[O];67.0552:[C]([C])[C][C][C];71.0488:[C]([C][C][C])[O];81.0699:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C][O];95.0855:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];109.1015:[C]([C])[C][C][C][C][C][C];111.0437:[C]1([C])[C][C]([C])OC1=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C][O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][O] 270.21949482 CNP0197087 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H6O-H]+;67.0552:[C5H9-2H]+;71.0488:[C4H8O-H]+;81.0699:[C6H11-2H]+;83.0857:[C6H12-H]+;85.0655:[C5H9O]+;95.0855:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H11O]+;109.1015:[C8H15-2H]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA WTYOCFGPMRJBIX 373.346667737749 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 21 63 1089 1089_CNP0197087 0.7272272180120323
0.5587702714955131 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C][C][C]=O)C([C])=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C]C([C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C][C])=O 270.21949482 CNP0017694 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA YPCLNPGINNEYIB 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0017694 0.6454425858545032
0.5587702714955131 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])C([C][C][C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C]C([C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C][C]C([C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C]C([C][C])=O 270.21949482 CNP0214228 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA DRZROXXGLBIKCO 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0214228 0.6447000716730767
0.5587702714955131 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16(18)19/h14H,3-13H2,1-2H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])([C]C([C])=O)[C]=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C]C([C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C][C])=O 270.21949482 CNP0294262 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA GVHVXECTVZRTNB 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0294262 0.6447000716730767
0.5387829063485513 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;796.0;796.0;796.0;796.0;896.0;796.0;896.0;796.0;1291.0;796.0;348.0;708.0;796.0;796.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])[C][C]C([C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C][C][C][C][C]=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0287283 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H3O+H]+H+;71.0488:[C4H5O+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H7O+H]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H9O+H]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H11O+H]+H+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA ZVNHILZUTNYFGT 347.8951941542191 55.0539_259.7;57.0327_223.8;71.0488_519.5;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 16 63 1089 1089_CNP0287283 0.6363591566086407
0.52650067642166 InChI=1S/C16H30O3/c1-4-5-6-7-9-12-15(18-2)13-10-8-11-14-16(17)19-3/h8,10,15H,4-7,9,11-14H2,1-3H3 696.0;796.0;796.0;696.0;796.0;796.0;908.0;448.0;708.0;796.0;908.0;696.0;696.0;908.0;808.0;1303.0;708.0;696.0;1072.0 2 55.0539:[C]=[C][C][C];57.0327:[C]([C])O[C];67.0552:[C](=[C][C][C])[C];71.0488:[C]([C])[C]O[C];75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C](=[C])[C][C]O[C];99.0806:[C](=[C])[C][C]([C])O[C];109.1015:[C]([C])[C][C][C][C][C][C];111.0437:[C](=[C][C][C]C(=O)[O])[C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C](=[C])[C][C]([C][C])O[C];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C]([C][C]=[C])O[C];141.1268:[C]([C])[C][C][C]([C][C]=[C])O[C];149.1314:[C]([C])[C][C][C][C][C][C][C][C]=[C];151.145:[C]([C])[C][C][C][C][C][C][C][C]=[C];163.1496:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C]O[C] 270.21949482 CNP0145487 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.0437:[C6H8O2-H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+;137.1323:[C10H18-H]+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA KIQZCMAGKZPXBF 339.96448827117393 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;225.2213_219.8 19 63 1089 1089_CNP0145487 0.6826568829341483
0.5162617023308536 InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3 1044.0;796.0;796.0;696.0;1156.0;796.0;1156.0;1056.0;1156.0;1056.0;1144.0;796.0;1244.0;1492.0;1392.0;1392.0;796.0;1044.0;1156.0;1056.0 2 55.0539:[C]([C])[C][C];57.0327:[C][C][C][O];67.0552:[C]([C])[C]([C])[C];71.0488:[C]([C])([C])[C][O];81.0699:[C][C][C][C]([C])[C];83.0857:[C][C][C][C]([C])[C];85.0655:[C]([C])([C]([C])[C])[O];95.0855:[C][C][C][C]([C])[C][C];96.0886:[C][C][C][C]([C])[C][C];97.1016:[C][C][C][C]([C])[C][C];99.0806:[C][C][C]([C]([C])[C])[O];113.0964:[C]([C])C([C])([C])[C]([C])[O];121.1023:[C]1[C][C]C([C])([C])[C][C]1[C];137.1323:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1124:[C]1[C][C](C([C])([C])[C][C]1[C])[O];141.1268:[C]1[C][C](C([C])([C])[C][C]1[C])[O];149.1314:[C][C][C]1C([C])([C])[C][C][C][C]1[C];151.145:[C][C][C]1C([C])([C])[C][C][C][C]1[C];165.1264:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C])[O];191.1428:[C]1[C][C]([C]([C])[C])C([C])([C])[C]C1([C])[C][O] 270.21949482 CNP0073794 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H10O-H]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;113.0964:[C7H13O]+;121.1023:[C9H14-H]+;137.1323:[C10H16]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H18-H]+;151.145:[C11H18]+H+;165.1264:[C11H18O-H]+;191.1428:[C13H21O-2H]+ UHFFFAOYSA PUJQDHXZYPEITD 333.35312432980066 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;191.1428_227.8 20 63 1089 1089_CNP0073794 0.5711052139493609
0.5112822168925768 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3 796.0;708.0;1256.0;1056.0;1551.0;708.0;1156.0;1156.0;796.0;708.0;896.0;796.0;1168.0;1056.0;808.0;696.0;796.0;1056.0;1156.0 2 55.0539:[C][C][C][C];57.0327:[C]([C])[C]=O;67.0552:[C][C][C]([C])[C];71.0488:[C]([C])([C])[C]=O;75.044:[C]([C])([C][O])[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C][C][C]([C])[C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];111.0437:[C]1[C][C]([C])C(=O)O[C]1;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C][O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C])[C];225.2213:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C])[C][O] 270.21949482 CNP0232624 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H11O]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H13O]+;137.1323:[C10H18-H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H17O]+;151.145:[C11H20-H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA OEXPVULGTKWKEH 330.1378421949649 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0232624 0.6555036296172225
0.4845917891326585 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-11-14(17)15-12-10-13-16(18)19-15/h14-15,17H,2-13H2,1H3 796.0;708.0;1256.0;796.0;708.0;1156.0;808.0;796.0;796.0;896.0;796.0;1168.0;796.0;808.0;708.0;796.0;796.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C][C][C][C]=O;75.044:[C]([C])([C][O])[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C][O];96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];111.0437:[C]1[C][C]C(=O)O[C]1[C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];139.1124:[C]([C])[C][C][C][C][C][C]([C])[O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C])[O] 270.21949482 CNP0234732 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H10O-H]+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H12O-H]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H14O-H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H18O-H]+;151.145:[C11H20-H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA XQPFRDLDHNFCCR 312.9036808320412 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0234732 0.655979946182114
0.4735063153300873 InChI=1S/C16H30O3/c1-13(2)11-15(5,18)7-8-16(6,12-14(3)4)19-10-9-17/h13-14,17-18H,9-12H2,1-6H3 696.0;796.0;896.0;896.0;908.0;708.0;808.0;796.0;1397.0;1197.0;1197.0;1197.0;808.0;908.0;708.0;708.0;796.0;908.0;796.0 2 57.0327:[C]([C])([C])[O];71.0488:[C]#C[C]([C])[O];81.0699:[C]([C])([C])[C][C][C];83.0857:[C]([C])([C])[C][C][C];85.0655:[C]([C])[C][C]([C])[O];93.0694:[C]([C])([C])[C][C]([C])[C];95.0855:[C]([C])([C])[C][C]([C])[C];96.0886:[C]([C])([C])[C][C]([C])[C];97.1016:[C]([C])([C])[C][C]([C])[C];99.0806:[C]([C])([C])[C][C]([C])[O];105.0706:[C]#C[C]([C])[C][C]([C])[C];107.0853:[C]#C[C]([C])[C][C]([C])[C];109.1015:C(#[C])[C]([C])[C][C]([C])[C];111.0437:C(#[C])[C]([C])O[C][C][O];111.1162:C(#[C])[C]([C])[C][C]([C])[C];113.0964:[C]([C])([C])[C][C]([C])O[C];139.1124:C(#[C])C([C])([C][C]([C])[C])O[C];141.1268:C(#[C])C([C])([C][C]([C])[C])O[C];165.1264:C(#CC([C])([C])[O])[C]([C])[C][C]([C])[C] 270.21949482 CNP0244117 C16H30O3 57.0327:[C3H6O-H]+;71.0488:[C4H4O+2H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H10O-H]+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;105.0706:[C8H11-2H]+;107.0853:[C8H11]+;109.1015:[C8H12]+H+;111.0437:[C6H8O2-H]+;111.1162:[C8H12+2H]+H+;113.0964:[C7H14O-H]+;139.1124:[C9H14O]+H+;141.1268:[C9H14O+2H]+H+;165.1264:[C11H18O-H]+ UHFFFAOYSA JXYFVIQBROPVIH 305.74572720100656 57.0327_223.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;105.0706_315.7;107.0853_203.8;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7 19 63 1089 1089_CNP0244117 0.4517746284465472
0.3946284761956921 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19-2/h3-14H2,1-2H3 796.0;796.0;696.0;696.0;696.0;448.0;1291.0;796.0;696.0;896.0;796.0;696.0;708.0;1303.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C][C][C]=O)C([C])=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0289522 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;151.145:[C11H21-2H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA BRVFWSRSTZYJFM 254.81385680055007 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;151.145_207.8;225.2213_219.8 16 63 1089 1089_CNP0289522 0.6200396774760848
0.3650506392050299 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-2/h3-14H2,1-2H3 796.0;796.0;696.0;696.0;696.0;448.0;796.0;696.0;896.0;796.0;696.0;708.0;1303.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])C([C][C][C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0154558 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA URMFVVWQTUSWIU 235.7152788366244 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;225.2213_219.8 15 63 1089 1089_CNP0154558 0.6075759591756584
0.181286809368333 InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 796.0;708.0;708.0;708.0;908.0;1303.0;1103.0;796.0;708.0;708.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O 270.21949482 CNP0366817 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H4O2+2H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+ UHFFFAOYSA RAFYDKXYXRZODZ 117.05792629952973 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8 10 63 1089 1089_CNP0366817 0.701059746790048
1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 1256.0;348.0;708.0;448.0;1144.0;1068.0 2 79.0208:[c][c]c([c])O[C];84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])[C][C]c([c])oc=O;133.1002:[C](=[C])[C][C][C][C][c][c][c][c];140.0497:c1([C])[c]c([c]c(=O)o1)O[C];169.0761:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C] 208.109944372 CNP0241112 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA WQWQHCFZHDDBLY 230.91299950075404 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0241112 0.8638241847696169
0.9945564951294078 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 1420.0;348.0;708.0;1156.0;696.0;1060.0;1056.0 2 79.0208:c([C])([c][c])c=O;84.0312:c([C])([c])c(=O)o;91.0541:[C]([C])[C]=C([C])[c][c];127.0752:[C]([C])[C]=C([C])[c]oc=O;133.1002:[C]([C])[C]=C([C])[c][c][c][c][C];140.0497:c1([C])[c]c([C][O])[c]oc1=O;169.0761:[C]([C])[C]=C([C])c([c][C][O])oc=O 208.109944372 CNP0431198 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA LQZCOANANYLYJD 229.65602346328865 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0431198 0.8540778076765763
0.971408598277827 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 1244.0;448.0;1144.0;1244.0;612.0;1044.0;1091.0 2 79.0208:[C](=[C])[C][C][C]=O;84.0312:[C]([C]C(=O)[O])[C];91.0541:[C](=[C])[C]=[C][C][C][C];127.0752:[C][C][C]([C]C(=O)[O])[C][C];133.1002:[C](=[C])[C]=[C][C][C]1[C][C][C][C]1;140.0497:[C]1[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+;140.0497:[C7H9O3-H]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA GZTJZQTVWWHUNH 224.31087316915605 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0337423 0.9852833700086033
0.917050124156392 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 1244.0;1044.0;1144.0;448.0;696.0;1103.0 2 79.0208:[C][C]=[C]C([C])=O;84.0312:C([C])(=O)O[C][C];127.0752:C(=[C])([C])[C]([C])OC([C])=O;133.1002:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];140.0497:[C](=[C])[C]([C][C]=O)OC([C])=O;169.0761:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GEACSAQGZQDKCB 211.75879486149137 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0418025 0.9534047190361779
0.9160528041322624 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1672.0;896.0;1572.0;808.0;1224.0;908.0;1224.0;720.0 2 79.0208:[c][c][c][c][c][O];84.0312:[C][C]OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;115.0535:[c]1[c]c([C])[c][c]c1[C][C];127.0752:[C]([C])([C]OC([C])=O)[c][c];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:[C]([C]OC([C])=O)c([c])[c][O];169.0761:[C]([C])([C]OC([C])=O)c([c])c([c])[O] 208.109944372 CNP0134357 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA FUTSRKUYVFCLHC 211.52850070325744 79.0208_357.5;84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 8 31 580 580_CNP0134357 0.8320343714409546
0.9027409307753153 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 1068.0;348.0;1044.0;1156.0;708.0;1056.0 2 79.0208:[C](=[C]C(=[C])[C])[O];84.0312:[C](=[C])OC([C])=O;127.0752:[C]([C]=C([C])[C])[C]C(=O)[O];133.1002:[C]([C]=C([C])[C])[C][C]=[C][C]=[C];140.0497:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];169.0761:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O] 208.109944372 CNP0225583 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GBGOKTDQCPDZMS 208.45461609743057 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0225583 0.8476456463612496
0.9026424588067832 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 1592.0;1060.0;708.0;1903.0;696.0;696.0;1539.0 2 79.0208:[C](=[C])[C][C][C]=O;84.0312:[C]([C])[C]O[C]=O;91.0541:[C]([C])[C]1[C][C][C][C]1;127.0752:[C](=[C][C][C]OC([C])=O)[C];133.1002:[C](=[C][C])[C][C]1[C]([C][C][C]1)[C];140.0497:[C]1[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O 208.109944372 CNP0274371 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA DINQMNROFIPFOH 208.43187763981012 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0274371 0.979562630579501
0.8952340023411702 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 1404.0;1044.0;1504.0;1451.0;696.0;1244.0;1404.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C]=[C]C(=[C][C]1)[C];120.9805:[C](=[C])C1=[C][C]([O])OC1=O;127.0752:[C]([C])[C][C]C([C]=[C])([O])[O];140.0497:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];169.0761:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H2O2+H]+H+;91.0541:[C7H6]+H+;120.9805:[C6H3O3-2H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA JGIFAEPLZJPSHA 206.7211687356647 79.0208_357.5;84.0312_215.6;91.0541_220.8;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0337689 0.9075461557842405
0.8808798913316481 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 1256.0;708.0;1044.0;908.0;696.0;1156.0;1332.0 2 79.0208:[C]([C]=[C])=[C][C][O];84.0312:[C][C]=[C]C(=O)[O];91.0541:[C]([C])[C][C]=[C][C]=[C];127.0752:[C]([C]=[C][C]([C])[O])=[C][C][O];133.1002:[C]([C])[C][C]=[C][C]=[C][C][C][C];140.0497:[C]([C]=[C][C][O])=[C][C]O[C]=O;169.0761:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O] 208.109944372 CNP0278823 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA BYYWZVWSGWORCW 203.40661790728916 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0278823 0.8571044740246645
0.8770051982963525 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 796.0;348.0;1060.0;1144.0;1144.0;1091.0 2 79.0208:[C]1=[C][C][C]C1=O;84.0312:[C]([C])[C]C(=O)[O];127.0752:[C](=[C])[C][C][C][C]C(=O)[O];133.1002:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;140.0497:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O 208.109944372 CNP0255727 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KJWUKJXAYNQYSS 202.51190091636437 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0255727 0.9565417752506356
0.8667233915124635 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 808.0;972.0;808.0;1516.0;960.0;696.0;1892.0 2 79.0208:[C]([C]=[C])=[C][C]=O;84.0312:[C]([C])=[C]C(=O)[O];91.0541:[C]([C]=[C][C][C][C])=[C];127.0752:[C]([C])[C][C]OC([C]=[C])=O;133.1002:[C]([C])[C][C][C][C][C][C]=[C][C];140.0497:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];169.0761:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O 208.109944372 CNP0302876 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H15-2H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 200.1376980716093 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0302876 0.8829682836821557
0.8666300611604406 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1572.0;1784.0;348.0;1224.0;908.0;1684.0;720.0 2 84.0312:C([C])([C][O])([c])[O];91.0541:[c]1[c]c([C])[c][c][c]1;115.0535:[c]1[c]c([C])[c][c]c1[C][C];127.0752:[c]([c])c([c])C([C])([C][O])[O];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:c([c])([c])C([C])([C]O[C]=O)[O];169.0761:[c]([c])c([c])C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H7]+;115.0535:[C9H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA QRGXNNLNKJPFIX 200.11614688007927 84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0236641 0.8118843930890183
0.8440457962659262 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 1592.0;1144.0;1492.0;1539.0;696.0;1044.0;1091.0 2 79.0208:C([C])(=[C][C]=O)[C];84.0312:[C]([C]C(=O)[O])[C];91.0541:C1([C])=[C][C][C][C][C]1;127.0752:[C]([C]C(=O)[O])[C]([C])[C][C];133.1002:C1([C])=[C][C][C]2[C][C]1C2([C])[C];140.0497:[C]([C]C(=O)[O])[C]([C])[C][C]=O;169.0761:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O 208.109944372 CNP0072811 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+;140.0497:[C7H9O3-H]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA ONBITTFKDNJNTM 194.90114653176735 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0072811 1.0
0.8424516263558691 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 1256.0;348.0;1056.0;1508.0;1060.0;1068.0 2 79.0208:C([C])(=[C])c([c])o;84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])[C]=C([C])[c]oc=O;133.1002:[C]([C])[C]=C([C])[c][c][c][c][C];140.0497:c1([C])c([c][c]oc1=O)O[C];169.0761:[C]([C])=C([C])c([c][c]O[C])oc=O 208.109944372 CNP0210139 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA KZSUTXHYJQMHKM 194.53303197612223 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0210139 0.7809652929334875
0.8424516263558691 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1256.0;348.0;1056.0;1508.0;1060.0;1068.0 2 79.0208:[C]([C])=[C]c([c])o;84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])=C([C][C])[c]oc=O;133.1002:[C]([C])=C([C][C])[c][c][c][c][C];140.0497:c1([C])c([c][c]oc1=O)O[C];169.0761:[C]([C])C(=[C])c([c][c]O[C])oc=O 208.109944372 CNP0357342 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA WOFOASAKJXKYLB 194.53303197612223 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0357342 0.782661285162202
0.8379084778608733 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 1244.0;696.0;1408.0;1144.0;1244.0;1060.0 2 79.0208:[C](=[C])[C]([C])[C]=O;84.0312:C([C])([C][C]=O)=O;120.9805:[C]=[C]C([C]([C]=O)[C]=O)=O;127.0752:[C]([C])([C])C([C]C([C])=O)=O;140.0497:[C]([C])([C])C([C]([C]=O)[C]=O)=O;169.0761:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H2O2+H]+H+;120.9805:[C6H3O3-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KGJFFBOOYRBYNK 193.4839599299654 79.0208_357.5;84.0312_215.6;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0191456 0.9413410146610212
0.8177351018975152 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1044.0;1756.0;1044.0;1856.0;1144.0;696.0;1439.0 2 79.0208:[C](=[C][C]=[C])[C]=O;84.0312:[C]=[C][C]([C][O])[O];91.0541:[C]([C])[C]([C])C([C])=[C];127.0752:[C]1=[C][C]([C]([C][C]1[C])[O])[O];133.1002:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;140.0497:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;169.0761:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA JWUYTXSKGNYNRH 188.82566517621 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0357212 0.9660417146089052
0.8061012171575849 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 1404.0;808.0;1144.0;696.0;1308.0;1504.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]([C])O[C]=O;133.1002:[C]([C])[C][C][C][C]=[C][C]=[C][C];140.0497:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];169.0761:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O] 208.109944372 CNP0203151 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA BPZGLXVGANTPTC 186.13924995506665 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0203151 0.8640254090772099
0.8041826281666384 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 1772.0;1224.0;1224.0;1784.0;1224.0;1224.0;720.0 2 79.0208:[c]([C])c([c][c])[O];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])([C])[c][c]OC([C])=O;133.1002:[C]([C])([C])c1[c][c]c([C])[c][c]1;140.0497:c([C])([c][c]OC([C])=O)[c][O];169.0761:[C]([C])([C])c([c][c][O])[c]OC([C])=O 208.109944372 CNP0340243 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA GVKOUUKWAMUVSI 185.69622281635804 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0340243 0.7772053823343916
0.7979571888417804 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 1244.0;696.0;1408.0;1508.0;808.0;1508.0 2 79.0208:[C]([C])C(=[C])[C]=O;84.0312:[C]([C]=[C]O[C])=O;120.9805:[C]1=[C]C([C]=C(C1=O)[O])=O;127.0752:[C]([C])[C]C(C(=[C])O[C])=O;140.0497:[C]([C])C(C(=[C][C]=O)O[C])=O;169.0761:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;120.9805:[C6H2O3-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA WLWIMKWZMGJRBS 184.25868794864516 79.0208_357.5;84.0312_215.6;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0193014 0.8851756432007922
0.7891335552418728 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 1244.0;1060.0;1656.0;696.0;1144.0;1103.0 2 79.0208:C1([C][C]([C])[C]1)=O;84.0312:C([C])(=O)O[C][C];127.0752:[C]([C])=[C][C]([C])OC([C])=O;133.1002:C1([C])=[C][C][C]2[C][C]1C2([C])[C];140.0497:C([C])(=O)O[C]([C])[C]C([C])=O;169.0761:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O 208.109944372 CNP0107815 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA KGXJGLWCNAGVOS 182.22119624759483 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0107815 0.8952483821284574
0.7877153984092458 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 1772.0;1224.0;1224.0;1684.0;1224.0;1684.0;720.0 2 79.0208:[c]([C])[c]c([c])[O];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])([C])c([c][c][O])[c][O];133.1002:[C]([C])([C])c1[c][c]c([C])[c][c]1;140.0497:c([C])([c][c][O])[c]OC([C])=O;169.0761:[C]([C])([C])c([c][c]OC([C])=O)[c][O] 208.109944372 CNP0245370 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA CWCSFUVEQALPSV 181.89372539961045 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0245370 0.7695296420156522
0.7822832904066707 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 1784.0;1224.0;1572.0;1684.0;1224.0;1684.0;720.0 2 79.0208:c([C])([c])[c][c][O];84.0312:C([C])(=O)O[c][c];91.0541:[c]([c])c([C]([C])[C])[c];127.0752:[C]([C])([C])c([c])c([c][O])[O];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:c([C])([c])c([c][O])OC([C])=O;169.0761:[C]([C])([C])c([c])c([c]OC([C])=O)[O] 208.109944372 CNP0222629 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA IBNFOXCGDBXGSV 180.63938104712375 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0222629 0.7649174066240012
0.7624178964534046 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 808.0;1672.0;348.0;1224.0;1784.0;908.0 2 84.0312:[C]([C])[C]C(=O)[O];91.0541:[c]1[c][c]c([C])[c][c]1;127.0752:[C]([C][c][c])[C][C]C(=O)[O];133.1002:[c]1[c][c]c([C])c([c]1)[C][C][C];140.0497:[C]([C][c][c])[C]([C]C(=O)[O])[O];169.0761:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H8O2+2H]+H+;133.1002:[C10H10+2H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 176.05220334311096 84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0081058 0.7771573145371353
0.7565308745852044 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 1244.0;1044.0;1656.0;1144.0;696.0;1256.0 2 79.0208:[C][C]=C([C]=O)[C];84.0312:[C]1[C]C(=O)O[C]1;127.0752:[C]1([C])[C]([C])[C]([C])OC1=O;133.1002:[C]1[C]=[C][C]([C])[C][C][C]1[C][C];140.0497:[C]([C])([C][C]O[C]=O)[C][C]=O;169.0761:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O 208.109944372 CNP0098539 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H15-2H]+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AACLWACKHXOGDA 174.69281346539833 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0098539 0.9014610035477212
0.7514732483231505 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 1168.0;348.0;1056.0;1420.0;1508.0;1060.0 2 79.0208:[C]([C])c([c])c=O;84.0312:c([c])([C][O])c=O;91.0541:[C]([C])=C([C])[c][c][c];127.0752:[C]([C])[C]=C([C])[c]oc=O;140.0497:[c]1[c]c([C]([C])[O])c(=O)o[c]1;169.0761:C([C])(=[C])c([c])oc([c][C]([C])[O])=O 208.109944372 CNP0071837 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA VSEOEXSPCMUHTQ 173.52494181487367 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0071837 0.7383155139507053
0.7416426116441837 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 960.0;1044.0;1144.0;696.0;1144.0 2 84.0312:[C][C]=[C]C(=O)[O];127.0752:[C]([C])[C]([C])[C]=[C]C(=O)[O];133.1002:[C]([C])[C]1[C][C][C]([C][C])[C]=[C]1;140.0497:[C]1[C][C]([C]C1=O)[C]C(=O)[O];169.0761:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O] 208.109944372 CNP0276170 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA ONMAUQRMJXNSCG 171.2549200123313 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0276170 0.9719564219482737
0.7394590229359322 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 1772.0;1572.0;1584.0;348.0;1224.0;908.0;1784.0 2 79.0208:[c]([c])[c][c][C][O];84.0312:[C]([C][C]=O)([c])[O];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[c]1[c][c]c([C])c([c]1)[C][C];127.0752:c([C])([c])[c][C]([C][C]=O)[O];140.0497:[c]([c])[c][C]([C]C(=O)O[C])[O];169.0761:[C]([C])OC([C][C]([c]c([C])[c])[O])=O 208.109944372 CNP0296270 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;115.0535:[C9H9-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 170.750700994033 79.0208_357.5;84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0296270 0.7464158562549552
0.7290872206586466 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 960.0;696.0;1144.0;960.0;1144.0 2 84.0312:[C](=[C])[C]C(=O)[O];127.0752:[C]([C])[C]([C])[C][C]C(=O)[O];133.1002:[C]([C])[C]([C])C(=[C][C])[C][C]=[C];140.0497:[C]([C])C(C(=[C])[C]C(=O)[O])=O;169.0761:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O] 208.109944372 CNP0431764 C12H16O3 84.0312:[C4H4O2]+;127.0752:[C7H11O2]+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MZCVJQJMKGISLR 168.35571701995622 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0431764 0.8923483336494984
0.7266373868981427 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 1572.0;1324.0;1672.0;1684.0;448.0;1672.0 2 79.0208:[c][c][c]c([c])[O];84.0312:[c]([C][O])c([c])[O];91.0541:[C]([C])=[C][C][C][c][c];127.0752:[C](=[C])[C]([C][c][c][C][O])[O];140.0497:c([c])([C][C][O])c([C][O])[c][O];169.0761:[c]1[c][c]c(c([C][O])c1[C][C][O])[O] 208.109944372 CNP0132935 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OUIAYMYHBTUCQR 167.79001855804006 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0132935 0.7474311893673559
0.7265707354602855 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 1404.0;808.0;1144.0;1144.0;1920.0;1504.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]OC([C])=O;133.1002:[C]([C])[C][C][C]C([C])=[C][C]=[C];140.0497:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];169.0761:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1 208.109944372 CNP0085940 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KJURTCMSBATNFW 167.7746278746034 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0085940 0.8299648834792704
0.7258662120044679 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1672.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c])[c][c];127.0752:[c]([C])c([c][c]O[C])O[C];140.0497:[c]([c]c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AUNAUZZQBAIQFJ 167.61194425020193 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0143891 0.7349145517558708
0.7257440400112369 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 1672.0;808.0;1224.0;908.0;1224.0;808.0 2 79.0208:[c]([c])c([c][c])[O];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[C]([C])[C]c1[c][c][c][c][c]1;127.0752:[C]([C][C][C]C(=O)[O])[C][c];133.1002:[C]([C][C])[C]c1[c][c][c][c][c]1;169.0761:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H11O2]+;133.1002:[C10H11+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 167.58373314878995 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0194118 0.7840353372914474
0.7255041152975377 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 1772.0;796.0;1224.0;896.0;1224.0;808.0 2 79.0208:[c]([c])c([C][O])[c];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[c]1[c][c]c([C][C][C])[c][c]1;127.0752:[C]([C][C][c][c])[C]C(=O)[O];133.1002:[c]1[c][c]c([C][C][C])c([c]1)[C];169.0761:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 79.0208:[C5H5O-2H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H11+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 167.52833141349532 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0201270 0.7637692250751695
0.7247001004470207 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 1772.0;1584.0;1584.0;1584.0;448.0;1672.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c])[c][c];127.0752:[c]([C])[c]c([c]O[C])O[C];140.0497:c([c])(c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0286854 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA BPLQKQKXWHCZSS 167.3426739327193 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0286854 0.7366544146404262
0.7229004682436464 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c])[c][c];127.0752:[c][c]c(c([c])O[C])O[C];140.0497:[c]([c]c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RKFAZBXYICVSKP 166.92711546264 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0204500 0.7257000609011731
0.7229004682436464 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c][c])[c];127.0752:[C](=[C])[c]c([c]O[C])O[C];140.0497:[c]([c])c(c([c]O[C])O[C])[O];169.0761:[c]1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA BWDCJRUCCWZCIY 166.92711546264 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0265837 0.7261694812188486
0.7217343566861992 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 1772.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c])[c][c];127.0752:[c]([c])[c]c([c]O[C])O[C];140.0497:c([c])(c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RRXOQHQFJOQLQR 166.65784514515735 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0214823 0.7258963140398421
0.7167494605340887 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 1684.0;808.0;1224.0;908.0;1224.0;908.0 2 79.0208:[c][c][c]c([c])[O];91.0541:[c]1[c][c][c][c]c1[C];115.0535:[C][C][C]c1[c][c][c][c][c]1;127.0752:[C]([C][C][c][c])[C]C(=O)[O];133.1002:[C]([C][C]c1[c][c][c][c][c]1)[C];169.0761:[C]([C][C][c][c][c]O[C])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H10+2H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 165.50676782247376 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0184870 0.7767226333268479
0.7153641077606465 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 1256.0;1056.0;1044.0;1168.0;1060.0;708.0 2 79.0208:C([C])(=[C])c([c])o;84.0312:c([C])([c])c(=O)o;91.0541:C([C])(=[C][C][C])[c][c];127.0752:C([C])(=[C][C]([C])[O])c([c])o;140.0497:[C](=[C][C]([C])[O])c([c])oc=O;169.0761:[c]([c])c(C([C])=[C][C]([C])[O])oc=O 208.109944372 CNP0131674 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GCFLNLMFXNZUSH 165.18687185819152 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0131674 0.721379689960518
0.7081292040955974 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 796.0;348.0;1044.0;1244.0;1144.0;1091.0 2 79.0208:[C]1[C][C]=[C]C1=O;84.0312:[C]([C]C(=O)[O])=[C];91.0541:[C]([C])[C]=[C][C][C]=[C];127.0752:[C][C]C([C]C(=O)[O])=[C][C];133.1002:[C]([C])[C]=[C][C]C1=[C][C][C][C]1;140.0497:[C]1[C]C([C]C(=O)[O])=[C]C1=O 208.109944372 CNP0107902 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+ UHFFFAOYSA QAAHGFINENUHAR 163.51623855179605 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7 6 31 580 580_CNP0107902 0.9344378357334188
0.6894072451889138 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 1044.0;1044.0;1508.0;696.0;1551.0 2 84.0312:[C]1[C]C(=O)O[C]1;127.0752:[C]([C])[C][C]1[C][C]C(=O)O1;133.1002:[C]([C])[C][C]1C([C])=C([C])[C][C]1;140.0497:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;169.0761:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O 208.109944372 CNP0122661 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA QKLQQLIQCZVCLR 159.19309486412388 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0122661 0.8511555252551211
0.6764086542971056 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 960.0;1244.0;1856.0;1656.0;1492.0;1320.0 2 84.0312:C([C])(C(=[C])[O])=O;91.0541:[C]([C])C([C])([C])[C]=[C];127.0752:[C]([C])[C]([C])[C]=C([C]=O)[O];133.1002:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;140.0497:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];169.0761:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O] 208.109944372 CNP0275645 C12H16O3 84.0312:[C4H3O2]+H+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA YYZLPVJGLXFPJT 156.19155125201326 84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0275645 0.8478533081479451
0.6733455300538882 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 1684.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([c][c]O[C])[O];127.0752:[C](=[C])c([c]O[C])[c]O[C];140.0497:c([c][c]O[C])([c][c]O[C])[O];169.0761:c1([c]c([c]c([c]1)O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA YBMDBMYALSGVCL 155.48423604516844 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0238736 0.7029285637020967
0.6647583926902776 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 1244.0;696.0;696.0;1156.0;1672.0;1508.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])(c=O)O[C];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])[c][c]c(c=O)O[C];140.0497:c([c])(c(c([c])O[C])=O)O[C];169.0761:[C]([C])[c][c]c(c([c]O[C])=O)O[C] 208.109944372 CNP0234020 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA JPBHGQAHCMRPCG 153.50135439941212 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0234020 0.7036679821726866
0.6526133304313914 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 1015.0;1477.0;360.0;1017.0 2 79.0208:[c]c1-[c]n[c]n1;84.0312:[C]([C][N][c][n])[O];127.0752:[C]([C][N][c]nc=[N])O[C];193.0729:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 79.0208:[C4HN2+H]+H+;84.0312:[C3H6N2O-2H]+;127.0752:[C5H10N3O-H]+;193.0729:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 150.6969016440893 79.0208_357.5;84.0312_215.6;127.0752_315.5;193.0729_231.3 4 31 580 580_CNP0196455 0.6846113875468741
0.6516219475928011 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 1504.0;796.0;708.0;1256.0;1520.0;1592.0 2 79.0208:c([C])([c][C])c=O;84.0312:c([C][O])([c])c=O;91.0541:[C]1[C][C]([C])[C][c][c]1;127.0752:[c]([C][O])[c]oc([C])[c][C];140.0497:c1([C][O])[c]oc([C])[c]c1=O;169.0761:[C]1[C][C][C]c(c1o)c([c][C][O])=O 208.109944372 CNP0342117 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA CVHITWPBDVBDIQ 150.46797845917686 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0342117 0.6939015266966618
0.6461949107903026 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1420.0;960.0;1044.0;1224.0;708.0 2 79.0208:[c]([c])[c]C([C])=O;84.0312:[c]([C])[c]oc=O;127.0752:[C]([C])([C])[C]c([c])c(=O)o;140.0497:c([C])([c])c(C([C])=O)oc=O;169.0761:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O 208.109944372 CNP0352046 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA FPUGWADQANRFDU 149.21480511271093 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0352046 0.6865398322165337
0.6269745633037047 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 1684.0;348.0;1324.0;1684.0;1772.0;1584.0 2 79.0208:c([c])([c][c][O])[C];84.0312:[c]([c][c][O])[C][O];91.0541:[C]([C]=C([C])[C])[c][c];127.0752:c([c]c([C])[c][O])([c])[C][O];133.1002:[C]([C]=C([C])[C])[c][c]c([c])[C];140.0497:c1([c][c]c(c([c]1)[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA IGPVDMRGJYQIFC 144.77657702313385 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7 6 31 580 580_CNP0187823 0.6864548514799484
0.6246972807931807 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 1772.0;896.0;1572.0;808.0;1224.0;1684.0 2 79.0208:[c]([c])c([c])[C][O];84.0312:[C]([C])C(=O)O[C];91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C])[C]C(=O)O[C][C][c];140.0497:c([c])([c])[C]([C]OC([C])=O)[O];169.0761:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O] 208.109944372 CNP0018655 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 144.25072288791813 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0018655 0.6953404541843083
0.6177175344969171 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1684.0;896.0;1572.0;720.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([C])C(=O)O[C];91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C])[C]C(=O)O[C][c][c];140.0497:[c]([c][c][C]O[C]=O)[c]O[C];169.0761:[C]([C])C(=O)O[C][c][c][c][c]O[C] 208.109944372 CNP0281073 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H6]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MEPOOZLETHNMSR 142.63900873489365 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0281073 0.6853215289500076
0.6021261548717078 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1672.0;896.0;1944.0;808.0;1672.0;1224.0 2 79.0208:[c]([c][c])c([c])[O];84.0312:[C]1([C])[C]O[C]O1;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]1([C])[C]([C])O[C]([C][c])O1;140.0497:[c]([c][c][C][C]([O])[O])c([c])[O];169.0761:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O] 208.109944372 CNP0120683 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H11O2]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA LZNLGTWGIXTYMF 139.03875649928162 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0120683 0.6842961835738401
0.5981349684959801 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 2032.0;1932.0;1932.0;1268.0;1224.0;1224.0 2 79.0208:c([c])([C])c([c])[O];84.0312:[c]([C][C][O])[c][O];91.0541:c1([C])[c][c][c][c][c]1;127.0752:[c]1[C][C](C([C])([C])O[c]1)[O];140.0497:c([c][c][O])([C][C][O])c([c])[O];169.0761:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O] 208.109944372 CNP0275519 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA XTOWVQLHFKLDOP 138.1171396816958 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0275519 0.6781696443224531
0.5913152733918566 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 2020.0;1584.0;1920.0;1156.0;1224.0;1784.0 2 79.0208:[c]([c])c([c])[C][O];84.0312:[c]([c])[C]([C][O])[O];91.0541:[c]1[c][c]c([c][c]1)[C];127.0752:c1([c])[c][C]([C]([C][C]1)[O])[O];140.0497:c1([c])[c][C]([C]([C][C]1[O])[O])[O];169.0761:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O] 208.109944372 CNP0308962 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H5+H]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 136.54238342952203 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0308962 0.6720297781845613
0.5840843645732926 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 348.0;1044.0;1156.0;1056.0 2 84.0312:[C]1([C])[C]OC1=O;127.0752:C=1([C][C]([C]([C])[C]1)[O])[C][O];133.1002:[C]([C]=C([C])[C])[C]1[C]=[C][C][C]1;140.0497:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O] 208.109944372 CNP0224266 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+ UHFFFAOYSA UGNVBODTSYDQPO 134.87267258511096 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7 4 31 580 580_CNP0224266 0.7506695052995415
0.5817279800615329 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 1392.0;696.0;1392.0;1144.0;1756.0 2 79.0208:[C]=[C]C([C]=[C])=O;84.0312:[C](=[C][C]=O)[C][O];127.0752:[C]([C])[C][C]([C]=[C][C]=O)[O];140.0497:[C](=[C]C([C]=[C][C][O])=O)[C][O];169.0761:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O] 208.109944372 CNP0080116 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MPVZRKBKGSHLGP 134.3285527695234 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0080116 0.8738237216393753
0.5771965489031267 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 1584.0;908.0;708.0;1224.0;1784.0 2 84.0312:[C]([C])OC([C])=O;91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C])OC([C][c][c][c])=O;140.0497:[C]([C])OC([C]([c][c][c])[O])=O;169.0761:[C]([C])O[C]([c][c][c])C(=O)O[C][C] 208.109944372 CNP0390404 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 133.28218640870463 84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0390404 0.6617876060913417
0.577060662570524 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 1584.0;896.0;1572.0;1224.0;1224.0 2 79.0208:[c]([c])c([c])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C]OC([c][c])=O;140.0497:[C]([C])OC([c][c][c]O[C])=O;169.0761:[C]([C])[C][C]OC([c][c][c]O[C])=O 208.109944372 CNP0094907 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 133.2508084880522 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0094907 0.6619969524868274
0.577060662570524 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 1584.0;1572.0;896.0;1224.0;1224.0 2 79.0208:[c][c][c][c][C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]OC([c])=O;140.0497:[C]([C])[C]OC(c([c])[c][O])=O;169.0761:[C]([C])[C][C][C]OC(c([c])[c][O])=O 208.109944372 CNP0241972 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H11O2]+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 133.2508084880522 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0241972 0.6660560522063239
0.572757488069698 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 1572.0;1584.0;1572.0;2167.0;1672.0;1324.0 2 79.0208:[c][c]c([c])[C]=O;84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])([C])[C]c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];140.0497:[c]([c]c([c]O[C])O[C])[C]=O;169.0761:[C]([C])C([c][c]c([c]O[C])O[C])=O 208.109944372 CNP0078144 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA FGVRUUHJVIWSEN 132.2571495566913 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0078144 0.6698222974927913
0.5711063275846533 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 1772.0;1224.0;1224.0;1684.0;1672.0;2167.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])[C]c([c])[c][c];127.0752:[C]([C])Oc([c])c([c])O[C];140.0497:C([C])(=O)Oc([c])c([c])O[C];169.0761:[C]([C])[c][c]c([c]OC([C])=O)O[C] 208.109944372 CNP0412953 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA IXIJPFDYLOLJQN 131.8758751364325 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0412953 0.6674278811492919
0.5676374674721475 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1044.0;1044.0;1508.0;696.0 2 84.0312:C([C])([C][C]=O)=O;127.0752:[C]([C])([C])[C]C([C][C]=O)=O;140.0497:[C]([C])[C]C([C]([C]=O)[C]=O)=O;169.0761:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O 208.109944372 CNP0183094 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA FCVXRNBJCWRZTA 131.07487024300528 84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 4 31 580 580_CNP0183094 0.8051442284006729
0.5655584614616176 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1584.0;1224.0;1572.0;1684.0;1772.0;1672.0 2 79.0208:[c]([C])[c][c][C]=O;84.0312:[c]([C]=O)[c]O[C];91.0541:c([C])([c][C])[c][c][C];127.0752:c([C])([c][c]O[C])[c]O[C];140.0497:c([C]=O)([c][c]O[C])[c]O[C];169.0761:c([C])(c([C]=O)[c]O[C])c([c])O[C] 208.109944372 CNP0362023 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA OZPXKDPPORMRFL 130.59480072913374 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0362023 0.6488901879560868
0.5646741964235904 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1672.0;1224.0;1672.0;1224.0;1224.0 2 79.0208:c([C])([c])[c][C]=O;84.0312:c([c])([c][c][O])[O];127.0752:[C]([C])([C])[C]C([c][c][O])=O;140.0497:c([c])([c]c([c]C([C])=O)[O])[O];169.0761:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O 208.109944372 CNP0115578 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;127.0752:[C7H10O2]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA NGAJEWUVPCMBSA 130.3906124368492 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0115578 0.6788922016409596
0.5642671710316978 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 1584.0;1572.0;1572.0;1224.0;1224.0 2 79.0208:[c][c][c][c][C]=O;84.0312:[C]([C])OC([c])=O;127.0752:[C]([C][C]([C])[C])OC([c])=O;140.0497:[c]([c])c([c]C(=O)O[C][C])[O];169.0761:[C]([C][C]([C])[C])OC(c([c])[c][O])=O 208.109944372 CNP0415725 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;127.0752:[C7H11O2]+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 130.29662498273433 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0415725 0.656913621573153
0.5624281414108565 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1684.0;1572.0;1684.0;2144.0;1772.0;1324.0 2 79.0208:c([C])([c][c])[c][O];84.0312:[c]([c][c][O])O[C];91.0541:[C]([C])[C]c([c])[c][C];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];140.0497:c([C])([c]O[C])c([c][C][O])[O];169.0761:[C]1[C]c([c][c]O[C])c([C]O1)[c][O] 208.109944372 CNP0342213 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA OQMJILQCXYKZEM 129.87196913681512 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0342213 0.6581670634237622
0.5549309816488196 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 1684.0;896.0;1572.0;1224.0;1784.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([C])C(=O)O[C];127.0752:[c]([c])c([c][c])O[C][C][O];140.0497:[c]([c])c([c])O[C][C]O[C]=O;169.0761:[c]([c])[c]O[C][C]OC([C]([C])[C])=O 208.109944372 CNP0002509 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 128.14077748842683 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0002509 0.6498020840301938
0.5396521724727313 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 1504.0;1504.0;1392.0;1492.0;1592.0 2 79.0208:C([C])([C]=[C][C])=O;84.0312:C([C])([C]=[C][O])=O;127.0752:[C]1([C])[C]C([C])([O])O[C]=[C]1;140.0497:[C]([C])C(=[C]C([C])=O)O[C][O];169.0761:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O] 208.109944372 CNP0231955 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H2O2+H]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA ZPAFPTCWXXUNSP 124.61270183277664 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0231955 0.7437608618861087
0.5395417603219897 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 1932.0;1268.0;1932.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([c]c([c])[O])[O];127.0752:[C]1([C]C([C])([C])O[c][c]1)[O];140.0497:[c]1[c]c([c]c([C][O])c1[O])[O];169.0761:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C] 208.109944372 CNP0330762 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OGDIMNNYYGBSQY 124.58720623186755 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0330762 0.6514046445079499
0.5385122073278384 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 1684.0;1572.0;1572.0;1224.0;1920.0 2 79.0208:[c]([c][c])[c][c][O];84.0312:[c]1[c][C]([C]O1)[O];127.0752:[C]([C])[C][C]([C]O[c][c])[O];140.0497:c1([c])[c]O[C]([C]([C])[O])[C]1[O];169.0761:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O] 208.109944372 CNP0192356 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 124.34946906184312 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0192356 0.6512360803138942
0.5323350020940922 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1684.0;1572.0;1256.0;1572.0;1772.0 2 79.0208:[c]([C])[c][c][c][O];84.0312:c([c][c][O])([c])[O];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];140.0497:c1([C][O])c([c]c([c][c]1)[O])[O];169.0761:[C]([C])[C]([C])O[C][c]c([c][c][O])[O] 208.109944372 CNP0219460 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA NHADDZMCASKINP 122.92307207278702 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0219460 0.6441249872968704
0.5299389624520844 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1572.0;1224.0;1672.0;1672.0;1572.0 2 79.0208:[c]([c][c][c])[c][O];84.0312:c([c])([c])C(=O)[O];133.1002:[c][c][c][c][c][C]C([C])([C])[C];140.0497:[c]([c]c([C])c([c])[O])C(=O)[O];169.0761:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;133.1002:[C10H13]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA PZYGTLTUCDNZNO 122.36979537212828 79.0208_357.5;84.0312_215.6;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0081555 0.6465177331882367
0.5288947309153466 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1672.0;1224.0;1224.0;1772.0;1772.0 2 79.0208:[c]([C])[c][c][C]=O;84.0312:[c]([C]=O)c([c])[O];127.0752:[C]([C])([C])[c]c([C]=O)[c][O];140.0497:[c]([C])c([c]c([c][C]=O)[O])[O];169.0761:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O] 208.109944372 CNP0278112 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA FJQJNRSBMDNOON 122.12866873580684 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0278112 0.6531746756888135
0.5144237786575767 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 1684.0;1584.0;1584.0;908.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[c]1[c]c([c]c(c1O[C])O[C])[C][O] 208.109944372 CNP0177270 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA DARGUPSDBIBHDD 118.78713774433302 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0177270 0.6309149222333711
0.5107824584469526 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 1684.0;1324.0;1584.0;708.0;1224.0 2 79.0208:[C]([C][c][c])[C]=O;84.0312:[C]([C][c])C(=O)[O];91.0541:[c]1[c][c][c][c]c1[C];140.0497:[C]([C]c([c])[c][c][O])C(=O)[O];169.0761:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O] 208.109944372 CNP0398655 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H6]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA QXOWDBUIALLDFJ 117.94630957235508 79.0208_357.5;84.0312_215.6;91.0541_220.8;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0398655 0.6434337042231768
0.5091192479803599 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1584.0;1324.0;1672.0;1772.0;1772.0 2 79.0208:c([c])([c][c][c])[O];84.0312:[c]([c][c]O[C])[O];127.0752:[C]([C])[C]C([c][c][c][O])=O;140.0497:[c]([c]c([c][c][O])O[C])[C]=O;169.0761:[C]([C])C([c][c]c([c][c][O])O[C])=O 208.109944372 CNP0190688 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA POKNVCOSKICLQR 117.56225265471312 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0190688 0.6745198297663764
0.5064037681865516 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 1684.0;348.0;1324.0;1684.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([c][c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];127.0752:c([C])([c])c(c([c])O[C])[O];140.0497:[c]1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA SOEJSSSCVQVNAV 116.93521307044116 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0329153 0.634598334179284
0.5053997667614161 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 1772.0;348.0;1324.0;1672.0;1772.0 2 79.0208:c([C])([c][c][O])[c];84.0312:c([c])([c][O])O[C];91.0541:[C]([C]=[C][C])c([c])[c];127.0752:c([C])([c])[c]c([c][O])O[C];140.0497:[c]1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA BQCQHESFXOXBSX 116.70337608986009 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0400425 0.6331210050697536
0.488100095519981 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 1672.0;896.0;808.0;1672.0;1224.0 2 79.0208:[c]([c][c])c([c])[O];84.0312:[C]([C][C]([C])[O])=O;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C][c])[C]([C]C([C])=O)[O];169.0761:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O] 208.109944372 CNP0091337 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H11O2]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA UQCZHQXVWIAYFM 112.70865711312338 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0091337 0.6616535734586739
0.4879341304465997 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 1684.0;896.0;808.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C][C][C]O[C]=O;91.0541:[c]1[c]c([C])[c][c][c]1;127.0752:[C]([C][C]OC([C])=O)[c][c];169.0761:[C]([C][C]O[C]=O)[c][c][c][c]O[C] 208.109944372 CNP0417711 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MAPCCKNBCOANEQ 112.67033362021654 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0417711 0.6291776936244382
0.4836008036489341 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 896.0;348.0;1224.0;1684.0 2 84.0312:[C]([C])OC([C])=O;91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C][C])C(=O)O[C][C][c];169.0761:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 111.66971213155055 84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0286415 0.6277214418857214
0.4835711027824695 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1244.0;808.0;696.0;1592.0 2 79.0208:[C]1[C][C]OC1=[C];84.0312:[C]([C][C]=O)[C]=O;140.0497:[C]1[C]C(C(C1=O)=C([C])[O])=O;169.0761:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O 208.109944372 CNP0228188 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA AFHDYMGMZUYZQT 111.66285381538748 79.0208_357.5;84.0312_215.6;140.0497_278.7;169.0761_320.7 4 31 580 580_CNP0228188 0.750387822604325
0.481532836611155 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1492.0;1144.0;1539.0;1492.0;1144.0 2 79.0208:[C]([C]=[C][C][C])=O;84.0312:[C]([C][C]=O)[C][O];91.0541:[C]1[C][C][C]=[C][C]1[C];127.0752:C([C])([C]=[C]C([C])([C])[O])=O;169.0761:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O] 208.109944372 CNP0263376 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OQEKJZFTTUNKRZ 111.19219165998832 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0263376 0.8291328651674568
0.4762084925585099 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 796.0;348.0;696.0 2 91.0541:[C]([C][C]=[C][C]=[C])=[C];127.0752:[C]([C])=[C][C][C][C]C(=O)[O];133.1002:[C]([C][C]=[C][C]=[C])=[C][C][C][C] 208.109944372 CNP0135072 C12H16O3 91.0541:[C7H8-H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+ UHFFFAOYSA ZRIOISYGDYRQIK 109.96273140441804 91.0541_220.8;127.0752_315.5;133.1002_305.0 3 31 580 580_CNP0135072 0.7204563896236537
0.4743543267741485 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1572.0;1324.0;1572.0;1224.0;1672.0 2 79.0208:[c][c][c]c([c])[O];84.0312:[c]([C][O])c([c])[O];91.0541:[C][C]=[C][c][c][c][c];127.0752:[C]([C]=[C][c][c][C][O])[C][O];169.0761:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O] 208.109944372 CNP0354162 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 109.53458042157948 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0354162 0.6114487435339795
0.4662322878990055 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 808.0;1156.0;1803.0;696.0 2 79.0208:[c]1[c]c([c]o1)[C];84.0312:[C]([C][C]([C])[O])=O;127.0752:[C]1[C][C]OC1([C])[C][C]=O;169.0761:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA YKWSUSNJLLZKDK 107.65909606285848 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0102888 0.6270338120095111
0.46466598560208 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 1684.0;1324.0;708.0;1684.0;1684.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]1([C]O[c])[C]O1;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[c]([c][c][C][C]O[C])[c][O];169.0761:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1 208.109944372 CNP0125478 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA UEOWFGJMGUIGHC 107.29741650135048 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0125478 0.6062090105521116
0.4568846899758655 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 696.0;808.0;708.0;448.0 2 79.0208:[C]#CC#C[C][O];91.0541:[C]([C])[C]C#CC#[C];115.0535:[C]([C])[C]C#CC#C[C]=[C];127.0752:C(#[C])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 79.0208:[C5H2O]+H+;91.0541:[C7H5+H]+H+;115.0535:[C9H7]+;127.0752:[C7H9O2+H]+H+ UHFFFAOYSA FRCQILBDHYIEHQ 105.5006141882992 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5 4 31 580 580_CNP0106638 0.6079378047205374
0.4519273567926042 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1684.0;1584.0;1584.0;1672.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C][C])c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C](=[C][C][O])[c][c]c([c]O[C])O[C] 208.109944372 CNP0205385 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA CHBJKIQNRSVFBW 104.35590151342772 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0205385 0.5974921389698252
0.4514738202107394 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1684.0;1584.0;1572.0;1684.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C][C]=[C]c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C]([C]=[C][c][c]c([c][O])O[C])[C][O] 208.109944372 CNP0191833 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA HJXARZMWFOEQTO 104.251174020926 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0191833 0.5981500448991173
0.4512963859475813 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;1584.0;1584.0;1684.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C])c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C](=[C][C][O])[c][c]c([c]O[C])O[C] 208.109944372 CNP0199393 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA LRQNQHSEOIQDTL 104.21020214300594 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0199393 0.5964642413877563
0.4497107419351206 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1672.0;1268.0;1224.0;1224.0 2 79.0208:[c]1[C][C]Oc1[c];91.0541:c1([C])[c][c][c][c][c]1;127.0752:[c]1[C][C](C([C])([C])[O])O[c]1;169.0761:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1 208.109944372 CNP0152133 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA QIFZQSKMBSFFET 103.84405632794824 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0152133 0.6058600466705784
0.4451403439919684 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 1684.0;1584.0;2167.0;1672.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C][C][C])c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C]([C][C]=O)[c][c]c([c]O[C])O[C] 208.109944372 CNP0267914 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RVTJUTXCUYSHAZ 102.78869202998288 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0267914 0.6241579188977279
0.4446262362444235 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1584.0;1224.0;1684.0;1672.0;1672.0 2 79.0208:[c]([c][c][c])[c][O];84.0312:[c]([c][c][O])[c][O];91.0541:[C](=[C][c][c])[C]([C])[C];127.0752:[C](=[C][c][c][O])[C]([C])O[C];169.0761:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C] 208.109944372 CNP0288152 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA IMZFUPJSYGVBOH 102.66997786793073 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0288152 0.595493927921459
0.4417628476807309 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 1584.0;1324.0;1772.0;1672.0;1672.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];91.0541:[C][C][C]c([c][c])[c];127.0752:[C]([C])[c][c]c([c][O])O[C];169.0761:[C]([C][C][c][c]c([c][O])O[C])[C]=O 208.109944372 CNP0313182 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GSNZRKKZTDECQE 102.0087842259523 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0313182 0.6409076288950923
0.4410022808663237 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 1584.0;1324.0;1584.0;1672.0;1784.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C])c([c][c])[c];127.0752:[C](=[C][C][O])[c][c][c]O[C];169.0761:[C](=[C][C]O[C])[c][c]c([c][O])O[C] 208.109944372 CNP0100720 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H8O2+2H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA FXTHXNMWVSIYKM 101.8331594615168 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0100720 0.5920738535675015
0.4225136466183488 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1324.0;1203.0;1672.0;1324.0 2 79.0208:[c][c]c([c])[C]=O;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C][C]([C])[C][O])O[c][c];169.0761:[c]([c][c][C]=O)[c]O[C][C][C][C][O] 208.109944372 CNP0270249 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H12O2-H]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA QUQDYOKYXXSYLD 97.56389347064456 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0270249 0.5880340517850449
0.4200228912492611 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1672.0;1268.0;1672.0;1224.0 2 79.0208:[c]1[C][C]Oc1[c];91.0541:[c]1[c][c][c]c([C])[c]1;127.0752:[c]1[C][C](C([C])([C])[O])O[c]1;169.0761:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1 208.109944372 CNP0434408 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA TZZLZSQGHOZVTL 96.9887456773459 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0434408 0.5918009968663557
0.4131541849772036 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1672.0;1684.0;1672.0;1224.0 2 79.0208:[c]([c][c][c])[c][O];91.0541:[C](=[C][c][c])[C]([C])[C];127.0752:[C](=[C][c][c][O])C([C])([C])[O];169.0761:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O] 208.109944372 CNP0174938 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OWGMKPUUVAPERD 95.40267210937546 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0174938 0.5794449045292
0.4104428005931455 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1772.0;1324.0;1572.0;1324.0 2 79.0208:[C]1[C][c][c][C]O1;84.0312:c([C])([c][O])[c][O];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];169.0761:[C]([C])([C])O[C][c]c(c([C])[c][O])[O] 208.109944372 CNP0215174 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 94.77657820845307 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0215174 0.5864059035871994
0.4073097949499689 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1672.0;1572.0;1672.0;1224.0 2 79.0208:[c][c][c]C([C])=O;84.0312:[C]([c][c]O[C])=O;127.0752:c([C])(c([c])O[C])[c]O[C];169.0761:c([C])([c]O[C])c([c]C([C])=O)O[C] 208.109944372 CNP0076690 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AEDLWPLURGCFTR 94.0531264779344 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0076690 0.5856971390300384
0.4020823409257551 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1684.0;1324.0;1572.0;1572.0 2 79.0208:[c]([C])c([c][c])[O];84.0312:[c]([c][c]O[C])[O];127.0752:[C]([C])([C])O[C][c][c]O[C];169.0761:[C]([C])([C])O[C][c]c([c][c][O])O[C] 208.109944372 CNP0245919 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H11O2]+;169.0761:[C9H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 92.84603938945092 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0245919 0.5788835790289191
0.4010143446512332 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1684.0;1324.0;1772.0;1324.0 2 79.0208:c([C])([c][c])[c][O];84.0312:c([C])([c][O])[c][O];127.0752:[c]([C])c(c([C])c([c])[O])[O];169.0761:c([C])(c([c][c][C]C([C])=O)[O])[c][O] 208.109944372 CNP0219373 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA NIJXMDSDVNFHJC 92.59942516624542 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0219373 0.6007922151595856
0.3947524500268938 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 1584.0;1324.0;1672.0;1672.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];127.0752:[C][C][c][c]c([c][O])O[C];169.0761:[C]([C][c][c]c([c][O])O[C])C([C])=O 208.109944372 CNP0158112 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MDOAFJBLZREPFB 91.15347229598156 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0158112 0.6147067366532566
0.394526647145559 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 1684.0;1224.0;1224.0 2 79.0208:c([C])([c][c][O])[c];127.0752:[C]([C]C([C])=O)[c][c]O[C];169.0761:[C]([C]C([C])=O)c([c][c][O])[c]O[C] 208.109944372 CNP0062809 C12H16O3 79.0208:[C5H4O-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA XJZLTDROZZMTHP 91.10133147535664 79.0208_357.5;127.0752_315.5;169.0761_320.7 3 31 580 580_CNP0062809 0.5939431579927605
0.3927365295039631 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 1772.0;1224.0;1224.0;1684.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([C]=O)[c]O[C];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[c]([c][c]O[C])[c][c]O[C];140.0497:c([C]=O)(c([c])O[C])[c]O[C] 208.109944372 CNP0319120 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+ UHFFFAOYSA JPAGXQONFKYUJT 90.6879700412765 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0319120 0.5851083130790872
1.0 InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h2,4,15H,3,5-13H2,1H3 796.0;696.0;796.0;808.0;896.0;696.0;972.0;696.0;896.0;696.0;696.0;896.0;696.0;896.0;808.0;708.0;460.0 2 67.0531:[C](=[C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C](=[C])[C][C][C][C];85.0627:[C]([C])[C][C][C]=O;93.0683:[C]([C]=[C])[C][C][C][C];95.0856:[C]([C]=[C])[C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C][C]=[C][C][C][C][C];107.0835:[C]([C]=[C][C])[C][C][C][C];109.1014:[C]([C]=[C][C])[C][C][C][C];111.1164:[C]([C]=[C][C][C][C][C])[C];121.1003:[C]([C]=[C][C][C])[C][C][C][C];123.1161:[C]([C]=[C][C][C])[C][C][C][C];135.1163:[C]([C]=[C][C][C][C])[C][C][C][C];153.1268:[C]([C]=[C][C][C][C][C][C]=O)[C][C];165.1612:[C]([C]=[C][C][C][C][C])[C][C][C][C][C];229.1782:[C]([C]=[C][C][C][C][C]C(=O)[O])[C][C][C][C][C][O] 242.188194692 CNP0196105 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H7O+H]+H+;93.0683:[C7H11-2H]+;95.0856:[C7H11]+;97.0644:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0835:[C8H13-2H]+;109.1014:[C8H13]+;111.1164:[C8H14]+H+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H15O+H]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA MRITWMKUVGBKRX 549.1996668798926 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0196105 1.0
0.9192638295216664 InChI=1S/C14H26O3/c1-13(2)6-9-10(7-13)14(3,4-5-15)8-11(16)12(9)17/h9-12,15-17H,4-8H2,1-3H3 1156.0;796.0;1044.0;796.0;796.0;1056.0;696.0;1256.0;1056.0;1156.0;1244.0;1044.0;1244.0;1044.0;1044.0;1056.0;448.0 2 67.0531:[C][C][C]([C])[C];69.0705:C([C])([C])([C])[C];81.0694:[C]1[C][C]([C])[C][C]1;85.0627:[C]([C][C]([C])[C])[O];95.0856:[C]1[C]C([C])([C])[C][C]1;97.0644:[C][C][C]([C])[C][C][O];97.1003:[C]1[C]C([C])([C])[C][C]1;105.0693:[C]1([C]C([C])([C])[C][C]1)[C];107.0835:[C]1([C]C([C])([C])[C][C]1)[C];109.1014:[C]1([C]C([C])([C])[C][C]1)[C];121.1003:[C]1[C]C([C])([C])[C][C]1[C][C];123.1161:[C]1[C]C([C])([C])[C][C]1[C][C];135.1163:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];153.1268:[C]([C][C]([C])[C]1[C][C]([C])[C][C]1)[O];157.0837:[C]([C][C]1[C][C]([C]([C][C]1)[O])[O])[O];165.1612:[C][C]C([C])([C])[C]1[C]C([C])([C])[C][C]1;229.1782:[C]([C]C1([C])[C][C]([C]([C]2[C][C]([C])[C][C]21)[O])[O])[O] 242.188194692 CNP0138975 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H9]+;85.0627:[C5H10O-H]+;95.0856:[C7H12-H]+;97.0644:[C6H9O]+;97.1003:[C7H12]+H+;105.0693:[C8H11-2H]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H20]+H+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA AALBGIFTYSUZNT 504.8593889480336 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0138975 0.7907811552055741
0.8997515422566483 InChI=1S/C14H26O3/c1-10(12(15)16)6-7-11-13(2,3)8-5-9-14(11,4)17/h10-11,17H,5-9H2,1-4H3,(H,15,16) 1156.0;796.0;1244.0;796.0;1244.0;1056.0;1044.0;1156.0;1044.0;908.0;708.0;908.0;1244.0;796.0;796.0;448.0 2 67.0531:[C][C][C][C][C];69.0705:[C]([C])[C]([C])[C];81.0694:[C]([C])C([C])([C])[C];85.0627:[C][C][C][C]([C])[O];95.0856:[C]([C])C([C])([C])[C][C];97.0644:[C]([C][C]([C])[C]=O)[C];97.1003:[C]([C])C([C])([C])[C][C];109.1014:[C]([C][C][C][C])[C]([C])[C];111.1164:[C]([C][C])C([C])([C])[C][C];121.1003:[C]1[C][C][C]([C])[C]C1([C])[C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];141.0529:[C]([C][C]C(=O)[O])[C][C]([C])[O];153.1268:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[O];157.0837:[C]([C][C]([C])C(=O)[O])[C][C]([C])[O];229.1782:[C]([C][C]C(=O)[O])[C]1C([C])([C])[C][C][C]C1([C])[O] 242.188194692 CNP0109171 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.0644:[C6H8O]+H+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H18O-H]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA PHRPMBLSUPFUQJ 494.14324728202087 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 16 32 965 965_CNP0109171 0.8452013018506933
0.8522796891005555 InChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1 696.0;612.0;348.0;796.0;696.0;612.0;1714.0;1001.0;348.0;448.0;653.0;1449.0;1201.0;1857.0;448.0 2 67.0531:[C](=[C])C([C])=[C];69.0705:[C]([C])=C([C])[C];81.0694:[C]([C])=C([C])[C]=[C];91.0542:[C]([C]=[C]C([C])=[C])=[C];93.0683:[C]([C]=[C]C([C])=[C])=[C];95.0856:[C]([C])=C([C])[C]=[C][C];97.1003:[C]([C][C][C][C][C])[C];105.0693:[C]([C]=[C]C([C])=[C])=[C][C];107.0835:[C]([C])=C([C])[C]=[C][C]=[C];109.1014:[C]([C])=C([C])[C]=[C][C]=[C];121.1003:[C]([C])=C([C])[C]=[C][C]=[C][C];135.1163:[C]([C])=C([C])[C]=[C][C]=[C][C][C];157.0837:[C]([C]=[C])=[C][C]1[C]2[C][C]2C([C][C])=[N+]1;165.1612:[C]([C])=C([C])[C]=[C][C]=[C][C][N+][C][C];229.1782:[C]([C]=[C]C([C])=[C])=[C][C]1[C]2[C][C]2C=3[C][C][C][C][N+]13 242.19032618809 CNP0304871 C17H24N+ 67.0531:[C5H6]+H+;69.0705:[C5H8]+H+;81.0694:[C6H9]+;91.0542:[C7H8-H]+;93.0683:[C7H8]+H+;95.0856:[C7H10]+H+;97.1003:[C7H11+H]+H+;105.0693:[C8H9]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H12]+H+;135.1163:[C10H13+H]+H+;157.0837:[C11H13N-2H]+;165.1612:[C11H16N+2H]+H+;229.1782:[C16H21N+H]+H+ UHFFFAOYSA ZGGASQUTZHTTQR 468.0717213425235 67.0531_279.7;69.0705_399.6;81.0694_404.6;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;135.1163_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 15 32 965 965_CNP0304871 0.7166623693220494
0.8247250266863856 InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h12-13,15H,2-11H2,1H3 1256.0;796.0;1256.0;1056.0;1256.0;1256.0;796.0;1256.0;796.0;1256.0;1244.0;1256.0;348.0;1168.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C][O];97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]([C])[C][C]OC([C][C][O])=O;153.1268:[C]([C])[C][C][C][C][C][C][C]([C])[O];157.0837:[C]([C])[C][C]1[C][C]([C]C(=O)O1)[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C][C][C];229.1782:[C]([C])[C][C][C][C][C][C][C]1[C][C]([C]C(=O)O1)[O] 242.188194692 CNP0403529 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H13-2H]+;97.0644:[C6H11O-2H]+;97.1003:[C7H14-H]+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H17-2H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H19O-2H]+;157.0837:[C8H13O3]+;165.1612:[C12H22-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA OMEIKHSVICPVJQ 452.9387099236735 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 15 32 965 965_CNP0403529 0.8670673686177633
0.8080352823059469 InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h7,9,15H,1-6,8,10-13H2,(H,16,17) 696.0;696.0;696.0;348.0;896.0;696.0;708.0;696.0;896.0;696.0;696.0;896.0;696.0;896.0;708.0;696.0 2 67.0531:[C]([C])[C]=[C][C];69.0705:[C]([C])[C][C]=[C];81.0694:[C]([C])[C][C]=[C][C];85.0627:[C]([C])=[C][C][C][O];93.0683:[C][C][C][C][C]=[C][C];95.0856:[C][C][C][C][C]=[C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];107.0835:[C]([C][C][C][C]=[C][C])[C];109.1014:[C]([C][C][C][C]=[C][C])[C];111.1164:[C]([C][C])[C][C][C][C][C];121.1003:[C]([C][C][C][C]=[C][C])[C][C];123.1161:[C]([C][C][C][C]=[C][C])[C][C];135.1163:[C]([C][C][C][C]=[C][C])[C][C][C];153.1268:[C]([C][C][C])[C][C][C][C][C][C]=O;165.1612:[C]([C][C][C][C]=[C][C])[C][C][C][C][C] 242.188194692 CNP0264070 C14H26O3 67.0531:[C5H7]+;69.0705:[C5H8]+H+;81.0694:[C6H9]+;85.0627:[C5H9O]+;93.0683:[C7H11-2H]+;95.0856:[C7H11]+;97.0644:[C6H9O]+;97.1003:[C7H13]+;107.0835:[C8H13-2H]+;109.1014:[C8H13]+;111.1164:[C8H15]+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H17O]+;165.1612:[C12H20]+H+ UHFFFAOYSA PXYSSHWBJZENJR 443.772707869626 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;165.1612_344.7 16 32 965 965_CNP0264070 0.9567833205029909
0.8051916941454723 InChI=1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h6,8,13,15H,2-5,7,9-12H2,1H3,(H,16,17) 696.0;796.0;908.0;908.0;696.0;696.0;348.0;696.0;708.0;448.0;808.0;708.0 2 67.0531:[C](=[C][C][C])[C];69.0705:[C]([C])[C][C][C];79.0217:[C]=[C][C][C][C]=O;85.0627:[C](=[C])[C][C]([C])[O];97.0644:[C](=[C][C][C])[C][C][O];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];153.1268:[C]([C])[C][C][C]([C][C]=[C][C][C])[O];157.0837:[C](=[C][C][C]C(=O)[O])[C][C]([C])[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];229.1782:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C]C(=O)[O])[O] 242.188194692 CNP0153280 C14H26O3 67.0531:[C5H6]+H+;69.0705:[C5H10-H]+;79.0217:[C5H5O-2H]+;85.0627:[C5H8O]+H+;97.0644:[C6H9O]+;109.1014:[C8H14-H]+;111.1164:[C8H14]+H+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA ZOHRMFGRPIENQB 442.2110101991497 67.0531_279.7;69.0705_399.6;79.0217_329.7;85.0627_254.7;97.0644_319.7;109.1014_949.1;111.1164_319.7;123.1161_204.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0153280 0.9476154098293692
0.7980584169548297 InChI=1S/C14H26O3/c1-13(2,17)9-6-8-14(3)7-4-5-10(15)11(14)12(9)16/h9-12,15-17H,4-8H2,1-3H3 1156.0;1044.0;1156.0;796.0;1256.0;1056.0;1156.0;1044.0;1044.0;1256.0;1056.0;1156.0;1056.0;1156.0;1044.0;1592.0;448.0 2 67.0531:[C]([C])[C]([C])[C];69.0705:[C]([C])[C]([C])[C];81.0694:[C][C][C][C]([C])[C];85.0627:[C]([C])C([C])([C])[O];91.0542:[C]1[C][C][C]([C])[C][C]1;93.0683:[C]1[C][C][C]([C])[C][C]1;95.0856:[C]1[C][C][C]([C])[C][C]1;97.0644:[C]1[C][C][C][C][C]1[O];97.1003:[C][C][C][C]([C])[C][C];105.0693:[C]1[C][C]C([C])([C])[C][C]1;107.0835:[C]1[C][C]C([C])([C])[C][C]1;109.1014:[C]1[C][C]C([C])([C])[C][C]1;121.1003:[C]1[C][C]C([C])([C][C])[C][C]1;123.1161:[C]1[C][C]C([C])([C][C])[C][C]1;153.1268:[C][C][C]C1([C])[C][C][C][C]([C]1)[O];157.0837:[C]([C])([C][C]([C]C([C])([C])[O])[O])[O];229.1782:[C]1[C][C]C2([C])[C][C][C]([C]([C]2[C]1[O])[O])[C]([C])[O] 242.188194692 CNP0255711 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H10O-H]+;91.0542:[C7H9-2H]+;93.0683:[C7H9]+;95.0856:[C7H9+H]+H+;97.0644:[C6H9O]+;97.1003:[C7H13]+;105.0693:[C8H11-2H]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H13]+;123.1161:[C9H13+H]+H+;153.1268:[C10H17O]+;157.0837:[C8H15O3-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA FTIVKFWFAQMVTF 438.29341674228687 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;123.1161_204.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 17 32 965 965_CNP0255711 0.7352898827193131
0.7876797777312825 InChI=1S/C17H23N/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2/p+1 1449.0;796.0;753.0;696.0;1877.0;753.0;653.0;1101.0;1101.0;2141.0;2341.0;1101.0;2077.0;1877.0;1244.0;796.0;612.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C][C][C])[C];81.0694:[C]1[C][C][C][C][C]1;91.0542:[c]1[c][c]c([C])[c][c]1;93.0683:[C](=[C])[C][C][c][c][c];95.0856:[C]1[C][C][C][C]([C]1)[C];97.1003:[C]1[C][C][C][C]([C]1)[C];105.0693:[c]1[c][c][c]c([c]1)[C][C];107.0835:[c]1[c][c][c]c([c]1)[C][N+];109.1014:[C]1[C][C][C][C]([C]1)[C][c];111.1164:[C]1[C][C][C][C]([C]1)[C][c];121.1003:[c]1[c][c][c]c([c]1)[C]([C])[N+];123.1161:[C]1[C][C][C][C]([C]1)[C][c][c];135.1163:[C]([C])[C][C]([C][C])[C][c][c][c];157.0837:[c]1[c][c]c2[C][C]([C])[N+][C]([C])c2[c]1;165.1612:[C](=[C])[C][C][N+]C1([C][C][C][C][C]1)[C];229.1782:[c]1[c][c]c2[C]C3([C][C][C][C][C]3)[N+][C]([C][C])c2[c]1 242.19032618809 CNP0024732 C17H24N+ 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H10-H]+;91.0542:[C7H6]+H+;93.0683:[C7H8]+H+;95.0856:[C7H12-H]+;97.1003:[C7H12]+H+;105.0693:[C8H7+H]+H+;107.0835:[C7H7N+H]+H+;109.1014:[C8H12]+H+;111.1164:[C8H12+2H]+H+;121.1003:[C8H9N+H]+H+;123.1161:[C9H12+2H]+H+;135.1163:[C10H14]+H+;157.0837:[C11H13N-2H]+;165.1612:[C11H20N-H]+;229.1782:[C16H22N]+H+ UHFFFAOYSA AFQURPGOEXHEKR 432.59347153804816 67.0531_279.7;69.0705_399.6;81.0694_404.6;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0024732 0.676284604339494
0.7809287715335786 InChI=1S/C14H26O3/c1-4-5-6-7-14(10-12(15)16)8-9-17-13(2,3)11-14/h4-11H2,1-3H3,(H,15,16) 1144.0;1244.0;796.0;1256.0;696.0;1244.0;696.0;1044.0;1056.0;448.0;1144.0;1044.0 2 81.0694:[C]([C])[C][C][C][C];85.0627:C([C])([C])([C])O[C];95.0856:[C]([C])[C][C][C][C][C];97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C]([C])[C];111.1164:[C]([C])[C][C][C][C]([C])[C];123.1161:[C]([C])[C][C][C]C([C])([C])[C];141.0529:[C]([C])[C]([C][C][O])[C]C(=O)[O];153.1268:[C]([C])C1([C][C]OC([C])([C])[C]1)[C];157.0837:[C]1[C][C]([C]C(=O)[O])[C][C]([C])O1;165.1612:[C]([C])[C][C][C]C([C])([C])[C][C]([C])[C];229.1782:[C]([C])[C][C]C1([C][C]OC([C])([C])[C]1)[C]C(=O)[O] 242.188194692 CNP0291076 C14H26O3 81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA PPWHJIIUBXUACW 428.8858211831651 81.0694_404.6;85.0627_254.7;95.0856_549.5;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0291076 0.8385527254697438
0.7809287715335786 InChI=1S/C14H26O3/c1-11(2)5-6-14(9-12(15)16)7-8-17-13(3,4)10-14/h11H,5-10H2,1-4H3,(H,15,16) 1144.0;1244.0;796.0;1256.0;696.0;1244.0;696.0;1044.0;1056.0;448.0;1144.0;1044.0 2 81.0694:[C]([C][C]([C])[C])[C];85.0627:C([C])([C])([C])O[C];95.0856:[C]([C][C]([C])[C])[C][C];97.1003:[C]([C][C]([C])[C])[C][C];109.1014:[C]([C][C]([C])[C])[C]([C])[C];111.1164:[C]([C][C]([C])[C])[C]([C])[C];123.1161:[C]([C][C]([C])[C])C([C])([C])[C];141.0529:[C]([C]C([C])([C]C(=O)[O])[C])[O];153.1268:[C]([C])C1([C][C]OC([C])([C])[C]1)[C];157.0837:[C]1[C][C]([C]C(=O)[O])[C][C]([C])O1;165.1612:[C]([C][C]([C])[C])C([C])([C])[C][C]([C])[C];229.1782:[C]([C][C][C])C1([C][C]OC([C])([C])[C]1)[C]C(=O)[O] 242.188194692 CNP0328784 C14H26O3 81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA KXIRDJYVHVRYML 428.8858211831651 81.0694_404.6;85.0627_254.7;95.0856_549.5;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0328784 0.8385527254697438
0.7715483430136377 InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3 1256.0;1056.0;1551.0;708.0;1168.0;808.0;1068.0;1168.0;1068.0;1168.0;796.0;708.0;696.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])C([C][C])=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])C([C][C][C])=O;97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]1[C][C]([C][C]=O)O[C][C]1[O];153.1268:[C]([C])[C][C][C][C]1[C][C][C][C]O1;157.0837:[C]1[C][C]([C]C([C])=O)O[C][C]1[O];229.1782:[C]([C])C([C][C]1[C][C][C]([C]([C][C][C][C])O1)[O])=O 242.188194692 CNP0380785 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H8O]+H+;95.0856:[C7H12-H]+;97.0644:[C6H10O-H]+;97.1003:[C7H12]+H+;109.1014:[C8H14-H]+;111.1164:[C8H14]+H+;123.1161:[C9H16-H]+;141.0529:[C7H10O3-H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA QHNVOXATDFDTNG 423.7340929648229 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 14 32 965 965_CNP0380785 0.8144472304729762
0.739982039321946 InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3 1291.0;796.0;1291.0;348.0;1291.0;708.0;796.0;1291.0;796.0;1291.0;708.0;1291.0;460.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C][C][C][C][C][C][C];109.1014:[C]([C][C])[C][C][C][C][C];111.1164:[C]([C][C][C][C][C][C])[C];123.1161:[C]([C][C][C])[C][C][C][C][C];153.1268:[C]([C][C][C][C][C][C][C]=O)[C][C];165.1612:[C]([C][C][C][C][C][C])[C][C][C][C][C];229.1782:[C]([C][C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O 242.188194692 CNP0018335 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H13-2H]+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;165.1612:[C12H23-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA QQPFEUUPMQPRCT 406.3978894927163 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;153.1268_999.0;165.1612_344.7;229.1782_399.6 13 32 965 965_CNP0018335 0.8344431445052222
0.6677169291716242 InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17) 796.0;1291.0;696.0;696.0;348.0;696.0;796.0;1291.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;97.0644:[C]([C][C]C([C])=O)[C];97.1003:[C]([C])[C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];153.1268:[C]([C])[C][C][C]C([C][C][C][C])=O;157.0837:[C]([C][C]C([C][C])=O)[C]C(=O)[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C][C][C];229.1782:[C]([C])[C][C][C][C][C]C([C][C][C][C]C(=O)[O])=O 242.188194692 CNP0241941 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H23-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA FCMLVMXRWKFUTG 366.7099150711208 69.0705_399.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 9 32 965 965_CNP0241941 0.7311658542176189
0.637834238627274 InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-13(15)11-12-14(16)17-4-2/h3-12H2,1-2H3 796.0;1291.0;796.0;696.0;796.0;348.0;796.0;796.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]([C])C([C][C]C(=O)O[C])=O;153.1268:[C]([C])[C][C][C][C][C]C([C][C])=O;157.0837:[C]([C])OC([C][C]C([C][C])=O)=O;229.1782:[C]([C])OC([C][C]C([C][C][C][C][C][C][C])=O)=O 242.188194692 CNP0273581 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;97.0644:[C6H10O-H]+;97.1003:[C7H14-H]+;123.1161:[C9H17-2H]+;141.0529:[C7H10O3-H]+;153.1268:[C10H18O-H]+;157.0837:[C8H13O3]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA GSECHIHYKBKSOK 350.2983513786888 69.0705_399.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 9 32 965 965_CNP0273581 0.7858612179610637
0.6341793680823752 InChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3 1156.0;1044.0;1156.0;1156.0;796.0;1244.0;708.0;796.0;1044.0;796.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C][C][C]([C])[C];81.0694:[C]([C])([C])[C][C][C];85.0627:[C]([C])[C][C]([C])[O];97.0644:[C](=[C])[C]([C]([C])[C])[O];97.1003:[C]([C])([C][C]([C])[C])[C];123.1161:[C]([C])([C][C]([C])[C])[C][C][C];141.0529:[C](=[C][C][O])[C](C([C])([C])[O])[O];153.1268:[C]1([C])[C]C([C])([C])[C]([C]([C])[C]1)[O];157.0837:[C](=[C][C]([C])[O])[C](C([C])([C])[O])[O];229.1782:[C](=[C][C]([C])[O])C1(C([C])([C])[C][C][C]C1([C])[O])[O] 242.188194692 CNP0164037 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H10O-H]+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA NWZPFJRLUUDDIH 348.2910976929412 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 11 32 965 965_CNP0164037 0.7780067910181934
0.629645215113752 InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3 1244.0;796.0;1244.0;1056.0;808.0;1256.0;708.0;1244.0;796.0;808.0;1244.0;796.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])([C])[C][C];81.0694:[C]([C][C]([C])[C])[C];85.0627:[C]([C])([C])[C][C][O];95.0856:[C]1[C][C]([C])[C][C][C]1;97.0644:[C]([C])([C])[C]([C])[C][O];97.1003:[C]1[C][C]([C])[C][C][C]1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.1164:[C]([C][C][C])[C][C]([C])[C];123.1161:[C]1[C][C]([C])[C][C][C]1[C][C];141.0529:[C][C][C]OC([C][C]([C])[O])=O;157.0837:[C]([C])[C][C]OC([C][C]([C])[O])=O;229.1782:[C]1[C][C]([C])[C][C]([C]1[C][C])OC([C][C]([C])[O])=O 242.188194692 CNP0007327 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H12-H]+;97.0644:[C6H11O-2H]+;97.1003:[C7H12]+H+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA XSJPRWBZLUYOOI 345.8009423929909 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;157.0837_239.8;229.1782_399.6 13 32 965 965_CNP0007327 0.7651139385900714
0.4971182612212828 InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3 796.0;796.0;708.0;1303.0;348.0;808.0;1103.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];141.0529:[C]([C])[C][C][C]C(=O)O[C]=O;157.0837:[C]([C])[C][C][C][C]C(=O)O[C]=O;229.1782:[C]([C])[C][C][C][C]C(=O)OC([C][C][C][C][C])=O 242.188194692 CNP0288014 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.0644:[C6H10O-H]+;97.1003:[C7H13]+;141.0529:[C7H10O3-H]+;157.0837:[C8H13O3]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA DAPZDAPTZFJZTO 273.01718346263993 69.0705_399.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;141.0529_219.8;157.0837_239.8;229.1782_399.6 8 32 965 965_CNP0288014 0.7180866222969985
1.0 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 696.0;908.0;1291.0;708.0;820.0;348.0;708.0;1291.0;808.0;796.0;348.0 2 55.0552:[C][C][C][C];81.069:[C]([C][C][C][C])[C];83.0853:[C]([C][C][C][C])[C];111.0433:[C]([C])[C]C(=O)O[C][C];111.082:[C]([C][C][C])[C][C][C]=O;125.0575:[C]([C])[C][C]C(=O)O[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0549:[C]([C])[C]C(=O)OC([C])=O;129.0896:[C]([C][C][C])[C][C]C(=O)[O];155.0683:[C]([C][C][C])[C][C]C(=O)O[C]=O;157.0847:[C]([C][C])[C][C]C(=O)OC([C])=O 202.120509056 CNP0220022 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.0433:[C6H9O2-2H]+;111.082:[C7H12O-H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA QNCYQSIQAGTLJX 351.2528594608059 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 11 36 712 712_CNP0220022 1.0
0.9401269756316568 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 808.0;708.0;708.0;960.0;348.0;908.0;708.0;696.0;348.0 2 55.0552:[C]([C])=[C][C];111.0433:[C][C][C][C]C(=O)O[C];111.082:[C]([C])=C([C][O])[C][C][C];125.0575:[C]([C])=C([C][O])[C][C][C]=O;125.0957:[C]([C])=C([C][O])[C]([C][C])[C];129.0549:[C]([C][O])[C][C]C(=O)O[C];129.0896:[C]([C])=C([C][O])[C][C][C][O];155.0683:C(=[C])([C][O])[C]([C])[C]C(=O)O[C];157.0847:[C]([C])=C([C][O])[C][C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 55.0552:[C4H5+H]+H+;111.0433:[C6H9O2-2H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;125.0957:[C8H13O]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H13O3]+ UHFFFAOYSA SQTYTHDMMRNHEH 330.2222884468588 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0350766 0.7576379753436051
0.929006689090438 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1056.0;1168.0;708.0;1068.0;696.0;348.0;1168.0;696.0;1156.0;348.0 2 55.0552:[C][C][C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])[C]([C]([C])[C]=O)[O];111.082:[C]1[C][C]([C])O[C]1[C][C];125.0575:[C]1[C][C]O[C]1[C]([C])[C]=O;129.0549:[C]1[C][C]O[C]1[C]C(=O)[O];129.0896:[C]1[C][C]([C][C]([C])[O])O[C]1;155.0683:[C]([C])[C][C]O[C][C]([C])C(=O)[O];157.0847:[C]1[C][C]([C])O[C]1[C]([C])C(=O)[O] 202.120509056 CNP0353648 C10H18O4 55.0552:[C4H7]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA IVOODSRSVJPWLY 326.3162560012322 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0353648 0.9143996917184612
0.9202832764377264 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 696.0;908.0;708.0;696.0;708.0;348.0;1191.0;708.0;696.0;348.0 2 55.0552:[C]([C][C])[C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.0433:[C]([C])[C][C]=[C]C(=O)[O];111.082:[C][C][C][C][C]([C]=[C])[O];125.0575:[C]([C])[C][C][C]=[C]C(=O)[O];125.0957:[C]([C][C][C][C]([C]=[C])[O])[C];129.0549:[C]([C])[C]([C]=[C]C(=O)[O])[O];129.0896:[C]([C])[C][C]([C]=[C][C][O])[O];157.0847:[C][C][C][C][C]([C]=[C]C(=O)[O])[O] 202.120509056 CNP0251669 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.0433:[C6H7O2]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;125.0957:[C8H12O]+H+;129.0549:[C6H9O3]+;129.0896:[C7H11O2+H]+H+;157.0847:[C8H13O3]+ UHFFFAOYSA OAKQXDBQNMCTKD 323.2521323627107 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;157.0847_227.8 10 36 712 712_CNP0251669 0.7398653894496374
0.8937382012585137 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 796.0;908.0;896.0;708.0;808.0;696.0;796.0;896.0;708.0;808.0 2 55.0552:[C]([C])[C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])C(=O)[O];125.0131:[C]([C])[C]([C][C]=O)C(=O)[O];125.0575:[C]([C])[C][C][C]([C])C(=O)[O];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0549:[C]([C])[C]([C][C]=O)C(=O)[O];129.0896:[C]([C])[C][C][C][C]C(=O)[O];155.0683:[C]([C])[C][C][C]([C][C]=O)C(=O)[O];157.0847:[C]([C])[C][C][C]([C][C]=O)C(=O)[O] 202.120509056 CNP0253867 C10H18O4 55.0552:[C4H8-H]+;109.1007:[C8H14-H]+;111.0433:[C6H9O2-2H]+;125.0131:[C6H7O3-2H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H13O]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA ZJVMHPVIAUKERS 313.92809880141016 55.0552_159.8;109.1007_315.7;111.0433_639.4;125.0131_223.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0253867 0.8419127309694482
0.8913708687710482 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1056.0;1168.0;708.0;1068.0;696.0;348.0;1168.0;708.0;708.0;808.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];111.0433:[C][C][C]([C]([C])[C]=O)[O];111.082:[C]([C])[C][C]1[C][C][C]O1;125.0575:[C]1[C][C]([C]([C])[C]=O)O[C]1;129.0549:[C]1[C][C]([C]C(=O)[O])O[C]1;129.0896:[C]([C])[C]([C]1[C][C][C]O1)[O];155.0683:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C];157.0847:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C] 202.120509056 CNP0326888 C10H18O4 55.0552:[C4H6]+H+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H8O2]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA WWQVFBOISMXNEW 313.09656649589346 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0326888 0.8661944480487855
0.8890818077950475 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 708.0;708.0;1168.0;348.0;808.0;708.0;1168.0;1156.0;348.0 2 55.0552:[C][C][C][C];111.0433:[C]1[C][C]([C][C])OC1=O;111.082:[C]([C][C][C])[C]([C][C])[O];125.0575:[C]1[C][C]([C][C][C])OC1=O;125.0957:[C]([C][C][C])[C]([C][C][C])[O];129.0549:[C]1[C][C]([C][C][O])OC1=O;129.0896:[C]([C][C]([C])[O])[C]([C][C])[O];155.0683:[C]([C][C][C])[C]([C][C]O[C]=O)[O];157.0847:[C]([C])[C]([C][C]1[C][C]C(=O)O1)[O] 202.120509056 CNP0347417 C10H18O4 55.0552:[C4H7]+;111.0433:[C6H7O2]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA STXXJRAORSDCEP 312.2925272825931 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0347417 0.9456038924304182
0.870720183462364 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 708.0;708.0;708.0;348.0;348.0;708.0;696.0;348.0 2 55.0552:[C][C][C][C];111.0433:[C]([C]=[C][C])[C]C(=O)[O];111.082:[C]([C]=[C][C]([C][C])[O])[C];125.0575:[C]([C]=[C][C][C])[C]C(=O)[O];125.0957:[C][C]=[C][C]([C][C][C][C])[O];129.0549:[C]([C]=[C][C][O])[C]C(=O)[O];129.0896:[C](=[C])[C]([C][C][C]([C])[O])[O];157.0847:[C]([C]=[C][C]([C][C])[O])[C]C(=O)[O] 202.120509056 CNP0071825 C10H18O4 55.0552:[C4H6]+H+;111.0433:[C6H6O2]+H+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;125.0957:[C8H13O]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;157.0847:[C8H13O3]+ UHFFFAOYSA GWMRDCNMZJBGOG 305.84295423139287 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;157.0847_227.8 8 36 712 712_CNP0071825 0.7205416513734225
0.8681116952278417 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1056.0;1168.0;708.0;1068.0;696.0;808.0;1156.0;1068.0;1056.0;348.0 2 55.0552:[C][C][C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])O[C]=O;111.082:[C]([C][C][C][C][C])[C][O];125.0575:[C]1[C][C]OC([C]([C])[C]1)=O;129.0549:[C]1[C][C]OC([C][C]1[O])=O;129.0896:[C]([C][C][C][C]([C])[O])[C][O];155.0683:[C]([C][C]([C][C][C])O[C]=O)[C][O];157.0847:[C]1[C][C]([C])OC([C]([C])[C]1[O])=O 202.120509056 CNP0148281 C10H18O4 55.0552:[C4H7]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;129.0549:[C6H8O3]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H13O3]+ UHFFFAOYSA FZPDDULMNZBINH 304.92671528014705 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0148281 0.9249428345861798
0.8212479607216958 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 796.0;908.0;796.0;1291.0;808.0;348.0;708.0;708.0;720.0 2 55.0552:[C]([C])([C])[C];83.0853:[C][C][C][C]([C])[C];111.082:[C][C][C]([C]([C])[C])[C]=O;125.0131:[C]([C][C]C(=O)O[C])[C]=O;125.0957:[C][C][C]([C]([C])[C])[C]O[C];129.0549:[C]([C][C]C(=O)O[C])[C]=O;129.0896:[C]([C])([C])[C]([C])C(=O)O[C];155.0683:[C]([C][C]([C][C])C(=O)O[C])[C]=O;157.0847:[C]([C][C]([C]([C])[C])C(=O)[O])[C]=O 202.120509056 CNP0200197 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0957:[C8H15O-2H]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 288.46569452985125 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0200197 0.8270782920961296
0.8196482681214218 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 796.0;1320.0;1256.0;1244.0;1420.0;1056.0;696.0;960.0;1044.0;696.0;796.0 2 55.0552:[C]([C])([C])[C];81.069:[C]([C])([C])[C][C][C];83.0853:[C]([C])([C])[C][C][C];111.082:[C]([C])([C])[C][C]([C]=[C])[O];125.0131:C(=[C][C][O])([C])[C]([C][O])[O];125.0575:[C]([C])[C][C]([C]=[C][C][O])[O];125.0957:[C]([C])([C])[C][C]([C]=[C][C])[O];129.0549:[C]1=[C][C]([C][C]([C]1[O])[O])[O];129.0896:[C]([C])([C])[C]([C]([C])[O])[C][O];155.0683:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];157.0847:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O] 202.120509056 CNP0147258 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H9]+;83.0853:[C6H9+H]+H+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 287.9037979297467 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 11 36 712 712_CNP0147258 0.6821038351857213
0.79969076195039 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 808.0;1528.0;1156.0;1428.0;808.0;696.0;1156.0;1168.0;696.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.0433:[C]([C])[C]1[C]([C][C]O1)[O];111.082:[C]1[C][C][C]([C])O[C]1[C];125.0575:[C][C][C][C]1[C]([C][C]O1)[O];129.0549:[C]1([C][O])[C]O[C]([C])[C]1[O];129.0896:[C]1[C][C][C](O[C])O[C]1[C];155.0683:[C]1[C][C]C2([C]([C][C]O2)[O])O[C]1;157.0847:[C]1[C][C]C([C][O])(O[C])O[C]1[C] 202.120509056 CNP0284789 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H9O+H]+H+;125.0575:[C7H10O2-H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA HHDGDTYWRGJPKE 280.8936668194651 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0284789 0.7275733117474654
0.7942051036692869 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 796.0;908.0;808.0;708.0;1168.0;808.0;808.0;1068.0;708.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];111.082:[C]([C])[C][C][C][C][C][O];125.0131:[C]([C])[C]1[C]([C]C(=O)O1)[O];125.0957:[C]([C])[C][C][C][C][C][C][O];129.0549:[C]([C])[C]1[C]([C]C(=O)O1)[O];129.0896:[C]([C])[C][C][C][C]([C][O])[O];155.0683:[C]([C])[C][C][C]1[C]([C]C(=O)O1)[O];157.0847:[C]([C])[C][C][C][C]([C]O[C]=O)[O] 202.120509056 CNP0232136 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA RNEPLBQKCJIWGX 278.9668136622028 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0232136 0.8560108228610409
0.786781540914461 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1056.0;1168.0;1056.0;1068.0;796.0;796.0;1156.0;1068.0;1056.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])([C][C][C])O[C]=O;111.082:[C]([C][C][C][C][C])[C][O];125.0575:[C]([C])([C][C])OC([C][C])=O;129.0549:[C]([C])([C][C]([C])[O])O[C]=O;129.0896:[C]([C][C]([C])[O])[C]([C][C])[O];155.0683:[C]([C][C][C][C]([C])O[C]=O)[C][O];157.0847:[C]([C])([C])OC([C]([C])[C]([C])[O])=O 202.120509056 CNP0435046 C10H18O4 55.0552:[C4H6]+H+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;129.0549:[C6H10O3-H]+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA VPRMPOJFBSMYQJ 276.3592660171835 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0435046 0.9211579113719897
0.757092885734163 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 808.0;1056.0;1168.0;796.0;696.0;1056.0;1156.0;1156.0;796.0 2 55.0552:[C][C][C][C];111.0433:[C]([C][C]([C])O[C]=O)[C];111.082:[C]([C][C])[C][C]([C][C])[O];125.0575:[C]([C][C]([C])OC([C])=O)[C];125.0957:[C]([C])[C][C]([C][C][C][C])[O];129.0549:[C]([C][C]([C])O[C]=O)[C][O];129.0896:[C]([C])C(=O)O[C]([C])[C][C];155.0683:[C]([C][C]([C])O[C]=O)[C]([C][C])[O];157.0847:[C]([C])C(=O)O[C]([C])[C][C][C][O] 202.120509056 CNP0341522 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H7O2]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA WXDGXGHKXMKNCM 265.93104099155795 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0341522 0.8787981933548598
0.7430274995774427 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 1044.0;1068.0;1056.0;1056.0;696.0;1244.0;1056.0;1156.0;796.0 2 55.0552:[C]([C])[C][C];111.0433:[C]1([C])[C][C]([O])O[C][C]1;111.082:[C]1([C])[C]([C])[C][C]O[C]1;125.0575:[C]1[C][C]C([C])([C]1[C][O])[O];125.0957:[C]([C])[C]1[C][C]C([C])([C]1)[O];129.0549:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0896:[C]1([C])[C]([C])[C][C]O[C]1[O];155.0683:[C]1[C][C]C([C])([C]1[C]O[C][O])[O];157.0847:[C]1([C])[C][C]([C]O[C]1[O])[C]([C])[O] 202.120509056 CNP0210946 C10H18O4 55.0552:[C4H7]+;111.0433:[C6H9O2-2H]+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;125.0957:[C8H12O]+H+;129.0549:[C6H9O3]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 260.9905338845895 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0210946 0.7111319447930697
0.7410864103613809 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 1144.0;908.0;796.0;696.0;896.0;1056.0;796.0;696.0 2 55.0552:[C](=[C])[C][C];111.0433:[C]1[C][C](C([C])([C]1)[O])[O];111.082:C(=[C])([C])[C]([C])[C][C][O];125.0575:[C]1[C][C](C([C])([C]1[C])[O])[O];129.0549:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0896:C(=[C])([C][O])[C]([C])[C][C][O];155.0683:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O];157.0847:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O] 202.120509056 CNP0226683 C10H18O4 55.0552:[C4H5+H]+H+;111.0433:[C6H9O2-2H]+;111.082:[C7H10O]+H+;125.0575:[C7H11O2-2H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 260.30872074697925 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0226683 0.6522589007686499
0.7377008955574189 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 796.0;720.0;348.0;820.0;1291.0;1303.0;360.0 2 55.0552:[C]([C][C])[C];111.0433:[C]([C][C][C]=O)[C][C]=O;111.082:[C]([C])O[C][C][C][C][C];129.0549:[C]([C][C]C(=O)[O])[C][C]=O;129.0896:[C]([C])OC([C][C][C][C])=O;155.0683:[C]([C])OC([C][C][C][C][C][O])=O;157.0847:[C]([C])OC([C][C][C][C][C]=O)=O 202.120509056 CNP0031190 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H8O2-H]+;111.082:[C7H13O-2H]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA VIZORQUEIQEFRT 259.1195489913407 55.0552_159.8;111.0433_639.4;111.082_399.6;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0031190 0.8258200026749662
0.7063827902245393 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1256.0;1528.0;360.0;1044.0;820.0;708.0;808.0 2 111.0433:[C]1[C]O[C]2[C][C]O[C]12;125.0575:[C]([C])[C]O[C]1[C][C][C]O1;125.0957:[C]([C])[C][C]O[C][C][C][C];129.0549:[C]1([C]O[C]2[C][C]O[C]12)[O];129.0896:[C]([C])[C][C]O[C]([C])O[C];155.0683:[C]([C])O[C]1[C][C]2[C]([C][C]O2)O1;157.0847:[C]([C])[C][C]O[C]1[C][C]([C]O1)[O] 202.120509056 CNP0199486 C10H18O4 111.0433:[C6H8O2-H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA XQPKKOVRRXCFKK 248.11897494027204 111.0433_639.4;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0199486 0.661936406556167
0.7026682302011973 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1056.0;708.0;1168.0;1044.0;808.0;1168.0;1156.0;348.0 2 55.0552:[C]([C][C])[C];111.082:[C]([C])[C][C]([C][C][C])[O];125.0575:[C]1[C][C]C(=O)O[C]1[C][C];125.0957:[C]([C])[C][C][C]([C][C][C])[O];129.0549:[C]([C][C]([C])OC([C])=O)[O];129.0896:[C]([C])([C][C]([C][C][C])[O])[O];155.0683:[C]([C])[C][C]([C][C]([C])O[C]=O)[O];157.0847:[C]1[C][C]C(=O)O[C]1[C][C]([C])[O] 202.120509056 CNP0071827 C10H18O4 55.0552:[C4H7]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA MRFXFWDDKXBNOQ 246.81422511043436 55.0552_159.8;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0071827 0.8402460261070299
0.6601842093809527 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;796.0;1291.0;348.0;708.0;708.0;720.0 2 55.0552:[C]([C])([C])[C];83.0853:[C]([C][C])[C]([C])[C];111.082:[C]([C][C])[C]([C])[C][C]=O;125.0957:[C]([C][C])[C]([C])[C][C]O[C];129.0896:[C]([C])[C]([C])[C]C(=O)O[C];155.0683:[C]([C][C][C]=O)[C][C]C(=O)O[C];157.0847:[C]([C][C][C]=O)[C]([C])[C]C(=O)[O] 202.120509056 CNP0190063 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0957:[C8H15O-2H]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA HJRDWNWLAOQATD 231.89159131593104 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0190063 0.884076691571309
0.6591579032089085 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;796.0;1291.0;348.0;708.0;720.0;720.0 2 55.0552:[C]([C])[C][C];83.0853:[C]([C][C][C])[C][C];111.082:[C]([C][C][C])[C][C][C]=O;125.0957:[C]([C][C][C])[C][C][C]O[C];129.0896:[C]([C][C])[C][C]C(=O)O[C];155.0683:[C]([C][C][C]C(=O)[O])[C][C][C]=O;157.0847:[C]([C][C][C][C]=O)[C][C]C(=O)[O] 202.120509056 CNP0371182 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0957:[C8H15O-2H]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA LNLCRJXCNQABMV 231.53109833831823 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0371182 0.9005164156072321
0.6579692076704756 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 1056.0;708.0;696.0;808.0;1168.0;1156.0;348.0 2 55.0552:[C]([C])[C][C];111.082:[C]([C][C]([C][C][C])[O])[C];125.0575:[C]([C][C])[C]1[C]([C])C(=O)O1;129.0549:[C]([C][C][O])[C]1[C]C(=O)O1;129.0896:[C]([C][C]([C][C]([C])[O])[O])[C];155.0683:[C]([C][C]([C][C][C])[O])[C]O[C]=O;157.0847:[C]([C][C]([C])[O])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 55.0552:[C4H7]+;111.082:[C7H12O-H]+;125.0575:[C7H8O2]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA JJZVXCYJOAIQSX 231.11356563141536 55.0552_159.8;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0121525 0.8600062294065381
0.6271769792130191 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 796.0;796.0;696.0;696.0;1044.0;1044.0;696.0;796.0 2 55.0552:[C]([C])([C])[C];81.069:[C]1[C][C][C][C][C]1;83.0853:[C]1[C][C][C][C][C]1;125.0957:[C]1[C][C]([C])[C][C][C]1[C][O];129.0549:[C]([C])[C]([C])[C](C(=O)[O])[O];129.0896:[C]([C])[C]([C][C])[C]([C][O])[O];155.0683:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O];157.0847:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O] 202.120509056 CNP0118615 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;125.0957:[C8H12O]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA GNVDNGIFOJAXNN 220.29770733656335 55.0552_159.8;81.069_215.8;83.0853_599.4;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0118615 0.7262935755595588
0.6088067441373545 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1439.0;1156.0;1056.0;1044.0;1156.0;720.0;720.0 2 55.0552:[C]([C])([C])[C];111.0433:[C]([C][C][C]O[C])[C]=O;125.0575:[C]([C])([C][C][C]O[C])[C]=O;129.0549:[C]([C][C]([C]O[C])[O])[C]=O;129.0896:[C]([C])[C][C]([C]O[C])O[C];155.0683:[C]1([C][C]([C]([C][C]1)O[C])[O])[C]=O;157.0847:[C]1([C][C][C]([C]([C]1)[O])O[C])[C]=O 202.120509056 CNP0054426 C10H18O4 55.0552:[C4H6]+H+;111.0433:[C6H8O2-H]+;125.0575:[C7H10O2-H]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 213.84510973726896 55.0552_159.8;111.0433_639.4;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0054426 0.6779570192139117
0.5333076713320469 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;896.0;696.0;708.0;348.0;796.0;708.0 2 55.0552:[C]([C])([C])[C];81.069:[C]([C])[C][C]([C])[C];83.0853:[C]([C])[C][C]([C])[C];109.1007:[C]([C][C][C])[C][C]([C])[C];111.082:[C]([C])[C][C]([C])[C][C]=O;125.0957:[C]([C][C])[C][C]([C])[C][C]=O;129.0896:[C]([C])[C][C]([C])[C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;109.1007:[C8H14-H]+;111.082:[C7H11O]+;125.0957:[C8H13O]+;129.0896:[C7H13O2]+ UHFFFAOYSA PLOUQIGEQKCKHG 187.32584452776516 55.0552_159.8;81.069_215.8;83.0853_599.4;109.1007_315.7;111.082_399.6;125.0957_163.8;129.0896_251.7 7 36 712 712_CNP0139369 0.7407556462360237
0.5148623117656207 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1056.0;1256.0;1068.0;1504.0;1156.0;1156.0;808.0 2 55.0552:[C]([C])[C][C];125.0575:[C]1[C][C]OC([C])([C]1[C])[O];125.0957:[C]1[C][C]([C])O[C]([C])[C]1[C];129.0549:[C]([C])OC([C])([C]([C])[O])[O];129.0896:[C]1[C][C]OC([C])([C]1[C])[O];155.0683:[C]1([C])[C]([C])O[C]([C])C([C])([O])O1;157.0847:[C]1[C][C]([C])OC([C])(C1([C])[O])[O] 202.120509056 CNP0365924 C10H18O4 55.0552:[C4H7]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;129.0549:[C6H10O3-H]+;129.0896:[C7H11O2+H]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA XXGORDDKAZGANR 180.8468592362752 55.0552_159.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0365924 0.5940366022355805
0.4790102273030263 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 360.0;720.0;1303.0;1291.0;1091.0 2 88.9921:C(C(=O)[O])(=O)[O];111.0433:[C]([C])[C][C]OC([C])=O;129.0549:[C]([C])[C][C]OC([C]=O)=O;155.0683:[C]([C])[C][C]OC([C]O[C][C])=O;157.0847:[C]([C])[C][C]OC([C]O[C][C])=O 202.120509056 CNP0267112 C10H18O4 88.9921:[C2O4]+H+;111.0433:[C6H9O2-2H]+;129.0549:[C6H9O3]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA JKRZOJADNVOXPM 168.2537120511586 88.9921_219.8;111.0433_639.4;129.0549_183.8;155.0683_211.8;157.0847_227.8 5 36 712 712_CNP0267112 0.5766509227253566
0.4514984052108586 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;896.0;696.0;708.0;348.0;708.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.082:[C]([C][C][C][C][C]=O)[C];125.0957:[C]([C][C][C][C][C]=O)[C][C];129.0896:[C][C][C][C][C]C(=O)O[C] 202.120509056 CNP0202412 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.082:[C7H11O]+;125.0957:[C8H12O]+H+;129.0896:[C7H13O2]+ UHFFFAOYSA VVWPSAPZUZXYCM 158.5901058723077 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7 6 36 712 712_CNP0202412 0.82192292386143
0.4498669133484433 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1834.0;2120.0;937.0;1058.0;1013.0;1113.0 2 88.9921:[c]([c])[c]C#C[C][O];91.0547:[c]1[c][c][c]c([c]1)[C];111.082:C(#[C])C([C][C])([C][C])[O];121.0653:C(#C[c])C([C][C])([C][C])[O];155.0683:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+];157.0847:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+] 202.12264055209 CNP0402623 C13H16NO+ 88.9921:[C6H3O-2H]+;91.0547:[C7H5+H]+H+;111.082:[C7H9O+H]+H+;121.0653:[C8H9O]+;155.0683:[C11H9N]+;157.0847:[C11H9N+H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 158.0170396904473 88.9921_219.8;91.0547_335.7;111.082_399.6;121.0653_239.8;155.0683_211.8;157.0847_227.8 6 36 712 712_CNP0402623 0.4980822619512324
0.3350465044297303 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 796.0;708.0;1072.0;696.0;960.0 2 55.0552:C([C])([C])=[C];125.0575:[C]([C]C([C])=[C]C(=O)[O])[C];125.0957:[C]([C][C][C])[C]C([C])([C])[O];129.0549:[C]([C][C]=[C]C(=O)[O])[C][O];129.0896:[C]([C][C])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 55.0552:[C4H5+H]+H+;125.0575:[C7H8O2]+H+;125.0957:[C8H14O-H]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+ UHFFFAOYSA MUEMUGYSVXBBRL 117.68604273329034 55.0552_159.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7 5 36 712 712_CNP0259603 0.5252808524907122
0.319143470883968 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 348.0;710.0;1630.0;1530.0;2039.0 2 55.0552:C([C])([C])=[C];111.082:[C]([C]=C([C])[C])n[c][n];121.0653:[c][c]c(c1[c]n[c]n1)=[N];125.0957:[C]([C]=C([C])[C])n[c]n[c];157.0847:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)[n] 202.121846448 CNP0211164 C11H14N4 55.0552:[C4H7]+;111.082:[C6H10N2]+H+;121.0653:[C6H5N3+H]+H+;125.0957:[C7H11N2+H]+H+;157.0847:[C10H11N2-2H]+ UHFFFAOYSA GWPJDZKTVIOHOZ 112.1000567262402 55.0552_159.8;111.082_399.6;121.0653_239.8;125.0957_163.8;157.0847_227.8 5 36 712 712_CNP0211164 0.4455392028980278
0.2977302178802187 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 808.0;908.0;808.0;896.0 2 55.0552:[C]([C])([C])[C];111.0433:[C]([C])([C])[C]OC([C])=O;125.0131:[C]([C])([C])[C]([C]=O)O[C]=O;129.0549:[C]([C])([C])[C]([C]=O)O[C]=O 202.120509056 CNP0384862 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H9O2-2H]+;125.0131:[C6H7O3-2H]+;129.0549:[C6H7O3+H]+H+ UHFFFAOYSA SOJFCTIYHPWXGZ 104.57859037831555 55.0552_159.8;111.0433_639.4;125.0131_223.8;129.0549_183.8 4 36 712 712_CNP0384862 0.5305296032612286
0.2254882853067523 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 1103.0;1291.0;1091.0 2 55.0552:[C]([C])[C][C];155.0683:[C]([C])[C]C(=O)O[C]([C])O[C][C];157.0847:[C]([C])[C]C(=O)O[C]([C])O[C][C] 202.120509056 CNP0425806 C10H18O4 55.0552:[C4H7]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA QWCZLICLKFKDBO 79.20340498891079 55.0552_159.8;155.0683_211.8;157.0847_227.8 3 36 712 712_CNP0425806 0.4617832652356923
1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1172.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])=[C][C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C])[C][C]=[C][C][C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C](=[C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C][C][C]=[C][C][C][C];123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;135.1168:[C]([C])[C][C][C][C]=[C][C][C][C];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1247:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C];195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA KVXIRQZWCOAYRD 673.6809068477382 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0204286 0.9168418420839628
0.9979613966048596 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1191.0;348.0;448.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])[C][C]=[C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])=[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C](=[C])[C]C(=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0488:[C]([C])[C]=[C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C]=[C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C]([C])[C][C]=[C][C][C]=O;107.0859:[C]([C])[C][C][C][C]=[C][C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C]=[C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C]=[C][C]C(=O)[O];121.1016:[C]([C])[C][C][C][C][C]=[C][C];123.1161:[C]([C])[C][C][C][C][C]=[C][C];125.0956:[C]([C])[C][C][C]=[C][C][C]=O;135.1168:[C]([C])[C][C][C][C][C][C]=[C][C];137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C][C][C]=[C][C][C]=O;149.1317:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1247:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];167.1432:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C];195.1756:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA PCBKWKNYISJGPJ 672.3075386637972 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0135366 0.874938808289974
0.9946217607196028 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;896.0;696.0;696.0;808.0;348.0;348.0;896.0;1072.0;696.0;972.0;696.0;908.0;896.0;696.0;808.0;696.0;612.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C](=[C])[C][C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])=[C][C][C][C][C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C](=[C])[C][C][C][C][C]=O;107.0859:[C]([C])[C]=[C][C][C][C][C];109.1006:[C]([C])[C]=[C][C][C][C][C];111.0791:[C](=[C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C][C]=[C][C][C][C][C];123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])=[C][C][C][C][C][C]=O;135.1168:[C]([C])[C][C][C]=[C][C][C][C][C];137.1333:[C]([C])[C][C][C]=[C][C][C][C][C];139.1125:[C]([C])[C]=[C][C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1247:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1432:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C];195.1756:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H8O-H]+;95.0853:[C7H11]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H10O2]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA NNNVXFKZMRGJPM 670.0576897320761 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0204690 0.9569157521841928
0.9759292575963464 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;896.0;908.0;696.0;708.0;696.0;896.0;696.0;972.0;696.0;348.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C](=[C])[C][C][C][C][C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0859:[C]([C])=[C][C][C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C]=[C][C][C][C][C][C];123.1161:[C]([C])[C]=[C][C][C][C][C][C];125.0956:[C](=[C])[C][C][C][C][C][C]=O;135.1168:[C]([C])[C][C]=[C][C][C][C][C][C];137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])=[C][C][C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1247:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1432:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H9O-2H]+;95.0853:[C7H11]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA PJHOFUXBXJNUAC 657.4649072767467 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 35 45 1352 1352_CNP0272289 1.0
0.957781510442932 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1172.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])([C])[C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])=[C][C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C][C])[C]=[C][C][C];107.0485:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C][C])[C]=[C][C][C][C];109.1006:[C]([C][C])[C]=[C][C][C][C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C][C][C])[C]=[C][C][C];115.0759:[C](=[C])[C][C][C]C(=O)[O];121.1016:[C]([C][C][C])[C]=[C][C][C][C];123.1161:[C]([C][C][C])[C]=[C][C][C][C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;135.1168:[C]([C][C][C][C])[C]=[C][C][C][C];137.1333:[C]([C][C][C][C])[C]=[C][C][C][C];139.1125:[C]([C][C])[C]=[C][C][C][C][C]=O;149.1317:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1247:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1467:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];167.1432:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C]=O;219.2099:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA LLPIORNGAIETEI 645.239116517191 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 36 45 1352 1352_CNP0017632 0.8993129494756811
0.953601768275942 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1191.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])[C]=[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C][C]=[C][C];85.0649:[C](=[C])[C][C][C][O];85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C][C]=[C][C][C];95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C][C])[C][C]=[C][C];107.0485:[C]([C])[C]=[C][C][C][C]=O;107.0859:[C]([C][C])[C][C]=[C][C][C];109.1006:[C]([C][C])[C][C]=[C][C][C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C][C][C])[C][C]=[C][C];115.0759:[C]([C])=[C][C][C]C(=O)[O];121.1016:[C]([C][C][C])[C][C]=[C][C][C];123.1161:[C]([C][C][C])[C][C]=[C][C][C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;135.1168:[C]([C][C][C][C])[C][C]=[C][C][C];137.1333:[C]([C][C][C][C])[C][C]=[C][C][C];139.1125:[C]([C][C])[C][C]=[C][C][C][C]=O;149.1317:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1247:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1467:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];167.1432:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C]=O;219.2099:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA CJTYPEFCSFAJMF 642.4233040237433 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 36 45 1352 1352_CNP0306603 0.8857008516480246
0.945762763310018 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C][C])=[C][C];69.0693:[C]([C])C([C])=[C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C][C])=C([C])[C];81.0695:[C]([C][C])=C([C])[C];83.0853:[C]([C])[C]C([C])=[C];85.1:[C]([C])[C][C]([C])[C];87.0452:[C][C][C]C(=O)[O];93.0708:[C]([C])C([C])=[C][C][C];95.0488:[C]([C][C][C]=O)=[C][C];95.0853:[C]([C])C([C])=[C][C][C];97.0649:[C]([C][C][C]=O)=[C][C];97.1013:[C]([C])[C][C]C([C])=[C];107.0485:[C]([C][C][C]=O)=C([C])[C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])[C]C([C])=[C][C][C];111.0791:[C]([C][C][C]=O)=C([C])[C];111.117:[C]([C])[C][C]C([C])=[C][C];115.0759:[C]([C][C]C(=O)[O])=[C][C];121.1016:[C]([C])[C][C]C([C])=[C][C][C];123.1161:[C]([C])[C][C]C([C])=[C][C][C];125.0956:[C]([C])C([C])=[C][C][C][C]=O;135.1168:[C][C][C][C][C]C([C])=[C][C][C];137.1333:[C][C][C][C][C]C([C])=[C][C][C];139.1125:[C]([C])[C]C([C])=[C][C][C][C]=O;149.1317:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1247:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1467:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];167.1432:[C][C][C][C][C]C([C])=[C][C][C][C]=O;168.1466:[C][C][C][C][C]C([C])=[C][C][C][C]=O;195.1756:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C][C];219.2099:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA BMGIYYYMUKDBIL 637.1423160495158 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 35 45 1352 1352_CNP0427557 0.8824461384253329
0.9431075499938004 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;896.0;696.0;708.0;896.0;696.0;972.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C](=[C])[C][C][C][C][C][C][C];123.1161:[C](=[C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C]([C])=[C][C][C][C][C][C][C][C];137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;149.1317:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1247:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C];195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA SECPZKHBENQXJG 635.3535495347721 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0307038 0.9863726013454895
0.923371991597756 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;896.0;696.0;1056.0;896.0;696.0;1056.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]1[C][C]1;69.0693:[C]([C])[C]1[C][C]1;71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]1[C][C]1;83.0853:[C]([C])[C][C]1[C][C]1;85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C])[C][C][C]=O;95.0853:[C]([C])[C][C][C]1[C][C]1;97.0649:[C]([C][C])[C][C][C]=O;97.1013:[C]([C])[C][C][C]1[C][C]1;109.1006:[C]([C])[C][C][C][C]1[C][C]1;111.0791:[C]([C][C][C])[C][C][C]=O;111.117:[C]([C])[C][C][C][C]1[C][C]1;115.0759:[C]([C][C])[C][C]C(=O)[O];121.1016:[C]([C][C][C][C]1[C][C]1)[C][C];123.1161:[C]([C][C][C][C]1[C][C]1)[C][C];125.0956:[C]([C][C][C][C])[C][C][C]=O;135.1168:[C]([C][C][C][C]1[C][C]1[C])[C][C];137.1333:[C]([C][C][C][C]1[C][C]1[C])[C][C];139.1125:[C]([C][C][C][C][C])[C][C][C]=O;149.1317:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1247:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1467:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1432:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;168.1466:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;177.1628:[C]([C])[C][C][C]1[C][C]1[C][C][C][C][C][C];195.1756:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA WDBCAZUOLZZIEJ 622.0580806573785 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0435243 0.9928432081958954
0.9176680944410636 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;612.0;348.0;908.0;796.0;708.0;348.0;796.0;708.0;348.0;348.0;796.0;708.0;896.0;696.0;708.0;896.0;972.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C]=[C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C](=[C])[C][C][C][C][C][C][C][C];137.1333:[C](=[C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;149.1317:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1432:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C];195.1756:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H16O]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA HZJHNXIAYMADBX 618.2154740482915 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0252758 0.9758102745290765
0.9008890604367326 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;896.0;696.0;708.0;896.0;696.0;972.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C](=[C])[C][C][C][C]([C])[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C][C]=[C])[C][C][C][C][C];123.1161:[C]([C][C]=[C])[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C]([C][C]=[C][C])[C][C][C][C][C];137.1333:[C]([C][C]=[C][C])[C][C][C][C][C];139.1125:[C]([C][C])[C][C][C][C][C][C]=O;149.1317:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1247:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1467:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];167.1432:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;168.1466:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;195.1756:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C]=O;219.2099:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA YRYADTKRRRPFOA 606.9117592042248 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0173044 0.9688437087372082
0.8811535020406882 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;896.0;696.0;1056.0;896.0;696.0;1056.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]1[C][C]1;69.0693:[C]([C])[C]1[C][C]1;71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])[C][C]1[C][C]1;83.0853:[C]([C])[C][C]1[C][C]1;85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C])[C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C])[C][C][C]=O;95.0853:[C]([C])[C][C]1[C][C]1[C];97.0649:[C]([C][C])[C][C][C]=O;97.1013:[C]([C])[C][C]1[C][C]1[C];109.1006:[C]([C])[C][C]1[C][C]1[C][C];111.0791:[C]([C][C][C])[C][C][C]=O;111.117:[C]([C])[C][C]1[C][C]1[C][C];115.0759:[C]([C][C])[C][C]C(=O)[O];121.1016:[C]([C][C][C][C]1[C][C]1)[C][C];123.1161:[C]([C][C][C][C]1[C][C]1)[C][C];125.0956:[C]([C][C][C][C])[C][C][C]=O;135.1168:[C]([C][C][C][C]1[C][C]1[C])[C][C];137.1333:[C]([C][C][C][C]1[C][C]1[C])[C][C];139.1125:[C]([C][C][C][C][C])[C][C][C]=O;149.1317:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1247:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1467:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1432:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;168.1466:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;195.1756:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2099:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA YFZUZBDROXPBNQ 593.6162903268312 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0436088 0.9753143155876143
0.879254338901664 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;696.0;612.0;796.0;796.0;696.0;348.0;796.0;696.0;348.0;696.0;1291.0;1091.0;696.0;1291.0;348.0;1291.0;348.0;348.0;1291.0;348.0;1303.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C]C([C])=O;85.1:[C]([C])[C][C][C][C];95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C])[C][C][C][C]=[C][C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;135.1168:[C]([C])[C][C][C][C]=[C][C][C][C];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])[C][C][C]=[C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1247:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1432:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;177.1628:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.2099:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H17O]+;163.1467:[C12H21-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H23O]+;219.2099:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 592.3368603810816 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 29 45 1352 1352_CNP0319740 0.9109418775951349
0.8528835386732333 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1492.0;796.0;1044.0;696.0;1044.0;1492.0;1156.0;1044.0;1244.0;1044.0;1156.0;1044.0;796.0;1244.0;796.0;1044.0;1244.0;796.0;1044.0;1244.0;1044.0;1144.0;1044.0;1044.0;1156.0;696.0;720.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C][C])[C][C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]([C])C([C])([C])[O];85.1:[C]([C][C])[C]([C])[C];87.0452:[C]([C][C][C][O])[O];95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C][C][C]C([C])([C])[O];97.1013:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1006:[C]1[C][C][C]([C])[C][C]1[C];111.0791:[C]([C])C([C])([C][C][C])[O];111.117:[C]([C][C])C([C])([C])[C][C];115.0759:[C]([C][C]C([C])([C])[O])[O];121.1016:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];125.0956:[C]1[C][C][C]([C])[C]C1([C])[O];135.1168:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1333:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1125:[C]1[C][C][C]([C])[C]([C])C1([C])[O];149.1317:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1247:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1467:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];167.1432:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];168.1466:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];177.1628:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C];195.1756:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C];219.2099:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H12O2-H]+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H17O]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H22-H]+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 574.5713557688919 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0397657 0.8518861368789675
0.850291123700416 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 696.0;708.0;696.0;796.0;696.0;696.0;1291.0;796.0;696.0;612.0;696.0;796.0;908.0;348.0;708.0;1291.0;796.0;696.0;696.0;1291.0;796.0;348.0;908.0;348.0;1291.0;696.0;1291.0;348.0;348.0;908.0;1203.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])[C]C([C])=[C];81.0695:[C]([C])([C])[C]=[C][C];83.0853:[C]([C])([C])[C]=[C][C];85.0649:[C]([C])C([C][C])=O;85.1:[C]([C])[C][C]([C])[C];95.0488:[C]([C])[C]=C([C])[C]=O;95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C]([C])C(C([C])=[C])=O;97.1013:[C]([C])[C]([C])[C][C][C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])([C][C][C])[C]=[C][C];111.0791:[C]([C])[C]=C([C])C([C])=O;111.117:[C]([C])([C][C][C])[C]=[C][C];121.1016:[C]([C])[C]C([C])=[C][C]([C])[C];123.1161:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0956:[C]([C])C(C([C])=[C][C][C])=O;137.1333:[C]([C])[C]([C])[C][C]([C])[C][C][C];139.1125:[C]([C])C(C([C])=[C][C]([C])[C])=O;149.1317:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];153.1247:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1467:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];167.1432:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;168.1466:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;177.1628:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];219.2099:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;79.0537:[C6H9-2H]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H16O]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;219.2099:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 572.8248952990787 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;121.1016_441.9;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;219.2099_537.9 31 45 1352 1352_CNP0260995 0.8099425409371378
0.7918217310525367 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1144.0;796.0;348.0;696.0;1244.0;1144.0;1044.0;1044.0;1156.0;796.0;1044.0;796.0;796.0;1244.0;796.0;796.0;908.0;796.0;1156.0;1044.0;448.0;1156.0;696.0;1280.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])C([C])([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]1[C][C][C]([C])O1;85.1:[C]([C][C])[C]([C])[C];95.0488:[C]1[C][C]([C]O1)[C][C];95.0853:[C]([C])C([C])([C])[C][C];97.0649:[C]1[C][C]([C]O1)[C][C];97.1013:[C]([C][C])C([C])([C])[C];109.1006:[C]([C])C([C])([C])[C][C][C];111.0791:[C]1[C][C]([C]([C])O1)[C][C];111.117:[C]([C][C])C([C])([C])[C][C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];125.0956:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1168:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.1333:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1125:[C]([C])[C]([C])[C]1[C][C]O[C]1[C];149.1317:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1247:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1467:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];167.1432:[C][C][C]C([C])([C]1[C][C]O[C]1[C])[C];168.1466:[C]1[C][C][C]([C])[C]([C][C][O])C1([C])[C];177.1628:[C]1[C][C]C([C])([C][C])[C]([C][C])C1([C])[C];195.1756:[C]1[C][C]C([C])([C]2[C][C]O[C]2)[C]C1([C])[C];219.2099:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;135.1168:[C10H17-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;149.1317:[C11H19-2H]+;153.1247:[C10H18O-H]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H21O-H]+;177.1628:[C13H22-H]+;195.1756:[C13H22O]+H+;219.2099:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 533.4351818372188 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 30 45 1352 1352_CNP0243591 0.8194833632454672
0.7762157603389247 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 696.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;908.0;796.0;708.0;348.0;796.0;708.0;348.0;348.0;796.0;708.0;796.0;708.0;708.0;708.0;708.0;896.0;972.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C]=[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C]=[C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C]=[C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C]=[C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])=[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;177.1628:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H22O]+H+;219.2099:[C16H27]+ UHFFFAOYSA UFRASUJYZLLIJC 522.9217373346335 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 29 45 1352 1352_CNP0122829 0.9170800167751716
0.7674238272861903 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 708.0;796.0;696.0;1156.0;796.0;696.0;1492.0;1044.0;796.0;1144.0;1244.0;1044.0;1156.0;1044.0;1244.0;796.0;1156.0;696.0;796.0;1244.0;796.0;1044.0;1156.0;796.0;1044.0;1156.0;1044.0;708.0;796.0;696.0;1156.0;348.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C][C])[C][C];71.0851:[C]([C][C])[C][C];81.0695:[C]([C])[C]([C])[C][C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])C([C])([C])[O];85.1:[C]([C])[C]([C])[C][C];93.0708:[C]1[C][C][C]([C])[C][C]1;95.0853:[C]1[C][C][C]([C])[C][C]1;97.0649:[C]([C])([C])C([C])([C])[O];97.1013:[C]([C][C][C][C])[C][C];107.0859:[C]1[C][C]C([C])([C])[C][C]1;109.1006:[C]1[C][C][C]([C])[C][C]1[C];111.0791:[C]([C])([C]O[C])[C]([C])[C];111.117:[C]1[C][C][C]([C])[C][C]1[C];115.0759:[C]([C]C([C])([C])[O])O[C];121.1016:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.1161:[C]1[C][C]C([C])([C])[C][C]1[C];125.0956:[C]1[C][C][C]([C][C]1[C])O[C];135.1168:[C]1[C][C]C([C])([C][C])[C][C]1[C];137.1333:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1125:[C]1[C][C][C]([C]C1([C])[C])O[C];149.1317:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1247:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1467:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];167.1432:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];168.1466:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];177.1628:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])[C]1[C];195.1756:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;93.0708:[C7H11-2H]+;95.0853:[C7H11]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H12O2-H]+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H16-H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;149.1317:[C11H18-H]+;153.1247:[C10H17O]+;163.1467:[C12H19]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H22-H]+;195.1756:[C13H23O]+ UHFFFAOYSA BILVSWJUTDNMCE 516.9987799027227 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;93.0708_422.7;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1 32 45 1352 1352_CNP0133644 0.804380270091148
0.7661941181749916 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1144.0;796.0;1044.0;696.0;1156.0;1244.0;1044.0;1156.0;1056.0;1044.0;1044.0;1392.0;1156.0;1056.0;796.0;1156.0;1056.0;796.0;796.0;1156.0;1044.0;1044.0;696.0;720.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]([C][C]([C])[C])[O];85.1:[C]([C][C])[C]([C])[C];95.0853:[C][C][C]([C])[C]([C])[C];97.0649:[C]([C][C]([C])[C][C])[O];97.1013:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C][C][C]C1([C])[C];109.1006:[C]1[C][C][C][C]C1([C])[C];111.0791:[C]1[C][C][C]([C][C]1[C])[O];111.117:[C]([C])[C]C([C])([C])[C][C];115.0759:[C]([C][C]([C])[C]([C])[O])[O];121.1016:[C]1[C][C][C][C]([C])C1([C])[C];123.1161:[C]1[C][C][C][C]([C])C1([C])[C];125.0956:[C]1[C][C][C]([C]C1([C])[C])[O];135.1168:[C]([C])[C]1C([C])([C])[C][C][C][C]1;137.1333:[C]([C])[C]1C([C])([C])[C][C][C][C]1;139.1125:[C]1[C][C][C]([C]([C])C1([C])[C])[O];153.1247:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1467:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;167.1432:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];168.1466:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];195.1756:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.2099:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;107.0859:[C8H12-H]+;109.1006:[C8H12]+H+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H14-H]+;123.1161:[C9H14]+H+;125.0956:[C8H14O-H]+;135.1168:[C10H16-H]+;137.1333:[C10H16]+H+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 516.1703483535315 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 30 45 1352 1352_CNP0429710 0.8158931499642225
0.740601428746676 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 708.0;1044.0;1144.0;1156.0;1044.0;1144.0;1156.0;1044.0;796.0;1144.0;1244.0;1044.0;1244.0;1056.0;1156.0;1044.0;1492.0;1144.0;1156.0;1044.0;1044.0;1156.0;1044.0;796.0;1156.0;796.0;708.0;796.0;696.0;1156.0;348.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])[C]([C])O[C];85.1:[C]([C])[C]([C])[C][C];93.0708:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.0649:[C][C][C]([C])[C]([C])[O];97.1013:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1006:[C]1[C][C][C][C]C1([C])[C];111.0791:[C]([C])([C])[C][C]([C])O[C];111.117:[C]1[C][C][C][C]C1([C])[C];121.1016:[C]1[C][C][C]([C])[C]C1([C])[C];123.1161:[C]([C])C1([C])[C][C][C][C][C]1;125.0956:[C]1[C][C]C([C])([C][C]1)O[C];135.1168:[C]1[C][C][C]([C])[C]([C])C1([C])[C];137.1333:[C]([C][C])C1([C])[C][C][C][C][C]1;139.1125:[C]1[C][C]C([C])([C][C]1[C])O[C];149.1317:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1247:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1467:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];167.1432:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];168.1466:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];177.1628:[C]([C][C])C1([C])[C][C][C]([C][C]1)[C]([C])[C];195.1756:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;93.0708:[C7H11-2H]+;95.0853:[C7H11]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;107.0859:[C8H12-H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H13+H]+H+;121.1016:[C9H14-H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H16-H]+;137.1333:[C10H17]+;139.1125:[C9H16O-H]+;149.1317:[C11H18-H]+;153.1247:[C10H18O-H]+;163.1467:[C12H19]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H22-H]+;195.1756:[C13H23O]+ UHFFFAOYSA HGKRVDDOQIUQDS 498.9290421307913 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;93.0708_422.7;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1 31 45 1352 1352_CNP0313496 0.8017577680475934
0.7344250336895563 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 348.0;348.0;448.0;896.0;348.0;448.0;896.0;348.0;808.0;448.0;348.0;908.0;896.0;708.0;348.0;896.0;708.0;348.0;348.0;896.0;708.0;896.0;708.0;708.0;708.0;708.0;708.0;1103.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C](=[C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+;219.2099:[C16H27]+ UHFFFAOYSA HVODZEXFHPAFHB 494.76812270766095 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 28 45 1352 1352_CNP0402177 0.8840775271533093
0.681329165088085 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;696.0;696.0;896.0;696.0;696.0;896.0;696.0;808.0;696.0;348.0;908.0;896.0;708.0;348.0;896.0;708.0;348.0;348.0;1144.0;708.0;1144.0;708.0;1056.0;1056.0;1156.0;1056.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C][C])[C][C];81.0695:[C]([C][C])[C][C][C];83.0853:[C]([C][C])[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C][C])[C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C][C][C])[C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]1[C][C][C][C][C][C]1;109.1006:[C]([C][C][C][C])[C][C][C];111.0791:[C]([C][C])[C][C][C][C]=O;111.117:[C]1[C][C][C][C]([C])[C][C]1;115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C][C][C][C][C])[C][C][C];125.0956:[C]([C][C][C])[C][C][C][C]=O;137.1333:[C]([C][C][C][C][C][C])[C][C][C];139.1125:[C]([C][C][C][C])[C][C][C][C]=O;153.1247:[C]([C][C][C][C][C])[C][C][C][C]=O;167.1432:[C]([C][C][C][C][C][C])[C][C][C][C]=O;168.1466:[C]([C][C][C][C][C][C])[C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.2099:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H27]+ UHFFFAOYSA UQBKDOGXRBMFLK 458.9984497983535 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 28 45 1352 1352_CNP0195419 0.8994464697770306
0.5949891271398676 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;348.0;708.0;448.0;348.0;796.0;808.0;348.0;796.0;808.0;348.0;348.0;796.0;808.0;796.0;972.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C]=[C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C]=[C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C]=[C][C][C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C](=[C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 400.8328147361302 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0272144 0.8683140842879589
0.5898320150593173 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 696.0;796.0;348.0;796.0;696.0;348.0;1291.0;1091.0;796.0;612.0;696.0;796.0;348.0;1291.0;808.0;696.0;708.0;348.0;908.0;796.0;1160.0;796.0;696.0;908.0;1203.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])[C]C([C])=[C];81.0695:[C]([C])[C]C([C])=[C];83.0853:[C]([C])([C])[C][C][C];85.0649:[C]([C])C([C][C])=O;85.1:[C]([C])([C])[C][C][C];95.0488:C([C])(=[C][C][C])[C]=O;97.0649:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])[C]([C])[C][C]([C])[C];111.0791:C([C])(=[C][C][C])C([C])=O;111.117:[C]([C])[C]([C])[C][C]([C])[C];125.0956:[C]([C])C(C([C])=[C][C][C])=O;137.1333:[C]([C])[C]([C])[C][C]([C])[C][C][C];139.1125:[C]([C])=[C][C]([C])[C]([C]([C])[C])[O];153.1247:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];167.1432:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];168.1466:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];177.1628:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];219.2099:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;97.0649:[C6H9O]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H23-2H]+;219.2099:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 397.3585667929896 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;97.0649_345.8;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;177.1628_153.7;219.2099_537.9 25 45 1352 1352_CNP0332192 0.7228262035442103
0.5769073849471008 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;796.0;972.0;796.0;808.0;808.0;808.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]C(=O)O[C];123.1161:[C]([C])[C][C][C][C]=[C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C](=[C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])=[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]=O 254.2245802 CNP0367708 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H13O+H]+H+;153.1247:[C10H15O+H]+H+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 388.6514902583201 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0367708 0.8636220836562838
0.5752762495893253 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;1072.0;348.0;348.0;808.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;796.0;708.0;796.0;708.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C]=[C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H14O]+H+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA KGZMFHROPZCEME 387.5526255113025 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0208913 0.7307506122428293
0.5745454204814232 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1172.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C]=[C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C]=[C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C][C]=[C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C][O];153.1247:[C](=[C])[C][C][C][C][C][C][C][C][O];167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C][O];168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA XXPBOEBNDHAAQH 387.0602798951402 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0323196 0.7641884551154057
0.5719621620939247 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 696.0;696.0;612.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1172.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C]=[C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C][C]=[C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C]=[C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C]=[C][C][C];109.1006:[C]([C])[C]=[C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C]=[C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C]=[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C]=[C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C][C][C][O];167.1432:[C](=[C])[C][C][C][C][C][C][C][C][C][O];168.1466:[C](=[C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA LAXUVNVWTBEWKE 385.3199880420282 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0105547 0.763115899954646
0.5708758814954946 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;908.0;348.0;348.0;808.0;796.0;708.0;696.0;796.0;708.0;696.0;612.0;796.0;708.0;796.0;708.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C](=[C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C]=[C];139.1125:[C]([C])[C][C][C]=[C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C]=[C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H10O2]+H+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H14O]+H+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA IQQBJPFABNIERI 384.5881815433868 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0143800 0.6903105572511826
0.5704834268285348 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;612.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1172.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C][C][C]=[C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C]=[C][C][C][C][C];139.1125:[C](=[C])[C][C][C][C][C][C][C][O];153.1247:[C]([C])=[C][C][C][C][C][C][C][C][O];167.1432:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];168.1466:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA VZGHIFSDFDWSOD 384.3237923274526 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0165597 0.7625019369271896
0.570246966123855 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;1355.0;348.0;348.0;708.0;796.0;808.0;696.0;908.0;796.0;808.0;696.0;896.0;796.0;808.0;796.0;808.0;808.0;808.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])C([C])=[C];69.0693:[C]([C])C([C])=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]C([C])=[C];83.0853:[C]([C])[C]C([C])=[C];85.0649:[C][C][C][C]O[C];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0488:[C]([C][C][C]=O)=[C][C];95.0853:[C]([C])[C][C]C([C])=[C];97.0649:[C]([C][C][C]=O)=[C][C];97.1013:[C]([C])[C][C]C([C])=[C];107.0485:[C]([C][C][C]=O)=C([C])[C];109.1006:[C]([C])[C][C][C]C([C])=[C];111.0791:[C]([C][C][C]=O)=C([C])[C];111.117:[C]([C])[C][C][C]C([C])=[C];115.0759:[C]([C][C]C(=O)O[C])=[C];123.1161:[C]([C])[C][C][C][C]C([C])=[C];125.0956:[C]([C])C([C])=[C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C]C([C])=[C];139.1125:[C]([C])[C]C([C])=[C][C][C][C]=O;153.1247:[C]([C])[C][C]C([C])=[C][C][C][C]=O;167.1432:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;168.1466:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C]C([C])=[C][C][C][C]=O 254.2245802 CNP0293138 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H7O]+;95.0853:[C7H12-H]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H8O2+2H]+H+;123.1161:[C9H16-H]+;125.0956:[C8H11O+H]+H+;137.1333:[C10H18-H]+;139.1125:[C9H13O+H]+H+;153.1247:[C10H15O+H]+H+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 384.1644932654901 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 28 45 1352 1352_CNP0293138 0.7080364708481306
0.5651522561142682 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 348.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1291.0;1291.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])=[C][C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])=[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0853:[C]([C])=[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])=[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])=[C][C][C][C][C];109.1006:[C](=[C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])=[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C](=[C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C](=[C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C]O[C][C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H22O-2H]+;195.1756:[C13H24O-H]+ UHFFFAOYSA CRJBZFQLVNBSHX 380.7322844061055 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0302921 0.7602884631646931
0.5634769623825001 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 696.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1291.0;1172.0;1072.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C]=[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C]=[C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C]=[C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C]=[C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])=[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C][C][C][O];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H21O-H]+;195.1756:[C13H24O-H]+ UHFFFAOYSA YJINQJFQLQIYHX 379.6036710056516 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0286863 0.759592890106074
0.5624881279083632 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;796.0;1291.0;696.0;796.0;1172.0;348.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C]=[C][C][C];125.0956:[C](=[C])[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])=[C][C][C][C][C][C][C][O];153.1247:[C]([C])[C]=[C][C][C][C][C][C][C][O];167.1432:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];168.1466:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA UEZQOSGCHCNWOE 378.9375121003927 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0286306 0.747365295348951
0.5545473664334243 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;972.0;348.0;348.0;796.0;808.0;696.0;796.0;808.0;696.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C](=[C])[C][C][C][C][O];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])=[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C]=[C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C][O];153.1247:[C]([C])[C][C][C]=[C][C][C][C][C][O];167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA IAGBQBDKOCVGCC 373.5879727088943 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0250860 0.6903509866604218
0.5515394968351987 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;796.0;1172.0;696.0;796.0;808.0;696.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C](=[C])[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C]=[C][C];125.0956:[C]([C])=[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C][C]=[C][C][C];139.1125:[C]([C])[C]=[C][C][C][C][C][C][O];153.1247:[C]([C])[C][C]=[C][C][C][C][C][C][O];167.1432:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];168.1466:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA SBLGLBNKXWHUFO 371.5616283902819 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0152601 0.7295291284066855
0.5395224070730654 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 348.0;348.0;448.0;1160.0;348.0;448.0;1160.0;348.0;808.0;448.0;348.0;1160.0;1291.0;348.0;1160.0;1291.0;348.0;348.0;1160.0;1291.0;1160.0;1291.0;1291.0;1291.0;908.0;1172.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C](=[C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C]O[C][C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H13-2H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H19-2H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H22O-2H]+;195.1756:[C13H25O-2H]+ UHFFFAOYSA DZXBZPMJYIXTTI 363.4659444616573 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0110132 0.7626572811487602
0.5253072184843414 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 696.0;348.0;348.0;796.0;348.0;348.0;1160.0;348.0;708.0;448.0;696.0;796.0;1303.0;696.0;796.0;1172.0;348.0;360.0;808.0;1291.0;808.0;1291.0;1091.0;1091.0;1091.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C][C])=[C][C];69.0693:[C]([C])=C([C])[C];71.0851:[C]([C])[C][C][C];81.0695:[C][C][C][C]([C])[C];83.0853:[C]([C][C])=C([C])[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C])=C([C])[C];87.0452:[C]([C])C(=O)O[C];95.0853:[C]([C][C][C][C])=[C][C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C]([C][C][C][C])=[C][C];109.1006:[C]([C][C][C]([C])[C])=[C][C];111.0791:[C][C][C][C]([C])[C][C][O];111.117:[C]([C][C][C][C])=C([C])[C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C][C][C]([C])[C][C])=[C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];139.1125:[C]([C][C][C]([C])[C][C][O])=[C][C];153.1247:[C]([C])[C][C][C][C]O[C][C][C][C];167.1432:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];168.1466:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];195.1756:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA KNYRCCKTQMBSFP 353.88944332219404 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0002669 0.749720905471042
0.5221452398625727 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;348.0;348.0;1160.0;348.0;348.0;1160.0;348.0;708.0;448.0;696.0;1160.0;1303.0;348.0;1160.0;1291.0;348.0;360.0;1172.0;1291.0;1172.0;1291.0;1091.0;1091.0;1091.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C]O[C];111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];139.1125:[C]([C])[C][C][C][C][C][C][C][O];153.1247:[C]([C])[C][C][C][C]O[C][C][C][C];167.1432:[C](=[C])[C][C][C][C][C][C][C][C]O[C];168.1466:[C](=[C])[C][C][C][C][C][C][C][C]O[C];195.1756:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C][C] 254.2245802 CNP0076839 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA DIXHGNMBGFNHPV 351.7592786968478 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0076839 0.8407115725630568
0.5135184631881595 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 796.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;708.0;696.0;696.0;1256.0;1244.0;808.0;796.0;1244.0;808.0;796.0;696.0;1244.0;808.0;1244.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C]([C])[C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]([C])[C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]O[C]=O;123.1161:[C]([C][C])[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]([C])[C]=O;137.1333:[C]([C][C][C])[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]([C])[C]=O;153.1247:[C]([C])[C][C][C][C][C][C]([C])[C]=O;167.1432:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;168.1466:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;195.1756:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA SFBRIARRAADNRK 345.9475839636562 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0362475 0.9543340717351634
0.510453211089598 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 796.0;796.0;348.0;1244.0;796.0;696.0;808.0;708.0;1056.0;696.0;696.0;808.0;808.0;708.0;1244.0;808.0;1044.0;696.0;1244.0;1091.0;808.0;1091.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C][C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]1[C][C][C][C][C]1;83.0853:[C]1[C][C][C][C][C]1;85.0649:[C]([C][C])[C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:C([C])(=O)O[C][C];95.0853:[C]1[C][C][C]([C])[C][C]1;97.0649:[C]1[C][C][C][C]([C]1)[O];97.1013:[C]1[C][C][C]([C])[C][C]1;109.1006:[C]([C])[C]([C][C][C])[C][C];111.0791:[C]1[C][C][C]([C])[C]([C]1)[O];111.117:[C]([C])[C]([C][C][C])[C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C]([C][C][C])[C][C][C];125.0956:[C]1[C][C][C][C]([C]1)O[C][C];137.1333:[C]([C])[C][C][C]1[C][C][C][C][C]1;139.1125:[C]1[C][C][C]([C])[C]([C]1)O[C][C];153.1247:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];167.1432:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];168.1466:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];195.1756:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H12]+H+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA MLJPLDNJQXMBNO 343.8825821501803 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0126482 0.8024952868662615
0.5053586428596256 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 796.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;708.0;696.0;696.0;1244.0;808.0;796.0;1244.0;808.0;796.0;696.0;1244.0;808.0;1244.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C][C][C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]C(=O)O[C];123.1161:[C]([C][C][C][C][C][C][C])[C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C][C][C][C][C][C])[C][C];139.1125:[C]([C][C])[C][C][C][C][C][C]=O;153.1247:[C]([C][C][C])[C][C][C][C][C][C]=O;167.1432:[C]([C][C][C][C])[C][C][C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C][C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA BXUAFPXADZNGNU 340.45046880501485 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0156024 0.9509461576780202
0.5049726391249603 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 796.0;796.0;708.0;696.0;1244.0;1056.0;796.0;1156.0;696.0;348.0;1056.0;720.0;1044.0;448.0;796.0;1244.0;908.0;708.0;796.0;808.0;1044.0 2 41.0375:[C]([C])[C];55.0542:[C][C][C][C];57.0698:[C][C][C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C][C][C])[C];71.0851:[C]([C][C][C])[C];83.0853:[C]1[C][C][C][C][C]1;85.0649:[C]([C])[C][C]([C])[O];85.1:[C]1[C][C][C][C][C]1;87.0452:[C]([C])([C]([C])[O])[O];97.0649:[C]([C])[C]([C])[C]([C])[O];107.0859:[C]1[C][C][C][C]([C]1)[C][C];109.1006:[C]1[C][C][C][C]([C]1)[C][C];111.0791:[C]1[C][C][C][C]([C]1)[C][O];111.117:[C]1[C][C][C][C]([C]1)[C][C];115.0759:[C]([C])C([C])([C]([C])[O])[O];153.1247:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];167.1432:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];168.1466:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];195.1756:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.2099:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;83.0853:[C6H11]+;85.0649:[C5H9O]+;85.1:[C6H11+H]+H+;87.0452:[C4H8O2-H]+;97.0649:[C6H11O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H13+H]+H+;115.0759:[C6H11O2]+;153.1247:[C10H17O]+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 340.1904254589989 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;97.0649_345.8;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 21 45 1352 1352_CNP0062713 0.7137769792410189
0.5049250587011341 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;696.0;1256.0;796.0;696.0;1256.0;796.0;708.0;696.0;696.0;1256.0;808.0;796.0;1256.0;808.0;796.0;696.0;1256.0;808.0;1256.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])([C])O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C][C][C][C][C][C][C][C];115.0759:[C]([C])[C][C]([C])O[C]=O;123.1161:[C]([C][C])[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C][C])[C][C][C][C][C][C];139.1125:[C][C][C][C][C][C][C][C][C]=O;153.1247:[C]([C][C][C][C][C][C][C][C]=O)[C];167.1432:[C]([C][C][C][C][C][C][C][C]=O)[C][C];168.1466:[C]([C][C][C][C][C][C][C][C]=O)[C][C];195.1756:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA GILZFLFJYUGJLX 340.1583714359275 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0420203 0.9507661358385231
0.5010686384047526 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 796.0;796.0;348.0;1244.0;796.0;348.0;1244.0;796.0;1056.0;348.0;696.0;1256.0;1244.0;1056.0;796.0;1244.0;1056.0;796.0;448.0;1244.0;1056.0;1244.0;1056.0;1056.0;1056.0;1056.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C][C][O])[C][C];85.1:[C]([C])[C][C][C][C];87.0452:[C][C][C]O[C]=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]OC([C]1[C])=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H24O-H]+ UHFFFAOYSA KLYJLZWBEPGCLK 337.56037471347514 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0177107 0.9098936919740083
0.4977903632211227 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;1056.0;348.0;448.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]1[C][C]OC1=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C]1[C][C]C(=O)O1;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0109738 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA SRIFJCOBFTWCTM 335.35186331487097 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0109738 0.9036459722153176
0.496466419313655 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;708.0;348.0;708.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C][C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C][C])[C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C][C])[C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C][C][C])[C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C][C][C][C])[C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C][C]OC([C]1)=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C][C][C][C][C])[C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0138261 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA JDBCCUBGERLOBZ 334.4599475826726 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0138261 0.9059766465670765
0.49587437079474 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 796.0;796.0;696.0;1551.0;796.0;696.0;1551.0;796.0;708.0;696.0;696.0;1551.0;808.0;796.0;1551.0;808.0;796.0;696.0;1551.0;808.0;1551.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]O[C]=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C])[C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C][C])[C][C][C][C][C][C][C]=O;167.1432:[C]([C][C][C])[C][C][C][C][C][C][C]=O;168.1466:[C]([C][C][C])[C][C][C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA LOKPJYNMYCVCRM 334.0610957995521 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0181076 0.9470083382951555
0.4947516751363834 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;1056.0;348.0;708.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C][C][C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C][C][C]C(=O)[O];95.0488:[C]([C][C][C]=O)[C][C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C][C][C]=O)[C][C];97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]C(=O)O[C]1[C];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0270112 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA ZMJKQSSFLIFELJ 333.3047571703164 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0270112 0.9177559125838183
0.4906162136149098 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 796.0;796.0;348.0;1256.0;796.0;696.0;1256.0;796.0;1056.0;348.0;448.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1256.0;1256.0;1068.0;1068.0;1256.0;1156.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]([C])[C];83.0853:[C]([C])[C][C]([C])[C];85.0649:[C]([C])[C]([C][C])[O];85.1:[C]([C])([C])[C][C][C];87.0452:[C]1([C])[C]OC1=O;95.0488:[C]([C])[C][C]([C])[C]=O;95.0853:[C]([C])([C])[C][C]([C])[C];97.0649:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])([C])[C][C]([C])[C];109.1006:[C]([C])[C][C]([C])[C][C][C];111.0791:[C]([C])([C])[C][C]([C])[C]=O;111.117:[C]([C])[C][C]([C])[C][C][C];115.0759:[C]([C])[C]1[C]([C])C(=O)O1;123.1161:[C]([C])[C][C]([C])[C][C]([C])[C];125.0956:[C]([C])[C][C]([C])[C]([C][C])[O];137.1333:[C]([C])([C])[C][C]([C])[C][C]([C])[C];139.1125:[C]([C])[C][C]([C])[C][C]([C])[C]=O;153.1247:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;167.1432:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];168.1466:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];195.1756:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O 254.2245802 CNP0292558 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H21O-2H]+;168.1466:[C11H21O-H]+;195.1756:[C13H23O]+ UHFFFAOYSA CFHHQGFWTMEJQN 330.5187757022961 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0292558 0.9096747736255025
0.4695116918605803 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 796.0;796.0;348.0;1201.0;796.0;348.0;1201.0;796.0;653.0;348.0;1449.0;1158.0;1201.0;958.0;1001.0;1201.0;958.0;753.0;753.0;958.0;958.0;958.0;958.0;958.0;710.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]1[C][C]O[C]1[C];85.1:[C]([C])[C][C][C][C];87.0452:[N+]=[C][N][C]O[C];95.0488:[C]1[C][C]O[C]1[C][C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]1[C][C]O[C]1[C][C];97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]1[C][C]O[C]1[C][C][C];111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]O[C]1[N][C]=[N+];125.0956:[C]([C])[C][C][C]1[C][C][C]O1;139.1125:[C]([C])[C][C][C][C]1[C][C][C]O1;153.1247:[C]([C])[C][C][C][C][C]1[C][C][C]O1;167.1432:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;168.1466:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;195.1756:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C3H5N2O+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C5H9N2O+H]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H24O-H]+ UHFFFAOYSA MZPVPUPQAKPPHF 316.3010623482516 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0431768 0.5419228466731529
0.4091237505172027 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 796.0;696.0;348.0;796.0;696.0;696.0;796.0;696.0;1091.0;808.0;696.0;1072.0;808.0;708.0;348.0;1303.0;1103.0;708.0;1203.0;696.0;360.0;1091.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C]([C])[C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])C(=[C][C])[C]=O;97.0649:[C]([C])C(=[C][C])[C]=O;97.1013:[C]([C])[C][C]=[C][C][C];107.0859:[C]([C])[C][C]=C([C][C])[C];109.1006:[C]([C])[C][C]=C([C][C])[C];111.0791:[C]([C])C(=[C][C][C])[C]=O;111.117:[C]([C])[C][C]=C([C][C])[C];115.0759:[C]([C])[C]([C])[C]O[C]=O;125.0956:[C]([C])[C][C]=C([C][C])[C]=O;139.1125:[C]([C])[C][C]=C([C][C])[C]O[C];195.1756:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H12]+H+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H8O-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H10O]+H+;111.117:[C8H13+H]+H+;115.0759:[C6H10O2]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;195.1756:[C13H23O]+ UHFFFAOYSA QSJFUJOBLOPMJZ 275.61885926137694 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;195.1756_94.1 22 45 1352 1352_CNP0288341 0.5946195666913056
0.404053413610562 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 348.0;796.0;1091.0;348.0;1091.0;796.0;908.0;348.0;796.0;1091.0;808.0;348.0;460.0;1291.0;1091.0;796.0;1091.0;796.0;448.0;1091.0;1091.0 2 41.0375:[C](=[C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:C(=[C])([C])C(=O)[O];95.0488:[C]([C])O[C]C(=[C])[C];97.0649:[C]([C])O[C]C(=[C])[C];97.1013:[C]([C])[C][C][C][C][C];111.0791:[C]([C])[C]O[C]C(=[C])[C];111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])OC(C(=[C])[C])=O;125.0956:[C]([C])[C][C]O[C]C(=[C])[C];139.1125:[C]([C])[C][C][C]O[C]C(=[C])[C];153.1247:[C]([C])[C][C][C][C]O[C]C(=[C])[C];167.1432:[C]([C])[C][C][C][C][C]O[C]C(=[C])[C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C][C]O[C]C(=[C])[C] 254.2245802 CNP0079997 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;83.0853:[C6H12-H]+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H22O-2H]+;195.1756:[C13H23O]+ UHFFFAOYSA GMSCBRSQMRDRCD 272.2030700960877 41.0375_109.5;55.0542_98.0;57.0698_249.8;69.0693_288.2;71.0851_107.6;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;97.0649_345.8;97.1013_730.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 21 45 1352 1352_CNP0079997 0.6850824492645375
0.3854216707231783 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 796.0;753.0;653.0;305.0;1549.0;1044.0;1144.0;1549.0;765.0;1001.0;665.0;1101.0;653.0;1506.0;808.0;1001.0;958.0;448.0;1001.0;653.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])[C][N+]=[C][N];85.1:[C]([C])[C]([C])[C][C];87.0452:[C]([C])[N+]=C([N])[O];95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C]([C])[C][N+]=[C][N][C];97.1013:[C]([C])[C]([C])[C]([C])[C];111.117:[C]([C])[C]([C])[C]([C][C])[C];115.0759:[C]([C])[C][N+]=C([N][C])[O];125.0956:[C]1[C][C][C][C]([C][N])N1[C];139.1125:[C]1[C][C]2[C][C]([C][N])N1[C][C]2;167.1432:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N];195.1756:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=[N+] 254.22268893609 CNP0359527 C14H28N3O+ 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C4H8N2]+H+;85.1:[C6H11+H]+H+;87.0452:[C3H7N2O]+;95.0853:[C7H13-2H]+;97.0649:[C5H10N2-H]+;97.1013:[C7H13]+;111.117:[C8H15]+;115.0759:[C5H12N2O-H]+;125.0956:[C7H13N2]+;139.1125:[C8H14N2]+H+;167.1432:[C10H19N2]+;195.1756:[C11H19N3+H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 259.6512206515611 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;167.1432_113.3;195.1756_94.1 20 45 1352 1352_CNP0359527 0.49648859712256255
1.0 InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3 1068.0;796.0;1604.0;1504.0;796.0;1256.0;1056.0;1056.0;1056.0;1392.0;1268.0;1068.0;1168.0;1256.0;1068.0;808.0;708.0;1056.0;1268.0;1156.0;1256.0;1056.0;1156.0;708.0;796.0;448.0 2 55.0175:[C][C][C][O];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C]([C][C])[C];95.0491:[C]1[C][C][C][C]([C]1)[O];97.0638:[C]1[C][C][C][C]([C]1)[O];97.1011:[C]([C])[C]([C][C][C])[C];98.1049:[C]([C])[C]([C][C][C])[C];101.0595:[C]([C])[C]O[C]([C])[O];105.069:[C]([C])[C]1[C][C][C][C][C]1;107.0858:[C]([C])[C]1[C][C][C][C][C]1;109.101:[C]([C])[C]1[C][C][C][C][C]1;111.0441:[C]1[C][C][C][C]([C]1[O])[O];123.0796:[C]([C])[C]1[C][C][C]([C][C]1)[O];125.0958:[C]([C])[C]1[C][C][C][C]([C]1)[O];126.0989:[C]([C])[C]1[C][C][C][C]([C]1)[O];129.0541:[C]1[C][C]([O])O[C]([C])[C]1[O];136.0827:[C]([C])[C]1[C][C][C]C([C]1)([C])[O];141.0533:[C]1[C][C]([O])O[C]([C])C1([C])[O];151.0764:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C];153.0905:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C];155.0697:[C]([C])[C]1C([C])([C][C][C]([O])O1)[O];157.1214:[C]([C])[C]1[C][C][C]C([C]1)([C][O])[O];171.1012:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C][O];203.1271:[C]1[C][C]([C])[C]C2([C]([C][C]([O])O[C]12)[O])[O] 216.13615912 CNP0197820 C11H20O4 55.0175:[C3H2O]+H+;55.0543:[C4H8-H]+;81.0694:[C6H11-2H]+;83.048:[C5H8O-H]+;83.0858:[C6H12-H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H9O2]+;105.069:[C8H11-2H]+;107.0858:[C8H11]+;109.101:[C8H11+H]+H+;111.0441:[C6H9O2-2H]+;123.0796:[C8H10O]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H8O3]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H16O2]+H+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KLWFGMYQPMZELD 388.4429959236528 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;105.069_30.6;107.0858_268.5;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 26 53 715 715_CNP0197820 0.44635561670506513
0.938070284812898 InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15) 708.0;708.0;796.0;896.0;708.0;348.0;896.0;808.0;696.0;696.0;696.0;448.0;896.0;896.0;908.0;708.0;708.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];95.0854:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C]([C][C])C(=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C][C][C]=O;129.0541:[C]([C][C]([C])C(=O)[O])[C]=O;141.0533:[C]([C])[C]([C][C][C]=O)C(=O)[O];153.0905:[C]([C])[C][C][C][C]([C][C])C(=O)[O];155.0697:[C]([C])[C][C]([C][C][C]=O)C(=O)[O];157.1214:[C]([C])[C][C][C][C][C]([C])C(=O)[O];171.1012:[C]([C])[C][C][C]([C][C][C]=O)C(=O)[O];203.1271:[C]([C])[C][C][C][C]([C][C]C(=O)[O])C(=O)[O] 216.13615912 CNP0087070 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;95.0854:[C7H13-2H]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H8O2]+H+;109.101:[C8H15-2H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA MZSHZQAODGHFPQ 364.3868318196764 55.0175_30.0;55.0543_118.6;95.0854_62.4;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 18 53 715 715_CNP0087070 0.6594395336679615
0.9120804639920448 InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3 696.0;1056.0;796.0;808.0;1244.0;1168.0;696.0;708.0;708.0;1156.0;1244.0;796.0;1056.0;1156.0;1056.0;448.0;1156.0;1256.0;1168.0;1068.0;1168.0;796.0;1268.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C][C]([C])[O];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C][C][C][O])[C][O];109.101:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C][C]([C][C]=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C][C][C]=O;129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;136.0827:[C]([C])[C][C][C][C][C]([C])[C]=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C])[C][C][C][C][C]([C])C(=O)[O];155.0697:[C]([C])[C][C]([C]1[C][C]OC1=O)[O];157.1214:[C]([C])[C][C][C][C]([C]([C])[C]=O)[O];171.1012:[C]([C])[C][C][C]([C]1[C][C]OC1=O)[O];203.1271:[C]([C])[C][C][C]([C]1[C][C]([C][O])OC1=O)[O] 216.13615912 CNP0087258 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;109.101:[C8H14-H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA PAJLATPQDCJPHT 354.29126795650524 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0087258 0.5350647487222174
0.9118186585974228 InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3 696.0;1056.0;796.0;808.0;1244.0;1168.0;708.0;708.0;708.0;1156.0;1244.0;796.0;1056.0;1156.0;1056.0;448.0;1156.0;1256.0;1168.0;1068.0;1168.0;796.0;1268.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];81.0694:[C]([C][C]([C])[C])[C];83.048:[C]([C])[C]([C][C])[O];83.0858:[C]([C][C]([C])[C])[C];95.0854:[C]([C][C]([C])[C])[C][C];97.0638:[C]([C][C][C])[C]([C])[O];97.1011:[C]([C][C]([C])[C])[C][C];98.1049:[C]([C][C]([C])[C])[C][C];101.0595:[C]([C][C][C][O])[C][O];109.101:[C]([C][C]([C])[C])[C][C][C];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];123.0796:[C]([C][C]([C])[C])[C][C][C]=O;125.0958:[C]([C][C]([C])[C])[C][C][C]=O;126.0989:[C]([C][C]([C])[C])[C][C][C]=O;129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;136.0827:[C]([C][C]([C])[C])[C][C]([C])[C]=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C][C]([C])[C])[C][C]([C])C(=O)[O];155.0697:[C]([C])[C]([C]1[C][C]([C])OC1=O)[O];157.1214:[C]([C][C]([C])[C])[C]([C]([C])[C]=O)[O];171.1012:[C]([C][C][C])[C]([C]1[C][C]OC1=O)[O];203.1271:[C]([C][C][C])[C]([C]1[C][C]([C][O])OC1=O)[O] 216.13615912 CNP0122116 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;109.101:[C8H14-H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA OMQVQJDDMZUVNL 354.1895714846693 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0122116 0.5350126022690639
0.8930884254761448 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14) 796.0;708.0;708.0;1168.0;896.0;796.0;1068.0;796.0;896.0;1168.0;696.0;808.0;1068.0;1168.0;708.0;448.0;1168.0;908.0;708.0;708.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;83.0858:[C]([C])[C][C][C][C];95.0491:[C]1[C][C]O[C]1[C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]1[C][C]O[C]1[C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])([C][C])C(=O)[O];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];123.0796:[C]([C])[C][C][C]1[C][C][C]O1;125.0958:[C]([C])[C][C][C]1[C][C][C]O1;126.0989:[C]([C])[C][C][C]1[C][C][C]O1;129.0541:[C]1[C][C]O[C]1[C]C(=O)[O];141.0533:[C]1[C][C]([C])O[C]1[C]C(=O)[O];153.0905:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];157.1214:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];171.1012:[C]1[C][C]([C][C])O[C]1[C]([C])C(=O)[O];203.1271:[C]1[C][C]([C][C]([C])[O])O[C]1[C]([C])C(=O)[O] 216.13615912 CNP0141293 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H9O-2H]+;95.0854:[C7H12-H]+;97.0638:[C6H9O]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA HTCUURQJNZBKIA 346.9139436166916 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 21 53 715 715_CNP0141293 0.5909494039731736
0.8890502196762603 InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14) 708.0;696.0;796.0;808.0;896.0;708.0;708.0;708.0;908.0;808.0;708.0;708.0;796.0;448.0;896.0;1072.0;972.0;808.0;908.0 2 55.0175:[C](=[C])O[C];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C]C(=[C])O[C])[O];111.0441:[C]([C])([C]C(=[C])O[C])[O];125.0958:[C]([C])[C][C][C][C]([C][C])[O];126.0989:[C]([C])[C][C][C][C]([C][C])[O];129.0541:[C]([C])([C][C]=[C]C(=O)[O])[O];136.0827:[C]([C])[C][C][C][C]([C][C]=[C])[O];141.0533:[C]([C])[C]([C][C]=[C]C(=O)[O])[O];153.0905:[C]([C])[C][C][C]([C]C(=[C])O[C])[O];155.0697:[C]([C])[C][C]([C][C]=[C]C(=O)[O])[O];157.1214:[C]([C])[C][C][C][C]([C]C(=[C])[O])[O];171.1012:[C]([C])[C][C][C]([C][C]=[C]C(=O)[O])[O];203.1271:[C]([C])[C][C][C]([C]C(=[C]C(=O)[O])O[C])[O] 216.13615912 CNP0117038 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.0858:[C6H10]+H+;95.0854:[C7H13-2H]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H7O2+H]+H+;111.0441:[C6H9O2-2H]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA LUKBVAKONHBHSB 345.3453308576282 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.0858_168.6;95.0854_62.4;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0117038 0.41777215803020085
0.8883573618153976 InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 708.0;796.0;820.0;708.0;720.0;796.0;348.0;908.0;708.0;796.0;720.0;696.0;348.0;460.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C]([C][C][C][C])[C];95.0491:[C][C][C][C][C][C]=O;97.0638:[C][C][C][C][C][C]=O;97.1011:[C]([C][C][C][C])[C][C];98.1049:[C]([C][C][C][C])[C][C];101.0595:[C]([C])[C]C(=O)O[C];123.0796:[C]([C][C][C][C][C]=O)[C][C];125.0958:[C]([C][C][C][C][C]=O)[C][C];126.0989:[C]([C][C][C][C][C]=O)[C][C];151.0764:[C]([C][C][C][C][C]=O)[C][C][C]=O;153.0905:[C]([C][C][C][C][C]=O)[C][C][C]=O;157.1214:[C]([C][C][C][C]C(=O)O[C])[C][C];171.1012:[C]([C][C][C][C]C(=O)[O])[C][C][C]=O;203.1271:[C]([C][C][C][C]C(=O)O[C])[C][C]C(=O)[O] 216.13615912 CNP0189349 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;83.048:[C5H7O]+;83.0858:[C6H12-H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H14-H]+;98.1049:[C7H14]+;101.0595:[C5H9O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;157.1214:[C9H17O2]+;171.1012:[C9H14O3]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA DRUKNYVQGHETPO 345.07619507440546 55.0175_30.0;55.0543_118.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;151.0764_27.5;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0189349 1.0
0.8880602714696384 InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13) 708.0;696.0;896.0;820.0;708.0;696.0;348.0;908.0;708.0;360.0;796.0;696.0;348.0;448.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C][C][C])[C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C]([C][C][C])[C][C];95.0491:[C]([C][C])[C][C][C]=O;97.0638:[C]([C][C])[C][C][C]=O;97.1011:[C]([C][C][C][C])[C][C];98.1049:[C]([C][C][C][C])[C][C];101.0595:[C]([C])[C][C]C(=O)[O];123.0796:[C]([C][C][C][C])[C][C][C]=O;125.0958:[C]([C][C][C][C])[C][C][C]=O;126.0989:[C]([C][C][C][C][C]=O)[C][C];153.0905:[C]([C][C][C][C][C]=O)[C][C][C]=O;157.1214:[C]([C])OC([C][C][C][C][C][C])=O;171.1012:[C]([C][C][C][C][C]=O)[C][C]C(=O)[O];203.1271:[C]([C][C][C][C]C(=O)O[C])[C][C]C(=O)[O] 216.13615912 CNP0155089 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H7O]+;83.0858:[C6H11]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H14-H]+;98.1049:[C7H14]+;101.0595:[C5H9O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H14O]+;153.0905:[C9H14O2-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA MTRYLAXNDGUFAK 344.9607924104387 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0155089 0.8719392540024208
0.8838953501501905 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3 808.0;796.0;708.0;1256.0;1168.0;1068.0;1056.0;1244.0;1068.0;1056.0;1168.0;1168.0;1068.0;796.0;1068.0;1168.0;708.0;448.0;1156.0;1268.0;1068.0;1068.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])([C][C])[C]=O;83.0858:[C]([C])[C][C][C][C];95.0491:[C]([C])[C][C]([C])[C]=O;95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C]([C])[C]=O;97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])([C]([C])[O])[C]=O;111.0441:[C]([C])[C][C][C]O[C]=O;123.0796:[C]([C])[C][C][C][C][C][C][O];125.0958:[C]([C])[C][C][C][C][C][C][O];126.0989:[C]([C])[C][C][C][C][C][C][O];129.0541:[C]1[C][C]OC([C][C]1[O])=O;141.0533:[C]1[C][C]([C])OC([C][C]1[O])=O;151.0764:[C]([C])[C][C][C]([C])OC([C][C])=O;153.0905:[C]([C])[C][C][C]([C])OC([C][C])=O;155.0697:[C]([C])C(=O)O[C]([C])[C][C]([C])[O];157.1214:[C]([C][C][C][C]([C])[O])[C]([C][C])[O];171.1012:[C]([C])[C]([C][C]([C])OC([C][C])=O)[O];203.1271:[C]1[C][C]([C][C]([C])[O])OC([C]([C])[C]1[O])=O 216.13615912 CNP0208171 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H6O]+H+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;95.0854:[C7H12-H]+;97.0638:[C6H8O]+H+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA IQBNPOCCTRIDCK 343.3429578953261 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0208171 0.5806437174457953
0.8582012717191452 InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3 696.0;1068.0;796.0;808.0;1244.0;1156.0;696.0;708.0;796.0;1156.0;1244.0;796.0;1056.0;1156.0;1044.0;448.0;1256.0;1068.0;1168.0;1144.0;796.0 2 55.0175:[C]([C])[C][O];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C][C]([C])[O];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0441:[C]([C])[C][C]([C][C]=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C]([C][C])[O];129.0541:[C]1[C]OC([C]1[C]([C])[O])=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C])[C][C][C][C][C]C(=O)O[C];155.0697:[C]([C])[C][C]([C]1[C][C]OC1=O)[O];157.1214:[C]([C])[C][C][C][C]([C][C][C][O])[O];171.1012:[C]([C])[C][C][C][C]([C]C(=O)O[C])[O];203.1271:[C]([C])[C][C][C]([C]1[C]([C][O])[C]OC1=O)[O] 216.13615912 CNP0316277 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H11O]+;125.0958:[C8H11O+H]+H+;126.0989:[C8H15O-H]+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H18O2-H]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA ONFPUQOPHZOEKF 333.3622730920736 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 21 53 715 715_CNP0316277 0.5812781949859588
0.8364663001414662 InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3 696.0;1068.0;796.0;808.0;1156.0;708.0;708.0;796.0;1156.0;1244.0;796.0;1056.0;1156.0;1044.0;448.0;1068.0;1168.0;1144.0;796.0 2 55.0175:[C]([C])[C][O];55.0543:[C][C][C][C];81.0694:[C]([C][C]([C])[C])[C];83.0858:[C]([C][C]([C])[C])[C];95.0854:[C]([C][C]([C])[C])[C][C];97.0638:[C]([C][C][C])[C]([C])[O];97.1011:[C]([C][C]([C])[C])[C][C];98.1049:[C]([C][C]([C])[C])[C][C];101.0595:[C]([C][O])[C][C]([C])[O];123.0796:[C]([C][C]([C])[C])[C][C][C]=O;125.0958:[C]([C][C]([C])[C])[C][C][C]=O;126.0989:[C]([C][C]([C])[C])[C]([C][C])[O];129.0541:[C]1[C]OC([C]1[C]([C])[O])=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C][C]([C])[C])[C][C]C(=O)O[C];155.0697:[C]([C])[C]([C]1[C]([C])[C]OC1=O)[O];157.1214:[C]([C][C]([C])[C])[C]([C][C][C][O])[O];171.1012:[C]([C][C]([C])[C])[C]([C]C(=O)O[C])[O];203.1271:[C]([C][C][C])[C]([C]1[C]([C][O])[C]OC1=O)[O] 216.13615912 CNP0377383 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;123.0796:[C8H11O]+;125.0958:[C8H11O+H]+H+;126.0989:[C8H15O-H]+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H18O2-H]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA XFLPHFRVXZHTDQ 324.9194756161245 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0377383 0.5769490188098619
0.8270525015147783 InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14) 708.0;1244.0;1044.0;1156.0;896.0;796.0;1256.0;1056.0;348.0;1156.0;796.0;808.0;696.0;448.0;1068.0;908.0;708.0;708.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C][C])[C]([C])[C];83.048:[C]1([C])[C][C]O[C]1;83.0858:[C]([C][C])[C]([C])[C];95.0491:[C]([C][C][C]=O)[C][C];97.0638:[C]([C])[C]1[C][C]O[C]1;101.0595:[C]([C][C]C(=O)[O])[C];111.0441:[C]([C][C][C]=O)[C][C][O];123.0796:[C]([C])[C][C]1[C][C]([C])[C]O1;125.0958:[C]([C])[C][C]1[C][C]([C])[C]O1;126.0989:[C]([C])[C][C]1[C][C]([C])[C]O1;129.0541:[C]([C][C]C(=O)[O])[C][C][O];141.0533:[C]([C][C]C(=O)[O])[C][C]O[C];153.0905:[C]([C][C])[C]1[C][C]([C]([C])[O])O[C]1;155.0697:[C]([C][C]C(=O)[O])[C][C][C][C][O];157.1214:[C]([C])[C]([C]1[C][C]([C][C])[C]O1)[O];171.1012:[C]([C][C]C(=O)[O])[C]1[C][C]([C])O[C]1;203.1271:[C]([C][C]C(=O)[O])[C]1[C][C]([C]([C])[O])O[C]1 216.13615912 CNP0163162 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H10O-H]+;101.0595:[C5H8O2]+H+;111.0441:[C6H7O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H11O3-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KOGNSOVIFNEWCD 321.26275147455186 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0163162 0.6070237819100494
0.8011088975900361 InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3 1068.0;1244.0;808.0;1268.0;1244.0;820.0;808.0;920.0;1256.0;360.0;1056.0;448.0;1156.0;908.0;708.0;708.0;796.0 2 55.0175:[C]([C])([C])[O];55.0543:[C]([C])([C])[C];83.048:[C]([C])O[C]([C])[C];97.0638:[C]([C])([C])[C][C]([C])[O];101.0595:[C]([C]C([C])([C])[O])[O];111.0441:[C]([C])OC([C][C][C])=O;123.0796:[C]1[C][C]([C])[C]C([C])([C])O1;125.0958:[C]1[C][C]([C])[C]C([C])([C])O1;126.0989:[C]1[C][C]([C])[C]C([C])([C])O1;129.0541:[C]([C])OC([C][C]([C])[O])=O;141.0533:[C]([C])OC([C][C][C][C][O])=O;151.0764:[C]([C])OC([C][C][C][C]([C])[C])=O;153.0905:[C]1[C][C]([C][C]=O)[C]C([C])([C])O1;155.0697:[C]1[C]C([C][C]=O)([C][C]([C])O1)[O];157.1214:[C]1[C][C]([C][C]=O)[C]C([C])([C])O1;171.1012:[C]1[C]C([C][C]=O)([C]C([C])([C])O1)[O];203.1271:[C]1[C]C([C]C(=O)O[C])([C]C([C])([C])O1)[O] 216.13615912 CNP0367591 C11H20O4 55.0175:[C3H5O-2H]+;55.0543:[C4H8-H]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H9O3]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H14O2-H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H14O2+2H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA XVUNXYZHZYCXHC 311.1851402409684 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0367591 0.5083070891406047
0.7914967532126638 InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15) 1156.0;1056.0;796.0;1144.0;896.0;1044.0;708.0;1044.0;696.0;1156.0;1044.0;1044.0;696.0;448.0;1144.0;1056.0;1156.0;1056.0;796.0;1256.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])([C])[C];81.0694:[C]([C])([C])[C][C][C];83.048:[C]([C])([C][C])[C][O];83.0858:[C]([C])([C])[C][C][C];95.0491:[C]([C])([C])[C][C][C]=O;97.0638:[C]([C])([C])[C]([C])[C][O];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])([C])[C][C][C][C][C];111.0441:[C]([C])([C][C]C(=O)[O])[C];125.0958:[C]([C])([C])[C][C]([C][C][C])[O];126.0989:[C]([C])([C])[C][C]([C][C][C])[O];129.0541:[C]([C])([C][C]C(=O)[O])[C][O];136.0827:[C]([C])([C])[C][C]([C][C][C])[C]=O;141.0533:[C]([C])([C][C]C(=O)[O])[C][C][O];153.0905:[C]([C])[C]1[C][C][C]([C])[C]([C]1[O])[O];155.0697:[C]1([C])[C][C]([C][C]([C]1)[O])C(=O)[O];157.1214:[C]([C])([C])[C][C]([C][C][C])C(=O)[O];171.1012:[C]([C])[C]([C]([C][C][C])C(=O)[O])[C][O];203.1271:[C]([C])[C]1[C]([C][C]([C])[C]([C]1[O])[O])C(=O)[O] 216.13615912 CNP0328756 C11H20O4 55.0175:[C3H2O]+H+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H7O]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H8O2]+H+;109.101:[C8H14-H]+;111.0441:[C6H7O2]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H10O3-H]+;136.0827:[C9H14O-2H]+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA JHSRSEOMALBHGQ 307.4513700817712 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;109.101_93.7;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 20 53 715 715_CNP0328756 0.5250014728826706
0.7870576817694518 InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3 796.0;1168.0;1068.0;908.0;1056.0;708.0;796.0;1168.0;1168.0;1056.0;348.0;808.0;448.0;796.0;1168.0;1068.0;1168.0;808.0 2 55.0175:[C][C][C][O];55.0543:[C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;95.0491:[C][C][C]1[C][C][C]O1;97.0638:[C]1([C][C]([C])O[C]1)[C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]12[C][C]O[C]1O[C][C]2;123.0796:[C]([C])[C][C]1[C][C]([C])[C]O1;125.0958:[C]([C])[C][C]1[C][C]([C])[C]O1;126.0989:[C]([C])[C][C]1[C][C]([C])[C]O1;129.0541:[C]([C][C]1[C][C][C](O1)[O])[O];141.0533:[C]12[C][C]O[C]1O[C]([C]2)[C][O];151.0764:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;153.0905:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;155.0697:[C]12[C][C]O[C]1O[C]([C]2)[C]([C])[O];157.1214:[C]([C])[C]([C]1[C][C]([C][C])[C]O1)[O];171.1012:[C]([C])[C]([C]1[C][C]2[C][C]O[C]2O1)[O];203.1271:[C]([C][C]1[C][C]2[C][C]([C]([C])[O])O[C]2O1)[O] 216.13615912 CNP0249063 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H7O]+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H10O2-H]+;111.0441:[C6H8O2-H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA PYTGTFSBNRHFEC 305.7270438712508 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 18 53 715 715_CNP0249063 0.3914920520709388
0.7665937769538227 InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3 1056.0;1168.0;808.0;1268.0;1256.0;1068.0;1168.0;908.0;708.0;1168.0;696.0;1268.0;1068.0;796.0;708.0;448.0;1168.0;1539.0;1439.0;796.0 2 55.0175:[C]([C][C])=O;55.0543:[C]([C])[C][C];79.054:[C]([C])[C][C][C][C];81.0694:[C]([C])[C][C][C][C];83.048:C([C])([C][C][C])=O;83.0858:[C]([C])[C][C][C][C];95.0491:[C]([C])[C][C]([C][C])[O];97.0638:[C]([C])[C][C]([C][C])[O];101.0595:C([C])([C][C][C][O])=O;111.0441:C([C])([C][C][C]([C])[O])=O;125.0958:[C]([C])[C][C]O[C][C][C][C];126.0989:[C]([C])[C][C]O[C][C][C][C];129.0541:[C]1([C])[C][C]([C]([C]O1)[O])[O];141.0533:C([C])([C][C]([C]([C][C])[O])[O])=O;151.0764:[C]([C])[C][C]O[C]([C]C([C])=O)[C];153.0905:[C]([C])[C][C]1[C][C][C]([C]([C])O1)[O];155.0697:C([C])([C][C]1[C]([C][C][C]O1)[O])=O;157.1214:[C]([C])[C][C]([C])O[C][C]C([C])=O;171.1012:[C]([C])[C][C]O[C]([C]C([C])=O)[C][O];203.1271:[C]([C])[C]1[C][C]([C]([C]([C]C([C])=O)O1)[O])[O] 216.13615912 CNP0258901 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;79.054:[C6H9-2H]+;81.0694:[C6H9]+;83.048:[C5H5O+H]+H+;83.0858:[C6H9+H]+H+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VNJOJEJARUEZQD 297.77798337637137 55.0175_30.0;55.0543_118.6;79.054_137.4;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 20 53 715 715_CNP0258901 0.4719159280505661
0.7526162608957306 InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3 1144.0;1056.0;1056.0;796.0;696.0;908.0;796.0;808.0;1268.0;1068.0;348.0;896.0;448.0;1156.0;1056.0;1044.0 2 55.0175:[C][C][C]=O;55.0543:[C]([C])[C][C];83.048:[C][C][C]([C])[C][O];95.0491:[C]([C])([C][C]=O)[C][C];97.0638:[C]([C])([C][C]=O)[C][C];101.0595:[C]1[C]C(=O)O[C]1[C];125.0958:[C]([C][C]([C])[C]([C])[C][C])[O];126.0989:[C]([C][C]([C])[C]([C])[C][C])[O];129.0541:[C]([C])([C][O])[C]([C])O[C]=O;141.0533:[C]([C][C]([C])[C]([C])O[C]=O)[O];151.0764:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C];153.0905:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C];155.0697:[C]1[C]C(=O)OC1([C])[C]([C])[C][O];157.1214:[C]([C]C([C])([C][O])[C]([C])[C][C])[O];171.1012:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C][O];203.1271:[C]([C]C([C])([C][O])C1([C])[C][C]C(=O)O1)[O] 216.13615912 CNP0110341 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;101.0595:[C5H6O2+2H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H9O3]+;141.0533:[C7H10O3-H]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;157.1214:[C9H18O2-H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA WYLQQPWYPVPOEP 292.3485151631951 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 16 53 715 715_CNP0110341 0.5044937905111226
0.7371849318924916 InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3 808.0;708.0;1256.0;1244.0;1056.0;1268.0;1068.0;1256.0;808.0;1168.0;1268.0;1056.0;448.0;708.0;1168.0;1068.0;348.0 2 55.0175:[C]([C])[C]=O;83.048:[C]([C])[C]([C][C])[O];93.0697:[C]([C])[C]([C])[C][C][C];95.0854:[C]([C])[C]([C])[C][C][C];97.0638:[C]([C])([C])[C]([C][C])[O];97.1011:[C]([C])[C]([C])[C][C][C];98.1049:[C]([C])[C]([C])[C][C][C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]1([C])[C][C]([C])OC1=O;125.0958:[C]([C])[C]([C])[C][C]([C])[C][O];126.0989:[C]([C])[C]([C])[C][C]([C])[C][O];129.0541:[C]1([C])[C]([C]([C])OC1=O)[O];141.0533:[C]1([C])[C](C([C])([C])OC1=O)[O];155.0697:[C]([C])[C]([C]([C])OC([C][C])=O)[O];157.1214:[C]([C])([C])[C]([C]([C])[C]([C][C])[O])[O];171.1012:[C]([C])[C]C1([C])[C]([C]([C])C(=O)O1)[O];203.1271:[C]([C])([C])[C](C1([C])[C]([C]([C])C(=O)O1)[O])[O] 216.13615912 CNP0242414 C11H20O4 55.0175:[C3H4O-H]+;83.048:[C5H9O-2H]+;93.0697:[C7H11-2H]+;95.0854:[C7H11]+;97.0638:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;98.1049:[C7H11+2H]+H+;101.0595:[C5H9O2]+;111.0441:[C6H6O2]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H9O3]+;141.0533:[C7H9O3]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA ZLPYRTWWIYGUAW 286.35432349409336 55.0175_30.0;83.048_32.5;93.0697_87.4;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0242414 0.5068714653013537
0.7044603844102251 InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 1291.0;808.0;808.0;1291.0;1303.0;808.0;1203.0;1291.0;360.0;348.0;448.0;1303.0;1291.0;1191.0;360.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];83.048:[C]([C])O[C][C][C];97.0638:[C]([C][C]([C])[C])O[C];101.0595:[C]([C])OC([C][C])=O;111.0441:[C]([C])O[C][C][C][C]=O;125.0958:[C]([C])[C]O[C][C][C]([C])[C];126.0989:[C]([C])[C]O[C][C][C]([C])[C];129.0541:[C]([C])OC([C][C][C]=O)=O;141.0533:[C]([C])O[C][C][C]C(=O)O[C];153.0905:[C]([C][C])C(=O)O[C][C][C]([C])[C];155.0697:[C]([C][C]=O)C(=O)O[C][C][C][C];157.1214:[C]([C][C])C(=O)O[C][C][C]([C])[C];171.1012:[C]([C][C]=O)C(=O)O[C][C][C]([C])[C];203.1271:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C] 216.13615912 CNP0376827 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H8-H]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0441:[C6H9O2-2H]+;125.0958:[C8H15O-2H]+;126.0989:[C8H15O-H]+;129.0541:[C6H9O3]+;141.0533:[C7H11O3-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA GCXHTVAWZRIFAV 273.64270222983595 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 15 53 715 715_CNP0376827 0.39202708694150795
0.6671995483476869 InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3 808.0;796.0;708.0;896.0;796.0;360.0;1291.0;808.0;796.0;448.0;448.0;808.0;708.0 2 55.0175:[C]([C])=[C][O];55.0543:[C]([C][C])=[C];83.048:[C]([C])[C]([C][C])[O];95.0491:[C]([C][C])=[C]O[C][C];97.0638:[C]([C][C][C][C][O])=[C];101.0595:[C]([C])=[C]OC([C])=O;125.0958:[C]([C])[C]([C][C][C][C]=[C])[O];126.0989:[C]([C])[C]([C][C][C][C]=[C])[O];141.0533:[C]([C][C][C][C][O])=[C]O[C]=O;155.0697:[C]([C][C][C][C][O])=[C]OC([C])=O;157.1214:[C]([C])[C]([C]([C][C][C]=[C])[C][O])[O];171.1012:[C]([C][C][C][C]([C])[O])=[C]OC([C])=O;203.1271:[C]([C][C][C]([C][O])[C]([C])[O])=[C]OC([C])=O 216.13615912 CNP0395608 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H10O-H]+;101.0595:[C5H7O2+H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;141.0533:[C7H10O3-H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KZMAIIYNWRYNIE 259.1689914390835 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;141.0533_41.8;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0395608 0.3554188587917709
0.6226060515145423 InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3 708.0;796.0;1056.0;1168.0;796.0;1268.0;796.0;1068.0;348.0;1168.0;796.0;348.0;708.0;448.0;1168.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];81.0694:[C][C][C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;83.0858:[C][C][C][C][C][C];95.0491:[C]([C])[C][C]([C])[C]=O;97.0638:[C]1[C][C]O[C]1[C][C];101.0595:[C]([C])([C])C(=O)O[C];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];129.0541:[C]([C])([C]([C])[O])C(=O)O[C];141.0533:[C]1[C][C]O[C]1[C]C(=O)O[C];153.0905:[C]([C][C][C])[C][C]([C])C(=O)O[C];155.0697:[C]1[C][C]([C])O[C]1[C]C(=O)O[C];157.1214:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];171.1012:[C]1[C][C]([C])O[C]1[C]([C])C(=O)O[C];203.1271:[C]1[C][C]([C][C][O])O[C]1[C]([C])C(=O)O[C] 216.13615912 CNP0190787 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H10O-H]+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA CEDXFNKFNJLPRR 241.8469599305049 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 16 53 715 715_CNP0190787 0.554563666926768
0.6028260696145665 InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3 796.0;1256.0;1068.0;908.0;708.0;1056.0;796.0;1056.0;1168.0;1056.0;348.0;808.0;448.0;796.0;808.0 2 55.0175:[C]([C])([C])[O];55.0543:[C][C][C][C];83.048:[C]1([C])[C]O[C][C]1;95.0491:[C][C][C]1[C]O[C][C]1;97.0638:[C]1([C])[C]O[C][C]1[C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]1[C]O[C]2[C]1[C][C]O2;129.0541:[C]([C][C]1[C]O[C]([C]1)[O])[O];141.0533:[C]1[C]O[C]2[C]1[C][C]([C][O])O2;151.0764:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;153.0905:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;155.0697:[C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2;157.1214:[C]([C])[C]([C][C][C][C][C][C][O])[O];171.1012:[C]([C])[C]([C]1[C][C]2[C][C]O[C]2O1)[O];203.1271:[C]([C][C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2)[O] 216.13615912 CNP0368019 C11H20O4 55.0175:[C3H5O-2H]+;55.0543:[C4H6]+H+;83.048:[C5H7O]+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H10O2-H]+;111.0441:[C6H8O2-H]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VXIIRJCZVXPOSH 234.1635645019627 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 15 53 715 715_CNP0368019 0.3594085340400992
0.5982513356070727 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3 796.0;708.0;808.0;908.0;796.0;708.0;796.0;708.0;1191.0;348.0;1191.0;448.0;696.0;348.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C][C][C]([C])[C][C];83.048:[C]([C][C][C])[C]=O;83.0858:[C][C][C]([C])[C][C];101.0595:C(=[C])([C][O])[C]([C])[O];111.0441:[C]([C])C([C]([C]=[C])[O])=O;129.0541:C(=[C])([C][O])[C](C([C])=O)[O];151.0764:[C]([C][C][C])C([C](C(=[C])[C])[O])=O;153.0905:[C]([C][C][C])C([C](C(=[C])[C])[O])=O;155.0697:[C]([C][C])C([C](C(=[C])[C][O])[O])=O;157.1214:[C]([C][C][C])[C][C](C(=[C])[C][O])[O];171.1012:[C]([C][C][C])C([C](C(=[C])[C][O])[O])=O;203.1271:[C]([C][C][C]([C])[O])C([C](C(=[C])[C][O])[O])=O 216.13615912 CNP0110338 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H8O-H]+;83.0858:[C6H11]+;101.0595:[C5H7O2+H]+H+;111.0441:[C6H7O2]+;129.0541:[C6H9O3]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA HFSHGXIPMHQUFT 232.386541118538 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;101.0595_41.2;111.0441_28.1;129.0541_28.1;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 14 53 715 715_CNP0110338 0.4145514459289983
0.5950969455812714 InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3 808.0;796.0;708.0;908.0;1056.0;1268.0;908.0;808.0;448.0;448.0;1168.0;1068.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C][C][O];95.0491:[C]([C])[C][C]([C])[C]=O;97.0638:[C]([C])[C][C][C]([C])[O];101.0595:[C]1([C])[C]([C])OC1=O;125.0958:[C]([C])[C][C][C]([C][C][C])[O];126.0989:[C]([C])[C][C][C]([C][C][C])[O];129.0541:[C]([C][C][O])[C]1[C]C(=O)O1;141.0533:[C]([C][C]([C])[O])[C]1[C]C(=O)O1;157.1214:[C]([C][C]([C][C]([C])[O])[O])[C][C][C];171.1012:[C]([C][C]([C][C])[O])[C]1[C]([C])C(=O)O1;203.1271:[C]([C][C]([C][C]([C])[O])[O])[C]1[C]([C])C(=O)O1 216.13615912 CNP0246150 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H7O2+H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VPQIWJPLJXTRDO 231.16124040660404 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;157.1214_74.9;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0246150 0.5608998176208079
0.5819091047827815 InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) 708.0;696.0;896.0;708.0;696.0;348.0;908.0;896.0;708.0;696.0;696.0;348.0;896.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C][C][C][C][C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C][C][C][C][C][C];95.0491:[C]([C])[C][C][C][C]=O;95.0854:[C]([C][C][C][C][C])[C];97.0638:[C]([C])[C][C][C][C]=O;97.1011:[C]([C][C][C][C][C])[C];98.1049:[C]([C][C][C][C][C])[C];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C][C][C][C][C])[C][C];123.0796:[C]([C][C][C][C][C][C]=O)[C];125.0958:[C]([C][C][C][C][C][C]=O)[C];126.0989:[C]([C][C][C][C][C][C]=O)[C];157.1214:[C]([C][C][C][C][C]C(=O)[O])[C][C] 216.13615912 CNP0292095 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H7O]+;83.0858:[C6H11]+;95.0491:[C6H9O-2H]+;95.0854:[C7H13-2H]+;97.0638:[C6H9O]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H9O2]+;109.101:[C8H15-2H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;157.1214:[C9H17O2]+ UHFFFAOYSA LWBHHRRTOZQPDM 226.0385160170744 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;123.0796_31.2;125.0958_999.0;126.0989_51.2;157.1214_74.9 16 53 715 715_CNP0292095 0.6774461091739535
0.5483821595197651 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3 796.0;708.0;808.0;1072.0;796.0;708.0;796.0;972.0;348.0;1172.0;448.0;696.0;348.0 2 55.0175:[C]([C])=[C][O];55.0543:[C]([C])[C][C];81.0694:[C][C][C]([C])[C][C];83.048:[C]([C][C][C])=[C][O];83.0858:[C][C][C]([C])[C][C];101.0595:C(=[C])([C])[C]([C][O])[O];111.0441:[C]([C])=C([C]([C]=[C])[O])[O];129.0541:C(=[C])([C][O])[C](C(=[C])[O])[O];151.0764:[C]([C][C][C])=C([C](C(=[C])[C])[O])[O];153.0905:[C]([C][C][C])=C([C](C(=[C])[C])[O])[O];155.0697:[C]([C][C])=C([C](C(=[C])[C][O])[O])[O];171.1012:[C]([C][C][C])=C([C](C(=[C])[C][O])[O])[O];203.1271:[C]([C][C][C]([C])[O])=C([C](C(=[C])[C][O])[O])[O] 216.13615912 CNP0340407 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;101.0595:[C5H6O2+2H]+H+;111.0441:[C6H7O2]+;129.0541:[C6H9O3]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA WUBSKIYGOIMYLM 213.01520895494005 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;101.0595_41.2;111.0441_28.1;129.0541_28.1;151.0764_27.5;153.0905_162.3;155.0697_29.3;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0340407 0.312513444249023
0.3817727046927843 InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 348.0;808.0;1303.0;1103.0;448.0;1291.0;1291.0;708.0;1291.0;1091.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C]O[C];97.0638:[C]([C])[C][C]O[C][C];101.0595:[C]([C])[C][C]O[C]=O;129.0541:[C]([C])C(=O)O[C]([C])[C]=O;141.0533:[C]([C])[C][C]O[C]([C])C(=O)[O];155.0697:[C]([C])[C][C]O[C]([C])C(=O)O[C];171.1012:[C]([C])[C][C]O[C]([C])C(=O)O[C][C];203.1271:[C]([C])[C]C(=O)O[C]([C])C(=O)O[C][C][C] 216.13615912 CNP0196051 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;129.0541:[C6H8O3]+H+;141.0533:[C7H11O3-2H]+;155.0697:[C8H13O3-2H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA NORZZKKLCYMBBF 148.29693317274112 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;129.0541_28.1;141.0533_41.8;155.0697_29.3;171.1012_42.5;203.1271_212.3 10 53 715 715_CNP0196051 0.30694358284404677
0.3042314930823327 InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 348.0;1303.0;448.0;1291.0;708.0;1291.0 2 83.048:C([C])([C])([C])O[C];97.0638:[C]([C])OC([C])([C])[C];101.0595:C([C])([C])([C])O[C]=O;129.0541:C([C][C]=O)(=O)O[C]([C])[C];141.0533:[C]([C]C(=O)OC([C])([C])[C])[O];203.1271:C([C]C(=O)OC([C])([C])[C])(=O)O[C]([C])[C] 216.13615912 CNP0255762 C11H20O4 83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;129.0541:[C6H8O3]+H+;141.0533:[C7H11O3-2H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA CLPHAYNBNTVRDI 118.17659262722736 83.048_32.5;97.0638_28.7;101.0595_41.2;129.0541_28.1;141.0533_41.8;203.1271_212.3 6 53 715 715_CNP0255762 0.28195489314985955
1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1060.0;2032.0;960.0;960.0;1572.0;1584.0;1324.0;1684.0;2132.0;2284.0;2120.0;1684.0;1672.0;1584.0;1224.0;1784.0;2384.0;1729.0;796.0;1529.0;2032.0;1224.0;2032.0;2284.0;1224.0;708.0;808.0;1529.0;1729.0;2032.0;1584.0;1784.0 2 104.9871:[c]([c])c([c][c])oc=O;107.002:[c]([c][c])[c][c]oc=O;118.9688:c1([c])[c]oc([c]c1[O-])=O;119.0011:[c]1[c][c][c]c([c]1)oc=O;120.9803:c1([c])[c]oc([c]c1[O-])=O;124.9748:[c]([c]c([c]N(=O)=O)[O-])o;125.0134:c([c])([c])c([c]N(=O)=O)[O-];129.9795:[c](c(c(=O)o)N(=O)=O)[O-];131.997:[c](c(c(=O)o)N(=O)=O)[O-];134.9964:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0125:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.0105:[c]([c])[c][c]c([c]N(=O)=O)[O-];138.9908:[c]1[c][c]c(c(=O)o1)N(=O)=O;141.0054:[c]1[c][c]c(c(=O)o1)N(=O)=O;144.9905:[c]([c])c1c([c])c([c]c(=O)o1)[O-];146.9964:[c]1[c][c]c(c([c]1)oc=O)[c][O-];147.9937:[c]([c])[c]c([c])c([c]N(=O)=O)[O-];149.0121:[c]1[c][c]c(c([c]1)oc=O)[c][O-];149.0281:[c]1[c][c]c(c([c]1)oc=O)[c][O-];151.0279:[c]([c][c][c]c([c]N(=O)=O)[O-])[c];151.9872:c1([c])[c]oc(c([c]1)N(=O)=O)=O;152.9687:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];153.0065:c1([c])[c]oc(c([c]1)N(=O)=O)=O;155.0211:[c]([c])c([c]c([c]N(=O)=O)[O-])o;157.0017:[c]([c])oc(c([c][O-])N(=O)=O)=O;162.9919:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;165.0068:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;166.9837:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;167.0228:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;171.0176:[c]([c])[c]oc(c([c][O-])N(=O)=O)=O;181.0102:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-];183.0168:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O;193.0023:[c]([c])c1c([c])c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 104.9871:[C6H3O2-2H]+;107.002:[C6H4O2-H]+;118.9688:[C6HO3-2H]+;119.0011:[C7H4O2-H]+;120.9803:[C6HO3]+;124.9748:[C4NO4-H]+;125.0134:[C5HNO3+H]+H+;129.9795:[C3NO5]+;131.997:[C3NO5+H]+H+;134.9964:[C7H2O3]+H+;137.0125:[C7H2O3+2H]+H+;138.0105:[C6H2NO3+H]+H+;138.9908:[C5NO4]+H+;141.0054:[C5NO4+2H]+H+;144.9905:[C8H3O3-2H]+;146.9964:[C8H4O3-H]+;147.9937:[C7H3NO3-H]+;149.0121:[C8H4O3]+H+;149.0281:[C8H4O3]+H+;151.0279:[C7H4NO3]+H+;151.9872:[C6HNO4]+H+;152.9687:[C5NO5-H]+;153.0065:[C6HNO4+H]+H+;155.0211:[C6H2NO4+2H]+H+;157.0017:[C5HNO5+H]+H+;162.9919:[C7H2NO4-H]+;165.0068:[C7H2NO4]+H+;166.9837:[C6HNO5]+;167.0228:[C7H2NO4+2H]+H+;171.0176:[C6H2NO5+2H]+H+;181.0102:[C7H2NO5]+H+;183.0168:[C7H3NO5+H]+H+;193.0023:[C8H3NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 658.0696321992714 104.9871_45.8;107.002_45.8;118.9688_187.3;119.0011_166.5;120.9803_218.5;124.9748_48.9;125.0134_54.1;129.9795_44.7;131.997_92.6;134.9964_312.2;137.0125_187.3;138.0105_55.2;138.9908_260.2;141.0054_89.5;144.9905_64.5;146.9964_92.6;147.9937_68.7;149.0121_114.5;149.0281_72.8;151.0279_47.9;151.9872_51.0;152.9687_57.2;153.0065_822.1;155.0211_62.4;157.0017_87.4;162.9919_114.5;165.0068_166.5;166.9837_61.4;167.0228_135.3;171.0176_60.4;181.0102_82.2;183.0168_312.2;193.0023_114.5 33 110 1997 1997_CNP0313937 1.0
0.6874345786955709 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 696.0;1423.0;710.0;1018.0;1115.0;1015.0;448.0;713.0;1018.0;1423.0;1423.0;643.0;1115.0;786.0;305.0;1223.0;305.0;948.0;1223.0 2 74.9747:Clc([n])[n];84.9592:Cl[c]nc=[N];97.0649:[C]([C])([C])N=c([n])[n];98.9594:Clc([n])nc=[N];99.9618:Cl[c]nc(=[N])[n];111.0813:[C]([C])([C])N=cn[c][n];116.9856:Clc([n])nc(=[N])[n];119.0011:Clc([n])nc(=[N])[n];124.9748:Clc(n[c]Cl)[n];128.9847:Clc1n[c]nc(=[N])n1;134.9591:Cl[c]nc(Cl)n[c];146.9435:Cl[c]nc(Cl)nc=[N];150.9769:Clc1nc(Cl)n[c]n1;151.9872:Cl[c]nc(=[N])n[c]Cl;155.0211:[C]([C])N=c1n[c]nc(Cl)n1;162.9584:Clc1nc(Cl)nc(=[N])n1;163.9766:Clc1nc(Cl)nc(=[N])n1;176.9712:Clc1nc(Cl)nc(=N[C])n1;193.0023:[C]([C])N=c1nc(Cl)nc(Cl)n1 206.012601616 CNP0229735 C6H8Cl2N4 74.9747:[CHClN2-H]+;84.9592:[C2ClN2-2H]+;97.0649:[C4H8N3-H]+;98.9594:[C2ClN3-2H]+;99.9618:[C2HClN3-2H]+;111.0813:[C5H8N3]+H+;116.9856:[C2HClN4]+H+;119.0011:[C2HClN4+2H]+H+;124.9748:[C2HCl2N2+H]+H+;128.9847:[C3HClN4]+H+;134.9591:[C3Cl2N2]+H+;146.9435:[C3Cl2N3-H]+;150.9769:[C3HCl2N3+H]+H+;151.9872:[C3HCl2N3+2H]+H+;155.0211:[C5H5ClN4-H]+;162.9584:[C3HCl2N4]+;163.9766:[C3HCl2N4]+H+;176.9712:[C4H2Cl2N4]+H+;193.0023:[C5H5Cl2N4+H]+H+ UHFFFAOYSA JDAPQMINSZDTBM 452.3798203632554 74.9747_56.2;84.9592_759.7;97.0649_52.0;98.9594_999.0;99.9618_135.3;111.0813_104.1;116.9856_104.1;119.0011_166.5;124.9748_48.9;128.9847_135.3;134.9591_72.8;146.9435_114.5;150.9769_41.6;151.9872_51.0;155.0211_62.4;162.9584_228.9;163.9766_74.9;176.9712_66.6;193.0023_114.5 19 110 1997 1997_CNP0229735 0.818635583943005
0.5231511111205068 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1560.0;1560.0;1326.0;1760.0;1224.0;1869.0;1969.0;1761.0;1760.0;1760.0;1661.0;1561.0;1660.0;1225.0;1225.0;1869.0;1969.0;1225.0;1688.0;770.0 2 99.9618:[c]([c])[C][P]([O])=O;100.9586:[c]([C][P]([O])=O)[n];104.9871:[c]([C][P]([O])=O)[n];107.002:[c]([C]P([O])[O])[n];115.039:[c]([C])nc(n[c][O])[O];128.9847:[c]([c][c][O])[C][P]([O])=O;129.9795:[c]([c][c][O])[C][P]([O])=O;131.997:[c]([c][c][O])[C][P]([O])=O;134.9964:c([c])([C]P([O])([O])=O)[n];137.0125:[c]([C]P([O])[O])n[c][O];144.9905:c([c])([C][P]([O])=O)n[c][O];146.9964:[c]([C][P]([O])=O)nc([n])[O];147.9937:[c]([c][c][O])[C]P([O])([O])=O;149.0121:[c]([C][P]([O])=O)nc([n])[O];149.0281:c([c])([C]P([O])[O])n[c][O];151.0279:[c]([C]P([O])[O])nc([n])[O];162.9919:c([c])([C]P([O])([O])=O)n[c][O];165.0068:[c]([C]P([O])([O])=O)nc([n])[O];168.9787:c1([c]c(nc(n1)[O])[O])[C]P=O;193.0023:[c]([C]P([O])([O])=O)nc(n[c][O])[O] 206.009257954 CNP0104356 C5H7N2O5P 99.9618:[C3H3O2P-2H]+;100.9586:[C2H2NO2P-2H]+;104.9871:[C2H2NO2P+H]+H+;107.002:[C2H4NO2P+H]+H+;115.039:[C4H4N2O2+2H]+H+;128.9847:[C4H4O3P-2H]+;129.9795:[C4H4O3P-H]+;131.997:[C4H4O3P]+H+;134.9964:[C3H5NO3P]+H+;137.0125:[C3H5NO3P+2H]+H+;144.9905:[C4H4NO3P]+;146.9964:[C3H3N2O3P]+H+;147.9937:[C4H6O4P-H]+;149.0121:[C3H3N2O3P+2H]+H+;149.0281:[C4H6NO3P+H]+H+;151.0279:[C3H5N2O3P+2H]+H+;162.9919:[C4H6NO4P]+;165.0068:[C3H5N2O4P]+H+;168.9787:[C5H3N2O3P-H]+;193.0023:[C4H6N2O5P]+ UHFFFAOYSA IBWBMIQZXYWJBU 344.2698592797121 99.9618_135.3;100.9586_301.8;104.9871_45.8;107.002_45.8;115.039_74.9;128.9847_135.3;129.9795_44.7;131.997_92.6;134.9964_312.2;137.0125_187.3;144.9905_64.5;146.9964_92.6;147.9937_68.7;149.0121_114.5;149.0281_72.8;151.0279_47.9;162.9919_114.5;165.0068_166.5;168.9787_51.0;193.0023_114.5 20 110 1997 1997_CNP0104356 0.7224708900540797
1.0 InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15) 796.0;708.0;1191.0;896.0;348.0;696.0;708.0;696.0;696.0 2 69.0695:[C]([C])[C][C][C];95.0859:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C][C][C]([C])C(=O)[O];111.1167:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C][C][C][O];146.0606:[C]([C][C]([C])C(=O)[O])C(=O)[O];155.0706:[C]([C])[C][C]([C][C][C]=O)C(=O)[O] 216.13615912 CNP0087070 C11H20O4 69.0695:[C5H10-H]+;95.0859:[C7H13-2H]+;97.1013:[C7H13]+;99.0438:[C5H7O2]+;111.1167:[C8H15]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA MZSHZQAODGHFPQ 325.8879545107428 69.0695_527.3;95.0859_222.0;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0087070 1.0
0.9271520145275176 InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3 1068.0;696.0;1156.0;1244.0;348.0;1056.0;696.0;908.0;1056.0 2 95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C][C]([C])[O];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]1([C][C]C(=O)O1)[C];111.1167:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]1([C][C]([C][O])C(=O)O1)[C][O];155.0706:[C]([C])[C][C]([C]1[C][C]OC1=O)[O] 216.13615912 CNP0087258 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;111.1167:[C8H14]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H16O]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA PAJLATPQDCJPHT 302.1476735348872 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0087258 0.9672575978231871
0.926076235070254 InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3 1068.0;696.0;1156.0;1244.0;348.0;1056.0;708.0;908.0;1056.0 2 95.0859:[C]([C][C]([C])[C])[C][C];97.0637:[C]([C][C][C])[C]([C])[O];97.1013:[C]([C][C]([C])[C])[C][C];99.0438:[C]1([C][C]C(=O)O1)[C];111.1167:[C]([C][C]([C])[C])[C][C][C];125.0957:[C]([C][C]([C])[C])[C][C][C]=O;129.1279:[C]([C][C]([C])[C])[C]([C][C])[O];146.0606:[C]1([C][C]([C][O])C(=O)O1)[C][O];155.0706:[C]([C])[C]([C]1[C][C]([C])OC1=O)[O] 216.13615912 CNP0122116 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;111.1167:[C8H14]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H16O]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA OMQVQJDDMZUVNL 301.7970899680548 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0122116 0.9667281334131202
0.7981497595375151 InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3 796.0;808.0;1256.0;1056.0;696.0;1056.0;1156.0;1504.0;1492.0;1068.0 2 69.0695:[C]([C])[C]([C])[C];95.051:[C]1[C][C][C][C]([C]1)[O];97.0637:[C]1[C][C][C][C]([C]1)[O];97.1013:[C]([C])[C]([C][C][C])[C];99.0438:[C]([C])C([C])([C][O])[O];105.0452:[C]([C][C]([O])O[C])[O];107.0861:[C]([C])[C]1[C][C][C][C][C]1;125.0957:[C]([C])[C]1[C][C][C][C]([C]1)[O];146.0606:[C]1([C][C]([O])O[C]([C])[C]1[O])[O];155.0706:[C]([C])[C]1C([C])([C][C][C]([O])O1)[O] 216.13615912 CNP0197820 C11H20O4 69.0695:[C5H10-H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H13]+;99.0438:[C5H8O2-H]+;105.0452:[C4H7O3+H]+H+;107.0861:[C8H11]+;125.0957:[C8H14O-H]+;146.0606:[C6H10O4]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA KLWFGMYQPMZELD 260.107392528922 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;105.0452_260.8;107.0861_233.1;125.0957_999.0;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0197820 0.9002692692891061
0.7904266457557549 InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15) 1044.0;1156.0;1256.0;1156.0;1044.0;1044.0;708.0;796.0;1044.0 2 69.0695:[C]([C])([C])[C][C];95.051:[C]([C])([C])[C][C][C]=O;97.0637:[C]([C])([C])[C]([C])[C][O];99.0438:[C]([C])[C][C]C(=O)[O];111.1167:[C]([C])([C])[C][C][C][C][C];125.0957:[C]([C])([C])[C][C]([C][C][C])[O];129.1279:[C]([C])([C])[C][C]([C][C][C])[O];146.0606:[C]([C][C]C(=O)[O])[C]([C][O])[O];155.0706:[C]1([C])[C][C]([C][C]([C]1)[O])C(=O)[O] 216.13615912 CNP0328756 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H8O2-H]+;111.1167:[C8H14]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA JHSRSEOMALBHGQ 257.59052277613046 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0328756 0.8965756907972451
0.7814584668610997 InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3 708.0;1168.0;1268.0;1068.0;1256.0;796.0;1168.0;1244.0;1044.0;1156.0 2 69.0695:[C]([C])[C]([C])[C];95.0859:[C]([C])[C]([C])[C][C][C];97.0637:[C]([C])([C])[C]([C][C])[O];97.1013:[C]([C])[C]([C])[C][C][C];99.0438:[C]([C])C(=O)O[C][C];105.0452:C([C])([C][O])([C][O])[O];125.0957:[C]([C])[C]([C])[C][C]([C])[C][O];129.1279:[C]([C])[C]([C])[C][C]([C])[C][O];146.0606:[C]1([C]C(=O)OC1([C])[C][O])[O];155.0706:[C]([C])[C]([C]([C])OC([C][C])=O)[O] 216.13615912 CNP0242414 C11H20O4 69.0695:[C5H8]+H+;95.0859:[C7H11]+;97.0637:[C6H11O-2H]+;97.1013:[C7H11+H]+H+;99.0438:[C5H7O2]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H8O4+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA ZLPYRTWWIYGUAW 254.6679013004648 69.0695_527.3;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0242414 0.8952496288828811
0.7739132855260508 InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3 1168.0;1144.0;1156.0;1244.0;348.0;1056.0;696.0;908.0 2 95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C][C]([C])[O];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]1([C])[C]OC([C]1)=O;125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]1([C][O])[C]OC([C]1[C][O])=O;155.0706:[C]([C])[C][C]([C]1[C][C]OC1=O)[O] 216.13615912 CNP0316277 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;125.0957:[C8H11O+H]+H+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA ONFPUQOPHZOEKF 252.20901758877312 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 8 33 846 846_CNP0316277 0.8926660300846949
0.7728375060687871 InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3 1168.0;1144.0;1156.0;1244.0;348.0;1056.0;708.0;908.0 2 95.0859:[C]([C][C]([C])[C])[C][C];97.0637:[C]([C][C][C])[C]([C])[O];97.1013:[C]([C][C]([C])[C])[C][C];99.0438:[C]1([C])[C]OC([C]1)=O;125.0957:[C]([C][C]([C])[C])[C][C][C]=O;129.1279:[C]([C][C]([C])[C])[C]([C][C])[O];146.0606:[C]1([C][O])[C]OC([C]1[C][O])=O;155.0706:[C]([C])[C]([C]1[C]([C])[C]OC1=O)[O] 216.13615912 CNP0377383 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;125.0957:[C8H11O+H]+H+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA XFLPHFRVXZHTDQ 251.8584340219408 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 8 33 846 846_CNP0377383 0.8921365656746274
0.7647301976315759 InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14) 1072.0;1172.0;908.0;348.0;708.0;708.0;696.0 2 95.0859:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C]C(=[C])O[C])[O];125.0957:[C]([C])[C][C][C][C]([C][C])[O];129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]([C]C(=[C]C(=O)[O])O[C])[O];155.0706:[C]([C])[C][C]([C][C]=[C]C(=O)[O])[O] 216.13615912 CNP0117038 C11H20O4 95.0859:[C7H13-2H]+;97.1013:[C7H13]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA LUKBVAKONHBHSB 249.21635985875037 95.0859_222.0;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 7 33 846 846_CNP0117038 0.884619668172109
0.7618128585044722 InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) 696.0;708.0;908.0;1191.0;896.0;708.0;696.0;696.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C][C][C]=O;95.0859:[C]([C][C][C][C][C])[C];97.0637:[C]([C])[C][C][C][C]=O;97.1013:[C]([C][C][C][C][C])[C];111.1167:[C]([C][C][C][C][C])[C][C];125.0957:[C]([C][C][C][C][C][C]=O)[C];129.1279:[C]([C][C][C][C][C][C][O])[C] 216.13615912 CNP0292095 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;95.0859:[C7H13-2H]+;97.0637:[C6H9O]+;97.1013:[C7H13]+;111.1167:[C8H15]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA LWBHHRRTOZQPDM 248.26563417800435 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;111.1167_832.5;125.0957_999.0;129.1279_260.8 8 33 846 846_CNP0292095 0.8833664327274516
0.7391962107586489 InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3 808.0;1268.0;1539.0;1639.0;1268.0;1068.0;708.0;708.0;808.0;1156.0 2 69.0695:[C]([C])[C][C][C];79.0197:C([C])([C][C][C])=O;95.051:[C]([C])[C][C]([C][C])[O];97.0637:[C]([C])[C][C]([C][C])[O];99.0438:C([C])([C][C][C][O])=O;105.0452:[C]([C])([C]([C][O])[O])[O];125.0957:[C]([C])[C][C]O[C][C][C][C];129.1279:[C]([C])[C][C]O[C][C][C][C];146.0606:C([C])([C][C]([C]([C][O])[O])[O])=O;155.0706:C([C])([C][C]1[C]([C][C][C]O1)[O])=O 216.13615912 CNP0258901 C11H20O4 69.0695:[C5H10-H]+;79.0197:[C5H5O-2H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;99.0438:[C5H8O2-H]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H10O4]+;155.0706:[C8H11O3]+ UHFFFAOYSA VNJOJEJARUEZQD 240.895141106228 69.0695_527.3;79.0197_222.0;95.051_294.2;97.0637_255.3;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0258901 0.874012374625591
0.6893603349451459 InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 820.0;1291.0;1191.0;1291.0;360.0;808.0;796.0 2 97.0637:[C]([C][C]([C])[C])O[C];99.0438:[C]([C][C][C])O[C]=O;115.0079:[C]([C]C(=O)[O])C(=O)[O];125.0957:[C]([C])[C]O[C][C][C]([C])[C];129.1279:[C]([C])[C]O[C][C][C]([C])[C];146.0606:[C]([C])OC([C][C]C(=O)[O])=O;155.0706:[C]([C][C]=O)C(=O)O[C][C][C][C] 216.13615912 CNP0376827 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;115.0079:[C4H4O4-H]+;125.0957:[C8H15O-2H]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA GCXHTVAWZRIFAV 224.6542294761141 97.0637_255.3;99.0438_222.0;115.0079_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 7 33 846 846_CNP0376827 0.8484294963740555
0.6289823446946327 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14) 1056.0;708.0;896.0;1168.0;1168.0;696.0;1068.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]1[C][C]O[C]1[C][C];95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]1[C][C]O[C]1[C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C])([C][C])C(=O)[O];125.0957:[C]([C])[C][C][C]1[C][C][C]O1;129.1279:[C]([C])[C]([C][C][C][C][C])[O] 216.13615912 CNP0141293 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H9O-2H]+;95.0859:[C7H12-H]+;97.0637:[C6H9O]+;97.1013:[C7H12]+H+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA HTCUURQJNZBKIA 204.9777697359048 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 8 33 846 846_CNP0141293 0.8210240512877546
0.6198713406680751 InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13) 696.0;708.0;908.0;908.0;708.0;796.0;796.0 2 69.0695:[C]([C][C])[C][C];95.051:[C]([C][C])[C][C][C]=O;97.0637:[C]([C][C])[C][C][C]=O;97.1013:[C]([C][C][C][C])[C][C];99.0438:[C]([C])[C]C(=O)O[C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.1279:[C]([C][C][C][C][C]=O)[C][C] 216.13615912 CNP0155089 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H14-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H14O+2H]+H+ UHFFFAOYSA MTRYLAXNDGUFAK 202.0086032701508 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 7 33 846 846_CNP0155089 0.8157884960702666
0.6058518110949379 InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 796.0;708.0;908.0;1191.0;708.0;796.0;808.0 2 69.0695:[C][C][C][C][C];95.051:[C][C][C][C][C][C]=O;97.0637:[C][C][C][C][C][C]=O;97.1013:[C]([C][C][C][C])[C][C];99.0438:[C]([C])[C][C]C(=O)[O];125.0957:[C]([C][C][C][C][C]=O)[C][C];129.1279:[C]([C][C][C][C][C]O[C])[C] 216.13615912 CNP0189349 C11H20O4 69.0695:[C5H10-H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H14-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA DRUKNYVQGHETPO 197.43980745435823 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 7 33 846 846_CNP0189349 0.808378273294674
0.6024178803616808 InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3 708.0;1168.0;1256.0;1056.0;808.0;1056.0 2 97.0637:[C]([C])([C])[C][C]([C])[O];99.0438:[C]([C]C([C])([C])[O])=O;125.0957:[C]1[C][C]([C])[C]C([C])([C])O1;129.1279:[C][C]C([C])([C][C]([C])[C])[O];146.0606:[C]([C][C]([C]C(=O)O[C])[O])[O];155.0706:[C]1[C]C([C][C]=O)([C][C]([C])O1)[O] 216.13615912 CNP0367591 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H7O2]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA XVUNXYZHZYCXHC 196.3207307917655 97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 6 33 846 846_CNP0367591 0.8059090819888871
0.5980924225413178 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3 1056.0;1068.0;1168.0;1168.0;1068.0;1068.0;1244.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C])([C]([C])[O])[C]=O;125.0957:[C]([C])[C][C][C][C][C][C][O];155.0706:[C]([C])C(=O)O[C]([C])[C][C]([C])[O] 216.13615912 CNP0208171 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;95.0859:[C7H12-H]+;97.0637:[C6H8O]+H+;97.1013:[C7H12]+H+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA IQBNPOCCTRIDCK 194.9111161903649 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;155.0706_238.7 8 33 846 846_CNP0208171 0.8069306435083194
0.5975365811008342 InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3 1068.0;1068.0;1168.0;1628.0;1056.0;796.0;1056.0;1504.0 2 69.0695:[C]([C])[C][C][C];95.051:[C][C][C]1[C][C][C]O1;97.0637:[C]1([C][C]([C])O[C]1)[C];99.0438:[C]1[C][C]([C])O[C]1[O];105.0452:[C]([C][C]O[C][O])[O];125.0957:[C]([C])[C][C]1[C][C]([C])[C]O1;129.1279:[C]([C])[C]([C][C][C]([C])[C])[O];155.0706:[C]12[C][C]O[C]1O[C]([C]2)[C]([C])[O] 216.13615912 CNP0249063 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H7O2]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H14O+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA PYTGTFSBNRHFEC 194.7299741602934 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;155.0706_238.7 8 33 846 846_CNP0249063 0.8010146204171698
0.5913853001469701 InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3 808.0;908.0;1291.0;808.0;796.0;348.0 2 95.051:[C]([C][C])=[C]O[C][C];97.0637:[C]([C][C][C][C][O])=[C];99.0438:[C]([C])=[C]OC([C])=O;125.0957:[C]([C])[C]([C][C][C][C]=[C])[O];129.1279:[C]([C])[C]([C][C][C][C]=[C])[O];155.0706:[C]([C][C][C][C][O])=[C]OC([C])=O 216.13615912 CNP0395608 C11H20O4 95.051:[C6H9O-2H]+;97.0637:[C6H10O-H]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA KZMAIIYNWRYNIE 192.72534579261773 95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 6 33 846 846_CNP0395608 0.7981765716930338
0.5877452650844678 InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14) 1044.0;708.0;1156.0;1156.0;796.0;1256.0;796.0 2 69.0695:[C]([C][C])[C][C];95.051:[C]([C][C][C]=O)[C][C];97.0637:[C]([C])[C]1[C][C]O[C]1;99.0438:[C]([C][C]C(=O)[O])[C];125.0957:[C]([C])[C][C]1[C][C]([C])[C]O1;129.1279:[C]([C])[C]([C][C][C][C][C])[O];155.0706:[C]([C][C]C(=O)[O])[C][C][C][C][O] 216.13615912 CNP0163162 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H10O-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA KOGNSOVIFNEWCD 191.53910221175147 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 7 33 846 846_CNP0163162 0.7992800419716457
0.5630906545064658 InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3 1056.0;1156.0;1156.0;1268.0;1068.0;796.0;696.0 2 69.0695:[C]([C])([C])[C][C];95.051:[C]([C])([C][C]=O)[C][C];97.0637:[C]([C])([C][C]=O)[C][C];99.0438:[C]1[C]C(=O)O[C]1[C];125.0957:[C]([C][C]([C])[C]([C])[C][C])[O];129.1279:[C]([C])[C]([C])C([C])([C])[C][O];155.0706:[C]1[C]C(=O)OC1([C])[C]([C])[C][O] 216.13615912 CNP0110341 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;99.0438:[C5H6O2]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H15O+H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA WYLQQPWYPVPOEP 183.5044616012275 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 7 33 846 846_CNP0110341 0.7880115822641177
0.4582514840774941 InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3 1056.0;1168.0;1268.0;1268.0;908.0;348.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;97.0637:[C]([C])[C][C][C]([C])[O];99.0438:[C]1([C])[C]([C])OC1=O;125.0957:[C]([C])[C][C][C]([C][C][C])[O];129.1279:[C]([C])[C][C][C]([C][C][C])[O] 216.13615912 CNP0246150 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H11O-2H]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+ UHFFFAOYSA VPQIWJPLJXTRDO 149.33863879752678 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8 6 33 846 846_CNP0246150 0.7380394201772996
0.4395512415835774 InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 808.0;1291.0;796.0;1291.0;796.0;908.0 2 97.0637:[C]([C])[C][C]O[C][C];99.0438:[C]([C])C(=O)O[C][C];105.0452:[C]([C])(C(=O)O[C])[O];115.0079:[C]([C])(C(=O)[O])O[C]=O;146.0606:[C]([C])OC([C]([C])O[C]=O)=O;155.0706:[C]([C])[C][C]O[C]([C])C(=O)O[C] 216.13615912 CNP0196051 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;105.0452:[C4H6O3+2H]+H+;115.0079:[C4H4O4-H]+;146.0606:[C6H8O4+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA NORZZKKLCYMBBF 143.24445502232936 97.0637_255.3;99.0438_222.0;105.0452_260.8;115.0079_222.0;146.0606_233.1;155.0706_238.7 6 33 846 846_CNP0196051 0.7255320321632884
0.3225776270620671 InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3 1056.0;1168.0;796.0;796.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;97.0637:[C]1[C][C]O[C]1[C][C];99.0438:[C]([C])([C])C(=O)O[C];155.0706:[C]1[C][C]([C])O[C]1[C]C(=O)O[C] 216.13615912 CNP0190787 C11H20O4 69.0695:[C5H9]+;95.051:[C6H8O-H]+;97.0637:[C6H10O-H]+;99.0438:[C5H8O2-H]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA CEDXFNKFNJLPRR 105.12416305418628 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;155.0706_238.7 5 33 846 846_CNP0190787 0.6699577615136806
0.3094964013407461 InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3 1068.0;1168.0;1056.0;796.0;1044.0 2 69.0695:[C]([C])[C][C][C];95.051:[C][C][C]1[C]O[C][C]1;97.0637:[C]1([C])[C]O[C][C]1[C];99.0438:[C]1[C][C]O[C]1O[C];155.0706:[C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2 216.13615912 CNP0368019 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H7O2]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA VXIIRJCZVXPOSH 100.86114916137164 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;155.0706_238.7 5 33 846 846_CNP0368019 0.6592187413152103
0.2766913854270276 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3 708.0;796.0;796.0;1424.0 2 69.0695:[C]([C])([C])[C][C];99.0438:[C](=[C])[C](C(=[C])[O])[O];105.0452:[C]([C][O])[C]([C][O])[O];155.0706:[C]([C][C])=C([C](C(=[C])[C][O])[O])[O] 216.13615912 CNP0340407 C11H20O4 69.0695:[C5H9]+;99.0438:[C5H5O2+H]+H+;105.0452:[C4H6O3+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA WUBSKIYGOIMYLM 90.17038962755755 69.0695_527.3;99.0438_222.0;105.0452_260.8;155.0706_238.7 4 33 846 846_CNP0340407 0.6422363540769473
0.2272788244606322 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3 708.0;796.0;796.0 2 69.0695:[C]([C])([C])[C][C];99.0438:[C](=[C])[C](C([C])=O)[O];155.0706:[C]([C][C])C([C](C(=[C])[C][O])[O])=O 216.13615912 CNP0110338 C11H20O4 69.0695:[C5H9]+;99.0438:[C5H5O2+H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA HFSHGXIPMHQUFT 74.0674312070816 69.0695_527.3;99.0438_222.0;155.0706_238.7 3 33 846 846_CNP0110338 0.6195312373071145
0.2078798391310821 InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 1291.0;808.0;796.0 2 97.0637:[C]([C])OC([C])([C])[C];99.0438:C([C])(=O)O[C]([C])[C];146.0606:C([C]C(=O)[O])(=O)O[C]([C])[C] 216.13615912 CNP0255762 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;146.0606:[C6H8O4+H]+H+ UHFFFAOYSA CLPHAYNBNTVRDI 67.74553555845063 97.0637_255.3;99.0438_222.0;146.0606_233.1 3 33 846 846_CNP0255762 0.6102023610869857
1.0 InChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,14H,2-5,7,9-12H2,1H3 708.0;696.0;896.0;348.0;696.0;696.0;348.0;896.0;908.0;696.0;708.0;696.0;348.0;348.0;696.0;708.0;696.0;896.0;908.0;972.0 2 69.0694:[C][C][C][C]=[C];79.0533:[C][C][C][C]=[C][C];81.07:[C][C][C][C]=[C][C];83.0862:[C]([C][C][C]=[C])[C];87.0439:[C]([C])C(=O)O[C];93.0691:[C]([C][C][C]=[C][C])[C];95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C]([C][C][C]=[C][C])[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C]=[C])[C][C];99.0817:[C]([C])[C]=[C][C][C][O];101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C][C][C]=[C][C])[C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C][C][C]=[C])[C][C][C];121.1006:[C]([C][C][C]=[C][C])[C][C][C];135.1149:[C]([C][C][C]=[C][C][C])[C][C][C];139.1124:[C]([C][C][C])[C][C][C][C][C]=O;151.1494:[C]([C][C][C]=[C][C][C])[C][C][C][C];169.158:[C]([C][C][C]=[C][C][C][O])[C][C][C][C] 228.172544628 CNP0332831 C13H24O3 69.0694:[C5H8]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;93.0691:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H14O]+H+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA UEHUKETWTYBLMM 484.6174131133258 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0332831 1.0
0.9442200574728794 InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15) 708.0;796.0;908.0;348.0;908.0;708.0;612.0;708.0;908.0;796.0;708.0;696.0;448.0;1072.0;696.0;972.0;908.0;908.0;696.0 2 69.0694:[C](=[C][C][C])[C];79.0213:[C]=[C][C][C][C]=O;81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C](=[C][C][C][C]=O)[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C](=[C])[C][C]([C])O[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C](=[C])[C][C]([C])O[C];101.0596:[C]=[C][C][C]C(=O)[O];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C](=[C][C][C])[C][C]O[C];111.1152:[C]([C])[C][C][C][C][C][C];121.1006:[C]([C])[C][C][C][C][C][C]=[C];135.1149:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C](=[C][C][C])[C][C]([C][C])O[C];151.1494:[C]([C])[C][C][C][C][C][C]=[C][C][C];169.158:[C]([C])[C][C][C][C]([C][C]=[C][C])O[C] 228.172544628 CNP0143123 C13H24O3 69.0694:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H6O2]+H+;95.0496:[C6H7O]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H21O]+ UHFFFAOYSA KBMNVOKQUUZFOO 457.58548166222266 69.0694_194.3;79.0213_147.1;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 19 48 856 856_CNP0143123 0.9104593433673759
0.9421088582798706 InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15) 708.0;796.0;348.0;908.0;708.0;348.0;708.0;1072.0;796.0;972.0;696.0;612.0;708.0;696.0;808.0;908.0;908.0;696.0 2 69.0694:[C]([C][C][C])=[C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C]([C][C][C][C]=O)=[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C]([C]=[C])O[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C]([C]=[C])O[C];101.0596:[C][C][C][C]C(=O)[O];109.1014:[C]([C])[C][C][C][C][C]=[C];111.0811:[C]([C][C][C])=[C][C]O[C];111.1152:[C]([C])[C][C][C][C][C]=[C];121.1006:[C]([C])[C][C][C][C][C]=[C][C];135.1149:[C]([C])[C][C][C][C][C]=[C][C][C];139.1124:[C]([C][C][C])=[C][C]([C][C])O[C];151.1494:[C]([C])[C][C][C][C][C]=[C][C][C][C];169.158:[C]([C])[C][C][C][C]([C]=[C][C][C])O[C] 228.172544628 CNP0244641 C13H24O3 69.0694:[C5H7+H]+H+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H7O]+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H21O]+ UHFFFAOYSA ZYUVYYBWWSSMTQ 456.56235777073977 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 18 48 856 856_CNP0244641 0.9195112668363756
0.8847901202892265 InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9,11-12,14,16H,4-8H2,1-3H3 708.0;1044.0;348.0;1156.0;1044.0;348.0;1144.0;1244.0;1044.0;1044.0;796.0;696.0;1156.0;1044.0;1044.0;908.0;908.0;796.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])C([C])([C])[C];87.0439:[C][C]C([C][O])=O;95.0496:[C]([C][C]=O)[C][C][C];95.0852:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C][C][C];97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C]C([C][O])=O)[C];109.1014:[C]([C])[C][C][C][C]([C])[C];111.0811:[C]([C][C]=O)[C][C]([C])[C];111.1152:[C]([C])[C]([C])C([C])([C])[C];121.1006:[C]1([C])[C][C][C]C([C])([C])[C]1;135.1149:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.1124:[C]1[C][C]([C]C([C])([C])[C]1[C])[O];151.1494:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];169.158:[C]([C])[C]1[C]([C])[C][C]([C]C1([C])[C])[O] 228.172544628 CNP0387230 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H8O-H]+;95.0852:[C7H13-2H]+;97.0643:[C6H8O]+H+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H16O-H]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA KOJRWPWXFNKOHI 428.78469924279335 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 18 48 856 856_CNP0387230 0.7996869283070794
0.8456190165079881 InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3 1056.0;1044.0;1244.0;696.0;1044.0;1044.0;796.0;1156.0;1244.0;1044.0;1044.0;1044.0;1044.0;796.0;1044.0;796.0;1144.0;1156.0;1156.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C])[C]([C][O])[O];93.0691:[C](=[C][C][C])[C][C][C];95.0496:[C](=[C][C][O])[C][C][C];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C][C][O])[C][C][C];97.103:[C]([C])[C]C([C])([C])[C];99.0817:[C]([C]C([C])([C])[C])[O];101.0596:[C]([C])[C]([C]([C])[O])[O];109.1014:[C](=[C])[C]([C][C])[C]([C])[C];111.0811:[C](=[C][C]([C])[O])[C][C][C];111.1152:[C](=[C])[C]([C][C])[C]([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];135.1149:[C](=[C][C][C])[C]([C][C])[C]([C])[C];139.1124:[C]1([C])[C]C([C])([C])[C][C][C]1[O];151.1494:[C](=[C][C][C])[C]([C][C])C([C])([C])[C];169.158:[C](=[C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0369835 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H11]+;87.0439:[C4H8O2-H]+;93.0691:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;135.1149:[C10H16-H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA PWZNHPDBFAQVDX 409.801700259536 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0369835 0.7753577525742001
0.8276124637131361 InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3 1091.0;1044.0;448.0;1244.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;1244.0;1044.0;1044.0;1291.0;1291.0;348.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])C([C])([C])[C];83.0862:[C]([C])C([C])([C])[C];95.0496:[C]([C])([C][C]=O)[C][C];95.0852:[C]([C])[C]([C])[C]([C])[C];97.0643:C([C])([C][C]([C])[C])=O;97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:C([C])([C][C]([C])[C])=O;101.0596:[C]([C][C]([C][O])[O])[C];109.1014:[C]([C])[C]([C])C([C])([C])[C];111.0811:[C]([C]C([C])([C])[C][C])=O;111.1152:[C]([C])[C]([C])C([C])([C])[C];121.1006:[C]1([C])[C][C][C]C([C])([C])[C]1;135.1149:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.1124:[C]1([C])[C]C([C]C([C])([C])[C]1)=O;151.1494:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];169.158:[C]([C])[C]1[C]([C])[C]C([C]C1([C])[C])=O 228.172544628 CNP0285431 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H10O2-H]+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA FOSUKCDJIDFQKX 401.0754112250063 69.0694_194.3;81.07_305.3;83.0862_266.4;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 17 48 856 856_CNP0285431 0.7753648896849491
0.826730039933658 InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h8,11-12,14-16H,5-7H2,1-4H3 1056.0;1144.0;1244.0;696.0;1044.0;1144.0;960.0;1156.0;1244.0;1044.0;1044.0;1144.0;1056.0;960.0;1044.0;796.0;1144.0;1244.0;1156.0;808.0 2 69.0694:[C]([C])[C]=[C][C];79.0533:[C]([C])=[C][C]([C])[C];81.07:[C]([C])=[C][C]([C])[C];83.0862:[C]([C])=[C][C]([C])[C];87.0439:[C]([C])[C]([C][O])[O];93.0691:[C]([C][C][C])[C]=[C][C];95.0496:[C]([C][C][O])[C]=[C][C];95.0852:[C]([C])=C([C])[C]([C])[C];97.0643:[C]([C][C][O])[C]=[C][C];97.103:[C]([C])=C([C])[C]([C])[C];99.0817:[C]([C][C]([C])[C])[C][O];101.0596:[C]([C])[C]([C]([C])[O])[O];109.1014:[C]([C])=C([C])C([C])([C])[C];111.0811:[C]([C][C]([C])[O])[C]=[C][C];111.1152:[C]([C])=C([C])C([C])([C])[C];121.1006:[C]([C])C(=[C][C])C([C])([C])[C];135.1149:[C]([C][C][C])C(=[C][C])[C]([C])[C];139.1124:C1([C])=[C]C([C])([C])[C][C][C]1[O];151.1494:[C]([C][C][C])C(=[C][C])C([C])([C])[C];169.158:[C]([C][C]([C])[O])C(=[C][C])C([C])([C])[C] 228.172544628 CNP0118505 C13H24O3 69.0694:[C5H7+H]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;93.0691:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H13+H]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H16-H]+;139.1124:[C9H13O+H]+H+;151.1494:[C11H18]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA NDXYJUFMTYNDEP 400.6477732957259 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0118505 0.7579932157734164
0.8265945274900469 InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h12H,1-11H2,(H,15,16) 896.0;696.0;348.0;896.0;696.0;348.0;908.0;896.0;708.0;696.0;348.0;348.0;896.0;708.0;696.0;708.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C][C][C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C][C][C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C][C][C][C][C][C])[C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C][C])[C];139.1124:[C]([C][C][C][C][C][C][C]=O)[C];151.1494:[C]([C][C][C][C][C][C])[C][C][C][C];169.158:[C]([C][C][C][C][C])[C][C][C][C][C]=O 228.172544628 CNP0017740 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA DRJBSGNVRUEBDG 400.5821016058584 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0017740 0.8074943721188027
0.7713536779227587 InChI=1S/C13H24O3/c1-9(2)11(7-12(14)15)10-5-6-16-13(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,14,15) 1056.0;696.0;348.0;1144.0;1044.0;1144.0;908.0;1144.0;708.0;1044.0;696.0;696.0;1144.0;1056.0;1044.0;1256.0;696.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C]([C])([C])[C][C][C];87.0439:[C]([C]C(=O)[O])[C];95.0496:[C]([C])([C])[C][C][C]=O;95.0852:[C]([C])([C])[C]([C])[C][C];97.0643:[C]([C])([C])[C][C][C]=O;97.103:[C]([C])([C])[C]([C])[C][C];99.0817:[C]1[C][C][C][C]([C])O1;101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C])([C])[C]([C])[C]([C])[C];111.0811:[C]([C])([C])[C]([C][C]=O)[C];111.1152:[C]([C])([C])[C]([C])[C]([C])[C];135.1149:[C]([C])([C])[C]([C])[C][C][C]([C])[C];139.1124:[C]1[C][C]([C]C([C])([C])O1)[C][C];151.1494:[C]([C])([C])[C]([C])[C]([C])[C][C]([C])[C];169.158:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C] 228.172544628 CNP0376526 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H10O]+H+;111.1152:[C8H14]+H+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA BBWMQSIVQSDBJA 373.8114239903768 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 17 48 856 856_CNP0376526 0.8767381540868799
0.7625348436591981 InChI=1S/C13H24O3/c1-3-4-6-9-12(14)10-7-5-8-11-13(15)16-2/h3-11H2,1-2H3 1291.0;796.0;348.0;1291.0;1091.0;348.0;908.0;1291.0;708.0;1091.0;348.0;348.0;1291.0;796.0;1091.0;796.0 2 69.0694:[C]([C][C][C])[C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0496:[C]([C][C][C][C]=O)[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C][C][C][C]=O)[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C]C([C][C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C]C([C][C][C][C][C])=O 228.172544628 CNP0320441 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA WIPGTJBBLDTTTQ 369.5376633428949 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0320441 0.8864861528446791
0.7470859068576254 InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3 708.0;1044.0;348.0;796.0;696.0;1156.0;796.0;1044.0;696.0;696.0;1156.0;796.0;1044.0;908.0;796.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C][C]C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]1[C][C][C]([C])[C]1[O];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]1[C][C][C]([C])[C]1[O];101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C]1[C][C][C][C]1[O];111.1152:[C]([C])[C][C][C][C][C][C];135.1149:[C]([C])[C][C][C][C]1[C][C][C][C]1;139.1124:[C]([C])[C][C][C]1[C][C][C][C]1[O];151.1494:[C]([C])[C][C][C][C]1[C]([C][C][C]1)[C];169.158:[C]([C])[C][C][C][C]1[C]([C][C][C]1[O])[C] 228.172544628 CNP0362362 C13H24O3 69.0694:[C5H9]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;135.1149:[C10H17-2H]+;139.1124:[C9H16O-H]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA DZWZEZICFCEJOT 362.0508395547655 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0362362 0.7998811070873091
0.7153462984710527 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3 1044.0;1244.0;1044.0;1144.0;1056.0;796.0;1244.0;1144.0;1044.0;1044.0;1144.0;796.0;796.0;1056.0;1044.0;1256.0;1256.0;1056.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];93.0691:[C](=[C])[C]C([C])([C])[C];95.0496:[C](=[C][C]([C])[O])[C][C];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C])[C][C]([C])[C][O];97.103:[C](=[C])[C]C([C])([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C](=[C][C][C])[C][C]([C])[C];111.0811:[C](=[C][C][O])[C][C]([C])[C];111.1152:[C](=[C][C][C])[C][C]([C])[C];119.0849:[C](=[C][C][C])[C]C([C])([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];139.1124:[C]1([C][C]([C]C([C])([C])[C]1)[O])[C];169.158:[C](=[C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0117730 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0496:[C6H8O-H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;119.0849:[C9H13-2H]+;121.1006:[C9H13]+;139.1124:[C9H15O]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA WEVMBOVJPQRPQV 346.6692726452346 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;119.0849_138.8;121.1006_638.3;139.1124_777.0;169.158_177.6 19 48 856 856_CNP0117730 0.7273668701905489
0.7113765362002663 InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3 1168.0;708.0;808.0;908.0;708.0;448.0;1268.0;908.0;1068.0;708.0;796.0;448.0;908.0;1068.0;708.0;1068.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])[C]([C])[C][C];83.0862:[C]([C])[C]([C])[C][C];87.0439:[C]1[C][C]OC1=O;95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C]([C])[C]([C])[C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C]([C])[C][C][C];99.0817:[C]([C])[C]C([C])([C])[O];101.0596:[C]1[C][C]([C])OC1=O;109.1014:[C]([C])[C]([C])[C][C][C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C]([C])[C][C][C][C];139.1124:[C]([C][C][C])[C][C][C][C][C]=O;151.1494:[C]([C])[C]([C])[C][C][C][C][C][C][C];169.158:[C]([C])C([C])([C][C][C][C][C][C][C])[O] 228.172544628 CNP0183107 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;151.1494:[C11H20-H]+;169.158:[C11H22O-H]+ UHFFFAOYSA RUBODPIDZMQESI 344.7454567228912 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0183107 0.9895731941017512
0.7083204459030775 InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3 1268.0;796.0;348.0;1256.0;796.0;1168.0;1256.0;796.0;796.0;808.0;696.0;1168.0;1256.0;796.0;796.0;796.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C][C]1[C]O1;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]1([C])[C](C(=O)[O])O1;99.0817:[C]([C])[C][C][C]1[C]O1;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C][C]1[C]O1;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C]1[C]O1;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C][C][C][C]1[C]O1 228.172544628 CNP0106207 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H4O3-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA MPTQVTVEEUZMMR 343.2644221488269 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0106207 0.7960978852013785
0.6805555979289137 InChI=1S/C13H24O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5-6,9-11,14-16H,7-8H2,1-4H3 1044.0;1244.0;1044.0;1256.0;1056.0;796.0;1244.0;1244.0;1044.0;1044.0;1144.0;796.0;796.0;1056.0;1044.0;1256.0;1156.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];93.0691:[C](=[C])[C]C([C])([C])[C];95.0496:[C](=[C])[C]C([C])([C])[O];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C])[C]C([C])([C])[O];97.103:[C](=[C])[C]C([C])([C])[C];99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C])([C][C]([C])[O])[O];109.1014:[C](=[C][C][C])[C][C]([C])[C];111.0811:[C](=[C][C][O])[C][C]([C])[C];111.1152:[C](=[C][C][C])[C][C]([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];139.1124:[C]1[C]C([C])([C])[C]C([C])([C]1)[O];169.158:[C](=[C][C][C])[C](C([C])([C])[C])[C]([C])[O] 228.172544628 CNP0028384 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA OYSMOLDBBVCADN 329.80909334810286 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 18 48 856 856_CNP0028384 0.7153901284266254
0.6804410630238263 InChI=1S/C13H24O3/c1-4-12(13(14)16-5-2)10-6-8-11(15-3)9-7-10/h10-12H,4-9H2,1-3H3 1044.0;908.0;708.0;1203.0;808.0;696.0;1256.0;1244.0;808.0;1044.0;708.0;696.0;1244.0;1056.0;1044.0;908.0;796.0 2 69.0694:[C]([C])[C][C][C];79.0533:[C]1[C][C][C][C][C]1;81.07:[C]1[C][C][C][C][C]1;83.0862:[C]1[C][C][C][C][C]1;87.0439:[C]([C])OC([C])=O;95.0496:[C]([C])[C]([C][C])[C]=O;95.0852:[C]([C])[C][C]([C])[C][C];97.0643:[C]1[C][C][C][C][C]1[O];97.103:[C]([C])[C][C]([C])[C][C];99.0817:[C]1[C][C][C][C][C]1[O];101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C])[C][C]([C][C])[C][C];111.0811:[C]([C])[C]([C]([C])[C])[C]=O;111.1152:[C]([C])[C][C]([C][C])[C][C];121.1006:[C]([C])[C][C]1[C][C][C][C][C]1;139.1124:[C]1[C][C]([C][C][C]1O[C])[C][C];169.158:[C]([C])[C]([C]1[C][C][C]([C][C]1)O[C])[C] 228.172544628 CNP0047695 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA RIPFGPWXXCASAS 329.7535877386882 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 17 48 856 856_CNP0047695 0.879360513794185
0.670383526578533 InChI=1S/C13H24O3/c1-4-5-6-7-8-13(15)10-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3 1303.0;796.0;360.0;348.0;1291.0;796.0;1091.0;696.0;348.0;1291.0;796.0;1091.0;808.0 2 69.0694:[C]([C])[C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])([C])OC([C])=O;109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C]C([C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C]C([C][C][C][C])=O 228.172544628 CNP0139622 C13H24O3 69.0694:[C5H10-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA GKZSXLROJBIKKD 324.8795304442771 69.0694_194.3;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 13 48 856 856_CNP0139622 0.9546329986399585
0.6698484215179881 InChI=1S/C13H24O3/c1-4-5-6-13(9-11(14)15)7-8-16-12(2,3)10-13/h4-10H2,1-3H3,(H,14,15) 1056.0;1044.0;348.0;1244.0;1044.0;1144.0;1144.0;1044.0;796.0;1144.0;1144.0;796.0;1044.0;696.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:C([C][C][C])(=O)[O];95.0852:[C]([C])[C][C][C]([C])[C];97.103:[C]([C])[C][C][C]([C])[C];99.0817:[C]([C])OC([C])([C])[C];101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C])[C][C]C([C])([C])[C];111.0811:[C]1[C][C][C]C([C])([C])O1;111.1152:[C]([C])[C][C]C([C])([C])[C];139.1124:[C]1[C]C([C])([C])[C]C([C])([C])O1;151.1494:[C]([C])[C][C]C([C])([C])[C][C]([C])[C];169.158:[C]([C])[C][C][C]1[C][C]OC([C])([C])[C]1 228.172544628 CNP0180461 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0852:[C7H12-H]+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA ZXGYYRYGYLSGJQ 324.62020921409203 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 14 48 856 856_CNP0180461 0.8313586418132491
0.6497928768584719 InChI=1S/C13H24O3/c14-13-9-7-5-3-1-2-4-6-8-10-15-11-12-16-13/h1-12H2 1563.0;796.0;720.0;1551.0;796.0;696.0;1551.0;808.0;796.0;708.0;696.0;1551.0;808.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C][C][C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0852:[C][C][C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C][C][C])[C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C][C][C][C][C][C])[C];111.0811:[C][C][C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C])[C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];151.1494:[C]([C][C][C][C][C][C])[C][C][C][C];169.158:[C]([C][C][C][C][C][C]=O)[C][C][C][C] 228.172544628 CNP0127605 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H20-H]+;169.158:[C11H20O]+H+ UHFFFAOYSA YEBHGHOBBXQRCX 314.9009430426185 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0127605 0.7708812317117109
0.6488277501992477 InChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3 1303.0;796.0;360.0;1291.0;808.0;696.0;796.0;348.0;348.0;1291.0;796.0;808.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:C([C])(=O)O[C][C];97.0643:[C]([C])([C][C][C])[C]=O;99.0817:[C]([C])C([C]([C])[C])=O;101.0596:[C]([C])[C]OC([C])=O;109.1014:[C]([C])[C][C]([C])[C][C][C];111.0811:[C]([C])([C][C][C])C([C])=O;111.1152:[C]([C])[C][C]([C])[C][C][C];139.1124:[C]([C])[C][C]([C])[C][C]([C])[C]=O;151.1494:[C]([C])[C][C]([C])[C][C]([C])[C][C][C];169.158:[C]([C])C([C]([C])[C][C]([C])[C][C][C])=O 228.172544628 CNP0136156 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;97.0643:[C6H10O-H]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA AUERNSKMEZMHFW 314.4332258576986 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 13 48 856 856_CNP0136156 0.9608545861836982
0.6353595009559553 InChI=1S/C13H24O3/c1-11(2)9-5-6-12(11,3)13(15,8-16-4)10(9)7-14/h9-10,14-15H,5-8H2,1-4H3 1044.0;1592.0;1256.0;1044.0;1044.0;1244.0;1044.0;1592.0;1044.0;1392.0;1056.0;796.0;1492.0;696.0;1244.0;1156.0;1044.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C][C][C][C]([C])[C];87.0439:[C]([C]O[C])([C])[O];93.0691:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][O])[C][C]([C])[C];97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:[C]([C][O])[C][C]([C])[C];101.0596:[C]([C])[C]([C]O[C])[O];109.1014:[C]1[C][C]C([C])([C])[C]1[C];111.0811:[C]([C][C][C][C][O])[C][C];111.1152:[C]1[C][C]C([C])([C])[C]1[C];121.1006:[C]1[C][C]([C])C([C])([C])[C]1[C];135.1149:[C]1[C][C]([C][C])C([C])([C])[C]1[C];139.1124:[C]1[C][C]([C][C][O])[C]([C])[C]1[C];169.158:[C]1[C][C]C([C])([C])C1([C])[C][C]O[C] 228.172544628 CNP0092072 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H11O-2H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H16-H]+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA XKTZJMQZHWBCSZ 307.9062777502487 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;169.158_177.6 17 48 856 856_CNP0092072 0.665250907834247
0.6339407079350119 InChI=1S/C13H24O3/c1-3-4-5-6-7-9-12(14)10-8-11-13(15)16-2/h3-11H2,1-2H3 696.0;348.0;1291.0;796.0;348.0;1291.0;796.0;796.0;1091.0;348.0;796.0;796.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C][C][C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C]C([C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C]C([C][C][C])=O 228.172544628 CNP0207879 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;97.0643:[C6H10O-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA IQOYTGDLAQAXMD 307.2187059466959 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 12 48 856 856_CNP0207879 0.7915205304950326
0.6285895530296302 InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3 1156.0;796.0;696.0;796.0;1044.0;1592.0;1592.0;1392.0;1044.0;1392.0;1044.0;1492.0;1044.0;1056.0;1044.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:[C]([C])([C]([C])[O])[O];95.0852:[C]([C][C])C([C])([C])[C];97.0643:[C]([C][O])C([C])([C])[C];97.103:[C]([C][C])C([C])([C])[C];99.0817:[C]([C])[C]([C])[C]([C])[O];101.0596:[C]([C][O])[C]([C])[C][O];109.1014:[C]1[C][C][C]([C])[C][C]1[C];111.0811:[C][C][C]C([C])([C][O])[C];111.1152:[C]([C][C][C][C])[C]([C])[C];135.1149:[C]1[C][C]C([C])([C])[C]C1([C])[C];139.1124:[C]1[C][C]C([C])([C][O])[C][C]1[C];151.1494:[C]1[C][C]C([C])([C][C])[C]C1([C])[C];169.158:[C]1[C][C]C([C])([C]([C])[O])[C]C1([C])[C] 228.172544628 CNP0274894 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H11O-2H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;135.1149:[C10H15]+;139.1124:[C9H15O]+;151.1494:[C11H17+H]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA MNJZVIWXEFIIPW 304.6254430992811 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0274894 0.6698968057988032
0.6196371273724713 InChI=1S/C13H24O3/c1-12-5-3-11(10(9-12)4-7-14)13(2,16-12)6-8-15/h10-11,14-15H,3-9H2,1-2H3 1056.0;1168.0;1504.0;1404.0;808.0;1256.0;1056.0;1504.0;1156.0;1044.0;1404.0;1056.0;1044.0;1156.0;1168.0;696.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C][C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:[C]([C][C]([C])[O])[O];93.0691:[C]1[C][C][C][C][C]1[C];95.0852:[C]1[C][C][C][C][C]1[C];97.0643:[C]([C][C])C([C])([C])[O];97.103:[C]1[C][C][C][C][C]1[C];99.0817:[C][C][C][C][C][C][O];101.0596:[C]([C]C([C])([C])[O])[O];109.1014:[C]1[C][C][C]([C])[C][C]1[C];111.0811:[C]1[C][C][C]([C])O[C]1[C];111.1152:[C]1[C][C][C]([C])[C][C]1[C];121.1006:[C]1[C][C][C]([C][C])[C][C]1[C];139.1124:[C]1[C][C]2[C][C]C1([C])O[C]2[C];169.158:[C]1[C][C]([C][C][C]1[C])[C]([C])[C][C][O] 228.172544628 CNP0135741 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H11+H]+H+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H14O]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA OCVMQZTUMWZHLP 300.28694173621943 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0135741 0.697935011697403
0.6169618429537098 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9,11,14-16H,4-8H2,1-3H3 1056.0;1156.0;1144.0;1056.0;960.0;1144.0;1408.0;1044.0;1308.0;796.0;960.0;1320.0;1044.0;1420.0;1420.0;796.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];95.0496:[C]([C][C]([C])[O])[C]=[C];95.0852:[C]([C])[C]C([C])([C])[C];97.0643:[C]([C])[C]=C([C])[C][O];97.103:[C]([C])[C]C([C])([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C][O])=C([C])[C]([C])[C];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]([C][C][C])[C]C([C])([C])[C];139.1124:[C]=1[C][C]([C]C([C])([C])C1[C])[O];169.158:[C]([C][C]([C])[O])C(=[C][C])C([C])([C])[C] 228.172544628 CNP0196449 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;95.0496:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H13O+H]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA LKWMZVHVTJJXJZ 298.9904523218568 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0196449 0.6764713331396527
0.6117966800100981 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3 796.0;708.0;1244.0;796.0;1244.0;1268.0;1068.0;1516.0;1044.0;1416.0;1256.0;1244.0;1068.0;796.0;1268.0;1068.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1[C]O[C]([C])O1;93.0691:[C]1[C][C]([C])[C][C][C]1;95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]([C][C][C])[C][C][C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1([C])[C]O[C]([C])O1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]1[C][C]([C])[C][C][C]1[C][C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0002941 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H6O2+2H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H16-H]+;121.1006:[C9H15-2H]+;139.1124:[C9H15O]+;169.158:[C11H20O]+H+ UHFFFAOYSA ZBJCYZPANVLBRK 296.48732441781493 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0002941 0.6638858516856609
0.6116420276682645 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3 796.0;708.0;1244.0;796.0;1256.0;1268.0;1068.0;1516.0;1044.0;1416.0;1256.0;1244.0;1068.0;796.0;1268.0;1068.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1[C]O[C]O[C]1;93.0691:[C]1[C][C]([C])[C][C][C]1;95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]([C][C][C])[C][C][C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1[C]O[C]([C])O[C]1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]1[C][C]([C])[C][C][C]1[C][C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0002572 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H6O2+2H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H16-H]+;121.1006:[C9H15-2H]+;139.1124:[C9H15O]+;169.158:[C11H20O]+H+ UHFFFAOYSA GECFTYLLVUKXOY 296.4123771999836 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0002572 0.6690809543631648
0.6112516871404264 InChI=1S/C13H24O3/c1-8(2)10(7-6-9(3)14)11-12(16-11)13(4,5)15/h8,10-12,15H,6-7H2,1-5H3 796.0;1256.0;808.0;796.0;696.0;1256.0;1256.0;796.0;1056.0;696.0;348.0;1291.0;796.0;1091.0;708.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1([C]O1)[C]([C])[O];95.0496:[C]([C]C([C])=O)[C][C];95.0852:[C]([C])[C]([C]([C])[C])[C];97.0643:[C]([C])([C])[C][C]1[C]O1;97.103:[C]([C])[C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C][C]1[C]O1;101.0596:[C]1([C]O1)C([C])([C])[O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C])([C])[C]([C])[C]1[C]O1;111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]([C])([C])[C][C]1[C]([C]([C])[C])O1;169.158:[C]([C])[C]([C]([C])[C])[C]1[C]([C]([C])[C])O1 228.172544628 CNP0270843 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA NZONGNWZJAITOL 296.2232113831494 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0270843 0.7424649150283146
0.5985289496236433 InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h3-11H2,1-2H3 696.0;1191.0;1291.0;796.0;348.0;796.0;796.0;348.0;796.0;796.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]([C][C]=O)C(=O)[O];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C][C])C(=O)O[C];111.0811:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C]C([C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C][C]C([C][C])=O 228.172544628 CNP0158431 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H4O3-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;111.0811:[C7H12O-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA OQOJOTYKXCZXLO 290.05755124004617 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;151.1494_527.3;169.158_177.6 12 48 856 856_CNP0158431 0.7825557923711742
0.5975441359358076 InChI=1S/C13H24O3/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h12H,2-11H2,1H3 796.0;1291.0;1091.0;796.0;348.0;1291.0;808.0;796.0;348.0;348.0;1291.0;808.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C][C][C][C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C][C])[C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C][C][C])[C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C][C][C])[C][C][C][C];111.0811:[C][C][C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C])[C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];169.158:[C]([C])O[C][C][C][C][C][C][C][C][C] 228.172544628 CNP0279106 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA UZJLPIKFVDJBKW 289.5802933782486 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0279106 0.9246494089691852
0.5771876905741787 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3 1044.0;1244.0;1044.0;1044.0;696.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;1156.0;1044.0;1056.0;796.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])C([C])([C])[C];83.0862:[C]([C])C([C])([C])[C];87.0439:[C]([C][C]=O)[C][O];95.0496:[C]([C]C([C])([C])[C])=O;95.0852:[C]([C])[C]C([C])([C])[C];97.0643:C([C])([C][C]([C])[C])=O;97.103:[C]([C])[C]C([C])([C])[C];99.0817:C([C])([C][C]([C])[C])=O;101.0596:[C]([C]C([C])=O)[C][O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C]C([C])([C])[C][C])=O;111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C]C([C]C([C])([C])[C]1[C])=O;169.158:[C]([C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0381484 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H13O+H]+H+;169.158:[C11H21O]+ UHFFFAOYSA WKJFOHDRXKWXDA 279.71520548691325 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0381484 0.6608384466472327
0.5693265513256668 InChI=1S/C13H24O3/c1-3-5-6-9-12(14)10-7-8-11-13(15)16-4-2/h3-11H2,1-2H3 1291.0;1203.0;1091.0;348.0;1291.0;796.0;1091.0;348.0;348.0;1291.0;796.0;1091.0;796.0 2 81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C]C([C])=O;97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C]C([C][C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;169.158:[C]([C])[C][C][C][C][C][C][C][C][C]=O 228.172544628 CNP0208298 C13H24O3 81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA NOGPRWAPTGIWJC 275.9055605201757 81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0208298 0.881868185286709
0.5618355609763315 InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3 796.0;1244.0;1191.0;796.0;1256.0;808.0;1256.0;708.0;1244.0;1056.0;1144.0;1244.0;808.0;796.0;808.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C])C(=O)O[C];95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]1[C][C]([C])[C][C][C]1;99.0077:[C]([C])OC([C][O])=O;99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]([C])[C][C]O[C]=O;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0387764 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;95.0852:[C7H12-H]+;97.0643:[C6H11O-2H]+;97.103:[C7H12]+H+;99.0077:[C4H5O3-2H]+;99.0817:[C6H11O]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA UJNOLBSYLSYIBM 272.275296155424 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0387764 0.803257737509329
0.4987438588098661 InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3 1056.0;1156.0;1256.0;1056.0;1144.0;1244.0;1044.0;796.0;696.0;1156.0;1044.0;1056.0;708.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C](=[C][C][O])[C][O];95.0496:[C](=[C])[C]([C]([C])[C])[O];97.0643:[C](=[C])[C]([C]([C])[C])[O];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C](=[C][C]([C])[O])[C][O];109.1014:[C]([C])[C][C][C][C]([C])[C];111.0811:[C](=[C])[C](C([C])([C])[C])[O];111.1152:[C]([C])[C][C][C][C]([C])[C];139.1124:[C]1([C])[C][C][C]C([C])([C])[C]1[O];169.158:[C](=[C][C][C])C([C]([C])[C])([C]([C])[C])[O] 228.172544628 CNP0103943 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H12O-H]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA OJGKTHCXUFNMIQ 241.69995866259515 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0103943 0.6532231772259848
0.4978603478229522 InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3 1056.0;1520.0;1256.0;1320.0;1420.0;1044.0;1244.0;1044.0;960.0;796.0;1056.0;1044.0;1256.0;808.0 2 69.0694:[C][C][C]([C])[C];79.0533:[C]([C])[C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];95.0496:[C]([C])[C](C([C])=[C])[O];97.0643:[C]([C])[C](C([C])=[C])[O];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C]([C])=[C][C][C][C]([C])[C];111.0811:[C]=[C][C]([C][C]([C])[C])[O];111.1152:[C]([C])=[C][C][C][C]([C])[C];139.1124:C1([C])=[C][C][C]C([C])([C])[C]1[O];169.158:[C]([C][C][C])C(C([C])=[C])([C]([C])[C])[O] 228.172544628 CNP0263823 C13H24O3 69.0694:[C5H8]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;139.1124:[C9H13O+H]+H+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA JZLWGWGGZALHGM 241.2717938536597 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0263823 0.6437836544724037
0.4926340435477977 InChI=1S/C13H24O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h8-12,14H,5-7H2,1-4H3 1056.0;1268.0;1156.0;1068.0;1168.0;1056.0;1256.0;1551.0;796.0;1451.0;696.0;1056.0;796.0;1044.0 2 69.0694:[C]([C])([C][C])[C];79.0533:[C]([C])([C][C])[C][C];81.07:[C]([C])([C][C])[C][C];83.0862:[C]([C])([C][C])[C][C];87.0439:[C]([C][O])[C][C][O];95.0496:[C]([C])([C])C([C][C])=O;95.0852:[C]([C])[C]([C])[C][C][C];97.0643:[C]([C])[C]([C])C([C])=O;97.103:[C]([C])[C]([C])[C][C][C];99.0817:[C]([C])[C]([C])C([C])=O;101.0596:[C]([C])([C][C][C][O])[O];111.0811:[C]1([C])[C]([C])O[C][C][C]1;139.1124:[C]([C])[C]([C])C([C][C][C][C])=O;169.158:[C]([C])[C]([C])C([C][C][C]([C])[C][C])=O 228.172544628 CNP0335258 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;111.0811:[C7H12O-H]+;139.1124:[C9H14O]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA ILQFSRPXYDFPAM 238.7390357956912 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0335258 0.7248984458990861
0.4859407964051406 InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(14)12(3,4)16-13/h8-11,14H,6-7H2,1-5H3 796.0;1056.0;796.0;808.0;1256.0;1604.0;1056.0;1404.0;1056.0;1404.0;1604.0;1068.0;808.0 2 69.0694:[C]([C])([C])[C][C];83.0862:[C][C][C][C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C]1[C][C][C]O[C]1[C];95.0852:[C][C][C]([C]([C])[C])[C];97.0643:[C]1[C][C][C]O[C]1[C];97.103:[C][C][C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]([C]O[C]([C])[C])[O];111.0811:[C]([C])[C]([C])O[C]([C])[C];111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]([C]([C])[C])[C]O[C]1[C];169.158:[C]([C][C][C]([C])[C])[C]([C])O[C]([C])[C] 228.172544628 CNP0316653 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H8O2-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;111.0811:[C7H13O-2H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA RMSQWELHAFWDQP 235.4953716800886 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0316653 0.6051939743755838
0.4799660027448973 InChI=1S/C13H24O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9-10,14-16H,5,7-8H2,1-4H3 1044.0;696.0;796.0;1256.0;1156.0;796.0;1044.0;1056.0;1044.0;1244.0;1044.0;708.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C](=[C])[C]([C]([C])[C])[O];97.0643:[C](=[C])[C]([C]([C])[C])[O];99.0817:[C]([C])C([C])([C])[C][O];101.0596:[C](=[C][C]([C])[O])[C][O];109.1014:[C]([C][C][C][C])[C]([C])[C];111.0811:[C](=[C])[C](C([C])([C])[C])[O];111.1152:[C]([C][C][C][C])[C]([C])[C];139.1124:[C]1[C][C][C]([C])[C](C1([C])[C])[O];169.158:[C]([C][C])C([C])([C])[C]([C]=[C][C][C])[O] 228.172544628 CNP0227890 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA PKWNCVDFYCIMGY 232.5998826325756 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0227890 0.6327609883085207
0.4738554100487136 InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3 708.0;696.0;796.0;1091.0;796.0;808.0;796.0;696.0;808.0;808.0;796.0;1256.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]([C]OC([C])=O)[O];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;169.158:[C]([C])[C][C][C][C][C][C][C][C]O[C] 228.172544628 CNP0076683 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H5O3-2H]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA FZBIESPTFIVNEJ 229.63858300756183 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0076683 0.6862576033686434
0.4550554481809826 InChI=1S/C13H24O3/c1-9-5-6-13(16-9)11(2,3)7-10(14)8-12(13,4)15/h9-10,14-15H,5-8H2,1-4H3 796.0;796.0;1156.0;1256.0;1516.0;1156.0;1044.0;1056.0;1416.0;796.0;796.0;1504.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];97.0643:[C]([C])([C])[C][C]([C])[O];99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C])([C][C]([C])[O])[O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]1[C][C]O[C]1[C]([C])[C];111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C][C]([C])O[C]1C([C])([C])[C];169.158:[C]1[C][C]([C])OC1(C([C])([C])[C])[C][C] 228.172544628 CNP0333724 C13H24O3 69.0694:[C5H7+H]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;97.0643:[C6H10O-H]+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H16O-H]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA FVXKPFUGZQUEDM 220.5277941205929 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0333724 0.6146929758556762
0.432313090119554 InChI=1S/C13H24O3/c1-11(2)10-5-7-12(3,16-11)9-13(10,15)6-4-8-14/h10,14-15H,4-9H2,1-3H3 1044.0;796.0;1056.0;1168.0;1516.0;1044.0;1056.0;1416.0;796.0;796.0;1492.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C][C][C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];97.0643:C([C])([C])([C])O[C][C];99.0817:[C]([C])([C])O[C]([C])[C];101.0596:[C]([C][C][O])[C]([C])[O];109.1014:[C]([C][C][C]([C])[C])[C][C];111.0811:[C]1[C][C][C]([C])O[C]1[C];111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]C([C])([C])OC1([C])[C];169.158:[C]1[C][C]([C]([C])[C])C([C])([C][C]1[C])[O] 228.172544628 CNP0099790 C13H24O3 69.0694:[C5H9]+;83.0862:[C6H11]+;87.0439:[C4H8O2-H]+;97.0643:[C6H10O-H]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA PKSLOXTVYYJVNK 209.50645138876635 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0099790 0.605353698975957
0.4178879220869386 InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(16-13)12(3,4)14/h8-11,14H,6-7H2,1-5H3 1056.0;1144.0;796.0;1068.0;796.0;1068.0;808.0;1256.0;808.0;1056.0;1056.0 2 69.0694:[C]([C])([C])[C][C];83.0862:[C][C][C][C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C]1[C][C][C]O[C]1[C];97.0643:[C]1[C][C][C]O[C]1[C];97.103:[C][C][C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1[C]OC([C])([C])O1;111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]([C]([C])[C])[C]O[C]1[C];169.158:[C][C][C]([C]([C])[C])[C][C]C([C])([C])[O] 228.172544628 CNP0200000 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H8O2-H]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H7O2+H]+H+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA BBNPKLPFKBZHKS 202.51576377307524 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.1152_149.9;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0200000 0.5693195238506034
0.4168907839828899 InChI=1S/C13H24O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h9-10,14-15H,5-8H2,1-4H3 796.0;1144.0;1056.0;1168.0;1156.0;1044.0;1056.0;1404.0;1244.0;808.0;1044.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];95.0496:[C]([C])[C]1C([C])([C])O1;97.0643:[C]([C])[C]1C([C])([C])O1;99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C]C1([C])[C]O1)[O];111.0811:[C]([C])([C])C1([C])[C]([C])O1;139.1124:[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;169.158:[C]([C])[C]1C([C])([C])[C][C]([C][C]1[C])[O] 228.172544628 CNP0338192 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;111.0811:[C7H11O]+;139.1124:[C9H13O+H]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA WKUWYEDRZUFTNQ 202.03253328457444 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0338192 0.5996258368224682
1.0 InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3 348.0;908.0;708.0;708.0;708.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])([C])[C]C([C])=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]C([C][C])=O;131.0496:[c]1[c][c][c]c([c]1)[C][C][C]=O 206.130679816 CNP0324298 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H9O-2H]+;103.0543:[C8H6]+H+;111.0797:[C7H11O]+;131.0496:[C9H7O]+ UHFFFAOYSA XPMYTBIJWHMOIJ 117.87846849038507 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0324298 1.0
0.9560405967254576 InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3 612.0;1684.0;820.0;348.0;1684.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])O[C][C]=[C][c];103.0543:[c]1[c][c][c]c([c]1)[C]=[C];111.0797:[C]([C])O[C][C]=[C][c][c];131.0496:[c]1[c][c][c]c([c]1)[C]=[C][C][O] 206.130679816 CNP0162009 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H7]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA VYKDEWVAUWARRX 112.69660135663078 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0162009 0.9689838048444954
0.9061062424190236 InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 348.0;1684.0;808.0;796.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])[C]([C][c])[C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C]([C])[C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C][C]=O 206.130679816 CNP0148060 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+;131.0496:[C9H8O-H]+ UHFFFAOYSA QDCUBAFTOOPBFR 106.81041614593208 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0148060 0.9479843193920338
0.8936898749806913 InChI=1S/C13H18O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3 348.0;1584.0;808.0;796.0;1784.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;95.0487:[C]([C])[C]([c][c])[C]=O;103.0543:[c]1[c]c([C])[c][c]c1[C];111.0797:[C]([C])[C](c([c])[c])[C]=O;131.0496:[c]1[c]c([C])[c][c]c1[C][C]=O 206.130679816 CNP0030686 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;103.0543:[C8H8-H]+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA OGXVABJPQYODNJ 105.3467937680876 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0030686 0.9418931866232366
0.8720237954752702 InChI=1S/C13H18O2/c1-10(2)8-13(15)7-6-11-4-3-5-12(14)9-11/h3,5-6,8,13,15H,4,7,9H2,1-2H3 1091.0;612.0;808.0;1291.0;712.0 2 91.0542:[C]1[C]=[C][C][C]C1=[C];95.0487:[C]1[C]=[C]C([C][C]1)=O;103.0543:[C]1[C]=[C][C][C]C1=[C][C];111.0797:[C]([C])[C]([C]=C([C])[C])[O];131.0496:[C]1[C]=[C]C([C]C1=[C][C][C])=O 206.130679816 CNP0164013 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H6O]+H+;103.0543:[C8H9-2H]+;111.0797:[C7H12O-H]+;131.0496:[C9H8O-H]+ UHFFFAOYSA VBDLCTKLBRREAO 102.79282949779764 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0164013 0.909954651136078
0.8657238150765333 InChI=1S/C13H18O2/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h3-7,14H,8-10H2,1-2H3 708.0;908.0;908.0;820.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]([C])=C([C])[C]O[c][c];131.0496:[c]1[c]c([c][c]c1O[C])[C][C] 206.130679816 CNP0290286 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HOGUCXKKVUVUQS 102.05019745687508 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0290286 0.9326487179620796
0.8657238150765333 InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3 708.0;908.0;908.0;820.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]([C]=C([C])[C])O[c][c];131.0496:[c]1[c]c([c][c]c1O[C])[C][C] 206.130679816 CNP0297892 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA IBVFUNAQXWFZQB 102.05019745687508 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0297892 0.9332798618039752
0.8083178733288799 InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 348.0;1684.0;1291.0;1103.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C][C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0179724 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H5O+H]+H+;103.0543:[C8H7]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA LRVLBFSVAFUOGO 95.28327296141345 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0179724 0.8875732883945264
0.8083178733288799 InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 348.0;1684.0;1291.0;1103.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C][C]([C])[C])O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0279445 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H5O+H]+H+;103.0543:[C8H7]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA QWBQBUWZZBUFHN 95.28327296141345 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0279445 0.8879512361150205
0.8036624050143677 InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,14H,2-5,10H2,1H3 896.0;808.0;1224.0;696.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c][c]c([c][c])[C][O];111.0797:[C]([C])[C][C][C]C([c])=O;115.0062:[c]1[c][c][c][c]c1C([C])=O;131.0496:[C]([C])C(c1[c][c][c][c][c]1)=O 206.130679816 CNP0140358 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H7O]+;111.0797:[C7H11O]+;115.0062:[C8H5O-2H]+;131.0496:[C9H7O]+ UHFFFAOYSA GGGCQMJCBODCQF 94.73449348639323 91.0542_163.9;95.0487_133.2;111.0797_110.1;115.0062_110.1;131.0496_333.0 5 44 858 858_CNP0140358 0.8973414444676956
0.7977986026040276 InChI=1S/C13H18O2/c1-13(2)11(7-8-12(13)15)9-3-5-10(14)6-4-9/h3-6,11-12,14-15H,7-8H2,1-2H3 1256.0;448.0;1244.0;1056.0;1572.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]1[C][C]([c])[C]([C])[C]1[O];131.0496:[c]1[c]c([c][c]c1[O])[C][C][C] 206.130679816 CNP0069139 C13H18O2 91.0542:[C7H4+2H]+H+;95.0487:[C6H5O+H]+H+;103.0543:[C8H6]+H+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA POHOJJVYKRHKRZ 94.0432774387321 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0069139 0.8881883596644409
0.7904852636372672 InChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14/h4-7,10-15H,3H2,1-2H3 696.0;1060.0;796.0;696.0 2 91.0542:[C]([C])=[C][C]=[C]C#[C];95.0487:C([C])#C[C]=[C][C][O];103.0543:[C](=[C])[C]=[C]C#C[C]=[C];131.0496:[C](=[C])[C]=[C]C#C[C]=[C][C][O] 206.130679816 CNP0164853 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H5O+H]+H+;103.0543:[C8H6]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA JZYJTOCTGFUIHS 93.18119224177934 91.0542_163.9;95.0487_133.2;103.0543_333.0;131.0496_333.0 4 44 858 858_CNP0164853 0.8552206229308635
0.7645762313863489 InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 1156.0;1932.0;1256.0;808.0;1268.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C]([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]([C])O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C]([C])O[C] 206.130679816 CNP0175096 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H6O]+H+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA IEZPIUQRQRWIFE 90.12707519997308 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0175096 0.8624787153759746
0.7642620517265711 InChI=1S/C13H18O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-5,8-9,14H,6-7H2,1-3H3 1156.0;1324.0;1168.0;1056.0;1224.0 2 91.0542:[c]1[c][c][c]c([C])[c]1;95.0487:[c][c]c([c])[C]([C])[O];103.0543:[c]1[c][c][c]c([C][C])[c]1;111.0797:[C]1[C][c][c]OC1([C])[C];131.0496:[c]1[c]c([c]c([C])c1[O])[C][C] 206.130679816 CNP0321877 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H7]+;111.0797:[C7H10O]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA RUTIRHGKMLWGQH 90.09004018284766 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0321877 0.8814619323084707
0.7623762959111091 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 1244.0;1308.0;1156.0;1156.0;1060.0 2 91.0542:C(=[C])=[C]C([C])([C])[C];95.0487:C(=[C][C]([C])[O])=[C][C];103.0543:C(=[C][C][C])=[C]C([C])=[C];111.0797:C(=[C][C]([C])[O])=[C][C][C];131.0496:C(=[C][C][C])=[C]C([C])=[C][C]=O 206.130679816 CNP0158779 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;103.0543:[C8H8-H]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA ZYHHDRRWYJNBAN 89.86775017537417 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0158779 0.8427108134226762
0.7511255789770169 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3 1408.0;1244.0;1056.0;1244.0;1408.0 2 91.0542:C(#[C])[C]C([C])([C])[C];95.0487:C([C])([C][C]([C])[O])=[C];103.0543:C(#[C])C(=[C][C])[C]([C])[C];111.0797:[C][C][C]([C][C]([C])[C])[O];131.0496:C(#CC([C])=O)[C]=C([C])[C][C] 206.130679816 CNP0301898 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H9O-2H]+;103.0543:[C8H9-2H]+;111.0797:[C7H12O-H]+;131.0496:[C9H7O]+ UHFFFAOYSA SZKRSYBOEULCED 88.54153289376454 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0301898 0.8334296310430414
0.7507685179940845 InChI=1S/C13H18O2/c1-4-7-11-8-9-12(14-5-2)13(10-11)15-6-3/h4,8-10H,1,5-7H2,2-3H3 1324.0;1572.0;820.0;1684.0;1672.0 2 91.0542:[C](=[C])[C]c([c][c])[c];95.0487:[C]([C])O[c][c][c][c];103.0543:[C](=[C])[C]c([c][c])[c][c];111.0797:[C]([C])O[c][c]c([C])[c];131.0496:[C](=[C])[C]c1[c][c]c([c][c]1)[O] 206.130679816 CNP0081615 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;103.0543:[C8H8-H]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA ILODOROHIWUECT 88.49944309193879 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0081615 0.8628623469203943
0.7425720671411056 InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 1684.0;1324.0;908.0;1784.0;1224.0 2 91.0542:[C]([C]=C([C])[C])[c][c];95.0487:c([C])([c][C])c([c])[O];103.0543:[C]([C]=C([C])[C])c([c])[c];111.0797:[C]([C]=C([C])[C])[c][c][O];131.0496:c1([C])c([C])c(c([C])[c][c]1)[O] 206.130679816 CNP0353646 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA WKFUDLTXRQQGHB 87.53325801833293 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0353646 0.8614146451662071
0.7057164042830206 InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3 1201.0;696.0;1201.0;665.0 2 91.0542:[C]([C][N])([C][O])[O];103.0543:[C]([C][N][C])([C][O])[O];105.0455:[C]([C])([C]([C][O])[O])[O];157.0794:[C]1[C][C]([C]([C]([C]1[N][C])[O])[O])[O] 206.126657056 CNP0343680 C8H18N2O4 91.0542:[C3H6NO2+2H]+H+;103.0543:[C4H9NO2]+;105.0455:[C4H6O3+2H]+H+;157.0794:[C7H11NO3]+ UHFFFAOYSA QRJMLIPXTTYRMQ 83.1887689254239 91.0542_163.9;103.0543_333.0;105.0455_128.1;157.0794_112.7 4 44 858 858_CNP0343680 0.8030684837960208
0.6962884870316834 InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3 808.0;1268.0;1256.0;708.0 2 95.0487:[C]([C])=C([C])c([c])o;103.0543:[C]([C])=C([C])[c][c][c][c];111.0797:[C]([C])([C])[C]c([c])c=O;131.0496:[C]([C])=C([C])[c][c][c][c]c=O 206.130679816 CNP0128479 C13H18O2 95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA NRPDUWHDIVSXDI 82.07742047878219 95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0128479 0.8180257434956636
0.6962884870316834 InChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3 808.0;1268.0;1256.0;708.0 2 95.0487:[C]([C])=C([C])c([c])o;103.0543:[C]([C])=C([C])[c][c][c][c];111.0797:[C]([C])[C][C]c([c])c=O;131.0496:[C]([C])=C([C])[c][c][c][c]c=O 206.130679816 CNP0159130 C13H18O2 95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HPIMXIONNKAVCT 82.07742047878219 95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0159130 0.8173806030480868
0.6906697875427422 InChI=1S/C13H18O2/c1-9-3-2-4-11(13(14)15)8-12-7-10(12)6-5-9/h3,8,10,12H,2,4-7H2,1H3,(H,14,15) 1144.0;1256.0;1520.0;1508.0;1639.0 2 91.0542:[C]([C])[C]=[C][C]1[C][C]1;95.0487:[C]1[C][C]1[C]=[C][C]=O;103.0543:[C][C][C][C]=[C][C]1[C][C]1;111.0797:[C]1[C][C]1[C]=C([C])[C][O];131.0496:[C][C][C]C(=[C][C]1[C][C]1)[C]=O 206.130679816 CNP0187763 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H9-2H]+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA UASMTJSLCCDICT 81.41509678811809 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0187763 0.8039261694046236
0.6801982630212218 InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3 908.0;696.0;1784.0;1291.0;2167.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c][c]c([c])[C][C]=O;111.0797:[c][c]c([c])[C][C]O[C];115.0062:[c]1[c]c([c][c][c]1)[C][C]=O;131.0496:[c]1[c]c([c][c][c]1)[C][C]O[C] 206.130679816 CNP0002913 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;111.0797:[C7H8O+2H]+H+;115.0062:[C8H5O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HXVTYMWVMVKVTF 80.18072951476175 91.0542_163.9;95.0487_133.2;111.0797_110.1;115.0062_110.1;131.0496_333.0 5 44 858 858_CNP0002913 0.8138160329684032
0.6231445052104868 InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])[C][C][C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0003032 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA PDGPIBIURNPBSE 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0003032 0.7843114000748235
0.6231445052104868 InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])[C]([C])[C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0079910 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA KVKKTLBBYFABAZ 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0079910 0.7844669811619641
0.6231445052104868 InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])O[C][C][C]([C])[C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0350208 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA JIMGVOCOYZFDKB 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0350208 0.7844669811619641
0.6205380167722415 InChI=1S/C13H18O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h7,10-12H,2-6H2,1H3,(H,14,15) 1144.0;1056.0;1520.0;1244.0 2 91.0542:[C]1[C]C(=[C])[C][C][C]1;95.0487:[C]([C][C]=[C])[C][C]=O;103.0543:[C]1[C][C]=[C][C][C]1[C]=[C];131.0496:[C]1[C]C(=[C])[C][C]([C])[C]1[C]=O 206.130679816 CNP0157425 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H6O]+H+;103.0543:[C8H9-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA PFNVYYPGRXRVNO 73.14807105717271 91.0542_163.9;95.0487_133.2;103.0543_333.0;131.0496_333.0 4 44 858 858_CNP0157425 0.7628015669430829
0.6204740507226734 InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3 360.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c][c])[C][O];111.0797:[C]([C])[C][C][C][C]O[C];131.0496:[c]1[c][c][c]c([c]1)[C]O[C][C] 206.130679816 CNP0185938 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H6O]+H+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HRSXWUSONDBHSP 73.14053083721424 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0185938 0.7805823604522112
0.6036020989005622 InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3 1160.0;696.0;1072.0;1555.0 2 91.0542:[C](=[C][C]=[C][C][C])[C];95.0487:[C](=[C])[C]=[C]C(=[C])[O];111.0797:[C]([C])=[C]C(=[C][C][C])[O];131.0496:[C](=[C][C])[C]=[C][C]=[C]C([C])=O 206.130679816 CNP0277896 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA IRCXTHZTJSCJGT 71.15169099598022 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0277896 0.750712525996355
0.5758928187983168 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3 1539.0;1044.0;1156.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:[C][C]=C(C([C])=[C])[O];111.0797:[C]([C])=C([C]=O)[C]([C])[C];131.0496:[C]([C])=[C]C([C]=C([C])[C]=[C])=O 206.130679816 CNP0367959 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA LXJIURZYUSYVNB 67.88536349455643 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0367959 0.7433656174294861
0.5669830938487137 InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3 348.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C]([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C]([C])[C] 206.130679816 CNP0002894 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA ANJRGSHRMWLHFZ 66.83509876282665 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0002894 0.7585044854019436
0.5476450098685157 InChI=1S/C13H18O2/c1-2-15-13-9-7-12(8-10-13)6-4-3-5-11-14/h7-11H,2-6H2,1H3 708.0;908.0;808.0;1224.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;95.0487:[c]1[c][c][c][c]c1[O];103.0543:[C]([C])c1[c][c][c][c][c]1;111.0797:[C]([C][C][C]=O)[C][c][c] 206.130679816 CNP0182478 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA NKKSMYWBEGMFKS 64.55555503970245 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0182478 0.7581130163992181
0.5442015678214488 InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 1203.0;1784.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c][c])[C]=O;111.0797:[C]([C])[C][C][C][C]O[C];131.0496:[c]1[c][c][c]c([c]1)[C]O[C][C] 206.130679816 CNP0217855 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H4O+2H]+H+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA UUGLJVMIFJNVFH 64.14964736485881 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0217855 0.744592219841574
0.5244916379670375 InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3 1056.0;796.0;1268.0;696.0 2 91.0542:[C]([C])=[C][C]=[C][C][C];95.0487:[C](=[C])[C]=[C][C]O[C];103.0543:[C]([C])=[C][C]=[C][C]([C])[C];111.0797:[C]([C])=[C][C]=[C][C][C][O] 206.130679816 CNP0262986 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA DTLKTHCXEMHTIQ 61.82627101956788 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0262986 0.7060877800468244
0.5200128066366074 InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 696.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C]([C])[C][O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]O[C][C][C] 206.130679816 CNP0003068 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA LZTCJUAHYXNKRE 61.298313241710034 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0003068 0.7252180519780599
0.5200128066366074 InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3 696.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C]([C])[C][O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C][C][C] 206.130679816 CNP0003069 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA SKLXPNZDCBPHCS 61.298313241710034 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0003069 0.7253964044187894
0.5190368104720399 InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3 708.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])[C]([c][c][c])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C][C][C] 206.130679816 CNP0042257 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA SNUDRKNHOSAKGS 61.18326430857832 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0042257 0.735277870008193
0.4764095102243488 InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3 1784.0;1684.0;808.0;1291.0 2 91.0542:[c]([c])c([c])[C]([C])[C];95.0487:[c]([c])[c]C([C])([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]O[C]([C])[C] 206.130679816 CNP0391270 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA LQOHUFIIIKBPQC 56.15842343950069 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0391270 0.7077010297463866
0.409935735629869 InChI=1S/C13H18O2/c1-2-12(14)10-13(15)9-8-11-6-4-3-5-7-11/h3-7,13,15H,2,8-10H2,1H3 348.0;908.0;708.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])C([C][C][C])=O;111.0797:[C]([C])C([C][C][C][C])=O 206.130679816 CNP0272798 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H9O-2H]+;111.0797:[C7H11O]+ UHFFFAOYSA MDWSKRMCMKIOND 48.32259669552834 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0272798 0.6636156138078991
0.392427272022934 InChI=1S/C13H18O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-15H,1H2,2H3 708.0;960.0;448.0 2 91.0542:[C](=[C])[C]=[C][C]=[C][C];95.0487:[C]([C])=[C][C]=[C][C][O];111.0797:[C](=[C])[C]=[C][C]=[C][C][O] 206.130679816 CNP0436817 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA ZZRIFTCWAGMQHH 46.2587258199232 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0436817 0.6291438781635746
0.3500368048348989 InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3 348.0;1684.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C][C][O];111.0797:[C][C][C]O[C][C]([C])[C] 206.130679816 CNP0175627 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA VBTAKMZSMFMLGT 41.261802469205705 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0175627 0.6297784183281266
0.2920675290408066 InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3 1244.0;1392.0;1044.0 2 91.0542:[C]=1[C][C]([C])[C]([C])[C]1;95.0487:C([C])(C([C][C])=[C])=O;111.0797:[C]([C])C([C]([C])[C][C])=O 206.130679816 CNP0400535 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H11O]+ UHFFFAOYSA JJZRURWGJILXRH 34.428473019101354 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0400535 0.5735252172614744
0.2906035643023179 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:C([C])([C]C([C])=O)=[C];111.0797:[C]([C])=C([C]=O)[C]([C])[C] 206.130679816 CNP0003386 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA IVBOBZYOBZBYMI 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0003386 0.5740154596958471
0.2906035643023179 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:[C][C]C(C([C])=[C])=O;111.0797:C([C])([C]=O)=[C][C]([C])[C] 206.130679816 CNP0077158 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA UQQQQVCDQHWDNJ 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0077158 0.5745998709098046
0.2906035643023179 InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C](=[C][C][C])[C]=[C][C];95.0487:[C][C]C(C([C])=[C])=O;111.0797:C([C])(=[C][C]([C])[C])[C]=O 206.130679816 CNP0109580 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA OBHGOXFSRVNKBS 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0109580 0.576027378281256
0.2866441222932467 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3 1903.0;1044.0;1060.0 2 91.0542:[C]([C])=[C][C][C][C][C];95.0487:C([C])(=[C]C([C])=O)[C];111.0797:[C]([C])=[C]C([C][C][C])=O 206.130679816 CNP0077085 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA CATMHDIEBOVJJJ 33.78917013769858 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0077085 0.5715434672572576
0.2866441222932467 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3 1903.0;1044.0;1060.0 2 91.0542:[C](=[C][C][C])[C][C][C];95.0487:C([C])(=[C]C([C])=O)[C];111.0797:[C](=[C]C([C])=O)[C][C][C] 206.130679816 CNP0308093 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA MLYOGKJJENFVJN 33.78917013769858 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0308093 0.5723117402745508
0.2825822881107734 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3 1903.0;1144.0;1060.0 2 91.0542:[C]([C][C][C])=[C][C][C];95.0487:C([C])(=[C][C]=O)[C]=[C];111.0797:[C]([C]C([C])=O)=[C][C][C] 206.130679816 CNP0139387 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H5O+H]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA QATWEJYZQLSRAL 33.310367345006725 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0139387 0.5719186261972085
0.2773755270378822 InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 1880.0;1308.0;1060.0 2 91.0542:[C]([C]=[C][C])[C][C][C];95.0487:[C]1[C]=C([C])O[C]1[C];111.0797:[C]1[C]=C([C])O[C]1[C][C] 206.130679816 CNP0003021 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA PYBOFDINXIGETR 32.696602323938954 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0003021 0.5677532062282781
0.2773755270378822 InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3 1880.0;1308.0;1060.0 2 91.0542:[C](=[C][C][C])[C][C][C];95.0487:[C]1=[C][C]([C])O[C]1[C];111.0797:[C]1=[C][C]([C])O[C]1[C][C] 206.130679816 CNP0208072 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA AYFBPOLMXLMEPR 32.696602323938954 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0208072 0.5687872962451537
0.2729376714945128 InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3 348.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];111.0797:[C]([C])C([C])([C])O[C][C] 206.130679816 CNP0199576 C13H18O2 91.0542:[C7H7]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA ZXFNOEJFYLQUSB 32.173474709105 91.0542_163.9;111.0797_110.1 2 44 858 858_CNP0199576 0.5871081609104697
0.2486906905577574 InChI=1S/C13H18O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-10H,1-8H2 796.0;696.0 2 95.0487:[C]1[C][C][C]C([C]1)=O;111.0797:[C]1[C][C]C2([C])[C]([C]1)O2 206.130679816 CNP0386563 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA DCWMFQNNBBMQRZ 29.31527773076472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0386563 0.5473917233806421
0.2310536572646218 InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3 1156.0;696.0 2 95.0487:[c]1[c][c]oc1[C][C];111.0797:[C]1[C][C]([C]=[C])O[C]1[C] 206.130679816 CNP0109794 C13H18O2 95.0487:[C6H5O+H]+H+;111.0797:[C7H10O]+H+ UHFFFAOYSA CCGNVBQNOBXWAI 27.236251257455955 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0109794 0.5512292155181684
0.2310536572646218 InChI=1S/C13H18O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-8,12H,1,5-6H2,2-4H3 1156.0;696.0 2 95.0487:[c]1[c]c([c]o1)[C][C];111.0797:[C]1[C][C]([C]=[C])O[C]1[C] 206.130679816 CNP0207339 C13H18O2 95.0487:[C6H5O+H]+H+;111.0797:[C7H10O]+H+ UHFFFAOYSA IZZDJZPSWDSRPI 27.236251257455955 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0207339 0.5497989960955312
0.2143178556836205 InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3 1772.0;696.0 2 95.0487:[c]([C])o[c][C]([C])[C];111.0797:[C](=[C][C][C]([C])[C])[C]=O 206.130679816 CNP0324561 C13H18O2 95.0487:[C6H9O-2H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA FBIJIFHUILHPFS 25.26346059812856 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0324561 0.5379188734523095
0.2114424484492356 InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3 1044.0;1044.0 2 95.0487:[C][C]=[C]C1([C])[C]O1;111.0797:C([C])([C])([C])[C]1[C]([C])O1 206.130679816 CNP0392508 C13H18O2 95.0487:[C6H7O]+;111.0797:[C7H11O]+ UHFFFAOYSA UMKVKAWMASXRPJ 24.9245119970531 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0392508 0.5310212008953893
0.2019573630465534 InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3 1256.0;1156.0 2 91.0542:[C]12[C][C]([C][C]1)[C][C]2;111.0797:[C]12[C][C]([C][C]1)[C]([C]2)[O] 206.130679816 CNP0386492 C13H18O2 91.0542:[C7H9-2H]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA BLBJUGKATXCWET 23.80642465628441 91.0542_163.9;111.0797_110.1 2 44 858 858_CNP0386492 0.5239025841534697
0.1812858792105682 InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3 1504.0;1404.0 2 95.0487:[C][C]C(=[C])[C]([C])[O];111.0797:[C]([C][C]([C])[C])[C][C]=O 206.130679816 CNP0310932 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA HTFVHPREQYPFTB 21.36970180027472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0310932 0.5127278487187233
0.1812858792105682 InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3 1504.0;1404.0 2 95.0487:[C][C]=C([C])[C]([C])[O];111.0797:[C]([C][C]([C])[C])[C][C]=O 206.130679816 CNP0315175 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA VXAMURHMZFPMIP 21.36970180027472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0315175 0.5141207897273999
0.1003838234401878 InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3 1392.0 2 111.0797:[C]([C])[C]([C])[C][C][C]=O 206.130679816 CNP0307216 C13H18O2 111.0797:[C7H10O]+H+ UHFFFAOYSA QJHOMNLQPDCBJF 11.833091368338556 111.0797_110.1 1 44 858 858_CNP0307216 0.4661701645663655
1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 448.0;348.0;460.0;360.0;1408.0;708.0;808.0;448.0;348.0;348.0 2 109.0997:[C](=[C])[C][C][C][C][c][c];140.0492:c1([C])[c]c([c]c(=O)o1)O[C];142.0648:[C]([C])[c]oc([c][c]O[C])=O;165.0574:[C]([C])[C][C]c1[c]c([c]c(=O)o1)[O];166.0652:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];167.0593:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];168.0681:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];169.075:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];192.0664:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O];193.0764:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O] 208.109944372 CNP0241112 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WQWQHCFZHDDBLY 801.4372180280193 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0241112 0.906982272426765
0.9478014581478914 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 448.0;448.0;1044.0;348.0;1244.0;1156.0;1408.0;448.0;348.0;348.0 2 109.0997:[C]([C]=[C][C])[C]C(=[C])[C];140.0492:[C](=[C])[C]([C][C]=O)OC([C])=O;142.0648:[C](=[C])[C]([C][C]=O)OC([C])=O;165.0574:[C]([C])C([C][C]=O)([C]=[C])OC([C])=O;166.0652:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;167.0593:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;168.0681:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;169.075:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;192.0664:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O;193.0764:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GEACSAQGZQDKCB 759.6033638609463 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0418025 0.9279693451718353
0.9368933125686596 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;1784.0;972.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:c([c])(c(c([c])O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c(c([c]1)O[C])O[C])[O];166.0652:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0593:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0681:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.075:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C];193.0764:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RRXOQHQFJOQLQR 750.861170014082 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0214823 0.990298274218963
0.9368933125686596 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;1784.0;972.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:[c]([c])c(c([c]O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:[c]1[c]c([C])c(c(c1[O])O[C])O[C];166.0652:[c]1[c][c]c(c(c1O[C])O[C])O[C];167.0593:[c]1[c][c]c(c(c1O[C])O[C])O[C];168.0681:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.075:[c]1[c][c]c(c(c1O[C])O[C])O[C];192.0664:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C];193.0764:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BWDCJRUCCWZCIY 750.861170014082 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0265837 0.9858671715798514
0.9347035309238688 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 448.0;460.0;1584.0;360.0;1224.0;1784.0;808.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:c([c])(c(c([c])O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c(c([c]1)O[C])O[C])[O];166.0652:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0593:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0681:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.075:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O];193.0764:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0286854 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BPLQKQKXWHCZSS 749.106197504592 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0286854 1.0
0.9250219234442688 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;972.0;448.0;348.0;348.0 2 140.0492:[c]([c]c(c([c])O[C])O[C])[O];142.0648:[c]([c]c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c([c]c1[O])O[C])O[C];166.0652:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0593:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0681:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.075:[c]1[c]c(c([c]c1O[C])O[C])O[C];192.0664:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C];193.0764:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RKFAZBXYICVSKP 741.3469969401021 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0204500 0.9744123762326066
0.922832141799478 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 448.0;460.0;1584.0;360.0;1224.0;808.0;448.0;348.0;348.0 2 140.0492:[c]([c]c(c([c])O[C])O[C])[O];142.0648:[c]([c]c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c([c]c1[O])O[C])O[C];166.0652:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0593:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0681:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.075:[c]1[c]c(c([c]c1O[C])O[C])O[C];192.0664:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C];193.0764:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AUNAUZZQBAIQFJ 739.5920244306122 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0143891 0.9813338845303776
0.9201197323387414 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1684.0;972.0;448.0;348.0;348.0 2 140.0492:c([c][c]O[C])([c][c]O[C])[O];142.0648:c([c][c]O[C])([c][c]O[C])[O];165.0574:c1([c]c(c([C])c([c]1)O[C])O[C])[O];166.0652:c1([c]c([c]c([c]1)O[C])O[C])O[C];167.0593:c1([c]c([c]c([c]1)O[C])O[C])O[C];168.0681:c1([c]c([c]c([c]1)O[C])O[C])O[C];169.075:c1([c]c([c]c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C];193.0764:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YBMDBMYALSGVCL 737.4181985382467 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0238736 0.9394277080769012
0.9115127437018208 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 448.0;448.0;1672.0;348.0;1572.0;1772.0;448.0;348.0;348.0 2 140.0492:c([c])([C][C][O])c([C][O])[c][O];142.0648:c([c])([C][C][O])c([C][O])[c][O];165.0574:[C](=[C])[C]([C]c([c])c([C][O])[c][O])[O];166.0652:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];167.0593:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];168.0681:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];169.075:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];192.0664:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O];193.0764:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O] 208.109944372 CNP0132935 C12H16O3 140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OUIAYMYHBTUCQR 730.5202375094742 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0132935 0.907052751863045
0.9056206206820956 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 696.0;448.0;348.0;348.0;1244.0;1268.0;696.0;612.0;612.0;696.0 2 109.0997:[C]([C])[C]=C([C])[c][c][C];140.0492:c1([C])[c]c([C][O])[c]oc1=O;142.0648:C([C])(=[C])c([c][C][O])oc=O;165.0574:[C](=[C])c1c([c]c([C])c(=O)o1)[C][O];166.0652:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];167.0593:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];168.0681:[C]([C])[C]=C([C])c([c][C][O])oc=O;169.075:[C]([C])[C]=C([C])c([c][C][O])oc=O;192.0664:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O];193.0764:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O] 208.109944372 CNP0431198 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LQZCOANANYLYJD 725.7980708282669 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0431198 0.873266126371143
0.90412634929312 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 696.0;448.0;808.0;348.0;1244.0;1768.0;348.0;348.0;448.0;696.0 2 109.0997:[C]([C])[C][C][C][C]=[C][C];140.0492:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];142.0648:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];165.0574:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];166.0652:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];167.0593:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];168.0681:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];169.075:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];192.0664:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1;193.0764:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1 208.109944372 CNP0203151 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BPZGLXVGANTPTC 724.6005061233074 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0203151 0.9157722724121372
0.8967604669067486 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 696.0;448.0;1044.0;348.0;1244.0;1144.0;348.0;348.0;448.0;696.0 2 117.0575:[C]([C])[C][C]([O])O[C]=O;140.0492:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];142.0648:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];165.0574:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;166.0652:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;167.0593:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;168.0681:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];169.075:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];192.0664:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O];193.0764:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 117.0575:[C5H7O3+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JGIFAEPLZJPSHA 718.6972138352522 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0337689 0.9057991054804991
0.8726181145187937 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 1144.0;448.0;348.0;348.0;1408.0;1044.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=[C][C][C][C][C];140.0492:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]([C])[C]([C][C]C(=O)[O])[C]=O;165.0574:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];166.0652:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];167.0593:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];168.0681:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];169.075:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O;192.0664:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O] 208.109944372 CNP0255727 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KJWUKJXAYNQYSS 699.3486341007975 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0255727 0.8944939658317947
0.8707129457933226 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 1156.0;448.0;348.0;348.0;1408.0;1244.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])[C][C]=[C];140.0492:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];142.0648:[C](=[C][C]([C])C(=O)O[C])[C][O];165.0574:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];166.0652:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];167.0593:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];168.0681:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];169.075:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O];192.0664:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O];193.0764:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O] 208.109944372 CNP0225583 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GBGOKTDQCPDZMS 697.821760977582 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0225583 0.830531080127539
0.8693077427787359 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 960.0;448.0;808.0;348.0;1044.0;1692.0;348.0;348.0;448.0;1044.0 2 109.0997:[C]([C])[C][C][C][C][C][C];140.0492:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];142.0648:[C]([C])[C]([C][C]1[C]O1)O[C]=O;165.0574:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;166.0652:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;167.0593:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;168.0681:[C]([C])[C]([C][C]1[C]O1)OC([C]=[C])=O;169.075:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O;192.0664:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2;193.0764:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2 208.109944372 CNP0302876 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 696.6955789828071 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0302876 0.8670606095141498
0.8677702612234061 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 1144.0;448.0;696.0;348.0;796.0;348.0;348.0;448.0;796.0 2 140.0492:[C]([C])([C])C([C]([C]=O)[C]=O)=O;142.0648:[C]([C])([C])C([C]([C]=O)[C]=O)=O;165.0574:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;166.0652:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;167.0593:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;168.0681:[C]=[C]C([C](C([C]([C])[C])=O)[C]=O)=O;169.075:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O;192.0664:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O;193.0764:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KGJFFBOOYRBYNK 695.4633840423342 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0191456 0.8633743074729334
0.8574032718311643 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 1144.0;448.0;808.0;348.0;1244.0;1404.0;348.0;348.0;448.0;1044.0 2 109.0997:[C]([C])[C][C][C]C([C])=[C];140.0492:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];142.0648:[C]([C]C1=[C]C(=O)O[C]1[C])[O];165.0574:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];166.0652:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];167.0593:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];168.0681:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;169.075:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;192.0664:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O];193.0764:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0085940 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KJURTCMSBATNFW 687.1548929044899 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0085940 0.8995959571298701
0.8538814412337 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 1508.0;448.0;348.0;348.0;1936.0;1072.0;696.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=C([C])[c][c][c];140.0492:[c]1[c]c([C]([C])[O])c(=O)o[c]1;142.0648:[C]([C])[c]oc([c][C]([C])[O])=O;165.0574:[c]1[c]c([C]([C])[O])c(=O)oc1[C]=[C];166.0652:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];167.0593:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];168.0681:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];169.075:C([C])(=[C])c([c])oc([c][C]([C])[O])=O;192.0664:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1;193.0764:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1 208.109944372 CNP0071837 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA VSEOEXSPCMUHTQ 684.3323667880921 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0071837 0.8550071174915208
0.8504046840527043 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 1224.0;448.0;1572.0;348.0;1224.0;908.0;348.0;708.0;808.0;908.0;1224.0 2 115.054:[c]1[c][c]c([C])c([c]1)[C][C];117.0575:[C]([C])OC([C][C][O])=O;140.0492:[c]([c])[c][C]([C]C(=O)O[C])[O];142.0648:[C]([C])OC([C][C]([c][c])[O])=O;165.0574:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];166.0652:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];167.0593:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];168.0681:[C]([C])OC([C][C]([c][c][c][c])[O])=O;169.075:[C]([C])OC([C][C]([c]c([C])[c])[O])=O;192.0664:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O];193.0764:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O] 208.109944372 CNP0296270 C12H16O3 115.054:[C9H9-2H]+;117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H12O3]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 681.545964185196 115.054_961.3;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0296270 0.8550543662585545
0.838498380342203 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 1508.0;448.0;348.0;348.0;1772.0;696.0;612.0;612.0;712.0 2 140.0492:c1([C])c([c][c]oc1=O)O[C];142.0648:[C]([C])c([c][c]O[C])oc=O;165.0574:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];166.0652:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];167.0593:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];168.0681:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];169.075:[C]([C])=C([C])c([c][c]O[C])oc=O;192.0664:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C];193.0764:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0210139 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KZSUTXHYJQMHKM 672.0038092624552 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0210139 0.8549112021417838
0.834548690453994 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 696.0;448.0;1044.0;348.0;1244.0;1268.0;1044.0;1044.0;796.0;696.0 2 109.0997:[C]([C])[C][C]=[C][C]=[C][C];140.0492:[C]([C]=[C][C][O])=[C][C]O[C]=O;142.0648:[C]([C]=[C][C][O])=[C][C]O[C]=O;165.0574:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;166.0652:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;167.0593:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];168.0681:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];169.075:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];192.0664:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1;193.0764:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1 208.109944372 CNP0278823 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BYYWZVWSGWORCW 668.8383807863756 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0278823 0.824605975616215
0.833899383371023 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1224.0;348.0;348.0;448.0;1224.0 2 109.0997:[c]([c][c][C])[c][C]([C])[C];140.0492:c([C])([c])c([c][O])OC([C])=O;142.0648:c([C])([c])c([c][O])OC([C])=O;165.0574:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;166.0652:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;167.0593:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;168.0681:[C]([C])([C])c([c])c([c]OC([C])=O)[O];169.075:[C]([C])([C])c([c])c([c]OC([C])=O)[O];192.0664:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O;193.0764:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O 208.109944372 CNP0222629 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IBNFOXCGDBXGSV 668.3180019241534 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0222629 0.9292392080058657
0.8317289683507423 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1684.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[c][c][c][c][C];140.0492:c([C])([c][c][O])[c]OC([C])=O;142.0648:c([C])([c][c][O])[c]OC([C])=O;165.0574:c1([C])[c]c([c][c]c1OC([C])=O)[O];166.0652:c1([C])[c]c([c][c]c1OC([C])=O)[O];167.0593:c1([C])[c]c([c][c]c1OC([C])=O)[O];168.0681:[C]([C])([C])c([c][c]OC([C])=O)[c][O];169.075:[C]([C])([C])c([c][c]OC([C])=O)[c][O];192.0664:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O;193.0764:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O 208.109944372 CNP0245370 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CWCSFUVEQALPSV 666.5785505483334 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0245370 0.9271811291146865
0.8317289683507423 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1684.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[c][c][c][c][C];140.0492:c([C])([c][c]OC([C])=O)[c][O];142.0648:c([C])([c][c]OC([C])=O)[c][O];165.0574:c1([C])[c]c([c][c]c1[O])OC([C])=O;166.0652:c1([C])[c]c([c][c]c1[O])OC([C])=O;167.0593:c1([C])[c]c([c][c]c1[O])OC([C])=O;168.0681:[C]([C])([C])c([c][c][O])[c]OC([C])=O;169.075:[C]([C])([C])c([c][c][O])[c]OC([C])=O;192.0664:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O];193.0764:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O] 208.109944372 CNP0340243 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GVKOUUKWAMUVSI 666.5785505483334 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0340243 0.9242858846819361
0.8297262915000075 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 696.0;448.0;1656.0;348.0;1856.0;1392.0;796.0;696.0;696.0;696.0 2 109.0997:C([C])(=[C])[C]C([C])([C])[C];140.0492:C([C])(=O)O[C]([C])[C]C([C])=O;142.0648:C([C])(=O)O[C]([C])[C]C([C])=O;165.0574:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;166.0652:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;167.0593:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;168.0681:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;169.075:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;192.0664:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O;193.0764:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O 208.109944372 CNP0107815 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KGXJGLWCNAGVOS 664.9735307844714 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0107815 0.8730866440580196
0.8276840876823566 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 1508.0;448.0;1044.0;348.0;1244.0;1404.0;348.0;348.0;448.0;1244.0 2 109.0997:[C]([C])[C][C]C([C])=[C][C];140.0492:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;142.0648:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;165.0574:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;166.0652:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;167.0593:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;168.0681:C1([C])=C([C])C([C])([C]C1=O)O[C]=O;169.075:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O;192.0664:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O;193.0764:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O 208.109944372 CNP0122661 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QKLQQLIQCZVCLR 663.336832638207 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0122661 0.8780502772894161
0.8268907318600296 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 1224.0;448.0;1572.0;348.0;1324.0;696.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C])C(=O)O[C][C][O];140.0492:c([c])([c])[C]([C]OC([C])=O)[O];142.0648:[C]([C])[C]C(=O)O[C][C]([c])[O];165.0574:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];166.0652:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];167.0593:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];168.0681:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];169.075:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];192.0664:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O];193.0764:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O] 208.109944372 CNP0018655 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H8O3]+;142.0648:[C7H11O3-H]+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 662.701007755055 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0018655 0.8672976971245807
0.8267428755481855 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 1224.0;448.0;1572.0;348.0;1324.0;708.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C][O])OC([C][C])=O;140.0492:[c]([c])c([c])O[C][C]O[C]=O;142.0648:[C]([C]O[c])OC([C]([C])[C])=O;165.0574:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;166.0652:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;167.0593:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;168.0681:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;169.075:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;192.0664:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O;193.0764:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O 208.109944372 CNP0002509 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H11O3-H]+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 662.5825102038227 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0002509 0.8200091371927534
0.8230345014300204 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 1672.0;448.0;696.0;348.0;796.0;348.0;348.0;448.0;1572.0 2 140.0492:c([c])(c(c([c])O[C])=O)O[C];142.0648:c([c])(c(c([c])O[C])=O)O[C];165.0574:[c]1[c][c][c]c(c(c1O[C])=O)O[C];166.0652:[c]1[c][c][c]c(c(c1O[C])=O)O[C];167.0593:[c]1[c][c][c]c(c(c1O[C])=O)O[C];168.0681:[C]([C])[c][c]c(c([c]O[C])=O)O[C];169.075:[C]([C])[c][c]c(c([c]O[C])=O)O[C];192.0664:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C];193.0764:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C] 208.109944372 CNP0234020 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JPBHGQAHCMRPCG 659.6104811671535 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0234020 0.876903854229703
0.8209726826409227 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 1224.0;448.0;1572.0;348.0;1572.0;1056.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C])[C]([C]([C][O])[O])[O];140.0492:c1([c])[c]O[C]([C]([C])[O])[C]1[O];142.0648:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];165.0574:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];166.0652:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];167.0593:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];168.0681:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];169.075:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];192.0664:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O];193.0764:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O] 208.109944372 CNP0192356 C12H16O3 117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 657.958062852741 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0192356 0.8562085521948094
0.8183298216194791 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1224.0;448.0;1572.0;348.0;1224.0;908.0;348.0;1672.0;1572.0;1324.0;1224.0 2 115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0575:C([C])(=O)O[C][C]([C])[O];140.0492:c([c])([c])C([C])([C]O[C]=O)[O];142.0648:C([C])(=O)O[C]C([C])([c][c])[O];165.0574:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];166.0652:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];167.0593:[c]([c])c([c])C([C])([C]OC([C])=O)[O];168.0681:[c]([c])c([c])C([C])([C]OC([C])=O)[O];169.075:[c]([c])c([c])C([C])([C]OC([C])=O)[O];192.0664:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O];193.0764:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 115.054:[C9H9-2H]+;117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QRGXNNLNKJPFIX 655.8399756680806 115.054_961.3;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0236641 0.8582006162646467
0.8151270626352619 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 696.0;448.0;1492.0;348.0;1392.0;1144.0;1408.0;1308.0;796.0;696.0 2 109.0997:C([C])(=[C])[C]1[C][C][C]1[C];140.0492:[C]([C]C(=O)[O])[C]([C])[C][C]=O;142.0648:[C]([C]C(=O)[O])[C]([C])[C][C]=O;165.0574:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;166.0652:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;167.0593:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;168.0681:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;169.075:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;192.0664:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O;193.0764:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O 208.109944372 CNP0072811 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ONBITTFKDNJNTM 653.2731654177553 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0072811 0.888210419412785
0.8119170340124351 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 1144.0;448.0;960.0;348.0;1592.0;1244.0;796.0;696.0;696.0;796.0 2 109.0997:[C]([C])[C]1[C][C][C][C]=[C]1;140.0492:[C]1[C][C]([C]C1=O)[C]C(=O)[O];142.0648:[C]([C][C]C(=[C])C(=O)[O])[C]=O;165.0574:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];166.0652:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];167.0593:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];168.0681:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];169.075:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O];192.0664:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O;193.0764:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O 208.109944372 CNP0276170 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ONMAUQRMJXNSCG 650.7005290084867 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0276170 0.9043245711836422
0.8096455880379946 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1224.0;448.0;960.0;348.0;960.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[C][c][c][c][C];140.0492:c([C])([c])c(C([C])=O)oc=O;165.0574:c1([C])[c]c([C])c(=O)oc1C([C])=O;166.0652:c1([C])[c]c([C])c(=O)oc1C([C])=O;167.0593:c1([C])[c]c([C])c(=O)oc1C([C])=O;168.0681:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;169.075:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;192.0664:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O;193.0764:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O 208.109944372 CNP0352046 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H7O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FPUGWADQANRFDU 648.8801076658301 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0352046 0.8013044268035343
0.8088058864507472 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1508.0;448.0;1044.0;348.0;1244.0;348.0;348.0;448.0;1408.0 2 140.0492:[C]([C])[C]C([C]([C]=O)[C]=O)=O;142.0648:[C]([C])[C]C([C]([C]=O)[C]=O)=O;165.0574:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;166.0652:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;167.0593:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;168.0681:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;169.075:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;192.0664:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O;193.0764:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O 208.109944372 CNP0183094 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FCVXRNBJCWRZTA 648.2071395617729 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0183094 0.8331929324441716
0.8073585121648493 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 1672.0;448.0;1224.0;348.0;1324.0;1784.0;348.0;348.0;448.0;1572.0 2 109.0997:[C]([C])[C]c([c][c][c])[c];140.0492:C([C])(=O)Oc([c])c([c])O[C];142.0648:C([C])(=O)Oc([c])c([c])O[C];165.0574:[c]1[c][c][c]c(c1OC([C])=O)O[C];166.0652:[c]1[c][c][c]c(c1OC([C])=O)O[C];167.0593:[c]1[c][c][c]c(c1OC([C])=O)O[C];168.0681:[C]([C])[c][c]c([c]OC([C])=O)O[C];169.075:[C]([C])[c][c]c([c]OC([C])=O)O[C];192.0664:[C]([C])c1[c][c]c(c([c]1)O[C])OC([C])=O;193.0764:[C]([C])c1[c][c]c(c([c]1)O[C])OC([C])=O 208.109944372 CNP0412953 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IXIJPFDYLOLJQN 647.0471599406376 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0412953 0.9277934267627511
0.8071060474675388 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 1520.0;448.0;796.0;348.0;1756.0;708.0;796.0;696.0;696.0;796.0 2 109.0997:[C]([C])[C]1[C][C][c][c][C]1;140.0492:c1([C][O])[c]oc([C])[c]c1=O;142.0648:[C]([C])[c]o[c]c([C][O])c=O;165.0574:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;166.0652:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;167.0593:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;168.0681:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;169.075:[C]1[C][C][C]c(c1o)c([c][C][O])=O;192.0664:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O;193.0764:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O 208.109944372 CNP0342117 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CVHITWPBDVBDIQ 646.8448253359747 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0342117 0.7961881156799993
0.8061531213239783 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1224.0;448.0;1572.0;348.0;1224.0;1684.0;908.0;1672.0;1572.0;1324.0;1224.0 2 109.0997:[c]([c][c][C])[c][C]([C])[C];115.054:[c]1[c]c([C])[c][c]c1[C][C];140.0492:[C]([C]OC([C])=O)c([c])[c][O];142.0648:[C]([C])([C]OC([C])=O)[c][c][O];165.0574:[c]([c])c([C][C]OC([C])=O)c([c])[O];166.0652:[c]([c])c([C][C]OC([C])=O)c([c])[O];167.0593:[C]([C])([C]OC([C])=O)c([c])c([c])[O];168.0681:[C]([C])([C]OC([C])=O)c([c])c([c])[O];169.075:[C]([C])([C]OC([C])=O)c([c])c([c])[O];192.0664:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O];193.0764:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O] 208.109944372 CNP0134357 C12H16O3 109.0997:[C8H11+H]+H+;115.054:[C9H9-2H]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FUTSRKUYVFCLHC 646.0811148584935 109.0997_118.7;115.054_961.3;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0134357 0.8611506644049504
0.8057834764145178 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 1224.0;448.0;1572.0;348.0;1572.0;348.0;348.0;448.0;1324.0 2 140.0492:[C]([C])[C]OC(c([c])[c][O])=O;142.0648:[C]([C])[C][C]OC([c][c][O])=O;165.0574:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];166.0652:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0593:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0681:[C]([C])[C][C][C]OC(c([c])[c][O])=O;169.075:[C]([C])[C][C][C]OC(c([c])[c][O])=O;192.0664:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;193.0764:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O 208.109944372 CNP0241972 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 645.7848676705972 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0241972 0.8522279781115332
0.8057834764145178 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 1224.0;448.0;1572.0;348.0;1572.0;348.0;348.0;448.0;1324.0 2 140.0492:[c]([c])c([c]C(=O)O[C][C])[O];142.0648:[C]([C][C][C])OC([c][c][O])=O;165.0574:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];166.0652:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0593:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0681:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;169.075:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;192.0664:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C];193.0764:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C] 208.109944372 CNP0415725 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 645.7848676705972 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0415725 0.8562272475819329
0.8054639351226439 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 1060.0;448.0;1044.0;348.0;960.0;1520.0;696.0;796.0;896.0;960.0 2 109.0997:[C]([C])[c][c][c][c][C][C];140.0492:[C](=[C][C]([C])[O])c([c])oc=O;142.0648:C([C])(=[C][C]([C])[O])[c]oc=O;165.0574:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];166.0652:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];167.0593:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];168.0681:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;169.075:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;192.0664:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O];193.0764:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O] 208.109944372 CNP0131674 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GCFLNLMFXNZUSH 645.5287753865928 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0131674 0.8309729142207278
0.8048893027291443 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 1224.0;448.0;1572.0;348.0;1672.0;348.0;348.0;448.0;1324.0 2 140.0492:[C]([C])OC([c][c][c]O[C])=O;142.0648:[C]([C])OC([c][c][c]O[C])=O;165.0574:[c]1[c][c]c([c]c1C(=O)O[C])O[C];166.0652:[c]1[c][c]c([c]c1C(=O)O[C])O[C];167.0593:[c]1[c][c]c([c]c1C(=O)O[C])O[C];168.0681:[C]([C])[C][C]OC([c][c][c]O[C])=O;169.075:[C]([C])[C][C]OC([c][c][c]O[C])=O;192.0664:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O;193.0764:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O 208.109944372 CNP0094907 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 645.0682435997576 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0094907 0.8590502741446782
0.8010732511817454 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 1224.0;448.0;1584.0;348.0;1784.0;360.0;360.0;460.0;1324.0 2 140.0492:[C]([C]c([c])[c][c][O])C(=O)[O];142.0648:[C]([C]c([c])[c][c][O])C(=O)[O];165.0574:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];166.0652:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];167.0593:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];168.0681:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];169.075:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];192.0664:[c]1[c][c]c([c]c1[C][C]C(=O)[O])O[C][C];193.0764:[c]1[c][c]c([c]c1[C][C]C(=O)[O])O[C][C] 208.109944372 CNP0398655 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QXOWDBUIALLDFJ 642.0099178637588 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0398655 0.9228193370408392
0.7989652708528189 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1592.0;448.0;808.0;348.0;1416.0;348.0;348.0;448.0;1244.0 2 109.0997:[C]([C])[C][C][C][C][C]=[C];140.0492:[C]1[C]C(C(C1=O)=C([C])[O])=O;165.0574:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;166.0652:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;167.0593:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;168.0681:[C]([C])[C]O[C]=C1C([C][C]C1=O)=O;169.075:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O;192.0664:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1;193.0764:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1 208.109944372 CNP0228188 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AFHDYMGMZUYZQT 640.3205039732861 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0228188 0.8496696026281632
0.7955567138386161 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 1508.0;448.0;1408.0;348.0;1439.0;348.0;908.0;348.0;448.0;1408.0 2 109.0997:[C]([C])[C][C][C]C(=[C])[C];119.9738:[C]1=[C]C([C]=C(C1=O)[O])=O;140.0492:[C]([C])C(C(=[C][C]=O)O[C])=O;165.0574:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;166.0652:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;167.0593:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;168.0681:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;169.075:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;192.0664:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O;193.0764:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 109.0997:[C8H12]+H+;119.9738:[C6H2O3-2H]+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WLWIMKWZMGJRBS 637.5887595223336 109.0997_118.7;119.9738_75.4;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0193014 0.8482002099707379
0.7947408118175323 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 1144.0;448.0;1656.0;348.0;1756.0;1156.0;796.0;696.0;696.0;796.0 2 109.0997:[C]1[C]=[C][C]([C])[C][C][C]1;140.0492:[C]([C])([C][C]O[C]=O)[C][C]=O;142.0648:[C]([C])([C][C]O[C]=O)[C][C]=O;165.0574:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;166.0652:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;167.0593:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;168.0681:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;169.075:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O;192.0664:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2;193.0764:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2 208.109944372 CNP0098539 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AACLWACKHXOGDA 636.9348652763726 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0098539 0.8659040211877879
0.7947297850910348 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 1672.0;448.0;1572.0;348.0;1772.0;2167.0;348.0;348.0;448.0;1572.0 2 109.0997:[c][c]c([c])[C][C]([C])[C];140.0492:[c]([c]c([c]O[C])O[C])[C]=O;142.0648:[c]([c]c([c]O[C])O[C])[C]=O;165.0574:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;166.0652:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;167.0593:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;168.0681:[C]([C])C([c][c]c([c]O[C])O[C])=O;169.075:[C]([C])C([c][c]c([c]O[C])O[C])=O;192.0664:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O;193.0764:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O 208.109944372 CNP0078144 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FGVRUUHJVIWSEN 636.9260280473645 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0078144 0.9379942458477669
0.7880756864749963 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1224.0;448.0;1672.0;348.0;1967.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[C][C][c][c][C];140.0492:c([c])([c]c([c]C([C])=O)[O])[O];165.0574:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];166.0652:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];167.0593:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];168.0681:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;169.075:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;192.0664:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O;193.0764:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O 208.109944372 CNP0115578 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NGAJEWUVPCMBSA 631.5931857640426 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0115578 0.8799098035090086
0.7858732214671647 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 1656.0;448.0;1244.0;348.0;1408.0;1392.0;796.0;696.0;696.0;796.0 2 109.0997:[C][C][C]([C])[C]([C])[C]=[C];140.0492:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];142.0648:[C]([C])[C]([C]=[C]C([C][O])=O)[O];165.0574:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];166.0652:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];167.0593:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];168.0681:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];169.075:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O];192.0664:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O];193.0764:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O] 208.109944372 CNP0275645 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H5O3+2H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YYZLPVJGLXFPJT 629.8280483353619 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0275645 0.8277530506886316
0.7848824582068876 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 1144.0;448.0;1392.0;348.0;1592.0;796.0;696.0;696.0;796.0 2 140.0492:[C](=[C]C([C]=[C][C][O])=O)[C][O];142.0648:[C](=[C]C([C]=[C][C][O])=O)[C][O];165.0574:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;166.0652:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;167.0593:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;168.0681:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;169.075:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O];192.0664:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O;193.0764:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O 208.109944372 CNP0080116 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MPVZRKBKGSHLGP 629.0340137843211 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0080116 0.8712478519490015
0.7828133106546631 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1672.0;448.0;1572.0;348.0;1772.0;348.0;348.0;448.0;1572.0 2 140.0492:[c]([c][c][C]O[C]=O)[c]O[C];142.0648:[c]([c][c][C]O[C]=O)[c]O[C];165.0574:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;166.0652:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;167.0593:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;168.0681:[C]([C])C(=O)O[C][c][c][c][c]O[C];169.075:[C]([C])C(=O)O[C][c][c][c][c]O[C];192.0664:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C];193.0764:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0281073 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MEPOOZLETHNMSR 627.3757219263769 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0281073 0.8449327663551046
0.7729115888752622 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1508.0;448.0;348.0;348.0;696.0;796.0;896.0;1160.0 2 140.0492:c1([C])c([c][c]oc1=O)O[C];165.0574:c1([C])c([c]c([C]=[C])oc1=O)O[C];166.0652:c1([C])c([c]c([C]=[C])oc1=O)O[C];167.0593:c1([C])c([c]c([C]=[C])oc1=O)O[C];168.0681:c1([C])c([c]c([C][C])oc1=O)O[C];169.075:[C]([C])C(=[C])c([c][c]O[C])oc=O;192.0664:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C];193.0764:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0357342 C12H16O3 140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WOFOASAKJXKYLB 619.4401135698064 140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0357342 0.8196253755699343
0.7720906225774239 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 612.0;448.0;712.0;348.0;1144.0;1244.0;1144.0;712.0;612.0 2 109.0997:[C](=[C])[C]=[C][C][C][C][C];140.0492:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]1[C][C]([C]C(=O)[O])[C]C1=O;165.0574:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;166.0652:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;167.0593:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];168.0681:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];169.075:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C][C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA GZTJZQTVWWHUNH 618.782160623972 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 9 39 604 604_CNP0337423 0.845120243223323
0.7711145656257995 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 1224.0;448.0;1584.0;348.0;1324.0;696.0;708.0;808.0;908.0;1324.0 2 117.0575:[C]([C])OC([C]O[C])=O;140.0492:[C]([C])OC([C]([c][c][c])[O])=O;142.0648:[C]([C])O[C]([c])C(=O)O[C][C];165.0574:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];166.0652:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];167.0593:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];168.0681:[C]([C])O[C]([c][c][c])C(=O)O[C][C];169.075:[C]([C])O[C]([c][c][c])C(=O)O[C][C];192.0664:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O;193.0764:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O 208.109944372 CNP0390404 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H8O3]+;142.0648:[C7H11O3-H]+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 617.9999122560253 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0390404 0.8076748798772527
0.7668134703618826 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 1224.0;448.0;1932.0;348.0;2132.0;808.0;708.0;708.0;808.0 2 140.0492:c([c][c][O])([C][C][O])c([c])[O];142.0648:c([c][c][O])([C][C][O])c([c])[O];165.0574:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];166.0652:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];167.0593:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];168.0681:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];169.075:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O];192.0664:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O];193.0764:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O] 208.109944372 CNP0275519 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA XTOWVQLHFKLDOP 614.5528544332383 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0275519 0.855661586298402
0.766127850817123 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 448.0;348.0;348.0;1244.0;1404.0;1856.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])[C][C][C];117.0575:[C]([C][C]O[C]=O)[C][O];140.0492:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];142.0648:[C](=[C]C1([C])[C]OC1=O)[C][O];165.0574:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];166.0652:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];167.0593:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];168.0681:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];192.0664:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O];193.0764:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O] 208.109944372 CNP0224266 C12H16O3 109.0997:[C8H12]+H+;117.0575:[C5H6O3+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UGNVBODTSYDQPO 614.0033734126604 109.0997_118.7;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0224266 0.8221091114325175
0.7639129816978968 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 1144.0;448.0;960.0;348.0;1044.0;696.0;796.0;896.0;1044.0 2 109.0997:[C]([C])[C]([C])C(=[C][C])[C];140.0492:[C]([C])C(C(=[C])[C]C(=O)[O])=O;165.0574:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];166.0652:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];167.0593:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];168.0681:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];169.075:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];192.0664:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O;193.0764:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O 208.109944372 CNP0431764 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MZCVJQJMKGISLR 612.2282948674516 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0431764 0.8530306175231821
0.763227736465001 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 1672.0;448.0;1268.0;348.0;2032.0;808.0;708.0;708.0;808.0 2 140.0492:[c]1[c]c([c]c([C][O])c1[O])[O];142.0648:[c]([c]c([C]([C])[O])[c][O])O[C];165.0574:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];166.0652:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];167.0593:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];168.0681:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];169.075:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C];192.0664:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C];193.0764:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C] 208.109944372 CNP0330762 C12H16O3 140.0492:[C7H5O3+2H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OGDIMNNYYGBSQY 611.6791138343326 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0330762 0.8527160465661926
0.7603506732224726 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 1224.0;448.0;1672.0;348.0;1224.0;1772.0;348.0;1772.0;1672.0;1324.0;1224.0 2 109.0997:[c]([c])c([C][C])c([C])[c];117.0575:[C]([C])[C]([C]C(=O)[O])[O];140.0492:[C]([C][c][c])[C]([C]C(=O)[O])[O];142.0648:[C]([C][c][c])[C]([C]C(=O)[O])[O];165.0574:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];166.0652:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];167.0593:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];168.0681:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];169.075:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O];192.0664:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O];193.0764:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 109.0997:[C8H10+2H]+H+;117.0575:[C5H9O3]+;140.0492:[C7H9O3-H]+;142.0648:[C7H10O3]+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 609.37332827315 109.0997_118.7;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0081058 0.8331551948208116
0.7591887412192433 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1772.0;448.0;1672.0;348.0;2067.0;348.0;348.0;448.0;1672.0 2 109.0997:[C]([C])[C][C][C]c([c])[c];140.0492:[c]([c]c([c][c][O])O[C])[C]=O;165.0574:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;166.0652:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;167.0593:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;168.0681:[C]([C])C([c][c]c([c][c][O])O[C])=O;169.075:[C]([C])C([c][c]c([c][c][O])O[C])=O;192.0664:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O;193.0764:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O 208.109944372 CNP0190688 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA POKNVCOSKICLQR 608.4421127209442 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0190688 0.9187228505485067
0.7561084917022547 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1772.0;448.0;1684.0;348.0;1584.0;808.0;708.0;708.0;808.0 2 140.0492:c([C])([c]O[C])c([c][C][O])[O];142.0648:c([C])([c]O[C])c([c][C][O])[O];165.0574:c1([C])c([c][c]c([C][O])c1[O])O[C];166.0652:c1([C])c([c][c]c([C][O])c1[O])O[C];167.0593:c1([C])c([c][c]c([C][O])c1[O])O[C];168.0681:c1([C])c([c][c]c([C][O])c1[O])O[C];169.075:[C]1[C]c([c][c]O[C])c([C]O1)[c][O];192.0664:[C]1[C]c2[c]c(c([C])c(c2[C]O1)[O])O[C];193.0764:[C]1[C]c2[c]c(c([C])c(c2[C]O1)[O])O[C] 208.109944372 CNP0342213 C12H16O3 140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OQMJILQCXYKZEM 605.9734861172167 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0342213 0.864841891206788
0.755951646927863 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 448.0;348.0;348.0;1244.0;1144.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=[C][C][C]=[C][C];140.0492:[C]1[C]C([C]C(=O)[O])=[C]C1=O;142.0648:[C]([C]C(=O)[O])=C([C])C([C])=O;165.0574:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];166.0652:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];167.0593:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];168.0681:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];192.0664:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0107902 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QAAHGFINENUHAR 605.847784877566 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0107902 0.8761712741732157
0.7503507063894908 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 448.0;348.0;348.0;1672.0;1324.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])c([c])[c];140.0492:[c]1[c]c(c(c([c]1)O[C])[O])[O];142.0648:[c]([C])[c]c(c([c][O])[O])O[C];165.0574:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];166.0652:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];167.0593:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];168.0681:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];192.0664:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O];193.0764:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BQCQHESFXOXBSX 601.3589826741526 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0400425 0.9028457394504265
0.7500791513570438 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 1224.0;448.0;1584.0;348.0;1572.0;1044.0;1056.0;1056.0;1156.0;1256.0 2 117.0575:[C]([C][C]O[C])([C][O])[O];140.0492:c1([c])[c][C]([C]([C][C]1[O])[O])[O];142.0648:[c]1[c][C]([C][C]([C]1[O])[O])O[C];165.0574:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];166.0652:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];167.0593:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];168.0681:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];169.075:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O];192.0664:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O];193.0764:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O] 208.109944372 CNP0308962 C12H16O3 117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 601.1413483644068 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0308962 0.7870902554361823
0.7428839272243832 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1144.0;448.0;1044.0;348.0;1592.0;1044.0;1044.0;1044.0;1044.0 2 109.0997:[C]=[C]C(=[C])[C]([C])[C][C];140.0492:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;165.0574:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;166.0652:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;167.0593:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];168.0681:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];169.075:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];192.0664:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O];193.0764:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JWUYTXSKGNYNRH 595.3748279524392 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0357212 0.8375248032838438
0.7353291780663821 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 448.0;348.0;348.0;1672.0;712.0;612.0;612.0;712.0 2 140.0492:c1([c][c]c(c([c]1)[O])[O])[C][O];142.0648:[c]([c]c(c([c][C])[O])[O])[C][O];165.0574:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];166.0652:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];167.0593:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];168.0681:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];192.0664:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O];193.0764:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IGPVDMRGJYQIFC 589.3201708043513 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0187823 0.8261277644178093
0.7353291780663821 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 448.0;348.0;348.0;1672.0;712.0;612.0;612.0;712.0 2 140.0492:[c]1[c]c([c]c(c1[O])O[C])[O];142.0648:[c]([C])c(c([c][c][O])O[C])[O];165.0574:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];166.0652:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];167.0593:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];168.0681:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];192.0664:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O];193.0764:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA SOEJSSSCVQVNAV 589.3201708043513 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0329153 0.8886223634739967
0.7296397766868652 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1572.0;448.0;1256.0;348.0;1572.0;1044.0;1044.0;1144.0;1244.0 2 140.0492:c1([C][O])c([c]c([c][c]1)[O])[O];142.0648:[C]([C])O[C][c]c([c][c][O])[O];165.0574:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];166.0652:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];167.0593:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];168.0681:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];169.075:[C]([C])[C]([C])O[C][c]c([c][c][O])[O];192.0664:c1([C])c([c]c(c2[C]O[C]([C])[C]c12)[O])[O];193.0764:c1([C])c([c]c(c2[C]O[C]([C])[C]c12)[O])[O] 208.109944372 CNP0219460 C12H16O3 140.0492:[C7H5O3+2H]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NHADDZMCASKINP 584.7604727905065 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0219460 0.8379336860614155
0.7253527635389003 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 696.0;708.0;796.0;808.0;1392.0;1604.0;1492.0;1072.0;796.0;696.0 2 109.0997:[C](=[C][C])[C][C][C][C][C];140.0492:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]1[C][C]([C]C(=O)[O])[C]C1=O;155.154:[C](=[C][C][C][O])[C][C][C]([C][C])[C];165.0574:[C](=[C])[C][C]([C][C]C(=O)O[C])[C]=O;166.0652:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];167.0593:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;168.0681:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;169.075:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;193.0764:[C](=[C])[C][C]1[C]([C][C]C1=O)[C]C(=O)O[C] 208.109944372 CNP0274371 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;155.154:[C10H16O+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA DINQMNROFIPFOH 581.324700899552 109.0997_118.7;140.0492_603.2;142.0648_207.3;155.154_115.0;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 10 39 604 604_CNP0274371 0.8348051696220454
0.7149967608368131 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1772.0;448.0;1224.0;348.0;1572.0;696.0;796.0;896.0;1672.0 2 109.0997:[C]([C])[C]([C])c([c][C])[c];140.0492:[c]([C])c([c]c([c][C]=O)[O])[O];165.0574:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];166.0652:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];167.0593:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];168.0681:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];169.075:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];192.0664:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O];193.0764:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O] 208.109944372 CNP0278112 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FJQJNRSBMDNOON 573.0250149041005 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0278112 0.8366124522326346
0.7097476867655557 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1672.0;448.0;1944.0;348.0;2144.0;1056.0;1056.0;1156.0;1256.0 2 140.0492:[c]([c][c][C][C]([O])[O])c([c])[O];142.0648:[c]([c][c][C][C]([O])[O])c([c])[O];165.0574:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];166.0652:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];167.0593:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];168.0681:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];169.075:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O];192.0664:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2;193.0764:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2 208.109944372 CNP0120683 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LZNLGTWGIXTYMF 568.818211583209 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0120683 0.7978110732125072
0.7000539268933008 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 1224.0;460.0;360.0;1772.0;908.0;1784.0;1684.0;1584.0;1324.0 2 109.0997:[C][C][C]c([c][c][c])[c];115.054:[C][C][C]c1[c][c][c][c][c]1;165.0574:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];166.0652:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];167.0593:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];168.0681:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];169.075:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];192.0664:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O];193.0764:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 109.0997:[C8H10+2H]+H+;115.054:[C9H9-2H]+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 561.0492716389574 109.0997_118.7;115.054_961.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0184870 0.9002496906074446
0.699740114326851 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 908.0;460.0;360.0;808.0;708.0;708.0;808.0 2 165.0574:[c]1[c]c([c]c(c1O[C])O[C])[C][O];166.0652:[c]1[c]c([c]c(c1O[C])O[C])[C][O];167.0593:[c]1[c]c([c]c(c1O[C])O[C])[C][O];168.0681:[c]1[c]c([c]c(c1O[C])O[C])[C][O];169.075:[c]1[c]c([c]c(c1O[C])O[C])[C][O];192.0664:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O];193.0764:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0177270 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA DARGUPSDBIBHDD 560.7977705687197 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0177270 0.8346223656142213
0.6873018698510399 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1572.0;448.0;348.0;2044.0;808.0;708.0;708.0;808.0 2 109.0997:[C]([C])[C]c([c][C])[c][C];165.0574:c1([C])[c]c([C][O])c(c([C])c1[O])[O];166.0652:c1([C])[c]c([C][O])c(c([C])c1[O])[O];167.0593:c1([C])[c]c([C][O])c(c([C])c1[O])[O];168.0681:c1([C])[c]c([C][O])c(c([C])c1[O])[O];169.075:[C]([C])([C])O[C][c]c(c([C])[c][O])[O];192.0664:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O];193.0764:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O] 208.109944372 CNP0215174 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 550.8292985188732 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0215174 0.8213200245977124
0.6873018698510399 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1572.0;448.0;348.0;2044.0;808.0;708.0;708.0;808.0 2 109.0997:[C]([C])[C]c([c][C])[c][C];165.0574:c1([C])[c]c([C][O])c([c]c1[O])O[C];166.0652:c1([C])[c]c([C][O])c([c]c1[O])O[C];167.0593:c1([C])[c]c([C][O])c([c]c1[O])O[C];168.0681:c1([C])[c]c([C][O])c([c]c1[O])O[C];169.075:[C]([C])([C])O[C][c]c([c][c][O])O[C];192.0664:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O];193.0764:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O] 208.109944372 CNP0245919 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 550.8292985188732 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0245919 0.8280921050026536
0.6870343718102565 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1772.0;448.0;1572.0;348.0;1772.0;1672.0;1572.0;1572.0;1672.0 2 140.0492:c([C]=O)([c][c]O[C])[c]O[C];142.0648:c([C]=O)([c][c]O[C])[c]O[C];165.0574:c([C])(c([C]=O)[c]O[C])c([c])O[C];166.0652:c([C])(c([C]=O)[c]O[C])c([c])O[C];167.0593:c([C])(c([C]=O)[c]O[C])c([c])O[C];168.0681:c([C])(c([C]=O)[c]O[C])c([c])O[C];169.075:c([C])(c([C]=O)[c]O[C])c([c])O[C];192.0664:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C];193.0764:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C] 208.109944372 CNP0362023 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OZPXKDPPORMRFL 550.6149156332398 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0362023 0.7855512599867523
0.672360877872297 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1672.0;448.0;1672.0;348.0;1672.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[c][c][c][C]C([C])([C])[C];140.0492:[c]([c]c([C])c([c])[O])C(=O)[O];165.0574:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];166.0652:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];167.0593:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];168.0681:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];169.075:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];192.0664:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O];193.0764:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PZYGTLTUCDNZNO 538.8550314728506 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0081555 0.8003088032942535
0.6630929260296432 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1492.0;448.0;348.0;1592.0;1044.0;1044.0;1144.0;1244.0 2 155.154:[C]([C])[C]([C])C(=[C])C([C])([C][C])[O];165.0574:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;166.0652:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;167.0593:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;168.0681:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;169.075:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O];192.0664:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O;193.0764:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O 208.109944372 CNP0263376 C12H16O3 155.154:[C10H16O+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OQEKJZFTTUNKRZ 531.4273499312565 155.154_115.0;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0263376 0.8083748784187021
0.6525904093416999 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 1672.0;448.0;348.0;2067.0;708.0;808.0;908.0;1572.0 2 109.0997:[C]([C])[C][C][C]c([c])[c];165.0574:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;166.0652:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;167.0593:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;168.0681:[C]([C][c][c]c([c][O])O[C])C([C])=O;169.075:[C]([C][c][c]c([c][O])O[C])C([C])=O;192.0664:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O;193.0764:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 208.109944372 CNP0158112 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MDOAFJBLZREPFB 523.0102421745783 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0158112 0.8858196473440949
0.6413329087334673 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1672.0;448.0;348.0;696.0;796.0;896.0;1572.0 2 165.0574:[c]1[c]c([C]=O)c([c]c1O[C])O[C];166.0652:[c]1[c]c([C]=O)c([c]c1O[C])O[C];167.0593:[c]1[c]c([C]=O)c([c]c1O[C])O[C];168.0681:c([C])([c]O[C])c([c]C([C])=O)O[C];169.075:c([C])([c]O[C])c([c]C([C])=O)O[C];192.0664:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C];193.0764:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C] 208.109944372 CNP0076690 C12H16O3 165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AEDLWPLURGCFTR 513.9880622051676 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0076690 0.8139151493789888
0.6394999633986409 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 1672.0;448.0;348.0;720.0;820.0;920.0;1572.0 2 165.0574:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];166.0652:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];167.0593:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];168.0681:[C](=[C][C]O[C])[c][c]c([c][O])O[C];169.075:[C](=[C][C]O[C])[c][c]c([c][O])O[C];192.0664:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O];193.0764:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O] 208.109944372 CNP0100720 C12H16O3 165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FXTHXNMWVSIYKM 512.5190715952269 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0100720 0.8141558283462262
0.6323431070093948 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 1224.0;448.0;348.0;1672.0;1572.0;1324.0;1224.0 2 165.0574:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];166.0652:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];167.0593:[C]([C]C([C])=O)c([c][c][O])[c]O[C];168.0681:[C]([C]C([C])=O)c([c][c][O])[c]O[C];169.075:[C]([C]C([C])=O)c([c][c][O])[c]O[C];192.0664:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O];193.0764:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O] 208.109944372 CNP0062809 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA XJZLTDROZZMTHP 506.7833005208035 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0062809 0.8151129540163481
0.6323431070093948 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1224.0;448.0;348.0;1672.0;1572.0;1324.0;1224.0 2 165.0574:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];166.0652:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];167.0593:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;168.0681:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;169.075:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;192.0664:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2;193.0764:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2 208.109944372 CNP0152133 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QIFZQSKMBSFFET 506.7833005208035 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0152133 0.7942827642499791
0.6283845952420077 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 1803.0;448.0;348.0;1044.0;1044.0;1144.0;1244.0 2 165.0574:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;166.0652:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;167.0593:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;168.0681:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;169.075:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O;192.0664:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O;193.0764:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YKWSUSNJLLZKDK 503.6108018624176 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0102888 0.7043459785160311
0.6280551181696786 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 448.0;1224.0;348.0;1324.0;348.0;348.0;448.0 2 140.0492:c([C]=O)(c([c])O[C])[c]O[C];142.0648:c([C]=O)(c([c])O[C])[c]O[C];165.0574:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];166.0652:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];167.0593:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];192.0664:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C];193.0764:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C] 208.109944372 CNP0319120 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JPAGXQONFKYUJT 503.3467466741661 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0319120 0.8292703207455632
0.6245424747404239 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1224.0;448.0;348.0;1772.0;1672.0;1572.0;1324.0 2 165.0574:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];166.0652:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];167.0593:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];168.0681:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];169.075:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];192.0664:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O];193.0764:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O] 208.109944372 CNP0354162 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 500.5315834962999 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0354162 0.7480869295789903
0.6198158251917558 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 1492.0;1392.0;796.0;1656.0;796.0;696.0;696.0;796.0 2 140.0492:[C]([C])C(=[C]C([C])=O)O[C][O];142.0648:[C]([C][C][C]O[C]([C])[O])[C]=O;165.0574:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;166.0652:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;167.0593:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;168.0681:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;169.075:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O];193.0764:[C]1[C][C]C2=C([C]([C])[C]C([C])([O])O2)C1=O 208.109944372 CNP0231955 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA ZPAFPTCWXXUNSP 496.7434706314219 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 8 39 604 604_CNP0231955 0.7452283282156454
0.6163423988033132 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 1672.0;448.0;348.0;1784.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C])c([c][c])[c][c];165.0574:[C]([C][C]O[C]=O)[c][c][c][c]O[C];166.0652:[C]([C][C]O[C]=O)[c][c][c][c]O[C];167.0593:[C]([C][C]O[C]=O)[c][c][c][c]O[C];168.0681:[C]([C][C]O[C]=O)[c][c][c][c]O[C];169.075:[C]([C][C]O[C]=O)[c][c][c][c]O[C];192.0664:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C];193.0764:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0417711 C12H16O3 109.0997:[C8H10+2H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MAPCCKNBCOANEQ 493.95973744964334 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0417711 0.7964225383016641
0.6154693676863591 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 1672.0;448.0;348.0;2067.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C]c([c])[c])[C][C];165.0574:[C]([C][C][c][c]c([c][O])O[C])[C]=O;166.0652:[C]([C][C][c][c]c([c][O])O[C])[C]=O;167.0593:[C]([C][C][c][c]c([c][O])O[C])[C]=O;168.0681:[C]([C][C][c][c]c([c][O])O[C])[C]=O;169.075:[C]([C][C][c][c]c([c][O])O[C])[C]=O;192.0664:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O;193.0764:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O 208.109944372 CNP0313182 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GSNZRKKZTDECQE 493.2600578200197 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0313182 0.8697514467824041
0.6152017983673858 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 1672.0;448.0;348.0;2167.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C][C])c([c][c])[c];165.0574:[C]([C][C]=O)[c][c]c([c]O[C])O[C];166.0652:[C]([C][C]=O)[c][c]c([c]O[C])O[C];167.0593:[C]([C][C]=O)[c][c]c([c]O[C])O[C];168.0681:[C]([C][C]=O)[c][c]c([c]O[C])O[C];169.075:[C]([C][C]=O)[c][c]c([c]O[C])O[C];192.0664:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0267914 C12H16O3 109.0997:[C8H10+2H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RVTJUTXCUYSHAZ 493.04561780939207 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0267914 0.8692147052529194
0.6123833809438763 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1772.0;448.0;348.0;2067.0;1672.0;1572.0;1572.0;1672.0 2 109.0997:[C]([C])([C][C])c([c])[c][C];165.0574:c([C])(c([c][c][C]C([C])=O)[O])[c][O];166.0652:c([C])(c([c][c][C]C([C])=O)[O])[c][O];167.0593:c([C])(c([c][c][C]C([C])=O)[O])[c][O];168.0681:c([C])(c([c][c][C]C([C])=O)[O])[c][O];169.075:c([C])(c([c][c][C]C([C])=O)[O])[c][O];192.0664:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O;193.0764:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O 208.109944372 CNP0219373 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NIJXMDSDVNFHJC 490.786833190253 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0219373 0.7780185083135905
0.6032853239310142 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];166.0652:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];167.0593:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];168.0681:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];169.075:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];192.0664:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O];193.0764:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O] 208.109944372 CNP0091337 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UQCZHQXVWIAYFM 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0091337 0.7988047412849384
0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];166.0652:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];167.0593:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];168.0681:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];169.075:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];192.0664:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O];193.0764:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O] 208.109944372 CNP0174938 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OWGMKPUUVAPERD 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0174938 0.7396220110206921
0.6032853239310142 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C][C][O])[c][c]c([c]O[C])O[C];166.0652:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0593:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0681:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.075:[C](=[C][C][O])[c][c]c([c]O[C])O[C];192.0664:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0205385 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CHBJKIQNRSVFBW 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0205385 0.8192014868076585
0.6032853239310142 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[c]([c][c][C]=O)[c]O[C][C][C][C][O];166.0652:[c]([c][c][C]=O)[c]O[C][C][C][C][O];167.0593:[c]([c][c][C]=O)[c]O[C][C][C][C][O];168.0681:[c]([c][c][C]=O)[c]O[C][C][C][C][O];169.075:[c]([c][c][C]=O)[c]O[C][C][C][C][O];192.0664:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O;193.0764:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O 208.109944372 CNP0270249 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QUQDYOKYXXSYLD 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0270249 0.742285367924339
0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];166.0652:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];167.0593:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];168.0681:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];169.075:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];192.0664:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O];193.0764:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O] 208.109944372 CNP0288152 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IMZFUPJSYGVBOH 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0288152 0.754505692175547
0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;166.0652:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;167.0593:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;168.0681:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;169.075:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;192.0664:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C];193.0764:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C] 208.109944372 CNP0434408 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA TZZLZSQGHOZVTL 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0434408 0.7860737521764338
0.5971859898385935 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;166.0652:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;167.0593:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;168.0681:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;169.075:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;192.0664:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O];193.0764:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O] 208.109944372 CNP0125478 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UEOWFGJMGUIGHC 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0125478 0.7470328852676617
0.5971859898385935 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];166.0652:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];167.0593:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];168.0681:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];169.075:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];192.0664:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O];193.0764:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O] 208.109944372 CNP0191833 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA HJXARZMWFOEQTO 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0191833 0.810050450886451
0.5971859898385935 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[C](=[C][C][O])[c][c]c([c]O[C])O[C];166.0652:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0593:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0681:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.075:[C](=[C][C][O])[c][c]c([c]O[C])O[C];192.0664:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0199393 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LRQNQHSEOIQDTL 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0199393 0.8110973537648442
0.4527732970023376 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 460.0;360.0;958.0;1058.0;1070.0;970.0 2 114.0897:[C]([C][N]c([c])[n])O[C];154.0748:[C]([C][N]c([c])nc(=[N])[n])O[C];165.0574:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];166.0652:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];192.0664:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O];193.0764:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 114.0897:[C5H9N2O]+H+;154.0748:[C6H11N4O-H]+;165.0574:[C6H8N5O-H]+;166.0652:[C6H8N5O]+;192.0664:[C7H9N6O-H]+;193.0764:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 362.8693715469276 114.0897_118.7;154.0748_105.6;165.0574_98.0;166.0652_107.4;192.0664_88.6;193.0764_999.0 6 39 604 604_CNP0196455 0.5981588198629147
0.4186860144798653 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 448.0;348.0;708.0 2 115.054:[C]([C])[C]C#CC#C[C]=[C];192.0664:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O];193.0764:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 115.054:[C9H7]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FRCQILBDHYIEHQ 335.5505546719823 115.054_961.3;192.0664_88.6;193.0764_999.0 3 39 604 604_CNP0106638 0.5871457912257423
0.2689682204477088 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 1224.0;1772.0;896.0;1324.0 2 109.0997:[c]([c][c][c][C][C][C])[c];115.054:[c]1[c][c]c([C][C][C])[c][c]1;168.0681:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O];169.075:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 109.0997:[C8H10+2H]+H+;115.054:[C9H9-2H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 215.5611423335588 109.0997_118.7;115.054_961.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0201270 0.5958680131197422
0.2689046066253142 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 1224.0;1672.0;908.0;1324.0 2 109.0997:[C]([C][C][C])[C][c][c][c];115.054:[C]([C])[C]c1[c][c][c][c][c]1;168.0681:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O];169.075:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 109.0997:[C8H11+H]+H+;115.054:[C9H9-2H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 215.5101598487107 109.0997_118.7;115.054_961.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0194118 0.6296744074451349
0.2470243562414515 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 1224.0;1324.0;348.0;1324.0 2 117.0575:[C]([C][C][O])C(=O)O[C];142.0648:[C]([C][C][O])C(=O)O[C][C][c];168.0681:[c]([c])[c][C][C]OC([C][C][C][O])=O;169.075:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 117.0575:[C5H9O3]+;142.0648:[C7H11O3-H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 197.97451285131132 117.0575_81.1;142.0648_207.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0286415 0.5739602539149975
0.0190797347227456 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 796.0 2 109.0997:[C]([C][C]=[C])=[C][C][C][C] 208.109944372 CNP0135072 C12H16O3 109.0997:[C8H11+H]+H+ UHFFFAOYSA ZRIOISYGDYRQIK 15.291209516909912 109.0997_118.7 1 39 604 604_CNP0135072 0.44265606569287347
1.0 InChI=1S/C15H28O4/c1-11(2)7-5-3-4-6-8-14(17)13-9-12(10-16)19-15(13)18/h11-14,16-17H,3-10H2,1-2H3 796.0;348.0;796.0;348.0;696.0;1244.0;796.0;896.0;1244.0;796.0;1056.0;1256.0;796.0;796.0;348.0;1056.0;1056.0;1244.0;796.0;1244.0;696.0;796.0;1056.0;896.0;448.0;1244.0;448.0;1256.0;1156.0;1244.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])[C][C][O];83.0485:[C]([C])[C][C]([C])[O];83.0854:[C][C][C][C][C][C];87.0446:[C]1[C][C]C(=O)O1;97.0655:[C]([C])[C][C]([C][C])[O];97.0996:[C]([C][C][C][C][C])[C];101.0596:[C]([C][C][C][O])[C][O];111.0438:[C]([C])[C][C]([C][C]=O)[O];111.1165:[C]([C][C][C][C][C])[C][C];113.0961:[C]([C][C][C])[C][C][C][O];115.0397:[C]1([C][C]C(=O)O1)[C][O];115.0751:[C]([C][C][C]([C])[O])[C][O];116.0787:[C]([C][C][C]([C])[O])[C][O];125.0962:[C]([C][C])[C][C][C]([C][C])[O];129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;139.1103:[C]([C][C][C])[C][C][C]([C][C])[O];141.0519:[C]([C])[C]([C]1[C][C]OC1=O)[O];143.0698:[C]([C])[C]([C]1[C][C]OC1=O)[O];143.1068:[C]([C])[C][C]([C][C][C][C][O])[O];144.0714:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0653:[C]1([C][C]([C][O])C(=O)O1)[C][O];153.1281:[C]([C][C][C][C][C])[C][C][C]([C])[O];161.0801:[C]1([C][C]([C]([C])[O])C(=O)O1)[C][O];164.1517:[C]([C][C][C][C]([C])[C])[C][C][C][C][C];165.1626:[C]([C][C][C][C]([C])[C])[C][C][C][C][C];167.1425:[C]([C][C][C][C][C])[C][C][C]([C][C])[O] 272.198759376 CNP0226469 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H9]+;69.0694:[C5H10-H]+;71.0855:[C5H11]+;73.0638:[C4H8O]+H+;83.0485:[C5H9O-2H]+;83.0854:[C6H12-H]+;87.0446:[C4H4O2+2H]+H+;97.0655:[C6H11O-2H]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.0438:[C6H9O2-2H]+;111.1165:[C8H16-H]+;113.0961:[C7H14O-H]+;115.0397:[C5H7O3]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H15O-2H]+;129.0541:[C6H7O3+H]+H+;139.1103:[C9H17O-2H]+;141.0519:[C7H9O3]+;143.0698:[C7H9O3+H]+H+;143.1068:[C8H15O2]+;144.0714:[C7H9O3+2H]+H+;147.0653:[C6H9O4+H]+H+;153.1281:[C10H19O-2H]+;161.0801:[C7H11O4+H]+H+;164.1517:[C12H22-2H]+;165.1626:[C12H22-H]+;167.1425:[C11H21O-2H]+ UHFFFAOYSA BYJHCUIKVIAEAC 460.3361037013464 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;147.0653_208.1;153.1281_122.1;161.0801_999.0;164.1517_61.1;165.1626_86.0;167.1425_86.0 30 59 1118 1118_CNP0226469 0.8968609905617
0.8723702622978959 InChI=1S/C15H28O4/c1-11(2)6-5-8-14(3,17)12-7-9-15(4,18)13(10-16)19-12/h6,12-13,16-18H,5,7-10H2,1-4H3 348.0;448.0;348.0;448.0;696.0;1156.0;348.0;808.0;1168.0;808.0;808.0;696.0;1244.0;696.0;708.0;1168.0;1068.0;1056.0;796.0;1168.0;808.0;1244.0;1056.0;448.0;1168.0;808.0;1044.0;808.0 2 55.0538:C([C])([C])=[C];57.0696:C([C])([C])=[C];69.0694:[C]([C])=C([C])[C];71.0855:[C]([C])=C([C])[C];73.0638:[C]([C])[C]([C])[O];83.0485:[C]([C])C([C])([C])[O];83.0854:[C]([C][C])=C([C])[C];87.0446:[C]([C][O])[C]([C])[O];97.0655:[C]([C])C([C])([C][C])[O];101.0596:[C]([C][O])C([C])([C])[O];111.1165:[C]([C][C][C][C])=C([C])[C];113.0961:[C]([C][C][C]([C])[O])=[C][C];115.0397:[C]([C][O])([C]([C])[O])O[C];115.0751:[C]1[C][C]O[C]C1([C])[O];116.0787:[C]([C])C([C])([C][C][O])[O];121.1011:[C]([C][C][C]([C])[C])=C([C])[C];123.1177:[C]([C][C][C]([C])[C])=C([C])[C];125.0962:[C]([C][C]C([C])([C])[O])=[C][C];129.0541:[C]1[C][C]O[C]([C][O])[C]1[O];135.1163:[C]([C][C][C]([C])[C][C])=C([C])[C];139.1103:[C]([C][C]C([C])([C])[O])=C([C])[C];143.0698:[C]([C])C([C])([C]O[C][C][O])[O];143.1068:[C]([C][C]C([C])([C])[O])[C]([C])[O];144.0714:[C]1[C][C]O[C]([C][O])C1([C])[O];149.1301:[C]([C][C][C]([C])[C][C][C])=C([C])[C];153.1281:[C]([C][C]C([C])([C][C])[O])=C([C])[C];161.0801:[C]([C][O])([C]([C])[O])O[C][C]([C])[O];167.1425:[C]([C][C]C([C])([C][C][C])[O])=C([C])[C] 272.198759376 CNP0373498 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H11]+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.1165:[C8H13+H]+H+;113.0961:[C7H12O]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;125.0962:[C8H13O]+;129.0541:[C6H10O3-H]+;135.1163:[C10H16-H]+;139.1103:[C9H16O-H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;149.1301:[C11H18-H]+;153.1281:[C10H18O-H]+;161.0801:[C7H13O4]+;167.1425:[C11H20O-H]+ UHFFFAOYSA RWJGQGLUCXVLMN 401.58352753113496 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;149.1301_102.7;153.1281_122.1;161.0801_999.0;167.1425_86.0 28 59 1118 1118_CNP0373498 0.745293013023452
0.8588214892473263 InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3 796.0;696.0;1044.0;1144.0;1144.0;1244.0;796.0;1144.0;696.0;796.0;796.0;1156.0;696.0;796.0;1244.0;1144.0;1044.0;1244.0;796.0;696.0;1056.0;1044.0;796.0;1244.0;796.0;1144.0;1044.0;1044.0;1044.0;1044.0;1044.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C][C][O];79.0545:[C]1[C][C][C]([C])[C]1;81.0689:[C]1[C][C]([C])[C][C]1;83.0485:[C]([C])([C])[C]([C])[O];83.0854:[C]1[C][C]([C])[C][C]1;87.0446:C([C])([C][O])([C])[O];95.0859:[C]1[C][C]([C])[C]([C])[C]1;97.0655:[C]([C])([C])C([C])([C])[O];97.0996:[C]1[C][C]([C])[C]([C])[C]1;101.0596:[C]([C])C([C])([C][O])[O];111.0438:[C]([C])([C][C][O])[C]([C])[O];111.1165:[C]1[C][C]([C])[C]([C][C])[C]1;113.0961:[C]([C][C][C])[C][C]([C])[O];115.0397:[C]([C][C][O])[C]([C][O])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];121.1011:[C]1[C][C]([C])[C]([C])[C]1[C][C];123.1177:[C]1[C][C]([C])[C]([C][C][C])[C]1;125.0962:[C]1[C][C]([C])[C][C]1[C]([C])[O];129.0541:[C]([C])([C][C][O])[C]([C][O])[O];139.1103:[C]1[C][C]([C])[C]([C])[C]1[C]([C])[O];143.0698:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];143.1068:[C]([C][C][C])[C]C([C])([C][O])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C]1[C][C]([C])[C]([C][C][C][C][O])[C]1;161.0801:[C]([C][C]([C]([C])[O])[O])[C]([C][O])[O];167.1425:[C]1[C][C]([C])[C]([C][C]([C])[C]([C])[O])[C]1 272.198759376 CNP0354834 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;95.0859:[C7H12-H]+;97.0655:[C6H10O-H]+;97.0996:[C7H12]+H+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;111.1165:[C8H13+H]+H+;113.0961:[C7H13O]+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;121.1011:[C9H13]+;123.1177:[C9H15]+;125.0962:[C8H14O-H]+;129.0541:[C6H11O3-2H]+;139.1103:[C9H16O-H]+;143.0698:[C7H12O3-H]+;143.1068:[C8H15O2]+;144.0714:[C7H12O3]+;153.1281:[C10H17O]+;161.0801:[C7H13O4]+;167.1425:[C11H18O]+H+ UHFFFAOYSA KFZFUCCFQQZMRH 395.3465381351019 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;161.0801_999.0;167.1425_86.0 31 59 1118 1118_CNP0354834 0.7764869362643108
0.782370298083633 InChI=1S/C15H28O4/c1-9(2)10-4-6-14(3)11(17)5-7-15(19,8-16)13(14)12(10)18/h9-13,16-19H,4-8H2,1-3H3 796.0;696.0;796.0;696.0;1144.0;1256.0;1056.0;1244.0;796.0;796.0;1256.0;1056.0;1244.0;1156.0;1044.0;1392.0;796.0;1592.0;1392.0;1492.0;1492.0;1492.0;1492.0;1056.0;1044.0;1244.0;1044.0;1144.0;1044.0;796.0;1392.0;1056.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C][C][O];79.0545:[C]([C])([C])[C]([C])[C];81.0689:[C]([C])([C])[C]([C])[C];83.0485:[C]([C])[C]([C])[C][O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C])[C]([C][O])[O];93.0693:[C][C][C]([C]([C])[C])[C];95.0859:[C][C][C]([C]([C])[C])[C];97.0655:[C][C][C]([C][C])[C][O];97.0996:[C][C][C]([C]([C])[C])[C];101.0596:[C]([C])C([C][O])([C])[O];111.1165:[C]([C][C][C]([C])[C])[C][C];113.0961:[C][C][C]([C]([C])[C])[C][O];115.0397:[C]([C][O])C([C])([C][O])[O];115.0751:[C]([C])([C])[C][C]([C][O])[O];116.0787:[C]([C])([C])[C][C]([C][O])[O];123.1177:[C]([C][C][C]([C])[C])[C]([C])[C];125.0962:[C]([C])C([C])([C]([C][C])[O])[C];129.0541:[C]([C][O])([C][C])[C]([C][O])[O];135.1163:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];139.1103:[C]1[C][C]([C][C])[C]([C][C]1[C])[O];141.0519:[C]1[C][C]([C][C]C1([C][O])[O])[O];143.0698:[C]1[C][C]([C][C]C1([C][O])[O])[O];143.1068:[C]1[C][C][C]([C]C1([C])[C][O])[O];144.0714:[C]1[C][C]([C][C]C1([C][O])[O])[O];153.1281:[C]1[C][C]([C]([C])[C])[C]([C][C]1[C])[O];161.0801:[C]([C][C][O])C([C][O])([C][C][O])[O];167.1425:[C]1[C][C]([C]([C])[C])[C]([C]C1([C])[C])[O] 272.198759376 CNP0239827 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H9O-2H]+;83.0854:[C6H12-H]+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H11O-2H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H9O2]+;111.1165:[C8H15]+;113.0961:[C7H14O-H]+;115.0397:[C5H9O3-2H]+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;123.1177:[C9H16-H]+;125.0962:[C8H14O-H]+;129.0541:[C6H10O3-H]+;135.1163:[C10H15]+;139.1103:[C9H15O]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H11O3]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H11O3]+H+;153.1281:[C10H18O-H]+;161.0801:[C7H13O4]+;167.1425:[C11H18O]+H+ UHFFFAOYSA MPIMWQFKDRBXGO 360.1532946714805 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;161.0801_999.0;167.1425_86.0 32 59 1118 1118_CNP0239827 0.7687762726859434
0.7620264531188767 InChI=1S/C15H28O4/c1-10-11(5-7-13(10,2)17)15(4)8-6-12(19-15)14(3,18)9-16/h10-12,16-18H,5-9H2,1-4H3 1044.0;1144.0;1044.0;1144.0;696.0;1156.0;796.0;1056.0;808.0;908.0;708.0;796.0;808.0;808.0;348.0;1256.0;808.0;708.0;1168.0;1068.0;1044.0;1244.0;1168.0;808.0;796.0;808.0;696.0;1168.0;808.0;808.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C][C][C][C][C];71.0855:[C][C][C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])[C]([C])[C][C];83.0485:[C]1[C][C]O[C]1[C];83.0854:[C]([C])[C]([C])[C][C];87.0446:C([C])([C][O])([C])[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]1[C][C][C]C1([C])[O];97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0397:[C][C][C]([C]([C][O])[O])[O];115.0751:[C][C][C]C([C])([C][O])[O];116.0787:[C][C][C]C([C])([C][O])[O];121.1011:[C]1[C][C]([C]([C])[C]1[C])[C][C];123.1177:[C]1[C][C]([C]([C])[C]1[C])[C][C];125.0962:[C]1[C][C]OC1([C])[C][C][C];129.0541:C([C])([C][O])([C]O[C][C])[O];135.1163:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C];139.1103:[C]1[C][C]([C]([C])C1([C])[O])[C][C];143.0698:[C]1[C][C]([C]([C][O])[O])O[C]1[C];143.1068:[C]1[C][C](C([C])([C])[O])O[C]1[C];144.0714:[C]1[C][C]([C]([C][O])[O])O[C]1[C];149.1301:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C][C];153.1281:[C]1[C][C]([C]([C])C1([C])[O])[C]([C])[C];167.1425:[C]1[C][C]([C]([C])C1([C])[O])[C]([C])[C][C] 272.198759376 CNP0072304 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H10O-H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H13O]+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H16-H]+;139.1103:[C9H16O-H]+;143.0698:[C7H12O3-H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H12O3]+;149.1301:[C11H18-H]+;153.1281:[C10H18O-H]+;167.1425:[C11H20O-H]+ UHFFFAOYSA BAVIKCCFWXFUME 350.7882883461004 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;149.1301_102.7;153.1281_122.1;167.1425_86.0 30 59 1118 1118_CNP0072304 0.6886914786984026
0.7448169454559869 InChI=1S/C15H28O4/c1-7-15(17,8-2)14(5)10-9-11(12(16)18-6)13(3,4)19-14/h11,17H,7-10H2,1-6H3 1056.0;1156.0;708.0;808.0;696.0;1256.0;1068.0;1056.0;696.0;1168.0;1068.0;1068.0;696.0;1168.0;1068.0;808.0;1056.0;708.0;808.0;1168.0;796.0;808.0;1168.0;1256.0;808.0;708.0;708.0;1156.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C]([C][C]([C])[C])=O;83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C])C(=O)O[C];95.0859:[C]([C])[C]([C][C])[C][C];97.0655:[C]([C])([C]=O)[C]([C])[C];97.0996:[C]([C])[C]([C][C])[C][C];101.0596:[C][C][C]C(=O)O[C];111.0438:[C]([C])([C]=O)C([C])([C])[O];111.1165:[C]([C])[C]([C][C])[C]([C])[C];113.0961:[C]([C])C([C][C])([C][C])[O];115.0397:C([C][C]([C])[O])(=O)O[C];115.0751:C([C][C]([C])[C])(=O)O[C];116.0787:C([C][C]([C])[C])(=O)O[C];123.1177:[C]([C])[C]([C][C])[C]([C])[C][C];125.0962:[C]1[C][C]C([C])([C])O[C]1[C];129.0541:C([C]C([C])([C])[O])(=O)O[C];139.1103:[C]([C])[C]([C][C])C([C])([C][C])[O];141.0519:[C][C][C](C(=O)O[C])[C]([C])[O];143.0698:[C]([C])(C(=O)O[C])C([C])([C])[O];143.1068:[C][C][C](C(=O)O[C])[C]([C])[C];144.0714:[C]([C])(C(=O)O[C])C([C])([C])[O];153.1281:[C]([C])[C]([C][C])[C]([C])O[C]([C])[C];167.1425:[C]([C])[C]([C][C])C([C])([C])O[C]([C])[C] 272.198759376 CNP0298361 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H11-2H]+;83.0485:[C5H6O]+H+;83.0854:[C6H11]+;87.0446:[C4H6O2]+H+;95.0859:[C7H12-H]+;97.0655:[C6H8O]+H+;97.0996:[C7H12]+H+;101.0596:[C5H8O2]+H+;111.0438:[C6H8O2-H]+;111.1165:[C8H14]+H+;113.0961:[C7H14O-H]+;115.0397:[C5H7O3]+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;123.1177:[C9H16-H]+;125.0962:[C8H14O-H]+;129.0541:[C6H10O3-H]+;139.1103:[C9H16O-H]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H18O-H]+;167.1425:[C11H20O-H]+ UHFFFAOYSA IVCYUKRQVKOTOV 342.8661306419472 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;129.0541_624.4;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 29 59 1118 1118_CNP0298361 0.7623008551394517
0.7383890191235464 InChI=1S/C15H28O4/c1-8(2)14-10(4)13(18)7-9(3)11(16)5-6-12(17)15(14)19/h7-8,10-19H,5-6H2,1-4H3 796.0;696.0;1044.0;1144.0;1060.0;1056.0;1056.0;796.0;796.0;796.0;1156.0;1056.0;796.0;1156.0;696.0;1244.0;1520.0;796.0;696.0;696.0;1056.0;1244.0;1056.0;1044.0;1244.0;1044.0;696.0;1044.0;796.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]([C])=[C][C][C][C];81.0689:[C][C][C]C([C])=[C];83.0485:C([C])(=[C])[C]([C])[O];83.0854:[C]([C])([C])[C][C][C];87.0446:[C]([C])[C]([C][O])[O];93.0693:[C]([C])([C])[C]([C][C])[C];95.0859:[C]([C])([C])[C][C]([C])[C];97.0655:[C]([C])=[C][C]([C][C])[O];97.0996:[C]([C])([C])[C][C]([C])[C];101.0596:C([C])(=[C][C][O])[C][O];111.0438:[C](=[C][C]([C][C])[O])[C][O];111.1165:[C]([C])([C])[C][C]([C])[C][C];113.0961:[C]([C])([C])[C][C]([C])[C][O];115.0751:C([C])(=[C][C][O])[C]([C])[O];116.0787:[C]([C])([C])[C][C]([C][O])[O];125.0962:C([C])(=[C][C]([C][C])[O])[C][C];129.0541:[C]([C][C][O])[C]([C]([C])[O])[O];135.1163:[C]([C])([C])[C][C]([C])[C][C]=[C][C];139.1103:[C]([C])[C][C]([C])[C]([C]=[C][C])[O];141.0519:[C]([C][C]([C]=[C])[O])[C]([C][O])[O];143.0698:[C]([C][C]([C]=[C])[O])[C]([C][O])[O];143.1068:C([C])(=[C][C]([C][C])[O])[C]([C])[O];144.0714:[C]([C][C]([C]=[C])[O])[C]([C][O])[O];153.1281:[C]([C])([C])[C][C]([C])[C]([C]=[C][C])[O];167.1425:[C]([C])([C])[C][C]([C])[C]([C]=C([C])[C])[O] 272.198759376 CNP0178840 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H7]+;81.0689:[C6H8]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H12-H]+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H11]+;97.0655:[C6H10O-H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;111.1165:[C8H12+2H]+H+;113.0961:[C7H14O-H]+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;129.0541:[C6H11O3-2H]+;135.1163:[C10H14]+H+;139.1103:[C9H15O]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H11O3]+;143.1068:[C8H14O2]+H+;144.0714:[C7H11O3]+H+;153.1281:[C10H18O-H]+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA LVGYIMDKRNJZQR 339.9071240791923 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 30 59 1118 1118_CNP0178840 0.738900718586852
0.7226235203684546 InChI=1S/C15H28O4/c1-13-6-4-7-14(2,18)12(13)11(17)10(5-8-13)15(3,19)9-16/h10-12,16-19H,4-9H2,1-3H3 1044.0;1144.0;1044.0;1144.0;696.0;1492.0;1144.0;1044.0;796.0;1492.0;1156.0;1392.0;796.0;1244.0;1392.0;1144.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;1244.0;1056.0;796.0;1592.0;1144.0;1492.0;796.0;1044.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C][C])[C]([C])[C];83.0485:[C][C][C][C]([C])[O];83.0854:[C]([C])[C]([C])[C][C];87.0446:C([C])([C][O])([C])[O];95.0859:[C]([C][C])C([C])([C])[C];97.0655:[C][C][C]C([C])([C])[O];97.0996:[C]([C][C])C([C])([C])[C];101.0596:[C]([C])C([C])([C][O])[O];111.0438:[C][C][C]([C][O])[C]([C])[O];111.1165:[C]([C][C])C([C])([C][C])[C];113.0961:[C]1[C][C]C([C])([C][C]1)[O];115.0397:[C]([C])([C][O])[C]([C][O])[O];115.0751:[C][C][C]C([C])([C][O])[O];116.0787:[C][C][C]C([C])([C][O])[O];121.1011:[C]1[C][C][C]([C])[C]C1([C])[C];123.1177:[C]1[C][C][C]([C])[C]C1([C])[C];125.0962:[C]1[C][C]C([C])([C][C]1[C])[O];129.0541:[C][C][C]([C][O])[C]([C][O])[O];135.1163:[C]1[C][C][C]([C])[C]C1([C])[C][C];139.1103:[C]1[C][C]C([C])([C]C1([C])[C])[O];143.0698:[C]([C])([C]([C])[O])C([C])([C][O])[O];143.1068:[C]1[C][C]C([C])([C]([C][O])[C]1)[O];144.0714:[C]([C])([C]([C])[O])C([C])([C][O])[O];153.1281:[C]1[C][C]C([C])([C]C1([C])[C][C])[O];167.1425:[C]1[C][C]C([C])([C]C1([C])[C][C][C])[O] 272.198759376 CNP0246154 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H11]+;87.0446:[C4H8O2-H]+;95.0859:[C7H12-H]+;97.0655:[C6H10O-H]+;97.0996:[C7H12]+H+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;111.1165:[C8H14]+H+;113.0961:[C7H11O+H]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;121.1011:[C9H13]+;123.1177:[C9H13+H]+H+;125.0962:[C8H14O-H]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H15]+;139.1103:[C9H16O-H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H18O-H]+;167.1425:[C11H19O]+ UHFFFAOYSA DFIZODYMENDZMN 332.64969580936486 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 30 59 1118 1118_CNP0246154 0.7431438026918207
0.7188902426041159 InChI=1S/C15H28O4/c1-4-6-9-18-15(17)11(3)14-8-7-13(19-14)10-12(16)5-2/h11-14,16H,4-10H2,1-3H3 708.0;360.0;1056.0;1156.0;348.0;1168.0;796.0;1068.0;696.0;1168.0;796.0;1068.0;348.0;1256.0;696.0;1056.0;696.0;708.0;708.0;1056.0;1551.0;808.0;708.0;348.0;808.0;708.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])[C][C][C][C];83.0485:[C]1[C][C]([C])O[C]1;83.0854:[C]([C])[C][C][C][C];87.0446:[C]([C])[C]O[C]=O;95.0859:[C]([C])[C][C][C][C][C];97.0655:[C]1[C][C]O[C]1[C][C];97.0996:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]O[C]=O;111.0438:[C]([C])OC([C]([C])[C])=O;113.0961:[C]1[C][C]([C])O[C]1[C][C];115.0397:[C]([C])([C][O])C(=O)O[C];115.0751:[C]([C])[C]OC([C][C])=O;116.0787:[C]([C])[C]([C][C]([C])[O])[O];125.0962:[C]([C])[C][C][C]1[C][C][C]O1;129.0541:[C]([C])OC([C]([C])[C][O])=O;139.1103:[C]([C])[C][C]O[C][C]([C])[C][C];141.0519:[C]1[C][C]O[C]1[C]([C])C(=O)[O];143.0698:[C]1[C][C]O[C]1[C]([C])C(=O)[O];143.1068:[C]([C])[C]([C][C]1[C][C][C]O1)[O];144.0714:[C]1[C][C]O[C]1[C]([C])C(=O)[O];153.1281:[C]([C])[C][C][C]1[C][C][C]([C][C])O1 272.198759376 CNP0436504 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H9]+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H9O]+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H6O2]+H+;95.0859:[C7H12-H]+;97.0655:[C6H10O-H]+;97.0996:[C7H12]+H+;101.0596:[C5H9O2]+;111.0438:[C6H9O2-2H]+;113.0961:[C7H12O]+H+;115.0397:[C5H7O3]+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;129.0541:[C6H9O3]+;139.1103:[C9H16O-H]+;141.0519:[C7H10O3-H]+;143.0698:[C7H10O3]+H+;143.1068:[C8H15O2]+;144.0714:[C7H10O3+H]+H+;153.1281:[C10H17O]+ UHFFFAOYSA ZFKDLZOPYLJGOP 330.9311332692944 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 26 59 1118 1118_CNP0436504 0.7981821724837977
0.6876824186521466 InChI=1S/C15H28O4/c1-11(8-9-16)6-5-7-12(2)13(17)10-14(18)15(3,4)19/h7-8,13-14,16-19H,5-6,9-10H2,1-4H3 696.0;896.0;696.0;896.0;448.0;908.0;708.0;796.0;808.0;796.0;1072.0;960.0;796.0;1060.0;960.0;896.0;612.0;696.0;796.0;708.0;908.0;696.0;348.0;1160.0;696.0;1060.0;696.0;808.0 2 55.0538:[C]([C])=[C][C];57.0696:[C]([C])=[C][C];69.0694:[C][C][C]=[C][C];71.0855:[C][C][C]=[C][C];73.0638:[C]([C]=[C][C])[O];79.0545:[C]([C])C([C])=[C][C];81.0689:[C]([C])C([C])=[C][C];83.0485:[C]([C])=C([C])[C][O];83.0854:[C]([C])C([C])=[C][C];87.0446:[C]([C])([C]([C])[O])[O];93.0693:[C]([C][C])C([C])=[C][C];95.0859:[C]([C][C]=[C][C])[C][C];97.0655:[C]([C])=C([C])[C]([C])[O];97.0996:[C]([C][C]=[C][C])[C][C];101.0596:[C]([C])[C]([C][C][O])[O];111.1165:[C]([C][C]=[C][C])C([C])=[C];113.0961:[C]([C][C])C([C])=[C][C][O];115.0751:C([C])(=[C])[C]([C][C][O])[O];116.0787:C([C])(=[C])[C]([C][C][O])[O];121.1011:[C]([C][C]=[C][C])C([C])=[C][C];123.1177:[C]([C][C]=[C][C])C([C])=[C][C];125.0962:[C]([C][C]=[C][C])[C]=[C][C][O];139.1103:[C]([C][C]=[C][C])C([C])=[C][C][O];143.0698:[C]([C][C](C([C])([C])[O])[O])([C])[O];143.1068:[C][C][C]=C([C])[C]([C][C][O])[O];144.0714:[C]([C][C](C([C])([C])[O])[O])([C])[O];153.1281:[C]([C][C]=C([C])[C]([C])[O])C([C])=[C];167.1425:[C]([C][C]=C([C])[C]([C])[O])C([C])=[C][C] 272.198759376 CNP0132862 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H11]+;97.0655:[C6H10O-H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H9O2]+;111.1165:[C8H12+2H]+H+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;121.1011:[C9H12]+H+;123.1177:[C9H12+2H]+H+;125.0962:[C8H12O]+H+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA UIUJAEJVJHPWCR 316.56504518624723 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 28 59 1118 1118_CNP0132862 0.6570116847741317
0.6669170936434498 InChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3 708.0;1156.0;708.0;1520.0;808.0;808.0;808.0;708.0;796.0;1268.0;1068.0;1168.0;808.0;796.0;1256.0;708.0;1056.0;448.0;1044.0;1256.0;808.0;1256.0;696.0;1156.0;808.0;808.0 2 55.0538:[C](=[C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C](=[C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])C([C])([C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C](=[C])[C]([C])[C][C][C];93.0693:[C](=[C])[C]([C])[C][C][C];95.0859:[C](=[C])[C]([C])[C][C][C];97.0655:[C](=[C])C([C])([C][C])[O];101.0596:[C][C][C]([C]([C])[O])[O];111.0438:[C](=[C])[C]([C][C][C][O])[O];113.0961:[C](=[C])[C]([C])[C][C][C][O];115.0751:[C][C][C](C([C])([C])[O])[O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C](=[C])[C]([C])O[C]([C])[C][C];129.0541:[C]([C][C][O])C([C])([C][O])[O];139.1103:[C](=[C])C1([C])[C][C][C][C]([C])O1;143.0698:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];143.1068:[C]1[C][C](C([C])([C])O[C]1[C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C](=[C])C1([C])[C][C][C]C([C])([C])O1;167.1425:[C](=[C])C1([C])[C][C][C]C([C])([C][C])O1 272.198759376 CNP0354828 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA QVKJPMMTEFECKB 307.0060163796516 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 26 59 1118 1118_CNP0354828 0.6388986107524397
0.6648721961815196 InChI=1S/C15H28O4/c1-13(2)10-4-7-15(19,9-17)11(8-16)14(10,3)6-5-12(13)18/h10-12,16-19H,4-9H2,1-3H3 1056.0;1256.0;1044.0;1144.0;696.0;1156.0;1244.0;1056.0;796.0;1492.0;1592.0;1392.0;1044.0;1392.0;1044.0;1056.0;1156.0;1156.0;1056.0;1044.0;1592.0;1156.0;796.0;1592.0;1144.0;1492.0;1156.0;796.0;796.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])([C])[C][O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C][C]([C][C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C])[C]([C][O])[O];95.0859:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C][C][O];97.0996:[C]([C])[C]([C])[C][C][C];101.0596:[C]([C])C([C][O])([C])[O];111.1165:[C][C][C]([C]([C])[C])[C][C];113.0961:[C]([C])C([C])([C])[C]([C])[O];115.0751:[C]([C])C([C][O])([C][C])[O];116.0787:[C]([C])C([C][O])([C][C])[O];121.1011:[C]1[C][C]C([C])([C])[C][C]1[C];123.1177:[C]1[C][C]C([C])([C])[C][C]1[C];125.0962:[C]1[C][C]([C]([C])[C][C]1[C])[O];129.0541:[C]([C][O])([C][C])[C]([C][O])[O];135.1163:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1103:[C]1[C][C](C([C])([C])[C][C]1[C])[O];143.0698:[C]([C][O])([C]([C])[C])[C]([C][O])[O];143.1068:[C]1[C][C][C]([C])[C]C1([C][O])[O];144.0714:[C]([C][O])([C]([C])[C])[C]([C][O])[O];149.1301:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];153.1281:[C]1[C][C](C([C])([C])[C]([C])[C]1[C])[O];167.1425:[C]1[C][C](C([C])([C])[C]([C][C])[C]1[C])[O] 272.198759376 CNP0223112 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;95.0859:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.0996:[C7H12]+H+;101.0596:[C5H8O2]+H+;111.1165:[C8H14]+H+;113.0961:[C7H13O]+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H16-H]+;139.1103:[C9H16O-H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H13O3-H]+;149.1301:[C11H18-H]+;153.1281:[C10H18O-H]+;167.1425:[C11H20O-H]+ UHFFFAOYSA KGLMPVRRHNUOST 306.0646762495579 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;149.1301_102.7;153.1281_122.1;167.1425_86.0 29 59 1118 1118_CNP0223112 0.7260306431730945
0.6644643140778992 InChI=1S/C15H28O4/c1-10(13(16)17)6-5-8-15(4,19)12-7-9-14(3,18)11(12)2/h10-12,18-19H,5-9H2,1-4H3,(H,16,17) 696.0;796.0;708.0;796.0;696.0;696.0;796.0;696.0;696.0;1156.0;708.0;1056.0;348.0;708.0;908.0;708.0;708.0;708.0;808.0;348.0;348.0;348.0;348.0;1144.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C][C])[C][C];71.0855:[C]([C][C])[C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])[C]([C])[C][C];83.0485:[C]([C])[C]([C])[C]=O;83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C])([C])C(=O)[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]([C][C])[C]([C])[C]=O;97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])[C]([C])C(=O)[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C][C])[C]([C])C(=O)[O];116.0787:[C]([C][C])[C]([C])C(=O)[O];125.0962:[C]([C][C]C([C])([C])[O])[C][C];139.1103:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[O];143.0698:[C]([C][C][C]([C])[O])[C]C(=O)[O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C][C]([C])[O])[C]C(=O)[O];153.1281:[C]1[C][C]([C]([C])[C]1[C])C([C])([C])[O];167.1425:[C]([C])C([C])([C]1[C][C][C]([C])[C]1[C])[O] 272.198759376 CNP0087185 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H9O]+;97.0996:[C7H11+H]+H+;101.0596:[C5H9O2]+;113.0961:[C7H13O]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H15O]+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA RMMAAUYRERZOAK 305.8769133912078 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0087185 0.9269039934048537
0.6404289132028532 InChI=1S/C15H28O4/c1-13(2,18)7-9-5-6-14(3)11(9)15(4,19)8-10(16)12(14)17/h9-12,16-19H,5-8H2,1-4H3 708.0;808.0;1056.0;1256.0;348.0;1244.0;1044.0;1244.0;1056.0;796.0;1244.0;1044.0;1244.0;1056.0;1156.0;796.0;1044.0;1044.0;1044.0;1592.0;1056.0;1044.0;1244.0;1044.0;1144.0;1044.0;796.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];73.0638:C([C])([C])([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]([C])[C][C]([C])[O];83.0854:[C]([C])[C][C]([C])[C];87.0446:[C]([C][C]([C])[O])[O];93.0693:[C]1[C][C]([C])[C][C]1[C];95.0859:[C]1[C][C]([C])[C][C]1[C];97.0655:[C][C][C][C][C]([C])[O];97.0996:[C][C][C][C][C]([C])[C];101.0596:[C]([C][C]([C])[O])[C][O];113.0961:[C][C][C][C]C([C])([C])[O];115.0751:[C]([C])[C]([C])[C]([C][O])[O];116.0787:[C]([C])[C]([C])[C]([C][O])[O];125.0962:[C]1[C][C][C]([C]1[C])[C]([C])[O];129.0541:[C]([C]C([C])([C])[O])([C][O])[O];135.1163:[C]1[C][C]([C][C]([C])[C])[C][C]1[C];139.1103:[C]1[C][C][C]([C]1[C])C([C])([C])[O];141.0519:[C]1([C]C([C])([C][C][C]1[O])[O])[O];143.0698:[C]1([C]C([C])([C][C][C]1[O])[O])[O];143.1068:[C]1[C][C][C]C1([C])[C]([C][O])[O];144.0714:[C]1([C]C([C])([C][C][C]1[O])[O])[O];153.1281:[C]1[C][C]([C]C([C])([C])[O])[C][C]1[C];167.1425:[C]1[C][C]([C]C([C])([C])[O])[C]C1([C])[C] 272.198759376 CNP0091976 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H9O]+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H11O-2H]+;97.0996:[C7H12]+H+;101.0596:[C5H7O2+H]+H+;113.0961:[C7H14O-H]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H15]+;139.1103:[C9H15O]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H11O3]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H11O3]+H+;153.1281:[C10H18O-H]+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA OOVYFGQDUNZBAS 294.8125506014892 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 28 59 1118 1118_CNP0091976 0.6803886427077114
0.6280322562886802 InChI=1S/C15H28O4/c16-15(17)10-8-6-4-2-1-3-5-7-9-14-13-18-11-12-19-14/h14H,1-13H2,(H,16,17) 696.0;696.0;696.0;696.0;1144.0;896.0;708.0;696.0;348.0;896.0;708.0;696.0;348.0;696.0;808.0;348.0;348.0;896.0;708.0;708.0;348.0;1256.0;708.0;1268.0;708.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]O[C];81.0689:[C]([C])[C][C][C][C];83.0485:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];87.0446:[C]([C])[C]C(=O)[O];95.0859:[C]([C][C])[C][C][C][C];97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C]([C][C])[C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.1165:[C]([C][C][C])[C][C][C][C];113.0961:[C]([C])[C][C][C][C][C]=O;115.0751:[C]([C])[C][C][C]C(=O)[O];116.0787:[C]([C])[C][C][C]C(=O)[O];123.1177:[C]([C][C][C][C])[C][C][C][C];125.0962:[C]([C][C])[C][C][C][C][C]=O;139.1103:[C]([C][C][C])[C][C][C][C][C]=O;143.1068:[C]([C])[C][C][C]1[C]O[C][C]O1;149.1301:[C]([C][C][C][C][C][C])[C][C][C][C];153.1281:[C]([C][C][C][C])[C][C][C][C][C]=O;165.1626:[C]([C][C][C][C][C][C][C])[C][C][C][C];167.1425:[C]([C][C][C][C][C])[C][C][C][C][C]=O 272.198759376 CNP0363469 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H11-2H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H7O2]+;95.0859:[C7H13-2H]+;97.0655:[C6H9O]+;97.0996:[C7H13]+;101.0596:[C5H9O2]+;111.1165:[C8H15]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;123.1177:[C9H17-2H]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.1068:[C8H15O2]+;149.1301:[C11H19-2H]+;153.1281:[C10H17O]+;165.1626:[C12H23-2H]+;167.1425:[C11H19O]+ UHFFFAOYSA YZVDRCFTSWHOPY 289.10592185869643 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.1068_59.7;149.1301_102.7;153.1281_122.1;165.1626_86.0;167.1425_86.0 25 59 1118 1118_CNP0363469 0.7961453370390801
0.5970202796004767 InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3 796.0;696.0;796.0;696.0;448.0;796.0;796.0;696.0;696.0;796.0;960.0;696.0;696.0;896.0;696.0;696.0;696.0;796.0;1455.0;960.0;1291.0;696.0;696.0;448.0;348.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C][C]C([C])=O;81.0689:[C]=[C][C][C]([C])[C];83.0485:[C]([C]C([C])=O)[C];83.0854:[C]=[C][C][C]([C])[C];87.0446:[C](=[C])[C]([C][O])[O];95.0859:[C]=[C][C]([C])[C]([C])[C];97.0655:[C]([C]C([C])=O)[C][C];97.0996:[C]=[C][C]([C])[C]([C])[C];101.0596:[C](=[C])C([C])([C][O])[O];111.0438:[C]([C][C][O])[C]([C]=[C])[O];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C];113.0961:[C]([C]C([C])=O)[C][C][C];115.0751:[C]([C])C([C]=[C])([C][O])[O];116.0787:[C]([C])C([C]=[C])([C][O])[O];123.1177:[C]([C][C][C])[C]([C])[C]([C])[C];125.0962:[C]([C]C([C])=O)[C]([C])[C][C];135.1163:[C]([C][C][C])[C]([C]=[C])[C]([C])[C];139.1103:[C]([C]C([C])=O)[C]([C]=[C])[C][C];143.1068:[C](=[C][C][C]([C])[C])[C]([C][O])[O];144.0714:[C]([C][C][O])C([C]=[C])([C][O])[O];153.1281:[C]([C]C([C])=O)[C]([C]=[C])[C]([C])[C] 272.198759376 CNP0416003 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H6O2]+H+;95.0859:[C7H12-H]+;97.0655:[C6H9O]+;97.0996:[C7H12]+H+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;111.1165:[C8H14]+H+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;123.1177:[C9H16-H]+;125.0962:[C8H13O]+;135.1163:[C10H17-2H]+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+ UHFFFAOYSA NJWSYBDDTXJWEX 274.82998934197184 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;135.1163_131.8;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1 25 59 1118 1118_CNP0416003 0.7195529712089626
0.5684404203691504 InChI=1S/C15H28O4/c1-10(8-12(3)14(17)19-6)7-11(2)9-15(5,18)13(4)16/h8,10-11,13,16,18H,7,9H2,1-6H3 796.0;696.0;696.0;808.0;696.0;808.0;448.0;796.0;908.0;696.0;612.0;808.0;1160.0;808.0;960.0;796.0;448.0;796.0;696.0;708.0;796.0;696.0;796.0;908.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])([C])[C]=[C][C];83.0485:[C]([C])C([C])([C])[O];83.0854:[C]([C])([C])[C]=[C][C];87.0446:[C]([C])C(=O)O[C];95.0859:[C]([C])([C][C]([C])[C])[C];97.0655:[C]([C])[C]=C([C])[C]=O;97.0996:[C]([C])([C][C]([C])[C])[C];101.0596:C([C])(=[C])C(=O)O[C];111.0438:[C][C]=C([C])C(=O)O[C];111.1165:[C]([C])([C][C][C])[C]=[C][C];113.0961:[C]([C])[C]C([C])([C][C])[O];115.0751:[C][C]C([C])([C]([C])[O])[O];116.0787:[C][C]C([C])([C]([C])[O])[O];123.1177:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0962:[C]([C])([C])[C]C([C])([C][C])[O];139.1103:[C]([C])([C][C][C])[C]=C([C])[C]=O;143.1068:[C]([C])([C])[C]=C([C])C(=O)O[C];153.1281:[C]([C])([C][C]([C])[C])[C]=C([C])[C]=O;167.1425:[C]([C])([C][C]([C])[C][C]([C])[O])[C]=[C][C] 272.198759376 CNP0132124 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H6O2]+H+;95.0859:[C7H13-2H]+;97.0655:[C6H7O+H]+H+;97.0996:[C7H13]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;111.1165:[C8H14]+H+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;123.1177:[C9H16-H]+;125.0962:[C8H15O-2H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H13O2+H]+H+;153.1281:[C10H15O+H]+H+;167.1425:[C11H20O-H]+ UHFFFAOYSA CKWFXHNQQBEUKJ 261.67364829909013 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0132124 0.683899313874323
0.5476575229893682 InChI=1S/C15H28O4/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,12-13,16-18H,5-7,9-10H2,1-4H3 796.0;1060.0;696.0;1056.0;896.0;448.0;1244.0;348.0;908.0;1144.0;708.0;796.0;808.0;808.0;1056.0;796.0;1068.0;808.0;908.0;696.0;708.0;708.0 2 55.0538:C([C])([C])=[C];57.0696:[C][C][C][C];69.0694:[C][C]C([C])=[C];71.0855:[C][C]C([C])=[C];73.0638:[C]([C]=[C][C])[O];79.0545:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];83.0485:[C][C][C]=[C][C][O];83.0854:[C][C]C([C])=[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C]([C]C([C])=[C])[C][O];101.0596:[C]([C])(C([C])([C])[O])[O];113.0961:[C]([C]C([C])=[C][C])[C][O];115.0751:[C]([C][C]=[C][C][O])[C][O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C])O[C]1[C];139.1103:[C]([C]C([C])=[C])[C]([C]([C])[C])[O];143.0698:C([C])([C])([C]O[C]([C])[C][O])[O];143.1068:[C]1[C][C](C([C])([C])[O])O[C]1[C];144.0714:C([C])([C])([C]O[C]([C])[C][O])[O];153.1281:[C]([C]C([C])=[C])[C]([C]([C])[C][C])[O];167.1425:[C]([C]C([C])=[C][C])[C]([C]([C])[C][C])[O] 272.198759376 CNP0434993 C15H28O4 55.0538:[C4H5+H]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H10O+2H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA VLKSJGHISJJPQV 252.10653029565628 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0434993 0.6103695738305878
0.5464310370045454 InChI=1S/C15H28O4/c1-9-6-12(17)13-11(9)7-10(15(3,19)8-16)4-5-14(13,2)18/h9-13,16-19H,4-8H2,1-3H3 1044.0;1144.0;1392.0;1492.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1044.0;1044.0;1244.0;696.0;1144.0;1044.0;1044.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1([C])[C][C][C][C]1;81.0689:[C]1([C])[C][C][C][C]1;83.0485:[C]1[C][C]([C][C]1)[O];83.0854:[C]1([C])[C][C][C][C]1;87.0446:C([C])([C][O])([C])[O];93.0693:[C]1([C])[C][C][C][C]1[C];95.0859:[C]1([C])[C][C][C][C]1[C];97.0655:[C]1([C])[C][C]([C][C]1)[O];97.0996:[C]1([C])[C][C][C][C]1[C];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1([C])[C][C]([C][C]1[C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1([C])[C][C]([C][C]1[C][C])[O];139.1103:[C]1([C])[C][C]([C][C]1[C][C][C])[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1([C])[C][C]([C]([C]1)[C]([C])[O])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C]1[C][C][C][C]([C][C])[C]C1([C])[O];167.1425:[C]1[C][C][C][C]([C]([C])[C])[C]C1([C])[O] 272.198759376 CNP0360002 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA RDBZPQHLQRBYGV 251.54193451615868 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0360002 0.6302234957132488
0.5461042825274426 InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3 1044.0;1144.0;1392.0;1592.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1044.0;1044.0;1244.0;696.0;1144.0;1044.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C][C][C][C][C];71.0855:[C][C][C][C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C][C]1[C];87.0446:C([C])([C][O])([C])[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]1[C][C][C]C1([C])[O];97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1[C][C][C]([C][C])C1([C])[O];139.1103:[C]1[C][C][C]([C][C][C])C1([C])[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C][C][C][C][C]1[C][C][C]C1([C])[O];167.1425:[C]([C])[C]([C])[C]1[C][C]C([C])([C]1[C])[O] 272.198759376 CNP0202421 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA YPCHDQUGYDAPIS 251.3915176333022 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0202421 0.6423254848115564
0.5452767367935104 InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-14(4,18)10-5-6-11(16)13(10,3)9-15/h10-11,16-19H,5-9H2,1-4H3 1056.0;1256.0;1392.0;1592.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1056.0;1056.0;1244.0;696.0;1144.0;1056.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C][C][C]([C])[O];79.0545:[C]1[C][C][C]([C])[C]1;81.0689:[C]1[C][C][C]([C])[C]1;83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C]([C])[C]1;87.0446:C([C])([C])([C][O])[O];93.0693:[C]1[C][C]C([C])([C])[C]1;95.0859:[C]1[C][C]C([C])([C])[C]1;97.0655:[C]1[C][C][C]([C])[C]1[O];97.0996:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])([C])([C]([C])[O])[O];113.0961:[C]1[C][C]C([C])([C])[C]1[O];115.0751:C([C])([C])(C([C])([C])[O])[O];116.0787:C([C])([C])(C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C]1)[C]([C])[O];139.1103:[C]1[C][C]([C]([C])[C]1)C([C])([C])[O];143.0698:[C]([C][C]([C])[O])[C]([C]([C])[O])[O];143.1068:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];144.0714:[C]([C][C]([C])[O])[C]([C]([C])[O])[O];153.1281:[C]1[C][C](C([C])([C])[C]1)C([C])([C])[O];167.1425:[C]1[C][C](C([C])([C])[C]1)C([C])([C][C])[O] 272.198759376 CNP0434736 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA UVYFMOMYWRYITK 251.01056845450915 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0434736 0.6419704524231171
0.5409573000086236 InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3 808.0;1156.0;808.0;1068.0;1268.0;448.0;1244.0;348.0;908.0;1144.0;708.0;796.0;808.0;808.0;1068.0;1168.0;1068.0;796.0;908.0;696.0;708.0;708.0 2 55.0538:[C](=[C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C](=[C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C](=[C])[C]([C])[O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])[C]([C][C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C][C][C]([C]([C])[C])[O];101.0596:[C]([C][C][O])[C]([C])[O];113.0961:[C](=[C])C([C])([C][C][C])[O];115.0751:[C]1[C][C]OC1([C])[C][O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C])O[C]1[C];139.1103:[C](=[C])C([C])([C][C][C][C][C])[O];143.0698:C([C])([C])([C]O[C]([C])[C][O])[O];143.1068:[C]1[C][C](C([C])([C])[O])O[C]1[C];144.0714:C([C])([C])([C]O[C]([C])[C][O])[O];153.1281:[C](=[C])C([C])([C][C][C][C]([C])[C])[O];167.1425:[C](=[C])C([C])([C][C][C][C]([C])[C][C])[O] 272.198759376 CNP0137691 C15H28O4 55.0538:[C4H5+H]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H7+H]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H10O+2H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA HSXGLWCOJRXCCK 249.0221757547701 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0137691 0.5968018874595475
0.5398592496860429 InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;696.0;1244.0;696.0;1156.0;1056.0;1144.0;1044.0;1256.0;796.0;1056.0;1156.0;1056.0;796.0;1256.0;1156.0;796.0;696.0;796.0;696.0;1044.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C]([C])[C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C][C]1[C];87.0446:[C]([C][C]([C])[O])[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]1[C][C][C]C1([C])[O];97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C][C])C1([C])[O];139.1103:[C]1[C][C]([C][C]1[C])C([C])([C])[O];143.0698:[C]([C][C]([C])[O])([C][C]([C])[O])[O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C])[O])([C][C]([C])[O])[O];153.1281:[C]1[C][C]([C]([C])[C]1[C])C([C])([C])[O];167.1425:[C]1[C][C][C]([C][C][C]([C])[C])C1([C])[O] 272.198759376 CNP0283388 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA HASSBFRDJUITDM 248.5167035476053 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0283388 0.632744615275
0.5360515859126261 InChI=1S/C15H28O4/c1-12(2,17)10-6-9-13(3)7-5-8-14(4,18)15(13,19)11(10)16/h10-11,16-19H,5-9H2,1-4H3 1044.0;1144.0;1044.0;1156.0;1144.0;696.0;1492.0;696.0;1156.0;1392.0;1056.0;1044.0;1044.0;1156.0;1592.0;1056.0;1392.0;796.0;1156.0;1592.0;796.0;696.0;1156.0;1592.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])[C]([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C][C]([C])[O])[O];95.0859:[C]([C][C])[C]([C])[C][C];97.0655:[C]([C])([C])C([C])([C])[O];97.0996:[C]([C][C])[C]([C])[C][C];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C][C][C]([C])C([C])([C])[O];115.0397:C([C])([C])([C]([C][O])[O])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C])[C]([C]1[C])[O];129.0541:[C]([C]C([C])([C])[O])([C][O])[O];139.1103:[C]1[C][C][C]([C])[C](C1([C])[C])[O];143.0698:[C]([C])([C])C([C][O])([C]([C])[O])[O];143.1068:[C]1[C][C]C([C])([C]([C]1[C])[O])[O];144.0714:[C]([C])([C])C([C][O])([C]([C])[O])[O];153.1281:[C]1[C][C][C]([C])[C](C1([C])[C][C])[O] 272.198759376 CNP0166022 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H7O2]+;95.0859:[C7H13-2H]+;97.0655:[C6H9O]+;97.0996:[C7H13]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA RUKMOTJZKIZKKI 246.76389844194583 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 24 59 1118 1118_CNP0166022 0.6631010004760686
0.5331136336403492 InChI=1S/C15H28O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(2,18)12(11)7-13(9)17/h9-13,16-19H,4-8H2,1-3H3 1044.0;1144.0;1044.0;696.0;1244.0;696.0;1156.0;1144.0;1056.0;1044.0;1256.0;796.0;1044.0;1156.0;1056.0;796.0;1044.0;1256.0;796.0;696.0;796.0;696.0;1044.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1([C])[C][C][C][C]1;81.0689:[C]1([C])[C][C][C][C]1;83.0485:[C]1[C][C]([C][C]1)[O];83.0854:[C]1([C])[C][C][C][C]1;87.0446:C([C])([C][O])([C])[O];93.0693:[C]1([C])[C]([C])[C][C][C]1;95.0859:[C]1([C])[C]([C])[C][C][C]1;97.0655:[C]1([C])[C][C][C][C]1[O];97.0996:[C]1([C])[C]([C])[C][C][C]1;101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1([C])[C]([C])[C][C][C]1[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1([C])[C]([C][C])[C][C][C]1[O];139.1103:[C]1([C])[C]([C][C][C])[C][C][C]1[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1([C])[C][C]([C][C]1[O])[C]([C])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C]1[C][C][C][C]([C][C])[C]C1([C])[O];167.1425:[C]1[C][C][C][C]([C][C])[C]([C])C1([C])[O] 272.198759376 CNP0354829 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA WTIPTDQVDAVYRV 245.41145294006537 55.0538_235.9;57.0696_152.6;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0354829 0.6367522567558112
0.5178221547203139 InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3 796.0;696.0;796.0;708.0;696.0;1191.0;348.0;708.0;796.0;348.0;708.0;708.0;796.0;708.0;348.0;796.0;808.0;348.0;348.0;708.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]O[C];83.0485:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];87.0446:[C]([C])C(=O)O[C];97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C][C][C][C][C][C][C];101.0596:[C]([C])[C]C(=O)O[C];111.1165:[C]([C][C][C][C][C][C])[C];113.0961:[C]([C])[C][C][C][C][C]=O;115.0751:[C]([C])[C][C]C(=O)O[C];116.0787:[C]([C])[C][C]C(=O)O[C];125.0962:[C][C][C][C][C][C][C][C]=O;139.1103:[C]([C][C][C][C][C][C][C]=O)[C];143.1068:[C]([C])[C][C][C][C]C(=O)O[C];153.1281:[C]([C][C][C][C][C][C][C]=O)[C][C];167.1425:[C]([C][C][C][C][C][C][C]=O)[C][C][C] 272.198759376 CNP0144654 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;83.0485:[C5H7O]+;83.0854:[C6H12-H]+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.1165:[C8H16-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.1068:[C8H15O2]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA WWSBQOYADFGDQE 238.37223311418504 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 20 59 1118 1118_CNP0144654 1.0
0.5016891365858832 InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)8-6-10(16)15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3 1044.0;1144.0;1044.0;1044.0;1144.0;696.0;1592.0;696.0;1492.0;1156.0;1056.0;1044.0;796.0;1056.0;1056.0;1056.0;796.0;1144.0;1592.0;796.0;696.0;1044.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0397:[C]([C][O])C([C])([C][O])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C]C1([C])[C])[O];139.1103:[C]1[C][C][C]([C]C1([C])[C][C])[O];143.0698:[C][C][C](C([C])([C][C][O])[O])[O];143.1068:[C]1[C][C](C([C])([C][C]1[C])[O])[O];144.0714:[C][C][C](C([C])([C][C][O])[O])[O];153.1281:[C]1[C][C]([C][C][C]1[C])C([C])([C])[O];167.1425:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O] 272.198759376 CNP0236150 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H8O2-H]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA BZKYJRNQZFWJTD 230.94562240523803 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0236150 0.6483588757126013
0.5010995584264432 InChI=1S/C15H28O4/c1-3-18-14(16)12-10-8-6-5-7-9-11-13-15(17)19-4-2/h3-13H2,1-2H3 796.0;696.0;796.0;808.0;696.0;908.0;348.0;808.0;796.0;348.0;808.0;808.0;796.0;1291.0;348.0;796.0;708.0;348.0;348.0;808.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C][C]=O;83.0485:[C]([C])[C][C][C]=O;83.0854:[C][C][C][C][C][C];87.0446:[C]([C])OC([C])=O;97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C]([C][C][C][C][C])[C];101.0596:[C]([C])OC([C][C])=O;111.1165:[C]([C][C][C][C][C])[C][C];113.0961:[C][C][C][C][C][C][C]=O;115.0751:[C]([C])OC([C][C][C])=O;116.0787:[C]([C])OC([C][C][C])=O;125.0962:[C]([C][C][C][C][C][C]=O)[C];139.1103:[C]([C][C][C][C][C][C]=O)[C][C];143.1068:[C]([C])OC([C][C][C][C][C])=O;153.1281:[C]([C][C][C][C][C][C]=O)[C][C][C];167.1425:[C]([C])O[C][C][C][C][C][C][C][C][C] 272.198759376 CNP0211894 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H6O+2H]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H12-H]+;87.0446:[C4H7O2]+;97.0655:[C6H10O-H]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.1165:[C8H16-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H16O-H]+;143.1068:[C8H15O2]+;153.1281:[C10H18O-H]+;167.1425:[C11H21O-2H]+ UHFFFAOYSA QEPPKIXGZIXTEY 230.67421829249403 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 20 59 1118 1118_CNP0211894 0.8883146544054843
0.4961129952873902 InChI=1S/C15H28O4/c1-6-15(5,19)10-12(16)9-11(2)7-8-13(17)14(3,4)18/h6,9,12-13,16-19H,1,7-8,10H2,2-5H3 696.0;896.0;708.0;696.0;896.0;448.0;696.0;796.0;796.0;808.0;708.0;808.0;696.0;1160.0;696.0;348.0;348.0;1072.0 2 55.0538:C([C])([C])=[C];57.0696:C([C])([C])=[C];69.0694:[C][C]C([C])=[C];71.0855:[C][C]C([C])=[C];73.0638:[C](=[C])[C]([C])[O];83.0485:C([C])([C])=[C][C][O];87.0446:[C]([C])([C]([C])[O])[O];97.0655:[C](=[C])C([C])([C][C])[O];101.0596:[C](=[C])[C]([C][C][O])[O];111.0438:[C](=[C])[C]([C][C]([C])[O])[O];113.0961:[C][C]C([C])=[C][C]([C])[O];115.0751:[C](=[C])C([C])([C][C][O])[O];116.0787:[C](=[C])C([C])([C][C][O])[O];125.0962:[C]([C][C][C])[C]C([C])([C])[O];139.1103:[C]([C]C([C])=[C])[C]C([C])([C])[O];143.1068:C([C])([C])=[C][C]([C][C]([C])[O])[O];153.1281:[C](=[C])C([C])([C][C][C]=C([C])[C])[O];167.1425:[C](=[C])C([C])([C][C][C]=C([C])[C][C])[O] 272.198759376 CNP0369344 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;83.0485:[C5H8O-H]+;87.0446:[C4H8O2-H]+;97.0655:[C6H9O]+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H15O]+;143.1068:[C8H14O2]+H+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA VKUXRLCJNXHDAW 228.3787232462016 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;87.0446_74.9;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 18 59 1118 1118_CNP0369344 0.5859706315765514
0.491425381632124 InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3 696.0;896.0;1144.0;808.0;696.0;348.0;1244.0;1044.0;796.0;1144.0;796.0;808.0;1244.0;1044.0;908.0;1144.0;808.0;796.0;1144.0;808.0;696.0;448.0;708.0 2 55.0538:[C][C][C]=[C];57.0696:[C][C][C]=[C];69.0694:C(=[C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:C(=[C])([C])[C]([C])[C];81.0689:C(=[C])([C])[C]([C])[C];83.0485:[C]([C][C]=[C])[C][O];83.0854:C(=[C])([C])[C]([C])[C];87.0446:C([C])([C])([C][O])[O];93.0693:[C][C][C]([C])C(=[C])[C];95.0859:[C][C][C]([C])C(=[C])[C];97.0655:[C]([C])[C]C([C])([C])[O];97.0996:[C][C][C]([C])C(=[C])[C];101.0596:[C]([C])(C([C])([C])[O])[O];111.1165:[C][C]C(=[C])[C]([C][C])[C];113.0961:[C]1[C][C][C][C]C1([C])[O];115.0751:[C]1[C][C][C][C]([C]1[O])[O];116.0787:[C]([C])[C](C([C])([C])[O])[O];125.0962:[C]([C][C]=[C])[C]C([C])([C])[O];139.1103:[C]1[C][C]([C][C]C1([C])[O])[C]=[C];143.1068:[C]([C][C]=[C])[C](C([C])([C])[O])[O];153.1281:[C]1[C][C]([C][C]C1([C])[O])C(=[C])[C];167.1425:[C][C]C(=[C])[C]1[C][C]C([C])([C][C]1)[O] 272.198759376 CNP0406094 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H11O-2H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H10O2-H]+;111.1165:[C8H13+H]+H+;113.0961:[C7H11O+H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H15O2]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA DIVJRNQAZRYCIO 226.2208454404792 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0406094 0.6007317211170834
0.485851191952016 InChI=1S/C15H28O4/c1-10-5-6-11(9-12(10)16)15(4,19)8-7-13(17)14(2,3)18/h5,11-13,16-19H,6-9H2,1-4H3 696.0;1508.0;808.0;1144.0;696.0;708.0;1156.0;896.0;1044.0;796.0;1144.0;808.0;796.0;908.0;708.0;808.0;696.0;808.0;796.0;448.0;1044.0;448.0;1044.0 2 55.0538:[C][C]=[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C]=[C][C])[C];73.0638:[C]([C])[C]([C])[O];79.0545:[C][C]=C([C])[C][C];81.0689:[C]([C]=[C][C])[C][C];83.0485:C([C])(=[C])[C]([C])[O];83.0854:[C]([C]=[C][C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0693:[C]1[C]=C([C])[C][C][C]1;95.0859:[C]1[C]=C([C])[C][C][C]1;97.0655:[C]1[C]=[C][C]([C][C]1)[O];101.0596:[C][C][C]([C]([C])[O])[O];113.0961:[C]1[C]=C([C])[C]([C][C]1)[O];115.0751:[C]([C][C][O])C([C])([C])[O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]([C]=[C][C])[C]C([C])([C])[O];139.1103:[C]1[C]=C([C])[C][C][C]1[C]([C])[O];143.1068:[C]([C][C]C([C])([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C]1[C]=C([C])[C][C][C]1C([C])([C])[O];167.1425:[C]1[C]=C([C])[C][C][C]1C([C])([C][C])[O] 272.198759376 CNP0072813 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H8O]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H15O2]+;144.0714:[C7H14O3-2H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA SAAGGFOSIFQQMO 223.654844681846 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0072813 0.6051654899075032
0.4758208323735409 InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;696.0;696.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;796.0;796.0;1244.0;1044.0;796.0;696.0;1056.0;1244.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]([C])[C][C]([C])[C];87.0446:[C]([C])[C]([C][O])[O];97.0655:[C]1[C][C][C]C1([C])[O];101.0596:[C]([C])([C])[C]([C][O])[O];111.0438:[C]1[C][C][C]([C][O])[C]1[O];113.0961:[C][C][C]C([C])([C][C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1[C][C]([C]C1([C])[O])[C][C];129.0541:[C]([C][C]([C])[O])[C]([C][O])[O];139.1103:[C]1[C][C]([C]C1([C])[O])[C]([C])[C];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];153.1281:[C]1[C][C]([C]C1([C])[O])[C]([C])[C][C] 272.198759376 CNP0135241 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H9+H]+H+;87.0446:[C4H7O2]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;129.0541:[C6H11O3-2H]+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;153.1281:[C10H16O]+H+ UHFFFAOYSA MAZFBCJNIUKTID 219.03750803476728 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.1068_59.7;153.1281_122.1 20 59 1118 1118_CNP0135241 0.6000875381441916
0.4635950276570543 InChI=1S/C15H28O4/c1-6-14(4,18)9-7-10-15(5,19)11-8-12(16)13(2,3)17/h6-7,10,12,16-19H,1,8-9,11H2,2-5H3 808.0;808.0;808.0;448.0;696.0;1072.0;972.0;896.0;796.0;1172.0;808.0;796.0;908.0;708.0;808.0;696.0;808.0;796.0;448.0;960.0;448.0 2 55.0538:[C](=[C])[C][C];69.0694:[C](=[C])[C]([C])[C];73.0638:[C](=[C])[C]([C])[O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])C([C])([C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C](=[C])[C]([C])[C][C]=[C];93.0693:[C](=[C])[C]([C])[C][C]=[C];95.0859:[C](=[C])[C]([C])[C][C]=[C];97.0655:[C](=[C])[C]([C][C]=[C])[O];101.0596:[C][C][C]([C]([C])[O])[O];113.0961:[C](=[C])C([C])([C][C]=[C])[O];115.0751:[C]([C][C][O])C([C])([C])[O];116.0787:[C][C][C](C([C])([C])[O])[O];139.1103:[C](=[C])[C]([C])[C][C]=[C][C]([C])[O];143.1068:[C]([C]=[C]C([C])([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C](=[C])[C]([C])[C][C]=[C]C([C])([C])[O];167.1425:[C](=[C])[C]([C])[C][C]=[C]C([C])([C][C])[O] 272.198759376 CNP0321220 C15H28O4 55.0538:[C4H5+H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H8O]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H14O2]+H+;144.0714:[C7H14O3-2H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA SCUYRRFTLQHOND 213.4095287269663 55.0538_235.9;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 21 59 1118 1118_CNP0321220 0.5690675846283859
0.4570348093795255 InChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3 1056.0;1256.0;1056.0;1044.0;1256.0;696.0;1492.0;696.0;1392.0;1156.0;1056.0;1056.0;1044.0;1156.0;1056.0;796.0;1144.0;796.0;696.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][C][O])([C])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1([C])[C][C][C]([C]([C])[C]1)[O];139.1103:[C]1[C][C][C]([C]([C][C])[C]1[C])[O];143.0698:[C]([C][C]([C]([C])[C][C][O])[O])[O];143.1068:[C]1([C])[C]([C][C]([C]([C])[C]1)[O])[O];144.0714:[C]([C][C]([C]([C])[C][C][O])[O])[O];153.1281:[C]([C])C1([C])[C]([C][C][C]([C])[C]1)[O] 272.198759376 CNP0054838 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;139.1103:[C9H15O]+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA XWMBKTNVDVTQID 210.38962340565837 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 20 59 1118 1118_CNP0054838 0.6364092446496149
0.4521776209420831 InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;1256.0;696.0;1592.0;696.0;1492.0;1156.0;1056.0;1056.0;1044.0;1156.0;1056.0;796.0;1144.0;796.0;696.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C])[C]C1([C])[O];139.1103:[C]1[C][C]C([C])([C])[C]C1([C])[O];143.0698:[C]([C][C][O])C([C])([C][C][O])[O];143.1068:[C]1[C][C]([C]([C])[C]C1([C])[O])[O];144.0714:[C]([C][C][O])C([C])([C][C][O])[O];153.1281:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O] 272.198759376 CNP0145846 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;139.1103:[C9H13O+H]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA XGAMXCSBESKVCD 208.15368420542285 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 20 59 1118 1118_CNP0145846 0.6343254211926902
0.3949046266448072 InChI=1S/C15H28O4/c1-8-5-6-10(16)15(4)11(17)7-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3 796.0;696.0;1044.0;1156.0;1144.0;696.0;1144.0;1056.0;1044.0;1156.0;1056.0;796.0;1044.0;796.0;696.0;796.0;1244.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];73.0638:C([C])([C])([C])[O];83.0485:[C][C]C([C])([C])[O];87.0446:[C]([C][C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]([C][C][C])[C]([C][C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C]([C])[C][C]([C])[C]1[O];129.0541:[C]([C][C][O])([C][O])[C]([C])[O];139.1103:[C]1[C][C]([C])[C]C([C])([C]1)[C][O];143.1068:[C]1[C][C][C]C([C])([C]1[O])[C][O];153.1281:[C]1[C][C]([C])[C]C([C])([C]1)[C]([C])[O] 272.198759376 CNP0431210 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;83.0485:[C5H7O]+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H14O-H]+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H13O2+H]+H+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA LRYIVNCBKZMNEH 181.78885716330544 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.1068_59.7;153.1281_122.1 17 59 1118 1118_CNP0431210 0.6255599056956452
0.3883656455077174 InChI=1S/C15H28O4/c1-9(2)10-4-5-15(8-18)12(7-17)13(10)11(6-16)14(15,3)19/h9-13,16-19H,4-8H2,1-3H3 796.0;696.0;796.0;1592.0;696.0;1592.0;1256.0;1144.0;1492.0;796.0;796.0;1044.0;1044.0;1056.0;1392.0;1392.0;1392.0;1392.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][O])[C]([C])[O];97.0996:[C][C][C]([C]([C])[C])[C];101.0596:[C]([C][O])[C]([C])[C][O];113.0961:[C]([C])([C])[C][C][C][C][O];115.0751:[C]([C][O])([C])[C]([C])[C][O];116.0787:[C]([C])[C]([C][O])[C][C][O];139.1103:[C][C][C]([C]([C])[C])[C][C][C][O];143.0698:[C]([C][O])C([C])([C]([C])[C][O])[O];143.1068:[C]1[C][C][C][C]([C][O])[C]1[C][O];144.0714:[C]([C][O])C([C])([C]([C])[C][O])[O];153.1281:[C]1[C][C]([C]([C])[C])[C][C][C]1[C][O];167.1425:[C]1[C][C]([C]([C])[C])[C][C]([C])[C]1[C][O] 272.198759376 CNP0284270 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H6O+2H]+H+;83.0854:[C6H12-H]+;87.0446:[C4H8O2-H]+;97.0996:[C7H13]+;101.0596:[C5H9O2]+;113.0961:[C7H13O]+;115.0751:[C6H10O2]+H+;116.0787:[C6H11O2]+H+;139.1103:[C9H17O-2H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA KNAKVUZDMCDXDY 178.77872806448093 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0854_101.3;87.0446_74.9;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 18 59 1118 1118_CNP0284270 0.5700044817354666
0.3837969112517205 InChI=1S/C18H25NO/c1-10-6-13-11(2)7-12-4-5-18(13,8-10)16-15(12)17(16,3)14(19)9-20/h4-5,9-10,12-16H,2,6-8,19H2,1,3H3/p+1 796.0;1392.0;696.0;1392.0;1392.0;1756.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1592.0;1392.0;1201.0;1439.0;1392.0;1756.0;1144.0;1392.0;1392.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C][C])[C];79.0545:[C]=[C][C][C][C]=[C];81.0689:C(=[C])([C][C])[C][C];83.0854:[C]([C])[C][C][C][C];91.0547:[C]=[C][C][C]C(=[C])[C];93.0693:[C]=[C][C][C]C(=[C])[C];95.0859:[C](=[C])[C][C][C]([C])[C];97.0655:[C]([C]=O)C1([C])[C][C]1;97.0996:[C]([C])(C1([C])[C][C]1)[N+];111.1165:[C]([C])([C][C]C(=[C])[C])[C];121.1011:[C]([C])[C][C][C]([C])C(=[C])[C];123.1177:[C]([C])([C][C]C(=[C])[C][C])[C];135.1163:[C]=[C][C][C]C(=[C])[C][C][C][C];139.1103:[C]([C])[C]1[C]C1([C])[C]([C]=O)[N+];149.1301:[C]=[C][C][C]C(=[C])[C][C][C]([C])[C];163.1469:[C]1=[C][C]([C])[C][C]C12[C][C]([C])[C][C]2;167.1425:[C]([C])[C][C][C]1[C]C1([C])[C]([C]=O)[N+];219.208:[C]1=[C][C]([C])[C]2[C](C2([C])[C][N+])C13[C][C]([C])[C][C]3 272.20089087209 CNP0187262 C18H26NO+ 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H9+H]+H+;79.0545:[C6H7]+;81.0689:[C6H8]+H+;83.0854:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0693:[C7H8]+H+;95.0859:[C7H10]+H+;97.0655:[C6H6O+2H]+H+;97.0996:[C6H10N]+H+;111.1165:[C8H13+H]+H+;121.1011:[C9H13]+;123.1177:[C9H14]+H+;135.1163:[C10H14]+H+;139.1103:[C8H13NO]+;149.1301:[C11H16]+H+;163.1469:[C12H16+2H]+H+;167.1425:[C10H16NO]+H+;219.208:[C15H23N+H]+H+ UHFFFAOYSA SZCOMUZIRHQWQH 176.67557473822845 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;79.0545_93.0;81.0689_263.6;83.0854_101.3;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;111.1165_108.2;121.1011_166.5;123.1177_109.6;135.1163_131.8;139.1103_222.0;149.1301_102.7;163.1469_131.8;167.1425_86.0;219.208_124.9 21 59 1118 1118_CNP0187262 0.5073487290235659
0.3770489122314887 InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3 1044.0;1144.0;1056.0;696.0;696.0;1492.0;1056.0;1392.0;796.0;1056.0;1156.0;1056.0;796.0;1044.0;796.0;696.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C][C][C]([C])[C][C];83.0485:[C]([C][C])[C]([C])[O];83.0854:[C][C][C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:C([C])([C])([C]([C])[O])[O];113.0961:[C][C][C]([C]([C])[C][C])[O];115.0751:C([C])([C])(C([C])([C])[O])[O];116.0787:C([C])([C])(C([C])([C])[O])[O];125.0962:[C]1[C][C][C]([C])[C]C1([C])[O];139.1103:[C]1[C][C]C([C])([C])[C]C1([C])[O];143.1068:[C]1[C][C]([C]([C])[C]C1([C])[O])[O];153.1281:[C]1[C][C]C([C])([C])[C]([C])C1([C])[O];167.1425:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[O] 272.198759376 CNP0115561 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA YPUMRFQHFUVFJA 173.56922716147443 55.0538_235.9;57.0696_152.6;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 17 59 1118 1118_CNP0115561 0.6110398618227365
0.3717471804996216 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1 796.0;1406.0;696.0;1349.0;1877.0;1756.0;2020.0;1392.0;1224.0;1349.0;1201.0;1256.0;1877.0;1920.0;1392.0;1877.0;796.0;2020.0;1349.0;1920.0;1449.0;1406.0;1306.0 2 55.0538:[C]([C][C])[C];57.0696:[C]([C][C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C][C][C])[C];79.0545:[c][c]c([C])[c][c];81.0689:[C]([C])[C][C][C][C];83.0485:[c]([c])c([c])O[C];83.0854:[C]([C])[C][C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0693:[C]1[C][C][C][C]([C]1)[c];95.0859:[C]([C])[C][C]([C][C])[C];97.0655:[c]([c][c][C])[c]O[C];97.0996:[C]([C][C][C][C][C])[C];111.1165:[C]([C])[C][C]([C][C])[C][C];121.1011:[C]1[C][C][C]([C])[C]([C]1)[C][C];123.1177:[C]1[C][C][C]([C])[C]([C]1)[C][C];135.1163:[C]1[C][C][C]([C][C])[C]([C]1)[C][C];139.1103:[c]([c][c][C][C][N+][C])[c]O[C];149.1301:[C]1[C][C][C]2[C]([C])[N+][C][C][C]2[C]1;163.1469:[C]1[C][C][C]2[C]([C][c][c][C]2[C]1)[N+][C];164.1517:[C]1[C][C][C]C([C]1)([C][C][N+][C])[c][c];165.1626:[C]1[C][C][C]2[C]([C])[N+]([C])[C][C][C]2[C]1;167.1425:[c]([c][c][C][C][N+]([C])[C][C])[c]O[C] 272.20089087209 CNP0026924 C18H26NO+ 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H9+H]+H+;79.0545:[C6H5+H]+H+;81.0689:[C6H9]+;83.0485:[C5H6O]+H+;83.0854:[C6H10]+H+;91.0547:[C7H4+2H]+H+;93.0693:[C7H9]+;95.0859:[C7H11]+;97.0655:[C6H7O+H]+H+;97.0996:[C7H12]+H+;111.1165:[C8H13+H]+H+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;135.1163:[C10H16-H]+;139.1103:[C8H12NO]+H+;149.1301:[C10H17N-2H]+;163.1469:[C11H16N]+H+;164.1517:[C11H18N]+;165.1626:[C11H20N-H]+;167.1425:[C10H16NO]+H+ UHFFFAOYSA MKXZASYAUGDDCJ 171.12864863315696 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;111.1165_108.2;121.1011_166.5;123.1177_109.6;135.1163_131.8;139.1103_222.0;149.1301_102.7;163.1469_131.8;164.1517_61.1;165.1626_86.0;167.1425_86.0 23 59 1118 1118_CNP0026924 0.443858913919521
0.3280639402761804 InChI=1S/C15H28O4/c1-5-14(3,18)10-8-13(17)15(4,19)9-6-7-12(2)11-16/h5,7,13,16-19H,1,6,8-11H2,2-4H3 796.0;696.0;896.0;448.0;348.0;908.0;708.0;896.0;796.0;808.0;796.0;796.0;696.0;696.0;696.0;708.0 2 55.0538:[C]([C])=[C][C];69.0694:[C]([C][C])=[C][C];71.0855:[C]([C][C])=[C][C];73.0638:C([C])(=[C])[C][O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C]([C][C])=[C][C][O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]([C][C][C]([C])[O])=[C][C];115.0751:[C](=[C])[C]([C][C][C][O])[O];116.0787:[C]([C])C([C])([C]([C])[O])[O];125.0962:[C]([C][C][C]([C])[O])=C([C])[C];143.1068:[C]([C][C][C]([C])[O])=C([C])[C][O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O] 272.198759376 CNP0239879 C15H28O4 55.0538:[C4H5+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;143.1068:[C8H15O2]+;144.0714:[C7H14O3-2H]+ UHFFFAOYSA OXUCICPIXVUUAY 151.01967603164812 55.0538_235.9;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;143.1068_59.7;144.0714_70.8 16 59 1118 1118_CNP0239879 0.5554438040812116
1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;808.0;696.0;612.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C]=[C][C][C][C];95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C]([C])=[C][C][C][C][C]=O;107.0847:[C]([C])[C][C]=[C][C][C][C];109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C](=[C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C][C][C]=[C][C][C][C];123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;135.1159:[C]([C])[C][C][C][C]=[C][C][C][C];149.1316:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1265:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];177.1636:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA KVXIRQZWCOAYRD 903.4052723360728 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0204286 0.9370818024869224
0.9993514213027936 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;448.0;896.0;696.0;696.0;808.0;696.0;448.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C](=[C])[C]C(=O)[O];93.0694:[C]([C])[C][C][C]=[C][C];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C]=[C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])=[C][C]C(=O)[O];107.0484:[C]([C])[C][C]=[C][C][C]=O;107.0847:[C]([C])[C][C][C][C]=[C][C];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C]=[C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C]=[C][C]C(=O)[O];113.0955:[C]([C])[C][C]=[C][C][C][O];115.073:[C]([C])[C]=[C][C]C(=O)[O];121.1001:[C]([C])[C][C][C][C][C]=[C][C];123.08:[C]([C])[C][C][C]=[C][C][C]=O;123.116:[C]([C])[C][C][C][C][C]=[C][C];125.0975:[C]([C])[C][C][C]=[C][C][C]=O;135.1159:[C]([C])[C][C][C][C][C][C]=[C][C];149.1316:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1265:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];165.1634:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];177.1636:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C];181.1589:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H5O2+H]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA PCBKWKNYISJGPJ 902.8193429214916 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0135366 0.8205992066802892
0.9923646158527604 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;972.0;696.0;348.0;908.0;896.0;696.0;696.0;808.0;696.0;712.0;1191.0;612.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])=[C][C][C][C][C];95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C](=[C])[C][C][C][C][C]=O;107.0847:[C]([C])[C]=[C][C][C][C][C];109.0998:[C]([C])[C]=[C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C](=[C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]C(=O)[O];113.0955:[C](=[C])[C][C][C][C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C][C]=[C][C][C][C][C];123.08:[C]([C])=[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])=[C][C][C][C][C][C]=O;135.1159:[C]([C])[C][C][C]=[C][C][C][C][C];149.1316:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1265:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];165.1634:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];177.1636:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H10O2-H]+;113.0955:[C7H11O+H]+H+;115.073:[C6H10O2]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA NNNVXFKZMRGJPM 896.5074260411452 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0204690 0.9550242943457704
0.9528242864674412 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;896.0;696.0;696.0;708.0;696.0;348.0;896.0;696.0;696.0;972.0;696.0;1172.0;348.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C](=[C])[C][C][C][C][C];95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0847:[C]([C])=[C][C][C][C][C][C];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C]=[C][C][C][C][C][C];123.08:[C](=[C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C]=[C][C][C][C][C][C];125.0975:[C](=[C])[C][C][C][C][C][C]=O;135.1159:[C]([C])[C][C]=[C][C][C][C][C][C];149.1316:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1265:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];177.1636:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C][C]=[C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA PJHOFUXBXJNUAC 860.7864840045431 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 32 42 1120 1120_CNP0272289 1.0
0.9525191546078524 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;808.0;696.0;612.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C]=[C][C][C][C];95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C][C])[C]=[C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C]([C])=[C][C][C][C][C]=O;107.0847:[C]([C][C])[C]=[C][C][C][C];109.0998:[C]([C][C])[C]=[C][C][C][C];110.1056:[C]([C][C])[C]=[C][C][C][C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C][C][C])[C]=[C][C][C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C](=[C])[C][C][C]C(=O)[O];121.1001:[C]([C][C][C])[C]=[C][C][C][C];123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C][C][C])[C]=[C][C][C][C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;135.1159:[C]([C][C][C][C])[C]=[C][C][C][C];149.1316:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1265:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1485:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];165.1634:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];181.1589:[C]([C][C][C][C][C])[C]=[C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C]=O;219.2095:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA LLPIORNGAIETEI 860.5108262738329 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0017632 0.9203004628600536
0.9485647006309348 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;612.0;896.0;696.0;696.0;808.0;696.0;448.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C][C]=[C][C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C][C]=[C][C][C];95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C][C])[C][C]=[C][C];101.0598:[C](=[C])[C][C]C(=O)[O];107.0484:[C]([C])[C]=[C][C][C][C]=O;107.0847:[C]([C][C])[C][C]=[C][C][C];109.0998:[C]([C][C])[C][C]=[C][C][C];110.1056:[C]([C][C])[C][C]=[C][C][C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C][C][C])[C][C]=[C][C];113.0596:[C]([C])=[C][C][C]C(=O)[O];113.0955:[C]([C])[C]=[C][C][C][C][O];115.073:[C]([C])=[C][C][C]C(=O)[O];121.1001:[C]([C][C][C])[C][C]=[C][C][C];123.08:[C]([C])[C][C]=[C][C][C][C]=O;123.116:[C]([C][C][C])[C][C]=[C][C][C];125.0975:[C]([C])[C][C]=[C][C][C][C]=O;135.1159:[C]([C][C][C][C])[C][C]=[C][C][C];149.1316:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1265:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1485:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];165.1634:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];181.1589:[C]([C][C][C][C][C])[C][C]=[C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C]=O;219.2095:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA CJTYPEFCSFAJMF 856.938351701875 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0306603 0.874391425360795
0.9436569305134296 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;612.0;896.0;696.0;696.0;808.0;696.0;896.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])C([C])=[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C][C])=C([C])[C];83.0851:[C]([C])[C]C([C])=[C];87.0438:[C][C][C]C(=O)[O];93.0694:[C]([C])C([C])=[C][C][C];95.0852:[C]([C])C([C])=[C][C][C];96.0886:[C]([C])[C][C]C([C])=[C];97.0646:[C]([C][C][C]=O)=[C][C];97.1007:[C]([C])[C][C]C([C])=[C];101.0598:[C]([C][C]C(=O)[O])=[C];107.0484:[C]([C][C][C]=O)=C([C])[C];107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])[C]C([C])=[C][C][C];110.1056:[C]([C])[C][C]C([C])=[C][C];111.0801:[C]([C][C][C]=O)=C([C])[C];111.1156:[C]([C])[C][C]C([C])=[C][C];113.0596:[C]([C][C]C(=O)[O])=[C][C];113.0955:[C]([C][C][C][O])=C([C])[C];115.073:[C]([C][C]C(=O)[O])=[C][C];121.1001:[C]([C])[C][C]C([C])=[C][C][C];123.08:[C]([C])C([C])=[C][C][C][C]=O;123.116:[C]([C])[C][C]C([C])=[C][C][C];125.0975:[C]([C])C([C])=[C][C][C][C]=O;135.1159:[C][C][C][C][C]C([C])=[C][C][C];149.1316:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1265:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1485:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];165.1634:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];181.1589:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C];195.1752:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C][C];219.2095:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H6O2+2H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA BMGIYYYMUKDBIL 852.5046463023073 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0427557 0.8726568531038718
0.9279176777826876 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;896.0;908.0;696.0;708.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C](=[C])[C][C][C][C][C][C][C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C](=[C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C]([C])=[C][C][C][C][C][C][C][C];149.1316:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1265:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];177.1636:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA SECPZKHBENQXJG 838.2857224027252 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 30 42 1120 1120_CNP0307038 0.9911971605425232
0.9072605962662468 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;808.0;348.0;896.0;1156.0;696.0;1056.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]1[C][C]1;71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]1[C][C]1;83.0851:[C]([C])[C][C]1[C][C]1;87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C]1[C][C]1;96.0886:[C]([C])[C][C][C]1[C][C]1;97.0646:[C]([C][C])[C][C][C]=O;97.1007:[C]([C])[C][C][C]1[C][C]1;101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C]1[C][C]1;110.1056:[C]([C])[C][C][C][C]1[C][C]1;111.0801:[C]([C][C][C])[C][C][C]=O;111.1156:[C]([C])[C][C][C][C]1[C][C]1;113.0955:[C]([C][C][C])[C][C][C]=O;115.073:[C]([C][C])[C][C]C(=O)[O];121.1001:[C]([C][C][C][C]1[C][C]1)[C][C];123.08:[C]([C][C][C][C])[C][C][C]=O;123.116:[C]([C][C][C][C]1[C][C]1)[C][C];125.0975:[C]([C][C][C][C])[C][C][C]=O;135.1159:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1316:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1265:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1485:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.1634:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];177.1636:[C]([C])[C][C][C]1[C][C]1[C][C][C][C][C][C];181.1589:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C]=O;195.1752:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H14]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H15]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA WDBCAZUOLZZIEJ 819.6240060496964 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 30 42 1120 1120_CNP0435243 0.8182770509715221
0.9045575995431584 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;448.0;708.0;348.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;908.0;796.0;708.0;896.0;896.0;972.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C]=[C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C](=[C])[C][C][C][C][C][C][C][C];149.1316:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];165.1634:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];177.1636:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C];181.1589:[C]([C])=[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H16O]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA HZJHNXIAYMADBX 817.1821045589513 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0252758 0.9829409173478184
0.8804368323905403 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;896.0;908.0;696.0;708.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C]([C])[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C](=[C])[C][C][C][C]([C])[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C][C]=[C])[C][C][C][C][C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C][C]=[C])[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C]([C][C]=[C][C])[C][C][C][C][C];149.1316:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1265:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1485:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];165.1634:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];181.1589:[C]([C][C]=[C][C][C])[C][C][C][C][C][C]=O;195.1752:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C]=O;219.2095:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA YRYADTKRRRPFOA 795.3912763404853 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0173044 0.9744158209156544
0.8597797508740993 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;808.0;348.0;896.0;1156.0;696.0;1056.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]1[C][C]1;71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C][C]1[C][C]1;83.0851:[C]([C])[C][C]1[C][C]1;87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C]1[C][C]1[C];96.0886:[C]([C])[C][C]1[C][C]1[C];97.0646:[C]([C][C])[C][C][C]=O;97.1007:[C]([C])[C][C]1[C][C]1[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C]1[C][C]1[C][C];110.1056:[C]([C])[C][C]1[C][C]1[C][C];111.0801:[C]([C][C][C])[C][C][C]=O;111.1156:[C]([C])[C][C]1[C][C]1[C][C];113.0955:[C]([C][C][C])[C][C][C]=O;115.073:[C]([C][C])[C][C]C(=O)[O];121.1001:[C]([C][C][C][C]1[C][C]1)[C][C];123.08:[C]([C][C][C][C])[C][C][C]=O;123.116:[C]([C][C][C][C]1[C][C]1)[C][C];125.0975:[C]([C][C][C][C])[C][C][C]=O;135.1159:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1316:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1265:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1485:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.1634:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];181.1589:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C]=O;195.1752:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2095:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H14]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H15]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA YFZUZBDROXPBNQ 776.7295599874565 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0436088 0.801495711344653
0.8423513532953824 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 696.0;796.0;696.0;1492.0;796.0;1044.0;1492.0;1144.0;1156.0;1044.0;796.0;1244.0;1044.0;1044.0;1156.0;1044.0;1244.0;1056.0;796.0;1244.0;1244.0;796.0;1044.0;1244.0;1244.0;1044.0;1144.0;1044.0;1156.0;796.0;696.0;720.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];83.0851:[C]([C][C])[C]([C])[C];87.0438:[C]([C][C][C][O])[O];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])C([C])([C])[C][C];97.0646:[C][C][C]C([C])([C])[O];97.1007:[C]([C])C([C])([C])[C][C];101.0598:[C]([C][C][C]([C])[O])[O];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.0998:[C]1[C][C][C]([C])[C][C]1[C];110.1056:[C]1[C][C][C]([C])[C][C]1[C];111.0801:[C]([C])C([C])([C][C][C])[O];111.1156:[C]([C][C])C([C])([C])[C][C];113.0596:[C]([C])[C]([C][C][C][O])[O];113.0955:[C]([C])C([C])([C][C][C])[O];115.073:[C]([C][C]C([C])([C])[O])[O];121.1001:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.08:[C]1[C][C][C]([C])[C]C1([C])[O];123.116:[C]1[C][C][C]([C])[C]C1([C])[C];125.0975:[C]1[C][C][C]([C])[C]C1([C])[O];135.1159:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.1316:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1265:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1485:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];165.1634:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];177.1636:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C];181.1589:[C]1[C][C]C([C])([C]C1([C])[C])[C][C][C][O];195.1752:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C];219.2095:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H10O2-H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H12O2-H]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H17O]+;163.1485:[C12H20-H]+;165.1634:[C12H21]+;177.1636:[C13H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 760.9846537264743 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 32 42 1120 1120_CNP0397657 0.7034837636639735
0.831435690313524 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 348.0;696.0;348.0;796.0;696.0;796.0;448.0;696.0;348.0;796.0;448.0;696.0;348.0;696.0;796.0;696.0;1291.0;1291.0;348.0;1291.0;1091.0;1291.0;348.0;348.0;1303.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C]=[C][C];113.0955:[C][C][C][C]C([C][C])=O;123.08:[C]([C])[C][C]=[C][C][C][C]=O;125.0975:[C]([C])[C][C]=[C][C][C][C]=O;135.1159:[C]([C])[C][C][C][C]=[C][C][C][C];149.1316:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1265:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];177.1636:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C]C([C][C])=O;195.1752:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.2095:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H8O]+H+;97.1007:[C7H13]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H10O]+H+;111.1156:[C8H15]+;113.0955:[C7H12O]+H+;123.08:[C8H12O-H]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H17O]+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+;219.2095:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 751.1233862376199 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;123.08_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0319740 0.8985431874512994
0.8140190100038043 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 696.0;796.0;696.0;1492.0;1044.0;1244.0;1044.0;1044.0;1156.0;1044.0;1044.0;1244.0;796.0;696.0;1156.0;696.0;1244.0;1056.0;796.0;1244.0;1244.0;796.0;1044.0;1156.0;1156.0;1044.0;708.0;808.0;1156.0;696.0;348.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C][C])[C][C];71.0855:[C]([C][C])[C][C];81.0695:[C]([C])[C]([C])[C][C];83.0851:[C]([C])[C]([C])[C][C];93.0694:[C]1[C][C][C]([C])[C][C]1;95.0852:[C]1[C][C][C]([C])[C][C]1;96.0886:[C]1[C][C][C]([C])[C][C]1;97.0646:[C]([C])([C])C([C])([C])[O];97.1007:[C]([C][C][C][C])[C][C];101.0598:[C]([C][C]([C])[O])O[C];107.0847:[C]1[C][C]C([C])([C])[C][C]1;109.0998:[C]1[C][C][C]([C])[C][C]1[C];110.1056:[C]1[C][C][C]([C])[C][C]1[C];111.0801:[C]([C])([C]O[C])[C]([C])[C];111.1156:[C]1[C][C][C]([C])[C][C]1[C];113.0596:[C]([C])([C]O[C])[C]([C])[O];113.0955:[C]([C])([C]O[C])[C]([C])[C];115.073:[C]([C]C([C])([C])[O])O[C];121.1001:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.08:[C]1[C][C][C]([C][C]1[C])O[C];123.116:[C]1[C][C]C([C])([C])[C][C]1[C];125.0975:[C]1[C][C][C]([C][C]1[C])O[C];135.1159:[C]1[C][C]C([C])([C][C])[C][C]1[C];149.1316:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1265:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1485:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];165.1634:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];177.1636:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])[C]1[C];181.1589:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1)O[C];195.1752:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H12O2-H]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H16-H]+;149.1316:[C11H18-H]+;153.1265:[C10H17O]+;163.1485:[C12H19]+;165.1634:[C12H19+H]+H+;177.1636:[C13H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H23O]+ UHFFFAOYSA BILVSWJUTDNMCE 735.3890654192272 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4 31 42 1120 1120_CNP0133644 0.703855178864843
0.7624447937052762 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 696.0;696.0;696.0;796.0;696.0;908.0;808.0;348.0;708.0;1291.0;796.0;696.0;696.0;696.0;796.0;1291.0;796.0;796.0;348.0;1291.0;696.0;1291.0;1091.0;908.0;348.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])([C])[C]=[C][C];83.0851:[C]([C])([C])[C]=[C][C];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])[C]([C])[C][C][C];97.0646:[C]([C])C(C([C])=[C])=O;97.1007:[C]([C])[C]([C])[C][C][C];107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])([C][C][C])[C]=[C][C];110.1056:[C]([C])([C][C][C])[C]=[C][C];111.0801:[C]([C])[C]=C([C])C([C])=O;111.1156:[C]([C])([C][C][C])[C]=[C][C];113.0955:[C]([C])([C])[C]C([C])([C])[O];121.1001:[C]([C])[C]C([C])=[C][C]([C])[C];123.08:[C]([C])([C])[C]=C([C])C([C])=O;123.116:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0975:[C]([C])C(C([C])=[C][C][C])=O;149.1316:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];153.1265:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1485:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];165.1634:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];177.1636:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];181.1589:[C]([C])C(C([C])=[C][C]([C])[C][C]([C])[C])=O;219.2095:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H14O-H]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;149.1316:[C11H19-2H]+;153.1265:[C10H16O]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;219.2095:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 688.7966464985359 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;219.2095_325.8 26 42 1120 1120_CNP0260995 0.7789474492370432
0.7591032915968331 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 1144.0;1044.0;1144.0;1156.0;1044.0;1244.0;1044.0;1044.0;1244.0;1056.0;1156.0;1044.0;1044.0;1492.0;1144.0;796.0;1156.0;1244.0;1044.0;1044.0;1156.0;1156.0;796.0;708.0;808.0;1156.0;696.0;348.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0851:[C]([C])[C]([C])[C][C];93.0694:[C]1[C][C][C][C][C]1[C];95.0852:[C]1[C][C][C][C][C]1[C];96.0886:[C]1[C][C][C][C][C]1[C];97.0646:[C][C][C]([C])[C]([C])[O];97.1007:[C][C][C]([C])[C]([C])[C];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.0998:[C]1[C][C][C][C]C1([C])[C];110.1056:[C]1[C][C][C][C]C1([C])[C];111.0801:[C]([C])([C])[C][C]([C])O[C];111.1156:[C]1[C][C][C][C]C1([C])[C];113.0955:[C][C][C]([C])C([C])([C])[O];121.1001:[C]1[C][C][C]([C])[C]C1([C])[C];123.08:[C]1[C][C]C([C])([C][C]1)O[C];123.116:[C]([C])C1([C])[C][C][C][C][C]1;125.0975:[C]1[C][C]C([C])([C][C]1)O[C];135.1159:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1316:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1265:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1485:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];165.1634:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];177.1636:[C]([C][C])C1([C])[C][C][C]([C][C]1)[C]([C])[C];181.1589:[C]1[C][C]C([C])([C]2[C][C][C][C][C]12)O[C];195.1752:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;107.0847:[C8H12-H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H13+H]+H+;113.0955:[C7H14O-H]+;121.1001:[C9H14-H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H16-H]+;149.1316:[C11H18-H]+;153.1265:[C10H18O-H]+;163.1485:[C12H19]+;165.1634:[C12H19+H]+H+;177.1636:[C13H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H23O]+ UHFFFAOYSA HGKRVDDOQIUQDS 685.7779158762463 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4 28 42 1120 1120_CNP0313496 0.6859441342843025
0.7511803791023131 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 696.0;796.0;696.0;1144.0;796.0;1156.0;1056.0;1244.0;1044.0;1392.0;1156.0;1056.0;1056.0;1044.0;1044.0;1592.0;796.0;1392.0;1156.0;1244.0;1056.0;796.0;1156.0;796.0;1156.0;1056.0;796.0;696.0;720.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0851:[C]([C][C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];96.0886:[C][C][C]([C])[C]([C])[C];97.0646:[C]([C][C]([C])[C][C])[O];97.1007:[C][C][C]([C])[C]([C])[C];101.0598:[C]([C][C]([C])[C][O])[O];107.0847:[C]1[C][C][C][C]C1([C])[C];109.0998:[C]1[C][C][C][C]C1([C])[C];110.1056:[C][C][C]([C])[C]([C])[C][C];111.0801:[C]1[C][C][C]([C][C]1[C])[O];111.1156:[C]([C])[C]C([C])([C])[C][C];113.0596:[C]([C][C]([C])[C]([C])[O])[O];113.0955:[C]([C][C]([C])[C]([C])[C])[O];115.073:[C]([C][C]([C])[C]([C])[O])[O];121.1001:[C]1[C][C][C][C]([C])C1([C])[C];123.08:[C]1[C][C][C]([C]([C])[C]1[C])[O];123.116:[C]1[C][C][C][C]([C])C1([C])[C];125.0975:[C]1[C][C][C]([C]C1([C])[C])[O];135.1159:[C]([C])[C]1C([C])([C])[C][C][C][C]1;153.1265:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1485:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;165.1634:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;181.1589:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1[O];195.1752:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.2095:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;107.0847:[C8H12-H]+;109.0998:[C8H12]+H+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0596:[C6H11O2-2H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;121.1001:[C9H14-H]+;123.08:[C8H13O-2H]+;123.116:[C9H14]+H+;125.0975:[C8H14O-H]+;135.1159:[C10H16-H]+;153.1265:[C10H18O-H]+;163.1485:[C12H20-H]+;165.1634:[C12H20]+H+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 678.6203149564395 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0429710 0.6712608521001571
0.7456181024042835 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 448.0;348.0;448.0;796.0;348.0;348.0;796.0;448.0;708.0;348.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;908.0;796.0;708.0;708.0;796.0;896.0;708.0;972.0;1203.0 2 57.0705:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C]=[C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C]=[C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C]=[C][C][C][C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])=[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])=[C][C][C][C][C][C][C][C][C][C];177.1636:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H22-H]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H22O]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA UFRASUJYZLLIJC 673.5953248612476 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 26 42 1120 1120_CNP0122829 0.9267663134716118
0.7342347546368173 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 696.0;796.0;696.0;1144.0;796.0;1144.0;1044.0;1044.0;1044.0;1156.0;1056.0;796.0;1044.0;696.0;1244.0;796.0;796.0;1244.0;908.0;796.0;1156.0;1044.0;1156.0;796.0;696.0;1280.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])C([C])([C])[C];83.0851:[C]([C][C])[C]([C])[C];95.0852:[C]([C])C([C])([C])[C][C];96.0886:[C]([C])C([C])([C])[C][C];97.0646:[C]1[C][C]([C]O1)[C][C];97.1007:[C]([C][C])C([C])([C])[C];109.0998:[C]([C])C([C])([C])[C][C][C];110.1056:[C]([C])C([C])([C])[C][C][C];111.0801:[C]1[C][C]([C]([C])O1)[C][C];111.1156:[C]([C][C])C([C])([C])[C][C];113.0955:[C]1[C][C]([C]([C])O1)[C][C];123.08:[C]1[C][C]([C]([C])O1)[C]([C])[C];123.116:[C]1[C][C][C]([C])[C]C1([C])[C];125.0975:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1159:[C]1[C][C]C([C])([C])[C]C1([C])[C];149.1316:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1265:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1485:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];165.1634:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[C];177.1636:[C]1[C][C]C([C])([C][C])[C]([C][C])C1([C])[C];181.1589:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C];195.1752:[C]1[C][C]C([C])([C]2[C][C]O[C]2)[C]C1([C])[C];219.2095:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0955:[C7H12O]+H+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H18O-H]+;163.1485:[C12H20-H]+;165.1634:[C12H21]+;177.1636:[C13H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 663.3115484712836 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 26 42 1120 1120_CNP0243591 0.7029116121693835
0.6965869187537519 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 448.0;348.0;448.0;896.0;348.0;348.0;896.0;448.0;708.0;348.0;348.0;896.0;448.0;708.0;348.0;808.0;348.0;908.0;896.0;708.0;708.0;896.0;708.0;708.0;1203.0 2 57.0705:[C](=[C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C](=[C])[C][C][C][C][C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+;219.2095:[C16H28-H]+ UHFFFAOYSA HVODZEXFHPAFHB 629.3002950424791 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0402177 0.8340022700342
0.6520289744130929 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;696.0;696.0;896.0;696.0;348.0;896.0;448.0;708.0;348.0;348.0;896.0;448.0;708.0;348.0;808.0;348.0;908.0;1144.0;708.0;1056.0;1144.0;1056.0;1056.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C][C])[C][C];81.0695:[C]([C][C])[C][C][C];83.0851:[C]([C][C])[C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C][C][C])[C][C][C];96.0886:[C]1[C][C][C][C][C][C]1;97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]1[C][C][C][C][C][C]1;101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C][C][C][C])[C][C][C];110.1056:[C]1[C][C][C][C]([C])[C][C]1;111.0801:[C]([C][C])[C][C][C][C]=O;111.1156:[C]1[C][C][C][C]([C])[C][C]1;113.0955:[C]([C][C])[C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C][C][C])[C][C][C][C]=O;123.116:[C]([C][C][C][C][C])[C][C][C];125.0975:[C]([C][C][C])[C][C][C][C]=O;153.1265:[C]([C][C][C][C][C])[C][C][C][C]=O;165.1634:[C]([C][C][C][C][C][C][C][C])[C][C][C];181.1589:[C]([C][C][C][C][C][C][C])[C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.2095:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA UQBKDOGXRBMFLK 589.0464132006705 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0195419 0.7274583069933198
0.628696600335868 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 348.0;696.0;612.0;796.0;796.0;348.0;348.0;708.0;708.0;796.0;448.0;808.0;348.0;348.0;796.0;448.0;808.0;348.0;796.0;708.0;348.0;796.0;808.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C]=[C][C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C]=[C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C]=[C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C](=[C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 567.967823443188 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0272144 0.9463326953837112
0.6206246097904945 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;696.0;612.0;908.0;796.0;696.0;808.0;696.0;696.0;1191.0;896.0;708.0;796.0;808.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])C([C])=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]C([C])=[C];83.0851:[C]([C])[C]C([C])=[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C]C([C])=[C];96.0886:[C]([C])[C][C]C([C])=[C];97.0646:[C]([C][C][C]=O)=[C][C];97.1007:[C]([C])[C][C]C([C])=[C];101.0598:[C][C][C]C(=O)O[C];107.0484:[C]([C][C][C]=O)=C([C])[C];109.0998:[C]([C])[C][C][C]C([C])=[C];110.1056:[C]([C])[C][C][C]C([C])=[C];111.0801:[C]([C][C][C]=O)=C([C])[C];111.1156:[C]([C])[C][C][C]C([C])=[C];113.0596:[C]([C][C]C(=O)O[C])=[C];113.0955:[C]([C][C][C]O[C])=[C][C];115.073:[C]([C][C]C(=O)O[C])=[C];123.08:[C]([C])C([C])=[C][C][C][C]=O;123.116:[C]([C])[C][C][C][C]C([C])=[C];125.0975:[C]([C])C([C])=[C][C][C][C]=O;153.1265:[C]([C])[C][C]C([C])=[C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C]C([C])=[C][C];181.1589:[C]([C])[C][C][C][C]C([C])=[C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C]C([C])=[C][C][C][C]=O 254.2245802 CNP0293138 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H8O2+2H]+H+;123.08:[C8H11O]+;123.116:[C9H16-H]+;125.0975:[C8H11O+H]+H+;153.1265:[C10H15O+H]+H+;165.1634:[C12H22-H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 560.6755446262506 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 26 42 1120 1120_CNP0293138 0.7372115045254289
0.6206119797433668 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;808.0;348.0;1072.0;796.0;972.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]C(=O)[O];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]C(=O)O[C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C]=[C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])=[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]=O 254.2245802 CNP0367708 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H15O+H]+H+;165.1634:[C12H22-H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 560.6641345750855 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0367708 0.899535676125226
0.6204480998479852 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;708.0;908.0;348.0;808.0;796.0;708.0;708.0;796.0;708.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C]=[C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H11O2]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA KGZMFHROPZCEME 560.516084613568 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0208913 0.811493223885776
0.6150454600091536 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;696.0;908.0;612.0;808.0;796.0;708.0;708.0;796.0;708.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C]C(=O)O[C];113.0955:[C]([C])[C]=[C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.08:[C]([C])[C][C]=[C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C][C]=[C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C]=[C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];181.1589:[C]([C])[C][C][C][C][C][C]=[C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H10O2]+H+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA IQQBJPFABNIERI 555.6353112986346 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0143800 0.7320600279418961
0.6076045527860239 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 348.0;696.0;612.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C]=[C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C]=[C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C][C]=[C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C](=[C])[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA XXPBOEBNDHAAQH 548.9131564822957 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0323196 0.9086494198151294
0.6044586998449494 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 612.0;348.0;448.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1172.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C]=[C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C][C]=[C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C]=[C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C]=[C][C][C][C][C];110.1056:[C]([C])[C][C]=[C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C]=[C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C]=[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];181.1589:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA LAXUVNVWTBEWKE 546.071176349335 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0105547 0.9075375687900613
0.6038176464908324 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 448.0;348.0;448.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1291.0 2 57.0705:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C]=[C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C]=[C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C]=[C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])=[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C]([C])=[C][C][C][C][C][C][C][C][C][C];181.1589:[C](=[C])[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA YJINQJFQLQIYHX 545.4920453693769 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0286863 0.907310998812936
0.6033353081027059 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1172.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C][C][C]=[C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C][O];153.1265:[C]([C])=[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];181.1589:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA VZGHIFSDFDWSOD 545.0562983264933 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0165597 0.9071405240827711
0.6026833328167158 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;696.0;348.0;796.0;696.0;808.0;696.0;960.0;708.0;348.0;1291.0;796.0;808.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C][O];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.08:[C](=[C])[C][C][C][C]O[C][C];123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C]=[C][C][C][C][C][O];153.1265:[C]([C])[C][C][C]=[C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA IAGBQBDKOCVGCC 544.4673004156972 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0250860 0.8089188409194785
0.5969665542689032 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 448.0;348.0;448.0;796.0;796.0;348.0;348.0;1172.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1291.0 2 57.0705:[C]([C])=[C][C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])=[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0851:[C]([C])=[C][C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C]([C])=[C][C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])=[C][C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C](=[C])[C][C][C][C][C][C];110.1056:[C]([C])=[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])=[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C](=[C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C](=[C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H23O-2H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA CRJBZFQLVNBSHX 539.3027325348255 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0302921 0.9048895906757887
0.5889263371132099 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;696.0;1291.0;696.0;348.0;796.0;448.0;1172.0;348.0;796.0;972.0;348.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C]=[C][C][C];125.0975:[C](=[C])[C][C][C][C][C][C][O];153.1265:[C]([C])[C]=[C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H13O]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA UEZQOSGCHCNWOE 532.0391579656451 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0286306 0.8727428675048209
0.5808953826926848 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;696.0;1172.0;696.0;348.0;796.0;696.0;808.0;696.0;796.0;708.0;348.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C](=[C])[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C](=[C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C][C]=[C][C];125.0975:[C]([C])=[C][C][C][C][C][C][O];153.1265:[C]([C])[C][C]=[C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA SBLGLBNKXWHUFO 524.7839514002521 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0152601 0.8637997652089285
0.5644262572429491 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 448.0;348.0;448.0;1160.0;1160.0;348.0;348.0;1291.0;1172.0;1160.0;448.0;1291.0;348.0;348.0;1160.0;448.0;1291.0;348.0;796.0;808.0;348.0;1160.0;1291.0;1291.0 2 57.0705:[C](=[C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C](=[C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C]O[C][C];195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H23-2H]+;181.1589:[C12H23O-2H]+;195.1752:[C13H25O-2H]+ UHFFFAOYSA DZXBZPMJYIXTTI 509.9056566381968 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0110132 0.8599889510127436
0.5588056808371626 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 653.0;1044.0;1144.0;1549.0;1001.0;1013.0;765.0;1506.0;958.0;808.0;1001.0;405.0;696.0;696.0;958.0;653.0;1101.0;853.0;1113.0;653.0;1001.0;853.0;653.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0851:[C]([C])[C]([C])[C][C];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]1[C][C][C][C]([C])[N]1;97.0646:[C]([C])[C][N+]=[C][N][C];97.1007:[C]([C])[C]([C])[C]([C])[C];101.0598:[C]([C])[C][N+]=C([N])[O];109.0998:[C]1[C][C]2[C][C]N1[C][C]2;110.1056:[C]1[C][C]2[C][C]N1[C][C]2;111.0801:[C]1[C][C][C][C]([C][N])[N]1;111.1156:[C]([C])[C]1[C][N][C][C][C]1;113.0596:[C]([C])[N+]=C([N][C][C])[O];121.1001:[C]1[C][C]2[C][C]([C])N1[C][C]2;123.08:[C]([C])[C][N+]=[C][N][C][C][C];123.116:[C]1[C][C]2[C][C]([C])N1[C][C]2;125.0975:[C]1[C][C][C][C]([C][N])N1[C];135.1159:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1265:[C]1[C][C]2[C][C]([C][N])N1[C][C]2[C];181.1589:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C][N]1;195.1752:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=[N+] 254.22268893609 CNP0359527 C14H28N3O+ 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;95.0852:[C7H13-2H]+;96.0886:[C6H10N]+;97.0646:[C5H10N2-H]+;97.1007:[C7H13]+;101.0598:[C4H10N2O-H]+;109.0998:[C7H11N]+;110.1056:[C7H11N]+H+;111.0801:[C6H11N2]+;111.1156:[C7H13N]+;113.0596:[C5H10N2O-H]+;121.1001:[C8H13N-2H]+;123.08:[C7H12N2-H]+;123.116:[C8H13N]+;125.0975:[C7H13N2]+;135.1159:[C9H15N-2H]+;153.1265:[C9H16N2]+H+;181.1589:[C10H18N3]+H+;195.1752:[C11H19N3+H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 504.8279982796415 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0359527 0.47616077836950316
0.5576271544396911 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 348.0;796.0;696.0;808.0;708.0;696.0;808.0;708.0;808.0;708.0;696.0;1244.0;1144.0;808.0;1044.0;796.0;708.0;696.0;1291.0;1244.0;1091.0;808.0;808.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]1[C][C][C][C][C]1;83.0851:[C]1[C][C][C][C][C]1;87.0438:C([C])(=O)O[C][C];95.0852:[C]1[C][C][C]([C])[C][C]1;96.0886:[C]1[C][C][C]([C])[C][C]1;97.0646:[C]1[C][C][C][C]([C]1)[O];97.1007:[C]1[C][C][C]([C])[C][C]1;101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C]([C][C][C])[C][C];110.1056:[C]([C])[C]([C][C][C])[C][C];111.0801:[C]1[C][C][C]([C])[C]([C]1)[O];111.1156:[C]([C])[C]([C][C][C])[C][C];113.0596:[C]([C])[C][C]OC([C])=O;113.0955:[C]1[C][C][C]([C])[C]([C]1)[O];115.073:[C]([C])[C][C]OC([C])=O;123.08:[C]1[C][C][C][C]([C]1)O[C][C];123.116:[C]([C])[C]([C][C][C])[C][C][C];125.0975:[C]1[C][C][C][C]([C]1)O[C][C];153.1265:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];165.1634:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1;181.1589:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1[O];195.1752:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA MLJPLDNJQXMBNO 503.7633113185785 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0126482 0.8004785855583105
0.5436584500710369 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 348.0;796.0;348.0;1244.0;796.0;696.0;1244.0;896.0;1056.0;796.0;448.0;1244.0;896.0;1056.0;796.0;348.0;1056.0;448.0;1256.0;1244.0;1056.0;1056.0;1244.0;1056.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C][C][C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]OC([C]1)=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]OC([C]1[C])=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C]OC([C]1[C])=O;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H24O-H]+ UHFFFAOYSA KLYJLZWBEPGCLK 491.14391014423234 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0177107 0.8220582926621662
0.5415188607634938 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;448.0;1256.0;896.0;1068.0;796.0;448.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]1[C][C]OC1=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]([C])OC1=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C]1[C][C]C(=O)O1;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C]1[C][C]C(=O)O1;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0109738 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA SRIFJCOBFTWCTM 489.210993883164 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0109738 0.8382140177497276
0.5396294729675143 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 696.0;796.0;696.0;1244.0;796.0;696.0;1244.0;1144.0;808.0;796.0;696.0;1244.0;1144.0;808.0;796.0;796.0;708.0;696.0;1256.0;1244.0;808.0;808.0;1244.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C]([C])[C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C][C]O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]([C])[C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C]([C])[C]=O;115.073:[C]([C])[C][C][C]O[C]=O;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C][C])[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]([C])[C]=O;153.1265:[C]([C])[C][C][C][C][C][C]([C])[C]=O;165.1634:[C]([C][C][C][C][C])[C][C][C][C][C][C];181.1589:[C]([C][C][C])[C][C][C][C][C][C]([C])[C]=O;195.1752:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA SFBRIARRAADNRK 487.5041109867887 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0362475 0.8767061600761253
0.5368271873632618 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;708.0;1256.0;896.0;1068.0;796.0;448.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C][C][C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C][C][C]=O)[C][C];97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]C(=O)O[C]1;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]C(=O)O[C]1[C];113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C]C(=O)O[C]1[C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0270112 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA ZMJKQSSFLIFELJ 484.97251139731554 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0270112 0.8196796563659425
0.5334109686554572 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;708.0;1256.0;896.0;1068.0;796.0;708.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C][C][C])[C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C][C])[C]C(=O)[O];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C][C][C][C])[C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C][C]OC([C]1)=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C][C]OC([C]1)=O;123.08:[C]([C][C][C][C][C])[C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C][C][C][C][C])[C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0138261 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA JDBCCUBGERLOBZ 481.8862814052317 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0138261 0.8331188162696186
0.5210795468443854 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;348.0;348.0;1160.0;348.0;696.0;1091.0;1091.0;1160.0;448.0;1303.0;348.0;696.0;1160.0;448.0;1291.0;348.0;796.0;808.0;360.0;1172.0;1291.0;1291.0 2 57.0705:[C]([C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C]O[C];111.1156:[C](=[C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C]O[C][C][C][C];181.1589:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C];195.1752:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C][C] 254.2245802 CNP0076839 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H9]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA DIXHGNMBGFNHPV 470.74600992570936 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0076839 0.8943044942864112
0.5190785223041926 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 696.0;796.0;696.0;1244.0;1244.0;796.0;696.0;808.0;808.0;1244.0;1144.0;808.0;796.0;696.0;1244.0;1144.0;808.0;796.0;796.0;708.0;696.0;1244.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C][C][C][C][C][C][C][C];110.1056:[C][C][C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]C(=O)O[C];123.116:[C]([C][C][C][C][C][C][C])[C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C][C])[C][C][C][C][C][C]=O;165.1634:[C]([C][C][C][C][C][C][C])[C][C][C][C];181.1589:[C]([C][C][C][C][C])[C][C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA BXUAFPXADZNGNU 468.9382738060254 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0156024 0.8694427577527687
0.5184154756166499 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 696.0;796.0;696.0;1256.0;1256.0;796.0;696.0;808.0;808.0;1256.0;1156.0;808.0;796.0;696.0;1256.0;1156.0;808.0;796.0;796.0;708.0;696.0;1256.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])([C])O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C]([C])O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C][C][C][C][C][C][C][C];113.0596:[C]([C])[C][C]([C])O[C]=O;113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]([C])O[C]=O;123.116:[C]([C][C])[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C][C][C][C][C][C][C]=O)[C];165.1634:[C]([C][C][C][C][C])[C][C][C][C][C][C];181.1589:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C];195.1752:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA GILZFLFJYUGJLX 468.3392739326943 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0420203 0.8692084145863774
0.5174502604908224 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 348.0;348.0;348.0;1160.0;348.0;696.0;1091.0;1091.0;796.0;696.0;1303.0;696.0;696.0;796.0;448.0;1172.0;348.0;796.0;972.0;360.0;808.0;1291.0;1291.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])=C([C])[C];71.0855:[C]([C])[C][C][C];81.0695:[C][C][C][C]([C])[C];83.0851:[C]([C][C])=C([C])[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C][C][C][C])=[C][C];96.0886:[C]([C][C][C][C])=[C][C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C]([C][C][C][C])=[C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C][C][C]([C])[C])=[C][C];110.1056:[C]([C][C][C][C])=C([C])[C];111.0801:[C][C][C][C]([C])[C][C][O];111.1156:[C]([C][C][C][C])=C([C])[C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C][C][C][C]([C])[C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];123.116:[C]([C][C][C]([C])[C][C])=[C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C]O[C][C][C][C];181.1589:[C]([C][C][C]([C])[C][C]O[C][C])=C([C])[C];195.1752:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H9]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H13O]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA KNYRCCKTQMBSFP 467.46729349908327 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0002669 0.8109112300741907
0.5121537725349972 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 348.0;796.0;696.0;1256.0;1256.0;796.0;448.0;1068.0;1068.0;1256.0;896.0;1068.0;796.0;896.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1256.0;1256.0;1068.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]([C])[C];83.0851:[C]([C])[C][C]([C])[C];87.0438:[C]1([C])[C]OC1=O;95.0852:[C]([C])([C])[C][C]([C])[C];96.0886:[C]([C])([C])[C][C]([C])[C];97.0646:[C]([C])[C][C]([C])[C]=O;97.1007:[C]([C])([C])[C][C]([C])[C];101.0598:[C]1([C])[C]([C])OC1=O;109.0998:[C]([C])[C][C]([C])[C][C][C];110.1056:[C]([C])[C][C]([C])[C][C][C];111.0801:[C]([C])([C])[C][C]([C])[C]=O;111.1156:[C]([C])[C][C]([C])[C][C][C];113.0596:[C]([C])[C]1[C]([C])C(=O)O1;113.0955:[C]([C])([C])[C][C]([C])[C][O];115.073:[C]([C])[C]1[C]([C])C(=O)O1;123.116:[C]([C])[C][C]([C])[C][C]([C])[C];125.0975:[C]([C])[C][C]([C])[C]([C][C])[O];153.1265:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;165.1634:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C];181.1589:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O;195.1752:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O 254.2245802 CNP0292558 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H6O2+2H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA CFHHQGFWTMEJQN 462.6824183549262 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0292558 0.8277931170160338
0.504608094457446 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 696.0;796.0;696.0;1551.0;1551.0;796.0;808.0;696.0;808.0;1551.0;1451.0;808.0;796.0;696.0;1551.0;1451.0;808.0;796.0;796.0;708.0;696.0;1551.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C][C]O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]O[C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C])[C][C][C][C][C][C][C]=O;165.1634:[C]([C][C][C][C])[C][C][C][C][C][C][C];181.1589:[C]([C][C][C][C])[C][C][C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA LOKPJYNMYCVCRM 455.8656129963158 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0181076 0.8643284182283405
0.4689381322410331 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 696.0;796.0;696.0;348.0;796.0;1056.0;1056.0;720.0;1244.0;1044.0;908.0;708.0;708.0;796.0;808.0;1244.0;696.0;1044.0;708.0 2 57.0705:[C][C][C][C];69.0697:[C]([C][C][C])[C];71.0855:[C]([C][C][C])[C];83.0851:[C]1[C][C][C][C][C]1;87.0438:[C]([C])([C]([C])[O])[O];97.0646:[C]([C])[C]([C])[C]([C])[O];101.0598:C([C])([C])([C]([C])[O])[O];107.0847:[C]1[C][C][C][C]([C]1)[C][C];109.0998:[C]1[C][C][C][C]([C]1)[C][C];110.1056:[C]1[C][C][C][C]([C]1)[C][C];111.0801:[C]1[C][C][C][C]([C]1)[C][O];111.1156:[C]1[C][C][C][C]([C]1)[C][C];113.0596:[C]([C])C([C])([C]([C])[O])[O];113.0955:[C]1[C][C][C][C]([C]1)[C][O];115.073:[C]([C])C([C])([C]([C])[O])[O];153.1265:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];181.1589:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C])[O];195.1752:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.2095:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;83.0851:[C6H11]+;87.0438:[C4H8O2-H]+;97.0646:[C6H11O-2H]+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H13+H]+H+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;153.1265:[C10H17O]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 423.6411810659798 57.0705_217.2;69.0697_369.2;71.0855_178.1;83.0851_564.7;87.0438_521.2;97.0646_395.3;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;153.1265_356.2;181.1589_221.5;195.1752_182.4;219.2095_325.8 19 42 1120 1120_CNP0062713 0.5652615855236401
0.4667021265141577 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 348.0;696.0;696.0;796.0;696.0;1091.0;1072.0;1091.0;448.0;708.0;348.0;696.0;1303.0;1103.0;1103.0;708.0;1203.0;696.0;808.0;696.0;1303.0;360.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])C(=[C][C])[C]=O;97.1007:[C]([C])[C][C]=[C][C][C];101.0598:[C]([C])[C][C]O[C]=O;107.0847:[C]([C])[C][C]=C([C][C])[C];109.0998:[C]([C])[C][C]=C([C][C])[C];110.1056:[C]([C])[C][C]=C([C][C])[C];111.0801:[C]([C])C(=[C][C][C])[C]=O;111.1156:[C]([C])[C][C]=C([C][C])[C];113.0596:[C]([C])C(=[C])C(=O)O[C];113.0955:[C]([C])[C]([C][C][C])[C][O];115.073:[C]([C])[C]([C])[C]O[C]=O;123.08:[C]([C])[C][C]=C([C][C])[C][O];125.0975:[C]([C])[C][C]=C([C][C])[C]=O;181.1589:[C]([C])[C][C]=C([C][C])[C]O[C][C][C][C];195.1752:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H5O2+H]+H+;96.0886:[C7H13-H]+;97.0646:[C6H8O]+H+;97.1007:[C7H13]+;101.0598:[C5H8O2]+H+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H10O]+H+;111.1156:[C8H13+H]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H14O-H]+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA QSJFUJOBLOPMJZ 421.62116170334696 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;181.1589_221.5;195.1752_182.4 22 42 1120 1120_CNP0288341 0.5965185956623825
0.4525807377603772 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 348.0;796.0;348.0;1201.0;796.0;958.0;710.0;1201.0;1101.0;958.0;1001.0;1349.0;1201.0;1101.0;958.0;753.0;653.0;1001.0;1156.0;1158.0;958.0;958.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]1[C][C]O[C]1[C][C];97.1007:[C]([C])[C][C][C][C][C];101.0598:[N+]=C([N])[N][C]O[C];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]1[C][C]O[C]1[C][C][C];111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]O[C]1[N][C]=[N+];113.0955:[C]([C])[C][C][N]C(=[N+])[N];115.073:[C]1[C][C]([N]C(=[N+])[N]1)[O];123.08:[C]([C])[C][C][C]1[C][C][C]O1;125.0975:[C]([C])[C][C][C]1[C][C][C]O1;153.1265:[C]([C])[C][C][C][C][C]1[C][C][C]O1;181.1589:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]O1;195.1752:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C3H6N3O]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C5H9N2O]+;113.0955:[C5H11N3]+;115.073:[C4H7N3O+H]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;181.1589:[C12H21O]+;195.1752:[C13H24O-H]+ UHFFFAOYSA MZPVPUPQAKPPHF 408.8638246504744 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 22 42 1120 1120_CNP0431768 0.45046549606999364
0.4475582396540263 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 348.0;696.0;348.0;1091.0;796.0;908.0;796.0;1203.0;348.0;1291.0;808.0;708.0;696.0;708.0;796.0;348.0;1160.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]C([C])=[C];83.0851:[C]([C])([C])[C][C][C];97.0646:[C]([C])C(C([C])=[C])=O;107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])[C]([C])[C][C]([C])[C];110.1056:[C]([C])[C]([C])[C][C]([C])[C];111.0801:C([C])(=[C][C][C])C([C])=O;111.1156:[C]([C])[C]([C])[C][C]([C])[C];113.0955:[C]([C])([C])[C][C]([C])[C][O];125.0975:[C]([C])C(C([C])=[C][C][C])=O;153.1265:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];177.1636:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];181.1589:[C]([C])([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];219.2095:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H12-H]+;97.0646:[C6H9O]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H14O-H]+;125.0975:[C8H13O]+;153.1265:[C10H19O-2H]+;177.1636:[C13H23-2H]+;181.1589:[C12H22O-H]+;219.2095:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 404.326473380899 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;97.0646_395.3;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;125.0975_178.1;153.1265_356.2;177.1636_308.4;181.1589_221.5;219.2095_325.8 17 42 1120 1120_CNP0332192 0.6352039299068643
0.422192053391152 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 348.0;796.0;348.0;796.0;460.0;1091.0;1091.0;896.0;1091.0;796.0;448.0;896.0;1091.0;796.0;348.0;808.0;448.0;1291.0;1091.0;1091.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:C(=[C])([C])C(=O)[O];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])O[C]C(=[C])[C];97.1007:[C]([C])[C][C][C][C][C];101.0598:C(=[C])([C])C(=O)O[C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C]O[C]C(=[C])[C];111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])OC(C(=[C])[C])=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])OC(C(=[C])[C])=O;123.08:[C]([C])[C][C]O[C]C(=[C])[C];125.0975:[C]([C])[C][C]O[C]C(=[C])[C];153.1265:[C]([C])[C][C][C][C]O[C]C(=[C])[C];181.1589:[C]([C])[C][C][C][C][C][C]O[C]C(=[C])[C];195.1752:[C]([C])[C][C][C][C][C][C][C]O[C]C(=[C])[C] 254.2245802 CNP0079997 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H14O-H]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA GMSCBRSQMRDRCD 381.41052697195954 57.0705_217.2;69.0697_369.2;71.0855_178.1;83.0851_564.7;87.0438_521.2;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 20 42 1120 1120_CNP0079997 0.6910444886247635
1.0 InChI=1S/C4HCl3N2O2/c5-1-2(9(10)11)4(7)8-3(1)6/h8H 1832.0;1831.0;1831.0;1225.0;1932.0;1224.0;1931.0;2032.0;1630.0;1224.0;1563.0;1224.0;1225.0;1729.0;1324.0;843.0;1762.0 2 102.9705:c([c]N=O)(Cl)[n];105.9628:[c]([c]Cl)N(=O)=O;107.0009:c([c]N=O)(Cl)[n];107.9602:[c]([c]Cl)[c]Cl;109.9585:Cl[c]n[c]Cl;116.9511:c([c])([c]Cl)N(=O)=O;120.9806:c([c]N(=O)=O)(Cl)[n];123.972:c([c])(Cl)n[c]Cl;130.9322:[c]1[c]c(Cl)nc1Cl;134.9966:c([c]N(=O)=O)(Cl)n[c];136.9534:c([c]Cl)([c]Cl)N=O;150.937:c([c]N=O)(Cl)n[c]Cl;151.9488:c([c]N=O)(Cl)n[c]Cl;152.9496:c([c]Cl)([c]Cl)N(=O)=O;152.9711:c([c]N=O)(Cl)n[c]Cl;166.9531:c([c]N(=O)=O)(Cl)n[c]Cl;168.9475:c([c]N(=O)=O)(Cl)n[c]Cl 213.910360312 CNP0307675 C4HCl3N2O2 102.9705:[C2HClN2O-H]+;105.9628:[C2ClNO2]+H+;107.0009:[C2HClN2O+2H]+H+;107.9602:[C3Cl2+H]+H+;109.9585:[C2HCl2N]+H+;116.9511:[C3ClNO2]+;120.9806:[C2HClN2O2]+H+;123.972:[C3HCl2N+2H]+H+;130.9322:[C4HCl2N-2H]+;134.9966:[C3HClN2O2+2H]+H+;136.9534:[C3Cl2NO]+H+;150.937:[C3HCl2N2O]+;151.9488:[C3HCl2N2O]+H+;152.9496:[C3Cl2NO2]+H+;152.9711:[C3HCl2N2O+H]+H+;166.9531:[C3HCl2N2O2]+;168.9475:[C3HCl2N2O2+H]+H+ UHFFFAOYSA YSHVYMPDKIBRIL 274.6086979055262 102.9705_293.8;105.9628_240.9;107.0009_111.7;107.9602_193.9;109.9585_34.1;116.9511_25.3;120.9806_364.3;123.972_58.8;130.9322_205.7;134.9966_70.5;136.9534_45.2;150.937_264.4;151.9488_94.0;152.9496_48.2;152.9711_24.7;166.9531_182.2;168.9475_146.9 17 75 2019 2019_CNP0307675 1.0
1.0 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 610.0;1323.0;1115.0;1058.0;696.0;1015.0;713.0;796.0;613.0;613.0;1423.0;1466.0;1115.0;713.0;643.0;448.0;305.0 2 84.9594:Cl[c]nc=[N];98.9596:Clc([n])nc=[N];99.9609:Cl[c]nc(=[N])[n];114.9729:Clc([n])nc(=[N])[n];128.9873:Clc1n[c]nc(=[N])n1;136.9587:Clc(nc(Cl)[n])[n];146.9443:Cl[c]nc(Cl)nc=[N];147.9483:Clc1nc(Cl)n[c]n1;148.9427:Clc1nc(Cl)n[c]n1;148.9627:Clc1nc(Cl)n[c]n1;150.9768:Clc1nc(Cl)n[c]n1;162.9586:Clc1nc(Cl)nc(=[N])n1;174.9757:[C]([C])N=cnc(Cl)n[c]Cl;176.9725:Clc1nc(Cl)nc(=N[C])n1;177.9772:Clc1nc(Cl)nc(=N[C])n1;180.0201:[C]([C])N=c(n[c]Cl)n[c]Cl;193.0031:[C]([C])N=c1nc(Cl)nc(Cl)n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9594:[C2ClN2-2H]+;98.9596:[C2ClN3-2H]+;99.9609:[C2HClN3-2H]+;114.9729:[C2HClN4-H]+;128.9873:[C3HClN4]+H+;136.9587:[C2HCl2N3]+;146.9443:[C3Cl2N3-H]+;147.9483:[C3HCl2N3-H]+;148.9427:[C3HCl2N3]+;148.9627:[C3HCl2N3]+;150.9768:[C3HCl2N3+H]+H+;162.9586:[C3HCl2N4]+;174.9757:[C5H4Cl2N3-H]+;176.9725:[C4H2Cl2N4]+H+;177.9772:[C4H2Cl2N4+H]+H+;180.0201:[C5H5Cl2N3+2H]+H+;193.0031:[C5H5Cl2N4+H]+H+ UHFFFAOYSA JDAPQMINSZDTBM 300.5151846219671 84.9594_193.4;98.9596_999.0;99.9609_161.1;114.9729_43.5;128.9873_14.5;136.9587_10.8;146.9443_130.5;147.9483_14.0;148.9427_66.1;148.9627_6.8;150.9768_12.1;162.9586_354.5;174.9757_15.3;176.9725_20.9;177.9772_9.7;180.0201_9.2;193.0031_10.5 17 125 2025 2025_CNP0229735 1.0
0.8455362332274748 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1584.0;2184.0;1729.0;2184.0;1784.0;1784.0;1572.0;1684.0;1224.0;1324.0;1729.0;808.0;1672.0;1684.0;1584.0;1224.0;1784.0;2384.0;1729.0;1629.0;1529.0;708.0;808.0;1224.0;2284.0;1224.0;1629.0;1529.0 2 96.9958:[c]([c][c][O-])oc=O;105.9626:[c]1[c]c([c]c(=O)o1)[O-];107.0018:[c]([c][c])[c][c]oc=O;118.9684:c1([c])[c]oc([c]c1[O-])=O;119.9757:c1([c])[c]oc([c]c1[O-])=O;120.9804:c1([c])[c]oc([c]c1[O-])=O;132.9823:[c]([c])c1[c]c([c]c(=O)o1)[O-];134.9965:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0122:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9911:[c]1[c][c]c(c(=O)o1)N(=O)=O;142.983:[c](c(c(=O)o[c])N(=O)=O)[O-];144.9813:[c]([c])c1c([c])c([c]c(=O)o1)[O-];148.9627:c1([c])[c]oc(c([c]1)N(=O)=O)=O;148.9787:c1([c])[c]oc(c([c]1)N(=O)=O)=O;151.025:[c]([c][c][c]c([c]N(=O)=O)[O-])[c];153.0069:c1([c])[c]oc(c([c]1)N(=O)=O)=O;153.9658:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];155.9822:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];161.0073:[c]1[c][c]c([c][c]1)c([c]N(=O)=O)[O-];162.9915:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;165.0053:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;166.9857:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;167.0227:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;171.0184:[c]([c])[c]oc(c([c][O-])N(=O)=O)=O;179.0203:[c]1[c][c]c(c([c]1)o)c([c]N(=O)=O)[O-];180.0201:[c]1[c][c]c(c([c]1)o)c([c]N(=O)=O)[O-];181.0016:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-];183.018:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O;193.0031:[c]([c])c1c([c])c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 96.9958:[C4O3]+H+;105.9626:[C5O3-2H]+;107.0018:[C6H4O2-H]+;118.9684:[C6HO3-2H]+;119.9757:[C6HO3-H]+;120.9804:[C6HO3]+;132.9823:[C7H2O3-H]+;134.9965:[C7H2O3]+H+;137.0122:[C7H2O3+2H]+H+;138.9911:[C5NO4]+H+;142.983:[C4NO5]+H+;144.9813:[C8H3O3-2H]+;148.9627:[C6HNO4-2H]+;148.9787:[C6HNO4-2H]+;151.025:[C7H4NO3]+H+;153.0069:[C6HNO4+H]+H+;153.9658:[C5NO5]+;155.9822:[C5NO5+H]+H+;161.0073:[C8H4NO3-H]+;162.9915:[C7H2NO4-H]+;165.0053:[C7H2NO4]+H+;166.9857:[C6HNO5]+;167.0227:[C7H2NO4+2H]+H+;171.0184:[C6H2NO5+2H]+H+;179.0203:[C8H4NO4]+H+;180.0201:[C8H4NO4+H]+H+;181.0016:[C7H2NO5]+H+;183.018:[C7H3NO5+H]+H+;193.0031:[C8H3NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 254.0964772329172 96.9958_6.4;105.9626_9.0;107.0018_13.9;118.9684_177.2;119.9757_11.0;120.9804_108.0;132.9823_9.2;134.9965_141.8;137.0122_10.6;138.9911_161.1;142.983_11.0;144.9813_14.3;148.9627_6.8;148.9787_7.4;151.025_7.9;153.0069_354.5;153.9658_10.3;155.9822_15.1;161.0073_7.1;162.9915_17.7;165.0053_19.3;166.9857_14.8;167.0227_14.5;171.0184_9.5;179.0203_7.6;180.0201_9.2;181.0016_33.8;183.018_41.9;193.0031_10.5 29 125 2025 2025_CNP0313937 0.9675501719541841
0.5167951860703333 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1225.0;1969.0;1225.0;1660.0;1760.0;1561.0;1560.0;448.0;1325.0;1325.0;1325.0;1968.0;1760.0;1326.0;1760.0;1224.0;1560.0;1660.0;1325.0;1225.0;1660.0;1869.0 2 96.9958:P([C])([O])([O])=O;99.9609:[c]([c])[C][P]([O])=O;100.9583:[c]([C][P]([O])=O)[n];102.9705:[c]([C][P]([O])=O)[n];107.0018:[c]([C]P([O])[O])[n];114.9729:c([c])([C][P]([O])=O)[n];119.9757:[c]([C]P([O])([O])=O)[n];130.9671:[c]([C][P]([O])=O)n[c][O];132.9823:c([c])([C]P([O])([O])=O)[n];134.9965:c([c])([C]P([O])([O])=O)[n];137.0122:[c]([C]P([O])[O])n[c][O];142.983:c([c])([C][P]([O])=O)n[c][O];144.9813:c([c])([C][P]([O])=O)n[c][O];148.9787:[c]([C]P([O])([O])=O)n[c][O];151.025:[c]([c][c][O])[C]P([O])([O])=O;161.0073:c([c])([C][P]([O])=O)nc([n])[O];162.9915:c([c])([C]P([O])([O])=O)n[c][O];165.0053:[c]([C]P([O])([O])=O)nc([n])[O];173.9923:[c]([c]c(n[c][O])[O])[C][P]([O])=O;179.0203:c([c])([C]P([O])([O])=O)nc([n])[O];180.0201:[c]([C]P([O])[O])nc(n[c][O])[O];193.0031:[c]([C]P([O])([O])=O)nc(n[c][O])[O] 206.009257954 CNP0104356 C5H7N2O5P 96.9958:[CH4O3P+H]+H+;99.9609:[C3H3O2P-2H]+;100.9583:[C2H2NO2P-2H]+;102.9705:[C2H2NO2P]+;107.0018:[C2H4NO2P+H]+H+;114.9729:[C3H3NO2P-H]+;119.9757:[C2H4NO3P-H]+;130.9671:[C3H3NO3P-H]+;132.9823:[C3H5NO3P-H]+;134.9965:[C3H5NO3P]+H+;137.0122:[C3H5NO3P+2H]+H+;142.983:[C4H4NO3P-2H]+;144.9813:[C4H4NO3P]+;148.9787:[C3H5NO4P-H]+;151.025:[C4H6O4P+H]+H+;161.0073:[C4H4N2O3P+H]+H+;162.9915:[C4H6NO4P]+;165.0053:[C3H5N2O4P]+H+;173.9923:[C5H5NO4P]+;179.0203:[C4H6N2O4P+H]+H+;180.0201:[C4H6N2O4P+2H]+H+;193.0031:[C4H6N2O5P]+ UHFFFAOYSA IBWBMIQZXYWJBU 155.30480075367004 96.9958_6.4;99.9609_161.1;100.9583_402.8;102.9705_79.0;107.0018_13.9;114.9729_43.5;119.9757_11.0;130.9671_24.2;132.9823_9.2;134.9965_141.8;137.0122_10.6;142.983_11.0;144.9813_14.3;148.9787_7.4;151.025_7.9;161.0073_7.1;162.9915_17.7;165.0053_19.3;173.9923_7.7;179.0203_7.6;180.0201_9.2;193.0031_10.5 22 125 2025 2025_CNP0104356 0.885810583302056
1.0 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 696.0;708.0;896.0;1291.0;696.0;348.0;360.0;708.0;348.0;348.0;908.0;808.0;448.0;708.0;708.0;348.0;1291.0;808.0;708.0;1291.0;820.0;720.0;348.0 2 55.0545:[C][C][C][C];67.0532:[C]([C][C][C])[C];69.0703:[C]([C][C][C])[C];83.0855:[C]([C][C][C][C])[C];95.0852:[C]([C][C][C][C])[C][C];97.0651:[C]([C][C])[C][C][C]=O;97.1:[C]([C][C][C][C])[C][C];101.0605:[C]([C])[C][C]C(=O)[O];101.0959:[C]([C][C][C][C][O])[C];111.0447:[C]([C])[C]C(=O)O[C][C];111.0805:[C]([C][C][C])[C][C][C]=O;112.0831:[C]([C][C][C])[C][C][C]=O;125.0593:[C]([C])[C][C]C(=O)O[C][C];125.0963:[C]([C][C][C][C])[C][C][C]=O;127.1128:[C]([C][C][C][C])[C][C][C]=O;129.0544:[C]([C])[C]C(=O)OC([C])=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];139.0758:[C]([C][C])[C][C]C(=O)O[C][C];143.0704:[C]([C])[C][C]C(=O)OC([C])=O;143.1061:[C]([C][C][C][C][O])[C][C][C]=O;157.0857:[C]([C][C])[C][C]C(=O)OC([C])=O;171.1015:[C]([C][C][C])[C][C]C(=O)OC([C])=O;189.1117:[C]([C][C][C][C][O])[C][C]C(=O)O[C]=O 202.120509056 CNP0220022 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0852:[C7H13-2H]+;97.0651:[C6H10O-H]+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;101.0959:[C6H13O]+;111.0447:[C6H9O2-2H]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA QNCYQSIQAGTLJX 515.6006488503872 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 23 48 617 617_CNP0220022 0.7399211376729767
0.9373879523114864 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 348.0;808.0;696.0;696.0;348.0;348.0;908.0;348.0;796.0;448.0;696.0;896.0;908.0;708.0;696.0;708.0;708.0;808.0;960.0 2 55.0545:[C]([C])=[C][C];97.0651:[C]([C])=C([C][O])[C][C];101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])=C([C][O])[C][C];111.0447:[C][C][C][C]C(=O)O[C];111.0805:[C]([C])=C([C][O])[C][C][C];112.0831:[C]([C])=C([C][O])[C]([C])[C];125.0593:[C]([C])=C([C][O])[C][C][C]=O;125.0963:[C]([C])=C([C][O])[C]([C][C])[C];127.1128:[C]([C])=C([C][O])[C]([C][C])[C];129.0544:[C]([C][O])[C][C]C(=O)O[C];129.0901:[C]([C])=C([C][O])[C][C][C][O];139.0758:[C]([C])=[C][C]([C])[C]C(=O)O[C];143.0704:C(=[C])([C][O])[C][C]C(=O)O[C];143.1061:[C]([C])=C([C][O])[C]([C][C][O])[C];157.0857:[C]([C])=C([C][O])[C][C]C(=O)O[C];170.0613:[C]([C][C]([C]C(=O)[O])C(=[C])[C][O])[O];171.1015:[C]([C])=C([C][O])[C]([C])[C]C(=O)O[C];189.1117:[C]([C][C]([C]C(=O)O[C])C(=[C])[C][O])[O] 202.120509056 CNP0350766 C10H18O4 55.0545:[C4H5+H]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H9O2-2H]+;111.0805:[C7H11O]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H10O3]+H+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 483.3178364363383 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0350766 0.4661995739800395
0.935138081611056 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 348.0;796.0;720.0;796.0;1091.0;348.0;796.0;720.0;908.0;896.0;360.0;708.0;448.0;696.0;1191.0;708.0;708.0;1291.0;1091.0;808.0 2 55.0545:[C]([C])([C])[C];69.0703:[C]([C])([C])[C][C];83.0855:[C][C][C][C]([C])[C];95.0501:[C]([C])([C])[C]([C])[C]=O;97.0651:[C]([C])([C])[C]([C])[C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])([C])[C][C]O[C];111.0805:[C][C][C]([C]([C])[C])[C]=O;112.0831:[C][C][C]([C]([C])[C])[C]=O;125.0963:[C][C][C]([C]([C])[C])[C]O[C];127.1128:[C][C][C]([C]([C])[C])[C]O[C];129.0544:[C]([C][C]C(=O)O[C])[C]=O;129.0901:[C]([C])([C])[C]([C])C(=O)O[C];139.0758:[C]([C][C]([C]([C])[C])[C]=O)[C]=O;143.0704:[C]([C][C]C(=O)O[C])[C]O[C];143.1061:[C][C][C]([C]([C])[C])C(=O)O[C];157.0857:[C]([C][C]([C]([C])[C])C(=O)[O])[C]=O;170.0613:[C]([C][C]([C])C(=O)O[C])C(=O)O[C];171.1015:[C]([C][C]([C]([C])[C])C(=O)O[C])[C]=O;189.1117:[C]([C][C]([C][C])C(=O)O[C])C(=O)O[C] 202.120509056 CNP0200197 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 482.1578016433668 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0200197 0.6723279971821047
0.935128023130336 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 348.0;1056.0;708.0;1156.0;1056.0;348.0;796.0;1068.0;348.0;896.0;896.0;808.0;696.0;448.0;708.0;708.0;1168.0;696.0;708.0;708.0;696.0 2 55.0545:[C][C][C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]1[C][C]O[C]1[C][C];97.0651:[C]1[C][C]O[C]1[C][C];101.0605:[C]([C])([C][C])C(=O)[O];101.0959:[C][C][C][C][C]([C])[O];111.0447:[C]([C])[C]([C]([C])[C]=O)[O];111.0805:[C]1[C][C]([C])O[C]1[C][C];112.0831:[C]1[C][C]([C][C][C])O[C]1;125.0593:[C]1[C][C]O[C]1[C]([C])[C]=O;129.0544:[C]1[C][C]O[C]1[C]C(=O)[O];129.0901:[C]1[C][C]([C][C]([C])[O])O[C]1;139.0758:[C]1[C][C]([C])O[C]1[C]([C])[C]=O;143.0704:[C]1[C][C]O[C]1[C]([C])C(=O)[O];143.1061:[C]1[C][C]([C][C][O])O[C]1[C][C];157.0857:[C]1[C][C]([C])O[C]1[C]([C])C(=O)[O];170.0613:[C]1[C][C]([C][C][O])O[C]1[C]C(=O)[O];171.1015:[C]1[C][C]([C][C])O[C]1[C]([C])C(=O)[O];189.1117:[C]1[C][C]([C][C][O])O[C]1[C]([C])C(=O)[O] 202.120509056 CNP0353648 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H10O]+H+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA IVOODSRSVJPWLY 482.152615484181 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0353648 0.5569901445610751
0.9341012415735346 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 348.0;708.0;708.0;348.0;908.0;348.0;348.0;896.0;808.0;696.0;448.0;448.0;896.0;708.0;696.0;708.0;708.0;708.0;808.0;348.0 2 55.0545:[C][C][C][C];79.0213:[C]([C]=[C])[C][C]=O;95.0501:[C]([C]=[C][C]([C])[O])[C];97.0651:[C]([C]=[C][C]([C])[O])[C];101.0605:[C]([C]=[C])[C]C(=O)[O];101.0959:[C][C]=[C][C]([C][C])[O];111.0447:[C]([C]=[C][C])[C]C(=O)[O];111.0805:[C]([C]=[C][C]([C][C])[O])[C];112.0831:[C](=[C])[C]([C][C][C][C])[O];125.0593:[C]([C]=[C][C][C])[C]C(=O)[O];125.0963:[C][C]=[C][C]([C][C][C][C])[O];127.1128:[C][C]=[C][C]([C][C][C][C])[O];129.0544:[C]([C]=[C][C][O])[C]C(=O)[O];129.0901:[C](=[C])[C]([C][C][C]([C])[O])[O];139.0758:[C]([C]=[C][C][C][C])[C]C(=O)[O];143.0704:[C]([C]=[C][C]([C])[O])[C]C(=O)[O];143.1061:[C][C]=[C][C]([C][C][C]([C])[O])[O];157.0857:[C]([C]=[C][C]([C][C])[O])[C]C(=O)[O];171.1015:[C]([C]=[C][C]([C][C][C])[O])[C]C(=O)[O];189.1117:[C]([C]=[C][C]([C][C][C][O])[O])[C]C(=O)[O] 202.120509056 CNP0071825 C10H18O4 55.0545:[C4H6]+H+;79.0213:[C5H5O-2H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H6O2]+H+;111.0805:[C7H10O]+H+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA GWMRDCNMZJBGOG 481.6232062472667 55.0545_190.7;79.0213_36.3;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0071825 0.4193201135809539
0.8896800749228378 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 348.0;796.0;720.0;796.0;348.0;796.0;720.0;908.0;908.0;360.0;708.0;448.0;348.0;1191.0;708.0;708.0;1291.0;1091.0 2 55.0545:[C]([C])([C])[C];69.0703:[C]([C])[C]([C])[C];83.0855:[C]([C][C])[C]([C])[C];95.0501:[C]([C])[C]([C])[C][C]=O;97.0651:[C]([C])[C]([C])[C][C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])([C])[C][C]O[C];111.0805:[C]([C][C])[C]([C])[C][C]=O;112.0831:[C]([C][C])[C]([C])[C][C]=O;125.0963:[C]([C][C])[C]([C])[C][C]O[C];127.1128:[C]([C][C])[C]([C])[C][C]O[C];129.0901:[C]([C])[C]([C])[C]C(=O)O[C];139.0758:[C]([C][C][C]=O)[C]([C])[C][C]=O;143.1061:[C]([C][C])[C]([C])[C]C(=O)O[C];157.0857:[C]([C][C][C]=O)[C]([C])[C]C(=O)[O];170.0613:[C]([C][C]C(=O)[O])[C][C]C(=O)O[C];171.1015:[C]([C][C][C]=O)[C]([C])[C]C(=O)O[C];189.1117:[C]([C][C]C(=O)O[C])[C][C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HJRDWNWLAOQATD 458.7196238994763 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0190063 0.9600239535839041
0.888032650074554 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 348.0;796.0;720.0;796.0;348.0;796.0;720.0;908.0;920.0;360.0;708.0;460.0;348.0;1191.0;708.0;708.0;1291.0;1091.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C]([C][C])[C][C][C]=O;97.0651:[C]([C][C])[C][C][C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])[C][C][C]O[C];111.0805:[C]([C][C][C])[C][C][C]=O;112.0831:[C]([C][C][C])[C][C][C]=O;125.0963:[C]([C][C][C])[C][C][C]O[C];127.1128:[C]([C][C][C])[C][C][C]O[C];129.0901:[C]([C][C])[C][C]C(=O)O[C];139.0758:[C]([C][C][C][C]=O)[C][C][C]=O;143.1061:[C]([C][C][C])[C][C]C(=O)O[C];157.0857:[C]([C][C][C][C]=O)[C][C]C(=O)[O];170.0613:[C]([C][C][C]C(=O)[O])[C][C]C(=O)[O];171.1015:[C]([C][C][C][C]=O)[C][C]C(=O)O[C];189.1117:[C]([C][C][C]C(=O)[O])[C][C]C(=O)O[C] 202.120509056 CNP0371182 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA LNLCRJXCNQABMV 457.8702105787689 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0371182 1.0
0.8848041576803443 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 348.0;1056.0;896.0;1156.0;1056.0;348.0;796.0;1068.0;808.0;896.0;796.0;808.0;696.0;448.0;696.0;708.0;1168.0;708.0;708.0;708.0;696.0 2 55.0545:[C]([C])[C][C];67.0532:[C][C][C][C][C];69.0703:[C][C][C][C][C];83.0855:[C]([C])[C][C][C][C];95.0501:[C]1[C][C]([C][C])O[C]1;97.0651:[C]1[C][C]([C][C])O[C]1;101.0605:[C]1[C][C]O[C]1[C][O];101.0959:[C]([C])[C]([C][C][C])[O];111.0447:[C][C][C]([C]([C])[C]=O)[O];111.0805:[C]([C])[C][C]1[C][C][C]O1;112.0831:[C]([C])[C][C]1[C][C][C]O1;125.0593:[C]1[C][C]([C]([C])[C]=O)O[C]1;129.0544:[C]1[C][C]([C]C(=O)[O])O[C]1;129.0901:[C]([C])[C]([C]1[C][C][C]O1)[O];139.0758:[C]1[C][C]([C][C])O[C]1[C]([C])[O];143.0704:[C]1[C][C]([C]([C])C(=O)[O])O[C]1;143.1061:[C]1[C][C]([C][C])O[C]1[C]([C])[O];157.0857:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C];170.0613:[C]1[C][C]([C]C(=O)[O])O[C]1[C]([C])[O];171.1015:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C][C];189.1117:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C]([C])[O] 202.120509056 CNP0326888 C10H18O4 55.0545:[C4H6]+H+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H8O2]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H11O3+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WWQVFBOISMXNEW 456.2055978055058 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0326888 0.5042621829012537
0.878453299462715 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 808.0;1056.0;708.0;1156.0;1056.0;348.0;1056.0;1068.0;348.0;896.0;1168.0;796.0;1068.0;448.0;708.0;708.0;1156.0;1068.0;1068.0;708.0;696.0 2 55.0545:[C][C][C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C]([C])[C][C]([C])[C]=O;101.0605:[C]([C])([C]([C])[O])[C]=O;101.0959:[C][C][C][C][C]([C])[O];111.0447:[C]([C])[C][C]([C])O[C]=O;111.0805:[C]([C][C][C][C][C])[C][O];112.0831:[C]([C][C][C][C][C])[C][O];125.0593:[C]1[C][C]OC([C]([C])[C]1)=O;129.0544:[C]1[C][C]OC([C][C]1[O])=O;129.0901:[C]([C][C][C][C]([C])[O])[C][O];139.0758:[C]1[C][C]([C])OC([C]([C])[C]1)=O;143.0704:[C]1[C][C]OC([C]([C])[C]1[O])=O;143.1061:[C]([C][C][C][C][O])[C]([C][C])[O];157.0857:[C]1[C][C]([C])OC([C]([C])[C]1[O])=O;170.0613:[C]1[C][C]([C][C][O])OC([C][C]1[O])=O;171.1015:[C][C][C]([C][C]([C])[O])OC([C][C])=O;189.1117:[C]1[C][C]([C][C][O])OC([C]([C])[C]1[O])=O 202.120509056 CNP0148281 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;129.0544:[C6H8O3]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 452.93109118773936 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0148281 0.5572980458514905
0.8757416804449919 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 1191.0;696.0;708.0;908.0;708.0;348.0;712.0;708.0;348.0;896.0;348.0;696.0;1191.0;348.0;708.0;696.0;696.0;708.0;696.0;896.0;348.0 2 55.0545:[C]([C][C])[C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C]([C])[C][C]([C]=[C])[O];97.0651:[C]([C])[C][C]([C]=[C])[O];101.0605:[C](=[C][C]([C])[O])[C][O];101.0959:[C]([C][C][C])[C][C][O];111.0447:[C]([C])[C][C]=[C]C(=O)[O];111.0805:[C][C][C][C][C]([C]=[C])[O];112.0831:[C][C][C][C][C]([C]=[C])[O];125.0593:[C]([C])[C][C][C]=[C]C(=O)[O];125.0963:[C]([C][C][C][C]([C]=[C])[O])[C];127.1128:[C]([C][C][C][C]([C]=[C])[O])[C];129.0544:[C]([C])[C]([C]=[C]C(=O)[O])[O];129.0901:[C]([C])[C][C]([C]=[C][C][O])[O];139.0758:[C][C][C][C][C][C]=[C]C(=O)[O];143.0704:[C]([C])[C][C]([C]=[C]C(=O)[O])[O];143.1061:[C]([C][C][C][C]([C])[O])[C][C][O];157.0857:[C][C][C][C][C]([C]=[C]C(=O)[O])[O];171.1015:[C]([C][C][C][C]([C]=[C]C(=O)[O])[O])[C] 202.120509056 CNP0251669 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H13O]+;111.0447:[C6H7O2]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H11O2+H]+H+;139.0758:[C8H11O2]+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H14O3]+H+ UHFFFAOYSA OAKQXDBQNMCTKD 451.5329786627663 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8 21 48 617 617_CNP0251669 0.41472906721978775
0.8521803562279676 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 960.0;796.0;1244.0;1056.0;1056.0;808.0;696.0;1420.0;796.0;896.0;1256.0;348.0;1056.0;448.0;1044.0;1060.0;1044.0;1044.0;1244.0;1056.0;1256.0;696.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];69.0703:[C]([C])([C])[C][C];83.0855:[C]([C])([C])[C][C][C];95.0501:[C]([C])([C])[C]([C])[C][O];97.0651:[C]([C])([C])[C]([C])[C][O];101.0605:[C]([C])[C]([C][O])[C][O];101.0959:[C]([C])([C])[C][C]([C])[O];111.0805:[C]([C])([C])[C][C]([C]=[C])[O];112.0831:[C]([C])([C])[C][C]([C]=[C])[O];125.0593:[C]([C])[C][C]([C]=[C][C][O])[O];125.0963:[C]([C])([C])[C][C]([C]=[C][C])[O];127.1128:[C]([C])([C])[C][C]([C]=[C][C])[O];129.0544:[C]1=[C][C]([C][C]([C]1[O])[O])[O];129.0901:[C]([C])([C])[C]([C]([C])[O])[C][O];139.0758:[C]([C])([C])[C][C]([C]([C]=[C])[O])[O];143.0704:C1(=[C][C]([C][C]([C]1[O])[O])[O])[C];143.1061:[C]([C])([C])[C][C]([C]=[C][C][O])[O];157.0857:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];170.0613:C1(=[C][C]([C]([C])[C]([C]1[O])[O])[O])[C][O];171.1015:[C]([C])([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];189.1117:[C]([C])[C]1[C]([C]=C([C][O])[C]([C]1[O])[O])[O] 202.120509056 CNP0147258 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H6]+H+;69.0703:[C5H8]+H+;83.0855:[C6H9+H]+H+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H11O2-2H]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H14O2]+H+;157.0857:[C8H11O3+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 439.3847446086942 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 22 48 617 617_CNP0147258 0.3935505777687181
0.8224874994775819 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;708.0;708.0;348.0;808.0;348.0;808.0;908.0;448.0;448.0;808.0;708.0;1168.0;1068.0;708.0;1168.0;1068.0;348.0 2 55.0545:[C][C][C][C];97.0651:[C]([C][C][C])[C]([C])[O];101.0605:[C]1[C][C]([C])OC1=O;101.0959:[C]([C][C][C])[C]([C])[O];111.0447:[C]1[C][C]([C][C])OC1=O;111.0805:[C]([C][C][C])[C]([C][C])[O];112.0831:[C]([C][C][C])[C]([C][C])[O];125.0593:[C]1[C][C]([C][C][C])OC1=O;125.0963:[C]([C][C][C])[C]([C][C][C])[O];127.1128:[C]([C][C][C])[C]([C][C][C])[O];129.0544:[C]1[C][C]([C][C][O])OC1=O;129.0901:[C]([C][C]([C])[O])[C]([C][C])[O];139.0758:[C]([C])[C][C][C]1[C][C]C(=O)O1;143.0704:[C]1[C][C]([C][C]([C])[O])OC1=O;143.1061:[C]([C][C]([C])[O])[C]([C][C][C])[O];157.0857:[C]([C])[C]([C][C]1[C][C]C(=O)O1)[O];171.1015:[C]([C][C])[C]([C][C]1[C][C]C(=O)O1)[O];189.1117:[C]([C][C][O])[C]([C][C]1[C][C]C(=O)O1)[O] 202.120509056 CNP0347417 C10H18O4 55.0545:[C4H7]+;97.0651:[C6H11O-2H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0447:[C6H7O2]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA STXXJRAORSDCEP 424.07508840197374 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0347417 0.5607126087855087
0.8141887884978869 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1056.0;708.0;1256.0;1056.0;348.0;808.0;348.0;1268.0;808.0;1068.0;448.0;448.0;1156.0;1168.0;1068.0;708.0;1168.0;1068.0;1044.0 2 55.0545:[C]([C][C])[C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];95.0501:[C]([C][C][C]=O)[C][C];97.0651:[C]([C][C][C]=O)[C][C];101.0605:[C]1[C][C]C(=O)O[C]1;101.0959:[C]([C][C])[C][C][C][O];111.0805:[C]([C])[C][C]([C][C][C])[O];112.0831:[C]([C])[C][C]([C][C][C])[O];125.0593:[C]1[C][C]C(=O)O[C]1[C][C];125.0963:[C]([C])[C][C][C]([C][C][C])[O];127.1128:[C]([C])[C][C][C]([C][C][C])[O];129.0544:[C]([C][C]([C])OC([C])=O)[O];129.0901:[C]([C])([C][C]([C][C][C])[O])[O];139.0758:[C]1[C][C]C(=O)O[C]1[C][C][C];143.0704:[C]1[C][C]C(=O)O[C]1[C][C][O];143.1061:[C]([C])[C][C][C]([C][C]([C])[O])[O];157.0857:[C]1[C][C]C(=O)O[C]1[C][C]([C])[O];171.1015:[C]1[C][C]C(=O)O[C]1[C][C]([C][C])[O];189.1117:[C]1[C][C]C(=O)O[C]1[C][C]([C][C][O])[O] 202.120509056 CNP0071827 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA MRFXFWDDKXBNOQ 419.7962676362212 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0071827 0.5547256943861926
0.8119212028998163 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 808.0;796.0;1056.0;808.0;808.0;708.0;796.0;1268.0;796.0;1068.0;1256.0;448.0;1168.0;1056.0;348.0;1068.0;1068.0;1168.0;1068.0;808.0 2 55.0545:[C]([C])[C][C];83.0855:[C]([C])[C][C][C][C];93.0701:[C]([C])[C][C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.0651:[C]([C])[C][C][C]([C])[O];97.1:[C]([C])[C][C][C][C][C];101.0605:[C]([C])[C][C]([C][O])[O];101.0959:[C]([C])[C][C][C][C][O];111.0805:[C]([C])[C][C][C][C][C][O];112.0831:[C]([C])[C][C][C][C][C][O];125.0963:[C]([C])[C][C][C][C][C][C][O];127.1128:[C]([C])[C][C][C][C][C][C][O];129.0544:[C]([C])[C]1[C]([C]C(=O)O1)[O];129.0901:[C]([C])[C][C][C][C]([C][O])[O];139.0758:[C]([C])[C][C][C][C][C]O[C]=O;143.0704:[C]([C])[C][C]1[C]([C]C(=O)O1)[O];143.1061:[C]([C])[C][C][C][C]([C][C][O])[O];157.0857:[C]([C])[C][C][C][C]([C]O[C]=O)[O];171.1015:[C]([C])[C][C][C][C]([C]OC([C])=O)[O];189.1117:[C]([C])[C][C][C]([C]1[C]([C]C(=O)O1)[O])[O] 202.120509056 CNP0232136 C10H18O4 55.0545:[C4H8-H]+;83.0855:[C6H10]+H+;93.0701:[C7H11-2H]+;95.0852:[C7H11]+;97.0651:[C6H11O-2H]+;97.1:[C7H11+H]+H+;101.0605:[C5H9O2]+;101.0959:[C6H13O]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H11O2]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H16O2-H]+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA RNEPLBQKCJIWGX 418.6270990305321 55.0545_190.7;83.0855_999.0;93.0701_109.0;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0232136 0.5241161421232162
0.8087659449756311 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 348.0;696.0;896.0;896.0;696.0;348.0;696.0;908.0;896.0;808.0;708.0;448.0;696.0;348.0;1191.0;796.0;708.0;708.0;708.0;808.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];69.0703:[C]([C])[C]([C])[C];83.0855:[C]([C])[C][C]([C])[C];95.0501:[C]([C])[C]([C])[C][C]=O;95.0852:[C]([C][C])[C][C]([C])[C];97.0651:[C]([C])[C]([C])[C][C]=O;97.1:[C]([C][C])[C][C]([C])[C];101.0605:[C]([C])([C])[C]C(=O)[O];101.0959:[C]([C])[C]([C])[C][C][O];109.1011:[C]([C][C][C])[C][C]([C])[C];111.0805:[C]([C])[C][C]([C])[C][C]=O;112.0831:[C]([C])[C][C]([C])[C][C]=O;125.0963:[C]([C][C])[C][C]([C])[C][C]=O;127.1128:[C]([C][C])[C][C]([C])[C][C]=O;129.0901:[C]([C])[C][C]([C])[C]C(=O)[O];139.0758:[C]([C][C][C])[C][C][C]C(=O)[O];143.1061:[C]([C][C])[C][C]([C])[C]C(=O)[O];171.1015:[C]([C][C][C][C]=O)[C][C][C]C(=O)[O];189.1117:[C]([C][C][C]C(=O)[O])[C][C][C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0651:[C6H9O]+;97.1:[C7H13]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;109.1011:[C8H14-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.1061:[C8H15O2]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA PLOUQIGEQKCKHG 417.000245997532 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;109.1011_74.5;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0139369 0.6772562115865762
0.8065640448476984 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 808.0;1056.0;708.0;1256.0;1056.0;348.0;1056.0;348.0;896.0;1268.0;808.0;908.0;448.0;448.0;808.0;1168.0;1068.0;708.0;696.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C][C][C]([C][C][C])[O];101.0605:[C]1([C])[C]([C])OC1=O;101.0959:[C][C][C]([C][C][C])[O];111.0805:[C]([C][C]([C][C][C])[O])[C];112.0831:[C]([C][C]([C][C][C])[O])[C];125.0593:[C]([C][C])[C]1[C]([C])C(=O)O1;129.0544:[C]([C][C][O])[C]1[C]C(=O)O1;129.0901:[C]([C][C]([C][C]([C])[O])[O])[C];139.0758:[C]([C][C][C])[C]1[C]([C])C(=O)O1;143.0704:[C]([C][C][O])[C]1[C]([C])C(=O)O1;143.1061:[C]([C][C]([C][C][O])[O])[C][C][C];157.0857:[C]([C][C]([C])[O])[C]1[C]([C])C(=O)O1;170.0613:[C]([C][C]([C][C][O])[O])[C]1[C]C(=O)O1;171.1015:[C]([C][C]([C][C])[O])[C]1[C]([C])C(=O)O1;189.1117:[C]([C][C]([C][C][O])[O])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;95.0501:[C6H9O-2H]+;97.0651:[C6H11O-2H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H8O2]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JJZVXCYJOAIQSX 415.8649448628661 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0121525 0.5731444195868622
0.8026305692885228 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 796.0;1056.0;1056.0;1156.0;1056.0;796.0;1056.0;1068.0;796.0;896.0;1168.0;796.0;1056.0;448.0;696.0;708.0;1156.0;1068.0;1056.0;1056.0;796.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C]([C][C])[C]([C][C])[O];101.0605:[C]([C])OC([C][C])=O;101.0959:[C][C][C]([C][C][C])[O];111.0447:[C]([C])([C][C][C])O[C]=O;111.0805:[C]([C][C][C][C][C])[C][O];112.0831:[C]([C][C][C])[C]([C][C])[O];125.0593:[C]([C])([C][C])OC([C][C])=O;129.0544:[C]([C])([C][C]([C])[O])O[C]=O;129.0901:[C]([C][C]([C])[O])[C]([C][C])[O];139.0758:[C]([C])([C])OC([C]([C])[C][C])=O;143.0704:[C]([C])OC([C]([C])[C]([C])[O])=O;143.1061:[C]([C][C]([C][C])[O])[C]([C][C])[O];157.0857:[C]([C])([C])OC([C]([C])[C]([C])[O])=O;170.0613:[C]1[C][C]([C][C]OC([C][C]1[O])=O)[O];171.1015:[C]([C])[C]([C]([C])C(=O)O[C]([C])[C])[O];189.1117:[C]1[C][C]([C][C]OC([C]([C])[C]1[O])=O)[O] 202.120509056 CNP0435046 C10H18O4 55.0545:[C4H6]+H+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;129.0544:[C6H10O3-H]+;129.0901:[C7H14O2-H]+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H15O2]+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 413.836842312318 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0435046 0.5690835902431686
0.7784916940570716 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 696.0;1044.0;1056.0;808.0;696.0;796.0;896.0;1156.0;796.0;1056.0;448.0;1044.0;1592.0;1244.0;1056.0;1156.0;1068.0;1056.0;1256.0;1056.0 2 55.0545:[C]([C])[C][C];95.0501:[C]1([C])[C][C][C]O[C]1;97.0651:[C]1([C])[C][C][C]O[C]1;101.0605:[C]([C])(C([C])([C])[O])[O];101.0959:[C]([C])[C]([C][C][O])[C];111.0447:[C]1([C])[C][C]([O])O[C][C]1;111.0805:[C]1([C])[C]([C])[C][C]O[C]1;112.0831:[C]1([C])[C]([C])[C][C]O[C]1;125.0593:[C]1[C][C]C([C])([C]1[C][O])[O];125.0963:[C]([C])[C]1[C][C]C([C])([C]1)[O];127.1128:[C]([C])[C]1[C][C]C([C])([C]1)[O];129.0544:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0901:[C]1([C])[C]([C])[C][C]O[C]1[O];139.0758:[C]1([C])[C][C]([C]O[C]1)[C]([C])[O];143.0704:[C]1[C][C](C([C])([C]1[C][O])[O])[O];143.1061:[C]([C])[C]1[C][C](C([C])([C]1)[O])[O];157.0857:[C]1([C])[C][C]([C]O[C]1[O])[C]([C])[O];170.0613:[C]12[C][C]([C]([C]2[C]O[C]([C]1)[O])[O])[O];171.1015:[C]1([C])[C]([C])[C]([C]O[C]1[O])[C]([C])[O];189.1117:[C]12[C][C](C([C])([C]2[C]O[C]([C]1)[O])[O])[O] 202.120509056 CNP0210946 C10H18O4 55.0545:[C4H7]+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H9O2]+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H9O2-2H]+;111.0805:[C7H10O]+H+;112.0831:[C7H10O+H]+H+;125.0593:[C7H9O2]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H12O2]+H+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HQVHKNQKXHNPKP 401.3908225804632 55.0545_190.7;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0210946 0.4173611532190327
0.7545115679200678 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 696.0;808.0;1056.0;1068.0;1168.0;796.0;1268.0;696.0;796.0;796.0;1156.0;448.0;696.0;1256.0;1056.0;1156.0;1056.0;1056.0;1168.0;1068.0;796.0 2 55.0545:[C][C][C][C];67.0532:[C]([C][C][C])[C];69.0703:[C]([C][C][C])[C];79.0213:[C]([C][C][C]=O)[C];97.0651:[C]([C])[C][C]([C][C])[O];101.0605:[C]([C])C(=O)O[C][C];101.0959:[C]([C])[C][C]([C][C])[O];111.0447:[C]([C][C]([C])O[C]=O)[C];111.0805:[C]([C][C])[C][C]([C][C])[O];112.0831:[C]([C][C])[C][C]([C][C])[O];125.0593:[C]([C][C]([C])OC([C])=O)[C];125.0963:[C]([C])[C][C]([C][C][C][C])[O];127.1128:[C]([C])[C][C]([C][C][C][C])[O];129.0544:[C]([C][C]([C])O[C]=O)[C][O];129.0901:[C]([C])C(=O)O[C]([C])[C][C];139.0758:[C]([C])C(=O)O[C]([C])[C][C][C];143.0704:[C]([C][C]([C])OC([C])=O)[C][O];143.1061:[C][C][C]C(=O)O[C]([C])[C][C];157.0857:[C]([C])C(=O)O[C]([C])[C][C][C][O];171.1015:[C][C][C]C(=O)O[C]([C])[C][C][C][O];189.1117:[C]1[C][C]C(=O)O[C][C][C][C]([C]1[O])[O] 202.120509056 CNP0341522 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H7]+;69.0703:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H7O2]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WXDGXGHKXMKNCM 389.0266539847099 55.0545_190.7;67.0532_44.5;69.0703_127.1;79.0213_36.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0341522 0.552907056073491
0.7415239544552394 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 808.0;696.0;1156.0;808.0;808.0;1144.0;1428.0;796.0;348.0;808.0;448.0;1156.0;1628.0;1156.0;1168.0;1268.0;1156.0;808.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];97.0651:[C]1[C][C][C]O[C]1[C];101.0605:[C]1[C][C][C]([O])O[C]1;101.0959:[C]([C][C][C][O])[C][C];111.0447:[C]([C])[C]1[C]([C][C]O1)[O];111.0805:[C]1[C][C][C]([C])O[C]1[C];112.0831:[C]1[C][C][C]([C])O[C]1[C];125.0593:[C][C][C][C]1[C]([C][C]O1)[O];129.0544:[C]1([C][O])[C]O[C]([C])[C]1[O];129.0901:[C]1[C][C][C](O[C])O[C]1[C];139.0758:[C]1[C][C]C([C])(O[C])O[C]1[C];143.0704:[C]([C])[C]1[C]([C]([C][O])[C]O1)[O];143.1061:[C]1[C][C][C](O[C][C])O[C]1[C];157.0857:[C]1[C][C]C([C][O])(O[C])O[C]1[C];171.1015:[C]1[C][C]C2([C]([C][C]O2)[O])O[C]1[C];189.1117:[C]1[C][C]C2([C]([C]([C][O])[C]O2)[O])O[C]1 202.120509056 CNP0284789 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H10]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H9O+H]+H+;112.0831:[C7H9O+2H]+H+;125.0593:[C7H10O2-H]+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H12O2-H]+;143.0704:[C7H12O3-H]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HHDGDTYWRGJPKE 382.3302320552264 55.0545_190.7;69.0703_127.1;83.0855_999.0;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0284789 0.3973898782400875
0.7380323546855599 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 348.0;796.0;1303.0;708.0;1203.0;360.0;896.0;1091.0;1291.0;448.0;348.0;1191.0;820.0;1291.0;1191.0;720.0 2 55.0545:[C]([C][C])[C];97.0651:[C]([C])O[C][C][C][C];101.0605:[C]([C])OC([C][C])=O;101.0959:[C]([C])O[C][C][C][C];111.0447:[C]([C][C][C]=O)[C][C]=O;111.0805:[C]([C])O[C][C][C][C][C];112.0831:[C]([C])O[C][C][C][C][C];129.0544:[C]([C][C]C(=O)[O])[C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;139.0758:[C]([C])OC([C][C][C][C][C])=O;143.0704:[C]([C][C]C(=O)O[C])[C][C]=O;143.1061:[C]([C])OC([C][C][C][C][C])=O;157.0857:[C]([C])OC([C][C][C][C][C]=O)=O;170.0613:[C]([C][C]C(=O)O[C])[C]C(=O)O[C];171.1015:[C]([C])OC([C][C][C][C][C]O[C])=O;189.1117:[C]([C])OC([C][C][C][C]C(=O)O[C])=O 202.120509056 CNP0031190 C10H18O4 55.0545:[C4H8-H]+;97.0651:[C6H11O-2H]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H13O-2H]+;112.0831:[C7H13O-H]+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H10O3]+H+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VIZORQUEIQEFRT 380.5299609484538 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 16 48 617 617_CNP0031190 0.5906274280692253
0.7223934975639973 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 696.0;1144.0;696.0;1056.0;1256.0;1044.0;1144.0;696.0;1056.0;348.0;1044.0;448.0;1044.0;896.0;1056.0;1156.0;908.0;796.0 2 55.0545:[C](=[C])[C][C];67.0532:C(=[C])([C])[C][C];69.0703:C(=[C])([C])[C][C];95.0501:C(=[C])([C])[C][C][C][O];97.0651:[C](=[C])[C]([C])[C][C][O];101.0605:[C][C][C]([C]([C])[O])[O];111.0447:[C]1[C][C](C([C])([C]1)[O])[O];111.0805:C(=[C])([C])[C]([C])[C][C][O];112.0831:C(=[C])([C])[C]([C])[C][C][O];125.0593:[C]1[C][C](C([C])([C]1[C])[O])[O];129.0544:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0901:C(=[C])([C][O])[C]([C])[C][C][O];139.0758:[C](=[C])[C]1[C][C](C([C])([C]1)[O])[O];143.0704:C(=[C])([C][O])[C][C]([C][O])[C][O];143.1061:[C](=[C])[C]([C])[C]([C][O])[C]([C])[O];157.0857:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O];171.1015:[C](=[C])[C]1[C][C](C([C])([C]1[C][O])[O])[O];189.1117:C(=[C])([C][O])[C]1[C][C]([C]([C]1[C][O])[O])[O] 202.120509056 CNP0226683 C10H18O4 55.0545:[C4H5+H]+H+;67.0532:[C5H6]+H+;69.0703:[C5H6+2H]+H+;95.0501:[C6H7O]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0805:[C7H10O]+H+;112.0831:[C7H10O+H]+H+;125.0593:[C7H11O2-2H]+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H12O3]+H+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 372.4665560692976 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0226683 0.37983325797304296
0.7165390889246066 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 348.0;696.0;896.0;696.0;348.0;696.0;908.0;360.0;708.0;460.0;796.0;348.0;1191.0;708.0;708.0;708.0;808.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C][C][C][C][C][C]=O;97.0651:[C][C][C][C][C][C]=O;97.1:[C]([C][C][C][C])[C][C];101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])[C][C][C]O[C];111.0805:[C]([C][C][C][C][C]=O)[C];112.0831:[C]([C][C][C][C][C]=O)[C];125.0963:[C]([C][C][C][C][C]=O)[C][C];127.1128:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C][C][C][C][C]C(=O)O[C];143.1061:[C]([C][C][C][C]C(=O)O[C])[C];171.1015:[C]([C][C][C][C][C]=O)[C][C]C(=O)[O];189.1117:[C]([C][C][C][C]C(=O)[O])[C][C]C(=O)[O] 202.120509056 CNP0202412 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;97.1:[C7H14-H]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H12O]+H+;127.1128:[C8H13O+H]+H+;129.0901:[C7H13O2]+;143.1061:[C8H15O2]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VVWPSAPZUZXYCM 369.4480191761925 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;143.1061_136.2;171.1015_51.8;189.1117_118.1 17 48 617 617_CNP0202412 0.9648522358887128
0.6970514172632839 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 796.0;696.0;896.0;796.0;808.0;348.0;808.0;808.0;896.0;448.0;696.0;696.0;796.0;896.0;896.0;708.0;808.0;808.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.1:[C]([C])[C][C][C][C][C];101.0605:[C]([C])[C][C]C(=O)[O];109.1011:[C]([C])[C][C][C][C][C][C];111.0447:[C]([C])[C][C]([C])C(=O)[O];125.0593:[C]([C])[C][C][C]([C])C(=O)[O];125.0963:[C]([C])[C][C][C][C][C][C]=O;127.1128:[C]([C])[C][C][C][C][C][C]=O;129.0544:[C]([C])[C]([C][C]=O)C(=O)[O];129.0901:[C]([C])[C][C][C][C]C(=O)[O];139.0758:[C]([C])[C][C][C][C]([C])C(=O)[O];143.0704:[C]([C])[C][C]([C][C]=O)C(=O)[O];143.1061:[C]([C])[C][C][C][C][C]C(=O)[O];157.0857:[C]([C])[C][C][C]([C][C]=O)C(=O)[O];171.1015:[C]([C])[C][C][C][C]([C][C]=O)C(=O)[O];189.1117:[C]([C])[C][C][C][C]([C]C(=O)[O])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;95.0852:[C7H13-2H]+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0447:[C6H9O2-2H]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H15O2]+;157.0857:[C8H11O3+H]+H+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA ZJVMHPVIAUKERS 359.40016302303115 55.0545_190.7;69.0703_127.1;95.0852_70.8;97.1_39.1;101.0605_75.4;109.1011_74.5;111.0447_40.9;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0253867 0.5743432029053489
0.6783712330641142 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 796.0;1044.0;896.0;1244.0;796.0;1044.0;796.0;696.0;796.0;348.0;448.0;348.0;1044.0;696.0;896.0;1044.0 2 55.0545:[C]([C])([C])[C];67.0532:[C][C][C][C][C];69.0703:[C][C][C]([C])[C];83.0855:[C]1[C][C][C][C][C]1;97.1:[C]1[C][C]([C])[C][C][C]1;101.0605:[C]([C])([C])[C]([C][O])[O];125.0963:[C]1[C][C]([C])[C][C][C]1[C][O];127.1128:[C]1[C][C]([C])[C][C][C]1[C][O];129.0544:[C]([C])[C]([C])[C](C(=O)[O])[O];129.0901:[C]([C])[C]([C][C])[C]([C][O])[O];139.0758:[C]1[C][C][C][C][C]1[C]([C][O])[O];143.0704:[C]([C])[C]([C][C])[C](C(=O)[O])[O];143.1061:[C]1[C][C][C][C][C]1[C]([C][O])[O];157.0857:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O];171.1015:[C]1[C][C]([C])[C][C][C]1[C](C(=O)[O])[O];189.1117:[C]1[C][C][C][C][C]1C([C][O])(C(=O)[O])[O] 202.120509056 CNP0118615 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H9-2H]+;69.0703:[C5H10-H]+;83.0855:[C6H10]+H+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H10O3]+H+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H11O3+H]+H+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA GNVDNGIFOJAXNN 349.7686479292945 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;97.1_39.1;101.0605_75.4;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 16 48 617 617_CNP0118615 0.5323315965241159
0.6363860654745568 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 796.0;960.0;896.0;696.0;796.0;348.0;908.0;696.0;896.0;708.0;808.0;796.0;448.0;448.0;808.0;708.0;1072.0;972.0;696.0 2 55.0545:C([C])([C])=[C];67.0532:[C][C]C([C])=[C];69.0703:[C][C]C([C])=[C];79.0213:C([C])([C])=[C][C]=O;95.0501:[C][C]C([C])=[C][C]=O;97.0651:[C]([C]C([C])=[C])[C][O];101.0605:C([C])([C])=[C]C(=O)[O];101.0959:[C]([C])[C]C([C])([C])[O];125.0593:[C]([C]C([C])=[C]C(=O)[O])[C];125.0963:[C]([C][C][C])[C]C([C])([C])[O];127.1128:[C]([C][C][C])[C]C([C])([C])[O];129.0544:[C]([C][C]=[C]C(=O)[O])[C][O];129.0901:[C]([C][C])[C](C([C])([C])[O])[O];139.0758:[C]([C][C]=[C])[C](C([C])([C])[O])[O];143.0704:[C]([C]C([C])=[C]C(=O)[O])[C][O];143.1061:[C]([C]C([C])=[C])[C]([C]([C])[O])[O];170.0613:[C]([C][C]=[C]C(=O)[O])[C]([C]([C])[O])[O];171.1015:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C])[O];189.1117:[C]([C][C]=[C]C(=O)[O])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 55.0545:[C4H5+H]+H+;67.0532:[C5H7]+;69.0703:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;95.0501:[C6H7O]+;97.0651:[C6H10O-H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;125.0593:[C7H8O2]+H+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H14O2]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA MUEMUGYSVXBBRL 328.1210682780265 55.0545_190.7;67.0532_44.5;69.0703_127.1;79.0213_36.3;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0259603 0.3565924116028275
0.6198182593638598 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1044.0;1439.0;720.0;796.0;808.0;720.0;920.0;360.0;1539.0;460.0;696.0;1639.0;1156.0;1156.0;1056.0 2 55.0545:[C]([C])([C])[C];97.0651:[C]([C])([C][C]O[C])[C];101.0605:[C]([C][C]O[C])[C]=O;101.0959:[C]([C])([C][C]O[C])[C];111.0447:[C]([C][C][C]O[C])[C]=O;125.0593:[C]([C])([C][C][C]O[C])[C]=O;129.0544:[C]([C][C]([C]O[C])[O])[C]=O;129.0901:[C]([C])[C][C]([C]O[C])O[C];139.0758:[C]1([C][C][C]([C][C]1)O[C])[C]=O;143.0704:[C]([C][C]([C]O[C])O[C])[C]=O;143.1061:[C]1[C][C][C]([C]([C]1)O[C])O[C];157.0857:[C]1([C][C][C]([C]([C]1)[O])O[C])[C]=O;170.0613:[C]1([C][C]([C]([C]([C]1)[O])O[C])[O])[C]=O;171.1015:[C]1([C][C][C]([C]([C]1)O[C])O[C])[C]=O;189.1117:[C]1([C][C]([C]([C]([C]1)O[C])O[C])[O])[C]=O 202.120509056 CNP0054426 C10H18O4 55.0545:[C4H6]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H8O2-H]+;125.0593:[C7H10O2-H]+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H12O3-H]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 319.5786966973237 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 15 48 617 617_CNP0054426 0.4522395244131432
0.5943426596057841 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;708.0;808.0;896.0;808.0;448.0;1392.0;1168.0;1256.0;1068.0;1268.0;1504.0 2 55.0545:[C]([C])[C][C];101.0605:[C]([C])([C])O[C]([C])[O];101.0959:[C]([C])[C]([C])[C]([C])[O];125.0593:[C]1[C][C]OC([C])([C]1[C])[O];125.0963:[C]1[C][C]([C])O[C]([C])[C]1[C];127.1128:[C]1[C][C]([C])O[C]([C])[C]1[C];129.0544:[C]([C])OC([C])([C]([C])[O])[O];129.0901:[C]1[C][C]OC([C])([C]1[C])[O];139.0758:[C]1[C][C]([C])O[C]([C])C1([C])[O];143.0704:[C]1[C][C]OC([C])(C1([C])[O])[O];143.1061:[C]1[C][C]([C])OC([C])([C]1[C])[O];157.0857:[C]1[C][C]([C])OC([C])(C1([C])[O])[O];170.0613:[C]1[C][C]2C([C])([O])O[C]1C([C])([O])O2;171.1015:[C]1[C][C]2[C]([C])OC1([C])C([C])([O])O2;189.1117:[C]1[C][C]2C([C])([O])OC1([C])C([C])([O])O2 202.120509056 CNP0365924 C10H18O4 55.0545:[C4H7]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;125.0593:[C7H11O2-2H]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H10O3-H]+;129.0901:[C7H11O2+H]+H+;139.0758:[C8H12O2-H]+;143.0704:[C7H11O3]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA XXGORDDKAZGANR 306.4434609322072 55.0545_190.7;101.0605_75.4;101.0959_43.6;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 15 48 617 617_CNP0365924 0.36017223402141435
0.5410376287479777 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1044.0;808.0;708.0;808.0;796.0;448.0;708.0;708.0;820.0;1168.0;1256.0;1528.0;1428.0;360.0 2 101.0605:[C]1([C]O[C]([C])[C]1)[O];101.0959:[C]([C])[C][C]O[C][C];111.0447:[C]1[C]O[C]2[C][C]O[C]12;112.0831:[C]([C])[C][C]O[C][C][C];125.0593:[C]([C])[C]O[C]1[C][C][C]O1;125.0963:[C]([C])[C][C]O[C][C][C][C];127.1128:[C]([C])[C][C]O[C][C][C][C];129.0544:[C]1([C]O[C]2[C][C]O[C]12)[O];129.0901:[C]([C])[C][C]O[C]([C])O[C];143.0704:[C]1[C]O[C]2[C][C](O[C])O[C]12;143.1061:[C]([C])[C][C]O[C]1[C][C][C]O1;157.0857:[C]([C])[C][C]O[C]1[C][C]([C]O1)[O];171.1015:[C]([C])[C][C]O[C]1[C][C]([C]O1)O[C];189.1117:[C]([C])[C]O[C]1[C][C]2[C]([C]([C]O2)[O])O1 202.120509056 CNP0199486 C10H18O4 101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;112.0831:[C7H13O-H]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA XQPKKOVRRXCFKK 278.95935243493216 101.0605_75.4;101.0959_43.6;111.0447_40.9;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0199486 0.3396761090002578
0.4870547155729278 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 348.0;305.0;1058.0;1774.0;2039.0;753.0;896.0;1939.0;1201.0;448.0;917.0;1530.0;710.0;1630.0 2 55.0545:C([C])([C])=[C];69.0703:[C][C]=C([C])[C];79.0213:c1([c]n[c]n1)[n];95.0501:c1(c=[N])[c]n[c]n1;97.0651:c1([c]n[c]n1)n[C];97.1:[C]([C]=C([C])[C])n[c];111.0805:[C]([C]=C([C])[C])n[c][n];121.0645:[c][c]c(c1[c]n[c]n1)=[N];125.0963:[C]([C]=C([C])[C])n[c]n[c];143.0704:[C]([C]=[C][C])n1[c][c]c([c][c]1)=[N];157.0857:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)[n];170.0613:[C]([C]=[C])n1[c][c]c(c2c1n[c]n2)=[N];171.1015:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)n[c];189.1117:[C]([C]=[C][C])n1[c][c]c(c2c1n[c]n2)=[N] 202.121846448 CNP0211164 C11H14N4 55.0545:[C4H7]+;69.0703:[C5H9]+;79.0213:[C3H2N3-H]+;95.0501:[C4H3N3+H]+H+;97.0651:[C4H4N3+2H]+H+;97.1:[C6H10N]+H+;111.0805:[C6H10N2]+H+;121.0645:[C6H5N3+H]+H+;125.0963:[C7H11N2+H]+H+;143.0704:[C9H9N2-2H]+;157.0857:[C10H11N2-2H]+;170.0613:[C9H8N4-2H]+;171.1015:[C11H12N2-H]+;189.1117:[C10H11N4+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 251.12572737504237 55.0545_190.7;69.0703_127.1;79.0213_36.3;95.0501_56.3;97.0651_81.7;97.1_39.1;111.0805_999.0;121.0645_36.3;125.0963_118.1;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0211164 0.3021427838429031
0.4577552627773164 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 808.0;896.0;1303.0;1103.0;896.0;808.0;796.0;896.0;808.0;448.0;360.0;808.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];69.0703:[C]([C])([C])[C][C];101.0605:[C]([C])([C])[C]C(=O)[O];111.0447:[C]([C])([C])[C]OC([C])=O;129.0544:[C]([C])([C])[C]([C]=O)O[C]=O;139.0758:[C]([C])[C]C(=O)O[C][C]([C])[C];143.0704:[C]([C])([C])[C]([C]=O)OC([C])=O;143.1061:[C]([C])[C]C(=O)O[C][C]([C])[C];170.0613:[C][C]C(=O)O[C]([C]([C])[C])C(=O)[O];171.1015:[C]([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;189.1117:[C]([C])[C]C(=O)O[C]([C]([C])[C])C(=O)[O] 202.120509056 CNP0384862 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;129.0544:[C6H7O3+H]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H13O2+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA SOJFCTIYHPWXGZ 236.01891050266383 55.0545_190.7;67.0532_44.5;69.0703_127.1;101.0605_75.4;111.0447_40.9;129.0544_48.1;139.0758_236.1;143.0704_57.2;143.1061_136.2;170.0613_54.5;171.1015_51.8;189.1117_118.1 12 48 617 617_CNP0384862 0.3440721634151589
0.4502547041912421 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1324.0;1201.0;1784.0;1113.0;937.0;1001.0;1056.0;1101.0;653.0;1297.0;1058.0;937.0;1256.0;1834.0 2 67.0532:[c]([c][c][c])[c];79.0213:C(#[C])[C]([C][C])[O];91.0539:[c]1[c][c][c]c([c]1)[C];95.0501:C(#[C])C([C])([C][C])[O];97.0651:C(#[C])C([C])([C][C])[O];97.1:[C]1[C][C]([C])[C][C][N+]1;111.0805:C(#[C])C([C][C])([C][C])[O];112.0831:[C]1[C]C([C])([C][C][N+]1)[O];115.0546:[c]1[c][c][c]c([c]1)C#C[C];121.0645:C(#C[c])C([C][C])([C][C])[O];143.0704:[c]([c])[c]C#C[C]1[C][C][N+][C][C]1;157.0857:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+];171.1015:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+][C];189.1117:[c]1[c][c][c]c([c]1)C#CC([C])([C][C][N+])[O] 202.12264055209 CNP0402623 C13H16NO+ 67.0532:[C5H5+H]+H+;79.0213:[C5H5O-2H]+;91.0539:[C7H5+H]+H+;95.0501:[C6H7O]+;97.0651:[C6H7O+H]+H+;97.1:[C6H9N+H]+H+;111.0805:[C7H9O+H]+H+;112.0831:[C6H11NO-H]+;115.0546:[C9H4+2H]+H+;121.0645:[C8H9O]+;143.0704:[C10H11N-2H]+;157.0857:[C11H9N+H]+H+;171.1015:[C12H12N]+H+;189.1117:[C12H14NO]+H+ UHFFFAOYSA NGARBXBWCQGVPP 232.1516176289436 67.0532_44.5;79.0213_36.3;91.0539_87.2;95.0501_56.3;97.0651_81.7;97.1_39.1;111.0805_999.0;112.0831_52.7;115.0546_50.9;121.0645_36.3;143.0704_57.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0402623 0.2964976202288673
0.3777660206352272 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1091.0;1303.0;1091.0;896.0;1091.0;448.0;348.0;360.0 2 101.0605:[C]([C])[C][C]O[C]=O;111.0447:[C]([C])[C][C]OC([C])=O;129.0544:[C]([C])[C][C]OC([C]=O)=O;143.0704:[C]([C])[C][C]OC([C]O[C])=O;157.0857:[C]([C])[C][C]OC([C]O[C][C])=O;170.0613:[C]([C])[C]OC(C(=O)O[C][C][C])=O;171.1015:[C]([C])[C][C]OC([C]O[C][C][C])=O;189.1117:[C]([C])[C][C]OC(C(=O)O[C][C][C])=O 202.120509056 CNP0267112 C10H18O4 101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;129.0544:[C6H9O3]+;143.0704:[C7H11O3]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JKRZOJADNVOXPM 194.77640535315192 101.0605_75.4;111.0447_40.9;129.0544_48.1;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 8 48 617 617_CNP0267112 0.3135366347134873
0.3576124655140721 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 1103.0;1203.0;1091.0;1091.0;896.0;1091.0;1303.0;448.0;708.0 2 55.0545:[C]([C])[C][C];97.0651:[C]([C])[C][C]O[C][C];101.0605:[C]([C])C(=O)O[C][C];101.0959:[C]([C])[C][C]O[C][C];143.0704:[C]([C])[C]C(=O)O[C]([C])O[C];157.0857:[C]([C])[C]C(=O)O[C]([C])O[C][C];170.0613:[C]([C])C(=O)O[C]([C])OC([C][C])=O;171.1015:[C]([C])[C]C(=O)O[C]([C])O[C][C][C];189.1117:[C]([C])[C]C(=O)O[C]([C])OC([C][C])=O 202.120509056 CNP0425806 C10H18O4 55.0545:[C4H7]+;97.0651:[C6H11O-2H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H11O+H]+H+;143.0704:[C7H11O3]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA QWCZLICLKFKDBO 184.3852192560423 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 9 48 617 617_CNP0425806 0.3103515988571821
1.0 InChI=1S/C13H10N2O/c1-2-10-12-9(6-7-14-10)8-4-3-5-11(16)13(8)15-12/h2-7,15-16H,1H2 2449.0;2449.0;2449.0;2549.0;1584.0;1784.0;2448.0;1684.0;1585.0;1324.0;1785.0;1224.0;1685.0;908.0;808.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2549.0;348.0;448.0;1324.0;460.0;360.0;360.0;460.0 2 79.0218:[c]([c])[c]c([c])[O];89.0386:[c]([c][c])[c][c][c][c];90.0467:[c]([c][c])[c][c][c][c];91.0543:[c]([c][c])[c][c][c][c];114.0353:[c]1[c][c][c]c2c1[c][c]n2;116.0561:[c]1[c][c][c]c2c1[c][c]n2;117.0576:[C](=[C])[c]n[c][c][c][c][c];128.0498:[c]1[c][c][c]c2c1c([c])[c]n2;140.0495:[c]1[c][c][c]c2c1c([c][c])[c]n2;141.0549:[C](=[C])c1c2c([c][c]n1)[c][c]n2;142.0653:[c]1[c][c][c]c2c1c([c][c])[c]n2;143.0693:[C](=[C])c1c2c([c][c]n1)[c][c]n2;154.0731:[C](=[C])[c]c1[c]c2[c][c][c][c]c2n1;163.0372:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;164.049:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;165.0553:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;166.0627:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;167.0599:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;168.0678:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;169.076:[C](=[C])c1c2c([c][c]n1)c([c][c])[c]n2;170.0793:[C](=[C])c1c2c([c][c]n1)c([c][c])[c]n2;171.0835:[C](=[C])c(c(c([c])[c][c][c][c])[n])n[c];184.0748:[c]1[c][c]c(c2c1c3[c][c]n[c]c3n2)[O];185.0708:[c]1[c][c]c(c2c1c3[c][c]n[c]c3n2)[O];186.0768:[C](=[C])c1c2c([c][c]n1)c([c])c([c][O])n2;191.0603:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;192.0685:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;193.0759:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;194.0793:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2 210.07931294 CNP0216540 C13H10N2O 79.0218:[C5H3O]+;89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;114.0353:[C8H3N]+H+;116.0561:[C8H3N+2H]+H+;117.0576:[C8H6N]+H+;128.0498:[C9H4N+H]+H+;140.0495:[C10H5N]+H+;141.0549:[C9H6N2-H]+;142.0653:[C10H5N+2H]+H+;143.0693:[C9H6N2]+H+;154.0731:[C11H6N+H]+H+;163.0372:[C11H5N2-2H]+;164.049:[C11H5N2-H]+;165.0553:[C11H5N2]+;166.0627:[C11H5N2]+H+;167.0599:[C11H5N2+H]+H+;168.0678:[C11H5N2+2H]+H+;169.076:[C11H8N2]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H7N2O]+H+;185.0708:[C11H7N2O+H]+H+;186.0768:[C11H8N2O+H]+H+;191.0603:[C13H8N2-H]+;192.0685:[C13H8N2]+;193.0759:[C13H8N2]+H+;194.0793:[C13H8N2+H]+H+ UHFFFAOYSA RZWQZVWQFRVQCI 740.4435833272827 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 29 46 620 620_CNP0216540 1.0
0.9665927484561158 InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 2448.0;2448.0;2548.0;2450.0;1324.0;2450.0;2450.0;1224.0;1324.0;1224.0;1325.0;1225.0;1225.0;1325.0;1574.0;2168.0;448.0;348.0;348.0;448.0;2067.0;2167.0;1224.0;1224.0;1324.0;843.0;743.0 2 89.0386:[c]([c][c][c][c][c])[c];90.0467:[c]([c][c][c][c][c])[c];91.0543:[c]([c][c][c][c][c])[c];113.0381:[c]1[c][c]c(c([c])[c])[c][c]1;114.0353:[c]1[c][c]c2[c][c]nc2[c]1;114.0463:[c]([c])c([c][c][c])[c][c][c];115.0541:[c]([c])c([c][c][c])[c][c][c];116.0561:[c]1[c][c]c2[c][c]nc2[c]1;117.0576:[c]1[c][c]c2[c][c]nc2[c]1;128.0498:[c]1[c][c]c2c([c])[c]nc2[c]1;140.0495:[c]1[c][c]c2c([c][c])[c]nc2[c]1;141.0549:[c]1[c][c]c2c([c][c])[c]nc2[c]1;142.0653:[c]1[c][c]c2c([c][c])[c]nc2[c]1;143.0693:[c]1[c][c]c2c([c][c])[c]nc2[c]1;154.0731:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;165.0553:[c]1[c][c]c2c([c])c([c][C][C])nc2[c]1;166.0627:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;167.0599:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;168.0678:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;169.076:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;170.0793:[c]([c])c1[c]c2[c][c]nc([C][C])c2n1;171.0835:[c]([c])c1[c]c2[c][c]nc([C][C])c2n1;184.0748:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;185.0708:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;186.0768:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;193.0759:[c]1[c][c]c2c3[c][c]nc([C][C])c3nc2[c]1;194.0793:[c]1[c][c]c2c3[c][c]nc([C][C])c3nc2[c]1 210.07931294 CNP0109364 C13H10N2O 89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;113.0381:[C9H5]+;114.0353:[C8H5N-H]+;114.0463:[C9H6]+;115.0541:[C9H6]+H+;116.0561:[C8H5N]+H+;117.0576:[C8H5N+H]+H+;128.0498:[C9H6N]+;140.0495:[C10H7N-H]+;141.0549:[C10H7N]+;142.0653:[C10H7N]+H+;143.0693:[C10H7N+H]+H+;154.0731:[C11H7N]+H+;165.0553:[C12H9N-2H]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H8N2+2H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA NXZSUJKPVSDFNF 715.7073982850131 89.0386_36.9;90.0467_10.2;91.0543_8.9;113.0381_76.0;114.0353_10.2;114.0463_23.9;115.0541_999.0;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 27 46 620 620_CNP0109364 0.9817228957219826
0.9143724632013852 InChI=1S/C12H15ClO/c1-2-8-12(14,9-10-13)11-6-4-3-5-7-11/h2-7,14H,1,8-10H2 348.0;448.0;1324.0;460.0;360.0;360.0;460.0;808.0;1584.0;786.0;1584.0;1584.0;1684.0;1784.0;908.0;808.0;708.0;708.0;808.0;908.0;1784.0 2 117.0576:[C](=[C])[C][C][C][C]Cl;128.0498:[C](=[C])[C][C]([C][C]Cl)[c];136.0789:[c]1[c][c][c]c([c]1)[C]([C][C])[O];140.0495:[C](=[C])[C][C]([C][C]Cl)[c][c];141.0549:[C](=[C])[C][C]([C][C]Cl)[c][c];142.0653:[C](=[C])[C][C]([C][C]Cl)[c][c];143.0693:[C](=[C])[C][C]([C][C]Cl)[c][c];163.0372:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;164.049:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;165.0553:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;166.0627:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;167.0599:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;168.0678:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;169.076:[C](=[C])[C][C]([C][C]Cl)c([c][c])[c];184.0748:[c]1[c][c][c]c([c]1)C([C])([C][C]Cl)[O];185.0708:[c]1[c][c][c]c([c]1)C([C])([C][C]Cl)[O];186.0768:[C](=[C])[C]C([C][C]Cl)(c([c][c])[c])[O];191.0603:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;192.0685:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;193.0759:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;194.0793:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1 210.08114278 CNP0291458 C12H15ClO 117.0576:[C6H8Cl+H]+H+;128.0498:[C7H8Cl]+H+;136.0789:[C9H10O+H]+H+;140.0495:[C8H9Cl]+;141.0549:[C8H9Cl]+H+;142.0653:[C8H9Cl+H]+H+;143.0693:[C8H9Cl+2H]+H+;163.0372:[C10H10Cl-2H]+;164.049:[C10H10Cl-H]+;165.0553:[C10H10Cl]+;166.0627:[C10H10Cl]+H+;167.0599:[C10H10Cl+H]+H+;168.0678:[C10H10Cl+2H]+H+;169.076:[C10H11Cl+2H]+H+;184.0748:[C10H12ClO]+H+;185.0708:[C10H12ClO+H]+H+;186.0768:[C10H13ClO+H]+H+;191.0603:[C12H13Cl-H]+;192.0685:[C12H13Cl]+;193.0759:[C12H13Cl]+H+;194.0793:[C12H13Cl+H]+H+ UHFFFAOYSA UCJCMQUVFCYCEH 677.0412231486275 117.0576_32.6;128.0498_10.4;136.0789_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 21 46 620 620_CNP0291458 0.9861741782221266
0.8550468563940685 InChI=1S/C13H10N2O/c16-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-15(11)13/h1-9,16H 2450.0;1225.0;1225.0;1325.0;1586.0;1686.0;1786.0;2449.0;2549.0;1584.0;2449.0;1784.0;2449.0;1784.0;1684.0;1584.0;1584.0;1684.0;1784.0;2549.0;2649.0;1224.0;1224.0;1324.0;460.0;360.0;360.0;460.0 2 79.0218:[c]([c])[c]-[c][c][O];89.0386:[c]1[c][c][c]c([c]1)-[c];90.0467:[c]1[c][c][c]c([c]1)-[c];91.0543:[c]1[c][c][c]c([c]1)-[c];114.0353:[c]1[c][c][c]c([c]1)-c([c])[n];116.0561:[c]1[c][c][c]c([c]1)-c([c])[n];117.0576:[c]1[c][c][c]c([c]1)-c([c])[n];128.0498:[c]([c])[c]c([c][c])-[c]n[c][c];140.0495:[c]([c])[c]c([c][c])-[c]n[c][c][c];141.0549:[c]1[c][c]c2nc(-[c][c])[c]n2[c]1;142.0653:[c]([c])[c]c([c][c])-[c]n[c][c][c];143.0693:[c]1[c][c]c2nc(-[c][c])[c]n2[c]1;154.0731:[c]([c])[c]c([c][c])-[c]n[c][c][c][c];164.049:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;165.0553:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;166.0627:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;167.0599:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;168.0678:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;169.076:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;170.0793:[c]1[c][c]c(n[c]-c([c][c])[c][c])n[c]1;171.0835:[c]1[c][c]c(n[c]-c([c][c])[c][c])n[c]1;184.0748:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];185.0708:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];186.0768:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];191.0603:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;192.0685:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;193.0759:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;194.0793:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2 210.07931294 CNP0316513 C13H10N2O 79.0218:[C5H3O]+;89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;114.0353:[C8H4N]+;116.0561:[C8H4N+H]+H+;117.0576:[C8H4N+2H]+H+;128.0498:[C9H6N]+;140.0495:[C10H7N-H]+;141.0549:[C9H4N2]+H+;142.0653:[C10H7N]+H+;143.0693:[C9H4N2+2H]+H+;154.0731:[C11H8N]+;164.049:[C11H6N2-2H]+;165.0553:[C11H6N2-H]+;166.0627:[C11H6N2]+;167.0599:[C11H6N2]+H+;168.0678:[C11H6N2+H]+H+;169.076:[C11H6N2+2H]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H8N2+2H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;191.0603:[C13H8N2-H]+;192.0685:[C13H8N2]+;193.0759:[C13H8N2]+H+;194.0793:[C13H8N2+H]+H+ UHFFFAOYSA FCKZRAMORFDBDE 633.1139582611526 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 28 46 620 620_CNP0316513 0.9064478099300676
0.7959557099199908 InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 2341.0;1406.0;1570.0;1670.0;1770.0;1306.0;1570.0;1001.0;1614.0;960.0;1306.0;1553.0;1453.0;1201.0;1101.0;1001.0;1001.0;960.0;960.0;1060.0;696.0;696.0;796.0;843.0;743.0 2 70.0665:[c]([c])[c]n[C];79.0218:c([c])(-[c][n])n[C];114.0353:[c]1[c][c]c([c][c]1)n[c]-[c];116.0561:[c]1[c][c]c([c][c]1)n[c]-[c];117.0576:[c]1[c][c]c([c][c]1)n[c]-[c];128.0498:[c]1[c][c]c([c][c]1)n[c]-[c][c];140.0495:[c]1[c][c]c([c][c]1)n[c]-[c][c][c];141.0549:[c]1[c][c]c2c([c]1)nc([c])-[c]n2;142.0653:[c]1[c][c][c]c([c]1)n([C])c([c])-[c];143.0693:[c]1[c][c]c2c([c]1)n([C])[c]-[c]n2;154.0731:[c]1[c][c]c([c][c]1)n[c]-[c][c][c][c];163.0372:[c]1[c][c]c([c][c]1)nc2-[c][c][c][c][c]2;164.049:[c]1[c][c]c([c][c]1)nc2-[c][c][c][c][c]2;165.0553:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;166.0627:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;167.0599:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;168.0678:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;169.076:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;170.0793:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;171.0835:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;184.0748:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;185.0708:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;186.0768:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;193.0759:[c]1[c][c]c2c([c]1)n([C])c-3[c][c][c][c]c3n2;194.0793:[c]1[c][c]c2c([c]1)n([C])c-3[c][c][c][c]c3n2 210.07931294 CNP0170305 C13H10N2O 70.0665:[C4H5N+2H]+H+;79.0218:[C4H4N2-H]+;114.0353:[C8H4N]+;116.0561:[C8H4N+H]+H+;117.0576:[C8H4N+2H]+H+;128.0498:[C9H5N]+H+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H8N]+;143.0693:[C9H7N2]+;154.0731:[C11H7N]+H+;163.0372:[C12H7N-2H]+;164.049:[C12H7N-H]+;165.0553:[C11H7N2-2H]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H9N2]+;170.0793:[C11H9N2]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA YNCMLFHHXWETLD 589.3602980229691 70.0665_13.2;79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 25 46 620 620_CNP0170305 0.8729290326975676
0.7362693954693232 InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16) 1877.0;1396.0;1496.0;1596.0;1244.0;1044.0;1044.0;1091.0;1968.0;1968.0;2068.0;1920.0;1968.0;2168.0;2068.0;1968.0;1835.0;1060.0;960.0;960.0;1060.0;1224.0;1224.0;1324.0;843.0;743.0 2 79.0218:[c]([c])[c][c]c=O;89.0386:[c]1[c][c]c([c][c]1)[c];90.0467:[c]1[c][c]c([c][c]1)[c];91.0543:[c]1[c][c]c([c][c]1)[c];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c]1[c][c][c]c([c]1)n[c][c];117.0576:[c]1[c][c][c]c([c]1)n[c][c];128.0498:[c]1[c][c]c2c([c]1)n[c][c][c]2;140.0495:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];141.0549:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];142.0653:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];143.0693:[c]1[c][c]nc1-c([c])n[c][c][c];154.0731:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c];164.049:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];165.0553:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];166.0627:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];167.0599:[c]1[c][c]c([c][c]1)c([c][c]-[c][c][c])=O;168.0678:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;169.076:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;170.0793:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;171.0835:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;184.0748:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;185.0708:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;186.0768:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;193.0759:[c]1[c][c]c2c([c]1)nc([c][c]2)-c3[c][c][c]n3;194.0793:[c]1[c][c]c2c([c]1)nc([c][c]2)-c3[c][c][c]n3 210.07931294 CNP0216662 C13H10N2O 79.0218:[C5H2O]+H+;89.0386:[C7H4]+H+;90.0467:[C7H4+H]+H+;91.0543:[C7H4+2H]+H+;114.0353:[C8H6N-2H]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C10H6N]+H+;142.0653:[C10H6N+H]+H+;143.0693:[C9H7N2]+;154.0731:[C11H7N]+H+;164.049:[C12H8N-2H]+;165.0553:[C12H8N-H]+;166.0627:[C12H8N]+;167.0599:[C12H7O]+;168.0678:[C11H9N2-H]+;169.076:[C11H9N2]+;170.0793:[C11H9N2]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA FXVAPTYMWWKGAK 545.1659494755179 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 26 46 620 620_CNP0216662 0.8386477108061735
0.7117285698815715 InChI=1S/C12H15ClO/c1-8-5-6-10(9(2)7-8)11(14)12(3,4)13/h5-7H,1-4H3 448.0;796.0;696.0;696.0;1291.0;1191.0;2167.0;1967.0;1562.0;2067.0;1967.0;1967.0;2067.0;2167.0;2067.0;1967.0;1967.0;1967.0;2067.0;2167.0;1224.0;1224.0;1324.0;843.0;743.0 2 79.0218:[C]([C])([C])Cl;89.0386:[c]1[c][c][c]c([C])[c]1;90.0467:[c]1[c][c][c]c([C])[c]1;91.0543:[c]1[c][c][c]c([C])[c]1;115.0541:[c]1[c]c([C])[c]c([C])c1[C];116.0561:[c]1[c]c([C])[c]c([C])c1[C];117.0576:[c]([c])[C]C([C])([C])Cl;128.0498:[c]([c])[c][C]C([C])([C])Cl;136.0789:c([C])([c])c([c])C([C]([C])[C])=O;140.0495:[c]([C])c([c])[C]C([C])([C])Cl;141.0549:[c]([C])c([c])[C]C([C])([C])Cl;142.0653:[c]([C])c([c])[C]C([C])([C])Cl;143.0693:[c]([C])c([c])[C]C([C])([C])Cl;165.0553:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;166.0627:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;167.0599:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;168.0678:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;169.076:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;170.0793:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;171.0835:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;184.0748:[c]([c])c(c([C])[c])C(C([C])([C])Cl)=O;185.0708:[c]([C])[c]c([C])[c]C(C([C])([C])Cl)=O;186.0768:[c]([C])[c]c([C])[c]C(C([C])([C])Cl)=O;193.0759:[c]1[c]c([C])[c]c([C])c1[C]C([C])([C])Cl;194.0793:[c]1[c]c([C])[c]c([C])c1[C]C([C])([C])Cl 210.08114278 CNP0076117 C12H15ClO 79.0218:[C3H6Cl+H]+H+;89.0386:[C7H6-H]+;90.0467:[C7H6]+;91.0543:[C7H6]+H+;115.0541:[C9H9-2H]+;116.0561:[C9H9-H]+;117.0576:[C6H7Cl+2H]+H+;128.0498:[C7H8Cl]+H+;136.0789:[C9H11O]+H+;140.0495:[C8H10Cl-H]+;141.0549:[C8H10Cl]+;142.0653:[C8H10Cl]+H+;143.0693:[C8H10Cl+H]+H+;165.0553:[C10H12Cl-2H]+;166.0627:[C10H12Cl-H]+;167.0599:[C10H12Cl]+;168.0678:[C10H12Cl]+H+;169.076:[C10H13Cl]+H+;170.0793:[C10H13Cl+H]+H+;171.0835:[C10H13Cl+2H]+H+;184.0748:[C10H12ClO]+H+;185.0708:[C10H13ClO]+H+;186.0768:[C10H13ClO+H]+H+;193.0759:[C12H15Cl-H]+;194.0793:[C12H15Cl]+ UHFFFAOYSA FRXUQBIZUYXNKL 526.9948526395132 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;115.0541_999.0;116.0561_82.5;117.0576_32.6;128.0498_10.4;136.0789_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 25 46 620 620_CNP0076117 0.8660177983288977
0.6679191992721938 InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3 2067.0;1562.0;2167.0;796.0;1224.0;696.0;1224.0;696.0;1324.0;843.0;896.0;743.0;348.0;1291.0;1291.0;1191.0;1091.0;1091.0;1191.0;1291.0;1967.0 2 79.0218:[c]([c])c([c])[C]=O;89.0386:[c]1[c]c([C])[c][c][c]1;90.0467:[c]1[c]c([C])[c][c][c]1;91.0543:[c]1[c]c([C])[c][c][c]1;116.0561:[C]([C])[C]c1[c][c][c][c][c]1;138.9897:[c]1[c][c][c][c]c1C(Cl)=O;140.0495:[c]1[c]c([C])[c][c]c1[C]Cl;163.0372:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;164.049:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;165.0553:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;166.0627:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;167.0599:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;168.0678:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;169.076:[C]([C])[C][C][C][c][c][c][c][C]Cl;170.0793:[C]([C])[C][C][C][c][c][c][c][C]Cl;171.0835:[C]([C])[C][C][C][c][c][c][c][C]Cl;184.0748:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;185.0708:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;186.0768:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;193.0759:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[C]Cl;194.0793:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[C]Cl 210.08114278 CNP0106614 C12H15ClO 79.0218:[C5H3O]+;89.0386:[C7H6-H]+;90.0467:[C7H6]+;91.0543:[C7H6]+H+;116.0561:[C9H10-2H]+;138.9897:[C7H4ClO]+;140.0495:[C8H6Cl+2H]+H+;163.0372:[C10H10Cl-2H]+;164.049:[C10H10Cl-H]+;165.0553:[C10H10Cl]+;166.0627:[C10H10Cl]+H+;167.0599:[C10H10Cl+H]+H+;168.0678:[C10H10Cl+2H]+H+;169.076:[C10H13Cl]+H+;170.0793:[C10H13Cl+H]+H+;171.0835:[C10H13Cl+2H]+H+;184.0748:[C10H13ClO]+;185.0708:[C10H13ClO]+H+;186.0768:[C10H13ClO+H]+H+;193.0759:[C12H15Cl-H]+;194.0793:[C12H15Cl]+ UHFFFAOYSA FBBRKYLXMNQFQU 494.5564852821925 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;116.0561_82.5;138.9897_10.6;140.0495_608.1;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 21 46 620 620_CNP0106614 0.8456289011658239
0.6073506076494055 InChI=1S/C13H10N2O/c1-10(8-14)12(9-15)7-11-3-5-13(16-2)6-4-11/h3-7H,1H2,2H3 1424.0;972.0;1072.0;1172.0;1672.0;1572.0;1672.0;808.0;1672.0;1224.0;1572.0;1324.0;808.0;1072.0;972.0;972.0;1072.0;1172.0;1224.0;1324.0;1238.0;1238.0;348.0;348.0;1324.0 2 79.0218:[C](C#N)[C]C#N;89.0386:[c]1[c]c([c][c][c]1)[C];90.0467:[c]1[c]c([c][c][c]1)[C];91.0543:[c]1[c]c([c][c][c]1)[C];114.0353:[c][c][c][C]=C(C#N)[C]=[C];116.0561:[c][c][c][C]=C(C#N)[C]=[C];117.0576:[c][c][c][C]=C(C#N)[C]=[C];128.0498:[c]1[c]c([c][c][c]1)[C]=[C]C#N;140.0495:[c][c]c([c][c])[C]=C(C#N)[C]=[C];141.0549:C(=[C])(C#N)C(=[C]c([c])[c])C#N;142.0653:[c][c]c([c][c])[C]=C(C#N)[C]=[C];143.0693:C(=[C])(C#N)C(=[C]c([c])[c])C#N;154.0731:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]=[C];163.0372:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;164.049:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;165.0553:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;166.0627:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;167.0599:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;168.0678:[c][c]c([c][c])[C]=C(C#N)C(=[C])C#N;169.076:[c][c]c([c][c])[C]=C(C#N)C(=[C])C#N;170.0793:[c]1[c]c([c][c]c1O[C])[C]=C([C])[C]=[C];171.0835:[c]1[c]c([c][c]c1O[C])[C]=C([C])[C]=[C];184.0748:[c]1[c]c([c][c]c1O[C])[C]=C(C#N)[C]=[C];185.0708:[c]1[c]c([c][c]c1O[C])[C]=C(C#N)[C]=[C];186.0768:[c]([c][c][C]=C(C#N)C(=[C])C#N)[c]O[C] 210.07931294 CNP0339227 C13H10N2O 79.0218:[C4N2+2H]+H+;89.0386:[C7H4]+H+;90.0467:[C7H4+H]+H+;91.0543:[C7H4+2H]+H+;114.0353:[C8H5N-H]+;116.0561:[C8H5N]+H+;117.0576:[C8H5N+H]+H+;128.0498:[C9H4N+H]+H+;140.0495:[C10H7N-H]+;141.0549:[C9H5N2]+;142.0653:[C10H7N]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H6N+H]+H+;163.0372:[C11H4N2-H]+;164.049:[C11H4N2]+;165.0553:[C11H4N2]+H+;166.0627:[C11H4N2+H]+H+;167.0599:[C11H4N2+2H]+H+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;170.0793:[C12H10O]+;171.0835:[C12H10O]+H+;184.0748:[C12H10NO]+;185.0708:[C12H10NO]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA WMAAEZUGBIURNJ 449.7088602639284 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 25 46 620 620_CNP0339227 0.8258770349608914
0.4747602390246892 InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3 2450.0;1224.0;1224.0;1324.0;2450.0;2448.0;2448.0;2449.0;2450.0;1224.0;2449.0;1324.0;2450.0;1686.0;1586.0;1584.0;1324.0;1224.0;1224.0;1324.0 2 79.0218:[c]([c])c([c][n])[n];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c][c][c][c]n[c][c][c][c];117.0576:[c][c][c][c]n[c][c][c][c];128.0498:[c]([c])c([c][c][c])n[c][c][c];140.0495:[c]1[c][c][c]c([c]1)n[c][c][c][c];141.0549:[c]1[c][c]c2c([c]1)n[c]c([c])n2;142.0653:[c]([c])c([c][c][c])n[c][c][c][c];143.0693:[c]1[c][c]c2c([c]1)n[c]c([c])n2;154.0731:[c]1[c][c][c]c([c]1)n[c][c][c][c][c];163.0372:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;164.049:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;165.0553:[c]([c])c1c([c])nc2[c][c][c][c]c2n1;166.0627:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;167.0599:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;168.0678:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;169.076:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;184.0748:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];185.0708:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];186.0768:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C] 210.07931294 CNP0103979 C13H10N2O 79.0218:[C4H2N2]+H+;114.0353:[C8H4N]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H7N]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H7N]+H+;163.0372:[C12H6N-H]+;164.049:[C12H6N]+;165.0553:[C11H5N2]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA ZYDGCYWJDWIJCS 351.53317260475814 79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 20 46 620 620_CNP0103979 0.701011407585788
0.4744557326470969 InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3 2450.0;1224.0;1224.0;1324.0;2450.0;2448.0;2448.0;2449.0;2450.0;1224.0;2550.0;1324.0;2450.0;1686.0;1586.0;1584.0;1324.0;1224.0;1224.0;1324.0 2 79.0218:[c]([c])c([c][n])[n];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c]([c][c][c]n[c][c][c])[c];117.0576:[c]([c][c][c]n[c][c][c])[c];128.0498:[c]([c])c([c][c][c])n[c][c][c];140.0495:[c]1[c][c][c]c([c]1)nc([c])[c][c];141.0549:[c]1[c][c]c2c([c]1)n[c]c([c])n2;142.0653:[c]1[c][c][c]c([c]1)nc([c])[c][c];143.0693:[c]1[c][c]c2c([c]1)n[c]c([c])n2;154.0731:[c]1[c][c][c]c([c]1)nc([c])[c][c][c];163.0372:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;164.049:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;165.0553:[c]([c])c1c([c])nc2[c][c][c][c]c2n1;166.0627:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;167.0599:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;168.0678:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;169.076:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;184.0748:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];185.0708:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];186.0768:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C] 210.07931294 CNP0193652 C13H10N2O 79.0218:[C4H2N2]+H+;114.0353:[C8H4N]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H6N+H]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H7N]+H+;163.0372:[C12H6N-H]+;164.049:[C12H6N]+;165.0553:[C11H5N2]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA YGSXHEXJOFMTHZ 351.3077028113876 79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 20 46 620 620_CNP0193652 0.7012255041951052
1.0 InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3 348.0;696.0;808.0;708.0;696.0;348.0;448.0 2 79.0201:C(#[C])C#C[C][O];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C#C[C]([C]=[C])[O];107.0489:C(#[C])C#C[C]([C]=[C])[O];139.0759:C(#[C])[C]([C]=[C][C]([C][C])[O])[O];145.0649:C(#[C])C#C[C][C]=[C][C]([C][C])[O] 220.14632988 CNP0289927 C14H20O2 79.0201:[C5H3O]+;95.0852:[C7H12-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H9O]+ UHFFFAOYSA AGXXOOILRXZQTH 212.28620355916564 79.0201_195.5;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0289927 0.8981673989353347
0.9617769169951772 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2 708.0;448.0;696.0;696.0;896.0;696.0;708.0 2 79.0201:C(#[C])C#C[C][O];91.055:[C]([C])[C]C#CC#[C];95.0852:[C]([C])[C][C][C]C#[C];105.0449:C([C])#CC#C[C]O[C];107.0489:[C]([C])C#CC#C[C][O];139.0759:C([C])#CC#C[C]O[C][C][O];145.0649:[C]([C])[C][C]C#CC#C[C]O[C] 220.14632988 CNP0104274 C14H20O2 79.0201:[C5H2O]+H+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA KEDZJDWXYPLFCE 204.17197037974495 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0104274 0.859782532987563
0.9446824151553544 InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3 1144.0;612.0;1244.0;348.0;696.0;908.0;708.0 2 79.0201:[C][C]=[C]C([C])=O;91.055:[C]([C])[C]=[C][C]=[C][C];95.0852:[C]([C])[C][C]=[C][C]=[C];105.0449:[C]1[C]=[C]C([C]([C])[C]1)=O;107.0489:[C]1[C]=[C]C([C]([C])[C]1)=O;139.0759:[C]1[C]=[C]C([C]([C][O])[C]1[C])=O;145.0649:[C](=[C])[C]=[C][C]1[C][C]=[C]C([C]1)=O 220.14632988 CNP0304020 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H10O2]+H+;145.0649:[C10H9O]+ UHFFFAOYSA UBYAOVYCJUQGIG 200.54304348243377 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0304020 0.9492704706323882
0.9345388954896724 InChI=1S/C14H20O2/c1-11-6-8-12(9-7-11)13(15)5-4-10-14(2,3)16/h4,6-10,13,15-16H,5H2,1-3H3 1772.0;1572.0;348.0;796.0;448.0;796.0;696.0 2 79.0201:[c]([c])c([c])[C][O];91.055:[c]1[c]c([C])[c][c][c]1;101.0956:[C][C]=[C]C([C])([C])[O];105.0449:[c]1[c][c][c][c]c1[C][O];107.0489:[c]1[c][c][c][c]c1[C][O];139.0759:[C]([C]=[C][C]([C])[O])[C]([c][c])[O];145.0649:[C]([C]=[C])[C](c1[c][c][c][c][c]1)[O] 220.14632988 CNP0359387 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H7]+;101.0956:[C6H11O+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA ATTVREPYACEHQX 198.3897142018784 79.0201_195.5;91.055_564.7;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0359387 0.8827198550759054
0.9191991982114996 InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3 1072.0;448.0;1160.0;696.0;708.0;1072.0;960.0 2 79.0201:C([C])([C]=[C][C])=O;91.055:[C](=[C][C]=[C][C][C])[C];95.0852:[C]=[C][C]=[C][C]([C])[C];105.0449:[C]([C])=[C][C]=[C]C([C])=O;107.0489:[C](=[C][C])[C]=[C]C(=[C])[O];139.0759:[C](=[C])[C]=[C]C(=[C]C([C])=O)[O];145.0649:[C](=[C][C]=[C])[C]=[C][C]=[C]C([C])=O 220.14632988 CNP0260002 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H9O]+ UHFFFAOYSA MREIRTWZXYCJLD 195.13330810294823 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0260002 0.8860273189398307
0.904323042909375 InChI=1S/C14H20O2/c1-3-5-6-8-13-9-7-10-14(16-13)11-12(15)4-2/h2,11,13H,3,5-10H2,1H3 708.0;696.0;1451.0;1256.0;1268.0;708.0;808.0;708.0 2 79.0201:C(#[C])C([C]=[C])=O;91.055:C(#[C])[C][C]=[C][C][C];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C([C]=[C][C][C])=O;107.0489:C(#[C])C([C]=[C][C][C])=O;139.0759:[C]1[C][C]C(=[C][C]=O)O[C]1[C];145.0649:C(#[C])C([C]=[C][C][C][C][C][C])=O 220.14632988 CNP0207151 C14H20O2 79.0201:[C5H2O]+H+;91.055:[C7H6]+H+;95.0852:[C7H13-2H]+;101.0956:[C6H12O]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA SODAWQYBFIAKRW 191.97530557030368 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0207151 0.864934539796882
0.9033553312560738 InChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3 1392.0;1392.0;1439.0;1156.0;796.0;696.0;796.0;696.0 2 79.0201:[C]=[C]C([C]=[C])=O;91.055:[C]1=[C][C][C]=[C][C]1[C];95.0852:[C][C][C]([C])[C]([C])[C];101.0956:[C]([C])([C])C([C])([C])[O];105.0449:[C]1=[C]C([C]=[C][C]1[C])=O;107.0489:[C]1=[C]C([C]=[C][C]1[C])=O;139.0759:[C]([C][C]=[C][C]=O)C([C])([C])[O];145.0649:[C]1[C][C][C]C2=[C]C([C]=[C][C]12)=O 220.14632988 CNP0424927 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H6]+H+;95.0852:[C7H12-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA KFDQDHUQXSNVFJ 191.7698737372844 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0424927 0.9014831457009707
0.8872832667710376 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-4,9-13H2,1H3,(H,15,16) 348.0;696.0;796.0;708.0;1191.0;1397.0 2 91.055:[C]([C])[C]C#CC#[C];95.0852:C(#[C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];107.0489:[C]([C])[C][C][C][C][C]=O;139.0759:C(#[C])[C][C][C][C][C]C(=O)[O];145.0649:C(#[C])C#C[C][C][C][C][C][C]=O 220.14632988 CNP0184713 C14H20O2 91.055:[C7H6]+H+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H11O2]+;145.0649:[C10H9O]+ UHFFFAOYSA UDDQRZKIDJCZJF 188.357996184398 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0184713 0.8250288347506006
0.8671052315007792 InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2 1672.0;448.0;1156.0;1224.0;1144.0;796.0;696.0 2 79.0201:[c]([c])c([c])O[C];91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]1[C][C][C][C]([C]1)[c];105.0449:[c]1[c][c][c][c]c1O[C];107.0489:[c]1[c][c][c][c]c1O[C];139.0759:[c]1[c][c][c][c]c1O[C][C][O];145.0649:[C]([C])[C]c1[c][c]c([c][c]1)O[C] 220.14632988 CNP0255584 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H5+H]+H+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA CPWZXPYBVCANNT 184.07447768159187 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0255584 0.8850408366211066
0.8372984170790864 InChI=1S/C14H20O2/c1-10(2)5-6-13-9-12(11(3)16-4)7-8-14(13)15/h5,7-9,11,15H,6H2,1-4H3 1672.0;896.0;1684.0;1224.0;796.0;796.0;696.0 2 79.0201:[c]([c][c][c])[c][O];91.055:[C]([C]=C([C])[C])[c][c];95.0852:[C]([C]=C([C])[C])[c][c];105.0449:[c]1[c][c][c]c([C])c1[O];107.0489:[c]1[c][c][c]c([C])c1[O];139.0759:[c]1[c]c([c][c]c1[O])[C]O[C];145.0649:[C]([C]=[C][C])c1[c][c][c][c]c1[O] 220.14632988 CNP0248275 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H8O2+2H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA JCQQBIJQJDCOAB 177.7469022078181 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0248275 0.8225613158953577
0.834588544082047 InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3 1684.0;1572.0;708.0;1772.0;796.0;796.0;696.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[C]([C])c([c][c])[c][c];105.0449:[c]1[c][c][c][c]c1O[C];107.0489:[c]1[c][c][c][c]c1O[C];139.0759:[C]([C][C][O])[c][c][c][c]O[C];145.0649:[c]1[c][c][c][c]c1O[C][C]=[C][C] 220.14632988 CNP0143034 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H8+2H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA JYSMWPSRMOZRPR 177.1716335571491 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0143034 0.8762868935514951
0.8190123550275922 InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2 1285.0;448.0;908.0;696.0;708.0;808.0 2 79.0201:C([C])#C[C][C][O];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C#C[C][C][C][O];107.0489:C(#[C])C#C[C][C][C][O];139.0759:C(#[C])C#C[C][C]([C]([C])[O])[O];145.0649:C(#[C])C#C[C][C][C]([C][C][C])[O] 220.14632988 CNP0299291 C14H20O2 79.0201:[C5H4O-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA WOVGAQBKTGZPTO 173.86502351685908 79.0201_195.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0299291 0.7869957841606441
0.8170901540557125 InChI=1S/C14H20O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3 1672.0;1224.0;1684.0;1224.0;796.0;796.0;696.0 2 79.0201:[c]([c][c][c])[c][O];91.055:[C]([C]=C([C])[C])[c][c];95.0852:[C]([C]=C([C])[C])[c][c];105.0449:[c]1[c]c([C])[c][c]c1[O];107.0489:[c]1[c]c([C])[c][c]c1[O];139.0759:[C]([C][C][O])c([c][c][c][O])[c];145.0649:[C]([C]=[C][C])c1[c][c][c][c]c1[O] 220.14632988 CNP0155886 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA WNGXJKHDIYTXOF 173.456966770061 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0155886 0.8240141439039876
0.816309587458928 InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 1684.0;1572.0;348.0;1291.0;360.0;1684.0;1584.0 2 79.0201:[c]([c])[c][C][C]=O;91.055:[c]1[c][c][c]c([c]1)[C];101.0956:[C]([C])[C][C][C][C][O];105.0449:[c]([c])c([c][c])[C][C]=O;107.0489:[c]([c])c([c][c])[C][C]=O;139.0759:[C]([C])[C][C]OC([C][c][c])=O;145.0649:[c]1[c][c][c]c([c]1)[C][C]O[C][C] 220.14632988 CNP0139443 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H7]+;101.0956:[C6H13O]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA MTAHGWGAEGVCLS 173.29126325060452 79.0201_195.5;91.055_564.7;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0139443 1.0
0.8107070905636353 InChI=1S/C14H20O2/c1-14(2)12(8-9-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,12-13,15H,8-9H2,1-3H3 1684.0;1256.0;708.0;1056.0;696.0;1056.0;348.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]1[C][C]C([C])([C])[C]1;101.0956:[C]([C])[C]([C]([C])[C])[O];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0489:[c]1[c][c][c][c]c1O[C];145.0649:[c]1[c]c([c][c][c]1)[C][C][C][C][O] 220.14632988 CNP0396983 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H4+2H]+H+;95.0852:[C7H11]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H7O]+;145.0649:[C10H9O]+ UHFFFAOYSA BVOUDYVITANVBL 172.10193045425083 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;145.0649_564.7 7 36 877 877_CNP0396983 0.8715197323930834
0.7978854876243388 InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3 1408.0;696.0;1408.0;1044.0;1520.0;1492.0;1492.0;1244.0 2 79.0201:[C]([C])[C]=[C][C]=O;91.055:[C]1=[C]C([C])([C])[C][C]1;95.0852:[C]([C])=[C]C([C])([C])[C];101.0956:[C]([C])([C][C]([C])[C])[O];105.0449:C([C])(=[C])C(=[C][C]=O)[C];107.0489:[C]1([C])[C][C]([C][C]=[C]1)[O];139.0759:[C]1([C])[C][C]([C][C]=C1[C]=O)[O];145.0649:[C]1([C])[C][C][C]C([C][C])=C1[C]=O 220.14632988 CNP0239462 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H11]+;101.0956:[C6H11O+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA MUCYVPPEJHYFEC 169.38008104272453 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0239462 0.8734615931589448
0.7908906494350245 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3 1492.0;696.0;1244.0;796.0;1244.0;1156.0;1056.0 2 79.0201:C([C])(=[C][C]=O)[C];91.055:[C]1[C][C][C][C]C1=[C];95.0852:[C][C][C]([C])C(=[C])[C];105.0449:[C]1([C])[C][C]=[C]C([C]1)=O;107.0489:[C]1([C])[C][C]=[C]C([C]1)=O;139.0759:[C]1([C])[C]C([C])=[C]C([C]1[O])=O;145.0649:[C]1[C][C]([C][C]C1=[C][C]=O)[C]=[C] 220.14632988 CNP0168960 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA AUWWCTMETLOZSD 167.89517339900434 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0168960 0.8690946020711454
0.7807714193249261 InChI=1S/C14H20O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-13,15H,9-10H2,1-2H3 696.0;1044.0;448.0;1244.0;1144.0;908.0 2 91.055:[C](=[C])[C]=[C][C]=[C][C];95.0852:[C]([C])=[C][C]=[C][C]=[C];101.0956:[C]([C])[C][C][C]([C])[O];107.0489:[C]1([C])[C][C][C][C]C1=O;139.0759:[C](=[C])[C]1[C][C]([C]C([C]1)=O)[O];145.0649:[C](=[C])[C]=[C][C]=[C][C][C]([C])[C]=O 220.14632988 CNP0260936 C14H20O2 91.055:[C7H7]+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA JQUGOGSMHDBLNB 165.74700045598993 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0260936 0.8236617290386278
0.759813576473355 InChI=1S/C14H20O2/c1-9-4-3-5-11-6-14(16)13(7-12(9)11)10(2)8-15/h6-7,9-10,15-16H,3-5,8H2,1-2H3 1920.0;1572.0;1672.0;1224.0;796.0;1044.0;1144.0 2 79.0201:[c]([c][c][O])[c][c];91.055:[C]1[C][C][c]c([c])[C]1;95.0852:[C]1[C][C][c][c][C]1[C];105.0449:c1([C])[c]c([c][c][c]1)[O];107.0489:c1([C])[c]c([c][c][c]1)[O];139.0759:[C]([C])([C][O])c([c][c])c([c])[O];145.0649:[C]1[C][C]c2[c]c([c][c]c2[C]1)[O] 220.14632988 CNP0239789 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA DKBQCOYMWZZNQT 161.29793956224032 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0239789 0.7842962302989485
0.7508667698081455 InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 1572.0;348.0;1784.0;1291.0;460.0;1684.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])c([c][c])[C][C];101.0956:[C]([C])[C][C][C][C]=O;107.0489:[c]([c])c([c][c])[C][C][O];139.0759:[C]([C])[C]C(=O)O[C][C][c][c];145.0649:[c]1[c][c][c]c([c]1)[C][C]O[C][C] 220.14632988 CNP0225563 C14H20O2 91.055:[C7H7]+;95.0852:[C7H8+2H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA BUYNWUMUDHPPDS 159.39865594130515 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0225563 0.9962423524731489
0.7464488373816307 InChI=1S/C14H20O2/c1-9-4-5-14(3)7-11(8-15)13(16)6-12(14)10(9)2/h7-9,12-13,16H,2,4-6H2,1,3H3 1156.0;696.0;1856.0;1044.0;1156.0;1592.0;1244.0 2 79.0201:C(=[C])([C]=O)[C][C];91.055:[C](=[C])[C]C([C])([C])[C];95.0852:[C]([C])([C])C(=[C])[C][C];101.0956:[C]([C][C][O])[C]([C])[C];107.0489:[C]1=[C][C]([C])[C][C][C]1[O];139.0759:C1(=[C][C]([C])[C][C][C]1[O])[C]=O;145.0649:[C](=[C])[C]1[C][C]C(=[C][C]1[C])[C]=O 220.14632988 CNP0276812 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA ZZDVLDJXXQZPTF 158.4607898388994 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0276812 0.8489978623253764
0.7355670891423592 InChI=1S/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3 1684.0;1772.0;1291.0;708.0;896.0;348.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[C]([C])[C]c([c])[c][c];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C]C([C][C])=O;107.0489:[c]1[c][c][c][c]c1O[C];145.0649:[C]([C])[C](c1[c][c][c][c][c]1)[C]=O 220.14632988 CNP0277495 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H13-2H]+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H7O]+;145.0649:[C10H9O]+ UHFFFAOYSA CLVCLDAUZTYSCY 156.1507448170978 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0277495 0.813260444654102
0.7153258782098683 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3 1572.0;1672.0;708.0;896.0;808.0;1191.0 2 79.0201:[c][c]c([c])[C]=O;101.0956:[C]([C])[C][C][C][C]=O;105.0449:[c]1[c]c([c][c][c]1)[C]=O;107.0489:[c]1[c]c([c][c]c1[O])[C];139.0759:[C]([C])[C]C([c][c][c][c][O])=O;145.0649:[C]([C])[C]C(c1[c][c][c][c][c]1)=O 220.14632988 CNP0044610 C14H20O2 79.0201:[C5H3O]+;101.0956:[C6H10O+2H]+H+;105.0449:[C7H3O+H]+H+;107.0489:[C7H5O+H]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H9O]+ UHFFFAOYSA GPDYSJOGSNWMDZ 151.85381499279902 79.0201_195.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0044610 0.7943260858077841
0.7147875783782327 InChI=1S/C14H20O2/c1-4-5-13(15)10-12-6-8-14(9-7-12)16-11(2)3/h6-9,11H,4-5,10H2,1-3H3 1672.0;708.0;1967.0;808.0;808.0;708.0 2 79.0201:c([c])([c])[C][C]=O;91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]([C])[C][C][C][c][c];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0489:[c]1[c]c([c][c]c1[O])[C];145.0649:[C]([C])C([C]c1[c][c][c][c][c]1)=O 220.14632988 CNP0363298 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA JKALYPREIVPOTP 151.73954136516457 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0363298 0.8131935533953222
0.7134386067865496 InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3 1572.0;348.0;1684.0;1291.0;1191.0;1784.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])c([c])[C][C][C];101.0956:[C]([C])([C])[C][C]O[C];107.0489:[c]([c])c([c])[C][C][C][O];139.0759:[c]([c])[c][C][C][C]OC([C])=O;145.0649:[c]1[c][c][c]c([c]1)[C][C][C]O[C] 220.14632988 CNP0190720 C14H20O2 91.055:[C7H7]+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA LBNFCOMOXOWXCD 151.453173307257 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0190720 0.9164585015135283
0.6670277015057241 InChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16) 1156.0;1044.0;1244.0;696.0;1520.0;1156.0 2 79.0201:C(=[C])([C][C])[C]=O;91.055:[C]1[C][C]=[C][C][C]1[C];95.0852:[C]1[C]C([C])=[C][C][C]1;107.0489:[C][C][C][C]C(=[C])[C]=O;139.0759:[C][C][C][C](C(=[C])C(=O)[O])[C];145.0649:[C]1[C][C][C](C(=[C])[C]=O)[C]([C])[C]1 220.14632988 CNP0274860 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA LZMOBPWDHUQTKL 141.6007784214465 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0274860 0.8143396931259249
0.666405780443822 InChI=1S/C14H20O2/c1-8(2)11-7-12-10(4-5-13(12)15)9(3)6-14(11)16/h12-13,15H,4-7H2,1-3H3 1244.0;1044.0;1156.0;1256.0;1244.0;1244.0 2 79.0201:[C]([C])=[C]C([C])=O;91.055:[C]1[C]C(=[C][C])[C][C]1;95.0852:[C]1[C]C(=[C][C])[C][C]1;107.0489:[C]1[C]C(=[C])[C]([C])[C]1[O];139.0759:C([C])([C])=C([C][C][C][O])[C]=O;145.0649:[C]([C])=C1[C][C][C]=C([C])[C]C1=O 220.14632988 CNP0098473 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H8-H]+;95.0852:[C7H8+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA IOVLSVCAUBTWBM 141.46875316030184 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0098473 0.8001981807475661
0.6657528282236594 InChI=1S/C14H20O2/c1-14(2)9-3-4-12(14)10-5-7-11(8-6-10)13(15)16/h5,7,12H,3-4,6,8-9H2,1-2H3,(H,15,16) 1156.0;1044.0;1308.0;1156.0;708.0;808.0 2 79.0201:[C]([C])C(=[C])[C]=O;91.055:[C]=1[C]=C([C][C][C]1)[C];95.0852:[C]1[C][C][C]([C])[C]1[C];105.0449:[C]=1[C]=[C][C][C]C1[C]=O;107.0489:[C]=1[C]=[C][C][C]C1[C]=O;145.0649:[C]([C])[C]C1=[C][C]=C([C][C]1)[C]=O 220.14632988 CNP0155028 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA MDSJNXFLUFOANP 141.330140412378 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0155028 0.7923097370141546
0.6656471868417814 InChI=1S/C9H20N2O4/c1-8(2)5-7(15-11(13)14)6-9(3,4)10(8)12/h7,12-14H,5-6H2,1-4H3 796.0;653.0;975.0;975.0;696.0;796.0 2 79.0201:[O]N([O])O[C];88.0749:C([C])([C])([C])[N][O];101.0956:[C]([C])([C][C]([C])[C])[O];105.0449:[C]([C])([C])ON([O])[O];107.0489:[C]([C])([C])ON([O])[O];145.0649:[C]([C]C([C])([C])[N])ON([O])[O] 220.14230712 CNP0344656 C9H20N2O4 79.0201:[CH3NO3+H]+H+;88.0749:[C4H9NO]+H+;101.0956:[C6H11O+H]+H+;105.0449:[C3H7NO3]+;107.0489:[C3H7NO3+H]+H+;145.0649:[C5H10N2O3-H]+ UHFFFAOYSA DNMFPCBQENDNGK 141.30771420448036 79.0201_195.5;88.0749_178.1;101.0956_204.1;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0344656 0.6908026615691408
0.6641727595482599 InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3 1044.0;1656.0;1244.0;1592.0;1244.0;1044.0 2 95.0852:[C]([C])C(=[C])[C][C][C];101.0956:[C]([C])[C]([C])[C]([C])[O];105.0449:C1([C])=[C]C([C]([C])[C]1)=O;107.0489:C1([C])=[C]C([C]([C])[C]1)=O;139.0759:[C]([C])[C]=[C]C([C]([C])[C][O])=O;145.0649:[C]([C]=[C][C])[C]1[C]=[C]C([C]1[C])=O 220.14632988 CNP0429904 C14H20O2 95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA IIQOUDJDCRTCJY 140.9947136319147 95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0429904 0.7953534480759116
0.6532954063806767 InChI=1S/C14H20O2/c1-10(2)5-4-6-11(3)13-9-12(15)7-8-14(13)16/h7-11H,4-6H2,1-3H3 1044.0;1144.0;1044.0;1291.0;1244.0;1044.0 2 79.0201:[C]=[C]C([C]=[C])=O;95.0852:[C][C][C][C]([C])[C]=[C];105.0449:[C](=[C])C(C(=[C])[C][C])=O;107.0489:[C](=[C])C(C(=[C])[C][C])=O;139.0759:[C]([C])[C]([C])C(=[C][C]=O)[C]=O;145.0649:[C]([C])[C]([C])C1=[C][C][C]=[C]C1=O 220.14632988 CNP0341258 C14H20O2 79.0201:[C5H3O]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA OSBHHXSYNQKADV 138.6856016231962 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0341258 0.8323230243967359
0.6084912709101505 InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3 1584.0;1684.0;1784.0;1168.0;2396.0;2032.0 2 91.055:c([C])([c][C])[c][c][C];95.0852:c([C])([c][C])[c][c][C];101.0956:[C]([C][c])C([C])([C])[O];107.0489:[C][C]c(c([C])[c][O])[c];139.0759:c([C])(c([C])[c][O])c([c][C])[O];145.0649:c1([C])c([C])c(c([C])c([C])[c]1)[O] 220.14632988 CNP0365760 C14H20O2 91.055:[C7H8-H]+;95.0852:[C7H8+2H]+H+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA SEBPXHSZHLFWRL 129.17430180040762 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0365760 0.6973459112677306
0.5973698653301204 InChI=1S/C14H20O2/c1-5-10(3)9-12-7-8-13(11(4)6-2)16-14(12)15/h6-8,10H,5,9H2,1-4H3 1256.0;808.0;796.0;1268.0;1256.0 2 79.0201:C([C])(=[C])c([c])o;95.0852:[C]([C])[C]([C])[C][c][c];107.0489:[C]([C])([C])[C]c([c])c=O;139.0759:[C]([C])[C]([C])[C]c([c])c(=O)o;145.0649:[C]([C])=C([C])[c][c][c]c([C])c=O 220.14632988 CNP0433247 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H12-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H12O2-H]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA QPEYMRNCORLOQY 126.8133808315813 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 5 36 877 877_CNP0433247 0.730329085844433
0.5860833692046765 InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2 1920.0;696.0;1584.0;1144.0;908.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[C]1[C][C][C]([c])[C][C]1;101.0956:[C]1[C][C][C][C]([C]1)[O];139.0759:[c]([c])c([c])[C][C]O[C][C][O];145.0649:[c]1[c][c][c]c([c]1)[C]([C])[C]O[C] 220.14632988 CNP0144082 C14H20O2 91.055:[C7H6]+H+;95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA QZOQCWFGFMUAMB 124.41741341762558 91.055_564.7;95.0852_221.5;101.0956_204.1;139.0759_247.6;145.0649_564.7 5 36 877 877_CNP0144082 0.7599328023247259
0.579203237807669 InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3 808.0;696.0;1551.0;696.0;1072.0;808.0 2 79.0201:[C](=[C])[C]=[C][C]=O;91.055:[C]([C])[C]=[C][C]=[C][C];95.0852:[C]([C][C][C]=[C])=[C][C];101.0956:[C]([C])[C][C][C]([C])[O];107.0489:[C]([C])[C]=[C][C]=[C][C]=O;139.0759:[C]([C])=[C][C]=[C]C(=O)O[C][C] 220.14632988 CNP0279450 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA SWGHGMVUPRMHSQ 122.95685644336666 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0279450 0.7075056799218411
0.572086919161659 InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3 1784.0;1224.0;708.0;1672.0;808.0;708.0 2 79.0201:c([C])([c])[c][c][O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[c]([c][c][C])[c][C][C];105.0449:[c]1[c]c([C])[c]c([c]1)[O];107.0489:[c]1[c]c([C])[c]c([c]1)[O];139.0759:[C]([C])([C])C(=O)O[c][c][c][C] 220.14632988 CNP0130397 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H6]+H+;95.0852:[C7H9+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA HTPVUEJWIFHSCK 121.44616017468788 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0130397 0.6798446987611827
0.5660044501473115 InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3 1784.0;1572.0;708.0;1224.0;808.0;708.0 2 79.0201:[c]([c][c][C])[c][O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[C]([C])([C])[c][c][c][C];105.0449:[c]1[c]c([C])[c][c]c1[O];107.0489:[c]1[c]c([C])[c][c]c1[O];139.0759:[C]([C])[c][c]OC([C]([C])[C])=O 220.14632988 CNP0249209 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H6]+H+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA PASNZDGKKJGHIH 120.1549359193658 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0249209 0.683995298768138
0.5522464374447473 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-12(6-10)9(3)13(15)7-14(11)16/h10-11,14,16H,1,4-7H2,2-3H3 1420.0;696.0;1856.0;796.0;1156.0;1056.0 2 79.0201:[C]([C])C([C][C])=O;91.055:C(=[C])([C])[C][C][C][C];95.0852:[C][C][C]([C])C(=[C])[C];105.0449:C1([C])=[C][C][C][C]C1=O;107.0489:C1([C])=[C][C][C][C]C1=O;139.0759:C1([C])=[C][C]([C])[C]([C]C1=O)[O] 220.14632988 CNP0122358 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+ UHFFFAOYSA CJYUTPXYHGLSIV 117.23429963421968 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0122358 0.7416962051297196
0.5445513847157215 InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 696.0;1439.0;1291.0;1408.0 2 95.0852:C(=[C])([C])C([C])([C])[C];107.0489:C([C])([C]=[C][C]([C])[C])=O;139.0759:[C]([C]=C([C]=O)C([C])([C])[C])=O;145.0649:[C]1[C]=[C]C(C(=[C]1)C([C])([C])[C])=O 220.14632988 CNP0260127 C14H20O2 95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA RDQSIADLBQFVMY 115.60074610418718 95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 4 36 877 877_CNP0260127 0.7259547523653417
0.5079433666346403 InChI=1S/C14H20O2/c1-9-11-7-10-5-4-6-13(9,2)14(10,8-15)12(11)16-3/h8,10-12H,1,4-7H2,2-3H3 1392.0;1392.0;1156.0;1492.0 2 95.0852:[C]([C])[C]([C])C(=[C])[C];107.0489:[C](=[C])C([C])([C])[C][C]=O;139.0759:[C]1([C])[C][C][C]([C]1[C]=O)O[C];145.0649:C1(=[C])[C]2[C][C]C([C]=O)([C]2)[C]1[C] 220.14632988 CNP0294120 C14H20O2 95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA LWOXGOCDYCTVAW 107.82936892592916 95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 4 36 877 877_CNP0294120 0.6501684910216255
0.4984806243037237 InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3 708.0;2034.0;1068.0;1256.0;1056.0 2 91.055:[c]([c][c][C])[c][C][C];95.0852:[C](=[C])[C]([C])[C][C][C];105.0449:[c]1[c][c]oc1[C]([C])[C];107.0489:[c]1[c][c]oc1[C]([C])[C];139.0759:[c]1[c]c([C])oc1[C]([C])[C][O] 220.14632988 CNP0224907 C14H20O2 91.055:[C7H9-2H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA RZQBBGYIEUNQIV 105.82055928124026 91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0224907 0.6387515432485098
0.4980696685179568 InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3 1492.0;1656.0;1516.0;1539.0;1244.0;796.0 2 79.0201:[C][C]C([C]=O)=[C];91.055:[C]1[C][C]=[C][C][C]1[C];95.0852:[C]([C][C][C]([C])[C])[C];105.0449:[C]1[C][C][C]=C([C])C1=O;107.0489:[C]1[C][C]=[C][C]2C1([C])O2;139.0759:[C]([C][C]C([C])=O)C1([C])[C]O1 220.14632988 CNP0191968 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H12-H]+;105.0449:[C7H7O-2H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA XUPOXAWUFYMMTR 105.73331903764914 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0191968 0.6907366826962648
0.4854621500539083 InChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3 696.0;1244.0;696.0;1604.0;1868.0 2 91.055:[C](=[C][C][C][C]=[C])[C];95.0852:[C]=[C][C][C]C([C])=[C];101.0956:[C]([C])[C]([C][C])[C][O];107.0489:[C](=[C])[C][C][C][C]([C])[O];139.0759:[C]([C])=[C][C]1[C][C]([C])C(=O)O1 220.14632988 CNP0299433 C14H20O2 91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA TWYXTYZPUDIFIW 103.0569168066142 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0299433 0.6869660950511878
0.4730351831825782 InChI=1S/C14H20O2/c1-8(2)10-5-6-13-12(10)7-11(9(3)4)14(15)16-13/h10,12-13H,1,5-7H2,2-4H3 1256.0;696.0;1256.0;1044.0;1256.0 2 79.0201:[C]([C])=C([C])[C]=O;91.055:[C]1[C][C]([C]=[C])[C][C]1;95.0852:C(=[C])([C])[C]([C])[C][C];107.0489:[C]1[C][C]([C]=[C])[C][C]1[O];139.0759:C([C])([C])=C1[C][C][C]OC1=O 220.14632988 CNP0117815 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA KPBVZIKVRNUVCQ 100.41884318774402 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0117815 0.6613411956797397
0.4464075856622517 InChI=1S/C14H20O2/c1-10(13(15)16)11-6-8-14(2)7-4-3-5-12(14)9-11/h3,5,11-12H,1,4,6-9H2,2H3,(H,15,16) 1156.0;1392.0;1244.0;696.0;1156.0 2 79.0201:C(=[C])([C][C])[C]=O;91.055:[C]1[C]=[C][C][C]([C]1)[C];95.0852:[C]1[C]=[C][C][C]([C])[C]1;107.0489:[C][C][C]([C])C(=[C])[C]=O;139.0759:[C][C][C]([C][C])C(=[C])C(=O)[O] 220.14632988 CNP0143416 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+ UHFFFAOYSA KJSAXQYTHNRIBJ 94.76617160025243 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0143416 0.6640814654244233
0.4377358258505179 InChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3 1244.0;1144.0;1291.0;1044.0;1244.0 2 79.0201:[C][C][C]=[C][C]=O;91.055:[C]1[C]C([C])=[C][C][C]1;95.0852:[C]([C]=[C])[C]([C])[C][C];107.0489:[C]([C]=[C]C([C])=O)[C][C];139.0759:[C]([C]=[C]C([C])=O)[C][C][C]=O 220.14632988 CNP0159288 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;107.0489:[C7H9O-2H]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA DBDPAGHPZRJFOC 92.92527663164252 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0159288 0.7232014920697808
0.4320226849603952 InChI=1S/C14H20O2/c1-9-5-4-6-11-7-8-12(16)13(10(2)15)14(9,11)3/h6,9,13H,4-5,7-8H2,1-3H3 1592.0;1044.0;1244.0;1144.0;1408.0 2 79.0201:[C]([C][C]=[C])[C]=O;91.055:[C]1[C][C]=[C][C]([C])[C]1;95.0852:[C]1[C][C]=[C][C]([C])[C]1;107.0489:[C]1[C][C][C]([C])[C]C1=O;139.0759:[C]([C])C([C](C([C])=O)[C][C])=O 220.14632988 CNP0265088 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H9+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+ UHFFFAOYSA JCIKHRNWFTXWBE 91.71245564167974 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0265088 0.6654224033080144
0.4268408160145504 InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3 1539.0;1144.0;1044.0;1244.0;1044.0 2 79.0201:[C]([C])C(=[C])[C]=O;95.0852:[C]1[C][C][C][C]([C])[C]1;105.0449:[C]1[C]C([C]=[C][C]1[C])=O;107.0489:[C]1[C]C([C]=[C][C]1[C])=O;139.0759:C([C])(C(=[C][C][C])C([C])=O)=O 220.14632988 CNP0247922 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA XNORMQKITMTNGH 90.61241635582522 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0247922 0.715395473396167
0.4198335395386873 InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3 1592.0;1144.0;1308.0;1244.0;1044.0 2 79.0201:[C]([C])[C]=[C][C]=O;95.0852:[C]1[C][C][C][C]([C])[C]1;105.0449:[C]1[C]C([C]=[C][C]1[C])=O;107.0489:[C]1[C]C([C]=[C][C]1[C])=O;139.0759:[C]([C][C]C([C])=O)[C]=[C][C]=O 220.14632988 CNP0282359 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H10]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA QCJDBRHVNBUTLZ 89.12486823547479 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0282359 0.7108959723612699
0.4143354525057243 InChI=1S/C14H20O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,12H,4-7H2,1-3H3 1539.0;1144.0;1656.0;1244.0;1044.0 2 79.0201:C(=[C])([C])C([C])=O;95.0852:[C][C][C]C([C])([C])[C];105.0449:[C]1=[C][C]([C])[C][C]C1=O;107.0489:[C]1=[C][C]([C])[C][C]C1=O;139.0759:[C]([C])[C]([C])[C]=C([C]=O)[C]=O 220.14632988 CNP0277756 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA MFYFNUKUXIRYFV 87.95770021240921 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0277756 0.7085502873611261
0.4051295473615112 InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3 1516.0;1144.0;1044.0;1504.0;1404.0 2 79.0201:[C]([C])[C]=[C][C]=O;95.0852:[C]1([C][C][C])[C][C]1[C];105.0449:[C]1[C]C1([C])C(=[C])[C]=O;107.0489:[C]1[C]C1([C])C(=[C])[C]=O;139.0759:C=1([C][C]([C])[C])[C]OC([C]1)=O 220.14632988 CNP0152410 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA JYVVXGYNFYHSER 86.0034135590184 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0152410 0.6352769025707394
0.3938755881172805 InChI=1S/C14H20O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9H,8H2,1-5H3 1244.0;1539.0;1308.0;1244.0;796.0 2 79.0201:C([C])(=[C])C([C])=O;91.055:[C](=[C][C][C])[C]=[C][C];95.0852:[C]([C])=C([C])[C]([C])[C];105.0449:[C](=[C])[C]=C([C])C([C])=O;107.0489:[C](=[C]C([C])=O)[C]=[C][C] 220.14632988 CNP0220284 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H8O-H]+ UHFFFAOYSA KEIPKMLOEISKCN 83.61435327605109 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3 5 36 877 877_CNP0220284 0.7196357811934851
0.3881199460364092 InChI=1S/C14H20O2/c1-9-7-16-8-11(9)13-12(14(13,3)4)6-5-10(2)15/h7-8,12-13H,5-6H2,1-4H3 1044.0;1903.0;796.0;1244.0;1044.0 2 79.0201:[c]1[c]o[c]c1[C];91.055:[c]([c])[C]1[C]C1([C])[C];95.0852:[C]([C])[C]1[C]C1([C])[C];105.0449:c1([C])[c]o[c]c1[C][C];107.0489:c1([C])[c]o[c]c1[C][C] 220.14632988 CNP0260664 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+ UHFFFAOYSA YZGADWCWZVPJOQ 82.39250986965756 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3 5 36 877 877_CNP0260664 0.555912497770751
0.388091607089363 InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3 1244.0;696.0;796.0;1244.0 2 79.0201:[C]1[C][C][C]2[C]1O2;95.0852:[C][C][C]([C])C(=[C])[C];107.0489:[C]([C][C]([C])[C]=[C])[C]=O;139.0759:[C]1[C][C]([C])[C]2C1(C([C])=O)O2 220.14632988 CNP0156190 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H12-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA PVZOTDQMEIOVQO 82.38649390217626 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0156190 0.5941965660509322
0.3803653587514699 InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3 1392.0;1156.0;1144.0;1492.0 2 91.055:C1([C])=[C][C][C][C][C]1;95.0852:[C]1[C]C(=[C])[C][C][C]1;107.0489:[C](=[C])[C][C][C]C([C])=O;139.0759:[C](=[C])[C]([C][C]C([C])=O)[C][O] 220.14632988 CNP0142471 C14H20O2 91.055:[C7H8-H]+;95.0852:[C7H9+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA VKTCMILHNZQTDC 80.74631797476961 91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0142471 0.6380764332245273
0.3389583967651181 InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 1572.0;348.0;1584.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])[c][C][C]([C])[C];139.0759:[c]([c])[C]C([C])([C])OC([C])=O 220.14632988 CNP0002508 C14H20O2 91.055:[C7H7]+;95.0852:[C7H10]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA SHSGYHAHMQLYRB 71.95619121376829 91.055_564.7;95.0852_221.5;139.0759_247.6 3 36 877 877_CNP0002508 0.8132420636553153
0.338644595510739 InChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3 696.0;796.0;1539.0 2 95.0852:[C][C][C]1[C]C1([C])[C];107.0489:[C]1[C][C][C][C]([C])C1=O;139.0759:[C]1[C]C([C]C([C])([C])C1=O)=O 220.14632988 CNP0288190 C14H20O2 95.0852:[C7H12-H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA FKOKHQSDRFQWNI 71.88957553680406 95.0852_221.5;107.0489_434.3;139.0759_247.6 3 36 877 877_CNP0288190 0.524161189001963
0.3200881414479818 InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3 696.0;1172.0;796.0 2 91.055:[C](=[C])[C]=C([C])[C]=[C];95.0852:[C]([C])=C([C])[C]=[C][C];107.0489:[C](=[C])[C]=[C][C]=[C][C][O] 220.14632988 CNP0108803 C14H20O2 91.055:[C7H7]+;95.0852:[C7H8+2H]+H+;107.0489:[C7H8O-H]+ UHFFFAOYSA VDPMPASLASNGIB 67.95029635230128 91.055_564.7;95.0852_221.5;107.0489_434.3 3 36 877 877_CNP0108803 0.5213420148600616
0.3125789088840339 InChI=1S/C14H20O2/c1-12(2)5-4-6-13(3)11-10(16-11)9(15)8-7-14(8,12)13/h8,10-11H,4-7H2,1-3H3 1504.0;1392.0;1392.0;1492.0 2 79.0201:[C]1([C][C]1)C([C])=O;95.0852:[C]1[C][C]1C([C])([C])[C];107.0489:[C]1[C][C]1[C]([C])[C]2[C]O2;139.0759:[C]([C])[C]([C])[C]1[C](C([C])=O)O1 220.14632988 CNP0313145 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA VIYHCJCTDHYTAS 66.3561898796579 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0313145 0.5439050844761989
0.2965287642582873 InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3 1308.0;796.0;1516.0 2 95.0852:[C]1[C][C]([C])[C][C][C]1;107.0489:[C](=[C])[C]([C])[C]([C])[C]=O;139.0759:[C]1([C])[C]OC(C1([C])[C][C])=O 220.14632988 CNP0160772 C14H20O2 95.0852:[C7H12-H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA ZSRQNNNSHRCNQE 62.94896561048262 95.0852_221.5;107.0489_434.3;139.0759_247.6 3 36 877 877_CNP0160772 0.580207934187138
1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 348.0;348.0;448.0;360.0;1432.0;1256.0;348.0;448.0;1408.0;348.0;696.0;348.0;448.0 2 134.0812:[C](=[C])[C][C][C][C]c([c][c])o;135.0891:[C]([C])[C][C][c][c]c([c])O[C];140.0489:c1([C])[c]c([c]c(=O)o1)O[C];141.0586:c1([C])[c]c([c]c(=O)o1)O[C];142.0645:[C]([C])[c]oc([c][c]O[C])=O;153.0666:[C]([C])c1[c]c([c]c(=O)o1)O[C];153.1013:[C](=[C])[C][C][C][C]c([c])oc=O;154.0747:[C]([C])c1[c]c([c]c(=O)o1)O[C];166.0657:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];167.0597:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];168.0678:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];169.0753:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];193.0763:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O] 208.109944372 CNP0241112 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WQWQHCFZHDDBLY 819.8821753981374 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0241112 0.9793854282406277
0.9233919214405228 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 348.0;348.0;448.0;348.0;708.0;708.0;1044.0;1144.0;1244.0;696.0;908.0;696.0;448.0 2 134.0812:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;135.0891:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;140.0489:[C](=[C])[C]([C][C]=O)OC([C])=O;141.0586:[C](=[C])[C]([C][C]=O)OC([C])=O;142.0645:[C](=[C])[C]([C][C]=O)OC([C])=O;153.0666:[C]1[C]=[C]C([C][C]1OC([C])=O)=O;153.1013:[C]1[C]=C([C])C([C]C1([C]=[C])[O])=O;154.0747:C(=[C])([C])[C]([C][C]=O)OC([C])=O;166.0657:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;167.0597:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;168.0678:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;169.0753:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;193.0763:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GEACSAQGZQDKCB 757.0725772957218 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0418025 0.9715937137463839
0.8912537543340003 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 612.0;712.0;1144.0;348.0;696.0;696.0;348.0;448.0;1408.0;348.0;796.0;348.0;612.0 2 134.0812:[C]([C])=[C][C][C]1[C][C]=[C]C1=O;135.0891:[C]([C])=[C][C][C]1[C][C]=[C]C1=O;140.0489:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]([C])[C]([C][C]C(=O)[O])[C]=O;153.0666:[C]1=[C][C]([C]C(=O)[O])[C]([C])C1=O;153.1013:[C]([C])[C]=[C][C][C][C][C]C(=O)[O];154.0747:[C]1=[C][C]([C]C(=O)[O])[C]([C])C1=O;166.0657:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];167.0597:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];168.0678:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];169.0753:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O;193.0763:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O] 208.109944372 CNP0255727 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KJWUKJXAYNQYSS 730.7230669351173 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0255727 0.9567743462899073
0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c])[c][c];134.0812:[C]([C])=[C][c][c][c]c([c])O[C];135.0891:[C]([C])=[C][c][c][c]c([c])O[C];140.0489:[c]([c]c(c([c])O[C])O[C])[O];141.0586:[c]([c]c([c]O[C])O[C])O[C];142.0645:[c]([c]c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c([c]c1[O])O[C])O[C];153.1013:[C]([C])=[C][c]c([c][c]O[C])O[C];154.0747:[c]1[c]c(c([c]c1[O])O[C])O[C];166.0657:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0597:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0678:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.0753:[c]1[c]c(c([c]c1O[C])O[C])O[C];193.0763:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RKFAZBXYICVSKP 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0204500 0.99120115293112
0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c])[c][c];134.0812:[C]([C])=[C]c([c])[c][c][c]O[C];135.0891:[C]([C])=[C]c([c])[c][c][c]O[C];140.0489:c([c])(c(c([c])O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c(c([c]1)O[C])O[C])[O];153.1013:[C]([C])=[C][c][c]c([c]O[C])O[C];154.0747:[c]1[c]c(c(c([c]1)O[C])O[C])[O];166.0657:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0597:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0678:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.0753:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RRXOQHQFJOQLQR 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0214823 0.9980244062931113
0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c][c])[c];134.0812:[C]([C])=[C]c([c][c])[c][c]O[C];135.0891:[C]([C])=[C]c([c][c])[c][c]O[C];140.0489:[c]([c])c(c([c]O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c][c]c(c(c1[O])O[C])O[C];153.1013:[C]([C])=[C]c([c])c([c]O[C])O[C];154.0747:[c]1[c][c]c(c(c1[O])O[C])O[C];166.0657:[c]1[c][c]c(c(c1O[C])O[C])O[C];167.0597:[c]1[c][c]c(c(c1O[C])O[C])O[C];168.0678:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.0753:[c]1[c][c]c(c(c1O[C])O[C])O[C];193.0763:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BWDCJRUCCWZCIY 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0265837 0.9964157876433972
0.8871748439470546 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 348.0;348.0;448.0;1584.0;360.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C](=[C])[C]c([c])[c][c];134.0812:[C](=[C])[C][c][c][c]c([c])O[C];135.0891:[C](=[C])[C][c][c][c]c([c])O[C];140.0489:[c]([c]c(c([c])O[C])O[C])[O];141.0586:[c]([c]c([c]O[C])O[C])O[C];142.0645:[c]([c]c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c([c]c1[O])O[C])O[C];153.1013:[C](=[C])[C][c]c([c][c]O[C])O[C];154.0747:[c]1[c]c(c([c]c1[O])O[C])O[C];166.0657:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0597:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0678:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.0753:[c]1[c]c(c([c]c1O[C])O[C])O[C];193.0763:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AUNAUZZQBAIQFJ 727.3788410138142 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0143891 0.9904862896640145
0.8871748439470546 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 348.0;348.0;448.0;1584.0;360.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C](=[C])[C]c([c])[c][c];134.0812:[C](=[C])[C]c([c])[c][c][c]O[C];135.0891:[C](=[C])[C]c([c])[c][c][c]O[C];140.0489:c([c])(c(c([c])O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c(c([c]1)O[C])O[C])[O];153.1013:[C](=[C])[C][c][c]c([c]O[C])O[C];154.0747:[c]1[c]c(c(c([c]1)O[C])O[C])[O];166.0657:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0597:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0678:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.0753:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0286854 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BPLQKQKXWHCZSS 727.3788410138142 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0286854 1.0
0.8843766826441645 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 612.0;712.0;1156.0;348.0;1056.0;1156.0;348.0;448.0;1408.0;348.0;696.0;348.0;612.0 2 134.0812:[C]([C]=C([C])[C])[C]([C]=[C])[C]=O;135.0891:[C]([C]=C([C])[C])[C]([C]=[C])[C]=O;140.0489:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];141.0586:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];142.0645:[C](=[C][C]([C])C(=O)O[C])[C][O];153.0666:[C]1=[C]C(=[C][C]([C])C(=O)O1)[C][O];153.1013:[C]([C]=C([C])[C])[C]C(=O)O[C]=[C];154.0747:[C]1=[C]C(=[C][C]([C])C(=O)O1)[C][O];166.0657:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];167.0597:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];168.0678:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];169.0753:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O];193.0763:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O] 208.109944372 CNP0225583 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GBGOKTDQCPDZMS 725.0846784376857 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0225583 0.9068119510123195
0.8760505085263075 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 348.0;348.0;448.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;708.0;1224.0;808.0;448.0 2 134.0812:[C]([C])=[C]c([c][c])c([c])O[C];135.0891:[C]([C])=[C]c([c][c])c([c])O[C];140.0489:c([c][c]O[C])([c][c]O[C])[O];141.0586:c([c][c]O[C])([c][c]O[C])[O];142.0645:c([c][c]O[C])([c][c]O[C])[O];153.0666:c1([c]c([c]c([c]1)O[C])O[C])[O];153.1013:[C]([C])=[C][c]c([c][c]O[C])O[C];154.0747:c1([c]c([c]c([c]1)O[C])O[C])[O];166.0657:c1([c]c([c]c([c]1)O[C])O[C])O[C];167.0597:c1([c]c([c]c([c]1)O[C])O[C])O[C];168.0678:c1([c]c([c]c([c]1)O[C])O[C])O[C];169.0753:c1([c]c([c]c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YBMDBMYALSGVCL 718.2581966891935 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0238736 0.9576612812459699
0.8758388038219885 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 448.0;696.0;696.0;1451.0;348.0;1768.0;1156.0;1056.0;1044.0;1144.0;1244.0;448.0;1156.0;696.0;348.0 2 91.0546:[C]1[C]=[C]C(=[C][C]1)[C];114.0924:[C]([C])[C][C][C]([C][C])[O];134.0812:[C]1[C]=[C][C]=C([C]1)[C]([C][C])[O];135.0891:[C]1[C]=[C][C]=C([C]1)[C]([C][C])[O];140.0489:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];141.0586:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];142.0645:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];153.0666:[C]1[C]=[C]C2=C([C]1)[C]([O])OC2=O;153.1013:[C]1[C]=[C][C]=C([C]1)C([C][C])([O])[O];154.0747:[C]([C])[C][C]C1([C]=[C]C(=O)O1)[O];166.0657:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;167.0597:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;168.0678:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];169.0753:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];193.0763:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 91.0546:[C7H6]+H+;114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JGIFAEPLZJPSHA 718.0846237756745 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0337689 0.9487733393288317
0.8751054930168848 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 612.0;696.0;696.0;1156.0;348.0;1156.0;1056.0;348.0;448.0;1244.0;1044.0;972.0;1044.0;612.0 2 91.0546:[C]([C])[C]=C([C])[c][c];134.0812:C([C])(=[C])[c]c([c][c][C])[C][O];135.0891:C([C])(=[C])[c]c([c][c][C])[C][O];140.0489:c1([C])[c]c([C][O])[c]oc1=O;141.0586:c1([C])[c]c([C][O])[c]oc1=O;142.0645:C([C])(=[C])c([c][C][O])oc=O;153.0666:[C]([C])=C([C])c([c][C][O])oc=O;153.1013:[C]([C])[C]=C([C])c(c([c])[C][O])o;154.0747:[C]([C])=C([C])c([c][C][O])oc=O;166.0657:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];167.0597:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];168.0678:[C]([C])[C]=C([C])c([c][C][O])oc=O;169.0753:[C]([C])[C]=C([C])c([c][C][O])oc=O;193.0763:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O] 208.109944372 CNP0431198 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LQZCOANANYLYJD 717.483395317543 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0431198 0.9170948140272905
0.8691024735933242 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 448.0;696.0;696.0;348.0;2032.0;1156.0;1056.0;808.0;1144.0;1244.0;448.0;1060.0;1044.0;348.0 2 114.0924:[C]([C])[C][C][C][C][C][O];134.0812:[C]1=[C][C][C](C(=[C]1)[C][C][C])[O];135.0891:[C]1=[C][C][C](C(=[C]1)[C][C][C])[O];140.0489:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];141.0586:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];142.0645:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];153.0666:[C]1=[C][C][C](C2=C1C(=O)O[C]2)[O];153.1013:[C]([C])[C][C][C]1[C]=C([C])C(=O)O1;154.0747:[C]([C])[C][C]1C(=[C]C(=O)O1)[C][O];166.0657:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];167.0597:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];168.0678:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];169.0753:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];193.0763:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1 208.109944372 CNP0203151 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BPZGLXVGANTPTC 712.5616266935968 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0203151 0.950510272373914
0.8666847371860689 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 448.0;1044.0;960.0;1516.0;348.0;808.0;1156.0;1056.0;808.0;1044.0;1044.0;708.0;696.0;808.0;348.0 2 91.0546:[C]([C]=[C][C][C][C])=[C];114.0924:[C]([C])[C][C][C][C]1[C]O1;134.0812:[C]([C]=[C][C]1[C]([C][C][C])O1)=[C];135.0891:[C]([C]=[C][C]1[C]([C][C][C])O1)=[C];140.0489:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];141.0586:[C]([C])[C]([C][C]1[C]O1)O[C]=O;142.0645:[C]([C])[C]([C][C]1[C]O1)O[C]=O;153.0666:[C]([C]=[C][C]1[C]([C])O1)=[C]C(=O)[O];153.1013:[C]([C])[C][C]OC([C]=[C][C]=[C])=O;154.0747:[C]([C]=[C][C]1[C]([C])O1)=[C]C(=O)[O];166.0657:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;167.0597:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;168.0678:[C]([C])[C]([C][C]1[C]O1)OC([C]=[C])=O;169.0753:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O;193.0763:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2 208.109944372 CNP0302876 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 710.5793677084771 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0302876 0.9232880912477267
0.8663604952414409 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 712.0;612.0;612.0;1244.0;712.0;796.0;696.0;448.0;348.0;348.0;1044.0;696.0;448.0;1144.0 2 91.0546:[C](=[C])[C]=[C][C][C][C];134.0812:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];135.0891:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];140.0489:[C]1[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]1[C][C]([C]C(=O)[O])[C]C1=O;153.0666:[C](=[C])[C][C]([C][C]C(=O)[O])[C]=O;153.1013:[C](=[C])[C]=[C][C][C][C][C]C(=O)[O];154.0747:[C]1[C][C]([C]C(=O)[O])[C]([C])C1=O;166.0657:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;167.0597:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];168.0678:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];169.0753:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];193.0763:[C]([C])=[C][C][C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA GZTJZQTVWWHUNH 710.3135275175603 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0337423 0.9425834208953636
0.8649081433944853 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 348.0;348.0;448.0;1684.0;348.0;1572.0;1324.0;1672.0;1572.0;1572.0;1672.0;1224.0;1572.0;448.0 2 91.0546:[C]([C])=[C][C][C][c][c];134.0812:[C]([C])=[C][C]([C]c([c][c])[c])[O];135.0891:[C]([C])=[C][C]([C][c][c][c][c])[O];140.0489:c([c])([C][C][O])c([C][O])[c][O];141.0586:c([c])([C][C][O])c([C][O])[c][O];142.0645:c([c])([C][C][O])c([C][O])[c][O];153.0666:[C](=[C])[C]([C][c]c([C][O])[c][O])[O];153.1013:[C]([C])=[C][C]([C]c([c])[c][C][O])[O];154.0747:[C](=[C])[C]([C][c]c([C][O])[c][O])[O];166.0657:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];167.0597:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];168.0678:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];169.0753:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];193.0763:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O] 208.109944372 CNP0132935 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OUIAYMYHBTUCQR 709.1227701258348 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0132935 0.93327813143608
0.8395852665041127 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 448.0;1044.0;1144.0;348.0;2032.0;1156.0;1056.0;808.0;1144.0;1244.0;448.0;696.0;1044.0;348.0 2 114.0924:[C]([C])[C][C][C]([C][C])[O];134.0812:[C]([C])[C]C=1[C][C]([C]=[C][C]1)[O];135.0891:[C]([C])[C]C=1[C][C]([C]=[C][C]1)[O];140.0489:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];141.0586:[C]([C]C1=[C]C(=O)O[C]1[C])[O];142.0645:[C]([C]C1=[C]C(=O)O[C]1[C])[O];153.0666:[C]1=[C][C]([C]C2=C1C(=O)O[C]2)[O];153.1013:[C]([C])[C][C][C]1C([C])=[C]C(=O)O1;154.0747:[C]([C])[C]1C([C][C][O])=[C]C(=O)O1;166.0657:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];167.0597:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];168.0678:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;169.0753:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;193.0763:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0085940 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KJURTCMSBATNFW 688.3609947336168 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0085940 0.9381597367710959
0.8207640185179493 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 612.0;712.0;1508.0;1420.0;348.0;1156.0;1056.0;348.0;448.0;1936.0;1060.0;1060.0;1160.0;612.0 2 91.0546:[C]([C])=C([C])[c][c][c];134.0812:[c]([c][c][C]([C])[O])[c]C([C])=[C];135.0891:[c]([c][c][C]([C])[O])[c]C([C])=[C];140.0489:[c]1[c]c([C]([C])[O])c(=O)o[c]1;141.0586:[c]1[c]c([C]([C])[O])c(=O)o[c]1;142.0645:[C]([C])[c]oc([c][C]([C])[O])=O;153.0666:[c]1[c]c([C]([C])[O])c(=O)oc1[C];153.1013:[C]([C])[C]=C([C])c([c][c])oc=O;154.0747:[c]1[c]c([C]([C])[O])c(=O)oc1[C];166.0657:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];167.0597:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];168.0678:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];169.0753:C([C])(=[C])c([c])oc([c][C]([C])[O])=O;193.0763:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1 208.109944372 CNP0071837 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA VSEOEXSPCMUHTQ 672.9297889910134 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0071837 0.8926188055155012
0.8167752294117091 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 908.0;1224.0;348.0;1224.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;1684.0;1324.0;808.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;115.0545:[c]1[c][c]c([C])c([c]1)[C][C];134.0812:[c]1[c][c]c([C])c([c]1)[C]([C])[O];135.0891:[c]1[c][c]c([C])c([c]1)[C]([C])[O];140.0489:[c]([c])[c][C]([C]C(=O)O[C])[O];141.0586:[C]([C])OC([C][C]([c][c])[O])=O;142.0645:[C]([C])OC([C][C]([c][c])[O])=O;153.0666:[c]([c])[c][c][C]([C]C(=O)O[C])[O];153.1013:[C]([C])OC([C][C][c]c([C])[c])=O;154.0747:[C]([C])OC([C][C]([c][c][c])[O])=O;166.0657:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];167.0597:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];168.0678:[C]([C])OC([C][C]([c][c][c][c])[O])=O;169.0753:[C]([C])OC([C][C]([c]c([C])[c])[O])=O;193.0763:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O] 208.109944372 CNP0296270 C12H16O3 91.0546:[C7H7]+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 669.6594519013848 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0296270 0.8918481729724463
0.8148520938853171 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 612.0;712.0;1508.0;348.0;1156.0;1056.0;348.0;448.0;1772.0;1060.0;972.0;1160.0;612.0 2 134.0812:C([C])(=[C])[c][c]c([c][C])O[C];135.0891:C([C])(=[C])[c][c]c([c][C])O[C];140.0489:c1([C])c([c][c]oc1=O)O[C];141.0586:c1([C])c([c][c]oc1=O)O[C];142.0645:[C]([C])c([c][c]O[C])oc=O;153.0666:c1([C])c([c]c([C])oc1=O)O[C];153.1013:[C]([C])[C]=C([C])c([c][c]O[C])o;154.0747:c1([C])c([c]c([C])oc1=O)O[C];166.0657:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];167.0597:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];168.0678:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];169.0753:[C]([C])=C([C])c([c][c]O[C])oc=O;193.0763:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0210139 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KZSUTXHYJQMHKM 668.082707362421 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0210139 0.8948771993201072
0.8124777656802472 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1324.0;1224.0;348.0;1224.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;908.0;1324.0;1572.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;115.0545:[c]1[c]c([C])[c][c]c1[C][C];134.0812:[c]1[c]c([C])[c][c]c1[C]([C])[O];135.0891:[c]1[c]c([C])[c][c]c1[C]([C])[O];140.0489:c([c])([c])C([C])([C]O[C]=O)[O];141.0586:C([C])(=O)O[C]C([C])([c][c])[O];142.0645:C([C])(=O)O[C]C([C])([c][c])[O];153.0666:[c]([c])c([c])C([C])([C]O[C]=O)[O];153.1013:[c]1[c][c][c][c]c1C([C])([C][O])[O];154.0747:C([C])(=O)O[C]C([C])(c([c])[c])[O];166.0657:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];167.0597:[c]([c])c([c])C([C])([C]OC([C])=O)[O];168.0678:[c]([c])c([c])C([C])([C]OC([C])=O)[O];169.0753:[c]([c])c([c])C([C])([C]OC([C])=O)[O];193.0763:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 91.0546:[C7H7]+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QRGXNNLNKJPFIX 666.1360379885392 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0236641 0.9024794836318865
0.8066517365686705 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1324.0;1224.0;1224.0;808.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;908.0;1324.0;1572.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;115.0545:[c]1[c]c([C])[c][c]c1[C][C];134.0812:[c]1[c]c([C])[c]c(c1[C][C])[O];135.0891:[c]1[c]c([C])[c]c(c1[C][C])[O];140.0489:[C]([C]OC([C])=O)c([c])[c][O];141.0586:[C]([C])([C]OC([C])=O)[c][c][O];142.0645:[C]([C])([C]OC([C])=O)[c][c][O];153.0666:[C]([C]OC([C])=O)c([c])c([c])[O];153.1013:[c]1[c][c][c]c(c1[C]([C])[C][O])[O];154.0747:[C]([C])([C]OC([C])=O)c([c])[c][O];166.0657:[c]([c])c([C][C]OC([C])=O)c([c])[O];167.0597:[C]([C])([C]OC([C])=O)c([c])c([c])[O];168.0678:[C]([C])([C]OC([C])=O)c([c])c([c])[O];169.0753:[C]([C])([C]OC([C])=O)c([c])c([c])[O];193.0763:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O] 208.109944372 CNP0134357 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FUTSRKUYVFCLHC 661.3593805666069 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0134357 0.9040909079870288
0.8064974841178 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 796.0;696.0;696.0;908.0;348.0;1068.0;1056.0;1044.0;1144.0;1244.0;1044.0;808.0;1044.0;1044.0 2 91.0546:[C]([C])[C][C]=[C][C]=[C];134.0812:[C]([C]=[C])=[C][C][C][C]=[C][C]=O;135.0891:[C]([C]=[C][C][O])=[C][C][C][C]=[C];140.0489:[C]([C]=[C][C][O])=[C][C]O[C]=O;141.0586:[C]([C]=[C][C][O])=[C][C]O[C]=O;142.0645:[C]([C]=[C][C][O])=[C][C]O[C]=O;153.0666:[C]([C]=[C][C]([C])[O])=[C][C]O[C]=O;153.1013:[C]([C])[C]([C]=[C][C]=[C][C]([C])[O])[O];154.0747:[C]([C]=[C][C]([C])[O])=[C][C]O[C]=O;166.0657:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;167.0597:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];168.0678:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];169.0753:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];193.0763:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1 208.109944372 CNP0278823 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BYYWZVWSGWORCW 661.2329117316266 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0278823 0.8714189028691677
0.8063230843603825 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 448.0;1572.0;1672.0;1156.0;348.0;1320.0;1420.0;696.0;696.0;796.0;908.0;696.0;960.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[c][c]c([c][c]c=O)[C]([C])[C];135.0891:[c][c]c([c][c]c=O)[C]([C])[C];140.0489:c([c])(c(c([c])O[C])=O)O[C];141.0586:c([c])(c(c([c])O[C])=O)O[C];142.0645:c([c])(c(c([c])O[C])=O)O[C];153.0666:[c]1[c][c][c]c(c(c1[O])=O)O[C];153.1013:[C]([C])([C])c([c])[c]c(c=O)O[C];154.0747:[c]([c])c(c(c([c])O[C])=O)O[C];166.0657:[c]1[c][c][c]c(c(c1O[C])=O)O[C];167.0597:[c]1[c][c][c]c(c(c1O[C])=O)O[C];168.0678:[C]([C])[c][c]c(c([c]O[C])=O)O[C];169.0753:[C]([C])[c][c]c(c([c]O[C])=O)O[C];193.0763:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C] 208.109944372 CNP0234020 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JPBHGQAHCMRPCG 661.0899244791262 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0234020 0.9064794560596795
0.8022976663608233 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 696.0;796.0;1256.0;1520.0;348.0;1420.0;1651.0;808.0;796.0;1656.0;1756.0;696.0;708.0;796.0;696.0 2 91.0546:[C]1[C][C]([C])[C][c][c]1;114.0924:[C]([C])[C]([C][C][c]o)[C];134.0812:[C]([C])[C]1[C][C]c(c([C]1)[c])o;135.0891:[C]([C])[C]1[C][C][c]c([C]1)c=O;140.0489:c1([C][O])[c]oc([C])[c]c1=O;141.0586:[C]([C])[c]o[c]c([C][O])c=O;142.0645:[C]([C])[c]o[c]c([C][O])c=O;153.0666:c1([C][O])[c]oc([C])c([C])c1=O;153.1013:[C]([C])[C]1[C][C]c(c([C]1)c=O)o;154.0747:c1([C][O])[c]oc([C])c([C])c1=O;166.0657:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;167.0597:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;168.0678:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;169.0753:[C]1[C][C][C]c(c1o)c([c][C][O])=O;193.0763:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O 208.109944372 CNP0342117 C12H16O3 91.0546:[C7H9-2H]+;114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CVHITWPBDVBDIQ 657.7895560127608 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0342117 0.8570265327568312
0.8015453601704507 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 796.0;696.0;696.0;1539.0;348.0;448.0;348.0;1492.0;1392.0;1392.0;1044.0;1256.0;1044.0;1308.0 2 91.0546:C1([C])=[C][C][C][C][C]1;134.0812:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;135.0891:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;140.0489:[C]([C]C(=O)[O])[C]([C])[C][C]=O;141.0586:[C]([C]C(=O)[O])[C]([C])[C][C]=O;142.0645:[C]([C]C(=O)[O])[C]([C])[C][C]=O;153.0666:[C]([C]C(=O)[O])[C]1[C][C][C]1[C]=O;153.1013:[C]([C][C]=O)C1([C])[C][C][C]1[C]=O;154.0747:[C]([C]C(=O)[O])[C]1[C][C][C]1[C]=O;166.0657:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;167.0597:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;168.0678:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;169.0753:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;193.0763:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O 208.109944372 CNP0072811 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA ONBITTFKDNJNTM 657.1727535768327 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0072811 0.9250273724304029
0.7967648342141084 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 696.0;796.0;1144.0;348.0;696.0;796.0;960.0;1060.0;1592.0;696.0;696.0;796.0;696.0 2 134.0812:[C]1[C][C]2[C]([C][C][C]=[C]2)C1=O;135.0891:[C]1[C][C]2[C]([C][C][C]=[C]2)C1=O;140.0489:[C]1[C][C]([C]C1=O)[C]C(=O)[O];141.0586:[C]1[C][C]([C]C1=O)[C]C(=O)[O];142.0645:[C]([C][C]C(=[C])C(=O)[O])[C]=O;153.0666:[C]1[C][C]([C]C1=O)C(=[C])C(=O)[O];153.1013:[C]([C])[C]1[C][C][C]C(=[C]1)C(=O)[O];154.0747:[C]1[C][C]([C]C1=O)C(=[C])C(=O)[O];166.0657:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];167.0597:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];168.0678:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];169.0753:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O];193.0763:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O 208.109944372 CNP0276170 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA ONMAUQRMJXNSCG 653.2532855561994 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0276170 0.9357184818829918
0.7965058807928338 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[c]([c])c([C]([C])[C])[c];134.0812:[c]1[c]c([C])[c]c(c1[C][C])[O];135.0891:[c]1[c]c([C])[c]c(c1[C][C])[O];140.0489:c([C])([c])c([c][O])OC([C])=O;141.0586:c([C])([c])c([c][O])OC([C])=O;142.0645:c([C])([c])c([c][O])OC([C])=O;153.0666:[c]1[c][c]c(c([c]1)[O])OC([C])=O;153.1013:[c]1[c]c([C])c(c(c1[C][C])[O])[O];154.0747:[c][c]c([C])c([c][O])OC([C])=O;166.0657:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;167.0597:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;168.0678:[C]([C])([C])c([c])c([c]OC([C])=O)[O];169.0753:[C]([C])([C])c([c])c([c]OC([C])=O)[O];193.0763:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O 208.109944372 CNP0222629 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IBNFOXCGDBXGSV 653.0409742618381 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0222629 0.9364031020486031
0.7965058807928338 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])c1[c][c]c([C])[c]c1[O];135.0891:[C]([C])c1[c][c]c([C])[c]c1[O];140.0489:c([C])([c][c][O])[c]OC([C])=O;141.0586:c([C])([c][c][O])[c]OC([C])=O;142.0645:c([C])([c][c][O])[c]OC([C])=O;153.0666:[c]1[c]c([c][c]c1OC([C])=O)[O];153.1013:[C]([C])c1[c]c(c([C])[c]c1[O])[O];154.0747:c([C])([c][c][O])c([c])OC([C])=O;166.0657:c1([C])[c]c([c][c]c1OC([C])=O)[O];167.0597:c1([C])[c]c([c][c]c1OC([C])=O)[O];168.0678:[C]([C])([C])c([c][c]OC([C])=O)[c][O];169.0753:[C]([C])([C])c([c][c]OC([C])=O)[c][O];193.0763:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O 208.109944372 CNP0245370 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CWCSFUVEQALPSV 653.0409742618381 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0245370 0.9376027906604116
0.7962786999631167 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1784.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])c1[c]c(c([C])[c][c]1)[O];135.0891:[C]([C])c1[c]c(c([C])[c][c]1)[O];140.0489:c([C])([c][c]OC([C])=O)[c][O];141.0586:c([C])([c][c]OC([C])=O)[c][O];142.0645:c([C])([c][c]OC([C])=O)[c][O];153.0666:[c]1[c]c([c][c]c1[O])OC([C])=O;153.1013:[C]([C])c1[c]c(c([C])[c]c1[O])[O];154.0747:c([C])([c][c]OC([C])=O)c([c])[O];166.0657:c1([C])[c]c([c][c]c1[O])OC([C])=O;167.0597:c1([C])[c]c([c][c]c1[O])OC([C])=O;168.0678:[C]([C])([C])c([c][c][O])[c]OC([C])=O;169.0753:[C]([C])([C])c([c][c][O])[c]OC([C])=O;193.0763:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O] 208.109944372 CNP0340243 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GVKOUUKWAMUVSI 652.8547127489609 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0340243 0.9345847363114909
0.792446357695006 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 612.0;712.0;1244.0;348.0;696.0;696.0;348.0;448.0;1244.0;348.0;696.0;348.0;612.0 2 91.0546:[C]([C])[C]=[C][C][C]=[C];134.0812:[C]([C])=[C][C]C1=[C][C][C]C1=O;135.0891:[C]([C])=[C][C]C1=[C][C][C]C1=O;140.0489:[C]1[C]C([C]C(=O)[O])=[C]C1=O;141.0586:[C]1[C]C([C]C(=O)[O])=[C]C1=O;142.0645:[C]([C]C(=O)[O])=C([C])C([C])=O;153.0666:[C]1[C]C([C]C(=O)[O])=C([C])C1=O;153.1013:[C]([C])[C]=[C][C][C]=[C][C]C(=O)[O];154.0747:[C]1[C]C([C]C(=O)[O])=C([C])C1=O;166.0657:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];167.0597:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];168.0678:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];193.0763:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0107902 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QAAHGFINENUHAR 649.712643633312 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0107902 0.9311954989088054
0.7912200483289826 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 696.0;696.0;696.0;348.0;708.0;708.0;1656.0;1756.0;1856.0;1044.0;908.0;1044.0;696.0 2 134.0812:[C]1=[C][C][C]2C([C]1C2([C])[C])=O;135.0891:[C]1=[C][C][C]2C([C]1C2([C])[C])=O;140.0489:C([C])(=O)O[C]([C])[C]C([C])=O;141.0586:C([C])(=O)O[C]([C])[C]C([C])=O;142.0645:C([C])(=O)O[C]([C])[C]C([C])=O;153.0666:[C]1([C]O[C]=O)C([C]C1([C])[C])=O;153.1013:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)[O];154.0747:[C]1([C]O[C]=O)C([C]C1([C])[C])=O;166.0657:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;167.0597:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;168.0678:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;169.0753:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;193.0763:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O 208.109944372 CNP0107815 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KGXJGLWCNAGVOS 648.7072144425857 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0107815 0.8998455458908264
0.7890685665454349 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 448.0;796.0;1144.0;696.0;348.0;696.0;796.0;896.0;796.0;960.0;348.0 2 140.0489:[C]([C])([C])C([C]([C]=O)[C]=O)=O;141.0586:[C]([C])([C])C([C]([C]=O)[C]=O)=O;142.0645:[C]([C])([C])C([C]([C]=O)[C]=O)=O;153.0666:[C]1=[C]C([C]([C]=O)C([C]1[C])=O)=O;153.1013:[C]([C])([C])C([C]C([C]([C])[C])=O)=O;154.0747:[C]([C])([C])C([C](C([C])=O)[C]=O)=O;166.0657:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;167.0597:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;168.0678:[C]=[C]C([C](C([C]([C])[C])=O)[C]=O)=O;169.0753:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O;193.0763:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KGJFFBOOYRBYNK 646.9432528775611 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0191456 0.8802808200463461
0.7823370420504662 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 448.0;1244.0;1508.0;348.0;1156.0;1056.0;1044.0;1144.0;1244.0;796.0;960.0;696.0;348.0 2 134.0812:[C]([C])[C]1C([C])=C([C])C([C]1)=O;135.0891:[C]([C])[C]1C([C])=C([C])C([C]1)=O;140.0489:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;141.0586:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;142.0645:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;153.0666:[C]([C])[C][C]1[C]([C]C(=O)O1)[C]=O;153.1013:[C]([C])[C]C1([C][C])[C][C]C(=O)O1;154.0747:[C]([C])[C][C]1[C]([C]C(=O)O1)[C]=O;166.0657:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;167.0597:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;168.0678:C1([C])=C([C])C([C])([C]C1=O)O[C]=O;169.0753:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O;193.0763:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O 208.109944372 CNP0122661 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QKLQQLIQCZVCLR 641.4241959308803 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0122661 0.8990293269030839
0.7819477793222405 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 796.0;696.0;696.0;1903.0;796.0;1604.0;796.0;708.0;708.0;808.0;796.0;696.0;696.0;1072.0 2 91.0546:[C]([C])[C]1[C][C][C][C]1;134.0812:[C](=[C][C][C])[C][C]([C])C([C])=O;135.0891:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];140.0489:[C]1[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]1[C][C]([C]C(=O)[O])[C]C1=O;153.0666:[C]1[C][C]([C]C(=O)O[C])[C]C1=O;153.1013:[C]1=[C][C][C]OC([C][C][C][C]1)=O;154.0747:[C]1[C][C]([C]C(=O)O[C])[C]C1=O;166.0657:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];167.0597:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;168.0678:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;169.0753:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;193.0763:[C](=[C])[C][C]1[C]([C][C]C1=O)[C]C(=O)O[C] 208.109944372 CNP0274371 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA DINQMNROFIPFOH 641.1050463584612 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0274371 0.9030459563133163
0.7789656593130263 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 696.0;796.0;1144.0;348.0;1408.0;1056.0;1156.0;1392.0;1492.0;1592.0;1144.0;696.0;1244.0;696.0 2 114.0924:[C]([C])([C])[C]([C])[C]([C])[O];134.0812:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];135.0891:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];140.0489:[C](=[C]C([C]=[C][C][O])=O)[C][O];141.0586:[C](=[C]C([C]=[C][C][O])=O)[C][O];142.0645:[C](=[C]C([C]=[C][C][O])=O)[C][O];153.0666:[C]1=[C]C(C(=[C][C][O])[C][C]1[O])=O;153.1013:[C]1([C])[C][C]([C]=C([C]=O)[C]1[C])[O];154.0747:[C]1=[C]C(C(=[C][C][O])[C][C]1[O])=O;166.0657:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;167.0597:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;168.0678:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;169.0753:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O];193.0763:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O 208.109944372 CNP0080116 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MPVZRKBKGSHLGP 638.6600593180084 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0080116 0.9096006933001384
0.7752564595022472 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 448.0;1572.0;1672.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])[C]c([c])[c][c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];140.0489:C([C])(=O)Oc([c])c([c])O[C];141.0586:C([C])(=O)Oc([c])c([c])O[C];142.0645:C([C])(=O)Oc([c])c([c])O[C];153.0666:[c]1[c][c][c]c(c1O[C]=O)O[C];153.1013:[C]([C])c1[c][c]c(c([c]1)O[C])[O];154.0747:[c]([c])c(c([c])O[C])OC([C])=O;166.0657:[c]1[c][c][c]c(c1OC([C])=O)O[C];167.0597:[c]1[c][c][c]c(c1OC([C])=O)O[C];168.0678:[C]([C])[c][c]c([c]OC([C])=O)O[C];169.0753:[C]([C])[c][c]c([c]OC([C])=O)O[C];193.0763:[C]([C])c1[c][c]c(c([c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
0.7750433871056618 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 896.0;960.0;1060.0;1168.0;348.0;1156.0;1056.0;1044.0;960.0;960.0;796.0;1156.0;696.0;796.0 2 91.0546:C([C])(=[C][C][C])[c][c];134.0812:[C]([C])[c][c][c]c(C([C])=[C])o;135.0891:[C]([C])[c][c][c]c(C([C])=[C])o;140.0489:[C](=[C][C]([C])[O])c([c])oc=O;141.0586:C([C])(=[C][C]([C])[O])[c]oc=O;142.0645:C([C])(=[C][C]([C])[O])[c]oc=O;153.0666:C([C])(=[C][C]([C])[O])c([c])oc=O;153.1013:[c]([c][c])c(C([C])=[C][C]([C])[O])o;154.0747:C([C])(=[C][C]([C])[O])c([c])oc=O;166.0657:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];167.0597:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];168.0678:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;169.0753:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;193.0763:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O] 208.109944372 CNP0131674 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GCFLNLMFXNZUSH 635.4442582481307 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0131674 0.8662702801545602
0.7742397895119132 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 896.0;1044.0;1144.0;348.0;1903.0;696.0;796.0;960.0;1060.0;448.0;796.0;1044.0;796.0 2 114.0924:[C]([C])[C]([C])[C][C][C][O];134.0812:[C]([C])C1=C([C])C(C(=[C])[C]1)=O;135.0891:[C]([C])C1=C([C])C(C(=[C])[C]1)=O;140.0489:[C]([C])C(C(=[C])[C]C(=O)[O])=O;141.0586:[C]([C])C(C(=[C])[C]C(=O)[O])=O;153.0666:C1([C])=[C][C](C(=[C])C1=O)C(=O)[O];153.1013:[C]([C])[C]([C])C(=[C][C])[C]C(=O)[O];154.0747:[C]([C])C(=C([C])[C]=O)[C]C(=O)[O];166.0657:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];167.0597:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];168.0678:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];169.0753:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];193.0763:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O 208.109944372 CNP0431764 C12H16O3 114.0924:[C7H11O+2H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MZCVJQJMKGISLR 634.7854029048234 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0431764 0.9009653285470943
0.7740931206747598 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 460.0;1324.0;1224.0;708.0;348.0;448.0;348.0;1584.0;1684.0;1784.0;1584.0;1684.0;1572.0;360.0 2 91.0546:[c]1[c][c][c][c]c1[C];134.0812:[c]1[c][c]c([c][c]1)O[C]([C])[C];135.0891:[c]1[c][c]c([c][c]1)O[C]([C])[C];140.0489:[C]([C]c([c])[c][c][O])C(=O)[O];141.0586:[C]([C]c([c])[c][c][O])C(=O)[O];142.0645:[C]([C]c([c])[c][c][O])C(=O)[O];153.0666:[C]([C]c([c])[c]c([c])[O])C(=O)[O];153.1013:[C]([C][c][c][c]O[C]([C])[C])[C]=O;154.0747:[C]([C][c][c][c]O[C][C])C(=O)[O];166.0657:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];167.0597:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];168.0678:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];169.0753:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];193.0763:[c]1[c][c]c([c]c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
0.7730516594644171 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 696.0;796.0;1656.0;1856.0;348.0;1044.0;1256.0;1408.0;1244.0;1308.0;1408.0;696.0;1144.0;796.0;696.0 2 91.0546:[C]([C])C([C])([C])[C]=[C];114.0924:[C]([C][C]([C])[C][C])[C][O];134.0812:[C]([C])C1([C])[C]=[C]C([C]=[C]1)=O;135.0891:[C]1[C][C]C([C])([C])C(=[C])[C]1[O];140.0489:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];141.0586:[C]([C])[C]([C]=[C]C([C][O])=O)[O];142.0645:[C]([C])[C]([C]=[C]C([C][O])=O)[O];153.0666:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C][O];153.1013:[C]1[C][C][C]([C])C(=[C][C]=O)[C]1[O];154.0747:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C][O];166.0657:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];167.0597:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];168.0678:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];169.0753:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O];193.0763:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O] 208.109944372 CNP0275645 C12H16O3 91.0546:[C7H9-2H]+;114.0924:[C7H13O]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H12O-H]+;140.0489:[C7H5O3+2H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YYZLPVJGLXFPJT 633.8112762568264 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0275645 0.8731163360613767
0.773020542282246 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 448.0;1408.0;1508.0;908.0;348.0;1420.0;1320.0;1408.0;1508.0;448.0;696.0;1408.0;348.0 2 102.9712:[C]1=[C]C([C]=[C]C1=O)=O;134.0812:[C]([C])[C][C][C][C]C([C]=[C])=O;135.0891:[C]([C])[C][C][C][C]C([C]=[C])=O;140.0489:[C]([C])C(C(=[C][C]=O)O[C])=O;141.0586:[C]([C])C(C(=[C][C]=O)O[C])=O;153.0666:C1([C])=[C]C([C]=C(C1=O)O[C])=O;153.1013:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;154.0747:[C]([C])[C]C(C(=[C][C]=O)O[C])=O;166.0657:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;167.0597:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;168.0678:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;169.0753:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;193.0763:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 102.9712:[C6HO2-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WLWIMKWZMGJRBS 633.7857638338157 102.9712_234.8;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0193014 0.8835563484709507
0.7715858926287551 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 696.0;796.0;1144.0;348.0;1504.0;1604.0;808.0;1656.0;1656.0;1756.0;1144.0;708.0;1244.0;696.0 2 114.0924:[C]([C])[C][C]([C][C][C])[O];134.0812:[C]([C]=[C][C]=O)[C]([C][C])[C][C];135.0891:[C]1[C]=C([C]=O)[C]([C])[C][C][C]1;140.0489:[C]([C])([C][C]O[C]=O)[C][C]=O;141.0586:[C]([C])([C][C]O[C]=O)[C][C]=O;142.0645:[C]([C])([C][C]O[C]=O)[C][C]=O;153.0666:[C]([C]=[C][C]=O)[C]1[C]C(=O)O[C]1;153.1013:[C]1[C]=C([C]=O)[C]([C])[C][C]([C]1)[O];154.0747:[C]([C]=[C][C]=O)[C]1[C]C(=O)O[C]1;166.0657:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;167.0597:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;168.0678:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;169.0753:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O;193.0763:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2 208.109944372 CNP0098539 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AACLWACKHXOGDA 632.6095201549774 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0098539 0.8959938070204685
0.7671764414363478 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1516.0;448.0;1244.0;1592.0;808.0;348.0;712.0;708.0;696.0;808.0;348.0;1616.0 2 114.0924:[C]([C])[C][C]1[C][C][C]O1;134.0812:[C]([C])[C][C][C][C][C]=[C][C]=O;135.0891:[C]([C])[C][C][C][C][C]=[C][C]=O;140.0489:[C]1[C]C(C(C1=O)=C([C])[O])=O;153.0666:[C]1[C]C(C(C1=O)=C([C][C])[O])=O;153.1013:[C]([C])[C][C]1[C][C]C(=[C][C]=O)O1;154.0747:[C]1[C]C(C(C1=O)=C([C][C])[O])=O;166.0657:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;167.0597:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;168.0678:[C]([C])[C]O[C]=C1C([C][C]C1=O)=O;169.0753:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O;193.0763:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1 208.109944372 CNP0228188 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H6O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AFHDYMGMZUYZQT 628.9942897190346 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0228188 0.8805674415177599
0.7652216872886112 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 1516.0;612.0;712.0;348.0;348.0;448.0;1244.0;348.0;696.0;348.0;612.0;1616.0 2 134.0812:[C]([C]=C([C])[C])[C]([C][C])[C]=O;135.0891:[C]([C]=C([C])[C])[C]([C][C])[C]=O;140.0489:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];141.0586:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];142.0645:[C](=[C]C1([C])[C]OC1=O)[C][O];153.0666:C=1([C][C]2C([C])([C]1)C(=O)O2)[C][O];153.1013:[C]([C]=C([C])[C])[C]1[C]([C])OC1=O;154.0747:C=1([C][C]2C([C])([C]1)C(=O)O2)[C][O];166.0657:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];167.0597:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];168.0678:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];193.0763:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O] 208.109944372 CNP0224266 C12H16O3 134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UGNVBODTSYDQPO 627.3916216360197 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 12 40 622 622_CNP0224266 0.8705628999878982
0.7630787002356006 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1056.0;896.0;1160.0;1508.0;348.0;348.0;448.0;1060.0;972.0;1160.0;796.0;1156.0 2 134.0812:[C]([C])=[C][c][c]c([c][C])O[C];135.0891:[C]([C])=[C][c][c]c([c][C])O[C];140.0489:c1([C])c([c][c]oc1=O)O[C];141.0586:c1([C])c([c][c]oc1=O)O[C];153.0666:c1([C])c([c]c([C])oc1=O)O[C];153.1013:[C]([C])=C([C][C])c([c][c]O[C])o;154.0747:c1([C])c([c]c([C])oc1=O)O[C];166.0657:c1([C])c([c]c([C]=[C])oc1=O)O[C];167.0597:c1([C])c([c]c([C]=[C])oc1=O)O[C];168.0678:c1([C])c([c]c([C][C])oc1=O)O[C];169.0753:[C]([C])C(=[C])c([c][c]O[C])oc=O;193.0763:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0357342 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WOFOASAKJXKYLB 625.6346247491474 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0357342 0.8635305850628072
0.7627713821604168 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1903.0;448.0;1408.0;1508.0;1044.0;348.0;1144.0;1244.0;448.0;960.0;696.0;348.0 2 135.0891:[C]([C])([C])[C][C][C]C([C][C])=O;140.0489:[C]([C])[C]C([C]([C]=O)[C]=O)=O;141.0586:[C]([C])[C]C([C]([C]=O)[C]=O)=O;142.0645:[C]([C])[C]C([C]([C]=O)[C]=O)=O;153.0666:C1([C])=C([C])C([C]([C]=O)C1=O)=O;153.1013:[C]([C])([C])[C]C([C]C([C][C])=O)=O;154.0747:[C]([C])([C])[C]C([C]([C]=O)[C]=O)=O;166.0657:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;167.0597:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;168.0678:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;169.0753:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;193.0763:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O 208.109944372 CNP0183094 C12H16O3 135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FCVXRNBJCWRZTA 625.3826601371265 135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0183094 0.8644342630279616
0.7551927126410535 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 612.0;712.0;1672.0;348.0;1584.0;1324.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=[C][C])c([c])[c];134.0812:[C]([C]=C([C])[C])[c][c][c][c][O];135.0891:[C]([C]=C([C])[C])c([c][c][O])[c];140.0489:[c]1[c]c(c(c([c]1)O[C])[O])[O];141.0586:[c]1[c]c(c(c([c]1)O[C])[O])[O];142.0645:[c]([C])[c]c(c([c][O])[O])O[C];153.0666:c1([C])[c]c(c(c([c]1)O[C])[O])[O];153.1013:[C]([C]=C([C])[C])[c][c]c([c][O])[O];154.0747:c1([C])[c]c(c(c([c]1)O[C])[O])[O];166.0657:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];167.0597:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];168.0678:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];193.0763:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BQCQHESFXOXBSX 619.1690440849674 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0400425 0.9218327498119114
0.755164117274134 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 612.0;712.0;1684.0;348.0;1584.0;1324.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=C([C])[C])[c][c];134.0812:[C]([C]=C([C])[C])[c]c([c][c])[O];135.0891:[C]([C]=C([C])[C])[c][c]c([c])[O];140.0489:[c]1[c]c([c]c(c1[O])O[C])[O];141.0586:[c]1[c]c([c]c(c1[O])O[C])[O];142.0645:[c]([C])c(c([c][c][O])O[C])[O];153.0666:c1([C])[c]c([c]c(c1[O])O[C])[O];153.1013:[C]([C]=C([C])[C])[c]c([c]O[C])[O];154.0747:c1([C])[c]c([c]c(c1[O])O[C])[O];166.0657:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];167.0597:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];168.0678:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];193.0763:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA SOEJSSSCVQVNAV 619.1455992533312 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0329153 0.9162522525649717
0.7535956228794695 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 612.0;712.0;1684.0;348.0;1572.0;1572.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=C([C])[C])[c][c];134.0812:[C]([C]=C([C])[C])c([c][c])[c][O];135.0891:[C]([C]=[C][C])[c][c]c([c])[C][O];140.0489:c1([c][c]c(c([c]1)[O])[O])[C][O];141.0586:c1([c][c]c(c([c]1)[O])[O])[C][O];142.0645:[c]([c]c(c([c][C])[O])[O])[C][O];153.0666:c1([c]c([C])c(c([c]1)[O])[O])[C][O];153.1013:[C]([C]=C([C])[C])c([c])c([c][O])[O];154.0747:c1([c]c([C])c(c([c]1)[O])[O])[C][O];166.0657:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];167.0597:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];168.0678:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];193.0763:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IGPVDMRGJYQIFC 617.8596186569338 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0187823 0.8728223153805078
0.7535500550451282 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 448.0;1324.0;1224.0;348.0;2167.0;2167.0;1572.0;1572.0;1572.0;448.0;1224.0;1572.0;348.0 2 114.0924:[C]([C])[C][C][C]O[C][c];135.0891:[C]([C])[C][C][C]O[C][c][c][c];140.0489:[C]([C])[C]OC(c([c])[c][O])=O;141.0586:[C]([C])[C][C]OC([c][c][O])=O;142.0645:[C]([C])[C][C]OC([c][c][O])=O;153.0666:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];153.1013:[C]([C])[C][C][C]OC([c][c][c])=O;154.0747:[C]([C])[C][C]OC(c([c])[c][O])=O;166.0657:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0597:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0678:[C]([C])[C][C][C]OC(c([c])[c][O])=O;169.0753:[C]([C])[C][C][C]OC(c([c])[c][O])=O;193.0763:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O 208.109944372 CNP0241972 C12H16O3 114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 617.8222584017859 114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0241972 0.872433932876553
0.7535500550451282 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 448.0;1324.0;1224.0;348.0;2167.0;2167.0;1572.0;1572.0;1572.0;448.0;1224.0;1572.0;348.0 2 114.0924:[C]([C][C]([C])[C])O[C][c];135.0891:[c]([c])[c][C]O[C][C][C]([C])[C];140.0489:[c]([c])c([c]C(=O)O[C][C])[O];141.0586:[C]([C][C][C])OC([c][c][O])=O;142.0645:[C]([C][C][C])OC([c][c][O])=O;153.0666:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];153.1013:[c]([c])[c]C(=O)O[C][C][C]([C])[C];154.0747:[C]([C][C][C])OC(c([c])[c][O])=O;166.0657:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0597:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0678:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;169.0753:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;193.0763:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C] 208.109944372 CNP0415725 C12H16O3 114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 617.8222584017859 114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0415725 0.8749794883404667
0.7518502992224477 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 448.0;1324.0;1224.0;348.0;2167.0;2067.0;1572.0;1572.0;1672.0;460.0;1224.0;1572.0;348.0 2 134.0812:[C]([C])[C][C]O[C]c([c][c])[c];135.0891:[C]([C])[C][C]O[C]c([c][c])[c];140.0489:[C]([C])OC([c][c][c]O[C])=O;141.0586:[C]([C])OC([c][c][c]O[C])=O;142.0645:[C]([C])OC([c][c][c]O[C])=O;153.0666:[c]1[c][c]c([c]c1C(=O)[O])O[C];153.1013:[C]([C])[C][C]OC(c([c][c])[c])=O;154.0747:[C]([C])[C]OC([c][c][c]O[C])=O;166.0657:[c]1[c][c]c([c]c1C(=O)O[C])O[C];167.0597:[c]1[c][c]c([c]c1C(=O)O[C])O[C];168.0678:[C]([C])[C][C]OC([c][c][c]O[C])=O;169.0753:[C]([C])[C][C]OC([c][c][c]O[C])=O;193.0763:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O 208.109944372 CNP0094907 C12H16O3 134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 616.428658900241 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0094907 0.8726050718060698
0.7517695050237856 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1256.0;448.0;1224.0;1224.0;960.0;348.0;1060.0;448.0;896.0;1408.0;348.0 2 135.0891:[C]([C])([C])[C][c][c]c([C])[c]o;140.0489:c([C])([c])c(C([C])=O)oc=O;141.0586:c([C])([c])c(C([C])=O)oc=O;153.0666:c1([C])[c][c]c(=O)oc1C([C])=O;153.1013:[C]([C])[C]c1[c]c([C])[c]oc1=O;154.0747:[c]([C])c(C([C])=O)oc([c][C])=O;166.0657:c1([C])[c]c([C])c(=O)oc1C([C])=O;167.0597:c1([C])[c]c([C])c(=O)oc1C([C])=O;168.0678:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;169.0753:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;193.0763:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O 208.109944372 CNP0352046 C12H16O3 135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FPUGWADQANRFDU 616.3624171768823 135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0352046 0.8308787984717579
0.7465784216397008 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 708.0;808.0;1672.0;348.0;2396.0;1168.0;1268.0;1268.0;1932.0;2032.0;708.0;1224.0;808.0;708.0 2 114.0924:[c]([c])[C]([C][C]([C])[C])[O];134.0812:[c]1[c]c([c]c([C][C])[c]1)O[C];135.0891:[c]1[c]c([c]c([C][C])[c]1)O[C];140.0489:[c]1[c]c([c]c([C][O])c1[O])[O];141.0586:[c]([c]c([C]([C])[O])[c][O])O[C];142.0645:[c]([c]c([C]([C])[O])[c][O])O[C];153.0666:[c]1[c]c([c]c([C][O])c1[O])O[C];153.1013:c1([c])[C]([C]C([C])([C])Oc1[c])[O];154.0747:[c]1[c]c([c]c([C][O])c1[O])O[C];166.0657:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];167.0597:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];168.0678:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];169.0753:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C];193.0763:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C] 208.109944372 CNP0330762 C12H16O3 114.0924:[C7H11O+2H]+H+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;140.0489:[C7H5O3+2H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OGDIMNNYYGBSQY 612.1063404392658 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0330762 0.8774293177123662
0.7443203767815533 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1044.0;1044.0;1144.0;1856.0;348.0;696.0;696.0;1044.0;1144.0;1044.0;696.0;1044.0;1044.0 2 91.0546:[C]([C])[C]([C])C([C])=[C];134.0812:[C]1=[C]C(=[C])[C]([C])[C]([C])C1=O;135.0891:[C]1=[C]C(=[C])[C]([C])[C]([C])C1=O;140.0489:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;141.0586:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;153.0666:[C](=[C][C]=[C][C]([C]([C])[O])[O])[C]=O;153.1013:[C]=[C]C1=[C][C]([C]([C][C]1[C])[O])[O];154.0747:[C](=[C][C]=[C][C]([C]([C])[O])[O])[C]=O;166.0657:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;167.0597:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];168.0678:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];169.0753:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];193.0763:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JWUYTXSKGNYNRH 610.2550097088211 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0357212 0.879628260979081
0.7432726857296407 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 708.0;808.0;1224.0;1268.0;348.0;2396.0;1268.0;1584.0;1932.0;2032.0;2132.0;1156.0;1224.0;1256.0;708.0 2 91.0546:c1([C])[c][c][c][c][c]1;114.0924:[c]([c])[C][C]([C]([C])[C])[O];134.0812:c1([C])[c][c]c([c][c]1)[C][C][O];135.0891:c1([c])[C][C]C([C])([C])Oc1[c];140.0489:c([c][c][O])([C][C][O])c([c])[O];141.0586:c([c][c][O])([C][C][O])c([c])[O];142.0645:c([c][c][O])([C][C][O])c([c])[O];153.0666:[c]1[c]c(c([c]c1[O])[C][C][O])[O];153.1013:c1([c])[C][C](C([C])([C])Oc1[c])[O];154.0747:[c]1[c]c(c([c]c1[O])[C][C][O])[O];166.0657:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];167.0597:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];168.0678:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];169.0753:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O];193.0763:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O] 208.109944372 CNP0275519 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA XTOWVQLHFKLDOP 609.3960264900339 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0275519 0.8770938978987854
0.7419741458325491 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 908.0;1324.0;1224.0;708.0;348.0;448.0;348.0;1584.0;1572.0;1324.0;920.0;1784.0;1572.0;808.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];134.0812:[C]([C])O[C]c1[c][c][c][c][c]1;135.0891:[C]([C])O[C]c1[c][c][c][c][c]1;140.0489:[C]([C])OC([C]([c][c][c])[O])=O;141.0586:[C]([C])OC([C]([c][c])O[C])=O;142.0645:[C]([C])O[C]([c])C(=O)O[C][C];153.0666:[c]1[c][c][c]c([c]1)[C](C(=O)[O])[O];153.1013:[C]([C])OC([C]c([c][c])[c][c])=O;154.0747:[C]([C])OC([C]([c][c][c])O[C])=O;166.0657:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];167.0597:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];168.0678:[C]([C])O[C]([c][c][c])C(=O)O[C][C];169.0753:[C]([C])O[C]([c][c][c])C(=O)O[C][C];193.0763:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O 208.109944372 CNP0390404 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 608.3313767743651 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0390404 0.8431344220450057
0.7356677004688132 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1584.0;448.0;1224.0;1224.0;1672.0;348.0;1772.0;448.0;1224.0;1572.0;348.0;1684.0 2 134.0812:[C]([C])([C])[C]C(c([c][C])[c])=O;135.0891:[C]([C])([C])[C]C(c([c][C])[c])=O;140.0489:c([c])([c]c([c]C([C])=O)[O])[O];141.0586:c([c])([c]c([c]C([C])=O)[O])[O];153.0666:c1([C])[c]c([c]c(c1[C]=O)[O])[O];153.1013:[C]([C])([C])[C]C(c([c][C])[c][O])=O;154.0747:[C]([C])[C]C([c]c([c][c][O])[O])=O;166.0657:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];167.0597:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];168.0678:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;169.0753:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;193.0763:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O 208.109944372 CNP0115578 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA NGAJEWUVPCMBSA 603.160834630516 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0115578 0.8817468472008407
0.7324300142070291 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 448.0;1572.0;1672.0;720.0;348.0;2167.0;2067.0;1572.0;1672.0;1772.0;908.0;1224.0;1572.0;348.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[C]([C])[C][C]O[C]c([c])[c][c];135.0891:[C]([C])[C][C]O[C]c([c])[c][c];140.0489:[c]([c][c][C]O[C]=O)[c]O[C];141.0586:[c]([c][c][C]O[C]=O)[c]O[C];142.0645:[c]([c][c][C]O[C]=O)[c]O[C];153.0666:[c]1[c]c([c][c]c1[O])[C]O[C]=O;153.1013:[C]([C])[C]C(=O)O[C]c([c])[c][c];154.0747:[c]([c][c][C]OC([C])=O)[c]O[C];166.0657:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;167.0597:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;168.0678:[C]([C])C(=O)O[C][c][c][c][c]O[C];169.0753:[C]([C])C(=O)O[C][c][c][c][c]O[C];193.0763:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0281073 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MEPOOZLETHNMSR 600.5063133749477 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0281073 0.8596661941463365
0.7307451520674567 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 448.0;1572.0;1672.0;2167.0;348.0;1584.0;1684.0;1572.0;1672.0;1772.0;908.0;1224.0;1672.0;348.0 2 91.0546:[C]([C])([C])[C]c([c])[c];134.0812:[c][c]c([c][c])C([C]([C])[C])=O;135.0891:[c][c]c([c][c])C([C]([C])[C])=O;140.0489:[c]([c]c([c]O[C])O[C])[C]=O;141.0586:[c]([c]c([c]O[C])O[C])[C]=O;142.0645:[c]([c]c([c]O[C])O[C])[C]=O;153.0666:[c]1[c]c([c]c(c1[O])O[C])[C]=O;153.1013:[C]([C])([C])C(c([c])[c][c]O[C])=O;154.0747:[c]([c]c(c([c])O[C])O[C])[C]=O;166.0657:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;167.0597:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;168.0678:[C]([C])C([c][c]c([c]O[C])O[C])=O;169.0753:[C]([C])C([c][c]c([c]O[C])O[C])=O;193.0763:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O 208.109944372 CNP0078144 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FGVRUUHJVIWSEN 599.1249249387091 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0078144 0.9135048839022584
0.7209845165944838 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1144.0;1244.0;1572.0;348.0;2396.0;1156.0;1256.0;1256.0;1572.0;1572.0;708.0;1224.0;808.0;1044.0 2 114.0924:[C]([C])([C]([C])[O])[c][c][C];134.0812:[C]([C])c1c([C])[c][c]c([c]1)[O];135.0891:[C]([C])c1c([C])[c][c]c([c]1)[O];140.0489:c1([C][O])c([c]c([c][c]1)[O])[O];141.0586:[C]([C])O[C][c]c([c][c][O])[O];142.0645:[C]([C])O[C][c]c([c][c][O])[O];153.0666:c1([C])c([c]c(c([C][O])[c]1)[O])[O];153.1013:[C]1([C])[C]([C])O[C]c(c([c])[O])[c]1;154.0747:c1([C])c([c]c(c([C][O])[c]1)[O])[O];166.0657:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];167.0597:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];168.0678:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];169.0753:[C]([C])[C]([C])O[C][c]c([c][c][O])[O];193.0763:c1([C])c([c]c(c2[C]O[C]([C])[C]c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
0.7192758814742016 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 708.0;808.0;1772.0;2144.0;348.0;1156.0;1256.0;1684.0;1584.0;1584.0;1156.0;1224.0;1256.0;708.0 2 91.0546:[C]([C])[C]c([c])[c][C];134.0812:c1([C])c([c]c([C])[c][c]1)O[C];135.0891:c1([C])c([c]c([C])[c][c]1)O[C];140.0489:c([C])([c]O[C])c([c][C][O])[O];141.0586:c([C])([c]O[C])c([c][C][O])[O];142.0645:c([C])([c]O[C])c([c][C][O])[O];153.0666:[c]1[c]c([c]c(c1[C][O])[O])O[C];153.1013:[C]1([C])[C][c]c([C]O1)c([c][C])[O];154.0747:[c]1[c]c([c]c(c1[C][O])[O])O[C];166.0657:c1([C])c([c][c]c([C][O])c1[O])O[C];167.0597:c1([C])c([c][c]c([C][O])c1[O])O[C];168.0678:c1([C])c([c][c]c([C][O])c1[O])O[C];169.0753:[C]1[C]c([c][c]O[C])c([C]O1)[c][O];193.0763:[C]1[C]c2[c]c(c([C])c(c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
0.710177626262503 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1584.0;448.0;1672.0;1772.0;1672.0;348.0;1772.0;448.0;1224.0;1672.0;348.0;1584.0 2 134.0812:[C]([C])[C][C]C([c][c][c][c])=O;135.0891:[C]([C])[C][C]C([c][c][c][c])=O;140.0489:[c]([c]c([c][c][O])O[C])[C]=O;141.0586:[c]([c]c([c][c][O])O[C])[C]=O;153.0666:c1([c]c([c]c([c]1)O[C])[O])[C]=O;153.1013:[C]([C])[C][C]C([c][c][c]O[C])=O;154.0747:[c]([c]c([c][c][O])O[C])C([C])=O;166.0657:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;167.0597:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;168.0678:[C]([C])C([c][c]c([c][c][O])O[C])=O;169.0753:[C]([C])C([c][c]c([c][c][O])O[C])=O;193.0763:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O 208.109944372 CNP0190688 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA POKNVCOSKICLQR 582.2619771391863 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0190688 0.9027332125269553
0.7082566809244416 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 1324.0;1224.0;348.0;1224.0;348.0;696.0;696.0;1672.0;1324.0;1224.0;1672.0;1684.0;1324.0;1672.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;134.0812:[c]1[c][c][c]c([c]1)[C][C][C][O];135.0891:[c]1[c][c][c]c([c]1)[C][C][C][O];140.0489:[C]([C][c][c])[C]([C]C(=O)[O])[O];141.0586:[C]([C][c][c])[C]([C]C(=O)[O])[O];142.0645:[C]([C][c][c])[C]([C]C(=O)[O])[O];153.0666:[C]([C][c][c][c])[C]([C]C(=O)[O])[O];153.1013:[C]([C][c]c([C])[c])[C][C]C(=O)[O];154.0747:[c]([c])[c][C][C][C]([C]C(=O)[O])[O];166.0657:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];167.0597:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];168.0678:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];169.0753:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O];193.0763:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H9O3-H]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H10O3-H]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 580.6870282965957 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0081058 0.847308497838084
0.7070841161684359 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 448.0;1324.0;1224.0;808.0;1572.0;348.0;1572.0;1324.0;1572.0;1684.0;1572.0;348.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];140.0489:c([c])([c])[C]([C]OC([C])=O)[O];141.0586:[C]([C])C(=O)O[C][C]([c][c])[O];142.0645:[C]([C])[C]C(=O)O[C][C]([c])[O];153.0666:[c]([c])c([c][c])[C]([C]O[C]=O)[O];153.1013:[C]([C])[C]C(=O)O[C][C][c][c][c];154.0747:[C]([C])C(=O)O[C][C]([c][c][c])[O];166.0657:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];167.0597:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];168.0678:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];169.0753:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];193.0763:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O] 208.109944372 CNP0018655 C12H16O3 91.0546:[C7H5+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 579.7256633536465 91.0546_99.9;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0018655 0.8487936513435214
0.7049403441055325 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 1156.0;1256.0;1224.0;1156.0;348.0;696.0;696.0;1584.0;1572.0;1572.0;1584.0;1684.0;1572.0;1056.0 2 91.0546:[c]1[c][c]c([c][c]1)[C];134.0812:[C]([C])O[C]c1[c][c][c][c][c]1;135.0891:[C]([C])O[C]c1[c][c][c][c][c]1;140.0489:c1([c])[c][C]([C]([C][C]1[O])[O])[O];141.0586:[c]1[c][C]([C][C]([C]1[O])[O])O[C];142.0645:[c]1[c][C]([C][C]([C]1[O])[O])O[C];153.0666:[c]([c])c1[c][C]([C][C]([C]1[O])[O])[O];153.1013:[C]([C])O[C]1[C][C][C]([c]c1[c])[O];154.0747:c1([c])[c][C]([C]([C][C]1O[C])[O])[O];166.0657:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];167.0597:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];168.0678:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];169.0753:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O];193.0763:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O] 208.109944372 CNP0308962 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 577.9680228511555 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0308962 0.8162572485454063
0.6933455526268486 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 448.0;1324.0;1224.0;1572.0;348.0;1572.0;1572.0;1572.0;1684.0;1572.0;348.0 2 140.0489:c1([c])[c]O[C]([C]([C])[O])[C]1[O];141.0586:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];142.0645:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];153.0666:c1([c])c([c])O[C]([C]([C])[O])[C]1[O];153.1013:[C]([C])[C][C][C]1[C](c([c])[c]O1)[O];154.0747:[C]([C])[C]([C]1[C](c([c])[c]O1)[O])[O];166.0657:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];167.0597:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];168.0678:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];169.0753:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];193.0763:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O] 208.109944372 CNP0192356 C12H16O3 140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 568.4616599903244 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0192356 0.832785766362569
0.6916967065092928 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 448.0;1324.0;1224.0;1572.0;348.0;1572.0;1324.0;1572.0;1967.0;1572.0;348.0 2 140.0489:[c]([c])c([c])O[C][C]O[C]=O;141.0586:[C]([C]O[c][c])OC([C][C])=O;142.0645:[C]([C]O[c])OC([C]([C])[C])=O;153.0666:[c]([c])c([c][c])O[C][C]O[C]=O;153.1013:[c]([c])[c]O[C][C]O[C][C]([C])[C];154.0747:[c]([c])[c]O[C][C]OC([C][C])=O;166.0657:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;167.0597:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;168.0678:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;169.0753:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;193.0763:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O 208.109944372 CNP0002509 C12H16O3 140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H8O3]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 567.109800448566 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0002509 0.8062720831154071
0.687762743944691 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1156.0;1256.0;1672.0;808.0;348.0;2144.0;2144.0;1944.0;2044.0;2144.0;720.0;1224.0;820.0;1056.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];114.0924:[C]([C])[C]([C])O[C][C][c];135.0891:[C]([C])[C]([C])O[C][C]c([c])[c];140.0489:[c]([c][c][C][C]([O])[O])c([c])[O];141.0586:[c]([c][c][C][C]([O])[O])c([c])[O];142.0645:[c]([c][c][C][C]([O])[O])c([c])[O];153.0666:[c]1[c]c([c][c]c1[O])[C][C]([O])[O];153.1013:[C]1([C])[C]([C])O[C]([C]c([c])[c])O1;154.0747:[c]1[c]c([c][c]c1[O])[C][C]([O])[O];166.0657:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];167.0597:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];168.0678:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];169.0753:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O];193.0763:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2 208.109944372 CNP0120683 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H13O2]+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LZNLGTWGIXTYMF 563.8844146631653 91.0546_99.9;114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0120683 0.8266467419951953
0.687516253081867 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1584.0;896.0;1672.0;1772.0;1224.0;348.0;1324.0;448.0;896.0;1672.0;796.0;1584.0 2 134.0812:[C]([C])[C]([C])[c]c([C]=O)[c][c];135.0891:[C]([C])[C]([C])[c]c([C]=O)[c][c];140.0489:[c]([C])c([c]c([c][C]=O)[O])[O];141.0586:[c]([C])c([c]c([c][C]=O)[O])[O];153.0666:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];153.1013:[C]([C])c1c([C])c([c]c([c]1)[O])[O];154.0747:[C]([C])[c]c([C]=O)c([c][c][O])[O];166.0657:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];167.0597:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];168.0678:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];169.0753:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];193.0763:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O] 208.109944372 CNP0278112 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FJQJNRSBMDNOON 563.6823211983375 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0278112 0.8495172595766199
0.6838395944681491 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 348.0;1584.0;1324.0;1224.0;808.0;360.0;908.0;1684.0;1224.0;1584.0;448.0;1684.0 2 91.0546:[c]1[c][c][c][c]c1[C];115.0545:[C][C][C]c1[c][c][c][c][c]1;134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.0666:[C]([C][C][c][c][c][O])[C]C(=O)[O];153.1013:[C]([C][C]c([c][c])[c])[C]C(=O)[O];154.0747:[C]([C][C][c][c][c][O])[C]C(=O)[O];166.0657:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];167.0597:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];168.0678:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];169.0753:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];193.0763:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 560.6678943359262 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0184870 0.8963276639747522
0.6809939811824304 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 696.0;796.0;1492.0;796.0;1056.0;1056.0;1392.0;1492.0;1656.0;1392.0;696.0;1392.0;696.0 2 134.0812:[C]1[C][C][C]2[C][C]1[C]=C([C])O2;135.0891:[C]1[C][C][C]2[C][C]1[C]=C([C])O2;140.0489:[C]([C])C(=[C]C([C])=O)O[C][O];141.0586:[C]([C])C(=[C]C([C])=O)O[C][O];142.0645:[C]([C][C][C]O[C]([C])[O])[C]=O;153.0666:[C]1([C])[C]C([C])([O])O[C]=C1[C]=O;153.1013:[C]1[C][C]C2([C][C]1[C]=C([C])O2)[O];154.0747:[C]1[C][C]C(=[C]C1=O)O[C]([C])[O];166.0657:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;167.0597:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;168.0678:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;169.0753:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O];193.0763:[C]1[C][C]C2=C([C]([C])[C]C([C])([O])O2)C1=O 208.109944372 CNP0231955 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H9O3]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA ZPAFPTCWXXUNSP 558.3348267248892 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0231955 0.819889965571931
0.6531269571116436 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1572.0;1672.0;1772.0;1684.0;348.0;1584.0;1584.0;1572.0;1672.0;1772.0;1324.0;1572.0;1224.0;1572.0 2 91.0546:c([C])([c][C])[c][c][C];134.0812:[c]([C])c([C])[c]c([C]=O)[c][C];135.0891:c([C])(c([C])[c]O[C])[c][c][C];140.0489:c([C]=O)([c][c]O[C])[c]O[C];141.0586:c([C]=O)([c][c]O[C])[c]O[C];142.0645:c([C]=O)([c][c]O[C])[c]O[C];153.0666:c([C])(c([C]=O)[c]O[C])[c]O[C];153.1013:c([C])([c]c([c][C])O[C])[c]O[C];154.0747:c([C])(c([C]=O)[c]O[C])[c]O[C];166.0657:c([C])(c([C]=O)[c]O[C])c([c])O[C];167.0597:c([C])(c([C]=O)[c]O[C])c([c])O[C];168.0678:c([C])(c([C]=O)[c]O[C])c([c])O[C];169.0753:c([C])(c([C]=O)[c]O[C])c([c])O[C];193.0763:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C] 208.109944372 CNP0362023 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OZPXKDPPORMRFL 535.4871504078603 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0362023 0.80508278782722
0.6427087697165431 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 1684.0;708.0;808.0;908.0;1584.0;360.0;1772.0;1224.0;1672.0;708.0;1584.0 2 91.0546:[C](=[C])[C]c([c][c])[c];134.0812:[C](=[C])[C]c([c][c])[c][c]O[C];135.0891:[C](=[C])[C]c([c][c])[c][c]O[C];153.0666:[c]([c]c([c]O[C])O[C])[C]O[C];153.1013:[C](=[C])[C](c([c])[c][c]O[C])O[C];154.0747:[c]([c]c([c]O[C])O[C])[C]O[C];166.0657:[c]1[c]c([c]c(c1O[C])O[C])[C][O];167.0597:[c]1[c]c([c]c(c1O[C])O[C])[C][O];168.0678:[c]1[c]c([c]c(c1O[C])O[C])[C][O];169.0753:[c]1[c]c([c]c(c1O[C])O[C])[C][O];193.0763:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0177270 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H11O3-2H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA DARGUPSDBIBHDD 526.9454642626599 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0177270 0.8269979436141357
0.6394738618560205 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1584.0;1572.0;1572.0;1672.0;1672.0;348.0;1324.0;1772.0;448.0;1224.0;1684.0;1672.0 2 114.0924:[c]([C]C([C])([C])[C])[c][O];134.0812:[c]([c][c][C]C([C])([C])[C])[C]=O;135.0891:[c]([c][c][C]C([C])([C])[C])[C]=O;140.0489:[c]([c]c([C])c([c])[O])C(=O)[O];141.0586:[c]([c]c([C])c([c])[O])C(=O)[O];153.0666:[c]1[c]c([c]c([C])c1[O])C(=O)[O];153.1013:[c]([c][c][C]C([C])([C])[C])C(=O)[O];166.0657:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];167.0597:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];168.0678:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];169.0753:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];193.0763:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA PZYGTLTUCDNZNO 524.2932209687621 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0081555 0.8126548725830204
0.6354373267225625 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1056.0;1144.0;1244.0;1492.0;1539.0;348.0;1592.0;1392.0;696.0;1392.0;1044.0;1056.0 2 91.0546:[C]1[C][C][C]=[C][C]1[C];114.0924:[C]([C])[C]([C])C([C][C])=O;134.0812:[C]1[C]C([C]([C])C(=[C])[C]1[C])=O;135.0891:[C]1[C]C([C]([C])C(=[C])[C]1[C])=O;153.0666:[C]([C][C]=O)C([C])([C]=[C][C]=O)[O];153.1013:[C]1[C]C([C]([C])C(=[C])C1([C])[O])=O;154.0747:[C]([C][C]=O)C([C])([C]=[C][C]=O)[O];166.0657:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;167.0597:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;168.0678:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;169.0753:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O];193.0763:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O 208.109944372 CNP0263376 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OQEKJZFTTUNKRZ 520.9837377624715 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0263376 0.8275524072740807
0.6294797690548742 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 808.0;1324.0;1224.0;1224.0;348.0;1572.0;448.0;1572.0;708.0;1572.0 2 134.0812:c1([C])[c][c][c]c([C])c1O[C];135.0891:c1([C])[c][c][c]c([C])c1O[C];153.0666:[C]([C][C]=O)c([c][c][O])[c]O[C];153.1013:c1([C])[c]c([c]c([C])c1O[C])[O];154.0747:[C]([C][C]=O)c([c][c][O])[c]O[C];166.0657:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];167.0597:[C]([C]C([C])=O)c([c][c][O])[c]O[C];168.0678:[C]([C]C([C])=O)c([c][c][O])[c]O[C];169.0753:[C]([C]C([C])=O)c([c][c][O])[c]O[C];193.0763:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O] 208.109944372 CNP0062809 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA XJZLTDROZZMTHP 516.0992424218274 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0062809 0.8283124998827754
0.6287612768526635 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 808.0;908.0;1572.0;1672.0;348.0;1572.0;448.0;1572.0;808.0;708.0 2 134.0812:[C][C]c1[c][c][c]c([c]1)O[C];135.0891:[C][C]c1[c][c][c]c([c]1)O[C];153.0666:[C]([C][c][c]c([c][O])O[C])[C]=O;153.1013:[C][C]c1[c][c]c(c([c]1)O[C])[O];154.0747:[C]([C][c][c]c([c][O])O[C])[C]=O;166.0657:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;167.0597:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;168.0678:[C]([C][c][c]c([c][O])O[C])C([C])=O;169.0753:[C]([C][c][c]c([c][O])O[C])C([C])=O;193.0763:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 208.109944372 CNP0158112 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MDOAFJBLZREPFB 515.5101634720722 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0158112 0.8744939469612526
0.6224039292960896 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1256.0;708.0;808.0;1572.0;348.0;1156.0;1224.0;1256.0;708.0;1156.0 2 134.0812:c1([C])c([C])[c]c(c([C])[c]1)[O];135.0891:c1([C])c([C])[c]c(c([C])[c]1)[O];153.0666:c1([C])c([c][c]c([C][O])c1[O])[O];153.1013:[C]1([C])[C][c]c([C]O1)c([c][C])[O];154.0747:c1([C])c([c][c]c([C][O])c1[O])[O];166.0657:c1([C])[c]c([C][O])c(c([C])c1[O])[O];167.0597:c1([C])[c]c([C][O])c(c([C])c1[O])[O];168.0678:c1([C])[c]c([C][O])c(c([C])c1[O])[O];169.0753:[C]([C])([C])O[C][c]c(c([C])[c][O])[O];193.0763:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O] 208.109944372 CNP0215174 C12H16O3 134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 510.2978875276264 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0215174 0.8181881348784256
0.6224039292960896 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1256.0;708.0;808.0;1572.0;348.0;1156.0;1224.0;1256.0;708.0;1156.0 2 134.0812:c1([C])c([C])[c]c([c][c]1)O[C];135.0891:c1([C])c([C])[c]c([c][c]1)O[C];153.0666:[c]1[c]c([c]c(c1[C][O])O[C])[O];153.1013:[C]1([C])[C][c]c([C]O1)c([c])O[C];154.0747:[c]1[c]c([c]c(c1[C][O])O[C])[O];166.0657:c1([C])[c]c([C][O])c([c]c1[O])O[C];167.0597:c1([C])[c]c([C][O])c([c]c1[O])O[C];168.0678:c1([C])[c]c([C][O])c([c]c1[O])O[C];169.0753:[C]([C])([C])O[C][c]c([c][c][O])O[C];193.0763:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O] 208.109944372 CNP0245919 C12H16O3 134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 510.2978875276264 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0245919 0.8223162755442822
0.6140288918127018 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1168.0;1324.0;1224.0;1224.0;1268.0;348.0;2396.0;1572.0;1224.0;1572.0;908.0;1572.0 2 91.0546:c1([C])[c][c][c][c][c]1;114.0924:[c]([c])[C][C]C([C])([C])[O];134.0812:c1([C])[c]c2c([c][c]1)[C][C]O2;135.0891:c1([C])[c][c]c([c]c1[O])[C][C];153.0666:c1([c][c][O])[C][C]([C]([C])[O])O[c]1;153.1013:c1([c])[C][C](C([C])([C])[O])Oc1[c];154.0747:c1([c][c][O])[C][C]([C]([C])[O])O[c]1;166.0657:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];167.0597:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;168.0678:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;169.0753:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;193.0763:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2 208.109944372 CNP0152133 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QIFZQSKMBSFFET 503.4313435767055 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0152133 0.8104987676083336
0.6133544114845838 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1684.0;896.0;1572.0;1672.0;348.0;1572.0;448.0;1572.0;796.0;1584.0 2 134.0812:[C]([C])C(c([c][c])[c][c][C])=O;135.0891:[C]([C])C(c([c][c])[c][c][C])=O;153.0666:[c]([c]c([C]=O)[c]O[C])[c]O[C];153.1013:[c]1[c][c]c(c([C])c1O[C])O[C];154.0747:c([C])([c]O[C])c([c][C]=O)O[C];166.0657:[c]1[c]c([C]=O)c([c]c1O[C])O[C];167.0597:[c]1[c]c([C]=O)c([c]c1O[C])O[C];168.0678:c([C])([c]O[C])c([c]C([C])=O)O[C];169.0753:c([C])([c]O[C])c([c]C([C])=O)O[C];193.0763:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C] 208.109944372 CNP0076690 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AEDLWPLURGCFTR 502.8783491780249 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0076690 0.81557593023359
0.6044974748335695 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 1584.0;448.0;1684.0;1224.0;348.0;1224.0;1324.0;908.0;1224.0;1224.0;348.0;1584.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])([C])c([c])[c][c][c][C]=O;135.0891:[C]([C])([C])c([c][c])[c][c]O[C];140.0489:c([C]=O)(c([c])O[C])[c]O[C];141.0586:c([C]=O)(c([c])O[C])[c]O[C];142.0645:c([C]=O)(c([c])O[C])[c]O[C];153.0666:[c]1[c]c(c([C]=O)c([c]1)O[C])[O];153.1013:[C]([C])([C])[c][c]c([c][C]=O)O[C];154.0747:c([C]=O)(c([c])O[C])c([c])O[C];166.0657:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];167.0597:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];193.0763:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C] 208.109944372 CNP0319120 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JPAGXQONFKYUJT 495.6167046892278 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;193.0763_524.5 12 40 622 622_CNP0319120 0.823496068875721
0.5995282080547918 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 920.0;920.0;1572.0;1672.0;1584.0;348.0;1584.0;1224.0;1584.0;820.0;820.0 2 91.0546:[C](=[C][C])c([c][c])[c];134.0812:[C](=[C][C])c1[c][c]c([c][c]1)[O];135.0891:[C](=[C][C])c1[c][c]c([c][c]1)[O];153.0666:[C](=[C][C][O])[c][c]c([c][O])O[C];153.1013:[C]([C])O[C][C]=[C][c][c][c]O[C];154.0747:[C](=[C][C][O])[c][c]c([c][O])O[C];166.0657:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];167.0597:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];168.0678:[C](=[C][C]O[C])[c][c]c([c][O])O[C];169.0753:[C](=[C][C]O[C])[c][c]c([c][O])O[C];193.0763:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O] 208.109944372 CNP0100720 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FXTHXNMWVSIYKM 491.54249143250985 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0100720 0.8118952223589937
0.5884500487505553 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1324.0;1572.0;1324.0;1224.0;1572.0;348.0;1672.0;1224.0;1572.0;908.0;1672.0 2 91.0546:[C][C]=[C][c][c][c][c];134.0812:[C](=[C])c1[c][c][c]c(c1[C])[O];135.0891:[C]([C]=[C][c][c][c][c])[C]([C])[O];153.0666:[C]([C]=[C][c]c([C][O])[c][O])[C][O];153.1013:[C]([C]=[C]c([c])[c][C][O])[C]([C])[O];154.0747:[C]([C]=[C][c]c([C][O])[c][O])[C][O];166.0657:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];167.0597:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];168.0678:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];169.0753:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];193.0763:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O] 208.109944372 CNP0354162 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H12O-H]+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 482.4597060827453 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0354162 0.7652875686001435
0.5870684634161847 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 1068.0;1144.0;1244.0;1803.0;348.0;808.0;448.0;1044.0;1168.0 2 114.0924:[C]([C])[C]([C])[C]C([C])=O;134.0812:[C]([C][C]c1[c][c]o[c]1)[C][C];135.0891:[C]([C][C]c1[c][c]o[c]1)[C][C];153.1013:[C]1[C][C](c2[c][c]o[c]2)O[C]1[C];166.0657:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;167.0597:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;168.0678:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;169.0753:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O;193.0763:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YKWSUSNJLLZKDK 481.3269688933034 114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0102888 0.734956562877506
0.5786873000588871 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 360.0;1584.0;1584.0;708.0;1684.0;360.0;460.0;460.0;1684.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[c]1[c]c([c][c][c]1)[C][C]O[C];135.0891:[c]1[c]c([c][c][c]1)[C][C]O[C];153.1013:[c]1[c]c([c][c]c1[O])[C][C]O[C];166.0657:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;167.0597:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;168.0678:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;169.0753:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;193.0763:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O] 208.109944372 CNP0125478 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UEOWFGJMGUIGHC 474.4554024475551 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0125478 0.7676815539277241
0.578110886991482 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 908.0;1572.0;1572.0;808.0;1672.0;348.0;2167.0;448.0;1672.0;808.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];114.0924:[C]([C][c])[C]([C][C][C])[O];134.0812:[c]1[c]c([c][c][c]1)[C][C][C][O];135.0891:[c]1[c]c([c][c][c]1)[C][C][C][O];153.1013:[c]1[c]c([c][c]c1[O])[C][C][C][O];166.0657:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];167.0597:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];168.0678:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];169.0753:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];193.0763:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O] 208.109944372 CNP0091337 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UQCZHQXVWIAYFM 473.9828116479231 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0091337 0.801274865350399
0.5608624060767649 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 808.0;1572.0;1572.0;1672.0;1772.0;348.0;448.0;708.0;1672.0 2 91.0546:[C][C][C]c([c][c])[c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.1013:[C]([C])c1[c][c]c(c([c]1)O[C])[O];166.0657:[C]([C][C][c][c]c([c][O])O[C])[C]=O;167.0597:[C]([C][C][c][c]c([c][O])O[C])[C]=O;168.0678:[C]([C][C][c][c]c([c][O])O[C])[C]=O;169.0753:[C]([C][C][c][c]c([c][O])O[C])[C]=O;193.0763:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O 208.109944372 CNP0313182 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GSNZRKKZTDECQE 459.84108959325147 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0313182 0.8368742616748729
0.5601140564867355 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 808.0;1572.0;1572.0;1672.0;2167.0;348.0;448.0;1672.0;708.0 2 91.0546:[C]([C][C][C])c([c])[c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.1013:[c]1[c]c([C])[c]c(c1O[C])O[C];166.0657:[C]([C][C]=O)[c][c]c([c]O[C])O[C];167.0597:[C]([C][C]=O)[c][c]c([c]O[C])O[C];168.0678:[C]([C][C]=O)[c][c]c([c]O[C])O[C];169.0753:[C]([C][C]=O)[c][c]c([c]O[C])O[C];193.0763:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0267914 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RVTJUTXCUYSHAZ 459.22753110342 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0267914 0.8347332317549049
0.5580376705971437 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 348.0;1572.0;1572.0;808.0;1672.0;348.0;920.0;448.0;1672.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;134.0812:[C]([C])c1[c][c]c([c][c]1)O[C];135.0891:[C]([C])c1[c][c]c([c][c]1)O[C];153.1013:[C]([C][C][O])c1[c][c]c([c][c]1)[O];166.0657:[C]([C][C]O[C]=O)[c][c][c][c]O[C];167.0597:[C]([C][C]O[C]=O)[c][c][c][c]O[C];168.0678:[C]([C][C]O[C]=O)[c][c][c][c]O[C];169.0753:[C]([C][C]O[C]=O)[c][c][c][c]O[C];193.0763:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0417711 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H10O2+2H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MAPCCKNBCOANEQ 457.5251393232954 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0417711 0.782539350409546
0.5353945545869289 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1168.0;1572.0;1572.0;1672.0;1268.0;348.0;2396.0;1224.0;1068.0;1672.0 2 91.0546:[c]1[c][c][c]c([C])[c]1;114.0924:[c]([c])[C][C]C([C])([C])[O];134.0812:[c]1[c]c([c]c([C][C])[c]1)O[C];135.0891:[c]1[c]c([c]c([C][C])[c]1)O[C];153.1013:c1([c])[C][C](C([C])([C])[O])Oc1[c];166.0657:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;167.0597:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;168.0678:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;169.0753:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;193.0763:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C] 208.109944372 CNP0434408 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA TZZLZSQGHOZVTL 438.9604521110481 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0434408 0.7698675267853794
0.5173977224838149 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1191.0;1572.0;1572.0;1672.0;1203.0;348.0;1324.0;1672.0;1091.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[c]1[c]c([c][c]c1O[C][C])[C];135.0891:[c]1[c]c([c][c]c1O[C][C])[C];153.1013:[c]([c])c([c])O[C][C][C]([C])[C][O];166.0657:[c]([c][c][C]=O)[c]O[C][C][C][C][O];167.0597:[c]([c][c][C]=O)[c]O[C][C][C][C][O];168.0678:[c]([c][c][C]=O)[c]O[C][C][C][C][O];169.0753:[c]([c][c][C]=O)[c]O[C][C][C][C][O];193.0763:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O 208.109944372 CNP0270249 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H14O2-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QUQDYOKYXXSYLD 424.205170256072 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0270249 0.7288010249443201
0.5172054643420977 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1572.0;1572.0;1572.0;1672.0;1684.0;348.0;1224.0;908.0;1672.0 2 91.0546:[C](=[C][c][c])[C]([C])[C];134.0812:[c]1[c]c([c]c([C]=[C])c1[O])[C];135.0891:[C](=[C][c][c][c][c])C([C])([C])[O];153.1013:[C](=[C]c([c])c([c])[O])C([C])([C])[O];166.0657:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];167.0597:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];168.0678:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];169.0753:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];193.0763:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O] 208.109944372 CNP0174938 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OWGMKPUUVAPERD 424.0475412326029 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0174938 0.7264067429302249
0.5137354589138133 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1572.0;1584.0;1584.0;1572.0;1684.0;360.0;1224.0;908.0;1684.0 2 91.0546:[C][C]=[C]c([c][c])[c];134.0812:[C](=[C])c1[c][c][c]c([c]1)O[C];135.0891:[C][C]=[C]c([c][c])[c][c]O[C];153.1013:[C]([C]=[C]c([c])[c][c]O[C])[C][O];166.0657:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];167.0597:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];168.0678:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];169.0753:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];193.0763:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O] 208.109944372 CNP0191833 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA HJXARZMWFOEQTO 421.20254563341774 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0191833 0.7744217443213214
0.5130855933587747 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;1584.0;1584.0;1684.0;1584.0;360.0;1224.0;908.0;1684.0 2 91.0546:[C](=[C][C])c([c][c])[c];134.0812:[C](=[C])c1[c][c][c]c([c]1)O[C];135.0891:[C](=[C][C])c([c][c])[c][c]O[C];153.1013:[C](=[C][C]O[C])c([c])[c][c]O[C];166.0657:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0597:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0678:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.0753:[C](=[C][C][O])[c][c]c([c]O[C])O[C];193.0763:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0199393 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LRQNQHSEOIQDTL 420.6697324484363 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0199393 0.7774293527914908
0.5119800995458862 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1584.0;1572.0;1572.0;1672.0;1584.0;348.0;1224.0;1672.0;1584.0 2 91.0546:[C](=[C][C][C])c([c])[c];134.0812:[C](=[C][C][C])c([c])[c][c]O[C];135.0891:[C](=[C][C][C])c([c])[c][c]O[C];153.1013:[C](=[C][C]([C])[O])c([c])[c][c]O[C];166.0657:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0597:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0678:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.0753:[C](=[C][C][O])[c][c]c([c]O[C])O[C];193.0763:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0205385 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CHBJKIQNRSVFBW 419.76335777623615 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0205385 0.7792279516505227
0.5117321742047062 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1584.0;1572.0;1572.0;1672.0;1684.0;348.0;1224.0;1584.0;1672.0 2 91.0546:[C](=[C][c][c])[C]([C])[C];134.0812:[C](=[C]c([c])c([c])[O])[C]([C])[C];135.0891:[C](=[C][c][c][c])C([C])([C])O[C];153.1013:[C](=[C][c]c([c])[O])C([C])([C])O[C];166.0657:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];167.0597:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];168.0678:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];169.0753:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];193.0763:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O] 208.109944372 CNP0288152 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IMZFUPJSYGVBOH 419.5600882081731 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0288152 0.7322802929807067
0.5088977680567243 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1584.0;1572.0;1672.0;1772.0;348.0;896.0;1572.0;1584.0 2 134.0812:[C]([C])(C([C])=O)[c][c][c][c][C];135.0891:[C]([C])(C([C])=O)[c][c][c][c][C];153.1013:c1([C])c([c]c(c([C])c1[O])[O])[C];166.0657:c([C])(c([c][c][C]C([C])=O)[O])[c][O];167.0597:c([C])(c([c][c][C]C([C])=O)[O])[c][O];168.0678:c([C])(c([c][c][C]C([C])=O)[O])[c][O];169.0753:c([C])(c([c][c][C]C([C])=O)[O])[c][O];193.0763:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O 208.109944372 CNP0219373 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.1013:[C9H10O2+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA NIJXMDSDVNFHJC 417.2362091296039 134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 8 40 622 622_CNP0219373 0.7444038571218531
0.3888273059027328 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 348.0;1324.0;1224.0;808.0;2167.0;908.0;1224.0;448.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;114.0924:[C]([C][C][C][C][O])[C][c];115.0545:[C]([C])[C]c1[c][c][c][c][c]1;134.0812:[C]([C])[C]c1[c][c][c][c]c1[O];135.0891:[C]([C])[C]c1[c][c][c][c]c1[O];153.1013:[C]([C][C][C]C(=O)[O])[C][c][c][c];168.0678:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O];169.0753:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 318.7925774177296 91.0546_99.9;114.0924_187.3;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 8 40 622 622_CNP0194118 0.6911463730547946
0.3743340357364973 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 360.0;1477.0;1070.0;710.0;1058.0;970.0 2 114.0924:[C][C][N][c]nc(=[N])[n];153.0666:[C]([C][N][c]c1-c(n[c]n1)[n])[O];153.1013:[C]([C][N][c]c1-[c]n[c]n1)O[C];154.0747:[C]([C][N]c([c])nc(=[N])[n])O[C];166.0657:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];193.0763:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 114.0924:[C4H7N4+2H]+H+;153.0666:[C6H7N4O+H]+H+;153.1013:[C7H9N3O+H]+H+;154.0747:[C6H11N4O-H]+;166.0657:[C6H8N5O]+;193.0763:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 306.90980354520354 114.0924_187.3;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;193.0763_524.5 6 40 622 622_CNP0196455 0.5987256016367724
0.3727844156917747 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 348.0;1324.0;1224.0;796.0;896.0;1224.0;448.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;115.0545:[c]1[c][c]c([C][C][C])[c][c]1;134.0812:[c]1[c][c]c([C][C])c([c]1)[C][O];135.0891:[c]1[c][c]c([C][C])c([c]1)[C][O];153.1013:[c][c][c][c][C][C][C][C]C(=O)[O];168.0678:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O];169.0753:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H12O2]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 305.63929769189576 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 7 40 622 622_CNP0201270 0.6604674201823006
0.3492647162671716 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 448.0;808.0;348.0;708.0;348.0 2 91.0546:[C]([C])[C]C#CC#[C];115.0545:[C]([C])[C]C#CC#C[C]=[C];134.0812:[C]([C])[C](C#CC#C[C]=[C])[O];135.0891:[C]([C])[C](C#CC#C[C]=[C])[O];193.0763:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H7]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FRCQILBDHYIEHQ 286.3559153629419 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;193.0763_524.5 5 40 622 622_CNP0106638 0.5899303056285944
0.2963419654682493 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 1191.0;1324.0;348.0;1224.0;1324.0;1684.0;1091.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];134.0812:[c]1[c][c][c]c([c]1)[C][C]O[C];135.0891:[c]1[c][c][c]c([c]1)[C][C]O[C];142.0645:[C]([C][C][O])C(=O)O[C][C][c];153.1013:[c]([c])[c][C][C]OC([C][C][C])=O;168.0678:[c]([c])[c][C][C]OC([C][C][C][O])=O;169.0753:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;142.0645:[C7H11O3-H]+;153.1013:[C9H11O2+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 242.965495309868 91.0546_99.9;134.0812_102.4;135.0891_112.4;142.0645_107.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 7 40 622 622_CNP0286415 0.6103749702729141
0.2065178906429955 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 348.0;796.0;1291.0;348.0;448.0 2 91.0546:[C]([C][C]=[C][C]=[C])=[C];114.0924:[C]([C])=[C][C][C][C][C][O];134.0812:[C]([C][C]=[C][C]=[C][C]=O)=[C][C];135.0891:[C]([C][C]=[C][C]=[C][C]=O)=[C][C];153.1013:[C]([C][C]=[C])=[C][C][C][C]C(=O)[O] 208.109944372 CNP0135072 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+ UHFFFAOYSA ZRIOISYGDYRQIK 169.32033743901383 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6 5 40 622 622_CNP0135072 0.547719825727038
1.0 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;908.0;796.0;696.0;896.0;696.0;796.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C][C];93.0696:[C]([C])[C][C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];97.1005:[C]([C])[C][C][C][C][C];121.1009:[C]([C])[C][C][C][C][C][C]=[C];125.0941:[C]([C])[C][C][C][C]=[C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C]=[C];163.1116:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 212.177630008 CNP0334789 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H14-H]+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA GQVYBECSNBLQJV 252.20965186854136 57.0691_237.3;79.0211_345.5;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 10 35 883 883_CNP0334789 0.9209123849624151
0.9523711054668998 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C]=[C];93.0696:[C]([C])=[C][C][C]([C])[C];95.0858:[C]([C])=[C][C][C]([C])[C];97.1005:[C]([C])[C][C][C][C]=[C];121.1009:[C]([C])[C][C]=[C][C][C]([C])[C];125.0941:[C]([C])=[C][C][C]([C])[C][C]=O;137.1318:[C]([C])[C][C][C]=[C][C][C]([C])[C];163.1116:[C]([C])[C][C][C]=[C][C][C]([C])[C][C]=O 212.177630008 CNP0071919 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA TWLSFPVFHKAYFT 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0071919 0.8820585300930183
0.9523711054668998 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-11-10-12(11)8-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]1[C][C]1;93.0696:[C]([C])[C]1[C][C]1[C][C];95.0858:[C]([C])[C]1[C][C]1[C][C];97.1005:[C]([C])[C][C][C]1[C][C]1;121.1009:[C]([C])[C][C][C]1[C][C]1[C][C];125.0941:[C]([C])[C]1[C][C]1[C][C][C]=O;137.1318:[C]([C])[C][C][C][C]1[C][C]1[C][C];163.1116:[C]([C])[C][C][C][C]1[C][C]1[C][C][C]=O 212.177630008 CNP0253160 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA RLZULRFRISISCU 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0253160 0.8148830294442542
0.9523711054668998 InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]1[C][C]1;93.0696:[C]([C][C])[C]1[C][C]1[C];95.0858:[C]([C][C])[C]1[C][C]1[C];97.1005:[C]([C])[C][C][C]1[C][C]1;121.1009:[C]([C])[C][C]1[C][C]1[C][C][C];125.0941:[C]([C][C][C]=O)[C]1[C][C]1[C];137.1318:[C]([C])[C][C][C]1[C][C]1[C][C][C];163.1116:[C]([C])[C][C][C]1[C][C]1[C][C][C][C]=O 212.177630008 CNP0431634 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA MQWFOICQHNOBOJ 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0431634 0.8326366569068606
0.8022663077538326 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3 448.0;348.0;796.0;796.0;348.0;908.0;708.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];95.0858:[C]([C])=[C][C][C][C][C];97.1005:[C]([C])[C]=[C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C])=[C][C][C][C][C][C][C][C];163.1116:[C]([C])=[C][C][C][C][C][C][C][C][C]=O 212.177630008 CNP0086356 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H18-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA DUWQEMMRMJGHSA 202.3393061844542 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4;163.1116_220.6 7 35 883 883_CNP0086356 0.949910650743522
0.7979871295825565 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3 348.0;908.0;696.0;796.0;796.0;696.0;908.0;808.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];97.1005:[C]([C])[C][C][C][C]=[C];125.0941:[C]([C])[C][C][C][C]=[C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C]=[C];163.1116:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 212.177630008 CNP0281832 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H11O+H]+H+;137.1318:[C10H18-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA YWSDDOFJTUOVMX 201.2600561475932 57.0691_237.3;79.0211_345.5;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4;163.1116_220.6 8 35 883 883_CNP0281832 0.8684745080718155
0.7926413364214917 InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15) 348.0;908.0;796.0;1160.0;896.0;696.0;796.0;896.0;808.0 2 57.0691:[C]([C])([C])[C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C][C];93.0696:[C]([C][C][C][C]=[C])[C];95.0858:[C]([C][C][C][C]=[C])[C];97.1005:[C]([C])[C][C][C][C][C];121.1009:[C]([C][C][C][C]=[C])[C][C][C];125.0941:[C]([C][C][C][C]=[C][C]=O)[C];137.1318:[C]([C][C][C][C])[C][C][C][C][C] 212.177630008 CNP0304027 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H14-H]+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H19-2H]+ UHFFFAOYSA SNTXNGAQYNSTHI 199.9117955154798 57.0691_237.3;79.0211_345.5;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 9 35 883 883_CNP0304027 0.8393247780803251
0.7720307114674435 InChI=1S/C13H24O2/c1-12(8-4-10-14)6-3-7-13(2)9-5-11-15/h6,9,14-15H,3-5,7-8,10-11H2,1-2H3 896.0;696.0;796.0;908.0;708.0;696.0;796.0;712.0 2 57.0691:C([C])(=[C])[C];83.0861:[C]([C][C])=C([C])[C];93.0696:[C]([C])C([C])=[C][C][C];95.0858:[C]([C])C([C])=[C][C][C];97.1005:[C]([C][C])=C([C])[C][C];121.1009:[C]([C][C]C([C])=[C])=C([C])[C];125.0941:[C][C][C]C([C])=[C][C][C][O];137.1318:[C]([C][C]C([C])=[C][C])=C([C])[C] 212.177630008 CNP0433175 C13H24O2 57.0691:[C4H6+2H]+H+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H15+H]+H+ UHFFFAOYSA QKIBQVIRMUQLMR 194.71359697102625 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0433175 0.6951937301965153
0.7281975144489596 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3 696.0;808.0;1044.0;1244.0;1044.0;1044.0;708.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];93.0696:C([C])(=[C])[C][C]([C])[C];95.0858:C([C])(=[C])[C][C]([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:C1([C])=[C][C][C]C([C])([C])[C]1;125.0941:[C]1=[C][C]([C]C([C])([C])[C]1)[O];137.1318:C1([C])=[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0284875 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H13]+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA QKABGCVKXNSYJM 183.65844161070925 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0284875 0.737252750705495
0.7265180960564975 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3 696.0;808.0;1056.0;1156.0;1044.0;1144.0;708.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C]([C][C][C])[C]=[C][C];95.0858:[C]([C])=C([C])[C]([C])[C];97.1005:[C]([C])=C([C])[C]([C])[C];121.1009:C=1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]=1[C][C]([C]C([C])([C])[C]1)[O];137.1318:C=1([C])[C][C][C]C([C])([C])C1[C] 212.177630008 CNP0276435 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H11+H]+H+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA HFQNROGZQRGTGP 183.2348760826048 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0276435 0.7212310694128405
0.7259194060796004 InChI=1S/C13H24O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-11,14H,5-8H2,1-4H3 696.0;1068.0;1156.0;1504.0;1404.0;1256.0;1168.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C][C])[C]([C])[C];95.0858:[C]([C])[C]C([C])([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:[C]1[C][C][C]([C])[C]C1([C])[C];125.0941:[C]1[C][C]([C])O[C]1[C]([C])[C];137.1318:[C]1[C][C][C]([C])[C]([C])C1([C])[C];163.1116:[C]([C][C])C([C])([C])[C]1[C][C][C]([C])O1 212.177630008 CNP0111153 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H9+H]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+;163.1116:[C11H17O-2H]+ UHFFFAOYSA AENZJJQTCRHKBT 183.08388069195436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 8 35 883 883_CNP0111153 0.7234488045049063
0.7245903423925303 InChI=1S/C13H24O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h10,12,14-15H,5-8H2,1-4H3 808.0;808.0;1056.0;1156.0;1044.0;1144.0;708.0;696.0 2 57.0691:[C][C][C][C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C]([C][C][C])[C]=[C][C];95.0858:[C]([C])=C([C])[C]([C])[C];97.1005:[C]([C])=C([C])[C]([C])[C];121.1009:[C]1[C]C([C])=[C]C([C])([C])[C]1;125.0941:[C]1[C][C]=[C]C([C])([C])[C]1[O];137.1318:[C]1[C]C([C])=C([C])C([C])([C])[C]1 212.177630008 CNP0298535 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H10]+H+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H11+H]+H+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA PCHNRWMSYBNCRR 182.7486780021273 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0298535 0.7149467432579129
0.6963298110938279 InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3 696.0;696.0;708.0;796.0;696.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]=[C][C][C]([C])[C];95.0858:[C]=[C][C]([C])[C]([C])[C];97.1005:[C]=[C][C]([C])[C]([C])[C];121.1009:[C](=[C][C][C]([C])[C])[C]([C])[C];125.0941:[C](=[C][C][C][C])C([C])([C])[O];137.1318:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C] 212.177630008 CNP0219177 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H17]+ UHFFFAOYSA ONFMWCGMHFLYNV 175.6210992416615 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0219177 0.7332767541518536
0.6937747550449321 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-12,14-15H,7-8H2,1-4H3 696.0;972.0;1044.0;1156.0;1044.0;1044.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C](=[C][C][C])[C][C][C];95.0858:[C](=[C])[C]C([C])([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C](=[C][C]([C])[O])[C][C]([C])[C];137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0326272 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+ UHFFFAOYSA WIYDYJDQKNCJRC 174.97668944506492 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0326272 0.7295505150762778
0.6504921076068549 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3 696.0;708.0;1044.0;1244.0;1044.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C])[C]([C])[C]([C])[C];97.1005:[C]([C])[C]([C])[C]([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]([C]C([C])=O)[C][C]([C])[C];137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0240637 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H17]+ UHFFFAOYSA GZFXCGAUFAQBLT 164.06038800275866 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0240637 0.7047959308813796
0.6237198702277607 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h5-6H,3-4,7-12H2,1-2H3 612.0;348.0;808.0;796.0;348.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]=[C][C][C][C];97.1005:[C]([C])[C][C]=[C][C][C];125.0941:[C](=[C])[C][C][C][C][C][C][O];137.1318:[C]([C])[C]=[C][C][C][C][C][C][C] 212.177630008 CNP0162411 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA BRPOZIBCZYYKOQ 157.30817133363533 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0162411 0.9916535406551115
0.6204366418640174 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h3-4,13H,2,5-12H2,1H3 448.0;348.0;708.0;796.0;348.0;1291.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];95.0858:[C]([C])=[C][C][C][C][C];97.1005:[C]([C])[C]=[C][C][C][C];125.0941:[C]([C])[C][C][C][C][C]O[C];137.1318:[C](=[C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0311687 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H17]+ UHFFFAOYSA HYVCKHXCUSZQLA 156.48010945101072 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0311687 0.8922332556489004
0.6159425914578304 InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3 448.0;348.0;796.0;696.0;612.0;820.0;972.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];93.0696:[C]([C])=[C][C][C][C]=[C];95.0858:[C]([C])=[C][C][C][C]=[C];97.1005:[C]([C])[C]=[C][C][C][C];121.1009:[C]([C])[C]=[C][C][C][C]=[C][C];125.0941:[C]([C])O[C][C]=[C][C][C][C] 212.177630008 CNP0314817 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;93.0696:[C7H10-H]+;95.0858:[C7H10]+H+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H13O]+ UHFFFAOYSA GCIRJCKOUVCUBZ 155.34666656258662 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5 7 35 883 883_CNP0314817 0.6508470367674377
0.6131402070738023 InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3 348.0;696.0;808.0;796.0;348.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C]=[C][C][C];97.1005:[C]([C])[C][C][C][C]=[C];125.0941:[C]([C])[C]=[C][C]([C])[C][C][O];137.1318:[C]([C])[C][C][C]=[C][C]([C])[C][C] 212.177630008 CNP0345239 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA NSCSPGLXFSPKCQ 154.63987817268907 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0345239 0.7663975798181596
0.6089067040907586 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-4H,5-12H2,1-2H3 448.0;348.0;808.0;796.0;348.0;1291.0 2 57.0691:[C]([C])=[C][C];83.0861:[C]([C])=[C][C][C][C];95.0858:[C](=[C])[C][C][C][C][C];97.1005:[C]([C])=[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]O[C][C];137.1318:[C](=[C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0308487 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H18-H]+ UHFFFAOYSA IOWSUZZEPMULFR 153.5721478591512 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0308487 1.0
0.6061053257680774 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3 696.0;1091.0;1044.0;1156.0;1044.0;1291.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C][C][C])[C][C][C];97.1005:[C]([C])[C]([C])[C]([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]1[C]C([C]C([C])([C])[C]1)=O;137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0188150 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H12O]+H+;137.1318:[C10H17]+ UHFFFAOYSA QIHMBTNCJUFMCE 152.86561320763568 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0188150 0.6810920053935374
0.5827315016483048 InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3 448.0;348.0;1244.0;1244.0;348.0;708.0 2 57.0691:[C]1[C][C]1[C];83.0861:[C]([C])[C][C]1[C][C]1;95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C])[C][C][C]1[C][C]1;125.0941:[C]([C][C][C])[C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C])[C][C][C] 212.177630008 CNP0418126 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA BWTASFYKDVYYKM 146.9705091635513 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0418126 0.7832045934510152
0.5636999905832173 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3 448.0;348.0;1172.0;1160.0;348.0;1291.0 2 57.0691:[C](=[C])[C][C];83.0861:[C](=[C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C](=[C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]O[C][C];137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0003547 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA VCVAXEYHJAFRGM 142.1705783832933 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0003547 0.958209394513804
0.5237205174847783 InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3 696.0;708.0;808.0;1244.0;796.0;1091.0 2 57.0691:[C]([C][C])[C];83.0861:[C]1[C][C][C][C][C]1;95.0858:[C]([C])[C]C([C])([C])[C];97.1005:[C]([C])C([C])([C])[C][C];125.0941:[C]1[C][C][C][C]([C]1)O[C][C];137.1318:[C]1[C][C][C]([C][C]1)C([C])([C])[C] 212.177630008 CNP0003347 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H18-H]+ UHFFFAOYSA YEVACTAGDANHRH 132.08736939124827 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0003347 0.856800757589738
0.5072525462738983 InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h14H,4-10H2,1-3H3 348.0;908.0;796.0;796.0;908.0;796.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])=[C]C([C])=O;83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]=C([C])[O];163.1116:[C]([C])[C][C][C][C]C(=[C][C])C([C])=O 212.177630008 CNP0345206 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA ZURBKLVBMRSBLE 127.93398810517108 57.0691_237.3;79.0211_345.5;83.0861_199.8;97.1005_399.6;125.0941_191.5;163.1116_220.6 6 35 883 883_CNP0345206 0.659968319753557
0.499967663585213 InChI=1S/C13H24O2/c1-12-10-8-6-4-2-3-5-7-9-11-13(14)15-12/h12H,2-11H2,1H3 696.0;796.0;1256.0;1256.0;796.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C][C])[C][C][C][C];125.0941:[C]([C][C])[C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C])[C][C][C] 212.177630008 CNP0233115 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA FXQRCXMLOZUIDC 126.0966703783546 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0233115 0.9236953884692707
0.4987524034264543 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0174932 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA RZZLMGATMUAJPX 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0174932 0.8755677316464552
0.4987524034264543 InChI=1S/C13H24O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C][C])[C][C]([C])[C];125.0941:[C][C][C][C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C])[C][C]([C])[C] 212.177630008 CNP0271081 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA PVESYPDFVMTIBG 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0271081 0.8886378896914642
0.4987524034264543 InChI=1S/C13H24O2/c1-3-11(2)7-4-5-8-12-9-6-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C][C][C][C]([C])[C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C][C][C]([C])[C])[C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C][C][C]([C])[C])[C][C][C][C] 212.177630008 CNP0351135 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA UXLFQDAATOVVOK 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0351135 0.8755677316464552
0.4970397017698134 InChI=1S/C13H24O2/c1-2-3-7-12-8-6-10-13(15-12)9-4-5-11-14-13/h12H,2-11H2,1H3 348.0;808.0;1528.0;1256.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]1[C][C][C]([C][C][C])O[C]1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0141835 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA NBWSJPXGVRZJTC 125.35821014820829 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0141835 0.6413025811613741
0.4867314378828614 InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;1056.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C][C])[C]([C])[C];95.0858:[C]([C][C][C])[C]([C])[C];97.1005:[C]([C][C][C])[C]([C])[C];125.0941:[C]([C][C][C][C][C])[C][C]=O;137.1318:[C][C][C][C][C][C][C][C]([C])[C] 212.177630008 CNP0157041 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA FWCJVEHVQQNKBH 122.75836650191104 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0157041 0.8745087359418434
0.4789939133348556 InChI=1S/C13H24O2/c1-4-5-6-7-12(14)11-8-9-15-13(2,3)10-11/h11H,4-10H2,1-3H3 348.0;1056.0;1551.0;1268.0;1068.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C][C][C][C][C]([C])[C];97.1005:[C][C][C][C][C]([C])[C];125.0941:[C]([C])[C][C][C]C([C][C])=O;137.1318:[C]([C])[C][C][C][C][C]([C][C])[C] 212.177630008 CNP0362822 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA DNIDXSUSAYZZIJ 120.8068881293342 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0362822 0.7721327661176767
0.4789210613065705 InChI=1S/C13H24O2/c1-3-11-7-5-6-9-13(14-11)10-8-12(4-2)15-13/h11-12H,3-10H2,1-2H3 696.0;808.0;1528.0;1528.0;808.0;808.0 2 57.0691:[C]([C][C])[C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C]1[C][C][C]([C][C])O1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0183166 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA SOXITGSDPZLVJM 120.78851414464252 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0183166 0.6156760775652255
0.4784836203714879 InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 696.0;796.0;1551.0;1551.0;796.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C][C][C][C][C][C][C];125.0941:[C][C][C][C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C][C])[C][C] 212.177630008 CNP0407259 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA IUDIJIVSWGWJNV 120.67818731869228 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0407259 0.9152422491515798
0.4422934458163784 InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3 696.0;796.0;1068.0;1168.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C][C])[C]([C])[C];121.1009:[C]1[C][C][C]([C])[C]C1([C])[C];125.0941:[C]1[C][C]([C])O[C]1[C]([C])[C];137.1318:[C]1[C][C][C]([C])[C]([C])C1([C])[C] 212.177630008 CNP0202515 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+ UHFFFAOYSA LJOISVFAMDWVFA 111.5506759930864 57.0691_237.3;83.0861_199.8;121.1009_328.8;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0202515 0.6184145086262651
0.4321750255120272 InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 448.0;348.0;1160.0;348.0;808.0 2 57.0691:[C](=[C])[C][C];83.0861:[C](=[C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C](=[C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O 212.177630008 CNP0247664 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+ UHFFFAOYSA FXNFFCMITPHEIT 108.99871273066638 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0247664 0.8654132740947927
0.4045348495380862 InChI=1S/C13H24O2/c1-3-6-12-8-5-10-13(15-12)9-4-7-11(2)14-13/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]1[C][C][C]([C][C])O[C]1[C];137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0146437 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA QXUAOIHBLJZVTQ 102.0275935706935 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0146437 0.6061286997118244
0.4045348495380862 InChI=1S/C13H24O2/c1-3-6-12-7-5-9-13(15-12)10-8-11(4-2)14-13/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C]1[C][C][C]([C][C])O1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0333346 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA SSLBJYJOPLKJSL 102.0275935706935 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0333346 0.5904965304914936
0.3979580990110754 InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2 696.0;796.0;1291.0;1291.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C][C][C][C][C][C][C];137.1318:[C]([C][C][C][C][C][C][C])[C][C] 212.177630008 CNP0157180 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA LUUDAJQADHSYHX 100.36887360984984 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;137.1318_395.4 5 35 883 883_CNP0157180 0.5528335334462612
0.3892927753401593 InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3 448.0;348.0;796.0;696.0;1291.0 2 57.0691:C(=[C])([C])[C];83.0861:[C]([C][C])C(=[C])[C];95.0858:[C]([C][C][C][C])[C]=[C];97.1005:[C]([C][C][C][C])[C]=[C];125.0941:[C]([C])[C]O[C][C][C]([C])[C] 212.177630008 CNP0185867 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA HIOFEMJTKIEZFX 98.18339534347987 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0185867 0.9028287874665832
0.3892927753401593 InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 448.0;348.0;796.0;696.0;1291.0 2 57.0691:C([C])([C])=[C];83.0861:[C]([C][C])=C([C])[C];95.0858:[C]([C][C][C][C])=[C][C];97.1005:[C]([C][C][C][C])=[C][C];125.0941:[C]([C])[C]O[C][C][C]([C])[C] 212.177630008 CNP0196713 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA POPNTVRHTZDEBW 98.18339534347987 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0196713 0.8500947287136181
0.3634401057096384 InChI=1S/C13H24O2/c1-10(2)6-8-13(4,5)12-14-9-7-11(3)15-12/h6,11-12H,7-9H2,1-5H3 448.0;1332.0;796.0;696.0;1068.0 2 57.0691:C([C])([C])=[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C]=[C][C])[C]([C])[C];97.1005:[C]([C]=[C][C])[C]([C])[C];125.0941:[C]([C]=[C][C])C([C])([C])[C][O] 212.177630008 CNP0066189 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H13O]+ UHFFFAOYSA QLBAUSZFMAQPMI 91.6631025360938 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0066189 0.571319409230206
0.3593422032784945 InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3 696.0;796.0;808.0;708.0;1256.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C]1[C][C]([C])[C][C][C]1;97.1005:[C]1[C][C]([C])[C][C][C]1;125.0941:[C]([C])[C]([C]([C])[C])[C]([C])[O] 212.177630008 CNP0083181 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA PELLUIPPBKHUAB 90.62957199054372 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0083181 0.8084923593686264
0.3473371633782611 InChI=1S/C13H24O2/c1-4-6-7-12(14)11-8-9-15-13(3,5-2)10-11/h11H,4-10H2,1-3H3 348.0;1056.0;1256.0;1056.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C]([C])[C][C];95.0858:[C]([C])[C]([C])[C][C][C];97.1005:[C]([C])[C]([C])[C][C][C];125.0941:[C]([C])[C][C]C([C]([C])[C])=O 212.177630008 CNP0362479 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+ UHFFFAOYSA LTSVEJHWYHDQFV 87.60178505663791 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0362479 0.7203309316852065
0.3227594015326877 InChI=1S/C13H24O2/c1-3-5-11-7-9-13(14-11)10-8-12(15-13)6-4-2/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;1428.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C]1[C][C][C]([C])O1 212.177630008 CNP0274890 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H14O-H]+ UHFFFAOYSA LPKNCNDPYXUXOL 81.40303629785792 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0274890 0.564626498206767
0.2692803824616152 InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3 348.0;808.0;808.0;1091.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])=C([C])[C]O[C][C][C] 212.177630008 CNP0002798 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+ UHFFFAOYSA LMBAQNNBRWRROG 67.91511151567164 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5 4 35 883 883_CNP0002798 0.6717161147441871
1.0 InChI=1S/C12H16O4/c1-7(2)4-5-12-9(13)6-8(15-3)10(14)11(12)16-12/h4,6,10-11,14H,5H2,1-3H3 808.0;1868.0;1044.0;808.0;1516.0;1416.0;1616.0;1308.0;1504.0;1868.0;796.0;908.0 2 79.0535:[C]([C]=C([C])[C])[C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:[C]([C])[C]1[C]([C][O])O1;101.0596:C(=[C])([C]([C])[O])O[C];105.0456:[C]([C]O[C])([C][O])[O];109.0638:[C]([C]=C([C])[C])[C]1[C]O1;120.9806:[C]1=[C]C([C]2[C]([C]1[O])O2)=O;138.9911:C1(=[C]C([C]2[C]([C]1[O])O2)=O)[O];141.0505:C(=[C])([C]([C]1[C]([C])O1)[O])O[C];153.0083:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[O] 224.104858992 CNP0355112 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;105.0456:[C4H6O3+2H]+H+;109.0638:[C7H10O-H]+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA YUODRAVGLILWNO 193.4311337581112 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0456_121.0;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 12 26 1013 1013_CNP0355112 0.9879402050308621
0.9902829670613864 InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15) 896.0;1256.0;1056.0;1256.0;896.0;696.0;796.0;448.0;1060.0;708.0;1408.0;1056.0 2 79.0535:[C]([C]=C([C])[C])[C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:C1([C])=[C]C(=O)O[C]1;101.0596:[C]([C])[C]([C])C(=O)[O];109.0638:[C]([C]=C([C])[C])[C][C]=O;109.1024:[C]([C]=C([C])[C])[C][C][C];135.1175:[C]([C]=C([C])[C])[C][C]C(=[C])[C];138.9911:[C]([C][C]C(=O)[O])=[C]C(=O)[O];141.0505:C([C][C]([C])C(=O)[O])(=[C])[C][O];153.0083:[C]([C][C]([C])C(=O)[O])=[C]C(=O)[O] 224.104858992 CNP0292647 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;135.1175:[C10H14]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA XXPVXRYPOYQVHN 191.5515570600303 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;138.9911_345.8;141.0505_86.5;153.0083_176.7 12 26 1013 1013_CNP0292647 0.9833309844035997
0.9883091324204044 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 1768.0;1504.0;1404.0;1604.0;1868.0;1144.0;1308.0;1404.0;1320.0;1244.0;1408.0;708.0;1044.0 2 79.0535:[C]([C])[C][C]=[C][C];91.0545:[C]([C])[C][C]=[C][C]=[C];93.0705:[C]([C])[C][C]=[C][C]=[C];95.0856:[C]([C])[C][C]=[C][C]=[C];97.1018:[C]([C])[C][C]=[C][C][C];99.0442:[C]([C])[C]=[C]O[C]=O;101.0596:[C]([C])[C]([C]([C])[O])[O];109.0638:[C]([C])[C][C]=C([C]=[C])[O];109.1024:[C]([C])[C][C]=[C][C][C][C];120.9806:C1(=[C])[C]=C([C][O])C(=O)O1;138.9911:[C]1[C]=C([C]([C][O])[O])C(=O)O1;141.0505:[C]1[C][C]=C([C]([C]1[O])[O])[C]=O;153.0083:C1(=[C])[C]=C([C]([C][O])[O])C(=O)O1 224.104858992 CNP0136413 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H8O]+H+;109.1024:[C8H12]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA DQNGMIQSXNGHOA 191.1697559875741 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 13 26 1013 1013_CNP0136413 0.9822235519081342
0.9168967500609396 InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 1256.0;1504.0;1404.0;1604.0;1404.0;1604.0;1244.0;1056.0;1268.0;1244.0;1244.0;1156.0;796.0 2 79.0535:[C]([C])[C]([C][C])[C];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])c([c][C][O])o;101.0596:[C]([C])c([c][C][O])o;102.97:[c]1[c]oc([C])[c]c1=O;109.0638:[C]1[C][C]([C])[C]([c][c]1)[O];109.1024:[C]([C])[C]1[C][C][c][c][C]1;116.9865:[C]([C])c1[c]c([c][c]o1)=O;120.9806:[c]1[c]o[c]c([C][O])c1=O;141.0505:[C]1[C][C][C](c(c1o)c=O)[O];153.0083:c1([C][O])[c]o[c]c([C][O])c1=O 224.104858992 CNP0228289 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;102.97:[C6HO2-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;116.9865:[C7H3O2-2H]+;120.9806:[C6H3O3-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA BFQQKLXDPGTJKC 177.35637790341508 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;102.97_269.0;109.0638_123.0;109.1024_121.0;116.9865_84.5;120.9806_384.2;141.0505_86.5;153.0083_176.7 13 26 1013 1013_CNP0228289 0.9584860162315256
0.8933812327442017 InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16) 1772.0;1672.0;1572.0;348.0;1672.0;1324.0;1224.0;1672.0;1572.0;1672.0;1784.0 2 79.0535:[C]([C])[C][C][c][c];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])[c][c]C(=O)[O];109.0638:[C]([C])[C][c][c]c([c])[O];109.1024:[C]([C])[C][C][C]c([c])[c];120.9806:[c]([c])[c]c([c]C(=O)[O])[O];138.9911:[c]([c]c(c([c])C(=O)[O])[O])[O];141.0505:[C]([C])[C][c]c([c][O])C(=O)[O];153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0321110 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA SXFKFRRXJUJGSS 172.80774472792996 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0321110 1.0
0.8846711134190588 InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3 1520.0;1144.0;708.0;1156.0;1056.0;1256.0;1060.0;1508.0;808.0;1320.0;808.0 2 79.0535:[C]([C])[C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1018:[C]([C])[C][C][C][C]=[C];99.0442:C([C])([C]=[C]O[C])=O;101.0596:[C]([C])[C]([C][C]=O)[O];102.97:C1([C]=[C]C([C]=[C]1)=O)=O;109.0638:[C]([C])[C][C][C][C][C]=O;120.9806:C1([C]=[C]C(C(=[C]1)[O])=O)=O;141.0505:[C]([C])[C](C(=[C][C]=O)[C]=O)[O];153.0083:C1([C]=C([C][O])C(C(=[C]1)[O])=O)=O 224.104858992 CNP0078442 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;102.97:[C6O2-H]+;109.0638:[C7H9O]+;120.9806:[C6H2O3-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA QEYTVHCFIMCNLT 171.12293647169912 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;102.97_269.0;109.0638_123.0;120.9806_384.2;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0078442 0.9320161791803254
0.8254416550466847 InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3 1056.0;1903.0;448.0;696.0;696.0;1072.0;1056.0;1256.0 2 79.0535:[C]([C])[C]([C])[C][C];99.0442:[C](=[C])[C]([C])O[C]=O;101.0596:C(=[C])([C]([C])[O])[C][O];109.0638:[C]([C])[C]([C])C([C]=[C])=O;120.9806:[C](=[C])C(=C([C]=O)[C]=O)[O];138.9911:[C](=[C])C(=C([C]=O)C(=O)[O])[O];141.0505:C1(=[C])[C]([C])OC([C]=C1[O])=O;153.0083:C1(=[C])[C]OC(C([C]=O)=C1[O])=O 224.104858992 CNP0192851 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA MBIXEABLQIFDCJ 159.66611518685195 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0192851 0.9019048366088508
0.8036764092680679 InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3 1408.0;448.0;696.0;1915.0;1715.0;1815.0;1072.0;1520.0;1056.0;1451.0 2 93.0705:[C]([C])[C]([C])[C][C][c];95.0856:[C]([C])[C]([C])[C][C][c];97.1018:[C]([C])[C]([C])[C][C][c];99.0442:c([C])(c([c])[O])c=O;101.0596:[C]([C])C([C][c]o)=O;109.0638:[C]([C])([C])C([C][c][c])=O;109.1024:[C]([C])[C]([C])[C][C][c][c];138.9911:c([C][C]=O)([c][c][O])oc=O;141.0505:c1([C])c([c]c([C])oc1=O)[O];153.0083:c1([C][C]=O)[c]c([c]c(=O)o1)[O] 224.104858992 CNP0330677 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H12]+H+;138.9911:[C6H4O4-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA CRWYBXBKGMHTRM 155.45603901937017 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0330677 0.9025468534411938
0.7772355628333366 InChI=1S/C12H16O4/c1-2-7-3-4-10(14)9-5-8(6-13)12(15)16-11(7)9/h5,7,11,13-14H,2-4,6H2,1H3 1604.0;1420.0;1144.0;796.0;1392.0;1492.0;1056.0;1268.0;1244.0 2 79.0535:[C]([C])[C][C][C][C];99.0442:[C]([C])[C][C]O[C]=O;101.0596:[C]([C])[C][C]O[C]=O;109.0638:[C]1[C][C]([C])[C][C]=C1[O];109.1024:[C]([C])[C]1[C][C][C]=[C][C]1;120.9806:[C]1=[C]C(=[C][O])[C]OC1=O;138.9911:C(=[C][C]=[C][O])([C][O])C(=O)[O];141.0505:[C]1[C][C][C]([C]=C1[O])O[C]=O;153.0083:C1(=[C]C(=[C][O])[C]OC1=O)[C][O] 224.104858992 CNP0355000 C12H16O4 79.0535:[C6H8-H]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA KPDHBJMYFIFZIJ 150.34155611597598 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0355000 0.8778246000118056
0.740397914720345 InChI=1S/C12H16O4/c1-12(7-6-10(13)16-12)9-4-2-8(3-5-9)11(14)15/h2,9H,3-7H2,1H3,(H,14,15) 796.0;1404.0;1868.0;1504.0;1404.0;348.0;448.0;908.0;808.0;1156.0;1056.0 2 79.0535:[C]1[C]=[C][C][C][C]1;93.0705:[C]([C])[C]([C][C])[C][C];95.0856:[C]([C])[C]([C])[C]([C])[C];97.1018:[C]([C])[C]([C])[C]([C])[C];99.0442:[C]1[C]C(=O)O[C]1[C];101.0596:[C]1[C]C(=O)O[C]1[C];105.0335:[C]1[C]=C([C][C][C]1)[C]=O;109.0638:[C]1[C]=C([C][C][C]1)[C]=O;109.1024:[C]1[C]=[C][C][C][C]1[C][C];135.1175:[C]1[C]=[C][C][C][C]1[C]([C])[C][C];141.0505:[C]([C]=[C]C(=O)[O])[C][C]([C])[O] 224.104858992 CNP0173541 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H11-2H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;109.1024:[C8H11+H]+H+;135.1175:[C10H14]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA GCRYIBHWJUPUMP 143.21600807649767 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;141.0505_86.5 11 26 1013 1013_CNP0173541 0.8615908193884103
0.7369185504137561 InChI=1S/C12H16O4/c1-7(2)3-4-12-8(15-10(12)14)5-11(6-13)9(12)16-11/h3,8-9,13H,4-6H2,1-2H3 1244.0;1056.0;1244.0;1504.0;1404.0;1604.0;1144.0;1504.0;1404.0;1404.0 2 93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:[C]1([C])[C]([C])C(=O)O1;101.0596:[C][C][C]([C][O])O[C];109.0638:[C]([C]=C([C])[C])[C][C]=O;109.1024:[C]([C]=C([C])[C])[C][C][C];138.9911:[C]1([C][O])[C]([C]2[C]OC2=O)O1;141.0505:[C]1([C]C2([C][O])[C]([C]1[C])O2)[O];153.0083:[C]1([C][O])[C](C2([C])[C]OC2=O)O1 224.104858992 CNP0229485 C12H16O4 93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H12]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA NOIVROLINHAPPT 142.54299069391666 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0229485 0.8578598267331667
0.7191649600672863 InChI=1S/C12H16O4/c1-4-5-8-6-9(15-2)7-10(16-3)11(8)12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14) 1784.0;1572.0;1572.0;1684.0;1684.0;1584.0;1784.0;1224.0;1324.0;1784.0;1572.0 2 79.0535:[C]([C])[C]c([c])[c];91.0545:[C]([C])[C][c][c][c][c];93.0705:[C]([C])[C][c][c][c][c];95.0856:[C]([C])[C][c][c][c][c];99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];105.0335:[C]([C])[C]c([c])[c][C]=O;109.0638:[C]([C])[c][c]c([c])O[C];138.9911:[c]([c]c([c]C(=O)[O])O[C])[O];141.0505:[C]([C])[c]c([c]O[C])C(=O)[O];153.0083:c([c])([c]c([c]C(=O)[O])O[C])[O] 224.104858992 CNP0339490 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA XGIXMYBCHAOXRC 139.10889358492196 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0339490 0.9434508043409647
0.7183474683091532 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,15H,4-5H2,1-3H3 696.0;1056.0;348.0;1903.0;1703.0;1803.0;1144.0 2 93.0705:[C]([C][C]([C])[C])[C][c];95.0856:[C]([C][C]([C])[C])[C][c];97.1018:[C]([C][C]([C])[C])[C][c];99.0442:c([C])([c])oc([c])[O];138.9911:[c]1[c]c(c([C]=O)c([O])o1)=O;141.0505:[C]([C][C][C])C([c]c([O])o)=O;153.0083:c1([C])[c]c(c([C]=O)c([O])o1)=O 224.104858992 CNP0009406 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA KEFMUJJCHGSTPO 138.95076522730835 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0009406 0.8715459103910205
0.7183279226543154 InChI=1S/C12H16O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h6-7,13-14H,3-5H2,1-2H3 1684.0;1584.0;1572.0;708.0;1684.0;1584.0;1784.0;1672.0;2167.0;1324.0 2 79.0535:[C]([C])[C][c][c][c];91.0545:[C]([C])[C][c][c][c][c];93.0705:[C]([C])[C][c][c][c][c];95.0856:[C]([C])[C][c][c][c][c];99.0442:[C]([C])OC([c][c])=O;101.0596:[C]([C])O[C][c][c][O];109.0638:[C]([C])[C][c][c]c([c])[O];138.9911:c([c])([c]c([c]C(=O)[O])[O])[O];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0111951 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA HCWSSRCTMYFELV 138.94698448913306 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0111951 0.9142330003964014
0.7150004668826672 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 696.0;1156.0;348.0;1903.0;1703.0;1803.0;1144.0 2 93.0705:[C]([C][C]([C])[C])[C][c];95.0856:[C]([C][C]([C])[C])[C][c];97.1018:[C]([C][C]([C])[C])[C][c];99.0442:[C]([C])C([c][c][O])=O;138.9911:[c]1[c]c(c([C]=O)c(=O)o1)[O];141.0505:c([C])([c]c([c]C([C])=O)[O])o;153.0083:c1([C])[c]c(c([C]=O)c(=O)o1)[O] 224.104858992 CNP0246458 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA AJFJTORMMHWKFW 138.30335094669314 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0246458 0.8660892395783811
0.7086034177517971 InChI=1S/C12H16O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4,9,11,14-15H,5H2,1-3H3 1056.0;696.0;1880.0;1256.0;1680.0;1780.0;1420.0;1056.0;1244.0;960.0;1616.0 2 79.0535:C([C])(=[C][C])[C]=[C];91.0545:C([C])(=[C][C])[C][C][C];93.0705:C([C])(=[C][C])[C][C][C];95.0856:C([C])(=[C][C])[C][C][C];99.0442:C([C])(C([C])([C])[O])=O;101.0596:[C]([C])[C]([C]([C])[O])[O];105.0335:C1([C])=[C]C(=[C])[C][C]O1;109.0638:C1([C])=C([C])O[C][C][C]1;109.1024:C([C])(=[C][C])C(=[C])[C][C];141.0505:[C]1=[C]C(C([C])([C]([C]1)[O])[O])=O;153.0083:[C]1=[C]C([C]([C]([C]1[C][O])[O])[O])=O 224.104858992 CNP0260370 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H9O2]+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA SFZUIGFAXCQTLI 137.06596248060262 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0260370 0.8450817940896146
0.6749257708567977 InChI=1S/C12H16O4/c1-2-3-8-16-11(14)9-12(15)6-4-10(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3 1256.0;1044.0;1244.0;796.0;348.0;708.0;1191.0 2 99.0442:[C]([C])[C]OC([C])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:[C]1=[C]C([C]=[C][C]1[C])=O;109.0638:[C]1=[C][C][C]=[C]C1([C])[O];138.9911:[C](=[C][C]=O)[C]([C]C(=O)[O])[O];141.0505:[C](=[C])[C]([C]C(=O)O[C][C])[O];153.0083:[C](=[C][C]=O)[C]([C]C(=O)O[C])[O] 224.104858992 CNP0303379 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA DVSNLDWAUDAFNG 130.55165705939754 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0303379 0.8292111038623511
0.6746637024578204 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,11H,4-5H2,1-3H3 696.0;1056.0;348.0;1539.0;1439.0;1144.0 2 95.0856:[C]([C][C]([C])[C])[C][C];97.1018:[C]([C][C]([C])[C])[C][C];99.0442:[C]([C])C([C][C]=O)=O;138.9911:[C]1=[C]C([C]([C]=O)C(=O)O1)=O;141.0505:[C]([C][C][C])C([C]C(=O)[O])=O;153.0083:C1([C])=[C]C([C]([C]=O)C(=O)O1)=O 224.104858992 CNP0076285 C12H16O4 95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA WTGPGNLNHDAYHA 130.5009648718612 95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0076285 0.8286877439433975
0.6727115513829135 InChI=1S/C10H15F3O2/c1-6-3-4-8(5-7(6)2)15-9(14)10(11,12)13/h6-8H,3-5H2,1-2H3 796.0;1639.0;796.0;808.0;708.0;1044.0;1144.0 2 95.0856:[C]1[C][C][C]([C])[C][C]1;97.1018:[C]1[C][C][C]([C])[C][C]1;99.0442:[C]([C])[C]([C])O[C]=O;101.0596:[C]([C])[C]([C])O[C]=O;138.9911:[C]([C])OC(C(F)(F)F)=O;141.0505:[C]([C])([C])O[C]C(F)(F)F;153.0083:[C]([C])([C])OC(C(F)(F)F)=O 224.10241438 CNP0328320 C10H15F3O2 95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;138.9911:[C4H3F3O2-H]+;141.0505:[C5H5F3O+2H]+H+;153.0083:[C5H5F3O2-H]+ UHFFFAOYSA VHHJIRFTBAIYAS 130.12335807617484 95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0328320 0.8245182535155243
0.671249858840326 InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)11(15-3)10(8)13/h5-7,13H,1-4H3 1784.0;1584.0;1224.0;1684.0;1684.0;1572.0;1672.0;1324.0;2167.0;1324.0 2 79.0535:[C]([C])([C])c([c])[c];91.0545:[c][c]c([C]([C])[C])[c];93.0705:[c]([c][c][C]([C])[C])[c];95.0856:[c]([c][c][C]([C])[C])[c];99.0442:[c]([c])[c]C(=O)O[C];101.0596:[c]([c][C]O[C])O[C];109.0638:[c][c]c([C]([C])[C])[c][O];138.9911:c([c])(c([c][O])[O])C(=O)O[C];141.0505:[c]([c])c([c]O[C])C(=O)O[C];153.0083:[c]([c])c(c([c][O])[O])C(=O)O[C] 224.104858992 CNP0236420 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA NYCNVIRWOMOART 129.84062123045635 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0236420 0.9039175385982842
0.6704971077776556 InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3 1439.0;696.0;1539.0;1439.0;1451.0;1651.0;696.0;696.0;1056.0;696.0;1815.0 2 79.0535:[C](=[C])[C][C][C]=[C];91.0545:[C][C]=[C][C][C][C]=[C];93.0705:[C][C]=[C][C][C][C]=[C];95.0856:[C]([C]=[C][C][C])[C][C];97.1018:[C]([C]=[C][C][C])[C][C];99.0442:[C]([C]=[C][C][O])[C]=O;101.0596:[C]([C])([C])OC([C])=O;105.0335:[C](=[C])C([C][C]=[C][C])=O;109.0638:[C][C]=[C]C([C][C]=[C])=O;109.1024:[C]([C]=[C][C][C][C])[C][C];141.0505:[C]([C]=[C][C]=O)[C]([C])O[C]=O 224.104858992 CNP0356205 C12H16O4 79.0535:[C6H6]+H+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;109.1024:[C8H11+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA BKNQGBKAJUUPBQ 129.6950157389664 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 11 26 1013 1013_CNP0356205 0.8276895055805497
0.6653507408603069 InChI=1S/C12H16O4/c1-3-4-8-5-11-9(7-15-8)10(14-2)6-12(13)16-11/h6,8H,3-5,7H2,1-2H3 1068.0;1144.0;808.0;1156.0;1056.0;1068.0 2 99.0442:[C]1[C]c([c][C]O1)o;109.0638:[C]([C])[C]1[C][c][c][C]O1;120.9806:c1([C][O])[c][c]c(=O)o[c]1;138.9911:c1([C][O])c([c]c(=O)o[c]1)[O];141.0505:[C]1([C])[C]c([c][C]O1)oc=O;153.0083:c1([C][O])c([c]c(=O)o[c]1)O[C] 224.104858992 CNP0355868 C12H16O4 99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;120.9806:[C6HO3]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA MTOZXGOYXQPCBP 128.6995481514084 99.0442_98.0;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0355868 0.8359136062307877
0.6590242910974925 InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3 796.0;696.0;1244.0;1244.0;1044.0;1144.0;1044.0;1144.0;696.0 2 79.0535:[C]([C])=[C][C][C]=[C];91.0545:[C]([C])=[C][C]([C]=[C])[C];93.0705:[C]([C])=[C][C]([C]=[C])[C];95.0856:[C]([C])=[C][C]([C]=[C])[C];99.0442:C([C])([C]([C][C])[O])=O;101.0596:C([C])([C]([C][C])[O])=O;109.0638:[C]([C])=[C][C][C]=[C][C]=O;141.0505:[C]1=[C][C][C]([C][O])[C](C1=O)[O];153.0083:[C](=[C])C([C]([C][C]([C]=O)[O])[O])=O 224.104858992 CNP0317008 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA SSXSKRMBIBHWCM 127.47581580112347 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0317008 0.8198709173260607
0.6480770372737022 InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3 796.0;896.0;1244.0;1244.0;1044.0;1144.0;1044.0;1144.0;696.0 2 79.0535:[C]([C])=[C][C][C]=[C];91.0545:[C]([C])=[C][C]([C]=[C])[C];93.0705:[C]([C])=[C][C]([C]=[C])[C];95.0856:[C]([C])=[C][C]([C]=[C])[C];99.0442:[C]([C])(C([C][C])=O)[O];101.0596:[C]([C])(C([C][C])=O)[O];109.0638:[C]([C])=[C][C][C]=[C][C]=O;141.0505:[C]1=[C][C][C]([C]=O)[C](C1=O)[O];153.0083:[C](=[C])C([C]([C]C([C][O])=O)[O])=O 224.104858992 CNP0159965 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA HVMKQUCBQJNJSQ 125.35827608244992 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0159965 0.8157157052960939
0.6323529183989463 InChI=1S/C12H16O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h6,13-14H,4-5H2,1-3H3 1784.0;1224.0;1684.0;1684.0;1584.0;1784.0;1224.0;2167.0;1324.0 2 91.0545:[C]([C])[c][c][c][c][C];93.0705:[C]([C])[c][c][c][c][C];95.0856:[C]([C])[c][c][c][c][C];99.0442:c([C])(c([c])[O])[c][O];101.0596:[C]([C])O[C][c][c][O];109.0638:[C]([C])[c][c]c([c][C])[O];138.9911:c([C])([c][O])c([c]C(=O)[O])[O];141.0505:[C]([C])OC([c]c([c][C])[O])=O;153.0083:c([C])(c([c])[O])c([c]C(=O)[O])[O] 224.104858992 CNP0247404 C12H16O4 91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA DNSCHDOSMCTZQT 122.31674194115854 91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0247404 0.8528926940016874
0.6239053012975143 InChI=1S/C12H16O4/c1-5-16-12(15)9-6(2)7(3)10(13)8(4)11(9)14/h13-14H,5H2,1-4H3 1784.0;1224.0;1772.0;1684.0;1584.0;1784.0;1672.0;2167.0;1324.0 2 91.0545:[c]([C])c([C])[c][c][C];93.0705:[c]([C])c([C])[c][c][C];95.0856:[c]([C])c([C])[c][c][C];99.0442:[c]([C])[c]C(=O)O[C];101.0596:[C]([C])O[C][c][c][O];109.0638:[c]([C])c([C])c([c][C])[O];138.9911:c([C])([c][O])c([c]C(=O)[O])[O];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:c([C])([c][O])c([c]C(=O)O[C])[O] 224.104858992 CNP0118542 C12H16O4 91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA NHKFCDQZJNYGKZ 120.68270978767416 91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0118542 0.8409599284137694
0.6129509168218333 InChI=1S/C12H16O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h6-7,13-14H,3-5H2,1-2H3 1684.0;1324.0;708.0;1572.0;348.0;708.0 2 99.0442:[C]([C])[C]OC([c])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:c1([C])[c][c][c]c([c]1)[O];138.9911:c([c])([c]c([c]C(=O)[O])[O])[O];141.0505:[C]([C])[C][C]OC([c][c][O])=O;153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0144317 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;138.9911:[C6H4O4-H]+;141.0505:[C7H10O3-H]+;153.0083:[C7H4O4]+H+ UHFFFAOYSA LOBYWCBIQXKGTC 118.56379077892096 99.0442_98.0;101.0596_186.4;105.0335_136.4;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0144317 0.8344868128850486
0.6061402074856856 InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)10(13)11(8)15-3/h5-7,13H,1-4H3 1784.0;1584.0;1772.0;1684.0;1684.0;1572.0;1672.0;1324.0;1572.0 2 79.0535:[C]([C])([C])c([c])[c];91.0545:[c][c]c([C]([C])[C])[c];93.0705:[c]([c][c][C]([C])[C])[c];95.0856:[c]([c][c][C]([C])[C])[c];99.0442:[c]([c])[c]C(=O)O[C];109.0638:[c][c]c([C][C])[c]O[C];138.9911:c([c])(c([c][O])[O])C(=O)O[C];141.0505:[c]([c][c])c([c][O])C(=O)O[C];153.0083:[c]([c])c(c([c][O])[O])C(=O)O[C] 224.104858992 CNP0262314 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA RHHIGWXDYNQKCV 117.24638755033293 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0262314 0.8748956255266263
0.6041756704160487 InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3 1784.0;1572.0;1684.0;796.0;348.0;708.0;2167.0 2 99.0442:[C]([C])[C]OC([C])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:[c]1[c][c][c]c([C])c1[O];109.0638:[C]([C])[C][C]O[C][C][c];138.9911:c([c][c][O])([C]C(=O)[O])[c][O];141.0505:[C]([C])[C]OC([C][c][c][O])=O;153.0083:c([c][c][O])([C]C(=O)[O])c([c])[O] 224.104858992 CNP0119173 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H11O-2H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA OBADRPDESHGLDQ 116.86638491764322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0119173 0.8159469462431282
0.6006027711079465 InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14) 1144.0;1404.0;1868.0;1504.0;1404.0;696.0;1060.0;1056.0;1256.0;1056.0 2 79.0535:[C][C]=[C][C]([C])[C];93.0705:[C]([C])[C]([C][C])[C][C];95.0856:[C]([C])[C][C][C][C][C];97.1018:[C]([C])[C][C][C][C][C];99.0442:[C]([C])C(=[C])C(=O)[O];101.0596:[C]([C])([C])[C]C(=O)[O];109.0638:[C][C]=C([C]([C])[C])[C]=O;109.1024:[C]1[C]=[C][C]([C])[C][C][C]1;135.1175:[C]1[C]=[C][C]([C])[C][C][C]1[C][C];141.0505:[C]([C])([C][C][O])C(=[C])C(=O)[O] 224.104858992 CNP0078617 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H11-2H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;109.1024:[C8H10+2H]+H+;135.1175:[C10H15]+;141.0505:[C7H9O3]+ UHFFFAOYSA APKHNFGELYOESS 116.17527495367344 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;141.0505_86.5 10 26 1013 1013_CNP0078617 0.7930001990916349
0.5890261535969598 InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3 1320.0;448.0;1156.0;1056.0;1256.0;960.0;1060.0;1520.0;796.0 2 79.0535:[C](=[C][C])[C]([C])[C];91.0545:[C](=[C][C]=[C])[C]([C])[C];93.0705:[C](=[C][C]=[C])[C]([C])[C];95.0856:[C](=[C][C]=[C])[C]([C])[C];99.0442:C([C])(C([C])([C])[O])=O;101.0596:C([C])(C([C])([C])[O])=O;105.0335:[C](=[C][C][C]=O)[C]([C])[C];109.0638:[C](=[C][C]=[C])C([C])([C])[O];141.0505:[C]1=[C]C(C([C])([C]C1=O)[O])=O 224.104858992 CNP0323418 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA YFSJQGDPFJQBQL 113.93599670343929 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0323418 0.787365550567481
0.5799211039198063 InChI=1S/C12H16O4/c1-2-3-4-10-12(15)6-5-8(13)7-9(12)11(14)16-10/h7,10,15H,2-6H2,1H3 1044.0;1144.0;808.0;1044.0;1144.0;1268.0 2 99.0442:[C]([C])[C][C]O[C]=O;101.0596:[C]([C])[C][C]O[C]=O;116.9865:[C]1[C]C([C]=C([C]=O)[C]1)=O;138.9911:[C]([C]=C1C(=O)O[C][C]1[O])=O;141.0505:[C]([C])[C]1[C](C(=[C])C(=O)O1)[O];153.0083:[C]1[C]C([C]=C(C(=O)[O])[C]1[O])=O 224.104858992 CNP0350681 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;116.9865:[C7H3O2-2H]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA TWBZWZKEWXLOTH 112.17479662146356 99.0442_98.0;101.0596_186.4;116.9865_84.5;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0350681 0.783147648455478
0.5798793430252812 InChI=1S/C12H16O4/c1-7(9(3)16-6-13)11-4-10(14)5-12(15)8(11)2/h4-7,9,14-15H,1-3H3 1672.0;1572.0;1684.0;1584.0;1784.0;1224.0;348.0;708.0;1572.0;1684.0 2 79.0535:[C]([C])c([c])[c][C];93.0705:[C]([C])([C][C])[c][c][C];95.0856:[C]([C])([C][C])[c][c][C];97.1018:[C]([C])([C][C])[c][c][C];99.0442:[c]([C])c([c][c][O])[O];101.0596:[C]([C])[C]([C])O[C]=O;105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[C]([C])c([c])c([C])[c][O];109.1024:[C]([C])([C][C])c([c])[c][C];141.0505:[C]([C])([C][c][c][c][O])O[C]=O 224.104858992 CNP0225564 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA XUZKAVLWQWBRNE 112.16671876428882 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 10 26 1013 1013_CNP0225564 0.8143035604723254
0.573441785790592 InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3 1684.0;1772.0;908.0;1672.0;1224.0;1772.0;1584.0;1684.0 2 79.0535:[C]([C])([C])[c][c][c];99.0442:c([C])([c])c([c][O])[O];101.0596:[C]([C])[c]c([c][O])[O];109.0638:[C]([C])([C])c([c][c])[c][O];109.1024:[C]([C])([C])[c][c][c][c][C];138.9911:C([C])(=O)O[c][c]c([c][O])[O];141.0505:c1([C])[c]c([c]c(c1[O])[O])[O];153.0083:[c]([c][c]OC([C])=O)c([c][O])[O] 224.104858992 CNP0303777 C12H16O4 79.0535:[C6H8-H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA LUQKEEYCYFXGGE 110.92149476975015 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0303777 0.84883290353465
0.5734119106474408 InChI=1S/C12H16O4/c1-6(2)10-9(14)5-7(3)12(11(10)15)16-8(4)13/h5-6,14-15H,1-4H3 1584.0;1772.0;908.0;1672.0;1224.0;1772.0;1572.0;1784.0 2 79.0535:[C]([C])([C])[c][c][c];99.0442:[c]([C])[c]OC([C])=O;101.0596:[C]([C])c([c][O])[c][O];109.0638:[C]([C])[c]c([c][c][C])[O];109.1024:[C]([C])([C])[c][c][c][c][C];138.9911:C([C])(=O)O[c]c([c][c][O])[O];141.0505:c1([C])[c]c([c]c(c1[O])[O])[O];153.0083:[c]([c][c][O])c([c][O])OC([C])=O 224.104858992 CNP0106358 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA YKPFWHJVEQXRMS 110.91571598693922 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0106358 0.8414568320320222
0.5724530038952851 InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,15-16H,4-5H2,1-3H3 1044.0;696.0;1044.0;1144.0;1224.0;1967.0 2 99.0442:[C]([C])C([C]=[C][O])=O;101.0596:C([C])([C])([C][O])[C][O];109.0638:[C]([C])[C][C][C]C([C])=O;138.9911:C([C]=[C][O])(C([C]=O)=[C][O])=O;141.0505:[C]([C])[C]C(C([C]=O)=[C][O])=O;153.0083:C([C])(C(C([C]=[C][O])=O)=[C][O])=O 224.104858992 CNP0107440 C12H16O4 99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H8O]+H+;138.9911:[C6H3O4]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA QTASNIXUBFLXQO 110.73023356670144 99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0107440 0.7772623438964925
0.5371358829169348 InChI=1S/C12H16O4/c1-8-4-5-10(15-2)6-9(13)7-11(8)12(14)16-3/h4-6,8,11H,7H2,1-3H3 1056.0;796.0;1256.0;696.0;696.0;1156.0;796.0 2 79.0535:[C](=[C][C][C])[C]=[C];99.0442:C([C]=[C]O[C])([C])=O;101.0596:[C]([C])[C]C(=O)O[C];105.0335:[C](=[C][C][C])[C]=[C][C]=O;109.0638:[C](=[C][C][C])C(=[C])O[C];141.0505:[C]([C])[C]([C][C]=O)C(=O)O[C];153.0083:C([C]=[C][O])([C][C]C(=O)O[C])=O 224.104858992 CNP0143882 C12H16O4 79.0535:[C6H6]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H10O-H]+;141.0505:[C7H10O3-H]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA JJFGPKSBGIFXSO 103.89880281478678 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0143882 0.7609242155186601
0.5325237067593207 InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3 1332.0;448.0;1168.0;1068.0;1268.0;708.0;1520.0;808.0 2 79.0535:C([C])(=[C][C][C])[c];91.0545:C([C])(=[C][C][C])[c][c];93.0705:C([C])(=[C][C][C])[c][c];95.0856:C([C])(=[C][C][C])[c][c];99.0442:c([C])([c]O[C])c=O;101.0596:[C](=[C][C]([C])[O])[c]o;109.0638:C([C])(=[C][C]([C])[O])[c][c];141.0505:c1([C])c([c][c]oc1=O)O[C] 224.104858992 CNP0187211 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA FXQRSXWMFRVMOS 103.00666435152736 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0187211 0.7692391127365548
0.5325237067593207 InChI=1S/C12H16O4/c1-8(13)5-4-6-10-7-11(15-3)9(2)12(14)16-10/h4,6-8,13H,5H2,1-3H3 1332.0;448.0;1168.0;1068.0;1268.0;708.0;1520.0;808.0 2 79.0535:[C]([C]=[C][c])[C][C];91.0545:[C]([C]=[C][c][c])[C][C];93.0705:[C]([C]=[C][c][c])[C][C];95.0856:[C]([C]=[C][c][c])[C][C];99.0442:c([C])([c]O[C])c=O;101.0596:[C]([C]=[C][c]o)[C][O];109.0638:[C]([C]=[C][c][c])[C]([C])[O];141.0505:c1([C])c([c][c]oc1=O)O[C] 224.104858992 CNP0428983 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA FZRONMQCTKLDIC 103.00666435152736 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0428983 0.765224990467846
0.5256366126304103 InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h10H,4-6H2,1-3H3 1044.0;696.0;1044.0;696.0;1539.0 2 99.0442:C([C])([C])([C]=O)[C]=O;109.0638:[C]([C])[C][C][C]C([C])=O;138.9911:C([C][C]=O)([C]([C]=O)[C]=O)=O;141.0505:[C]([C])[C]C([C]([C]=O)[C]=O)=O;153.0083:C([C])([C](C([C][C]=O)=O)[C]=O)=O 224.104858992 CNP0329604 C12H16O4 99.0442:[C5H6O2]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H3O4]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA BNZBFYLKXOKGAO 101.67448592587338 99.0442_98.0;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 5 26 1013 1013_CNP0329604 0.7492762730366903
0.5086376037497271 InChI=1S/C12H16O4/c1-9(7-13)2-3-11-6-10(8-14)4-5-16-12(11)15/h2,4-6,11,13-14H,3,7-8H2,1H3 1156.0;448.0;1520.0;1320.0;1420.0;708.0;1268.0;1056.0 2 79.0535:[C]([C]=C([C])[C])[C];91.0545:[C]([C]=C([C])[C])[C][C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];99.0442:[C](=[C]C(=[C])[C][O])[O];105.0335:[C]([C]=C([C])[C])[C][C]=O;109.0638:[C]=[C]C(=[C][C][C])[C][O];141.0505:[C]1=[C]C(=[C][C]C(=O)O1)[C][O] 224.104858992 CNP0108219 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H6O2]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA QFVFHHAIWPKYPM 98.38634836531864 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;105.0335_136.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0108219 0.74546000594458
0.5048870370692137 InChI=1S/C12H16O4/c1-12-5-4-9(14)11(16-7-6-13)8(12)2-3-10(12)15/h6,8,11H,2-5,7H2,1H3 1539.0;1044.0;1539.0;1439.0;1639.0;1044.0;1144.0;796.0;1439.0 2 79.0535:[C]1[C][C][C]([C])[C]1;93.0705:[C]1[C][C]C([C])([C])[C]1;95.0856:[C]1[C][C]C([C])([C])[C]1;97.1018:[C]1[C][C]C([C])([C])[C]1;99.0442:[C][C]C([C]O[C])=O;101.0596:[C][C]C([C]O[C])=O;109.0638:[C]1[C][C]C([C])([C])C1=O;109.1024:[C]1[C][C]C([C])([C][C])[C]1;141.0505:[C]([C]=O)O[C]([C][C])C([C])=O 224.104858992 CNP0344354 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H10O-H]+;109.1024:[C8H12]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA QHDZYIIFEBVIOF 97.66087200007152 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 9 26 1013 1013_CNP0344354 0.7433795991882486
0.4969899394521038 InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15) 1784.0;1324.0;1684.0;1672.0;808.0;908.0 2 99.0442:[c]([c][c]O[C])[c][O];105.0335:[c]1[c][c][c]c([C])c1[O];109.0638:[c]1[c][c][c]c([C])c1[O];138.9911:c([c][c][O])([C]C(=O)[O])[c][O];141.0505:[c]([c])c(c([c])[C]C(=O)[O])[O];153.0083:c([c][c][O])([C]C(=O)[O])c([c])[O] 224.104858992 CNP0310362 C12H16O4 99.0442:[C5H5O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA TUTWQVWAOIMZDH 96.13332745459547 99.0442_98.0;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0310362 0.798720308222998
0.4925415015317556 InChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3 1056.0;1256.0;1256.0;1044.0;1144.0;1156.0;796.0 2 79.0535:[C]([C])=[C][C][C]=[C];99.0442:[C]([C]C(=O)O[C])[C];101.0596:[C]([C]C(=O)O[C])[C];105.0335:[C]([C])=[C][C][C]=[C][C]=O;109.0638:[C]([C])=[C][C]C(=[C])O[C];141.0505:[C]([C]C(=O)O[C])C([C]=[C])=O;153.0083:[C]([C]C(=O)O[C])C([C]=[C][O])=O 224.104858992 CNP0268953 C12H16O4 79.0535:[C6H6]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H10O-H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA WEXBONOFEQOHQL 95.27286106420996 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0268953 0.7387463028604091
0.4792468665412248 InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h5-6,8,14H,3-4,7H2,1-2H3 1572.0;1784.0;1584.0;1684.0;1224.0;348.0;708.0;1572.0 2 79.0535:[C]([C])c([c][c])[c];91.0545:[C]([C][C])c([c][c])[c];93.0705:[C]([C][C])c([c][c])[c];95.0856:[C]([C][C])c([c][c])[c];99.0442:c([c])(c([c])O[C])[O];101.0596:[C][C][C]OC([C])=O;105.0335:[c]1[c]c([C])[c][c]c1[O];109.0638:[c][c]c([C])[c][c]O[C] 224.104858992 CNP0149833 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+ UHFFFAOYSA HWPCWZNRZMBRPO 92.70126474509132 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0 8 26 1013 1013_CNP0149833 0.7931196421158146
0.4762370237909062 InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3 2044.0;1080.0;1224.0;348.0;708.0;2044.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]1([C])[C]([C])O[C]O1;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]([C])[C]([C])O[C][c][c];141.0505:[c]([c]c(c([c])[O])O[C])[C][O];153.0083:[c]1[c]c([c]c(c1[O])[O])[C]([O])[O] 224.104858992 CNP0203540 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA JZJHVHUFPUYAJF 92.11906744946356 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0203540 0.7573152555341641
0.4729101613824004 InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3 2067.0;908.0;2167.0;1967.0;2067.0;1224.0;1324.0;1784.0;1224.0 2 79.0535:[C]([C][C][C])[c][c];91.0545:[C]([C][C][C])c([c])[c];93.0705:[C]([C][C][C])c([c])[c];95.0856:[C]([C][C][C])c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C]C([C])=O)[c][c][c];109.0638:[C]([C]C([C])=O)c([c])[c];141.0505:[c]1[c]c(c(c([c]1)[O])O[C])[O] 224.104858992 CNP0336818 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA HPJRLEYPKSKARF 91.47554868192906 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0336818 0.795044796450377
0.4681534859077877 InChI=1S/C12H16O4/c1-3-9(14)4-5-10-6-7-11(16-10)12(15)8(2)13/h6-8,13H,3-5H2,1-2H3 2298.0;448.0;2198.0;2098.0;2298.0;1355.0;1903.0;1455.0;2198.0 2 79.0535:[C]([C])[C][C][C][c];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])(C([c][c])=O)[O];101.0596:[C]([C]C([C])=O)[c]o;109.0638:[C]([C])C([C][C][c][c])=O;109.1024:[C]([C])[C][C][C][c][c][c];141.0505:[c]1[c][c]oc1C([C]([C])[O])=O 224.104858992 CNP0434008 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;109.1024:[C8H11+H]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA SHVLDFMVBSKNIK 90.55545955195532 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 9 26 1013 1013_CNP0434008 0.7433116175067664
0.4599024629588659 InChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3 2032.0;1572.0;1268.0;1168.0;808.0;808.0;1156.0;1672.0 2 79.0535:[c]([c][c])[c][c][C];91.0545:[c]1[c][c][c]c([C])[c]1;99.0442:[C]([C])[C]([C][C][O])[O];101.0596:[C]([C])([C]([C][C])[O])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];105.0456:[C]([C][C][O])([C][O])[O];109.0638:[c]([c])c1[c][C]O[C]1[C];141.0505:[c]1[C]O[C]([C][C]([C][O])[O])[c]1 224.104858992 CNP0230196 C12H16O4 79.0535:[C6H5+H]+H+;91.0545:[C7H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H7O+H]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA VWNBIHJYLBWFKS 88.95945482828117 79.0535_211.3;91.0545_269.0;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0230196 0.76466021401157
0.454223948991783 InChI=1S/C12H16O4/c1-7-4-8-5-10(14-2)12(15-3)11(13)9(8)6-16-7/h5,7,13H,4,6H2,1-3H3 2044.0;1572.0;2144.0;1944.0;2044.0;1224.0;1324.0;1784.0;1224.0 2 79.0535:[C]([C])[C][c][c][C];91.0545:[C]([C])[C]c([c])[c][C];93.0705:[C]([C])[C]c([c])[c][C];95.0856:[C]([C])[C]c([c])[c][C];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]1([C])[C][c]c([C]O1)[c];109.0638:[C]1([C])[C]c([c])[c][C]O1;141.0505:c([c])(c(c([c])[O])O[C])O[C] 224.104858992 CNP0147564 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA HPQCCEMROSJHPU 87.86105343356705 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0147564 0.7626001280529058
0.4516696799171465 InChI=1S/C12H16O4/c1-2-3-11(14)16-12-5-4-9(13)8-10(12)15-7-6-12/h4-5,10H,2-3,6-8H2,1H3 1044.0;1056.0;1056.0;1156.0;1268.0;1056.0 2 99.0442:[C]1[C][C]([C]([C])O1)[O];101.0596:[C]1[C][C]([C]([C])O1)[O];105.0335:[C]1=[C]C([C][C][C]1[C])=O;109.0638:[C](=[C])[C]1[C][C]O[C]1[C];141.0505:[C]([C])C(=O)O[C]1[C][C]O[C]1;153.0083:[C]1=[C]C([C][C]([C]1O[C]=O)[O])=O 224.104858992 CNP0286163 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA JAVHUWBEBUGAOD 87.36697827053685 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0286163 0.719164579375419
0.4438818078724647 InChI=1S/C12H16O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 2396.0;1572.0;2132.0;1932.0;2032.0;1672.0;1572.0;1056.0;1932.0 2 79.0535:[C]([C])[C][c][c][C];91.0545:[C]([C])[C]c([c][C])[c];93.0705:[C]([C])[C]c([c][C])[c];95.0856:[C]([C])[C]c([c][C])[c];99.0442:[C]1[C][c][c][C]([O])O1;101.0596:[C]([C])([C])O[C]([c])[O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[C]([C])[C][c][c][c]O[C];141.0505:[C]1[C][c]c([c]O[C])[C]([O])O1 224.104858992 CNP0140683 C12H16O4 79.0535:[C6H9-2H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA CWGRMEHTZDTNRX 85.86056135137093 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0140683 0.7599232276740644
0.4320655122098645 InChI=1S/C12H16O4/c1-5-16-12(14)9-7(2)6-8(3)11(15-4)10(9)13/h6,13H,5H2,1-4H3 1572.0;1224.0;1784.0;1224.0;1324.0;1784.0;1324.0 2 79.0535:c([C])([c][c][C])[c];99.0442:[c]([C])c([c][O])O[C];101.0596:[c]([C])c([c][O])O[C];105.0335:[c]([C])[c]c([C])[c][c][O];109.0638:[c]([C])[c]c([C])[c]O[C];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:[c]([C])c(c([c]O[C])[O])C(=O)[O] 224.104858992 CNP0296732 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H10O-H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA HTVZLEWWQCXTHY 83.57492188453313 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0296732 0.7567892110838562
0.42788238589612 InChI=1S/C12H16O4/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,13-15H,6H2,1-2H3 1324.0;1268.0;1168.0;808.0;808.0;1156.0;1920.0 2 91.0545:[c]1[c]c([c][c][c]1)[C];99.0442:[C]([C])(C([C])([C])[O])[O];101.0596:[C]([C][O])([C]([C])[C])[O];105.0335:[c]1[c]c([c][c][c]1)[C][O];105.0456:[C]([C][O])([C]([C])[O])[O];109.0638:[c]([c])c([c])O[C]([C])[C];141.0505:[c]1[c][C]([C](C([C])([C])O1)[O])[O] 224.104858992 CNP0156087 C12H16O4 91.0545:[C7H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA ZACBNTNIKUDDES 82.76577501901215 91.0545_269.0;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 7 26 1013 1013_CNP0156087 0.8458609721765215
0.4225923298424408 InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 1584.0;1080.0;1224.0;1324.0;1080.0;1572.0 2 99.0442:[C]([C])O[c]c([c])[O];101.0596:[C]([C])O[c]c([c])[O];105.0335:[c]1[c]c([c][c]c1[O])[C];109.0638:[C]([C])O[c][c][c][c][c];141.0505:[C]1([C])[C]O[C]([c][c][c][O])O1;153.0083:[c]1[c]c([c]c(c1[O])[O])[C]([O])[O] 224.104858992 CNP0002925 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA IFUIILQWHYHIEK 81.74251347890502 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0002925 0.7394737576002486
0.4185824344822633 InChI=1S/C12H16O4/c1-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16-3/h5-7,13,15H,4H2,1-3H3 2167.0;448.0;708.0;1224.0;1584.0 2 79.0535:[C]([C])([C])[C][C][c];99.0442:c([c])([c][c]O[C])[O];109.0638:[C]([C])([C])[C]C([c][c])=O;141.0505:c1([c]c([c]c([c]1)O[C])[O])[O];153.0083:c1([c]c(c([C]=O)c([c]1)[O])[O])[O] 224.104858992 CNP0178363 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA CSDLKVWYPVAIKE 80.96687487313449 79.0535_211.3;99.0442_98.0;109.0638_123.0;141.0505_86.5;153.0083_176.7 5 26 1013 1013_CNP0178363 0.826979225762504
0.4150575452673498 InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3 1324.0;1168.0;808.0;808.0;1156.0;1920.0;1268.0 2 99.0442:[C]([C])(C([C])([C])[O])[O];101.0596:[C]([C][O])([C]([C])[C])[O];105.0335:[c]1[c]c([c][c][c]1)O[C];105.0456:[C]([C][O])([C]([C])[O])[O];109.0638:[c]([c])c([c])O[C]([C])[C];116.9865:[c]1[c][c][c]c(c1[O])[C][O];141.0505:[c]1[c][C]([C](C([C])([C])O1)[O])[O] 224.104858992 CNP0205346 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H10O3-H]+ UHFFFAOYSA WYTBEDBPRKCHGY 80.28505155592204 99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;116.9865_84.5;141.0505_86.5 7 26 1013 1013_CNP0205346 0.8437675410133862
0.4086469558356249 InChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3 1056.0;1144.0;960.0;1056.0;1244.0;1044.0;1616.0 2 79.0535:[C]([C])=[C][C]=[C][C];99.0442:[C]([C])C([C]([C])[O])=O;101.0596:[C]([C])[C]([C]([C])[O])[O];105.0335:[C]1=[C]C(=[C][C])[C][C]O1;109.0638:C([C])(=[C][C]=[C][C])O[C];109.1024:[C]([C])=[C]C(=[C][C])[C][C];141.0505:[C]1=[C]C(C([C])([C]([C]1)[O])[O])=O 224.104858992 CNP0231162 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H9O2]+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CGRHRRPYPFDVGZ 79.04504397408571 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 7 26 1013 1013_CNP0231162 0.6989344124750446
0.4075560538602667 InChI=1S/C12H16O4/c1-4-16-8(2)12(14)9-5-6-10(13)11(7-9)15-3/h5-8,13H,4H2,1-3H3 1584.0;1224.0;348.0;708.0;1684.0;908.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C]([C])[C]=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])C([C][C])=O;116.9865:[c]1[c]c([c][c]c1[O])[C]=O;141.0505:[C]([C])(C([c][c][c]O[C])=O)[O] 224.104858992 CNP0146365 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA BWGSGIVVUUQRBQ 78.83402956817322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;116.9865_84.5;141.0505_86.5 6 26 1013 1013_CNP0146365 0.7579159648065387
0.4075560538602667 InChI=1S/C12H16O4/c1-3-16-7-6-10(13)9-4-5-11(14)12(8-9)15-2/h4-5,8,14H,3,6-7H2,1-2H3 1584.0;1224.0;348.0;708.0;1684.0;908.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C][C][C]=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])C([C][C])=O;116.9865:[c]1[c]c([c][c]c1[O])[C]=O;141.0505:[C]([C]C([c][c][c]O[C])=O)[O] 224.104858992 CNP0334761 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA FZNMZQOIQMBXQC 78.83402956817322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;116.9865_84.5;141.0505_86.5 6 26 1013 1013_CNP0334761 0.7890772830016594
0.4055989482982277 InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3 2067.0;908.0;2167.0;1967.0;2067.0;1672.0;1784.0;1224.0 2 79.0535:[C]([C][C][C])[c][c];91.0545:[C]([C][C][C])c([c])[c];93.0705:[C]([C][C][C])c([c])[c];95.0856:[C]([C][C][C])c([c])[c];99.0442:[c][c]c([c][O])O[C];105.0335:[C]([C]C([C])=O)[c][c][c];109.0638:[C]([C]C([C])=O)c([c])[c];141.0505:[c]1[c]c(c(c([c]1)O[C])[O])[O] 224.104858992 CNP0296503 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA NULBEPOZYDYWOV 78.45546442042371 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;105.0335_136.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0296503 0.7597388968927888
0.4025050981642922 InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 896.0;1672.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:[C]([C])[C]C([c][c][c])=O;109.0638:[C]([C])[C]C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)[O])O[C])[O];153.0083:c([c][c]O[C])(c([C]=O)[c][O])[O] 224.104858992 CNP0136428 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA GJRJTYFSORWKBE 77.85701748133889 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0136428 0.7968361214538053
0.4025050981642922 InChI=1S/C12H16O4/c1-6(2)11(14)10-8(13)5-9(16-4)7(3)12(10)15/h5-6,13,15H,1-4H3 896.0;1672.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:[C]([C])([C])C([c][c][c])=O;109.0638:[C]([C])([C])C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)[O])O[C])[O];153.0083:c([c][c]O[C])(c([C]=O)[c][O])[O] 224.104858992 CNP0297277 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA OETVTZTZESSKCS 77.85701748133889 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0297277 0.8025135414634951
0.3946431883189861 InChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3 2032.0;1572.0;1068.0;796.0;808.0;1156.0;1932.0 2 79.0535:[c]([c][c])[c][c][C];99.0442:[C]([C])[C]([C][C][O])[O];101.0596:[C]([C])([C]([C])O[C])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];105.0456:[C]([C][C]([C][O])[O])[O];109.0638:[c]([c])c([c][C])[C]([C])[O];141.0505:[c]1[C]O[C]([C][C]([c]1)[O])[C][O] 224.104858992 CNP0347547 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA VWZHVDDMUSWGIT 76.33627934645727 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 7 26 1013 1013_CNP0347547 0.7331314959338564
0.3867135096639908 InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3 1672.0;1572.0;1224.0;348.0;708.0;1584.0 2 79.0535:[c]([c][c])[c][C]=[C];99.0442:[c]([c])c([c][C][O])[O];101.0596:[C](=[C])[C]([C]([C])[O])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];109.0638:[C](=[C][c][c])[C]([C][C])[O];141.0505:[C](=[C][c][c][C][O])[C]([C][O])[O] 224.104858992 CNP0221828 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA MCAIMPGCWVIODY 74.80243261388404 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0221828 0.7105228869484973
0.3687108152171578 InChI=1S/C12H16O4/c1-7(8(2)13)12(15)9-4-5-10(14)11(6-9)16-3/h4-7,12,14-15H,1-3H3 908.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])(C([C])=O)[C][O];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])[C]([C][C])[O];141.0505:[c]1[c]c([c]c(c1[O])[O])[C][O] 224.104858992 CNP0214189 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA DCKJTOQHNMSFBW 71.32015101633228 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0214189 0.7698353674609095
0.3654692102807437 InChI=1S/C12H16O4/c1-8(14-3)9-4-5-10(15-9)12(2)7-6-11(13)16-12/h4-5,8H,6-7H2,1-3H3 1355.0;348.0;448.0;1256.0;1156.0 2 99.0442:[C]1[C]C(=O)O[C]1[C];101.0596:[C]1[C]C(=O)O[C]1[C];105.0335:[c]1[c][c]oc1[C]([C])[C];109.0638:[c]1[c][c]oc1[C]([C])[C];141.0505:[C]1[C]C(=O)OC1([C])c([c])o 224.104858992 CNP0360428 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA SZAQCFVTESNVSH 70.69312369828582 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0360428 0.6862138005984807
0.3554437403246709 InChI=1S/C12H16O4/c1-13-10-6-4-5-9-11(10)16-8-7-12(9,14-2)15-3/h4-6H,7-8H2,1-3H3 1324.0;1672.0;808.0;808.0;1168.0;2020.0 2 99.0442:C([C])([c])(O[C])O[C];101.0596:[C][C][C](O[C])O[C];105.0335:[c]1[c][c]c([c][c]1)O[C];105.0456:[C]([C][C]([O])O[C])[O];109.0638:[c]([c][c])[c][c]O[C][C];141.0505:[C]1[C]C([c][c]O1)(O[C])O[C] 224.104858992 CNP0430371 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA JLUAZWZQNMEXQD 68.75388567822478 99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0430371 0.8328134569625917
0.3490868602616548 InChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3 1572.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([C])(c([c])[O])[c][O];101.0596:[C]([C])([C]C([C])=O)[O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[c]([C])c([c]c([C])[c])[O];141.0505:[C]([C]C([C][c][c][c][O])=O)[O] 224.104858992 CNP0415205 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA VZBMMUMNZQSXEV 67.52426716047123 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0415205 0.7142752277642265
0.3488489539059883 InChI=1S/C12H16O4/c1-4-16-12(8(2)13)9-5-6-10(14)11(7-9)15-3/h5-7,12,14H,4H2,1-3H3 1584.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C]C([C])=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]([C])O[C]c([c][c])[c];141.0505:C([C])([C]([c][c][c]O[C])[O])=O 224.104858992 CNP0105726 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA GOEVIQYWOZNWKA 67.47824866436639 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0105726 0.721660028599709
0.335198076357227 InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3 1572.0;1572.0;1672.0;1572.0;796.0;896.0 2 79.0535:[c]([c][c])[c][C][C];99.0442:[C]([C][c])[C]([C][O])[O];101.0596:[C]([C][c])[C]([C][O])[O];105.0335:[c]1[c][c]c([c]c1[C])[O];109.0638:[c]1[c][c]c([c]c1[C])[O];141.0505:[C]([C][c][c][C]=O)[C]([C][O])[O] 224.104858992 CNP0075384 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H8O2-H]+;101.0596:[C5H8O2]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA AVCULLXNARTUHA 64.83774394331634 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0075384 0.7358407592041506
0.3339666810660941 InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3 1572.0;1584.0;1224.0;1324.0;708.0;1572.0 2 79.0535:[c][c]c([C][C])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([C])[c][c]O[C];141.0505:[C]([C][c][c][c][O])C(=O)O[C] 224.104858992 CNP0324980 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA VSWFXSSYWWNFNF 64.59955375604811 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0324980 0.7431534915529405
0.3338318901210892 InChI=1S/C12H16O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15) 908.0;1672.0;1672.0;1572.0;696.0;1572.0 2 79.0535:[c]1[c][c][c][c][c]1;99.0442:[C]([C][C][C][O])O[c];101.0596:[C]([C][C][C][O])O[c];105.0335:[c]1[c][c][c][c]c1O[C];109.0638:[c]([c])c([c][c])O[C][C];141.0505:[c]([c][c]C([O])=O)[c]O[C][C] 224.104858992 CNP0289094 C12H16O4 79.0535:[C6H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H8O2]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CJYWRXWBFZXCDS 64.5734809907355 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0289094 0.7551608985116453
0.3313938844611853 InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3 1672.0;1584.0;1224.0;1324.0;708.0;1672.0 2 79.0535:[C]=[C]c([c][c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C](=[C]c([c][c])[c])[C][O];141.0505:[C](=[C][c][c][c][O])[C]([C][O])[O] 224.104858992 CNP0229573 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA LFOKKKFXPSWWMO 64.10189479183158 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0229573 0.6822075359757585
0.3262929198740779 InChI=1S/C12H16O4/c1-6-4-8-5-9(15-3)7(2)11(13)10(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 1932.0;1224.0;1224.0;1324.0;1056.0;1572.0 2 79.0535:[C]([C])[C]c([c])[c];99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[c]([C])c([c][c][C])O[C];141.0505:[C]1([C])[C][c]c([c][O])[C]([O])O1 224.104858992 CNP0222853 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA JAMOAVUTINVWFP 63.11520942848743 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0222853 0.6994967760219597
0.3213260364578834 InChI=1S/C12H16O4/c1-16-12-8-9(3-5-11(12)15)2-4-10(14)6-7-13/h3,5,7-8,10,14-15H,2,4,6H2,1H3 1572.0;1224.0;348.0;708.0;1572.0 2 79.0535:[C][C]c([c][c])[c];99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])[C]([C][C]=O)[O];105.0335:[c]1[c]c([C])[c][c]c1[O];109.0638:[c][c]c([C])[c][c]O[C] 224.104858992 CNP0213750 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+ UHFFFAOYSA UBRVPFRNNOHIGP 62.15445953804856 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0 5 26 1013 1013_CNP0213750 0.7251245355818504
0.314667257258711 InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3 1684.0;1572.0;1224.0;1324.0;1684.0;1224.0 2 79.0535:[C]([C])=[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])=[C]c([c])[c][c][O];109.0638:[C]([C])=[C]c([c])[c]O[C];141.0505:[c]([c])c(c([c]O[C])[O])O[C] 224.104858992 CNP0109566 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA LNULYVLKYVWZFB 60.86644432810772 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0109566 0.6731344752438946
0.3127105638029352 InChI=1S/C12H16O4/c1-7-4-9-8(2)10(13)5-11(15-3)12(9,14)6-16-7/h5,7,14H,4,6H2,1-3H3 1604.0;1308.0;1308.0;1044.0;2132.0;1592.0 2 79.0535:[C]([C])[C][C]=[C][C];99.0442:[C]1[C][C][C]([C]O1)[O];101.0596:[C]([C])([C])O[C][C][O];105.0456:[C]([C][O])([C]O[C])[O];109.0638:[C]([C])([C][C]=[C][C])O[C];141.0505:[C]([C])C([C]=C([C][O])O[C])=O 224.104858992 CNP0316845 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0456:[C4H6O3+2H]+H+;109.0638:[C7H11O-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA RZTNCKRWHWUGFG 60.48795889453994 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0316845 0.6519090242522684
0.3124290463350258 InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3 1684.0;1324.0;1224.0;1324.0;1684.0;1672.0 2 79.0535:[C](=[C][C])c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C][C][O])c([c])[c][c];109.0638:[C](=[C])c([c])[c][c]O[C];141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0242035 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA HZDDMDAKGIRCPP 60.43350465154951 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0242035 0.6715858521641556
0.3082851070270231 InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3 1967.0;1324.0;1224.0;1324.0;1684.0;1784.0 2 79.0535:[C]([C])[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])C(c([c])[c][c])=O;109.0638:[C]([C])C(c([c])[c][c])=O;141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0170788 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA FNFSOYGIQWSIEX 59.63193777297774 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0170788 0.7203512547795913
0.3046202400882286 InChI=1S/C12H16O4/c1-16-12(15)9-4-5-10(14)11-7(6-13)2-3-8(9)11/h2,4,8,10-11,13-14H,3,5-6H2,1H3 1156.0;1044.0;696.0;1308.0;1044.0 2 79.0535:[C]1[C]=C([C])[C][C]1;99.0442:[C][C]=[C]C(=O)O[C];101.0596:[C]([C][O])[C][C]([C])[O];109.0638:[C]1[C]=[C][C]([C])[C][C]1[O];141.0505:[C]([C]=[C]C(=O)O[C])[C]([C])[O] 224.104858992 CNP0408437 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA CGCRMVKOKHYOOX 58.9230384059341 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0408437 0.6476263150025129
0.3021118252516789 InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)10(13)12(16-4)11(8)15-3/h5,7,13H,1,6H2,2-4H3 1684.0;1572.0;1572.0;1772.0;1684.0;1224.0 2 79.0535:[C](=[C])[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C])[C][c][c][c][c][O];109.0638:[C](=[C])[C]c([c])[c]O[C];141.0505:[c]([C])c(c([c][O])O[C])O[C] 224.104858992 CNP0233906 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA CMCYMPCWZGFFJZ 58.43783288016463 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0233906 0.6815252337033161
0.2952835467517321 InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3 1572.0;1224.0;1324.0;708.0;1572.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c][c]O[C])[C];141.0505:[c]([c][c]O[C])[C]C(=O)O[C] 224.104858992 CNP0295974 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA WZKCZNJTDZCNMH 57.11703122830377 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0295974 0.6702439100308282
0.2934181327933926 InChI=1S/C12H16O4/c1-14-10-4-3-8(7-11(10)15-2)12-9(13)5-6-16-12/h3-4,7,9,12-13H,5-6H2,1-2H3 1584.0;1224.0;1324.0;708.0;1684.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]1[C][C][C](c([c])[c])O1;141.0505:[C]1[C][C]([C]([c][c][c][O])O1)[O] 224.104858992 CNP0133986 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA DEYKXHBWRCZXML 56.75620209141397 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0133986 0.6864914293332228
0.2927127934064512 InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3 448.0;1056.0;1156.0;1056.0 2 99.0442:C([C][C][O])(=[C])[C][O];101.0596:C([C][C][O])(=[C])[C][O];109.0638:C=1([C][C][C]([C])[C]1)[C][O];141.0505:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O] 224.104858992 CNP0261606 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA VGNVWIDTLMLHBU 56.61976749411362 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0261606 0.6430054145672274
0.2872869124051214 InChI=1S/C12H16O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h6-7,14H,4-5H2,1-3H3 908.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];105.0335:[C]([C])[C]C([c][c][c])=O;109.0638:[C]([C])[C]C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)O[C])[O])[O] 224.104858992 CNP0359663 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA ZGZRAVIBVIHXCL 55.57023318038982 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0359663 0.7586450009978726
0.2796199250189661 InChI=1S/C12H16O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,7,12-13H,1-4H3 1332.0;1156.0;1056.0;1156.0;1668.0 2 79.0535:[C]([C])=[C][C][C][C];99.0442:C([C])(=[C]O[C])O[C];101.0596:C([C])(=[C]O[C])O[C];109.0638:[C]([C])=[C]C([C]([C])[O])=[C];141.0505:[C]1=[C]C([C]([C])[O])=[C][C](O1)[O] 224.104858992 CNP0261218 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CZCLDUKCZJEPOA 54.08719911777667 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0261218 0.632801574529281
0.2747468370279726 InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 1324.0;1224.0;1324.0;1684.0;1672.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C][C][O])c([c])[c][c];109.0638:[C](=[C])c([c])c([c])O[C];141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0172195 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA TXWGYXAWALNJBI 53.14459218277575 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0172195 0.6548267397199073
0.2732559981400589 InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C])c([c][c])[c]O[C];109.0638:[C](=[C])c([c][c])[c]O[C];141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0257823 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA SECZTMWPGCQOKC 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0257823 0.6530712852549432
0.2732559981400589 InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])C(c([c])[c][c])=O;109.0638:[C]([C])C(c([c])[c][c])=O;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0275952 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA KUQHFNICKXWOBZ 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0275952 0.734963684487913
0.2732559981400589 InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]1([C])[C](c([c])[c][c])O1;109.0638:[C]1([C])[C](c([c])[c][c])O1;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0287634 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA NPWQZYRDLOGPMX 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0287634 0.691679155589489
0.2732559981400589 InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:C([C])([C]c([c])[c][c])=O;109.0638:C([C])([C]c([c])[c][c])=O;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0318649 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA AQZHZTTUVYQMIN 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0318649 0.6899188709890269
0.2649958389603494 InChI=1S/C12H16O4/c1-6-9(13)4-10(15-3)8-5-16-7(2)12(14)11(6)8/h4,7,12-14H,5H2,1-3H3 1572.0;1672.0;1572.0;1156.0;1920.0 2 99.0442:c([c][c]O[C])([c])[O];101.0596:[C]([C])([C]([c])[O])O[C];105.0335:c1([C])c([c][c][c][c]1)[O];109.0638:[c]([C])[c][c][C]O[C][C];141.0505:c1([C]O[C][C]([c]1)[O])[c]O[C] 224.104858992 CNP0353677 C12H16O4 99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H3O+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA FWQJAZKWNXACKB 51.25844557128225 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0353677 0.6708097309505469
0.2633565416112933 InChI=1S/C12H16O4/c1-7-6-12(4,16-11(7)15)10(9(3)14)5-8(2)13/h6,10H,5H2,1-4H3 1044.0;696.0;896.0;1420.0 2 99.0442:[C]([C][C]C([C])=O)=O;101.0596:[C]([C][C]C([C])=O)=O;109.0638:C([C])([C]([C])[C]([C])[C])=O;141.0505:C([C])([C]([C])[C]([C])O[C]=O)=O 224.104858992 CNP0152561 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H9O3]+ UHFFFAOYSA YGXLJWQABROKAZ 50.94135442648765 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0152561 0.6278606422193681
0.237905403912332 InChI=1S/C12H16O4/c1-4-5-8(13)9-11(15)6(2)10(14)7(3)12(9)16/h14-16H,4-5H2,1-3H3 896.0;1672.0;1672.0 2 99.0442:[C]([C])C([c][c][O])=O;141.0505:c1([C])c([c]c([c]c1[O])[O])[O];153.0083:c([C])([c][O])c(c([C]=O)[c][O])[O] 224.104858992 CNP0226950 C12H16O4 99.0442:[C5H5O2+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA FTFBJUSUVQEHJL 46.01831200594376 99.0442_98.0;141.0505_86.5;153.0083_176.7 3 26 1013 1013_CNP0226950 0.683062310648438
0.2247156848170328 InChI=1S/C12H16O4/c1-7-9(14-3)6-10(15-4)11(8(2)13)12(7)16-5/h6H,1-5H3 1224.0;1224.0;1324.0;1967.0 2 99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];109.0638:[c]([C])c([c][C][C])O[C];141.0505:C([C])(c([c]O[C])[c]O[C])=O 224.104858992 CNP0268832 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA JUWLMMHIOBSJSI 43.46700968738903 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0268832 0.6868827557238946
1.0 InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H 1562.0;1662.0;1700.0;1600.0;1500.0;1600.0;1700.0;1700.0;1600.0;836.0;1784.0;1324.0;376.0;1324.0;1224.0 2 85.9629:c([c])([c]Cl)[O];86.9626:c([c])([c]Cl)[O];98.9596:[c]([c])c([c]Cl)[O];99.9604:[c]([c])c([c]Cl)[O];100.8939:[c][c]Br;118.949:c([c])([c][c]Cl)Cl;120.9266:[c]([c]Br)[O];130.907:c([c]Br)([c])[O];132.9651:c([c][c])([c][c]Cl)Cl;133.9661:c([c][c])([c][c]Cl)Cl;134.9644:c([c][c])([c][c]Cl)Cl;145.975:c1([c][c][c]c([c]1)Cl)Cl;150.9755:c([c])([c]c([c][O])Cl)Cl;162.973:c1([c][c]c(c([c]1)Cl)[O])Cl;176.9124:[c]([c][c]Br)[c][c]Cl 239.874432176 CNP0322036 C6H3BrCl2O 85.9629:[C3HClO-2H]+;86.9626:[C3HClO-H]+;98.9596:[C4H2ClO-2H]+;99.9604:[C4H2ClO-H]+;100.8939:[C2Br-2H]+;118.949:[C4H2Cl2-H]+;120.9266:[C2HBrO]+H+;130.907:[C3HBrO-H]+;132.9651:[C5H2Cl2]+H+;133.9661:[C5H2Cl2+H]+H+;134.9644:[C5H2Cl2+2H]+H+;145.975:[C6HCl2+2H]+H+;150.9755:[C5H3Cl2O+H]+H+;162.973:[C6H3Cl2O+H]+H+;176.9124:[C5H2BrCl]+H+ UHFFFAOYSA FRPHJINKMDMSPH 84.07636428232105 85.9629_17.0;86.9626_16.3;98.9596_124.9;99.9604_15.0;100.8939_17.9;118.949_10.4;120.9266_10.9;130.907_15.4;132.9651_31.8;133.9661_11.6;134.9644_31.8;145.975_18.8;150.9755_54.5;162.973_52.2;176.9124_17.9 15 84 2037 2037_CNP0322036 1.0
1.0 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16) 696.0;696.0;1191.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;348.0;896.0;696.0;348.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C]=O;93.0693:[C](=[C])[C][C][C][C][C];95.0856:[C](=[C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C][C]C(=O)[O];107.0854:[C]([C])=[C][C][C][C][C][C];109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C](=[C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C]=[C][C][C][C][C][C][C][O];157.1257:[C]([C])=[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0217475 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA ZVXDGKJSUPWREP 213.22613040304844 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0217475 1.0
0.9815711314856358 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16) 348.0;348.0;808.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0;796.0;348.0;908.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];81.0706:[C]([C])=[C][C][C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])=[C][C][C][C][C];97.1012:[C]([C])[C]=[C][C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C]=[C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0128284 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA FWWOMPFHMRPXIH 209.296614082024 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0128284 0.9894608399773388
0.9560257417875182 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-5H,2-3,6-13H2,1H3,(H,15,16) 696.0;348.0;1172.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0;796.0;348.0;908.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C]=[C][C][C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C]=[C][C][C][C];97.1012:[C]([C])[C][C]=[C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];109.1023:[C]([C])[C]=[C][C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0296382 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA DECRAQHRGOCKEG 203.84966948705647 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0296382 0.9733186455948488
0.9539795977365196 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16) 696.0;696.0;1191.0;448.0;696.0;696.0;1191.0;896.0;696.0;696.0;448.0;896.0;696.0;696.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])=[C][C][C][O];93.0693:[C]([C])[C][C][C]=[C][C];95.0856:[C]([C])[C][C][C]=[C][C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C][C]C(=O)[O];107.0854:[C]([C])[C][C][C][C]=[C][C];109.1023:[C]([C])[C][C][C][C]=[C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C]=[C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C]=[C][C][C][O];157.1257:[C]([C])[C][C][C][C]=[C][C]C(=O)[O] 226.193280072 CNP0286494 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H9]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA KYQLBACAKNAOOC 203.4133781088148 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0286494 0.9698271168277032
0.9390655962443578 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16) 796.0;796.0;1191.0;448.0;696.0;796.0;1191.0;896.0;696.0;796.0;448.0;896.0;696.0;796.0;708.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C]=[C][C][O];93.0693:[C]([C])[C][C][C][C]=[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]=[C]C(=O)[O];107.0854:[C]([C])[C][C][C][C][C]=[C];109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C][O];157.1257:[C]([C])[C][C][C][C][C]=[C]C(=O)[O] 226.193280072 CNP0189070 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H9]+;83.0856:[C6H12-H]+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H16-H]+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA IBYFOBGPNPINBU 200.23332328181587 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0189070 0.9604795683601971
0.935574918875296 InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 348.0;796.0;348.0;348.0;360.0;348.0;1160.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])([C])C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]([C][C]([C])[C])OC([C]([C])[C])=O 226.193280072 CNP0145483 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA ZGPPERKMXSGYRK 199.4890196539253 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0145483 0.9754224457159872
0.935574918875296 InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 348.0;796.0;348.0;348.0;360.0;348.0;1160.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]([C])[C]C(=O)O[C][C][C]([C])[C] 226.193280072 CNP0359188 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA XQPZQXTWYZAXAK 199.4890196539253 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0359188 0.9787627587302182
0.9265173029195306 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,6-13H2,1-2H3 348.0;796.0;348.0;348.0;708.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];81.0706:[C]([C])=[C][C][C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])=[C][C][C][C][C];97.1012:[C]([C])[C]=[C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C]=[C][C][C][C][C];155.1438:[C](=[C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0132176 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA MFFQOUCMBNXSBK 197.55769925300055 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0132176 0.972687404280131
0.9194450728918744 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3 696.0;796.0;348.0;348.0;708.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C]=[C][C][C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C]=[C][C][C][C];97.1012:[C]([C])[C][C]=[C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C]=[C][C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];155.1438:[C]([C])=[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0304445 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA SUCYDSJQVVGOIW 196.0497150108832 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0304445 0.9682184447859437
0.9177474265898482 InChI=1S/C14H26O2/c1-11(2)7-8-14(5,6)12-15-9-13(3,4)10-16-12/h7,12H,8-10H2,1-6H3 348.0;348.0;708.0;348.0;1432.0;1332.0;820.0;796.0;696.0;696.0;1268.0;1068.0;348.0;1268.0 2 55.054:C([C])([C])=[C];69.0703:[C][C]=C([C])[C];81.0706:[C]([C])C([C])([C])[C];83.0856:[C]([C])C([C])([C])[C];85.0641:C([C])([C])([C])[C][O];95.0856:[C]([C]=[C][C])[C]([C])[C];97.1012:[C]([C]=[C][C])[C]([C])[C];101.0597:[C]1([C])[C]O[C]O[C]1;107.0854:[C]([C]=[C][C])C([C])([C])[C];109.1023:[C]([C]=[C][C])C([C])([C])[C];111.1179:[C]([C]=C([C])[C])[C]([C])[C];123.0803:[C]([C]=[C][C])C([C])([C])[C][O];155.1438:[C]([C]=C([C])[C])C([C])([C])[C]O[C];157.1257:C1([C])([C])[C]O[C]([C]([C])[C])O[C]1 226.193280072 CNP0246812 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H8O2]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA QPSCTLYEKUXBCV 195.6877324591091 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0246812 0.9317285624011239
0.909555325692938 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,5-13H2,1-2H3 348.0;796.0;348.0;348.0;972.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])=[C][C];69.0703:[C]([C])=[C][C][C];81.0706:[C](=[C])[C][C][C][C];83.0856:[C]([C])=[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C](=[C])[C][C][C][C][C];97.1012:[C]([C])=[C][C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C](=[C])[C][C][C][C][C][C];111.1179:[C]([C])=[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0230290 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA JARZGLPTLYDJAG 193.9409624849896 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0230290 0.9619690892832296
0.9089105216374046 InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3 696.0;460.0;696.0;448.0;796.0;696.0;908.0;796.0;696.0;348.0;796.0;696.0;808.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C]=[C][C]=O;95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C]=O;157.1257:[C]([C])[C][C]OC([C]=[C][C][C])=O 226.193280072 CNP0002822 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H6O+2H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H12O-H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA DTCZJIDFDTTXSG 193.80347341136 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0002822 0.9800909611492359
0.9086177803812606 InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3 348.0;796.0;348.0;348.0;360.0;348.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C(=[C])([C])[C];69.0703:[C]([C])C(=[C])[C];83.0856:[C]([C][C])C(=[C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])[C]=[C];97.1012:[C]([C][C][C][C])[C]=[C];101.0597:[C]([C])([C])C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])[C]=[C];111.1179:[C]([C][C][C][C])C(=[C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])C(=[C])[C];157.1257:[C]([C][C]([C])[C])OC([C]([C])[C])=O 226.193280072 CNP0002841 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA KHCGLDOOFYZQKU 193.7410533261031 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 11 47 1020 1020_CNP0002841 0.9556318383041028
0.9086177803812606 InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3 348.0;796.0;348.0;348.0;360.0;348.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C(=[C])([C])[C];69.0703:[C]([C])C(=[C])[C];83.0856:[C]([C][C])C(=[C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])[C]=[C];97.1012:[C]([C][C][C][C])[C]=[C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])[C]=[C];111.1179:[C]([C][C][C][C])C(=[C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])C(=[C])[C];157.1257:[C]([C])[C]C(=O)O[C][C][C]([C])[C] 226.193280072 CNP0002842 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA PYGYQOOIXMJQOJ 193.7410533261031 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 11 47 1020 1020_CNP0002842 0.95849136462122
0.8952323123219016 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3 696.0;696.0;708.0;448.0;796.0;696.0;972.0;796.0;696.0;348.0;796.0;348.0;1291.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C]=[C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C](=[C])[C][C][C][C]O[C][C];155.1438:[C]([C])[C][C][C]=[C][C][C][C][C][O];157.1257:[C]([C])=[C][C][C][C][C]OC([C])=O 226.193280072 CNP0212830 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H9O]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA FOEWNRTZASNZJY 190.8869217681724 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0212830 0.9481605566344706
0.8931847934508446 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3 348.0;1160.0;348.0;348.0;808.0;348.0;1160.0;348.0;808.0;1160.0;348.0;348.0 2 55.054:[C](=[C])[C][C];69.0703:[C](=[C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C](=[C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C](=[C])[C][C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C](=[C])[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0406625 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;155.1438:[C10H20O-H]+;157.1257:[C9H17O2]+ UHFFFAOYSA ANBOMSJGDBBKMR 190.45033724236967 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0406625 0.9427431751471513
0.885212766865879 InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3 348.0;796.0;348.0;348.0;720.0;348.0;1160.0;348.0;1056.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C])([C])O[C][C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]1[C][C]([C])O[C]O1;109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]1[C][C]([C])O[C]([C][C]([C])[C])O1 226.193280072 CNP0364631 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H9O]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA IKWKPGJFLCMUKW 188.75049286218723 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0364631 0.9186570280800257
0.8819170385815851 InChI=1S/C14H26O2/c1-5-8-9-10-14(7-3)11-12(6-2)13(4,15)16-14/h9-10,12,15H,5-8,11H2,1-4H3 696.0;348.0;1156.0;348.0;1056.0;1068.0;808.0;1256.0;1056.0;1056.0;808.0;1256.0;808.0;708.0;1256.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])[C][C]([C])[O];93.0693:[C]([C])[C][C]=[C][C][C];95.0856:[C]([C])[C][C]=[C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]C([C])([O])[O];107.0854:[C]([C])[C]([C]=[C][C][C])[C];109.1023:[C]([C])[C][C]=[C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];123.0803:[C]([C])C([C]=[C][C][C])([C])[O];155.1438:[C]([C])[C][C]C([C][C])([C]=[C][C])[O];157.1257:[C]([C])[C]1[C][C]([C][C])OC1([C])[O] 226.193280072 CNP0332579 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H9]+;83.0856:[C6H10]+H+;85.0641:[C5H10O-H]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H13]+;101.0597:[C5H10O2-H]+;107.0854:[C8H13-2H]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA YUFOLFJAYLDZGK 188.04775747326735 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0332579 0.9308526369282614
0.8748891411597596 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3 696.0;796.0;696.0;348.0;708.0;612.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C]=[C][C][C];97.1012:[C]([C])[C][C][C]=[C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C]=[C][C][C][C];111.1179:[C]([C])[C][C][C]=[C][C][C];155.1438:[C]([C])[C]=[C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0179053 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA MUZGQHWTRUVFLG 186.54922610114195 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0179053 0.9385044483132304
0.8589533261703145 InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3 348.0;348.0;920.0;348.0;960.0;348.0;1160.0;960.0;1060.0;960.0;796.0;696.0;612.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C]C([C])=[C];83.0856:[C]([C][C])=C([C])[C];93.0693:[C]([C][C][C][C])=[C][C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])O[C]([C])O[C];107.0854:[C]([C][C]C([C])=[C])=[C][C];109.1023:[C]([C][C]C([C])=[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C]C([C])=[C][C][O])=C([C])[C];157.1257:[C]([C])O[C]([C]=C([C])[C])O[C][C] 226.193280072 CNP0248489 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H9]+;83.0856:[C6H11]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;101.0597:[C5H9O2]+;107.0854:[C8H12-H]+;109.1023:[C8H12]+H+;111.1179:[C8H14]+H+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA NTXGFKWLJFHGGJ 183.1512939361237 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0248489 0.8922739438118225
0.8534199814038173 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h12-13H,3-11H2,1-2H3 708.0;708.0;708.0;448.0;808.0;708.0;708.0;808.0;708.0;448.0;808.0;708.0;1291.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C]=[C][O];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C]=[C]O[C][C];155.1438:[C]([C])[C][C][C][C][C][C][C]=[C][O];157.1257:[C]([C])[C][C][C][C]=[C]OC([C])=O 226.193280072 CNP0375176 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA MAAMIILYYYQTQW 181.97144024337751 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0375176 0.8918461375544766
0.8524966657528126 InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3 696.0;696.0;908.0;448.0;796.0;696.0;908.0;796.0;696.0;448.0;796.0;696.0;808.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C]=[C][C]=O;95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])OC([C]=[C])=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C]=O;157.1257:[C]([C])OC([C]=[C][C][C][C][C])=O 226.193280072 CNP0203006 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H6O+2H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H12O-H]+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GZXNVYMVJSTRNI 181.77456521997323 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0203006 0.9167371518449745
0.8402826059850075 InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3 696.0;696.0;1191.0;448.0;796.0;696.0;1191.0;796.0;696.0;448.0;796.0;696.0;708.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])C([C])=[C];81.0706:[C]([C])[C]C([C])=[C];83.0856:[C]([C])[C]C([C])=[C];85.0641:[C]([C])=[C][C]O[C];95.0856:[C]([C])[C][C]C([C])=[C];97.1012:[C]([C])[C][C]C([C])=[C];101.0597:[C]([C])=[C]C(=O)O[C];109.1023:[C]([C])[C][C][C]C([C])=[C];111.1179:[C]([C])[C][C][C]C([C])=[C];123.0803:[C]([C])[C][C]C([C])=[C][C]=O;155.1438:[C]([C])[C][C][C]C([C])=[C][C]O[C];157.1257:[C]([C])[C][C]C([C])=[C]C(=O)O[C] 226.193280072 CNP0230553 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA JZLCLHMKXWJMOR 179.17020851917258 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0230553 0.9071066378519037
0.8402826059850075 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h12-13H,3-11H2,1-2H3 696.0;696.0;1191.0;448.0;796.0;696.0;1191.0;796.0;696.0;448.0;796.0;696.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])=[C][C]O[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C]C(=O)O[C];109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C]=[C][C]O[C];157.1257:[C]([C])[C][C][C][C]=[C]C(=O)O[C] 226.193280072 CNP0291148 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA FZKILUWDXTYCDR 179.17020851917258 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0291148 0.9071066378519037
0.8081477918747958 InChI=1S/C14H26O2/c1-6-7-12(15)16-10-14(5)9-8-11(2)13(14,3)4/h11H,6-10H2,1-5H3 796.0;796.0;360.0;796.0;696.0;696.0;1244.0;796.0;1056.0;1244.0;796.0;348.0 2 55.054:[C][C][C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0641:[C]([C])[C]([C])[C][O];95.0856:[C]([C])[C]([C])[C]([C])[C];97.1012:[C][C][C]([C])[C]([C])[C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]1[C][C]C([C])([C])[C]1[C];111.1179:[C]1[C][C]C([C])([C])[C]1[C];155.1438:[C]1[C][C]([C])C([C])([C])C1([C])[C][O];157.1257:[C]([C])[C]C(=O)O[C][C]([C])[C][C] 226.193280072 CNP0142257 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;155.1438:[C10H19O]+;157.1257:[C9H16O2]+H+ UHFFFAOYSA AMKVZGSXQDVYAQ 172.31822645523087 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0142257 0.8874553962455249
0.7983343813282018 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3 796.0;808.0;796.0;448.0;1256.0;796.0;1056.0;1256.0;796.0;448.0;1256.0;796.0;1268.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]C(=O)O[C]1;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C]1[C][C][C]C(=O)O1 226.193280072 CNP0142097 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H20O-H]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA SKQYTJLYRIFFCO 170.22575089832415 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0142097 0.8860761403202405
0.7893725372595923 InChI=1S/C14H26O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10-11,15-16H,5-9H2,1-4H3 796.0;796.0;696.0;696.0;1492.0;796.0;1056.0;1492.0;1044.0;796.0;1244.0;1044.0;1044.0;1156.0 2 55.054:[C]([C])([C])[C];69.0703:[C]([C])[C]([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.0641:[C]([C])C([C])([C])[O];95.0856:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];101.0597:[C]([C])C([C])([C][O])[O];107.0854:[C]1[C][C][C]([C])[C][C]1[C];109.1023:[C]1[C][C][C]([C])[C][C]1[C];111.1179:[C]([C][C])C([C])([C])[C][C];123.0803:[C]1[C][C][C]([C])[C]C1([C])[O];155.1438:[C]1[C][C]C([C])([C]C1([C])[C])[C][O];157.1257:[C]1[C][C]C([C])([C])[C](C1([C])[O])[O] 226.193280072 CNP0265016 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H10O2-H]+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H12O-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA HPRWPDWDPFHVBC 168.31485156629904 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0265016 0.8384362034084903
0.7855398136377655 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3 796.0;796.0;1056.0;448.0;1244.0;796.0;1056.0;1244.0;796.0;448.0;1244.0;796.0;1256.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C][C][O])[C][C];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]OC([C]1)=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C]1[C][C][C]OC1=O 226.193280072 CNP0002797 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H19O]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA XLKRUURGHWUVNG 167.49761473951256 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0002797 0.8783960933615871
0.784716859367737 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3 796.0;796.0;1056.0;448.0;1256.0;796.0;1056.0;1256.0;796.0;448.0;1256.0;796.0;1268.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]([C])OC1=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C]1[C][C]C(=O)O1 226.193280072 CNP0302354 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H19O]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA AGNLJNRENXLLQO 167.32213938501573 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0302354 0.8808893120473863
0.7660964206644405 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3 796.0;796.0;708.0;696.0;1244.0;796.0;708.0;1244.0;796.0;696.0;1244.0;796.0;1256.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C]([C])[C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C][C])[C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C][C])[C][C][C][C][C]([C])[C]=O;157.1257:[C]([C])[C][C][C][C]([C])C(=O)O[C] 226.193280072 CNP0258710 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA XAWSKPSSJADZMX 163.35177529390464 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0258710 0.8702061349778915
0.7446931427862655 InChI=1S/C14H26O2/c1-4-6-7-8-13(15)12-9-10-16-14(3,5-2)11-12/h12H,4-11H2,1-3H3 796.0;808.0;708.0;448.0;1256.0;1056.0;696.0;1256.0;1056.0;1156.0;1268.0;1068.0;1244.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])[C]([C])[C][C][C];101.0597:[C]([C][C]C([C])=O)[O];109.1023:[C]([C])[C]([C])[C][C][C][C];111.1179:[C]([C])[C]([C])[C][C][C][C];123.0803:[C]([C])[C][C]C([C]([C])[C])=O;155.1438:[C]([C])[C][C][C]C([C]([C][C])[C])=O;157.1257:[C]([C])C1([C])[C][C]([C][C]O1)[C]=O 226.193280072 CNP0204121 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA NGFCCJPHTUMKQJ 158.78803717400024 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0204121 0.8406680835765193
0.7329093285419095 InChI=1S/C14H26O2/c1-4-5-6-7-8-13(15)12-9-10-16-14(2,3)11-12/h12H,4-11H2,1-3H3 796.0;696.0;796.0;448.0;1256.0;1056.0;696.0;1268.0;1068.0;1156.0;1539.0;1439.0;1244.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C][C][C][C][C]([C])[C];97.1012:[C][C][C][C][C]([C])[C];101.0597:[C]([C][C]C([C])=O)[O];109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C]C([C][C])=O;155.1438:[C]([C])[C][C][C][C]C([C]([C])[C])=O;157.1257:[C]1[C][C]([C]C([C])([C])O1)C([C])=O 226.193280072 CNP0361890 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA BGBCRXDWXMMWFI 156.27542006128786 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0361890 0.8349287822915834
0.7203551350704244 InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3 1044.0;696.0;1044.0;1044.0;1156.0;1044.0;796.0;1156.0;1044.0;1056.0;1156.0;1044.0;1144.0;1244.0 2 55.054:[C][C][C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])C([C])([C])[O];93.0693:[C]1[C][C][C]([C])[C][C]1;95.0856:[C]1[C][C][C][C][C]1[C];97.1012:[C][C][C]([C])[C]([C])[C];107.0854:[C]1[C][C]C([C])([C])[C][C]1;109.1023:[C]1[C][C][C][C]C1([C])[C];111.1179:[C]1[C][C][C][C]C1([C])[C];123.0803:[C]1[C][C][C]([C])[C]([C])[C]1[O];155.1438:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[O];157.1257:[C]([C])[C]([C][C][C]C([C])([C])[O])[O] 226.193280072 CNP0111944 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;93.0693:[C7H10-H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;107.0854:[C8H12-H]+;109.1023:[C8H13]+;111.1179:[C8H13+H]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA PYDYAPFBFDTVMM 153.5985379670319 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0111944 0.7949362500292299
0.7124930777800366 InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3 796.0;1244.0;796.0;796.0;708.0;696.0;1244.0;796.0;708.0;1244.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C][C][C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C][C][C][C])[C];111.1179:[C][C][C][C][C][C][C][C];155.1438:[C]([C][C][C][C])[C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C]C(=O)O[C][C][C] 226.193280072 CNP0156010 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA NFNWPPOMMYDNFQ 151.9221419139954 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0156010 0.8363340511844312
0.7119091493197192 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 796.0;1256.0;796.0;796.0;708.0;696.0;1256.0;796.0;708.0;1256.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C][C][C][C][C][C][C];101.0597:[C]([C])[C]([C])O[C]=O;109.1023:[C]([C][C])[C][C][C][C][C];111.1179:[C]([C][C][C][C][C][C])[C];155.1438:[C]([C][C][C][C][C][C][C]=O)[C][C];157.1257:[C]([C])[C][C][C][C]([C])OC([C])=O 226.193280072 CNP0261950 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA FGDBANZBXSVCEG 151.79763310796972 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0261950 0.835965065358679
0.6997201563630099 InChI=1S/C14H26O2/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h1-13H2 796.0;1551.0;796.0;796.0;708.0;696.0;1551.0;796.0;708.0;1551.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C][C])[C][C][C][C][C];155.1438:[C]([C][C][C])[C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C]C(=O)O[C][C] 226.193280072 CNP0160622 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H14-H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA LFSYLMRHJKGLDV 149.1986213063006 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0160622 0.8282628108243312
0.6893701569855067 InChI=1S/C14H26O2/c1-10(2)11(9-13(3,4)5)12(15)16-14(6,7)8/h9H2,1-8H3 696.0;796.0;460.0;696.0;696.0;448.0;1160.0;960.0;908.0;348.0 2 55.054:C([C])([C])=[C];69.0703:C([C])([C])=[C][C];81.0706:[C][C]C([C])([C])[C];83.0856:[C][C]C([C])([C])[C];85.0641:C([C])([C])=[C][C]=O;101.0597:C([C])([C])([C])O[C]=O;109.1023:[C]([C])=[C][C]C([C])([C])[C];111.1179:[C]([C])=[C][C]C([C])([C])[C];155.1438:C([C])([C])=C([C]C([C])([C])[C])[C]=O;157.1257:C([C])([C])=[C]C(=O)OC([C])([C])[C] 226.193280072 CNP0302046 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H6O+2H]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA HRFNAXBXLVTOIO 146.99173098936163 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0302046 0.8109413954855245
0.6860596240914354 InChI=1S/C14H26O2/c1-3-4-8-13-9-6-11-14(16-13)10-5-7-12(2)15-14/h12-13H,3-11H2,1-2H3 808.0;708.0;808.0;808.0;708.0;1256.0;808.0;808.0;1256.0;1256.0;808.0;1156.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C][C](O[C]1)[O];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]1[C][C][C][C]O1;155.1438:[C]([C])[C][C][C]1[C][C][C][C]([C])O1;157.1257:[C]1[C][C]C([C][C][C])(O[C]1[C])[O] 226.193280072 CNP0267077 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA SBSKAATZEJLZLE 146.2858388707868 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0267077 0.783070109643504
0.6828302758274509 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3 796.0;796.0;796.0;696.0;448.0;796.0;1291.0;696.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])C([C][C]=O)=O;111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C]C([C][C])=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C]C([C][C]=O)=O 226.193280072 CNP0349328 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA XLYLQUQHYUOPIW 145.5972574367336 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0349328 0.783406640878484
0.6815851712352018 InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3 796.0;796.0;796.0;708.0;448.0;796.0;1291.0;708.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];101.0597:[C](=[C])OC([C][C])=O;111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C](=[C])O[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C](=[C])OC([C][C][C][C][C][C])=O 226.193280072 CNP0315574 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GLVVKKSPKXTQRB 145.33176860258123 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0315574 0.7965477162991292
0.6530908075511275 InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3 796.0;796.0;796.0;1191.0;448.0;796.0;808.0;1291.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];97.1012:[C]([C])[C][C][C][C][C];101.0597:C(=[C])([C])C(=O)O[C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]O[C]C(=[C])[C];155.1438:[C]([C])[C][C][C][C]O[C]C(=[C])[C];157.1257:[C]([C])[C][C][C]OC(C(=[C])[C])=O 226.193280072 CNP0077255 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H10O-H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GTBGXKPAKVYEKJ 139.2560256959289 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0077255 0.7906143405721396
0.6464561804843465 InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3 696.0;1303.0;348.0;1191.0;1103.0;348.0;360.0;708.0;1291.0;696.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C]=[C][C][O];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]=[C][C]O[C][C];155.1438:[C]([C])[C][C]=[C][C]O[C][C][C][C];157.1257:[C]([C])[C][C][C][C][C]C(=O)O[C] 226.193280072 CNP0193098 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA IRUGSDVUJNNIMW 137.8413498398119 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0193098 0.8028317948217543
0.4688438040626324 InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 708.0;808.0;896.0;908.0;708.0;796.0;1397.0;1197.0;1297.0 2 81.0706:[C]([C])([C])[C][C][C];83.0856:[C]([C])([C])[C][C][C];85.0641:[C]([C])[C][C]([C])[O];93.0693:[C]([C])([C])[C][C]([C])[C];95.0856:[C]([C])([C])[C][C]([C])[C];97.1012:[C]([C])([C])[C][C]([C])[C];107.0854:C(#[C])[C]([C])[C][C]([C])[C];109.1023:C(#[C])[C]([C])[C][C]([C])[C];157.1257:C(#CC([C])([C][C][C])[O])[C]([C])[O] 226.193280072 CNP0321781 C14H26O2 81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;107.0854:[C8H11]+;109.1023:[C8H11+H]+H+;157.1257:[C9H14O2+2H]+H+ UHFFFAOYSA LXOFYPKXCSULTL 99.96975010372016 81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;107.0854_128.4;109.1023_137.4;157.1257_78.5 9 47 1020 1020_CNP0321781 0.6294444498290989
0.3872551604421262 InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3 348.0;348.0;348.0;360.0;708.0;796.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])=[C][C][C][O];101.0597:[C]([C])O[C]([C])O[C];157.1257:[C]([C])[C]=[C][C][C]O[C]([C])O[C] 226.193280072 CNP0003313 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;101.0597:[C5H10O2-H]+;157.1257:[C9H17O2]+ UHFFFAOYSA KCPFRJBAXWUXIG 82.57291933968627 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;101.0597_303.3;157.1257_78.5 6 47 1020 1020_CNP0003313 0.5887590132825903
1.0 InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 CCMSLIB00010115574 KZKWCKFDCPVDFJ 813 813_CCMSLIB00010115574 1.0
1.0 InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 CCMSLIB00003136549 ALOUNLDAKADEEB 849 849_CCMSLIB00003136549 1.0
1.0 InChI=1S/C18H20O4/c1-10(2)6-15(20)13-7-12(11(3)19)8-14-16(21)9-18(4,5)22-17(13)14/h6-8H,9H2,1-5H3 1256.0;1056.0;348.0;348.0 2 171.0039:C([C])(c1[c]c([C]=O)[c]c([c]1)[C]=O)=O;189.0145:C([C])(c1[c]c([C]=O)c(c([c]1)[C]=O)[O])=O;245.0779:C([C])(c1[c]c([C]=O)c2c([c]1)C([C]C([C])([C])O2)=O)=O;246.0808:C([C])(c1[c]c([C]=O)c2c([c]1)C([C]C([C])([C])O2)=O)=O 300.13615912 CNP0263068 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H5O4]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA PIKRTEPAODHCST 239.74330910896472 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0263068 0.914907971364016
0.9532779681718146 InChI=1S/C18H20O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3-8,11,13,19-20H,9-10H2,1-2H3 1160.0;348.0;348.0 2 189.0145:c12[C][C]([C])OC(c1c([c]c([c]2)[O])[O])=O;245.0779:[C]([C])=[C][C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[O];246.0808:[C]([C])=[C][C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[O] 300.13615912 CNP0358299 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA RUMVOVDOXIGNOW 228.5420145901812 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0358299 0.8852335709752833
0.9512530341264004 InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3 1256.0;348.0;348.0 2 189.0145:[c]1[c]c([c]c(c1[O])[C]O[C]=O)C([C])=O;245.0779:[c]1[c]c([c]c2c1O[C](C(=[C])[C])[C]2O[C]=O)C([C])=O;246.0808:[c]1[c]c([c]c2c1O[C](C(=[C])[C])[C]2O[C]=O)C([C])=O 300.13615912 CNP0115431 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA LQUPQVIPBLTZNW 228.05655020140617 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0115431 0.9210818380741996
0.94885671936009 InChI=1S/C18H20O4/c1-11(2)9-20-14-7-15(21-10-12(3)4)18-13(5)6-17(19)22-16(18)8-14/h6-8H,1,3,9-10H2,2,4-5H3 820.0;360.0;360.0 2 189.0145:c1([C])[c]c(=O)oc2[c]c([c]c(c12)[O])[O];245.0779:C(=[C])([C])[C]Oc1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];246.0808:C(=[C])([C])[C]Oc1[c]c([c]c2c1c([C])[c]c(=O)o2)[O] 300.13615912 CNP0360366 C18H20O4 189.0145:[C10H6O4-H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA MHRHQJSGKMTPAA 227.48204976966423 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0360366 1.0
0.898074079750976 InChI=1S/C18H20O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O 300.13615912 CNP0053268 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA GGTLQWUEXVGKFI 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0053268 0.8820031779919948
0.898074079750976 InChI=1S/C18H20O4/c1-5-11(2)18(20)21-13(4)14-6-7-16-15(8-14)9-17(22-16)12(3)10-19/h5-8,10,13,17H,3,9H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]=O)Oc12)[C]([C])O[C]=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]=O)Oc12)[C]([C])O[C]=O 300.13615912 CNP0103892 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA HUQITUMVDCBAQQ 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0103892 0.8762680058289004
0.898074079750976 InChI=1S/C18H20O4/c1-10(2)6-15(20)14-8-12(11(3)19)7-13-9-16(18(4,5)21)22-17(13)14/h6-9,21H,1-5H3 348.0;348.0 2 245.0779:C([C])(c1[c]c2[c]c(C([C])([C])[O])oc2c([c]1)[C]=O)=O;246.0808:C([C])(c1[c]c2[c]c(C([C])([C])[O])oc2c([c]1)[C]=O)=O 300.13615912 CNP0142851 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA ZECJSBAJIZYAJY 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0142851 0.8582456043984191
0.898074079750976 InChI=1S/C18H20O4/c1-5-11(2)18(20)21-10-12(3)17-9-15-8-14(13(4)19)6-7-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O 300.13615912 CNP0159150 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA RXPGENYOWROGHV 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0159150 0.8860690948192992
0.898074079750976 InChI=1S/C18H20O4/c1-11(2)4-9-14-15(12-5-7-13(19)8-6-12)10-16(20)17(21)18(14)22-3/h4-8,10,19-21H,9H2,1-3H3 348.0;348.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])[O])[O] 300.13615912 CNP0206689 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA DEPMDNKIRJLXNM 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0206689 0.8645648921786885
0.898074079750976 InChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3 348.0;348.0 2 245.0779:[C]([C])C(=[C])C#CC1=[C][C]([C]2[C](C1=O)O2)OC([C])=O;246.0808:[C]([C])C(=[C])C#CC1=[C][C]([C]2[C](C1=O)O2)OC([C])=O 300.13615912 CNP0229844 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA UDBAGMPPKFTSPW 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0229844 0.8754937745221119
0.873560533306167 InChI=1S/C18H20O4/c1-9(2)7-11-8-14(19)21-13-6-5-12-16(20)17(10(3)4)22-18(12)15(11)13/h5-6,9,11H,7-8H2,1-4H3 1256.0;1056.0;448.0;708.0 2 171.0039:[c]1[c]c2C(C(=[C][C])Oc2[c]c1[O])=O;189.0145:[c]1[c]c([C]=O)c(c2[C][C]C(=O)Oc12)[O];245.0779:[c]1[c]c2C(C(=C([C])[C])Oc2c3[C][C]C(=O)Oc13)=O;246.0808:[c]1[c]c([C]=O)c(c2[C]([C][C]([C])[C])[C]C(=O)Oc12)[O] 300.13615912 CNP0339634 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H5O4]+;245.0779:[C14H11O4+H]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA KZXYJISOKXUNBY 209.43029296181248 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0339634 0.8691524672858472
0.7725054782275345 InChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3 448.0;696.0 2 245.0779:C([C])#CC#C[C]=C1[C]=[C]C2([C][C]([C]O2)O[C]=O)O1;246.0808:C(#[C])[C]=C1[C]=[C]C2([C][C]([C]O2)OC([C][C][C])=O)O1 300.13615912 CNP0343216 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA BNSCLXCFIRYOIH 185.2030196550724 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0343216 0.8163403275904692
0.7529201855734334 InChI=1S/C18H20O4/c1-11-9-14(19)21-17-13(11)10-12-5-8-18(6-3-2-4-7-18)22-16(12)15(17)20/h9-10,20H,2-8H2,1H3 1168.0;808.0;696.0;796.0 2 171.0039:c1([C])[c]c(=O)oc2c1[c][c]c([c]2)[O];189.0145:c1([C])[c]c(=O)oc2c1[c][c]c(c2[O])[O];245.0779:[C]1[C]c2[c]c3c([C])[c]c(=O)oc3c(c2O[C]1[C])[O];246.0808:[C]1[C]c2[c]c3c([C])[c]c(=O)oc3c(c2O[C]1[C])[O] 300.13615912 CNP0392849 C18H20O4 171.0039:[C10H4O3-H]+;189.0145:[C10H6O4-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA NLCPWZUIGBMEMB 180.50757678431077 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0392849 0.9020638107710728
0.7498376285502226 InChI=1S/C18H20O4/c1-4-5-6-7-15-8-10-18(22-15)11-9-16(13-20-18)21-17(19)12-14(2)3/h1,7-8,10,14,16H,9,11-13H2,2-3H3 448.0;1144.0 2 245.0779:C(#[C])C#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1;246.0808:C(#[C])[C]=C1[C]=[C][C](O[C][C]OC([C][C]([C])[C])=O)O1 300.13615912 CNP0414174 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H15O4-H]+ UHFFFAOYSA MOWZFHQUHAVMGW 179.7685543630491 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0414174 0.8125778162650942
0.7297803297564202 InChI=1S/C18H20O4/c1-5-6-11-7-15(20)21-16-10(2)17-13(8-12(11)16)14(19)9-18(3,4)22-17/h7-8H,5-6,9H2,1-4H3 1256.0;1504.0;708.0;808.0 2 171.0039:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;189.0145:c1([C])c([c][c]c(C([C])=O)c1[O])oc=O;245.0779:[C]([C])[C]c1[c]c(=O)oc2c([C])c(c([c]c12)[C]=O)[O];246.0808:[C]([C])[C]c1[c]c(=O)oc2c([C])c(c([c]c12)[C]=O)[O] 300.13615912 CNP0358127 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H6O4-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA MBCCFAAVLAZPSG 174.95995117843563 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0358127 0.8575939423397856
0.7277944575358659 InChI=1S/C18H20O4/c1-18(2)8-7-12-13(22-18)9-14(20-3)15-10-5-4-6-11(10)17(19)21-16(12)15/h9H,4-8H2,1-3H3 1504.0;1404.0;708.0;808.0 2 171.0039:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];189.0145:[c]1[c]c2c([c]c([c]c2oc1=O)[O])O[C];245.0779:[C]1[C][C]c2c1c3c([c]c(c([C])c3oc2=O)[O])O[C];246.0808:[C]1[C][C]c2c1c3c([c]c(c([C])c3oc2=O)[O])O[C] 300.13615912 CNP0357475 C18H20O4 171.0039:[C10H4O3-H]+;189.0145:[C10H4O4]+H+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA RQBJTPVUMRHRST 174.4838516008124 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0357475 0.8735357485518486
0.7090926240245081 InChI=1S/C18H20O4/c1-13-8-5-3-2-4-6-10-15(19)12-14-9-7-11-16(20)17(14)18(21)22-13/h3,5-7,9-11,13,20H,2,4,8,12H2,1H3 1532.0;1244.0;796.0;696.0 2 171.0039:[c]1[c][c][c]c(c1[C]C([C])=O)C(=O)[O];189.0145:[c]1[c][c]c(c(c1[C][C]=O)C(=O)O[C])[O];245.0779:[C](=[C])[C][C]([C])OC(c1c([c][c][c]c1[O])[C][C]=O)=O;246.0808:[C](=[C])[C][C]([C])OC(c1c([c][c][c]c1[O])[C][C]=O)=O 300.13615912 CNP0379980 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H7O4-2H]+;245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LSIFWWADIGESKN 170.00021214839455 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0379980 0.7813803491822208
0.6951425161765582 InChI=1S/C18H20O4/c1-3-6-11-9-14-12-7-4-5-8-13(12)18(21)22-17(14)15(10(2)19)16(11)20/h9,20H,3-8H2,1-2H3 1244.0;696.0;796.0 2 189.0145:C([C])(c1c(c([C])[c][c]c1oc=O)[O])=O;245.0779:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2c(C([C])=O)c1[O];246.0808:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2c(C([C])=O)c1[O] 300.13615912 CNP0274539 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA BQWZYVJSRKKZLN 166.6557671305001 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0274539 0.8069320632014061
0.6951425161765582 InChI=1S/C18H20O4/c1-3-6-12-9-15-13-7-4-5-8-14(13)18(20)22-17(15)10-16(12)21-11(2)19/h9-10H,3-8H2,1-2H3 1244.0;696.0;796.0 2 189.0145:C([C])(=O)Oc1[c]c([c][c]c1[C])oc=O;245.0779:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2[c]c1OC([C])=O;246.0808:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2[c]c1OC([C])=O 300.13615912 CNP0366037 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA BULHBCKLYMDBBG 166.6557671305001 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0366037 0.8368459341672836
0.6833033218446348 InChI=1S/C18H20O4/c1-9-3-11-5-15(19)17(21)7-13(11)14-8-18(22)16(20)6-12(14)4-10(9)2/h5-10,19-22H,3-4H2,1-2H3 2120.0;696.0;796.0 2 189.0145:[c]1[c]c(c([c]c1-[c][c]c([c][O])[O])[O])[O];245.0779:c1([C])[c]c(c([c]c1-c2[c]c(c([c]c2[C])[O])[O])[O])[O];246.0808:c1([C])[c]c(c([c]c1-c2[c]c(c([c]c2[C])[O])[O])[O])[O] 300.13615911999995 CNP0220186 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA QAIDKUGAYKKTCT 163.81739950418068 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0220186 0.76423905541024
0.6773280507897664 InChI=1S/C18H20O4/c1-9-15-12(10-5-4-6-11(10)17(20)21-15)7-13-14(19)8-18(2,3)22-16(9)13/h7,14,19H,4-6,8H2,1-3H3 1504.0;708.0;808.0 2 171.0039:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;245.0779:[C]1[C][C]c2c1c3[c]c([C][O])c(c([C])c3oc2=O)[O];246.0808:[C]1[C][C]c2c1c3[c]c([C][O])c(c([C])c3oc2=O)[O] 300.13615912 CNP0392333 C18H20O4 171.0039:[C10H4O3-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA OUPCWVFBGFLVPT 162.38486824866354 171.0039_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0392333 0.8475400081357908
0.6551592898693676 InChI=1S/C18H20O4/c1-3-4-5-6-7-8-14-10-15-12(2)13(11-19)9-16(20)17(15)18(21)22-14/h3-9,14,19-20H,10-11H2,1-2H3 696.0;612.0 2 245.0779:[C](=[C])[C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[C][O];246.0808:[C]([C])=[C][C]1[C]c2c([C])c([c]c(c2C(=O)O1)[O])[C][O] 300.13615911999995 CNP0354875 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA SONKWOUSGMELKH 157.0700561467616 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0354875 0.7503336947200081
0.6483776917472164 InChI=1S/C18H20O4/c1-10-11(2)18(20)22-17-12(3)15(9-8-13(10)17)21-16-7-5-4-6-14(16)19/h8-9,16H,4-7H2,1-3H3 696.0;696.0 2 245.0779:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C]=O;246.0808:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O 300.13615912 CNP0367055 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA KCULEXZSDBOGID 155.44421337190994 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0367055 0.8827503538599021
0.6417230743804088 InChI=1S/C18H20O4/c1-9-13(22-4)6-10-5-11-7-18(2,3)8-12(19)14(11)17(21)15(10)16(9)20/h5-6,20-21H,7-8H2,1-4H3 696.0;796.0 2 245.0779:c1([C])c([c]c2[c][c]c(C([C])=O)c(c2c1[O])[O])O[C];246.0808:c1([C])c([c]c2[c][c]c(C([C])=O)c(c2c1[O])[O])O[C] 300.13615912 CNP0166601 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA NOYIBFVREAFPIU 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0166601 0.7520540937493029
0.6417230743804088 InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3 696.0;796.0 2 245.0779:C(#[C])C#C[C]=[C][C]=[C][C]([C][C]O[C]=O)OC([C])=O;246.0808:C(#[C])C#C[C]=[C][C]=[C][C]([C][C]O[C]=O)OC([C])=O 300.13615912 CNP0213939 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA PGHCYQUSYHWJAI 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0213939 0.7392809825458883
0.6417230743804088 InChI=1S/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3 696.0;796.0 2 245.0779:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])[O])[O];246.0808:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])[O])[O] 300.13615912 CNP0282130 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA MUBLYIKZGKHTMF 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0282130 0.7353937407307095
0.6417230743804088 InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3 696.0;796.0 2 245.0779:[c]1[c][c][c]c(-c2[c]c([c][c]c2[O])[C]([C][O])[O])c1[O];246.0808:[c]1[c][c][c]c(-c2[c]c([c][c]c2[O])[C]([C][O])[O])c1[O] 300.13615912 CNP0320965 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA PCEGAFMZBXEUGY 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0320965 0.7478014318900378
0.6417230743804088 InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3 696.0;796.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O] 300.13615912 CNP0323905 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA HKSHEXWQPGOEAT 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0323905 0.7527524147546536
0.6417230743804088 InChI=1S/C18H20O4/c1-3-13-11(2)14-9-8-12(10-17(14)22-18(13)20)21-16-7-5-4-6-15(16)19/h8-10,16H,3-7H2,1-2H3 696.0;796.0 2 245.0779:[C]([C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C][C]=O;246.0808:[C]([C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C][C]=O 300.13615912 CNP0360999 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA IZNVGPOGWHWRJT 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0360999 0.8826600383369942
0.6417230743804088 InChI=1S/C18H20O4/c1-18(2)8-7-10-9-13-11-5-3-4-6-12(11)17(20)21-16(13)14(19)15(10)22-18/h9,19H,3-8H2,1-2H3 696.0;796.0 2 245.0779:[C]1[C]c2[c]c3[c][c]c(=O)oc3c(c2OC1([C])[C])[O];246.0808:[C]1[C]c2[c]c3[c][c]c(=O)oc3c(c2OC1([C])[C])[O] 300.13615912 CNP0392331 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA QIFWZDHYPDIHRK 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0392331 0.8166688175258471
0.6417230743804088 InChI=1S/C18H20O4/c1-18(2)9-14(19)17-13(8-16(20)22-15(17)10-18)11-4-6-12(21-3)7-5-11/h4-7,13H,8-10H2,1-3H3 696.0;796.0 2 245.0779:[c]1[c]c([c][c]c1O[C])[C]2[C]C(=O)OC([C])=C2[C]=O;246.0808:[c]1[c]c([c][c]c1O[C])[C]2[C]C(=O)OC([C])=C2[C]=O 300.13615912 CNP0412636 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA URYLFBRHPZSWSR 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0412636 0.7654292714859985
0.636689474447898 InChI=1S/C18H20O4/c1-11(2)16(20)10-15-17(21)8-13(9-18(15)22-3)12-4-6-14(19)7-5-12/h4-9,16,19-21H,1,10H2,2-3H3 708.0;808.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O] 300.13615912 CNP0118766 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA GPXDTQNKGDHGDE 152.64204147898673 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0118766 0.7559230426122655
0.636689474447898 InChI=1S/C18H20O4/c1-9-11(3)22-18(12-4-6-13(19)7-5-12)17-15(21)8-14(20)10(2)16(9)17/h4-9,11,18-21H,1-3H3 708.0;808.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C](c2c([c]c(c([C])[c]2)[O])[O])[O];246.0808:[c]1[c]c([c][c]c1[O])[C](c2c([c]c(c([C])[c]2)[O])[O])[O] 300.13615912 CNP0353692 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA VJFJLZJZRYKHIS 152.64204147898673 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0353692 0.746583074768617
0.6153854011400622 InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3 796.0;696.0 2 245.0779:C(#[C])C#C[C]=[C][C]([C][C][C][C]O[C]=O)OC([C])=O;246.0808:C(#[C])C#C[C]=[C][C]([C][C][C][C]O[C]=O)OC([C])=O 300.13615912 CNP0329649 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA CMCNGTPCRZUCOY 147.5345324466662 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0329649 0.7363570670867777
0.5574256219277751 InChI=1S/C18H20O4/c1-10-6-5-7-13-15(10)14(9-21-12(3)19)16-11(2)8-22-18(16)17(13)20-4/h5,7-8,10H,6,9H2,1-4H3 960.0;960.0 2 245.0779:c1([C])[c]oc2c1c([C]OC([C])=O)[c]c([C])c2O[C];246.0808:c1([C])[c]oc2c1c([C]OC([C])=O)[c]c([C])c2O[C] 300.13615912 CNP0120677 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA XEQHHCCBPXDDKH 133.6390631830875 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0120677 0.7303681687957866
0.5574256219277751 InChI=1S/C18H20O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h5,7,9-10H,6,8H2,1-4H3 960.0;960.0 2 245.0779:c1([C])[c]c([C])c(c2c1c([C]OC([C])=O)[c]o2)O[C];246.0808:c1([C])[c]c([C])c(c2c1c([C]OC([C])=O)[c]o2)O[C] 300.13615912 CNP0230505 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA OAUIVPUMZYBOSH 133.6390631830875 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0230505 0.732872478395265
0.5541805279837569 InChI=1S/C18H20O4/c1-10(19)13-14(20)11-6-8-17(2,3)21-15(11)12-7-9-18(4,5)22-16(12)13/h6-9,20H,1-5H3 972.0;972.0 2 245.0779:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])[O];246.0808:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])[O] 300.13615912 CNP0209385 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA XRHPXNGPQXCQNJ 132.8610736225791 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0209385 0.7085087493035496
0.5476023492740858 InChI=1S/C18H20O4/c1-18(2)12-8-7-11(15(18)9-12)10-22-17(21)14-6-4-3-5-13(14)16(19)20/h3-7,12,15H,8-10H2,1-2H3,(H,19,20) 1520.0;2120.0;1392.0;1492.0 2 171.0039:[c]1[c][c]c(c([c]1)C(=O)O[C][C])[C]=O;189.0145:[c]([c])c(c([c])C(=O)[O])C(=O)O[C][C]=[C];245.0779:[c]1[c][c]c(c([c]1)C(=O)O[C]C(=[C])[C][C][C])C(=O)[O];246.0808:[c]1[c][c]c(c([c]1)C(=O)O[C]C(=[C])[C][C][C])C(=O)[O] 300.13615912 CNP0301199 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA LIHLANQDHBLNBZ 131.2839992908124 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0301199 0.7042206684024528
0.5358770676575024 InChI=1S/C18H20O4/c1-4-12-10-8-13-15-17(2,11(10)9-14(19)21-12)6-5-7-18(15,3)16(20)22-13/h4,8-9,12-13,15H,1,5-7H2,2-3H3 1044.0;1044.0 2 245.0779:C12=[C][C]3[C](C([C])([C])C2=[C]C(=O)O[C]1)[C]([C])C(=O)O3;246.0808:C12=[C][C]3[C](C([C])([C])C2=[C]C(=O)O[C]1)[C]([C])C(=O)O3 300.13615912 CNP0260475 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA DTNAVVKBJYWEIO 128.4729414758182 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0260475 0.7457643696888749
0.5358770676575024 InChI=1S/C18H20O4/c1-10-6-5-7-18(2)9-12-11(8-13(10)18)14(19)16(21-3)17(22-4)15(12)20/h5,7,13H,1,6,8-9H2,2-4H3 1044.0;1044.0 2 245.0779:[C](=[C])[C]1[C]C2=C([C][C]1)C(C(=C(C2=O)O[C])O[C])=O;246.0808:[C](=[C])[C]1[C]C2=C([C][C]1)C(C(=C(C2=O)O[C])O[C])=O 300.13615912 CNP0424408 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA GFWSTYAKNHELSQ 128.4729414758182 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0424408 0.7084149048226689
0.5245927752397193 InChI=1S/C17H20N2OS/c1-12(10-18-2)11-19-14-5-3-4-6-16(14)21-17-9-13(20)7-8-15(17)19/h3-9,12,18,20H,10-11H2,1-2H3 1629.0;1529.0;1629.0;1529.0 2 171.0039:[c]1[c][c]c2c([c]1)Sc([c])c([c])[N]2;189.0145:[c]([c])c1[c][N]c2[c][c]c([c]c2S1)[O];245.0779:[c]([c])c1[c]N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O];246.0808:[c]1[c]c([c]c2c1N([C][C]([C])[C][N])c([c])[c]S2)[O] 300.12963426 CNP0120212 C17H20N2OS 171.0039:[C10H6NS-H]+;189.0145:[C10H6NOS]+H+;245.0779:[C14H13NOS+H]+H+;246.0808:[C13H14N2OS]+ UHFFFAOYSA JLFZIRJRVORRAN 125.76760787062568 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0120212 0.6732322490039588
0.5099994809025657 InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3 1144.0;1244.0 2 245.0779:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C][C]=O)=O)[C]=O)=O;246.0808:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C][C]=O)=O)[C]=O)=O 300.13615912 CNP0165669 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA CTSXBYQFSBUGKB 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0165669 0.6712660946229516
0.5099994809025657 InChI=1S/C18H20O4/c1-17-9-6-10-18(2,16(21)22-3)15(17)14(20)13(19)11-7-4-5-8-12(11)17/h4-5,7-8,15H,6,9-10H2,1-3H3 1144.0;1244.0 2 245.0779:[c]1[c][c]c2c([c]1)[C][C](C(C2=O)=O)[C]([C])C(=O)O[C];246.0808:[c]1[c][c]c2c([c]1)[C][C](C(C2=O)=O)[C]([C])C(=O)O[C] 300.13615912 CNP0200804 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA XQLKPDDGGMEWNN 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0200804 0.6904744030839299
0.5099994809025657 InChI=1S/C18H20O4/c1-9-7-10-11(8-12(9)19)18(4)6-5-13(20)17(2,3)16(18)15(22)14(10)21/h7-8,19,22H,5-6H2,1-4H3 1144.0;1244.0 2 245.0779:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C(C(=[C]1)[O])=O)[O];246.0808:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C(C(=[C]1)[O])=O)[O] 300.13615912 CNP0263924 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA ZZDCWODPQPPGMH 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0263924 0.6885516301542297
0.5099994809025657 InChI=1S/C18H20O4/c1-9-5-12-10(7-16(9)22-4)11-6-15(20)17(21)18(2,3)13(11)8-14(12)19/h5-7,13,17,21H,8H2,1-4H3 1144.0;1244.0 2 245.0779:[c]1[c]c2c([c]c1O[C])C(=[C]C([C][O])=O)[C][C]C2=O;246.0808:[c]1[c]c2c([c]c1O[C])C(=[C]C([C][O])=O)[C][C]C2=O 300.13615912 CNP0319840 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA BTDAOPUGXVSATO 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0319840 0.6956683671495321
0.5075367143178173 InChI=1S/C18H20O4/c1-9-11-7-14-12(10(2)18(5,6)22-16(14)20)8-13(11)15(19)21-17(9,3)4/h7-8H,1-6H3 1156.0;1256.0 2 245.0779:C1([C])=c2[c]c(c([c]c2C(=O)OC1([C])[C])=[C])C(=O)[O];246.0808:C1([C])=c2[c]c(c([c]c2C(=O)OC1([C])[C])=[C])C(=O)[O] 300.13615912 CNP0107495 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA UWFBUSOQLUIUIF 121.6785313848448 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0107495 0.6702783197322261
0.5075367143178173 InChI=1S/C18H20O4/c1-9-5-6-13-10(2)8-22-16-12(4)17(20)18(21,7-11(3)19)15(9)14(13)16/h5-6,10,21H,7-8H2,1-4H3 1156.0;1256.0 2 245.0779:[c]1[c][c]c2c([c]1)C(=C([C])C(C2([C]C([C])=O)[O])=O)[O];246.0808:[c]1[c][c]c2c([c]1)C(=C([C])C(C2([C]C([C])=O)[O])=O)[O] 300.13615912 CNP0198946 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA UTWJVJSYBONGHX 121.6785313848448 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0198946 0.6815316025761107
0.5051107977340775 InChI=1S/C18H20O4/c1-18(2)17(20)10-14-15(21-3)8-12(9-16(14)22-18)11-4-6-13(19)7-5-11/h4-9,17,19-20H,10H2,1-3H3 1168.0;1268.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O] 300.13615912 CNP0305650 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA WSHRCZSQUIEWRF 121.0969341154367 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0305650 0.7218255410736493
0.4854508612153204 InChI=1S/C17H20N2OS/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)21(20)17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3 1529.0;1629.0;1529.0 2 189.0145:[c]1[c][c]c2c([c]1)S(c([c][c])[c][N]2)=O;245.0779:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])=O;246.0808:[c]1[c][c]c2c([c]1)S([c]c([c])N2[C][C]([C])[C][N])=O 300.12963426 CNP0102460 C17H20N2OS 189.0145:[C10H6NOS]+H+;245.0779:[C14H13NOS+H]+H+;246.0808:[C13H14N2OS]+ UHFFFAOYSA FIKNHGQUFVLBIM 116.3835958775577 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0102460 0.6528745982823662
0.4699771844410914 InChI=1S/C18H20O4/c1-8-5-10-12(11(19)6-8)18-7-9(18)3-4-17(2)15(18)14(13(10)20)22-16(17)21/h5-6,9,13-15,19-20H,3-4,7H2,1-2H3 1392.0;1324.0 2 245.0779:c1([C])[c]c2c(c([c]1)[O])C3([C][C]3)[C][C]([C]2[O])O[C]=O;246.0808:[C]1[C][C]2[C]C23c([c][C]([C]4[C]3C1([C])C(=O)O4)[O])[c][O] 300.13615912 CNP0221820 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA VZCXUHPOIGXDPZ 112.6738854036215 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0221820 0.6987135264710492
0.4483374462759694 InChI=1S/C18H20O4/c1-11(10-22-13(3)19)9-17(20)16-8-7-14-12(2)5-4-6-15(14)18(16)21/h4-8,11,21H,9-10H2,1-3H3 1572.0;1324.0 2 245.0779:[c]([c])c1[c][c][c]c(C([C][C][C]OC([C])=O)=O)c1[O];246.0808:[c]1[c][c]c([c])c(c1C([C][C]([C])[C]OC([C])=O)=O)[O] 300.13615912 CNP0129963 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA IEAVPUOPDGFUOO 107.4859029676636 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0129963 0.6664298404463289
0.4378267735773149 InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2 1672.0;1324.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c([c][c][C][C]([C][O])[O])c([c])[O];246.0808:[c]1[c]c([C][C]([C][O])[O])[c]c(-c([c][c][c][O])[c])c1[O] 300.13615911999995 CNP0110391 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA LHJCLTLPXXKFTJ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0110391 0.6615071064179378
0.4378267735773149 InChI=1S/C18H20O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h2-6,13-14,19-20H,7-10H2,1H3 1672.0;1324.0 2 245.0779:[c]1[c][c]c([C][C][C]2[C][C]([C]C(=O)O2)[O])c([c]1)[c][O];246.0808:[c]1[c][c]c(c([c]1)[c][C][C][C]2[C][C]([C]C(=O)O2)[O])[O] 300.13615912 CNP0270343 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA WPIRBMJVHYVQRJ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0270343 0.6800181125980574
0.4378267735773149 InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2 1672.0;1324.0 2 245.0779:[c]([c][c])c([c]-c1[c]c([c][c]c1[O])[C][C]([C][O])[O])[O];246.0808:[c]([c])c(c([c])-c1[c]c([c][c]c1[O])[C][C]([C][O])[O])[O] 300.13615912 CNP0374914 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA ORPULAPYNPMMAQ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0374914 0.6574055804159069
0.4369674234644817 InChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21) 1629.0;1529.0 2 245.0779:[c]1[c][c][c]c([c]1)N=C([N][C]([C])[C]([c][c][c])[O])[S];246.0808:[c]1[c][c][c]c([c]1)N=C([N][C]([C])[C]([c][c][c])[O])[S] 300.12963426 CNP0364748 C17H20N2OS 245.0779:[C13H14N2OS-H]+;246.0808:[C13H14N2OS]+ UHFFFAOYSA AZVZKKUWPINSTE 104.76001607419312 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0364748 0.636868053904812
0.4315905459125093 InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1[O])O[C])[O])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1[O])O[C])[O])=O 300.13615912 CNP0154784 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA SGSWJLOWQDDBPP 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0154784 0.6504855264406956
0.4315905459125093 InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1O[C])[O])[O])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1O[C])[O])[O])=O 300.13615912 CNP0174399 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA HBRYKWADRULLHU 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0174399 0.6504992408861203
0.4315905459125093 InChI=1S/C18H20O4/c1-11-14(20-2)10-16(21-3)17-13(19)9-15(22-18(11)17)12-7-5-4-6-8-12/h4-8,10,13,15,19H,9H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C]1[C][C](c2c([c]c([c]c2O1)O[C])O[C])[O];246.0808:[c]([c])[c][C]1[C][C](c2c([c]c([c]c2O1)O[C])O[C])[O] 300.13615912 CNP0204983 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LQSMRIYSKPIMBU 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0204983 0.6643278203584408
0.4315905459125093 InChI=1S/C18H20O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-8,11,20H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c([c]c1[O])O[C])O[C])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c([c]c1[O])O[C])O[C])=O 300.13615912 CNP0301624 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ACLIVQJKNNTVHO 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0301624 0.64998227440453
0.4301265855859008 InChI=1S/C18H20O4/c1-4-13(14-7-5-6-8-16(14)20)15-10-17(21-2)12(11-19)9-18(15)22-3/h4-10,13,19-20H,1,11H2,2-3H3 1684.0;1584.0 2 245.0779:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])[O];246.0808:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])[O] 300.13615911999995 CNP0137700 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA RYSKPOCOQZHSCG 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0137700 0.6406195258829079
0.4301265855859008 InChI=1S/C14H16N6O2/c1-22-10-4-2-3-9(7-10)18-14-19-12(15-5-6-21)11-13(20-14)17-8-16-11/h2-4,7-8,21H,5-6H2,1H3,(H3,15,16,17,18,19,20) 1684.0;1584.0 2 245.0779:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c][O])n1)[O];246.0808:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c][O])n1)[O] 300.133473752 CNP0199422 C14H16N6O2 245.0779:[C10H10N6O2-H]+;246.0808:[C10H10N6O2]+ UHFFFAOYSA KUBAVPMRUTXDMX 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0199422 0.6400931334838674
0.4301265855859008 InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3 1684.0;1584.0 2 245.0779:[C](=[C])[C]([c][c][c][O])c1[c]c(c([c]c1[O])O[C])O[C];246.0808:[C](=[C])[C]([c][c][c][O])c1[c]c(c([c]c1[O])O[C])O[C] 300.13615912 CNP0253788 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA JLUJZVADYBGFMC 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0253788 0.6449082918234905
0.4301265855859008 InChI=1S/C18H20O4/c1-20-15-12-16(21-2)18(22-3)17(19)14(15)11-7-10-13-8-5-4-6-9-13/h4-10,12,19H,11H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C]=[C][C]c1c([c]c(c(c1[O])O[C])O[C])[O];246.0808:[c]([c])[c][C]=[C][C]c1c([c]c(c(c1[O])O[C])O[C])[O] 300.13615912 CNP0254236 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA KQKLQWMUEXIWFD 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0254236 0.6450187882087773
0.4301265855859008 InChI=1S/C18H20O4/c1-20-16-10-5-4-7-13(16)8-6-9-14-11-12-15(19)18(22-3)17(14)21-2/h4-8,10-12,19H,9H2,1-3H3 1684.0;1584.0 2 245.0779:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c([c])[c][O];246.0808:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c([c])[c][O] 300.13615912 CNP0294742 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NARXDKNFDGSLCT 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0294742 0.6465090842866371
0.4301265855859008 InChI=1S/C18H20O4/c1-20-15-12-16(21-2)18(22-3)17(19)14(15)11-7-10-13-8-5-4-6-9-13/h4-9,11-12,19H,10H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C][C]=[C]c1c([c]c(c(c1[O])O[C])O[C])[O];246.0808:[c]([c])[c][C][C]=[C]c1c([c]c(c(c1[O])O[C])O[C])[O] 300.13615912 CNP0321658 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA SHFNRUKISUMFMW 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0321658 0.6460317353917838
0.4301265855859008 InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3 1684.0;1584.0 2 245.0779:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1[O])O[C])O[C];246.0808:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1[O])O[C])O[C] 300.13615912 CNP0321916 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NKFNPUQSPATHPN 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0321916 0.6443288173401889
0.4301265855859008 InChI=1S/C18H20O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c([c]c1O[C])[O])O[C])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c([c]c1O[C])[O])O[C])=O 300.13615912 CNP0324985 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ASIBRDHUNIEPQI 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0324985 0.6484898538160875
0.4301265855859008 InChI=1S/C18H20O4/c1-22-14-11-16(20)18(17(21)12-14)15(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12,20-21H,5-6,9-10H2,1H3 1684.0;1584.0 2 245.0779:[C]([C][C][c][c][c])[C]C(c1c([c]c([c]c1[O])[O])[O])=O;246.0808:[C]([C][C][c][c][c])[C]C(c1c([c]c([c]c1[O])[O])[O])=O 300.13615912 CNP0370158 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ICBQRENZQVXEPH 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0370158 0.6530174774679569
0.4257782984542952 InChI=1S/C18H20O4/c1-9-8-21-18-15(9)11(3)16-10(2)14(22-12(4)19)7-6-13(16)17(18)20-5/h6-8,10,14H,1-5H3 1703.0;1703.0 2 245.0779:[C]1=[C]c2c([C][C]1OC([C])=O)c([C])[c]c(c2O[C])o;246.0808:[C]1=[C]c2c([C][C]1OC([C])=O)c([C])[c]c(c2O[C])o 300.13615912 CNP0286075 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA ZRFLKTSHIISUTA 102.07749821821712 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0286075 0.6789630140664165
0.4106690505292314 InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19) 1244.0 2 245.0779:[C]1([C])[C]([C](C(=[C][O])C(=O)O1)[C]([C][O])[O])N=[C][O] 300.13213635999995 CNP0285092 C13H20N2O6 245.0779:[C10H12NO6+2H]+H+ UHFFFAOYSA PQVQBAAWCOTEBG 98.4551571225146 245.0779_999.0 1 7 1032 1032_CNP0285092 0.650692763308531
0.4024415649168997 InChI=1S/C18H20O4/c1-9-11-5-6-13-12(7-8-14(19)18(13)22-4)15(11)17(21-3)10(2)16(9)20/h7-8,19-20H,5-6H2,1-4H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c]c(c1[O])O[C])-c([c]c([C])[c][O])[c]O[C];246.0808:[c]1[c]c([c]c(c1[O])O[C])-c([c]c([C])[c][O])[c]O[C] 300.13615912 CNP0110444 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA OEGNRAQRMQPIAM 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0110444 0.6439136826013357
0.4024415649168997 InChI=1S/C18H20O4/c1-10-16(20)14-8-9-15(12-4-6-13(19)7-5-12)22-18(14)11(2)17(10)21-3/h4-7,15,19-20H,8-9H2,1-3H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]Oc(c([C])[c]O[C])[c][c][O];246.0808:[c]([c][c][C]Oc1c([C])c(c([C])c([c]1)[O])O[C])[c][O] 300.13615912 CNP0273877 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H14O4]+ UHFFFAOYSA YJISGTCXJZYPLU 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0273877 0.6481943957430863
0.4024415649168997 InChI=1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]O[c][c]c([c][c]O[C])O[C];246.0808:[c]([c][c][C]Oc1c([C])c([c]c([c]1)O[C])O[C])[c][O] 300.13615912 CNP0274715 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H14O4]+ UHFFFAOYSA QLOCJYGIPSLTMH 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0274715 0.6489333491327239
0.398591238281006 InChI=1S/C19H16N4/c1-2-6-14-11-23(10-9-13(14)5-1)19-18-17(20-12-21-19)15-7-3-4-8-16(15)22-18/h1-8,12,22H,9-11H2 1977.0;1877.0 2 245.0779:[c]1[c][c]c2c([c]1)nc3c2n[c]nc3[N][C]c([c][c])[c];246.0808:[c]1[c][c]c2c([c]1)nc3c2n[c]nc3[N][C]c([c][c])[c] 300.137496512 CNP0222239 C19H16N4 245.0779:[C15H10N4-H]+;246.0808:[C15H10N4]+ UHFFFAOYSA LSBGYWOQKNFBPD 95.55958244732824 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0222239 0.6260363632269437
0.3945446145367355 InChI=1S/C18H20O4/c1-19-13-7-8-14-11(9-13)5-6-12-10-15(20-2)17(21-3)18(22-4)16(12)14/h7-10H,5-6H2,1-4H3 2020.0;1920.0 2 245.0779:[c]([c][c]O[C])[c]-c1[c][c]c(c(c1O[C])O[C])O[C];246.0808:[c]([c][c]O[C])[c]-c1[c][c]c(c(c1O[C])O[C])O[C] 300.13615912 CNP0203428 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA RNOWMIWJGKYBRI 94.58943148015793 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0203428 0.6395234459685302
0.3945446145367355 InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3 2020.0;1920.0 2 245.0779:[c]([c][c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[c]O[C];246.0808:[c]([c][c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[c]O[C] 300.13615912 CNP0388613 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NODOVAFZWHOGIU 94.58943148015793 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0388613 0.6457044992176817
0.3934380656524535 InChI=1S/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3 2032.0;1932.0 2 245.0779:[c]([c][c][C]O[C](c1[c][c]c([c][c]1)O[C])[O])[c]O[C];246.0808:[c]([c][c][C]O[C](c1[c][c]c([c][c]1)O[C])[O])[c]O[C] 300.13615912 CNP0394459 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LYZZEJQTEOAYRE 94.32414378894931 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0394459 0.6402157182964616
0.3856094779856847 InChI=1S/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3 2120.0;2020.0 2 245.0779:[c]1[c]c(c([c]c1-[c]c([c][c]O[C])O[C])O[C])O[C];246.0808:[c]1[c]c(c([c]c1-[c]c([c][c]O[C])O[C])O[C])O[C] 300.13615912 CNP0269752 C18H20O4 245.0779:[C14H15O4-2H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA IQOUQPBWTJSPDL 92.44729227606854 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0269752 0.6363094858251188
0.3683710816328825 InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3 2648.0;1324.0 2 245.0779:[c]([c])c([c])[C]=[C][C]([c][c][c]c([c][O])[O])[C]([C][O])[O];246.0808:[C](=[C]c([c])[c])[C](c1[c][c]c(c([c]1)[O])[O])[C]([C][O])[O] 300.13615911999995 CNP0242168 C18H20O4 245.0779:[C14H15O4-2H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA PUDJVOUPUJHFDP 88.31450209071585 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0242168 0.6195612716648576
0.3259362068514492 InChI=1S/C14H16N6O2/c1-21-9-4-3-8(10(5-9)22-2)6-16-12-11-13(18-7-17-11)20-14(15)19-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20) 2034.0 2 245.0779:[c]([C][N]c1[c]-c([n])nc(=[N])n1)c([c][c]O[C])O[C] 300.13347375200004 CNP0200096 C14H16N6O2 245.0779:[C11H13N5O2-2H]+ UHFFFAOYSA JIEINQPPXGNNJJ 78.14102478899046 245.0779_999.0 1 7 1032 1032_CNP0200096 0.5941086535168072
0.2930783029239462 InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-13-11-12(17-8-16-11)19-14(20-13)15-6-7-21/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20) 2550.0 2 245.0779:[c]([c][c][N]c1c([c]nc(=N[C][C][O])n1)[n])[c]O[C] 300.133473752 CNP0414835 C14H16N6O2 245.0779:[C11H12N5O2-H]+ UHFFFAOYSA JEBIUZWCBIYLBG 70.26356217102644 245.0779_999.0 1 7 1032 1032_CNP0414835 0.5776114650626051
0.2878273055562118 InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-14-19-12(15-6-7-21)11-13(20-14)17-8-16-11/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20) 2650.0 2 245.0779:[c]([c][c][N]c1nc(c(-[c]n1)[n])[N][C][C][O])[c]O[C] 300.133473752 CNP0396469 C14H16N6O2 245.0779:[C11H13N5O2-2H]+ UHFFFAOYSA WWUQHFBJOHWYLK 69.00467068596333 245.0779_999.0 1 7 1032 1032_CNP0396469 0.5745452519839904
0.062255970279106 InChI=1S/C18H20O4/c1-19-14-7-4-12-5-8-15(22-17(12)11-14)13-6-9-16(20-2)18(10-13)21-3/h4,6-7,9-11,15H,5,8H2,1-3H3 2284.0 2 246.0808:c([c])([c]c(c([c])O[C])O[C])[C]O[c][c]c([c])O[C] 300.13615912 CNP0126448 C18H20O4 246.0808:[C14H15O4-H]+ UHFFFAOYSA MZTMCSKWSQDRAX 14.92545232650224 246.0808_65.4 1 7 1032 1032_CNP0126448 0.4979261587289077
0.0580760033957333 InChI=1S/C19H16N4/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-23-19-14-8-7-13-18(19)20-21-23/h1-14H,15H2 2648.0 2 246.0808:[c]1[c][c]c2c([c]1)n([C]N(c([c][c])[c][c])[c][c][c])nn2 300.137496512 CNP0355104 C19H16N4 246.0808:[C15H12N4-2H]+ UHFFFAOYSA JHTBDSXEVYRGNP 13.92333323391658 246.0808_65.4 1 7 1032 1032_CNP0355104 0.459541062566091
0.0 InChI=1S/C13H22N2O6/c16-10(14-8-12(18)19)6-4-2-1-3-5-7-11(17)15-9-13(20)21/h1-9H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2 2 300.13323351981995 CNP0043227 C13H20N2O6-2 UHFFFAOYSA BTNOMERAILJNMK 0.0 0 7 1032 1032_CNP0043227 0.43518222033243215
0.0 InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3 2 300.13615912 CNP0130981 C18H20O4 UHFFFAOYSA GGFQQRXTLIJXNY 0.0 0 7 1032 1032_CNP0130981 0.44404706414830925
0.0 InChI=1S/C18H20O4/c1-12(11-19)3-8-16-17(21)9-14(10-18(16)22-2)13-4-6-15(20)7-5-13/h3-7,9-10,19-21H,8,11H2,1-2H3 2 300.13615911999995 CNP0168748 C18H20O4 UHFFFAOYSA FUZKQBSTUDDVLG 0.0 0 7 1032 1032_CNP0168748 0.4677300890414537
0.0 InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3 2 300.13615912 CNP0220143 C18H20O4 UHFFFAOYSA PTVAOGIYBMTHSN 0.0 0 7 1032 1032_CNP0220143 0.44404706414830925
0.0 InChI=1S/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2 2 300.13615912 CNP0221914 C18H20O4 UHFFFAOYSA HPWAVLBKHKUIQJ 0.0 0 7 1032 1032_CNP0221914 0.45635229753938594
0.0 InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22) 2 300.13615911999995 CNP0253517 C18H20O4 UHFFFAOYSA HDRUWFRNPPKRDB 0.0 0 7 1032 1032_CNP0253517 0.43705314711726306
0.0 InChI=1S/C18H20O4/c1-19-15-7-13(8-16(11-15)20-2)5-6-14-9-17(21-3)12-18(10-14)22-4/h5-12H,1-4H3 2 300.13615912 CNP0275628 C18H20O4 UHFFFAOYSA PVCLRSRSMZBWMF 0.0 0 7 1032 1032_CNP0275628 0.4434000326941444
0.0 InChI=1S/C18H20O4/c1-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(2)20/h3,5,7,9,12,14H,11,13,15-16H2,1-2H3 2 300.13615912 CNP0320389 C18H20O4 UHFFFAOYSA QHXFTVWYKDZXPJ 0.0 0 7 1032 1032_CNP0320389 0.4451839921786373
0.0 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3 2 300.13615912 CNP0325469 C18H20O4 UHFFFAOYSA JDBCWSHYEQUBLW 0.0 0 7 1032 1032_CNP0325469 0.44393862884219415
0.0 InChI=1S/C18H20O4/c19-9-1-2-12-3-8-17-15(10-12)16(11-20)18(22-17)13-4-6-14(21)7-5-13/h3-8,10,16,18-21H,1-2,9,11H2 2 300.13615911999995 CNP0351639 C18H20O4 UHFFFAOYSA CHTIIECQJLRFQJ 0.0 0 7 1032 1032_CNP0351639 0.4683515213588341
0.0 InChI=1S/C18H20O4/c19-10-17-14(9-12-1-5-15(20)6-2-12)11-22-18(17)13-3-7-16(21)8-4-13/h1-8,14,17-21H,9-11H2 2 300.13615911999995 CNP0371207 C18H20O4 UHFFFAOYSA VTBUYLULHBDANC 0.0 0 7 1032 1032_CNP0371207 0.4740971970802099
0.0 InChI=1S/C18H20O4/c1-20-15-9-17(21-2)16-8-13(11-22-18(16)10-15)7-12-3-5-14(19)6-4-12/h3-6,9-10,13,19H,7-8,11H2,1-2H3 2 300.13615912 CNP0419921 C18H20O4 UHFFFAOYSA TXKVBZXCDLEHMT 0.0 0 7 1032 1032_CNP0419921 0.4672785114136879
1.0 InChI=1S/C20H30O7/c1-6-10(2)18(23)27-17-16-14(13(5)19(24)26-16)8-7-11(3)20(17,25)15(22)9-12(4)21/h6,11-14,16-17,21,25H,7-9H2,1-5H3 1044.0;1244.0;808.0;348.0 2 169.0472:[C]([C])=C([C])C(=O)O[C][C]([C]=O)[O];171.032:[C]([C])([C]C([C]([C]O[C]=O)[O])=O)[O];267.1204:[C]1[C][C]C(C([C][C]([C])[O])=O)([C][C]2[C]1[C]([C])C(=O)O2)[O];327.1436:[C]1[C][C]([C])C(C([C][C]([C])[O])=O)([C]([C]2[C]1[C]([C])C(=O)O2)O[C]=O)[O] 382.1991533 CNP0321985 C20H30O7 169.0472:[C8H9O4]+;171.032:[C7H9O5-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA BBAISYCWVQINOR 314.4201839884456 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0321985 0.9994687866727672
0.9604443655209696 InChI=1S/C19H30N2O4S/c1-18(2,3)11-14(22)20-17-16(13-7-6-10-26-13)21(15(23)12-25-5)9-8-19(17,4)24/h6-7,10,16-17,24H,8-9,11-12H2,1-5H3,(H,20,22) 1201.0;1213.0;653.0;448.0 2 169.0472:[c]1[c][c]sc1[C][C]N=C([C])[O];171.032:[c]1[c][c]sc1[C][N]C([C][O])=O;267.1204:[c]1[c][c]sc1[C][C]([C]([C])[O])N=C([C]C([C])([C])[C])[O];327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C]O[C])=O)[O])N=C([C])[O] 382.19262844 CNP0016176 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H6NO2S+2H]+H+;267.1204:[C14H21NO2S]+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA HJBJXRFJPBBBIU 301.9830941177692 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0016176 0.972557424145268
0.9563409503033802 InChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h5,11-16,21-22,25H,6-9H2,1-4H3 1492.0;1244.0;808.0;348.0 2 95.0873:[C]([C])([C])[C][C]([C])[C];169.0472:[C][C][C]1[C]([C])C([C][O])(C(=O)O1)[O];267.1204:[C]1[C][C]2[C]([C]C3([C])[C]([C][C][C]13)[O])C([C][O])(C(=O)O2)[O];327.1436:[C]1([C])[C][C]2[C]([C]C3([C])[C]([C][C]([C]13)O[C]=O)[O])C([C][O])(C(=O)O2)[O] 382.1991533 CNP0272500 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA GNFIFVXADUGFIS 300.6928975500737 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0272500 0.9712381643458918
0.9560834321223912 InChI=1S/C20H30O7/c1-4-12(2)20(26)13(3)5-6-14(21)7-15(22)8-16(23)9-18-10-17(24)11-19(25)27-18/h4-6,10-11,13-16,20-24,26H,7-9H2,1-3H3 708.0;348.0;1256.0;348.0 2 95.0873:[C]([C])=C([C])[C][C][C];169.0472:[C]([C])([C]c1[c]c([c]c(=O)o1)[O])[O];267.1204:[C](=[C][C][C])[C]([C][C]([C][C]([C]c([c]c([c])[O])o)[O])[O])[O];327.1436:[C](=[C][C]([C])[C][O])[C]([C][C]([C][C]([C]c1[c]c([c]c(=O)o1)[O])[O])[O])[O] 382.1991533 CNP0404657 C20H30O7 95.0873:[C7H11]+;169.0472:[C8H9O4]+;267.1204:[C14H21O5-2H]+;327.1436:[C16H23O7]+ UHFFFAOYSA NMHPSMFSNBAYRZ 300.6119286362268 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0404657 1.0
0.929484643088362 InChI=1S/C19H30N2O4S/c1-4-5-6-9-16(23)21-11-10-19(2,24)18(20-15(22)13-25-3)17(21)14-8-7-12-26-14/h7-8,12,17-18,24H,4-6,9-11,13H2,1-3H3,(H,20,22) 1201.0;1877.0;753.0;448.0 2 169.0472:[c]1[c][c]sc1[C][N]C([C][C])=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[C]([C])[C]C(N1[C][C]C([C])([C][C]1c2[c][c][c]s2)[O])=O;327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0229109 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C14H19NO2S+H]+H+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA NIGIYQJEEFJFGW 292.2487324942775 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0229109 0.9537497023040705
0.9263276696071296 InChI=1S/C19H30N2O4S/c1-18(2,3)11-15(23)21-9-8-19(4,24)17(20-14(22)12-25-5)16(21)13-7-6-10-26-13/h6-7,10,16-17,24H,8-9,11-12H2,1-5H3,(H,20,22) 1244.0;1877.0;765.0;448.0 2 169.0472:[c]1[c][c]sc1[C]N([C][C])[C]=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[c]1[c][c]sc1[C]2[C](C([C])([C][C][N]2)[O])N=[C][C]O[C];327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0005968 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C13H17N2O2S+H]+H+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA ATWUVRKQIVDTGS 291.25611631146177 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0005968 0.9512882323846689
0.9148590205108472 InChI=1S/C20H30O7/c1-10(2)9-13(21)26-18-17-14(12(4)19(24)27-17)16(23)15(22)11(3)7-6-8-20(18,5)25/h10-11,14,16-18,23,25H,4,6-9H2,1-3,5H3 1156.0;1056.0;708.0;448.0 2 95.0873:[C]([C][C][C][C])[C][C];169.0472:C1(=[C])[C][C]([C]([C]([C])[O])[O])OC1=O;267.1204:[C]1[C][C]C([C])([C][C]2[C](C(=[C])C(=O)O2)[C](C([C]1)=O)[O])[O];327.1436:[C]1[C][C]C([C])([C]([C]2[C](C(=[C])C(=O)O2)[C](C([C]1[C])=O)[O])O[C]=O)[O] 382.1991533 CNP0240128 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA YDDBYAHYJZNEBN 287.6501415525097 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0240128 0.9456428289305564
0.9148590205108472 InChI=1S/C20H30O7/c1-6-10(2)18(23)27-17-16-13(12(4)19(24)26-16)15(22)14(21)11(3)8-7-9-20(17,5)25/h10-11,13,15-17,22,25H,4,6-9H2,1-3,5H3 1156.0;1056.0;708.0;448.0 2 95.0873:[C]([C][C][C][C])[C][C];169.0472:C1(=[C])[C][C]([C]([C]([C])[O])[O])OC1=O;267.1204:[C]1[C][C]C([C])([C][C]2[C](C(=[C])C(=O)O2)[C](C([C]1)=O)[O])[O];327.1436:[C]1[C][C]C([C])([C]([C]2[C](C(=[C])C(=O)O2)[C](C([C]1[C])=O)[O])O[C]=O)[O] 382.1991533 CNP0339940 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA RKMHJTVICKKOSQ 287.6501415525097 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0339940 0.9456428289305564
0.9084358803420798 InChI=1S/C20H30O7/c1-5-11(2)10-25-15-7-19(4)16(22)8-20(24,27-19)13(9-21)6-14-17(15)12(3)18(23)26-14/h6,11,14-17,21-22,24H,3,5,7-10H2,1-2,4H3 1244.0;1504.0;908.0;448.0 2 169.0472:C(=[C])([C][O])C1([C][C]([C]([C])O1)[O])[O];171.032:C(=[C][C]O[C]=O)([C][O])C([C])([O])[O];267.1204:C1(=[C])[C]2[C]([C]=[C]C3([C][C](C([C])([C][C]2)O3)[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]=C([C][O])C3([C][C](C([C])([C][C]2O[C])O3)[O])[O])OC1=O 382.1991533 CNP0241128 C20H30O7 169.0472:[C8H11O4-2H]+;171.032:[C7H8O5-H]+;267.1204:[C14H16O5+2H]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA SBKQBDOWPVWTFN 285.6305766388623 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0241128 0.9579837528100424
0.908207874342642 InChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3 1492.0;1244.0;708.0;448.0 2 95.0873:[C]([C])([C])[C][C]([C])[C];169.0472:[C][C][C]1[C]([C])C([C][O])(C(=O)O1)[O];267.1204:[C]1[C][C]2[C]([C]C3([C])C([C][C][C]13)=O)C([C][O])(C(=O)O2)[O];327.1436:[C]1([C])[C][C]2[C]([C]C3([C])C([C][C]([C]13)O[C]=O)=O)C([C][O])(C(=O)O2)[O] 382.1991533 CNP0295022 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA SMAJXKLVHWNBRU 285.5588869505686 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0295022 0.9319070323322474
0.9080503955340204 InChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3 1308.0;1144.0;1504.0;1068.0;448.0 2 95.0873:[C]([C])[C][C][C]=[C][C];169.0472:[C](=[C])C(=[C][C][O])[C]1[C]OC(=O)O1;171.032:[C]([C]C([C])([C]1[C]OC(=O)O1)[O])[O];267.1204:[C](=[C])C1=C([C][O])[C]2C([C][C](C([C])([C])O2)[O])([C]([C]1)[O])[O];327.1436:[C]([C])=[C]C1=C([C][O])[C]2C([C][C](C([C])([C])O2)[O])([C]3[C]1OC(=O)O3)[O] 382.1991532999999 CNP0306794 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H7O4+H]+H+;171.032:[C7H8O5-H]+;267.1204:[C14H19O5]+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA IMQYAWIJNZPDJB 285.50937243458753 95.0873_314.0;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0306794 0.9577934335392331
0.8968080306808965 InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3 1044.0;708.0;448.0 2 169.0472:[C]1([C])[C]([C]OC([C])=O)[C]OC1=O;267.1204:[C]1=[C]C([C])([C]2[C]3[C]([C]C(=O)O3)[C][C]C([C])(C12[O])[O])[O];327.1436:[C]1=[C]C([C])([C]2[C]3[C]([C]([C])C(=O)O3)[C]([C]C([C])(C12[O])[O])O[C]=O)[O] 382.1991533 CNP0103200 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA QDEBNXLKVXHODZ 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0103200 0.9389305141503371
0.8968080306808965 InChI=1S/C20H30O7/c1-6-8(2)18(24)26-11-7-12(21)20(5)14(11)10(4)15(22)16-13(17(20)23)9(3)19(25)27-16/h8,10-17,21-23H,3,6-7H2,1-2,4-5H3 1044.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C]([C])[O])OC1=O)[C][O];267.1204:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])[O])O[C]=O)[O])OC1=O 382.1991533 CNP0243482 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA ZJFAILWSPOXDEU 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0243482 0.9334219712836961
0.8968080306808965 InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3 1044.0;708.0;448.0 2 169.0472:[C]1([C])[C]([C]([C])O[C]=O)[C]OC1=O;267.1204:[C]1=[C]C([C])([C]2[C]3[C]([C]C(=O)O3)[C][C]C([C])(C12[O])[O])[O];327.1436:[C]1=[C]C([C])([C]2[C]3[C]([C]([C])C(=O)O3)[C]([C]C([C])(C12[O])[O])O[C]=O)[O] 382.1991533 CNP0285635 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA OPGJIRGRIDHFPI 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0285635 0.9389305141503371
0.8968080306808965 InChI=1S/C20H30O7/c1-8(2)6-13(22)26-11-7-12(21)20(5)15(11)10(4)16(23)17-14(18(20)24)9(3)19(25)27-17/h8,10-12,14-18,21,23-24H,3,6-7H2,1-2,4-5H3 1044.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C]([C])[O])OC1=O)[C][O];267.1204:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])[O])O[C]=O)[O])OC1=O 382.1991533 CNP0287447 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA OKSQNWDMNROCEX 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0287447 0.9334219712836961
0.8941972929404712 InChI=1S/C20H30O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21,24H,4,6-9H2,1-3,5H3 1144.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C])OC1=O)[C]O[C]=O;267.1204:[C]1[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])[C]([C]C1([O])O3)[O];327.1436:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]([C]C1([O])O3)[O])O[C]=O 382.1991533 CNP0236123 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA CSYYHGVTSAUQEW 281.15367736831297 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0236123 0.9311149312739345
0.8889617665248145 InChI=1S/C20H30O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h10-15,21,24H,5-9H2,1-4H3 1392.0;708.0;448.0 2 169.0472:[C]1([C])[C]C([C][O])(C(=O)O1)O[C][C];267.1204:[C]1[C][C]2[C]3[C]C4([C]1[C][C]C4([C])[O])OC3([C][O])C(=O)O2;327.1436:[C]1([C])[C][C]2[C]3[C]C4([C]1[C]([C]C4([C])[O])O[C]=O)OC3([C][O])C(=O)O2 382.1991533 CNP0157813 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA AXGKPQRDFHOGSC 279.5075221894258 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0157813 0.9191727857597094
0.8821078041029478 InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3 1856.0;708.0;448.0 2 169.0472:[C]1([C]([C](C2([C]O2)[C]1[C])O[C])[O])[O];267.1204:[C]1=[C][C]2C([C][C]1)([C][O])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];327.1436:C1([C])=[C][C]2C([C][C]1O[C]=O)([C][O])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O] 382.1991533 CNP0125232 C20H30O7 169.0472:[C8H11O4-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA DDAUKBBLCGQHIP 277.35249806369256 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0125232 0.9351167997136538
0.8733907936028316 InChI=1S/C21H26N4O3/c1-3-5-11-25-20(27)16(19(26)23-21(25)28)18-17-14(10-12-24(18)4-2)13-8-6-7-9-15(13)22-17/h6-9,18,22,26H,3-5,10-12H2,1-2H3,(H,23,28) 2141.0;710.0;405.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c([c][O])c=O;327.1436:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c4c(nc(nc4=O)[O])[O] 382.200490692 CNP0160291 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA HFVWLWVTDZGDRK 274.6116940184168 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0160291 0.9177636800884077
0.8668500920181975 InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23) 1256.0;1056.0;796.0;796.0;696.0 2 95.0873:[C][C][C][C][C][C][C];169.0472:[C]([C])[C]([C]=O)OC([C][C][C]=O)=O;171.032:[C]([C]C(=O)[O])C(=O)O[C]([C])[C]=O;267.1204:[C][C][C][C][C][C][C](C([C]=[C])=O)OC([C][C]C(=O)[O])=O;327.1436:[C]([C])[C][C][C]([C])OC([C]=[C]C([C]([C])OC([C][C]C(=O)[O])=O)=O)=O 382.1991532999999 CNP0216385 C20H30O7 95.0873:[C7H13-2H]+;169.0472:[C8H8O4]+H+;171.032:[C7H8O5-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA CAOCHWFVLJETKN 272.5551654227627 95.0873_314.0;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0216385 0.9292427345344278
0.8504766575126416 InChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-8-4-5-13(21)16(25)20-9-6-12(7-10-20)15(24)19-11-14(22)23/h12-13H,4-11H2,1-3H3,(H,19,24)(H,22,23)/p-1 610.0;460.0 2 267.1204:[C]([C][C])[C]C(N1[C][C][C]([C][C]1)C(=N[C]C(=O)[O-])[O])=O;327.1436:[C]1[C][C]N([C]1C(N2[C][C][C]([C][C]2)C(=N[C]C(=O)[O-])[O])=O)C(=O)[O] 382.19835919591 CNP0286995 C18H28N3O6- 267.1204:[C13H19N2O4]+;327.1436:[C14H19N3O6+H]+H+ UHFFFAOYSA HEZAAVUFAKPLEV 267.407027133003 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0286995 0.8899207431371885
0.8275700415881369 InChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3 1504.0;1044.0;820.0;696.0 2 169.0472:C([C])(=O)O[C][C]1[C]OC([C])([C])O1;171.032:C([C])(=O)O[C]1[C]O[C]2[C]1O[C]O2;267.1204:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C][C])O[C]3O2)OC([C])=O;327.1436:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C]4[C]O[C]([C])O4)O[C]3O2)OC([C])=O 382.1991533 CNP0370611 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H7O5]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA BNYMWYFDNNGEAG 260.2047247394676 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0370611 0.877830254952382
0.8177557350354618 InChI=1S/C20H30O7/c1-13(21)22-12-14-15-16(25-19(24-15)8-4-2-5-9-19)17-18(23-14)27-20(26-17)10-6-3-7-11-20/h14-18H,2-12H2,1H3 1540.0;1492.0;820.0;696.0 2 169.0472:C([C])(=O)O[C][C]1[C][C][C][C](O1)[O];171.032:C([C])(=O)O[C][C]O[C]1[C]O[C]O1;267.1204:[C]1[C][C][C]C2([C]1)O[C]3[C][C][C]([C]OC([C])=O)O[C]3O2;327.1436:[C]1[C][C][C]C2([C]1)O[C]3[C]4[C]([C]([C]OC([C])=O)O[C]3O2)O[C]([C])O4 382.1991533 CNP0229627 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H8O5-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA AVMIIKLVEDAPFQ 257.1189086674565 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0229627 0.8724886770933957
0.8099565009484564 InChI=1S/C20H30O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,12,14-17,21-23H,1-2,4,8-10H2,3,5-6H3 1244.0;1144.0;1044.0;696.0;796.0 2 91.0548:[C](=[C])[C]([C])[C][C]=[C];95.0873:[C](=[C])[C]([C])[C][C]=[C];169.0472:C(=[C])([C][C]([C])O[C]=O)C(=O)O[C];267.1204:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1)[O])O[C]=O;327.1436:C(=[C])([C][O])[C][C]([C](C(=[C])C(=O)O[C])[C]([C])OC([C]([C])[C][O])=O)[O] 382.1991532999999 CNP0393673 C20H30O7 91.0548:[C7H9-2H]+;95.0873:[C7H9+H]+H+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H24O7-H]+ UHFFFAOYSA XLTGCIHAXSOPDM 254.66667205085128 91.0548_342.5;95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0393673 0.8792531681145646
0.7816591609507725 InChI=1S/C19H30N2O4S/c1-5-13(6-2)18(23)21-10-9-19(3,24)17(20-15(22)12-25-4)16(21)14-8-7-11-26-14/h7-8,11,13,16-17,24H,5-6,9-10,12H2,1-4H3,(H,20,22) 1244.0;1877.0;753.0;896.0 2 169.0472:[c]1[c][c]sc1[C]N([C][C])[C]=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[C]([C])[C]C(N1[C][C]C([C])([C][C]1c2[c][c][c]s2)[O])=O;327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0006049 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C14H19NO2S+H]+H+;327.1436:[C15H20N2O4S+2H]+H+ UHFFFAOYSA QZZRWWWDCYRTRP 245.7694172023959 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0006049 0.8583627785708986
0.7720025378515083 InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3 1492.0;796.0;696.0 2 169.0472:[C]([C])[C]([C]1C([C]([C])[C]([O])O1)=O)[O];267.1204:[C]1[C][C]([C])[C](C23C([C]([C])C([C][C]([C])C12[O])([O])O3)=O)[O];327.1436:[C]([C])([C])C1([C]C(C2([C])[C]C3(C1([C])C(C([C][O])([C]2[O])O3)=O)[O])=O)[O] 382.1991533 CNP0311785 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA IJPNDQQOKFKBRG 242.7331799908182 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0311785 0.8420767464886654
0.7583212978616554 InChI=1S/C21H26N4O3/c1-4-12(3)25-20(27)16(19(26)23-21(25)28)18-17-14(10-11-24(18)5-2)13-8-6-7-9-15(13)22-17/h6-9,12,18,22,27H,4-5,10-11H2,1-3H3,(H,23,26,28) 2141.0;1936.0;405.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])N1[C][C]c(c2[c][c][c][c][c]2)[c][C]1c(c([n])[O])[c][O];327.1436:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c4c(nc(nc4[O])=O)[O] 382.200490692 CNP0394506 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA BOZXGOZPEVRBCU 238.43152199601852 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0394506 0.8444630626997479
0.7551502269461383 InChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3 1504.0;1504.0;1392.0;696.0 2 169.0472:[C]1([C])[C]([C][O])C([C]([C]1[O])[C][O])=O;171.032:[C]1([C][O])[C][C]([C](C1=O)[C]([O])[O])[O];267.1204:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C]([C]3)[C]=O)[O])[O];327.1436:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])[O])[C]2[O])=O 382.1991533 CNP0125912 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H8O5-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA MACHVLUWIKEBPJ 237.43447329532123 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0125912 0.8310094782730444
0.7550977781627461 InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3 1056.0;1492.0;1056.0;696.0 2 95.0873:[C]([C])([C])C([C])=[C][C];169.0472:C1([C][C]([C])C([C])([C]([C][O])O1)[O])=O;267.1204:[C]1[C][C]([C])[C]C23C1(C([C])([C]C(=O)O2)C([C])([C]3[O])[O])[O];327.1436:[C]([C])([C][O])C=1[C]C2(C3([C])[C]C(=O)OC([C][O])([C]3[O])C2(C1[C])[O])[O] 382.1991533 CNP0206516 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA WIFHAKQJYHVTQK 237.41798233919712 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0206516 0.8495309504189612
0.7550977781627461 InChI=1S/C20H30O7/c1-10-5-6-17(23)16(4)8-14(22)27-15(10)20(17,26)19(25)12(3)13(11(2)9-21)7-18(16,19)24/h10-11,15,21,23-26H,5-9H2,1-4H3 1056.0;1492.0;1056.0;696.0 2 95.0873:[C]([C])([C])C([C])=[C][C];169.0472:C1([C][C]([C])C([C])([C]([C]O1)[O])[O])=O;267.1204:[C]1[C][C]([C])[C]2C3([C]1C([C])([C]C(=O)O2)C([C])([C]3[O])[O])[O];327.1436:[C]([C])([C][O])C=1[C]C2(C3([C])[C]C(=O)O[C]C([C]3[O])(C2(C1[C])[O])[O])[O] 382.1991533 CNP0308400 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA WEMMFYQBUDJVPE 237.41798233919712 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0308400 0.8488430952487367
0.7517834197702831 InChI=1S/C20H30O7/c1-9(2)13(22)16(25)26-17-18(5,6)7-12-11(4)14(23)15(24)19(10(3)8-21)20(12,17)27-19/h9,11-14,17,21-23H,3,7-8H2,1-2,4-6H3 1592.0;708.0;696.0 2 95.0873:[C]([C])[C][C][C]([C])[C];267.1204:C(=[C])([C][O])C12C([C]([C][C]3[C]C([C])([C])[C](C31O2)[O])[O])=O;327.1436:[C]([C])([C])[C](C(=O)O[C]C12[C][C]([C])[C](C(C1(C(=[C])[C][O])O2)=O)[O])[O] 382.1991533 CNP0144452 C20H30O7 95.0873:[C7H13-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA TYSMGDPIYYHWHH 236.37588116363528 95.0873_314.0;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0144452 0.838356777480193
0.7442580378106433 InChI=1S/C20H30O7/c1-9-6-7-13(22)19(4)8-12(26-18(24)20(5,25)11(3)21)14-10(2)17(23)27-16(14)15(9)19/h9,11-16,21-22,25H,2,6-8H2,1,3-5H3 1144.0;1044.0;696.0 2 169.0472:C1(=[C])[C]([C]([C])O[C]=O)[C]OC1=O;267.1204:[C]1[C][C]([C])[C]2[C]([C][C]([C]C2([C])[C]1[O])O[C]=O)O[C]=O;327.1436:C1(=[C])[C]2[C]([C]C([C])([C][O])[C][C]2OC1=O)OC(C([C])([C]([C])[O])[O])=O 382.1991533 CNP0426316 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA VUBMWJMJRVICBE 234.00974918330195 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0426316 0.8355282735777739
0.7419484423568575 InChI=1S/C20H30O7/c1-6-7-14(21)26-13-8-9-19(23)10-20(24)15(11(2)17(22)27-20)16(25-5)18(19,4)12(13)3/h12-13,16,23-24H,6-10H2,1-5H3 796.0;796.0;896.0 2 169.0472:C1([C])=C([C]O[C])C([C])([O])OC1=O;267.1204:C1([C])=C2[C](C([C])([C][C])C([C])([C]C2([O])OC1=O)[O])O[C];327.1436:[C]1[C][C]([C]([C])C2([C])[C](C3=[C]C(=O)OC3([C]C12[O])[O])O[C])O[C]=O 382.1991532999999 CNP0252993 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA DJNFZNSGPLZMIG 233.28356575578377 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0252993 0.8473778851645479
0.7335137618472745 InChI=1S/C20H30O7/c1-11(2)18(22)26-15-9-19(4)16(23-5)10-20(24-6,27-19)12(3)7-14-13(15)8-17(21)25-14/h7,11,13-16H,8-10H2,1-6H3 1044.0;796.0;896.0 2 169.0472:[C]([C])C(=O)O[C][C]1[C]C(=O)O[C]1;267.1204:C([C])(=[C][C]1[C][C]C(=O)O1)C2([C][C]([C]([C])O2)O[C])O[C];327.1436:[C]1=[C][C]2[C]([C]C(=O)O2)[C]([C]C3([C])[C]([C]C1(O[C])O3)O[C])O[C]=O 382.1991533 CNP0005286 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA WDVVORIJANIPCL 230.6315319580769 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0005286 0.8421384098898239
0.7309030241068492 InChI=1S/C20H30O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21H,4,7-9H2,1-3,5-6H3 1144.0;796.0;896.0 2 169.0472:C1(=[C])[C]([C]([C])OC1=O)[C]O[C]=O;267.1204:[C]([C])([C][C]1[C]C(=[C])C(=O)O1)C2([C][C]([C]([C])O2)[O])O[C];327.1436:[C]1[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]([C]C1(O[C])O3)[O])O[C]=O 382.1991533 CNP0138646 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA AVXAARZBLHNGJR 229.8106633173868 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0138646 0.8262588104396108
0.7212318341488035 InChI=1S/C20H30O7/c1-17(2)5-4-11-20(8-26-14(22)13(17)20)12-10(21)6-9-7-19(12,16(24)27-11)15(23)18(9,3)25/h9-15,21-23,25H,4-8H2,1-3H3 1504.0;1492.0;1392.0;696.0 2 95.0873:[C]([C][C])C([C])([C])[C];169.0472:[C]1[C][C]([C](C1([C])[O])[O])C(=O)O[C];267.1204:[C]1([C])C2([C]O[C]([C]2C([C])([C])[C])[O])[C]([C][O])[C]C(=O)O1;327.1436:[C]12[C][C]([C]3C([C]1)([C](C2([C])[O])[O])C(=O)O[C]([C])C43[C]O[C]([C]4)[O])[O] 382.1991533 CNP0279861 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA QMCAKDVKAVSTQB 226.7698459913909 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0279861 0.8125592891471057
0.7197289718243566 InChI=1S/C20H30O7/c1-12-6-14(23)16-17(2,10-21)7-13(22)8-18(16,3)20(12)5-4-19(26-27-20)9-15(24)25-11-19/h13-14,16,21-23H,1,4-11H2,2-3H3 1308.0;696.0;1044.0 2 169.0472:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1[C];267.1204:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C][C]3[C])[O];327.1436:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1C3([C])[C][C]([C][C]([C][O])[C]3[C][O])[O] 382.1991533 CNP0262224 C20H30O7 169.0472:[C8H8O4]+H+;267.1204:[C14H18O5]+H+;327.1436:[C16H23O7]+ UHFFFAOYSA QTTVMNCLQMYBFN 226.29731574282897 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0262224 0.8112784448776214
0.715702603672205 InChI=1S/C20H30O7/c1-11-3-4-14(24)16-19(2)13(5-7-20(11,16)10-23)18(26)27-15(17(19)25)12(9-22)6-8-21/h3-4,11-13,15-17,21-23,25H,5-10H2,1-2H3 1244.0;1044.0;796.0 2 169.0472:[C]([C][O])[C]1[C]([C]([C])[C]C(=O)O1)[O];267.1204:[C]1[C][C]2C(=O)O[C][C](C2([C])[C]([C]=O)C1([C][O])[C][C])[O];327.1436:[C]1[C][C]2C(=O)O[C]([C]([C][C][O])[C][O])[C](C2([C])[C]([C]=O)[C]1[C][O])[O] 382.1991533 CNP0190027 C20H30O7 169.0472:[C8H11O4-2H]+;267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA FSZBMAIGZPEMFA 225.03134432762425 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0190027 0.8228415799047285
0.7156594948801056 InChI=1S/C20H30O7/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)27-24)9-14(18)19(15,5)23/h9,11,14-15,23-24H,7-8,10H2,1-6H3 1656.0;1244.0;808.0;1044.0 2 95.0873:[C]([C])C([C])([C])[C][C];169.0472:[C]([C])([C]([C])[O])OC(C1([C])[C]O1)=O;267.1204:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)[C]([C])O[O])[O])[O];327.1436:[C]1([C])C([C])(C(=O)O[C]([C])C([C])([C][C]=C([C]=O)C([C])([C])O[O])[O])O1 382.1991533 CNP0383233 C20H30O7 95.0873:[C7H11]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA CCYVKKQAIHOOCO 225.0177900532809 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0383233 0.8241817513892504
0.7096483322708664 InChI=1S/C20H30O7/c1-9(2)13-11(4)19(26)15(14(13)23)17(8-21)7-12(22)27-20(19)16(24)10(3)5-6-18(17,20)25/h9-10,14-16,21,23-26H,5-8H2,1-4H3 1256.0;1156.0;1144.0;696.0 2 91.0548:[C]([C])([C])C(=[C][C])[C];95.0873:[C]([C])([C])C(=[C][C])[C];267.1204:[C]([C])([C])C1=C([C])C2([C]([C]1[O])[C]3[C]C(=O)O[C]2[C]3[O])[O];327.1436:[C]([C])([C])C1=C([C])C2([C]([C]1[O])C3([C]C(=O)OC2([C][O])[C]3[O])[C][O])[O] 382.1991533 CNP0092432 C20H30O7 91.0548:[C7H9-2H]+;95.0873:[C7H9+H]+H+;267.1204:[C14H17O5+H]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA JZGJAPWYRYCFIE 223.12775919969943 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0092432 0.8201727806975094
0.7084423964238529 InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25) 1492.0;1044.0;796.0;1144.0 2 95.0873:[C]([C])[C]([C])[C][C][C];169.0472:[C]12[C][C]([C]([C]([C]1)C([C]2[O])=O)[O])[O];267.1204:[C]1[C][C][C]([C])C2([C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])[O];327.1436:[C]1[C][C]([C]C(=O)[O])[C]([C])C2([C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])[O] 382.1991532999999 CNP0345852 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H8O4]+H+;267.1204:[C14H20O5-H]+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA DPPVSQWFKIAOLU 222.74858862880316 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0345852 0.795217180403633
0.7070725469019788 InChI=1S/C20H30O7/c1-10-7-15-17(26-15)20(4,25)6-5-11(13(10)9-21)12-8-14(27-18(12)23)16(22)19(2,3)24/h8,11,13-17,21-22,24-25H,1,5-7,9H2,2-4H3 1044.0;796.0;1044.0 2 169.0472:C1(=[C][C]([C][O])OC1=O)[C][C][C][O];267.1204:[C](=[C])[C]([C][O])[C]([C])C1=[C][C]([C](C([C])([C])[O])[O])OC1=O;327.1436:[C]([C][C](C1=[C][C]([C]([C]([C])[O])[O])OC1=O)[C][C][O])C([C])([C]2[C]O2)[O] 382.1991532999999 CNP0411123 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA MQIRKBSTEITVIF 222.31788029009903 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0411123 0.8288280306509956
0.7049872579011226 InChI=1S/C20H30O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-11,22-26H,6-9H2,1-5H3 1492.0;1392.0;696.0 2 169.0472:[C]1[C][C]([C])C([C]([C]1[O])O[C][O])=O;267.1204:[C]([C])([C])C(C12C([C])([C]([C])[C]C([C]([C])[C]1[O])([O])O2)[O])=O;327.1436:[C]([C])([C])C1([C]C2(C3([C])[C]C4(C1([C])C2(C([C]=O)([C]3[O])O4)[O])[O])[O])[O] 382.1991533 CNP0156882 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA MUEAKMKWVCXRCG 221.66222333878076 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0156882 0.7994753064779611
0.7049872579011226 InChI=1S/C20H30O7/c1-16(2)5-4-11(22)18-8-27-20(26,14(23)13(16)18)19-7-9(6-10(21)12(18)19)17(3,25)15(19)24/h9-14,21-23,25-26H,4-8H2,1-3H3 1492.0;1392.0;696.0 2 169.0472:[C]1[C][C](C(C1([C])[O])=O)[C]([O])O[C];267.1204:[C]([C])(C12[C]OC([C]([C]1C([C])([C])[C])[O])([C]([C]2)[C]=O)[O])[O];327.1436:[C]12[C][C]([C]3C4([C]OC([C]([C]4)[O])(C3([C]1)C(C2([C])[O])=O)[O])[C]([C])[O])[O] 382.1991533 CNP0256670 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA RMUYEULWFKIJCI 221.66222333878076 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0256670 0.7988447880263232
0.6897585232227199 InChI=1S/C21H26N4O3/c1-11(2)18(10-26)25-20(27)13(4)23-21(28)17-9-15-14-7-5-6-8-16(14)24-19(15)12(3)22-17/h5-9,11,13,18,24,26H,10H2,1-4H3,(H,23,28)(H,25,27) 2548.0;1530.0;1629.0;1839.0;896.0 2 91.0548:[c]([c][c][c][c][c])[c];169.0472:[c]1[c][c]c2c([c][c][C]=O)[c]nc2[c]1;171.032:c1([C])c2c([c]c(C([N])=O)n1)[c][c]n2;267.1204:[c]1[c][c]c2c([c][c]C([N][C]([C])[C][O])=O)c([c][C])nc2[c]1;327.1436:[c]1[c][c]c2c3[c]c(C([N][C]([C])C(=N[C][C][O])[O])=O)n[c]c3nc2[c]1 382.200490692 CNP0337420 C21H26N4O3 91.0548:[C7H5+H]+H+;169.0472:[C11H6NO]+H+;171.032:[C9H6N3O-H]+;267.1204:[C16H15N2O2]+;327.1436:[C17H16N4O3+2H]+H+ UHFFFAOYSA DKPUFUPKZQKGIQ 216.87400177928612 91.0548_342.5;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0337420 0.7991258005700231
0.6740425689045244 InChI=1S/C21H26N4O3/c1-23-11-15(10-22-23)14-3-4-17-19(9-14)28-20-13-25(16-5-7-27-8-6-16)12-18(20)24(2)21(17)26/h3-4,9-11,16,18,20H,5-8,12-13H2,1-2H3 2550.0;970.0;1687.0;1158.0;1426.0 2 91.0548:[c][c]c([c])-c([c])[c];169.0472:[c]1[c]c([c][c]c1[C]=O)-c2[c]nn[c]2;171.032:[c]1[c]c([c]c(c1[C]=O)[O])-c([c][n])[c];267.1204:[c]1[c]c([c]c([c]1)O[C]2[C][N][C][C]2[N][C])-c3[c]nn([C])[c]3;327.1436:[c]1[c]c([c]c2c1C([N][C]3[C]N([C][C]3O2)[C]4[C][C]O[C][C]4)=O)-[c][c][n] 382.2004906920001 CNP0016342 C21H26N4O3 91.0548:[C7H5+H]+H+;169.0472:[C10H5N2O]+;171.032:[C10H5NO2]+;267.1204:[C15H17N4O-2H]+;327.1436:[C18H19N3O3+H]+H+ UHFFFAOYSA CQISUDPQMFINLO 211.9325885310051 91.0548_342.5;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0016342 0.8038696700771393
0.6714931110480359 InChI=1S/C20H30O7/c1-9-10-3-4-11-18-8-27-20(26,19(11,14(9)23)15(10)24)16(25)13(18)17(2,7-21)6-5-12(18)22/h10-16,21-26H,1,3-8H2,2H3 1492.0;696.0;1392.0 2 169.0472:C1(=[C])[C][C]([C]([C]1[O])[C]([O])O[C])[O];267.1204:[C]1[C][C]2C(=[C])[C](C3([C]1[C]4[C]OC3([C]([C]4)[O])[O])[C]2[O])[O];327.1436:C1(=[C])[C][C](C2([C]C3([C]OC2([C]([C]3[C]([C])[C][O])[O])[O])[C][O])[C]1[O])[O] 382.1991533 CNP0185204 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA JVUNNAVCBNLWTO 211.1309875226972 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0185204 0.777680215725976
0.6641218908324726 InChI=1S/C21H26N4O3/c1-3-11-24-19(26)16(20(27)25(12-4-2)21(24)28)18-17-14(9-10-22-18)13-7-5-6-8-15(13)23-17/h5-8,18,22-23,26H,3-4,9-12H2,1-2H3 2141.0;1363.0;710.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])[C]nc(c([C]c1c([C])c2[c][c][c][c]c2n1)[c][O])=O;327.1436:[C]([C])[C]n(c(c([C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[c][O])=O)c=O 382.200490692 CNP0388832 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C18H19N3O3+H]+H+ UHFFFAOYSA WFHSQTAAXISPMG 208.81332710630045 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0388832 0.7822789224180183
0.6518219279776957 InChI=1S/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3/p+1 1125.0;1508.0;1516.0;796.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];95.0873:[C]=1[C][C][C]([C])[C][C]1;267.1204:[c]1[c]c([c][c][c]1)[C][N+][C][C]2[C]3[C]=[C][C]([C])[C][C]3OC2=O;327.1436:[c]1[c]c([c]c2c1O[C]O2)[C][N+][C][C]3[C]4[C]=[C]C([C])([C])[C][C]4OC3=O 382.20128479609 CNP0059731 C23H28NO4+ 91.0548:[C7H5+H]+H+;95.0873:[C7H8+2H]+H+;267.1204:[C17H18NO2-H]+;327.1436:[C19H22NO4-H]+ UHFFFAOYSA PZQGPNVZQAVIQA 204.9459705224504 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0059731 0.79618774765929
0.6467782288167402 InChI=1S/C23H28NO4/c1-20-11-17-15(7-9-24-17)21-8-3-4-13-5-6-14(20)10-16(23(13,20)21)18(19(25)26)22(21,27)12-28-2/h7,9,13-14,27H,3-6,8,10-12H2,1-2H3,(H,25,26)/q-1 1492.0;1492.0;1392.0;1044.0 2 95.0873:[C]([C])[C][C][C][C][C];169.0472:[C][C][C]=C(C(=O)[O])[C]([C]O[C])[O];267.1204:[C]1[C][C]C23C([C][C]1C3([C])[C]c4c([c][c][n-]4)[C]2)=[C]C(=O)[O];327.1436:[c]1[c]c2c([C]C3([C])[C]([C])[C]C4=C(C(=O)[O])C([C]O[C])(C2([C])[C]43)[O])[n-]1 382.2023819559099 CNP0008774 C23H28NO4- 95.0873:[C7H12-H]+;169.0472:[C8H10O4-H]+;267.1204:[C17H16NO2]+H+;327.1436:[C19H21NO4]+ UHFFFAOYSA LAZXNEXQFGSNGO 203.36012970428044 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0008774 0.7919872971875587
0.6367536354444806 InChI=1S/C20H30O7/c1-9(2)17(23)26-16(15-10(3)18(24)27-19(15)25-7)20(6)11(4)13(21)8-14(22)12(20)5/h9,12-14,16,19,21-22H,4,8H2,1-3,5-7H3 1044.0;896.0 2 267.1204:[C]([C])C(=O)O[C](C1=C([C])C(=O)O[C]1O[C])[C]([C])[C][C];327.1436:C1(=[C])[C]([C][C]([C]([C])C1([C])[C](C2=[C]C(=O)O[C]2O[C])O[C]=O)[O])[O] 382.1991532999999 CNP0284492 C20H30O7 267.1204:[C14H19O5]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA ZFQORKDKERAZKV 200.2081952117652 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0284492 0.7793077662375354
0.6262705135638643 InChI=1S/C20H30O7/c1-11(2)16(22)10-18(24)15(5)9-8-14(16,4)20(18,25)19(27-26)13(21)12(3)6-7-17(15,19)23/h6,11,22-26H,7-10H2,1-5H3 1392.0;796.0 2 267.1204:[C]1[C][C]([C])[C](C(C(C([C])=[C])=O)(C([C])([C]1[C])[O])O[O])[O];327.1436:[C]1[C]C2([C])C([C]C3(C1([C])[C](C([C]=O)(C23[O])O[O])[O])[O])([C]([C])[C])[O] 382.1991533 CNP0097299 C20H30O7 267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA WRSNQJFWCSMEBR 196.91209010128856 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0097299 0.751143131250693
0.6097958045723172 InChI=1S/C19H30N2O4S/c1-14-7-9-21(10-8-14)12-18-19(22)17(13-25-18)20-11-15-3-5-16(6-4-15)26(2,23)24/h3-6,14,17-20,22H,7-13H2,1-2H3 577.0;827.0;677.0;653.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];169.0472:[c]1[c]c([c][c]c1S([C])=O)[C][N];171.032:[c]1[c]c([c][c]c1[S](=O)=O)[C][N];327.1436:[c]1[c]c([c][c]c1S([C])(=O)=O)[C][N][C]2[C]O[C]([C][N][C][C])[C]2[O] 382.19262844 CNP0234297 C19H30N2O4S 91.0548:[C7H6]+H+;169.0472:[C8H10NOS]+H+;171.032:[C7H7NO2S+H]+H+;327.1436:[C15H22N2O4S]+H+ UHFFFAOYSA SEVJYNXVIYVOEJ 191.7321090690102 91.0548_342.5;169.0472_378.2;171.032_342.5;327.1436_927.6 4 9 1077 1077_CNP0234297 0.7446748269779038
0.6071343431378919 InChI=1S/C20H30O7/c1-9-15(26-4)14(23)16-18(2)10(5-6-11(21)17(18)24)7-12-19(16,3)20(9,25)8-13(22)27-12/h9-12,14-16,21,23,25H,5-8H2,1-4H3 1492.0;1144.0;1392.0 2 169.0472:[C]([C][C][C][C]O[C]=O)[C]([C]=O)[O];267.1204:[C]1[C][C]2[C][C]3C([C])([C][C]2C([C]1[O])=O)[C]([C]C(=O)O3)[O];327.1436:[C]1([C])[C]([C]([C]([C]([C])C([C][O])=O)C2([C])[C]OC([C]C12[O])=O)[O])O[C] 382.1991533 CNP0212199 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H17O5+H]+H+;327.1436:[C16H23O7]+ UHFFFAOYSA FQRVCNACRZPBIN 190.89529187512005 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0212199 0.7397255511059233
0.6049887858353924 InChI=1S/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25) 1226.0;1168.0;448.0 2 95.0873:[c][c][c]C([C])([C])[C];169.0472:[c]1[c][c][c]c([c]1)[C]=N[C]2[C]O[C][C]2;327.1436:[c]1[c][c][c]c([c]1)C(=N[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c][c]n4)[O] 382.200490692 CNP0051843 C21H26N4O3 95.0873:[C7H11]+;169.0472:[C11H8NO-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA MLELWSFTSJVPII 190.2206853533104 95.0873_314.0;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0051843 0.7467345994623127
0.6049068474501376 InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,26H,2-4,7,10-12H2,1H3,(H,24,28) 2141.0;1001.0;448.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[C](c1c(nc(n([C])c1=O)[O])[O])[N];327.1436:[c]1[c][c]c2c3[C][C][N][C](c4c(nc(n([C][C])c4=O)[O])[O])c3nc2[c]1 382.200490692 CNP0371403 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA NRWQURDMNLBUFZ 190.19492227114284 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0371403 0.7450375566365564
0.6049068474501376 InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28) 2141.0;1001.0;448.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[C](c1c(nc(n([C])c1[O])=O)[O])[N];327.1436:[c]1[c][c]c2c3[C][C][N][C](c4c(nc(n([C][C])c4[O])=O)[O])c3nc2[c]1 382.200490692 CNP0371833 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA XDMUQFJGTSLWGY 190.19492227114284 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0371833 0.7458325570589318
0.5993495992103475 InChI=1S/C21H26N4O3/c1-12-14(13(2)24(4)23-12)9-10-25-20(27)18(19(22)26)16-11-21(25,3)28-17-8-6-5-7-15(16)17/h5-8,16,18H,9-11H2,1-4H3,(H2,22,26) 1768.0;1531.0;1584.0;1021.0 2 91.0548:[c]([c])c([C])[c][c][c];95.0873:[C][C]c([c][C])[c][C];267.1204:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][c])C([C]3[C]=[N])=O)Oc2[c]1;327.1436:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][c]c([C])[n])C([C]3C(=[N])[O])=O)Oc2[c]1 382.200490692 CNP0411473 C21H26N4O3 91.0548:[C7H5+H]+H+;95.0873:[C7H10]+H+;267.1204:[C16H15N2O2]+;327.1436:[C18H20N3O3]+H+ UHFFFAOYSA PUZSIBJKYQPBNP 188.44761125711855 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0411473 0.7635785025476596
0.5939831005824869 InChI=1S/C17H28B2O8/c1-2-3-4-5-6-7-8-9-10-11-13-16(21)15(26-18(22)23)12-14(20)17(13)27-19(24)25/h12,22-25H,2-11H2,1H3 1408.0;1596.0;448.0 2 95.0873:[C]([C])[C][C][C][C][C];171.032:C([C]=[C]O[B][O])([C]OB([O])[O])=O;327.1436:[C]([C])[C][C][C][C][C]C=1C(C(=[C]C(C1OB([O])[O])=O)OB([O])[O])=O 382.197028656 CNP0289534 C17H28B2O8 95.0873:[C7H12-H]+;171.032:[C4H3B2O6+H]+H+;327.1436:[C13H19B2O8+H]+H+ UHFFFAOYSA JWQCLYPCCIERDR 186.76027577117296 95.0873_314.0;171.032_342.5;327.1436_927.6 3 9 1077 1077_CNP0289534 0.7322507024313475
0.5873441173480558 InChI=1S/C16H26N6O5/c17-16(18)19-7-1-3-10(15(26)27)21-13(24)11-4-2-8-22(11)14(25)9-5-6-12(23)20-9/h9-11H,1-8H2,(H,20,23)(H,21,24)(H,26,27)(H4,17,18,19) 908.0;1349.0 2 267.1204:[C]1[C][C]N([C]1C(=N[C]C(=O)[O])[O])C([C]2[C][C][C]=N2)=O;327.1436:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])N=C([C][N]C([C]N=C([C])[O])=O)[O] 382.1964679320001 CNP0347777 C16H26N6O5 267.1204:[C12H14N3O4+2H]+H+;327.1436:[C12H18N6O5]+H+ UHFFFAOYSA JMRQLMOQNRXVDP 184.6728454411069 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0347777 0.7202095726912551
0.5852222042774925 InChI=1S/C20H30O7/c1-18-7-11(23)15(24)19(2,8-21)12(18)5-6-20(9-22)13(18)4-3-10-14(20)17(26)27-16(10)25/h11-13,15-16,21-25H,3-9H2,1-2H3 1044.0;1392.0;1492.0 2 169.0472:C1([C])=C(C(=O)O[C]1[O])[C]([C])[C][O];267.1204:C1([C])=C(C(=O)O[C]1[O])C([C])([C][O])[C]([C])[C]([C])[C][C][O];327.1436:[C]([C][C]C([C])([C][O])[C]([C]([C])[O])[O])[C]([C][O])C1=C([C])[C]([O])OC1=O 382.1991532999999 CNP0230122 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA DVWFRUZMHCJACR 184.0056731430529 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0230122 0.7460997417330829
0.5846301535615445 InChI=1S/C20H30O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8-13,15-17,21,23-25H,4-7H2,1-3H3 1144.0;1144.0 2 267.1204:[C]1[C][C]2C34[C]OC([C]([C][C]3[C]C(=O)O2)[O])([C]4[C]1[C])[O];327.1436:[C]1[C][C]2C34[C]OC([C]([C][C]3[C]C(=O)O2)[O])([C]4C1([C])[C]([C][O])[O])[O] 382.1991533 CNP0235502 C20H30O7 267.1204:[C14H17O5+H]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA JDJXPFSXCMQREH 183.81952044801403 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0235502 0.7238442697812048
0.5762998486305392 InChI=1S/C21H26N4O3/c1-21-19-16(15-4-2-3-5-17(15)22-19)6-7-25(21)18(26)14-24(20(21)27)9-8-23-10-12-28-13-11-23/h2-5,22H,6-14H2,1H3 2141.0;1670.0;1320.0;1672.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[c]([c])c1[c]c([C]([C])[C]=O)nc1[c][c];267.1204:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N][C][C][N])=O;327.1436:[C]1[C]c2c([c])[c]nc2[C]3C(N([C][C]N4[C][C]O[C][C]4)[C]C(N13)=O)=O 382.200490692 CNP0370394 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C11H8NO-H]+;267.1204:[C15H16N4O-H]+;327.1436:[C17H20N4O3-H]+ UHFFFAOYSA OFKLLQNANHTPDU 181.20030443892747 91.0548_342.5;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0370394 0.7252055404764942
0.5681984203050856 InChI=1S/C23H28NO4/c1-5-15-6-8-16(9-7-15)19(25)13-18-21-17(10-11-24(18,2)3)12-20-22(23(21)26-4)28-14-27-20/h6-9,12,18H,5,10-11,13-14H2,1-4H3/q+1 696.0;1324.0;2144.0;1101.0 2 91.0548:[c]1[c]c([C])[c][c][c]1;95.0873:[C]([C])c([c][c])[c][c];267.1204:[C]1[C]c2[c][c][c]c(c2[C]([C]C(c([c])[c])=O)[N+]1([C])[C])O[C];327.1436:[c]1[c][c][c][c]c1C([C][C](c2[c][c]c3c(c2O[C])O[C]O3)[N+]([C])[C])=O 382.20128479609 CNP0213031 C23H28NO4+ 91.0548:[C7H6]+H+;95.0873:[C7H9+H]+H+;267.1204:[C17H19NO2-2H]+;327.1436:[C19H19NO4+H]+H+ UHFFFAOYSA QZLXMUPEAKOXGI 178.65305185426917 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0213031 0.765618452015493
0.524419953106175 InChI=1S/C21H26N4O3/c1-24-20(28)25(19(27)21(24)10-5-2-6-11-21)14-18(26)22-12-9-15-13-23-17-8-4-3-7-16(15)17/h3-4,7-8,13,23H,2,5-6,9-12,14H2,1H3,(H,22,26) 1773.0;1353.0;1001.0;696.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;95.0873:[C]1[C][C][C][C]([C]1)[C];169.0472:C([C]N1C([C]N([C])C1=O)=O)(=[N])[O];327.1436:[c]1[c][c]c2c([C][C]N=C([C]N3C([C]([C])N([C])C3=O)=O)[O])[c]nc2[c]1 382.200490692 CNP0398263 C21H26N4O3 91.0548:[C7H4+2H]+H+;95.0873:[C7H10]+H+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H18N4O3]+H+ UHFFFAOYSA TULIRIAQOZSACD 164.88821814285555 91.0548_342.5;95.0873_314.0;169.0472_378.2;327.1436_927.6 4 9 1077 1077_CNP0398263 0.6948199419376694
0.52393382874881 InChI=1S/C21H26N4O3/c26-19(23-15-5-1-2-6-15)10-9-18-20(27)25(21(28)24-18)12-11-14-13-22-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,18,22H,1-2,5-6,9-12H2,(H,23,26)(H,24,28) 1773.0;610.0;696.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;169.0472:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];327.1436:[c]1[c][c]c2c([C][C]N3C([C]([C][C]C(=N[C])[O])N=C3[O])=O)[c]nc2[c]1 382.200490692 CNP0112445 C21H26N4O3 91.0548:[C7H4+2H]+H+;169.0472:[C6H7N3O3]+;327.1436:[C17H18N4O3]+H+ UHFFFAOYSA ZSWRAUYXPNQTLD 164.7353708329716 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0112445 0.6924672653985621
0.5186862231900969 InChI=1S/C23H28NO4/c1-14-6-7-17(15(2)10-14)19(25)12-18-21-16(8-9-24(18,3)4)11-20-22(23(21)26-5)28-13-27-20/h6-7,10-11,18H,8-9,12-13H2,1-5H3/q+1 696.0;1324.0;2144.0;1529.0 2 91.0548:[c]1[c][c][c]c([C])[c]1;95.0873:[c][c]c([C])[c][c][C];267.1204:[c]([c])[c]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;327.1436:[C]1[C]c2[c]c3c(c(c2[C]([C]C(c([c])c([C])[c])=O)[N+]1[C])O[C])O[C]O3 382.20128479609 CNP0369182 C23H28NO4+ 91.0548:[C7H6]+H+;95.0873:[C7H9+H]+H+;267.1204:[C17H19NO2-2H]+;327.1436:[C19H21NO4]+ UHFFFAOYSA SCKGIUIRENIDOM 163.08541772770224 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0369182 0.7350969949870664
0.4985440364958367 InChI=1S/C21H26N4O3/c1-25-12-15(16-4-2-3-5-17(16)25)10-23-13-21(8-18(26)19(27)9-21)14-28-20-11-22-6-7-24-20/h2-7,11-12,18-19,23,26-27H,8-10,13-14H2,1H3 1773.0;2020.0;1529.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;267.1204:[c]([c])c1[c]c([C][N][C][C][C]Oc2[c]n[c][c]n2)[c]n1[C];327.1436:[c]1[c][c]c2c([C][N][C]C3([C][C]([C]([C]3)[O])[O])[C]O[c]n[c])[c]nc2[c]1 382.200490692 CNP0011473 C21H26N4O3 91.0548:[C7H4+2H]+H+;267.1204:[C15H16N4O-H]+;327.1436:[C18H21N3O3]+ UHFFFAOYSA SDKBPGPFVBXZCV 156.75230768136333 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0011473 0.6734979132111867
0.4895690349398834 InChI=1S/C27H26O2/c1-14(2)19-9-7-15(3)23-21(12-19)17(5)11-22(23)26-18(6)25-20(13-28)10-8-16(4)24(25)27(26)29/h7-14H,1-6H3 1144.0;1224.0;696.0;896.0 2 91.0548:[c]1[c]c([C])[c][c][c]1;95.0873:[c]([c])c([c])[C]([C])[C];171.032:[c]1[c][c]c2c(C([C])=[C]C2=O)c1[C]=O;327.1436:[c]1[c][c]c2-c([c][c]1)c([C])[c]c2C3=C([C])c4c([c][c]c([C])c4C3=O)[C]=O 382.193280072 CNP0233877 C27H26O2 91.0548:[C7H5+H]+H+;95.0873:[C7H10]+H+;171.032:[C11H6O2]+H+;327.1436:[C23H16O2+2H]+H+ UHFFFAOYSA AXGLILFVSXFQKJ 153.9303860408439 91.0548_342.5;95.0873_314.0;171.032_342.5;327.1436_927.6 4 9 1077 1077_CNP0233877 0.6863063522811661
0.3555792042978085 InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3 1920.0;696.0 2 169.0472:[C]1([C][O])[c]c([c]O[C])O[C]1[C][O];267.1204:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([C][O])Oc2c([c]1)O[C] 382.1991533 CNP0268099 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+ UHFFFAOYSA XYLIIEXXYHZFME 111.80127883778204 169.0472_378.2;267.1204_999.0 2 9 1077 1077_CNP0268099 0.6777327479533779
0.332660045600515 InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3 1520.0;1392.0;1492.0 2 91.0548:[C]1[C][C][C][C][C]1[C];95.0873:[C][C]=C([C])[C]([C])[C];327.1436:[c]1[c][c]sc1[C]=[C]C([C]([C])[C][C][C]C2([C])[C][C][C]([C]C2=[C])[O])=O 382.1966512 CNP0359139 C24H30O2S 91.0548:[C7H9-2H]+;95.0873:[C7H10]+H+;327.1436:[C20H24O2S-H]+ UHFFFAOYSA IWWSCPLMANPYFX 104.59503274331864 91.0548_342.5;95.0873_314.0;327.1436_927.6 3 9 1077 1077_CNP0359139 0.5681141902524334
0.1143670719000954 InChI=1S/C27H26O2/c28-26(20-17-23-12-6-2-7-13-23)25(19-16-22-10-4-1-5-11-22)27(29)21-18-24-14-8-3-9-15-24/h1-15,17,20,25H,16,18-19,21H2 348.0;1772.0;796.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];95.0873:[c]([c])c([c][c])[C][C];171.032:[c]1[c][c][c]c([c]1)[C]=[C]C([C][C]=O)=O 382.193280072 CNP0214097 C27H26O2 91.0548:[C7H7]+;95.0873:[C7H8+2H]+H+;171.032:[C11H8O2-H]+ UHFFFAOYSA AWGSTXSDMXZTDP 35.9593157890478 91.0548_342.5;95.0873_314.0;171.032_342.5 3 9 1077 1077_CNP0214097 0.47358026371853534
0.0219071422427935 InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24) 796.0 2 95.0873:[C]([C][C][C][C])=[C][C] 382.1991532999999 CNP0304048 C20H30O7 95.0873:[C7H12-H]+ UHFFFAOYSA QVZXILIWUPKGPA 6.888047694640184 95.0873_314.0 1 9 1077 1077_CNP0304048 0.3636452908264188
1.0 InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3 1604.0;1101.0;1068.0;1406.0;360.0 2 195.1007:[C]1([C])[C]C(=[C])OC1=C(C(=[C][C])O[C])[O];301.1424:[C]=1[C][C]([C])[N][C]([C])[C]2[C]([C])C(=C3C(=C([C])C(=O)O3)O[C])OC12;410.2905:[C]([C][C][C][C]1[C]2[C][C][C]3[C][C]=C4[C]([C]([C])C(=[C]C(=[C][C])O[C])O4)[C]([C][C]2)N31)[C]([C])[C];446.3092:[C]([C][C][C]([C][C]([C][C])[C][C][C][C]1[C]([C])C(=C2C(=C([C])C(=O)O2)O[C])OC1=[C][C])[O])[C]([C])[C];454.282:[C]([C][C][C][C]1[C]2[C][C][C]3[C][C]=C4[C]([C]([C])C(=C5C(=C([C])C(=O)O5)O[C])O4)[C]([C][C]2)N31)[C]([C])[C] 471.298473412 CNP0055771 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C17H20NO4-H]+;410.2905:[C27H39NO2]+H+;446.3092:[C27H40O5+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA SWKIBYOFRNTIGC 275.38188027120384 195.1007_224.8;301.1424_999.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0055771 1.0
0.9738204373202451 InChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3 1604.0;1406.0;1068.0;1406.0;360.0 2 195.1007:[C]1([C])[C]C(=[C])OC1=C(C(=[C][C])O[C])[O];301.1424:[C]([C][C][C][C])=C1[C]([C]([C])C(=C2C(=C([C])C(=O)O2)O[C])O1)[C][C];410.2905:[C]([C][C][C]1[C][C][C]2[C][C]=C3[C]([C]([C])C(=[C]C(=[C][C])O[C])O3)[C]4[C][C][C][C]1N24)[C]([C])[C];446.3092:[C]([C][C]C([C][C])([C][C][C][C][C][C]1[C]([C])C(=C2C(=C([C])C(=O)O2)O[C])OC1=[C][C])[O])[C]([C])[C];454.282:[C]([C][C][C]1[C][C][C]2[C][C]=C3[C]([C]([C])C(=C4C(=C([C])C(=O)O4)O[C])O3)[C]5[C][C][C][C]1N25)[C]([C])[C] 471.298473412 CNP0006414 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H22O4-H]+;410.2905:[C27H39NO2]+H+;446.3092:[C27H40O5+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA KOKAENBNOOJAOU 268.1725030757751 195.1007_224.8;301.1424_999.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0006414 0.9829500752863533
0.931446250763063 InChI=1S/C28H41NO5/c1-6-21(14-22-11-12-29-18-22)7-9-26(34-20(4)30)17-25(31)15-24(13-19(2)3)23-8-10-27(32)28(16-23)33-5/h8,10-12,16,18-19,21,24,26,29,32H,6-7,9,13-15,17H2,1-5H3 896.0;908.0;1786.0;2650.0;360.0 2 195.1007:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[C][C]=O;301.1424:[c]1[c]c([c][c]c1[O])[C]([C][C]([C])[C])[C]C([C][C]([C])OC([C])=O)=O;436.2664:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O)[C]c([c][c])[c];446.3092:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])[c][c]c(c([c])[O])O[C])=O)OC([C])=O)[C]c([c][c])[c];454.282:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O)[C]c2[c][c]n[c]2 471.2984734120001 CNP0312659 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H23O4-2H]+;436.2664:[C28H38O4-2H]+;446.3092:[C27H39O5+2H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA GEFMRWSYXKTVOV 256.5034199066955 195.1007_224.8;301.1424_999.0;436.2664_166.5;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0312659 0.9722497014547522
0.931446250763063 InChI=1S/C28H41NO5/c1-6-7-8-23(14-21-11-12-29-18-21)27(34-20(4)30)17-25(31)15-24(13-19(2)3)22-9-10-26(32)28(16-22)33-5/h9-12,16,18-19,23-24,27,29,32H,6-8,13-15,17H2,1-5H3 896.0;908.0;1786.0;2650.0;360.0 2 195.1007:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[C][C]=O;301.1424:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C]C([C][C]OC([C])=O)=O;436.2664:[C]([C])[C][C][C]([C]c([c][c])[c])[C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O;446.3092:[C]([C])[C][C][C]([C]c([c][c])[c])[C]([C]C([C][C]([C][C]([C])[C])[c][c]c(c([c])[O])O[C])=O)OC([C])=O;454.282:[C]([C])[C][C][C]([C]c1[c][c]n[c]1)[C]([C]C([C][C]([C][C]([C])[C])c2[c][c][c]c([c]2)O[C])=O)OC([C])=O 471.2984734120001 CNP0420935 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H23O4-2H]+;436.2664:[C28H38O4-2H]+;446.3092:[C27H39O5+2H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA IFBFFWUYOXGCDX 256.5034199066955 195.1007_224.8;301.1424_999.0;436.2664_166.5;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0420935 0.9542385157933693
0.90171428150111 InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32) 1268.0;1616.0;1172.0;1180.0;360.0 2 195.1007:[C]([C])C(=N[C]c1[c][c]c(c([c]1)[O])[O])[O];301.1424:[C]([C][C][C][C]C([C])=O)[C][C]C(=N[C]c1[c][c]c(c([c]1)[O])[O])[O];337.1657:[C]([C][C][C][C]1[C]([C])[C][C]C1=O)[C][C][C]=N[C]c2[c][c]c3c([c]2)O[C]O3;410.2905:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=N[C]c2[c][c][c][c][c]2)[O])=O;454.282:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=N[C]c2[c][c]c3c([c]2)O[C]O3)[O])=O 471.298473412 CNP0179960 C28H41NO5 195.1007:[C10H10NO3+2H]+H+;301.1424:[C17H21NO4-2H]+;337.1657:[C21H25NO3-2H]+;410.2905:[C27H38NO2+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA XHAKOHYMDHWIIT 248.31577430717329 195.1007_224.8;301.1424_999.0;337.1657_179.0;410.2905_258.1;454.282_233.1 5 9 1084 1084_CNP0179960 0.9032875453685996
0.8436578051091261 InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31) 896.0;853.0;908.0;720.0;360.0 2 98.0227:[C]([C])([C]N=[C][O])[O];195.1007:[C]1[C][C]([C][C][C]1C(=N[C]C(=O)[O])[O])[C];410.2905:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C][C][C])[O])[O])N=C([O])OC([C])([C])[C];436.2664:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)[C]=N[C]([C][C])C(=O)[O])[O])N=C([O])OC([C])([C])[C];454.282:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C]([C][C])C(=O)[O])[O])[O])N=C([O])OC([C])([C])[C] 471.294450652 CNP0374918 C23H41N3O7 98.0227:[C4H6NO2-2H]+;195.1007:[C10H15NO3-2H]+;410.2905:[C22H37N3O4+2H]+H+;436.2664:[C23H37N3O5]+H+;454.282:[C23H39N3O6]+H+ UHFFFAOYSA LIGPOFQPSUGLLW 232.328072676428 98.0227_187.3;195.1007_224.8;410.2905_258.1;436.2664_166.5;454.282_233.1 5 9 1084 1084_CNP0374918 0.841493063772927
0.8006532210790652 InChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35) 2648.0;348.0;360.0 2 410.2905:[c]([c])c([c][c])[C][C]1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N]c([c][c])[c])[O];446.3092:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c][c][c][c][c]5)[O];454.282:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][N]c5[c][c][c]c([c]5)C#N 471.29981080400006 CNP0212819 C29H37N5O 410.2905:[C25H35N4O+2H]+H+;446.3092:[C28H37N4O]+H+;454.282:[C29H35N5]+H+ UHFFFAOYSA NYKVJOJAYHLLPW 220.48538946594883 410.2905_258.1;446.3092_174.8;454.282_233.1 3 9 1084 1084_CNP0212819 0.8027719181281202
0.7147756541236948 InChI=1S/C30H37N3O2/c1-30(2,3)26-10-8-22(9-11-26)28-18-27(32-35-28)16-25-19-31-14-12-23(25)17-29(34)33-15-13-21-6-4-5-7-24(21)20-33/h4-11,18,23,25,31H,12-17,19-20H2,1-3H3 1660.0;448.0;2384.0;2034.0;843.0 2 195.1007:[C]1[C][C]([C][C]=O)[C]([C]c([c])no)[C][N]1;337.1657:[c]1[c][c]c2[C][C]N([C]c2[c]1)C([C][C]3[C][C][N][C][C]3[C]c4[c][c]on4)=O;410.2905:[c]1[c]c([c][c]c1C([C])([C])[C])-c2[c]c([C][C]3[C][N][C][C][C]3[C]C(N([C][C][c])[C])=O)no2;446.3092:[c]([c])c1[C]N([C][C]c1[c])C([C][C]([C][C])[C]([C]c2[c]c(-c3[c][c]c([c][c]3)C([C])([C])[C])on2)[C])=O;454.282:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][C][C]3[C][C][N][C][C]3[C]c4[c]c(-c5[c][c]c([c][c]5)C([C])([C])[C])on4 471.288577424 CNP0012771 C30H37N3O2 195.1007:[C10H14N2O2]+H+;337.1657:[C20H24N3O2-H]+;410.2905:[C25H33N3O2+2H]+H+;446.3092:[C29H35N2O2+2H]+H+;454.282:[C30H37N3O-H]+ UHFFFAOYSA JOWPDXAKRRWNHI 196.83626360466275 195.1007_224.8;337.1657_179.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0012771 0.7604392215001753
0.6618311653709555 InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3 917.0;1068.0;360.0 2 195.1007:[C]1[C]C([C][C]2C1(c([c]n[C])[c]O2)[O])=O;301.1424:[C]([C][C][C])[C](c1c2c([c]n([C])c1=O)[C]3[C][C]C([C][C]3O2)=O)[O];454.282:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1[C]([C])[C][C][C](c2c3c([c]n([C])c2=O)[C]4[C][C]C([C][C]4O3)=O)O1 471.298473412 CNP0333747 C28H41NO5 195.1007:[C10H12NO3]+H+;301.1424:[C17H19NO4]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA HIEAPHJQEBHMLL 182.25631074193575 195.1007_224.8;301.1424_999.0;454.282_233.1 3 9 1084 1084_CNP0333747 0.7260703667388606
0.5512626980117274 InChI=1S/C24H45NO6Si/c1-13-18(30-32(11,12)22(5,6)7)24(10)19(29-23(8,9)31-24)16(4)20(26)25-17(15(2)3)14-28-21(25)27/h15-19H,13-14H2,1-12H3 1013.0;1651.0;1001.0;820.0 2 98.0227:[C]([C])C([N][C]=O)=O;195.1007:[C]([C])([C])[C]1[C]OC(N1[C][C]([C])[C][O])=O;301.1424:[C]([C])[C](C1([C])[C]([C]([C])C([N]C(=O)O[C])=O)OC([C])([C])O1)[O];454.282:[C]([C])[C](C1([C])[C]([C]([C])C(N([C]([C])[C]([C])[C])[C]=O)=O)OC([C])([C])O1)O[Si]([C])([C])C([C])([C])[C] 471.30161469 CNP0288143 C24H45NO6Si 98.0227:[C4H4NO2]+;195.1007:[C10H15NO3-2H]+;301.1424:[C14H22NO6]+H+;454.282:[C24H45NO5Si-H]+ UHFFFAOYSA RGRCZGBEYSJVDE 151.80775830184632 98.0227_187.3;195.1007_224.8;301.1424_999.0;454.282_233.1 4 9 1084 1084_CNP0288143 0.6511905829025398
0.4370873845546287 InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30) 1585.0;612.0;360.0 2 98.0227:[c]([c][O])c([n])O[C];195.1007:[C]([C])c1c([C])c(c(c(n1)O[C])O[C])[O];454.282:[C]([C])=C([C])[C]1C([C])([C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c2c([C])[c]c(c(n2)O[C])O[C])[O])O1 471.298473412 CNP0185319 C28H41NO5 98.0227:[C4H3NO2]+H+;195.1007:[C10H13NO3]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA LRGJSNFJKBTWRV 120.3659458014764 98.0227_187.3;195.1007_224.8;454.282_233.1 3 9 1084 1084_CNP0185319 0.6009507912830374
0.4206390650746613 InChI=1S/C28H41NO5/c1-27-14-13-24-28(2,19-33-26(34-24)18-32-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)17-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3 1406.0;1256.0;360.0 2 98.0227:[C]([C]C([N])=O)[C][O];195.1007:[C]1[C][C]2C([C])([C]O[C]([C][O])O2)[C][C]1[C];454.282:[c]1[c][c][c]c([c]1)O[C][C]2O[C]C3([C])[C]4[C][C][C][C]([C]C(N5[C][C][C][C][C]5)=O)C4([C])[C][C][C]3O2 471.298473412 CNP0011943 C28H41NO5 98.0227:[C4H5NO2-H]+;195.1007:[C11H17O3-2H]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA RRKFWSZOPMXRGB 115.8363766557815 98.0227_187.3;195.1007_224.8;454.282_233.1 3 9 1084 1084_CNP0011943 0.5880919203976315
0.3783468298322868 InChI=1S/C29H37N5O/c1-21(2)26-18-24(19-28-31-32-29(35-28)23-9-5-4-6-10-23)22(3)17-25(26)20-33-13-15-34(16-14-33)27-11-7-8-12-30-27/h4-12,17,21,24-26H,13-16,18-20H2,1-3H3 2282.0;1325.0;1586.0 2 195.1007:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]C([C])=[C];446.3092:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C]N4[C][C]N([C][C]4)[c][c][c][c])o2;454.282:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N3[C][C]N([C][C]3)c4[c][c][c][c]n4 471.29981080400006 CNP0192893 C29H37N5O 195.1007:[C13H12N2-H]+;446.3092:[C28H36N4O+H]+H+;454.282:[C29H37N5-H]+ UHFFFAOYSA ODPZUXQLIQVUEZ 104.18986139386432 195.1007_224.8;446.3092_174.8;454.282_233.1 3 9 1084 1084_CNP0192893 0.5322912923827838
1.0 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3 1044.0;348.0;1244.0;1256.0;1044.0;1244.0;1044.0;1056.0;796.0;1056.0;1244.0;1044.0;1144.0;1056.0;1044.0;1056.0;796.0;708.0;796.0;348.0;796.0;796.0;1256.0;796.0;1056.0;808.0;360.0 2 81.0699:[C]([C])[C][C][C]=[C];85.1003:[C]([C])[C][C][C][C];93.07:[C]([C])[C][C][C][C]=[C];95.0192:[C]([C])[C]=[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C]=[C];107.0853:[C]([C])[C][C][C][C][C]=[C];109.1007:[C]([C])[C][C][C][C][C]=[C];111.0444:[C]([C])[C][C]=[C]C(=O)[O];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C](=[C])[C]([C]([C])O[C])[O];121.0995:[C]([C])[C][C][C][C][C][C]=[C];123.1159:[C]([C])[C][C][C][C][C][C]=[C];127.1156:[C]([C])[C][C][C][C]=[C][C][O];129.0556:[C](=[C])[C](C([C])(O[C])[O])[O];153.1297:[C]([C])[C][C][C][C][C][C]=[C][C][O];165.1263:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O;197.0803:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];223.1301:[C]([C])[C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O];225.1084:[C]([C])[C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];227.1259:[C]([C])[C][C][C][C]=C1[C](C([C])(O[C])OC1=O)[O];239.1245:[C]([C])[C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];253.137:[C]([C])[C][C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];263.2058:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]C(=O)[O];296.2937:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C](C([C])(O[C])[O])[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C])O[C])[O];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O] 396.323959888 CNP0193009 C24H44O4 81.0699:[C6H9]+;85.1003:[C6H13]+;93.07:[C7H11-2H]+;95.0192:[C5H5O2-2H]+;95.0852:[C7H11]+;107.0853:[C8H13-2H]+;109.1007:[C8H13]+;111.0444:[C6H7O2]+;111.1165:[C8H16-H]+;113.0595:[C6H9O2]+;121.0995:[C9H15-2H]+;123.1159:[C9H15]+;127.1156:[C8H13O+H]+H+;129.0556:[C6H9O3]+;153.1297:[C10H17O]+;165.1263:[C11H17O]+;197.0803:[C10H14O4-H]+;223.1301:[C13H19O3]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;263.2058:[C17H29O2-2H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H40O3]+ UHFFFAOYSA IYVZSZAMCRNRDJ 365.2899641217092 81.0699_86.8;85.1003_86.8;93.07_145.8;95.0192_196.5;95.0852_180.1;107.0853_65.5;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;121.0995_81.9;123.1159_163.8;127.1156_73.7;129.0556_68.8;153.1297_111.4;165.1263_78.6;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;263.2058_68.8;296.2937_294.8;353.3197_81.9;354.3377_103.2;364.2868_96.6 27 63 1609 1609_CNP0193009 0.797141812748006
0.8357894855290047 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h21H,4-20H2,1-3H3 1054.0;796.0;1256.0;348.0;348.0;796.0;796.0;1256.0;1268.0;1256.0;594.0;1256.0;808.0;796.0;708.0;1256.0;842.0;494.0;808.0;808.0;1042.0;954.0;796.0 2 81.0699:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];95.0192:[C]1[C]C(=O)O[C]1[C];95.0852:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0444:[C]1[C]C(=O)OC1([C])[C];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]1[C]C(=O)OC1([C])[C];123.1159:[C]([C])[C][C][C][C][C][C][C];127.1156:[C]([C])[C][C][C][C][C]([C])[O];129.0556:[C]1([C]C(=O)OC1([C])[C])[O];153.1297:[C]([C])[C][C][C][C][C][C][C]([C])[O];197.0803:[C]([C])[C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;223.1301:[C]([C])[C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];225.1084:[C]([C])[C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;227.1259:[C]([C])[C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;239.1245:[C]([C])[C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;253.137:[C]([C])[C][C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;263.2058:[C]([C])[C][C][C][C][C][C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;284.297:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C])([C])[O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C])[C]C([C])([C]OO1)[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C])[C][C]([C])[C]([C])OO1;364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O] 396.323959888 CNP0079571 C24H44O4 81.0699:[C6H11-2H]+;85.1003:[C6H13]+;95.0192:[C5H5O2-2H]+;95.0852:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H16-H]+;113.0595:[C6H8O2]+H+;123.1159:[C9H17-2H]+;127.1156:[C8H15O]+;129.0556:[C6H8O3]+H+;153.1297:[C10H19O-2H]+;197.0803:[C10H14O4-H]+;223.1301:[C13H21O3-2H]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;263.2058:[C17H29O2-2H]+;284.297:[C19H38O+H]+H+;353.3197:[C22H42O3-H]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H41O3-H]+ UHFFFAOYSA RQLPMLXGGRXMIS 305.3055111821919 81.0699_86.8;85.1003_86.8;95.0192_196.5;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;127.1156_73.7;129.0556_68.8;153.1297_111.4;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;263.2058_68.8;284.297_78.6;353.3197_81.9;354.3377_103.2;364.2868_96.6 23 63 1609 1609_CNP0079571 0.7508151610261374
0.830829695036902 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3 708.0;796.0;1160.0;348.0;348.0;796.0;796.0;1160.0;1160.0;796.0;796.0;796.0;696.0;1160.0;696.0;348.0;360.0;796.0 2 81.0699:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0444:[C]([C])[C]=[C]C(=O)O[C];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]([C])[C]=[C]C(=O)O[C];123.1159:[C]([C])[C][C][C][C][C][C][C];129.0556:[C]([C])=C([C][O])C(=O)O[C];197.0803:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];223.1301:[C]([C])[C][C][C][C][C][C]=C([C](C([C])=O)[O])[C]=O;225.1084:[C]([C])[C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];227.1259:[C]([C])[C][C][C][C]=C([C](C([C])=O)[O])C(=O)O[C];239.1245:[C]([C])[C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];253.137:[C]([C])[C][C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];296.2937:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C][O])C(=O)O[C];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C](C([C])=O)[O])[C]=O 396.32395988799993 CNP0167308 C24H44O4 81.0699:[C6H11-2H]+;85.1003:[C6H13]+;95.0852:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H16-H]+;113.0595:[C6H8O2]+H+;123.1159:[C9H17-2H]+;129.0556:[C6H8O3]+H+;197.0803:[C10H14O4-H]+;223.1301:[C13H19O3]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;364.2868:[C23H40O3]+ UHFFFAOYSA HLICNYYAPSKSMY 303.4937494912805 81.0699_86.8;85.1003_86.8;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;129.0556_68.8;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;296.2937_294.8;353.3197_81.9;364.2868_96.6 18 63 1609 1609_CNP0167308 1.0
0.7303074973772131 InChI=1S/C24H44O4/c1-18(2)11-8-12-19(3)13-9-14-20(4)15-10-16-21(5)24(28-23(7)26)17-27-22(6)25/h18-20,24H,5,8-17H2,1-4,6-7H3 1291.0;796.0;348.0;696.0;796.0;796.0;796.0;796.0;796.0;820.0;696.0;696.0;796.0;708.0;360.0;1191.0;796.0 2 85.1003:[C]([C][C])[C]([C])[C];95.0852:[C]([C][C][C]=[C])[C][C];109.1007:[C]([C][C][C]=[C])[C]([C])[C];111.0444:C(=[C])([C])[C]OC([C])=O;111.1165:[C]([C][C][C]=[C])[C]([C])[C];113.0595:C(=[C])([C])[C]OC([C])=O;123.1159:[C]([C])[C]([C])[C][C][C][C]=[C];129.0556:[C](=[C])[C]([C][O])OC([C])=O;197.0803:[C][C][C]C(=[C])[C]([C]O[C]=O)OC([C])=O;223.1301:[C]([C][C]C(=[C])[C]([C]O[C][C])OC([C])=O)[C][C];225.1084:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C];227.1259:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C];239.1245:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C][C];253.137:[C]([C])[C][C][C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O;296.2937:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C])[O])[C]([C])[C];353.3197:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C][O])OC([C])=O)[C]([C])[C];364.2868:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C]O[C][C])OC([C])=O)[C][C] 396.323959888 CNP0368370 C24H44O4 85.1003:[C6H13]+;95.0852:[C7H12-H]+;109.1007:[C8H14-H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H14]+H+;113.0595:[C6H8O2]+H+;123.1159:[C9H16-H]+;129.0556:[C6H8O3]+H+;197.0803:[C10H14O4-H]+;223.1301:[C13H21O3-2H]+;225.1084:[C12H18O4-H]+;227.1259:[C12H18O4]+H+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;364.2868:[C23H41O3-H]+ UHFFFAOYSA FKUXBFQXDAAQNC 266.7739995147374 85.1003_86.8;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;129.0556_68.8;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;296.2937_294.8;353.3197_81.9;364.2868_96.6 17 63 1609 1609_CNP0368370 0.661099374105884
0.6455889471820407 InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)28-21-20-24(27)18-16-22(25)17-19-24/h27H,2-21H2,1H3 708.0;1244.0;348.0;348.0;1244.0;1244.0;1244.0;796.0;348.0;708.0;1044.0;796.0;808.0;1539.0;708.0;1244.0 2 85.1003:[C]([C])[C][C][C][C];111.0444:[C]([C][C]=O)C([C])([C])[O];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]1[C]C([C][C][C]1[O])=O;127.1156:[C]([C])[C][C][C][C][C][C]=O;129.0556:[C]([C])C(=O)O[C][C][C][O];153.1297:[C]([C])[C][C][C][C][C][C][C][C]=O;197.0803:[C]([C])[C]C(=O)O[C][C][C]([C][C][C]=O)[O];223.1301:[C]([C])[C][C]C(=O)O[C][C][C]1[C][C]C([C][C]1)=O;225.1084:[C]([C])[C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];227.1259:[C]([C])[C]C(=O)O[C][C]C1([C][C]C([C][C]1)=O)[O];239.1245:[C]([C])[C][C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];253.137:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]C([C])([C][C])[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]C([C][C])([C][C])[O];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]1[C][C]C([C][C]1)=O 396.323959888 CNP0237183 C24H44O4 85.1003:[C6H13]+;111.0444:[C6H9O2-2H]+;111.1165:[C8H16-H]+;113.0595:[C6H9O2]+;127.1156:[C8H14O]+H+;129.0556:[C6H9O3]+;153.1297:[C10H18O-H]+;197.0803:[C10H15O4-2H]+;223.1301:[C13H19O3]+;225.1084:[C12H19O4-2H]+;227.1259:[C12H19O4]+;239.1245:[C13H21O4-2H]+;253.137:[C14H23O4-2H]+;353.3197:[C22H42O3-H]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H39O3]+H+ UHFFFAOYSA JSACHQCEFFDLGV 235.82716335349963 85.1003_86.8;111.0444_80.2;111.1165_70.4;113.0595_95.0;127.1156_73.7;129.0556_68.8;153.1297_111.4;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;353.3197_81.9;354.3377_103.2;364.2868_96.6 16 63 1609 1609_CNP0237183 0.6662116187393661
0.4831346388206666 InChI=1S/C25H38N4/c1-27-16-9-18-29(23-25-12-6-3-7-13-25)21-20-28(17-8-14-26-15-19-27)22-24-10-4-2-5-11-24/h2-7,10-13,26H,8-9,14-23H2,1H3/p+2 2034.0;1729.0;305.0;405.0;1772.0;1115.0;753.0;1834.0;1015.0;1834.0;1834.0;710.0;710.0;1015.0 2 81.0699:[c]([c])c([c][c])[C];91.0532:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];121.0995:[c]1[c][c][c]c([c]1)[C][N][C];123.1159:[C][C][C]N([C][C])[C][c][c];127.1156:[C]([C][C][N][C][C])[N+][C][C];151.1335:[c]([c])c([c][c])[C][N][C][C][C][N+];153.1297:[c]([c])[c][C]N([C][C][C][N+])[C][C];165.1263:[c]1[c][c][c]c([c]1)[C][N][C][C][C][N+];179.1639:[c]1[c][c][c]c([c]1)[C][N][C][C][C][N+][C];223.1301:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]c([c][c])[c][c];296.2937:[c]([c])c([c])[C]N1[C][C][C][N+][C][C][N+]([C])[C][C][C]N([C][C]1)[C];321.2097:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C][C][C][N+][C][C])[C]c2[c][c][c][c][c]2;364.2868:[c]1[c][c][c]c([c]1)[C]N([C][C][C])[C][C]N([C][C][C][N+][C][C])[C]c2[c][c][c][c][c]2 396.32420012018 CNP0389012 C25H40N4+2 81.0699:[C6H6+2H]+H+;91.0532:[C7H7]+;93.07:[C7H7+H]+H+;121.0995:[C8H9N+H]+H+;123.1159:[C8H13N]+;127.1156:[C7H16N2-H]+;151.1335:[C9H14N2]+H+;153.1297:[C9H16N2]+H+;165.1263:[C10H15N2+H]+H+;179.1639:[C11H17N2+H]+H+;223.1301:[C15H17N2-2H]+;296.2937:[C17H33N4+2H]+H+;321.2097:[C21H29N3-2H]+;364.2868:[C24H35N3-H]+ UHFFFAOYSA SLSGYTRFSSJXKB 176.48423488075622 81.0699_86.8;91.0532_75.3;93.07_145.8;121.0995_81.9;123.1159_163.8;127.1156_73.7;151.1335_88.4;153.1297_111.4;165.1263_78.6;179.1639_93.3;223.1301_150.7;296.2937_294.8;321.2097_212.9;364.2868_96.6 14 63 1609 1609_CNP0389012 0.41545491550997105
0.3875211925737811 InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3 796.0;896.0;1244.0;796.0;1244.0;796.0;696.0;696.0;348.0;696.0;1056.0;348.0;960.0;708.0 2 81.0699:[C]=[C][C][C]([C])[C];85.1003:[C]([C][C])C([C])=[C];93.07:[C](=[C][C][C]([C])[C])[C];95.0852:[C]([C][C])C([C])=[C][C];107.0853:[C]1=[C][C]C([C])([C])[C][C]1;109.1007:[C]1=[C][C]C([C])([C])[C][C]1;111.1165:[C](=[C][C][C]([C])[C])[C][C];123.1159:[C]1=[C][C]C([C])([C])[C][C]1[C];127.1156:[C]([C][C][C]([C])[O])C([C])=[C];153.1297:[C]1=[C][C]C([C])([C])[C]([C]1[C])[C][O];165.1263:[C]1=[C][C]C([C])([C])[C]([C]1)[C]([C][C])[O];263.2058:[C]([C][C]C([C])([C])[O])C([C])=[C][C][C]([C][C]([C])[C]=[C][C])[O];353.3197:[C]([C])[C][C]([C]C([C])([C][C][C]C([C])=[C][C][C]([C]([C][C])C([C])([C])[C])[O])[O])[O];364.2868:[C]([C][C]C([C])([C][C]([C][C])[O])[O])C([C])=[C][C][C]([C]1[C]([C])[C]=[C][C]C1([C])[C])[O] 396.323959888 CNP0218807 C24H44O4 81.0699:[C6H10-H]+;85.1003:[C6H10+2H]+H+;93.07:[C7H11-2H]+;95.0852:[C7H12-H]+;107.0853:[C8H12-H]+;109.1007:[C8H12]+H+;111.1165:[C8H14]+H+;123.1159:[C9H15]+;127.1156:[C8H14O]+H+;153.1297:[C10H17O]+;165.1263:[C11H17O]+;263.2058:[C17H29O2-2H]+;353.3197:[C22H40O3]+H+;364.2868:[C23H39O3]+H+ UHFFFAOYSA LAWYTMOLUTUILN 141.55760253167844 81.0699_86.8;85.1003_86.8;93.07_145.8;95.0852_180.1;107.0853_65.5;109.1007_101.5;111.1165_70.4;123.1159_163.8;127.1156_73.7;153.1297_111.4;165.1263_78.6;263.2058_68.8;353.3197_81.9;364.2868_96.6 14 63 1609 1609_CNP0218807 0.6249469802998577
1.0 InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(27)18-19-23(28)20-24(29)21-25-16-14-17-26(30)31-25/h14,17,22-25,27-29H,2-13,15-16,18-21H2,1H3 796.0;1256.0;1044.0;1244.0;1244.0;708.0;708.0 2 101.0598:[C]([C][C]([C])[O])[C][O];109.0657:[C]([C]=[C])[C][C][C]([C])[O];129.0562:[C]([C])([C][C]([C])O[C]=O)[O];197.0782:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C])[O])[O];227.0918:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C][C][O])[O])[O];239.1253:[C]1[C]=[C]C(=O)O[C]1[C][C]([C][C]([C][C][C][C])[O])[O];365.2659:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O] 440.350174636 CNP0425840 C26H48O5 101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;129.0562:[C6H9O3]+;197.0782:[C10H15O4-2H]+;227.0918:[C11H17O5-2H]+;239.1253:[C13H19O4]+;365.2659:[C22H37O4]+ UHFFFAOYSA RDKSFIAFDUECDH 180.32775898421025 101.0598_513.8;109.0657_285.4;129.0562_406.7;197.0782_385.3;227.0918_556.6;239.1253_342.5;365.2659_399.6 7 18 1610 1610_CNP0425840 1.0
0.9316681136168088 InChI=1S/C26H48O5/c1-2-3-4-5-8-13-22(27)14-9-6-7-10-15-23(25(29)30)24(28)20-16-17-21-12-11-18-26(21,31)19-20/h20-24,27-28,31H,2-19H2,1H3,(H,29,30) 1156.0;1056.0;696.0;1244.0;808.0;796.0;1244.0;1244.0;708.0 2 93.0701:[C]1[C][C][C]([C])[C]1[C];95.0847:[C]1[C][C][C]([C])[C]1[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0657:[C]1[C][C][C][C]([C]1[C])[O];109.1022:[C]([C])[C][C][C][C][C][C];129.0562:[C]([C])[C][C]([C][O])C(=O)[O];197.0782:[C]1[C][C]([C][C]([C]1)[O])[C]([C]([C])C(=O)[O])[O];239.1253:[C]([C])[C][C]([C]([C]1[C][C][C]([C])[C]([C]1)[O])[O])C(=O)[O];365.2659:[C]([C][C][C][C][C][C][C])[C][C][C]([C]([C]1[C][C][C]2[C][C][C]C2([C]1)[O])[O])C(=O)[O] 440.350174636 CNP0100881 C26H48O5 93.0701:[C7H10-H]+;95.0847:[C7H10]+H+;101.0598:[C5H8O2]+H+;109.0657:[C7H11O-2H]+;109.1022:[C8H14-H]+;129.0562:[C6H10O3-H]+;197.0782:[C10H15O4-2H]+;239.1253:[C13H21O4-2H]+;365.2659:[C22H37O4]+ UHFFFAOYSA YYAHKFXVJRZDQN 168.00562304556567 93.0701_321.1;95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;129.0562_406.7;197.0782_385.3;239.1253_342.5;365.2659_399.6 9 18 1610 1610_CNP0100881 0.8650780896523156
0.8970695913024541 InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22(27)19-23(28)20-24(29)21-25-17-15-18-26(30)31-25/h15,18,22-25,27-29H,2-14,16-17,19-21H2,1H3 796.0;1256.0;1044.0;1244.0;708.0;708.0 2 101.0598:[C]([C])[C]([C][C][O])[O];109.0657:[C]([C]=[C])[C][C][C]([C])[O];129.0562:[C]([C])([C][C]([C])O[C]=O)[O];227.0918:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C]([C])[O])[O])[O];239.1253:[C]([C])[C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O];365.2659:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O] 440.350174636 CNP0231118 C26H48O5 101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;129.0562:[C6H9O3]+;227.0918:[C11H17O5-2H]+;239.1253:[C13H19O4]+;365.2659:[C22H37O4]+ UHFFFAOYSA ZRSGGHWJPOEZQF 161.76654905245292 101.0598_513.8;109.0657_285.4;129.0562_406.7;227.0918_556.6;239.1253_342.5;365.2659_399.6 6 18 1610 1610_CNP0231118 0.9543665446765501
0.6149777987788215 InChI=1S/C26H48O5/c1-4-5-6-13-24(28)14-9-12-23(19-25(29)20-27)11-8-7-10-22(16-15-21(2)3)17-18-26(30)31/h9,12,14,21-22,24-25,27-29H,4-8,10-11,13,15-20H2,1-3H3,(H,30,31) 1072.0;696.0;1160.0;708.0;696.0 2 95.0847:[C]([C])[C][C][C][C][C];101.0598:[C]([C][C][C])C(=O)[O];109.0657:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];365.2659:[C]([C][C][C]([C][C][C]([C])[C])[C][C]C(=O)[O])[C]C(=[C][C]=[C][C]([C][C])[O])[C][C][O] 440.3501746359999 CNP0101812 C26H48O5 95.0847:[C7H12-H]+;101.0598:[C5H8O2]+H+;109.0657:[C7H11O-2H]+;109.1022:[C8H13]+;365.2659:[C22H37O4]+ UHFFFAOYSA UFKALVILSLXAGS 110.89756827882746 95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0101812 0.6991315462834774
0.5907739617883689 InChI=1S/C26H48O5/c1-20(12-9-13-22(3)14-16-23(28)25(4,5)30)10-7-8-11-21(2)15-17-24(29)26(6,31)18-19-27/h10-11,13,23-24,27-31H,7-9,12,14-19H2,1-6H3 1160.0;796.0;696.0;696.0;796.0 2 93.0701:[C]([C])=C([C])[C][C][C];95.0847:[C]([C])[C]=C([C])[C][C];101.0598:[C]([C])(C([C])([C])[O])[O];109.1022:[C]([C][C]=[C][C])C([C])=[C];365.2659:[C]([C][C]=[C][C][C][C]=C([C])[C][C][C][O])[C]=C([C])[C][C][C](C([C])([C][C][O])[O])[O] 440.3501746359999 CNP0346349 C26H48O5 93.0701:[C7H11-2H]+;95.0847:[C7H12-H]+;101.0598:[C5H9O2]+;109.1022:[C8H12]+H+;365.2659:[C22H38O4-H]+ UHFFFAOYSA JGHGYOFUBJGVCB 106.53294459552 93.0701_321.1;95.0847_999.0;101.0598_513.8;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0346349 0.6636332773790218
0.491641078860956 InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3 1244.0;796.0;1244.0;1244.0;1244.0 2 95.0847:[C]([C])[C][C]([C])[C][C];101.0598:[C]([C])([C][O])[C]([C])[O];109.0657:[C](=[C])C([C])([C]([C])[C])[O];109.1022:[C]([C][C][C][C])[C]([C])[C];365.2659:[C]([C])[C](C([C]=[C])=O)[C]([C])[C][C][C][C]([C])[C][C][C]([C])[C]([C][C]([C][C][O])[O])[O] 440.3501746359999 CNP0104178 C26H48O5 95.0847:[C7H13-2H]+;101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;109.1022:[C8H15-2H]+;365.2659:[C22H39O4-2H]+ UHFFFAOYSA HDAGCVMZABLHLE 88.65653397557557 95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0104178 0.6511231802934816
1.0 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1392.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C]=[C]C([C])([C])[C]1;97.1027:[C][C][C][C]([C])[C][C];101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C]=C([C][C])[C]([C])[C]1;109.1006:[C]1[C]=C([C][C])[C]([C])[C]1;111.0432:[C][C][C][C]OC([C])=O;125.1325:[C]1[C][C][C]C([C])([C][C])[C]1;145.0995:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;213.138:[C][C][C]([C]OC([C])=O)N=C([C]=C([C])[C])[O] 484.366493396 CNP0149733 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;97.1027:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA SYWAOYCXRQDRLP 66.42554047020039 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 10 21 1611 1611_CNP0149733 1.0
0.9524894874572376 InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C]=[C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C]=C([C][C])[C]([C])[C]1;109.1006:[C]1[C]=C([C][C])[C]([C])[C]1;111.0432:C([C])(=O)O[C]([C])[C][C];125.1325:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;145.0995:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;213.138:C([C])([C])=[C]C(=N[C]([C])[C]([C])OC([C])=O)[O] 484.366493396 CNP0146115 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA LMWNQRKFRRFPBR 63.26962899653117 83.0482_462.0;95.0864_368.4;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 9 21 1611 1611_CNP0146115 0.9756683436633299
0.9524894874572376 InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]=1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]=1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]=1[C][C]([C][C])[C]([C])[C]1;111.0432:C([C])(=O)O[C]([C])[C][C];125.1325:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;145.0995:[C]=1[C][C]C2([C])[C][C][C][C]([C])C12;213.138:C([C])([C])=[C]C(=N[C]([C])[C]([C])OC([C])=O)[O] 484.366493396 CNP0272749 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA VQXASIFGWOCOPA 63.26962899653117 83.0482_462.0;95.0864_368.4;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 9 21 1611 1611_CNP0272749 0.9783063835878468
0.9135295235375815 InChI=1S/C30H48N2O3/c1-18(2)17-26(34)32-23-12-15-29(6)22(27(23)35-20(4)33)11-14-30(7)24-10-9-21(19(3)31-8)28(24,5)16-13-25(29)30/h11,17,19,21,23-25,27,31H,9-10,12-16H2,1-8H3,(H,32,34) 713.0;796.0;1044.0;1144.0;1101.0;1101.0;1001.0;1201.0;1201.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C][C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1;213.138:[C][C][C]([C]OC([C])=O)N=C([C]=C([C])[C])[O] 484.366493396 CNP0123369 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA OPPGXQREDWTUJM 60.68169233646851 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;213.138_281.0 9 21 1611 1611_CNP0123369 0.9578862763694259
0.8475371882510863 InChI=1S/C35H48O/c1-25(2)15-16-29-10-4-5-11-30(29)20-27-19-28(23-32(36)22-27)21-31-12-6-14-34-33(31)13-8-18-35(34)17-7-9-26(3)24-35/h4-5,7,10-11,17,19,22-23,25-26,31,33-34,36H,6,8-9,12-16,18,20-21,24H2,1-3H3 896.0;1672.0;696.0;1144.0;796.0;696.0;1144.0;796.0 2 83.0482:[c]([C])[c]c([c])[O];95.0864:[C]1[C]=[C][C][C][C]1[C];97.1027:[C]1[C][C][C][C][C]1[C];107.0866:[C]1[C]=[C][C]([C])[C][C]1[C];109.1006:[C]1[C]=[C][C]([C])[C][C]1[C];125.1325:[C]1[C][C][C][C]([C][C][C])[C]1;145.0995:[c]1[c][c]c([C][C][C][C])c([c]1)[C];213.138:[c]1[c][c]c([C])c([c]1)[C]c2[c]c([C])[c]c([c]2)[O] 484.370516156 CNP0092058 C35H48O 83.0482:[C5H5O+H]+H+;95.0864:[C7H10]+H+;97.1027:[C7H11+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;125.1325:[C9H15+H]+H+;145.0995:[C11H14-H]+;213.138:[C15H14O+2H]+H+ UHFFFAOYSA NWFOLQCAOXMCRU 56.298115798172375 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0092058 0.8896272484761332
0.8475371882510863 InChI=1S/C35H48O/c1-3-4-5-12-29-13-6-7-14-30(29)21-27-20-28(24-32(36)23-27)22-31-15-8-17-34-33(31)16-10-19-35(34)18-9-11-26(2)25-35/h6-7,9,13-14,18,20,23-24,26,31,33-34,36H,3-5,8,10-12,15-17,19,21-22,25H2,1-2H3 896.0;1672.0;696.0;1144.0;796.0;696.0;1144.0;796.0 2 83.0482:[c]([C])[c]c([c])[O];95.0864:[C]1[C]=[C][C][C][C]1[C];97.1027:[C]1[C][C][C][C][C]1[C];107.0866:[C]1[C]=[C][C]([C])[C][C]1[C];109.1006:[C]1[C]=[C][C]([C])[C][C]1[C];125.1325:[C]1[C][C][C][C]([C][C][C])[C]1;145.0995:[C]([C])[C][C]c1[c][c][c][c]c1[C];213.138:[c]1[c][c]c([C][C])c([c]1)[C]c2[c][c][c]c([c]2)[O] 484.370516156 CNP0105776 C35H48O 83.0482:[C5H5O+H]+H+;95.0864:[C7H10]+H+;97.1027:[C7H11+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;125.1325:[C9H15+H]+H+;145.0995:[C11H14-H]+;213.138:[C15H14O+2H]+H+ UHFFFAOYSA HFLLCWXHAUBPGK 56.298115798172375 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0105776 0.8895049474350716
0.8406350008636544 InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 1684.0;1529.0;1672.0;1572.0;1729.0;1572.0;1572.0;908.0;1772.0;1772.0 2 83.0482:[C]([C])Oc([c])[c];95.0864:[C]([C])[C]c([c][c])[c];97.1027:[C]([C])[C]([c])[C][C][C];101.0598:[C]([C])Oc([c])[c][O];107.0866:[C]([C])[C]c([c][c])[c][c];109.1006:[C]([C])[C]([c][c])[C][C][C];111.0432:[c]1[c][c][c]c(c1[O])[O];125.1325:[C]([C])[C](c([c])[c])[C][C][C];145.0995:[C]([C])N([C])[C][C]O[c][c][O];213.138:[C]([C])[C](c([c])[c])[C]([C][C])c1[c][c][c]c([c]1)[O] 484.366493396 CNP0311420 C30H48N2O3 83.0482:[C5H6O]+H+;95.0864:[C7H9+H]+H+;97.1027:[C7H12]+H+;101.0598:[C5H6O2+2H]+H+;107.0866:[C8H10]+H+;109.1006:[C8H13]+;111.0432:[C6H4O2+2H]+H+;125.1325:[C9H14+2H]+H+;145.0995:[C7H12NO2+2H]+H+;213.138:[C15H18O-H]+ UHFFFAOYSA AWUQVZWPKFFNNP 55.83963427053561 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 10 21 1611 1611_CNP0311420 0.8818122432379801
0.7640111896735605 InChI=1S/C35H48O/c1-24(2)10-9-11-25(3)29-16-17-30-28-23-33(36)32-22-27(15-14-26-12-7-6-8-13-26)18-20-35(32,5)31(28)19-21-34(29,30)4/h6-8,12-13,22,24-25,28-32H,9-11,16-21,23H2,1-5H3 1044.0;1392.0;1044.0;796.0;1244.0;1044.0;796.0;2120.0 2 83.0482:[C]([C][C]=O)[C][C];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]([C][C][C][C])[C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;125.1325:[C]([C][C][C]([C])[C])[C]([C])[C];145.0995:C(#C[c][c])C=1[C][C][C]([C])[C][C]1;213.138:C(#[C])C=1[C][C]C2([C])[C]([C][C])[C][C]C([C]2[C]1)=O 484.370516156 CNP0052830 C35H48O 83.0482:[C5H6O]+H+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;125.1325:[C9H18-H]+;145.0995:[C11H10+2H]+H+;213.138:[C15H17O]+ UHFFFAOYSA NYPBNWJYMDPZBY 50.74985619934704 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0052830 0.8569543947201458
0.7616074299183424 InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h9,22-24,26-27H,6-8,10-20H2,1-5H3/p+1 696.0;1056.0;710.0;1101.0;1044.0;1056.0;1201.0;1156.0;1113.0 2 83.0482:[C][C]=[C]C([C])=O;95.0864:[C]1[C][C][C][C][C]1[C];97.1027:[C]([C][C])C([C])([C])[C];101.0598:[C][C]C(=O)O[C][C];107.0866:[C]1[C]=[C]C([C])([C][C])[C]1;109.1006:[C]1[C][C][C][C]([C])[C]1[C];111.0432:[C][C]C(=O)O[C]([C])[C];125.1325:[C][C][C]1[C][C][C][C][C]1[C];145.0995:[C]([C]C(=O)[O])[N+][C][C]([C])[C] 484.37852088009 CNP0245854 C31H50NO3+ 83.0482:[C5H6O]+H+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H13]+;111.0432:[C6H9O2-2H]+;125.1325:[C9H15+H]+H+;145.0995:[C7H13NO2+H]+H+ UHFFFAOYSA SKYIWOGZYIRINV 50.59018515844616 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0 9 21 1611 1611_CNP0245854 0.9351259814822799
0.7443269899555901 InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,23-27H,6,8-20H2,1-5H3/p+1 796.0;1044.0;710.0;1101.0;1056.0;1044.0;1201.0;1639.0;1113.0 2 83.0482:[C][C][C]C([C])=O;95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]([C][C])C([C])([C])[C];101.0598:[C][C]C(=O)O[C][C];107.0866:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]C([C])([C][C])[C]1;111.0432:[C][C]C(=O)O[C]([C])[C];125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1;145.0995:[C]([C]C(=O)[O])[N+][C][C]([C])[C] 484.37852088009 CNP0029454 C31H50NO3+ 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H13]+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C7H13NO2+H]+H+ UHFFFAOYSA IQWDZXKZGAIZNS 49.44232259435749 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0 9 21 1611 1611_CNP0029454 0.9333760421672669
0.6386237356063802 InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34) 713.0;1044.0;1144.0;1492.0;1201.0;1001.0;1001.0;1101.0 2 83.0482:[C]([C])=C([C])[C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C]=[C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1 484.366493396 CNP0119966 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;111.0432:[C6H7O2]+;125.1325:[C9H15+H]+H+ UHFFFAOYSA JQHRCCJAHRMCPT 42.42092679475216 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2 8 21 1611 1611_CNP0119966 0.8043958498410483
0.6386237356063802 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h14,17,19,21-25,28H,9-13,15-16H2,1-8H3,(H,31,34) 713.0;1044.0;1144.0;1492.0;1201.0;1001.0;1001.0;1101.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C]=[C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1 484.366493396 CNP0239127 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;111.0432:[C6H7O2]+;125.1325:[C9H15+H]+H+ UHFFFAOYSA KKMOQFHXTOCCGS 42.42092679475216 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2 8 21 1611 1611_CNP0239127 0.8060871007989459
0.3556350872029897 InChI=1S/C28H52O6/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-26(29)34-25(20-32-27(30)18-23(3)4)21-33-28(31)19-24(5)6/h22-25H,7-21H2,1-6H3 808.0;796.0;360.0;796.0 2 83.0482:[C]([C])[C][C][C]=O;97.1027:[C]([C])[C][C][C][C][C];101.0598:[C]([C])([C])[C]C(=O)[O];125.1325:[C]([C][C])[C][C][C][C][C][C] 484.376389384 CNP0195225 C28H52O6 83.0482:[C5H8O-H]+;97.1027:[C7H14-H]+;101.0598:[C5H9O2]+;125.1325:[C9H18-H]+ UHFFFAOYSA NWCVSIVOLOTDDK 23.62325287762544 83.0482_462.0;97.1027_256.0;101.0598_387.1;125.1325_287.2 4 21 1611 1611_CNP0195225 0.7580889323066995
1.0 InChI=1S/C19H22O4/c1-11(2)5-6-12-7-13-8-14-9-17(19(3,4)21)22-15(14)10-16(13)23-18(12)20/h5,7-8,10,17,21H,6,9H2,1-4H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];169.0459:[c]([c][c]oc=O)O[C]C([C])([C])[O];171.0064:c1([C])[c]c2[c][c]c([c]c2oc1=O)[O];197.0782:[c]1[C][C](C([C])([C])[O])Oc1[c][c]oc=O;245.0788:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O;259.0945:c1([C])[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O 314.151809184 CNP0221322 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA SBEJNBDOWAVCMR 385.6384382571408 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0221322 0.9160745745381644
0.9571511195528262 InChI=1S/C19H22O4/c1-11(2)5-6-13(12(3)4)9-14-16(21)10-17(22)18-15(20)7-8-23-19(14)18/h5,7-8,10,13,21-22H,3,6,9H2,1-2,4H3 796.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C]=C([C])[C])[C][C];102.9705:[c]1[c]c(c([c])[c]o1)=O;106.0868:[C]([C]=[C][C])[C]C(=[C])[C];137.1322:[C]([C]=C([C])[C])[C]([C])C(=[C])[C];171.0064:[c]1[c]c(c2c([c][c]c([C])c2o1)[O])=O;245.0788:[c]1[c]c(c2c([c]c(c([C][C]C(=[C])[C])c2o1)[O])[O])=O;259.0945:[c]1[c]c(c2c([c]c(c([C][C]([C])C(=[C])[C])c2o1)[O])[O])=O 314.151809184 CNP0105137 C19H22O4 95.0849:[C7H12-H]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA LGZYFFBLHRZDPQ 369.11426292042574 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0105137 0.945985064454182
0.9546865163449676 InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-8-14-16(21)11-17(22)18-15(20)9-10-23-19(14)18/h5,7,9-11,21-22H,4,6,8H2,1-3H3 960.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c(c([c])[c]o1)=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c(c2c([c][c]c([C])c2o1)[O])=O;245.0788:[C]([C]=C([C])[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];259.0945:[C]([C])C([C])=[C][C]c1c([c]c(c2c([c][c]oc12)=O)[O])[O] 314.151809184 CNP0245166 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OHBFTZXCUKYBJY 368.1638171884237 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0245166 0.9149742782210798
0.9546865163449676 InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-8-14-16(20)11-17(21)15-9-10-18(22)23-19(14)15/h5,7,9-11,20-21H,4,6,8H2,1-3H3 960.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2c([c][c]c([C])c2oc1=O)[O];245.0788:[C]([C]=C([C])[C])c1c([c]c(c2[c][c]c(=O)oc12)[O])[O];259.0945:[C]([C])C([C])=[C][C]c1c([c]c(c2[c][c]c(=O)oc12)[O])[O] 314.151809184 CNP0308065 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA PIQYOKLGKOHBSL 368.1638171884237 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0308065 0.9129004120241313
0.9534731632852804 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-15-11-17(20)16-7-8-19(21)23-18(16)12-15/h5,7-9,11-12,20H,4,6,10H2,1-3H3 960.0;1784.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];245.0788:[c]1[c]c2c([c]c([c]c2oc1=O)O[C][C]=C([C])[C])[O];259.0945:[C]([C])C([C])=[C][C]Oc1[c]c(c2[c][c]c(=O)oc2[c]1)[O] 314.151809184 CNP0114167 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA IMUPQGLYMLQRFJ 367.6959016094314 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0114167 0.8818007319545669
0.9296130121301688 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-17-11-15(20)12-18-16(17)7-8-19(21)23-18/h5,7-9,11-12,20H,4,6,10H2,1-3H3 960.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];245.0788:[c]1[c]c2c([c]c([c]c2oc1=O)[O])O[C][C]=C([C])[C];259.0945:[C]([C])C([C])=[C][C]Oc1[c]c([c]c2c1[c][c]c(=O)o2)[O] 314.151809184 CNP0185674 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA WLGKAJXVMRUMDU 358.49451018139484 95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0185674 0.871059850193596
0.9296130121301688 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h5,7-11,20H,4,6,12H2,1-3H3 960.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2[c][c]c(=O)oc2c([c]1)O[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])O[C][C]=C([C])[C];259.0945:[C]([C])C([C])=[C][C]Oc1c([c][c]c2[c][c]c(=O)oc21)[O] 314.151809184 CNP0308041 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA DHSIDRKPBYDKHG 358.49451018139484 95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0308041 0.8716288831820527
0.8602253201294773 InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0;1156.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([c][c]OC([C])([C])[C][O])oc=O;171.0064:c12[c]c([C])c([c]c1oc([c][c]2)=O)[O];197.0782:[c]1[C][C](C([C])([C])Oc1[c][c]oc=O)[O];245.0788:c12[c]c3[C][C](C([C])([C])Oc3[c]c1oc([c][c]2)=O)[O];259.0945:[C](=[C])[C]([C])c1[c]c2[c]c([C][C][O])c([c]c2oc1=O)[O] 314.151809184 CNP0205341 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA GXNOBSWJKBHASE 331.73594900398064 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0205341 0.8551857549404666
0.8588344996030858 InChI=1S/C19H22O4/c1-6-18(2,3)13-9-11-7-8-14-12(16(11)22-17(13)21)10-15(20)19(4,5)23-14/h6-9,15,20H,1,10H2,2-5H3 1915.0;696.0;1451.0;2032.0;1256.0;2284.0;348.0;1156.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([C][C](C([C])([C])[O])[O])[c]oc=O;171.0064:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];197.0782:c1([C][C](C([C])([C])Oc1[c])[O])[c]oc=O;245.0788:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])Oc13)[O];259.0945:[C](=[C])[C]([C])c1[c]c2[c][c]c(c([C][C][O])c2oc1=O)[O] 314.151809184 CNP0080637 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H10O4-H]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA ABWRGXBXUVXMCN 331.199595148287 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0080637 0.8494933211053972
0.8555768590001663 InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3 1520.0;2020.0;1920.0;808.0;360.0;348.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]([C])([C])[C][C]=[C][c];106.0868:[C]([C])([C])[C][C]=[C][c][c];171.0064:[c]1[c]c([c][c][c]1)C2=[C]C(=O)OC2=O;245.0788:[c]1[c]c([c][c]c1[O])C2=C([C][C]([C])[C])C(=O)OC2=O;259.0945:[c]1[c]c([c][c]c1O[C])C2=C([C][C]([C])[C])C(=O)OC2=O 314.151809184 CNP0324395 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;171.0064:[C10H4O3-H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZXIUCXGVUOQMSH 329.94332371377413 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0324395 0.8514943964664222
0.8387771028286513 InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3 908.0;348.0;908.0;348.0;348.0 2 91.0547:[C](=[C])[C]C#CC#[C];95.0849:[C](=[C])[C][C][C][C]=[C];106.0868:[C](=[C])[C][C][C][C]=[C][C];245.0788:[C](=[C])[C](C#CC#C[C]([C]=[C])OC([C])=O)OC([C])=O;259.0945:[C](=[C])[C](C#CC#C[C]([C]=[C][C])OC([C])=O)OC([C])=O 314.151809184 CNP0269918 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA BUMLZGQMIFTHPN 323.4646919806903 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0269918 0.8212663029254544
0.8377965646052621 InChI=1S/C19H22O4/c1-13(2)4-8-17(20)14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h4-7,9-10,12,17,20H,8,11H2,1-3H3 1532.0;1172.0;720.0;348.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C]=C([C])[C])[C][C][C];137.1322:[C]([C]=C([C])[C])[C]C([C])=[C][C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C]([C])[O] 314.151809184 CNP0016792 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA VQGXQPRJZYLHNO 323.08655875157103 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0016792 0.8296107677373843
0.8364916347185262 InChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3 1684.0;1224.0;1572.0;1772.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];137.1322:[C][C][c][c][c][C][C]=C([C])[C];245.0788:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2[c]c([c]c([c]2)[O])[O];259.0945:[C]([C]c1[c]c([C])c(c([c]1)[O])[O])c2[c]c([c]c([c]2)[O])[O] 314.151809184 CNP0216534 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H14+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OLUUBKULUYLOQV 322.5833276280151 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0216534 0.9309114723270565
0.8252994993811054 InChI=1S/C19H22O4/c1-6-18(2,3)13-9-11-7-8-14-12(16(11)23-17(13)20)10-15(22-14)19(4,5)21/h6-9,15,21H,1,10H2,2-5H3 1915.0;696.0;1451.0;2032.0;1256.0;2284.0;348.0;1772.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([C][C](C([C])([C])[O])[O])[c]oc=O;171.0064:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];197.0782:c1([C][C](C([C])([C])[O])Oc1[c])[c]oc=O;245.0788:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])[O])Oc13;259.0945:[c]1[c]c(c(=O)oc1c2[C][C](C([C])([C])[O])O[c]2)[C]([C])[C] 314.151809184 CNP0229103 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H10O4-H]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H17O4-2H]+ UHFFFAOYSA NTYKTGCWSZFSKL 318.26721003572965 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0229103 0.8342851504645893
0.8245070594449636 InChI=1S/C19H22O4/c1-11(2)5-7-13-9-15-18(22)16(20)10-23-19(15)14(17(13)21)8-6-12(3)4/h5-6,9-10,20-21H,7-8H2,1-4H3 1684.0;1224.0;1784.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];102.9705:c1([c])c([c][c]o[c]1)=O;106.0868:[C]([C]=C([C])[C])c([c])[c];245.0788:[C]([C]=C([C])[C])c1c([c][c]c2c(c([c]oc12)[O])=O)[O];259.0945:[C]([C]=C([C])[C])c1c(c([C])[c]c2c(c([c]oc12)[O])=O)[O] 314.151809184 CNP0222774 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;102.9705:[C6HO2-2H]+;106.0868:[C8H9]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA KYHKKGDXHQENRZ 317.96161473634334 91.0547_612.7;95.0849_392.9;102.9705_412.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0222774 0.8444645596709234
0.8229173955370914 InChI=1S/C19H22O4/c1-11(2)5-7-14-17-12(6-8-16(20)23-17)9-13-10-15(19(3,4)21)22-18(13)14/h5-6,8-9,15,21H,7,10H2,1-4H3 2032.0;1944.0;1256.0;348.0;348.0 2 95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];171.0064:[c]1[c]c2[c][c]c(c([C])c2oc1=O)[O];245.0788:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O;259.0945:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3c([C])c2oc1=O 314.151809184 CNP0319576 C19H22O4 95.0849:[C7H9+H]+H+;106.0868:[C8H9]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA AOUZZRQCLQLQIF 317.34857922955774 95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0319576 0.8343701947622642
0.800646908289852 InChI=1S/C19H22O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,15,22H,6,8-9H2,1-3H3 1684.0;1224.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];245.0788:[C](=[C]C([C])=O)[C]1[C][C]c2c([C]=O)c([c][c]c2O1)[O];259.0945:[C](=[C]C([C])=O)[C]1[C][C]c2c([C]=O)c(c([C])[c]c2O1)[O] 314.151809184 CNP0211831 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H9]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA RFIWPVOJGKXGDB 308.7602233083068 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0211831 0.8542271824239551
0.7975162186918485 InChI=1S/C19H22O4/c1-12(2)5-10-15-16(13-6-8-14(20)9-7-13)11-17(21)19(23-4)18(15)22-3/h5-9,11,20-21H,10H2,1-4H3 1684.0;1672.0;1572.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];245.0788:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c([c]2)O[C])O[C])[O];259.0945:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])O[C])[O] 314.151809184 CNP0181534 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OOABKKMVGQQIHC 307.55290906106484 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0181534 0.8614052528640718
0.7966603746664115 InChI=1S/C19H22O4/c1-12(2)5-8-14-15(21-11-16-19(3,4)23-16)9-6-13-7-10-17(20)22-18(13)14/h5-7,9-10,16H,8,11H2,1-4H3 1784.0;1684.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]3C([C])([C])O3;259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C]3C([C])([C])O3 314.151809184 CNP0190589 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA XHFJLTKCCPBDNN 307.2228627077036 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0190589 0.8153086482545089
0.7852902973711854 InChI=1S/C19H22O4/c1-11(2)5-7-13-17(21)14(8-6-12(3)4)19-16(18(13)22)15(20)9-10-23-19/h5-6,9-10,21-22H,7-8H2,1-4H3 1684.0;1784.0;1784.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];102.9705:[c]1[c]c(c([c])[c]o1)=O;245.0788:[C]([C]=C([C])[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];259.0945:[C]([C]=C([C])[C])c1c(c([C])c(c2c([c][c]oc12)=O)[O])[O] 314.151809184 CNP0227345 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;102.9705:[C6HO2-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA DNZGQFQVMYCNOP 302.8381238567096 91.0547_612.7;95.0849_392.9;102.9705_412.9;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0227345 0.8219863917951593
0.7398800205035773 InChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3 1056.0;896.0;896.0;448.0 2 169.0459:[C](=[C])C1([C][C][C]([C]O1)O[C]=O)[O];197.0782:[C]1=[C]C(=[C])OC12[C][C][C]([C]O2)O[C]=O;245.0788:C(#[C])C#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1;259.0945:C([C])#CC#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1 314.151809184 CNP0412921 C19H22O4 169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA OREUTJZDPOZILC 285.3261756046609 169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0412921 0.7747915498549328
0.7364178484584258 InChI=1S/C19H22O4/c1-14(2)5-4-10-19(3,21)11-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4-10,13,21H,11-12H2,1-3H3 1532.0;808.0;720.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C]=[C][C][C])=C([C])[C];137.1322:[C]([C]=[C][C]([C])[C][C])=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C]=[C])[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C]=[C])[O] 314.151809184 CNP0296566 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA HMAHZBXKWRZTNG 283.99102898419113 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0296566 0.7802382884272074
0.7286410967939857 InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3 1532.0;1172.0;720.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:C([C])([C])=[C][C][C][C][C];137.1322:[C][C]=C([C])[C][C][C]=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C][C][O] 314.151809184 CNP0260451 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA VNADFOGBKXRWGC 280.9920146176028 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0260451 0.7819715940995433
0.7241738184297238 InChI=1S/C19H22O4/c1-9(2)18(20)22-14-8-11(4)13-7-6-10(3)15(13)17-16(14)12(5)19(21)23-17/h13-17H,1,3-8H2,2H3 1408.0;1492.0;696.0;1144.0;1504.0;1044.0;796.0 2 91.0547:[C]1[C][C][C][C]1[C]=[C];95.0849:[C]([C][C]=[C])[C][C]=[C];106.0868:[C]1[C]C(=[C])[C][C]1[C]=[C];169.0459:C1(=[C])[C]([C]([C])O[C]=O)[C]OC1=O;197.0782:C(=[C])([C])C(=O)O[C]([C])[C]C(=[C])C(=O)[O];245.0788:[C](=[C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2;259.0945:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2 314.151809184 CNP0220887 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA CGGOVQNIIKDZDC 279.269260365949 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0220887 0.7696684948312518
0.7114238376985842 InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3 1772.0;1572.0;1572.0;1920.0;1044.0;696.0;696.0 2 91.0547:[C]1[C][C][C]([C])[c][c]1;95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][C]([C])c([c])[c]1;169.0459:[C]([C])([C][O])C(=C([c])[O])C([C]=O)=O;171.0064:[c]1[c]c2c([c][c]1)C(C([C]=C2[O])=O)=O;245.0788:[c]1[c]c2c(c([C])[c]1)C(C(C([C]([C])[C][O])=C2[O])=O)=O;259.0945:[C]([C])c1[c][c][c]c2c1C(C(C([C]([C])[C][O])=C2[O])=O)=O 314.15180918399994 CNP0111111 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;171.0064:[C10H3O3]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LGZFJHSOBYVDLA 274.3523777089836 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0111111 0.7808666287665955
0.7114238376985842 InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3 1772.0;1572.0;1572.0;1920.0;1044.0;696.0;696.0 2 91.0547:[C]1[C][C][C]([C])[c][c]1;95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][C]([C])c([c])[c]1;169.0459:[C]([C])([C][O])C(C([c])=O)=C([C]=O)[O];171.0064:[c]1[c]c2c([c][c]1)C(C(=[C]C2=O)[O])=O;245.0788:[c]1[c]c2c(c([C])[c]1)C(C(=C([C]([C])[C][O])C2=O)[O])=O;259.0945:[C]([C])c1[c][c][c]c2c1C(C(=C([C]([C])[C][O])C2=O)[O])=O 314.15180918399994 CNP0138592 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;171.0064:[C10H3O3]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PKEGICXVZMKJPR 274.3523777089836 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0138592 0.7845710542986093
0.7109614558719164 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3 348.0;1539.0;348.0;1144.0;896.0;1772.0;1144.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C]([C])([C])[C][C]([C])[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:C([C]=O)(=[C][O])C(C([C])([C])[C]=O)=O;197.0782:C1([C]=O)=C([C]([C])C(C([C])([C])C1=O)=O)[O];245.0788:[C]([C][c][c])C(C1=C([C]([C])C(C([C])([C])C1=O)=O)[O])=O;259.0945:[c]1[c][c][c]c([c]1)[C][C]C(C(=C([C]([C])[C]=O)[O])[C]=O)=O 314.151809184 CNP0207522 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H12-H]+;106.0868:[C8H9]+H+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KUWGTESSHWPSOB 274.17406550346897 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0207522 0.8993076053704367
0.7109614558719164 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3 348.0;1539.0;348.0;1144.0;896.0;1772.0;1144.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C]([C])([C])[C][C]([C])[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C]([C]=O)([C]=O)C(C([C])([C])[C]=O)=O;197.0782:[C]1([C]=O)C([C]([C])C(C([C])([C])C1=O)=O)=O;245.0788:[C]([C][c][c])C([C]1C([C]([C])C(C([C])([C])C1=O)=O)=O)=O;259.0945:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C]([C])[C]=O)=O)[C]=O)=O 314.151809184 CNP0320473 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H12-H]+;106.0868:[C8H9]+H+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA HDCYLHJYUHYIQL 274.17406550346897 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0320473 0.9337477780035592
0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17(13(3)4)11-15-16(20)7-5-14-6-8-18(21)23-19(14)15/h5-9,17,20H,3,10-11H2,1-2,4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])O[C])c1[O] 314.151809184 CNP0160845 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA VNYOONYHFCNVQK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0160845 0.7951994558750621
0.710535007618569 InChI=1S/C19H22O4/c1-13(2)10-11-22-17-8-5-15-6-9-18(21)23-19(15)16(17)7-4-14(3)12-20/h4-6,8-10,20H,7,11-12H2,1-3H3 360.0;348.0 2 245.0788:[C]([C]=C([C])[C][O])c1c([c][c]c2[c][c]c(=O)oc21)[O];259.0945:[C]([C]=C([C])[C][O])c1c([c][c]c2[c][c]c(=O)oc21)O[C] 314.15180918399994 CNP0359478 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA SYZQWDWNRPJWLK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0359478 0.7801473751409397
0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,13H,10-11H2,1-4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C]C([C]([C])[C])=O)c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C]C([C]([C])[C])=O)c1O[C] 314.151809184 CNP0387450 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA XWQPFCRDLSVCLK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0387450 0.7938881600778813
0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-21-15-7-5-13-6-8-17(20)22-18(13)14(15)11-16-19(3,4)23-16/h5-9,16H,10-11H2,1-4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C]3C([C])([C])O3)c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C]3C([C])([C])O3)c1O[C] 314.151809184 CNP0401066 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZEUXWQSHLFZFPD 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0401066 0.7844598994738592
0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,16,20H,3,10-11H2,1-2,4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1O[C] 314.151809184 CNP0424067 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA CSQCCKSVBABVAJ 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0424067 0.7915832708428667
0.704134580662854 InChI=1S/C19H22O4/c1-13-7-5-3-2-4-6-8-15(20)10-14-11-16(21)12-18(23)19(14)17(22)9-13/h3,5-6,8,11-13,21,23H,2,4,7,9-10H2,1H3 1539.0;696.0;1144.0;696.0;1520.0;796.0;696.0 2 91.0547:[C]([C][C][C]=[C][C])=[C];95.0849:[C]([C][C][C]=[C])=[C][C];106.0868:[C]([C][C][C]=[C])=[C][C][C];137.1322:[C]([C][C][C]=[C])=[C][C][C]([C])[C];171.0064:c1([C]C([C])=O)[c][c][c]c(c1[C]=O)[O];245.0788:[C]([C])[C]=[C]C([C]c1[c]c([c]c(c1C([C])=O)[O])[O])=O;259.0945:[C]([C][C][C]=[C]C([C]c1[c]c([c]c(c1[C]=O)[O])[O])=O)=[C] 314.151809184 CNP0330257 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LXVZOLXTVYESFN 271.54136000966975 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0330257 0.9488358743267064
0.7009219464615948 InChI=1S/C19H22O4/c1-10-16-13(11-6-4-5-7-12(11)18(21)22-16)8-14-15(20)9-19(2,3)23-17(10)14/h8,15,20H,4-7,9H2,1-3H3 1551.0;1651.0;2120.0;1920.0;1504.0;1920.0;1144.0;696.0 2 91.0547:[C]1[C][C][c]c([C]1)[c];95.0849:[C]1[C][C][c]c([C]1)[c];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C])c([c][C][C])[c][c];171.0064:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;197.0782:c([C])([c]oc=O)[c]OC([C])([C])[C][C][O];245.0788:[c]1[c]c2[c]c3[C]([C]C([C])([C])Oc3[c]c2oc1=O)[O];259.0945:c1([C])c2c([c]c3[C]([C]C([C])([C])Oc13)[O])[c][c]c(=O)o2 314.151809184 CNP0392240 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;102.9705:[C6HO2-2H]+;106.0868:[C8H9]+H+;171.0064:[C10H4O3-H]+;197.0782:[C10H13O4]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA BRGFMNKRRCZOMB 270.3024447736047 91.0547_612.7;95.0849_392.9;102.9705_412.9;106.0868_666.0;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0392240 0.7784921894821359
0.6947743934662607 InChI=1S/C18H22N2OS/c1-22-13-9-17(19-10-4-5-11-19)18(21)20-12-8-15-6-2-3-7-16(15)14-20/h2-7,10-11,17H,8-9,12-14H2,1H3 653.0;2034.0;753.0;677.0;610.0;1696.0;1596.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([C])[c][C][C];106.0868:[c]1[c][c]c([C])c([c]1)[C];169.0459:[c]1[c][c]n([c]1)[C]([C][C][S])[C]=O;197.0782:[c]1[c][c]n([c]1)[C]([C][C]S[C])C([N])=O;245.0788:[c]1[c][c]n([c]1)[C]([C][C][S])C(N2[C][C][c][c][C]2)=O;259.0945:[c]1[c][c]n([c]1)[C]([C][C][S])C(N2[C][C]c([c])[c][C]2)=O 314.145284324 CNP0133438 C18H22N2OS 91.0547:[C7H6]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;169.0459:[C8H9NOS+H]+H+;197.0782:[C9H12N2OS]+H+;245.0788:[C13H15N2OS-2H]+;259.0945:[C14H16N2OS-H]+ UHFFFAOYSA GRVKPYNNMJFRSY 267.93171203738103 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0133438 0.7581066152586979
0.6931088402359498 InChI=1S/C18H22N2OS/c21-18(13-6-2-1-3-7-13)20-11-10-14(12-20)17-19-15-8-4-5-9-16(15)22-17/h4-5,8-9,13-14H,1-3,6-7,10-12H2 1048.0;1882.0;1694.0;696.0;696.0 2 95.0849:[C]1[C][C][C][C]([C]1)[C];169.0459:[C]1[C][C]([C]N1C([C][C])=O)[c]s;197.0782:[c]1[c][c]c([c][c]1)n[c][C]2[C][C]N([C]2)[C]=O;245.0788:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)C([C])=O)n2;259.0945:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)C([C][C])=O)n2 314.145284324 CNP0010711 C18H22N2OS 95.0849:[C7H11]+;169.0459:[C8H10NOS]+H+;197.0782:[C12H11N2O-2H]+;245.0788:[C13H12N2OS]+H+;259.0945:[C14H14N2OS]+H+ UHFFFAOYSA JSIYBQDRXQGYSL 267.2894106908098 95.0849_392.9;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0010711 0.7540303704532891
0.6916882444133124 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h5,11,13-14H,1,3-4,6-9H2,2H3,(H,20,21) 1492.0;1492.0;1392.0;1392.0;696.0;1392.0;1044.0 2 91.0547:[C]=1[C][C][C][C]([C])[C]1;95.0849:C1(=[C])[C][C][C][C]1[C];106.0868:[C]([C][C]([C])C(=[C])[C])=[C];169.0459:[C]1([C]C(=O)[O])[C]([C])C(=O)O[C]1[C];197.0782:[C]1[C][C][C]2[C]([C]C(=O)[O])C1([C])C(=O)O2;245.0788:C1(=[C])[C]C2([C][C]1[C])C(=[C])[C]([C][C]2C(=O)[O])O[C]=O;259.0945:[C]=1[C][C][C][C]2C1C34[C][C][C][C]([C]3[C]2C(=O)[O])C(=O)O4 314.151809184 CNP0081235 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA URQVNHAGIRVMLB 266.74157433637333 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0081235 0.7596833841572317
0.685602575162947 InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3 448.0;1160.0;960.0;1285.0;696.0 2 91.0547:[C]([C])=[C]C#CC#[C];169.0459:[C]([C])[C]([C][C]O[C]=O)OC([C])=O;197.0782:[C]([C])=[C][C][C]([C][C]O[C]=O)OC([C])=O;245.0788:C([C])#C[C]=[C][C]=[C][C][C]([C][C]O[C]=O)OC([C])=O;259.0945:C(#[C])C#C[C]=[C][C]=[C][C][C]([C][C]O[C]=O)OC([C])=O 314.151809184 CNP0300779 C19H22O4 91.0547:[C7H5+H]+H+;169.0459:[C8H11O4-2H]+;197.0782:[C10H13O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA VFLBRKFVSDXIMN 264.3947063509129 91.0547_612.7;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0300779 0.7535788267286923
0.6842705882087118 InChI=1S/C19H22O4/c1-9-10-4-7-18-12(9)17(18,8-10)11(14(20)21)13-16(2)5-3-6-19(13,18)23-15(16)22/h10-13H,1,3-8H2,2H3,(H,20,21) 1492.0;1392.0;1392.0;1392.0;696.0;1392.0;1144.0 2 91.0547:C1(=[C])[C]([C])[C][C][C]1;95.0849:[C][C][C]([C])C(=[C])[C];106.0868:[C]1[C][C]([C])C(=[C])[C][C]1;169.0459:[C]1([C]C(=O)[O])[C]([C])C(=O)O[C]1[C];197.0782:[C]1[C][C][C]2[C]([C]C(=O)[O])C1([C])C(=O)O2;245.0788:C1(=[C])[C]([C])[C]C23[C]([C][C](C3([C])[C]12)O[C]=O)C(=O)[O];259.0945:[C]1[C][C]2[C]C34[C]([C]5[C]C(=O)O[C]5C14[C]3C2=[C])C(=O)[O] 314.151809184 CNP0360076 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA UBTGATSHLHMEAN 263.8810409821027 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0360076 0.7532277581572413
0.6780179652114527 InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-7,10,12,14H,8-9,11H2,1-3H3 1532.0;1103.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C][C][C]([C])[C][C][C]=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C][C][C]=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][C]=O 314.151809184 CNP0140340 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA KPNKXSJZQMNIFW 261.46978921442906 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0140340 0.7633705670610779
0.677840896664109 InChI=1S/C19H22O4/c1-8-5-6-11-15(18(11,3)4)13-9(2)16(20)10-7-19(22,23)17(21)14(10)12(8)13/h11,15,20,22-23H,1,5-7H2,2-4H3 2020.0;796.0;1144.0;2020.0;1224.0;796.0;796.0 2 91.0547:[c]([c])[C]1[C]C1([C])[C];95.0849:[C]([C])[C]1[C]C1([C])[C];106.0868:[C]([C][C]=[C])[C]1[C][C]1[C];137.1322:[C]([C])[C]1[C]([c][c][C])C1([C])[C];169.0459:[c]([C])c(c1[C]C(C([c]1)=O)([O])[O])[O];245.0788:[C][C]C(=[C])c1[c]c([C])c(c2[C]C(C(c21)=O)([O])[O])[O];259.0945:c1([C])c([c]c2c([C]C(C2=O)([O])[O])c1[O])[C]3[C]C3([C])[C] 314.151809184 CNP0129072 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H12-H]+;106.0868:[C8H11-H]+;137.1322:[C10H15+H]+H+;169.0459:[C8H8O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA PZUUDAZXGITTCS 261.4015047763669 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;169.0459_359.6;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0129072 0.8446508978568451
0.6758546261043814 InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([c][c]oc=O)O[C]C([C])([C])[O];171.0064:c12[c]c([C])c([c]c1oc([c][c]2)=O)[O];197.0782:[c]1[C][C](C([C])([C])[O])Oc1[c][c]oc=O;245.0788:c12[c]c3[C][C](C([C])([C])[O])Oc3[c]c1oc([c][c]2)=O 314.151809184 CNP0210737 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+ UHFFFAOYSA JCDLLLXYAICSQV 260.6355224997575 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8 7 13 1103 1103_CNP0210737 0.7753779710958102
0.6699583029371182 InChI=1S/C19H22O4/c1-19(2,23)11-10-15-16(20)12-14(17(21)18(15)22)9-8-13-6-4-3-5-7-13/h3-7,10-12,20-23H,8-9H2,1-2H3 348.0;1772.0;348.0;1572.0;896.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C](=[C]c([c][O])c([c][O])[O])[C]([C])[O];197.0782:[C](=[C]c1c([c][c]c(c1[O])[O])[O])[C]([C])[O];245.0788:[C]([C][c][c])c1[c]c(c([C]=[C][C]([C])[O])c(c1[O])[O])[O];259.0945:[c]([c])[c][C][C]c1[c]c(c([C]=[C][C]([C])[O])c(c1[O])[O])[O] 314.151809184 CNP0262730 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA VDFLDHHNEJWHCI 258.3616736420747 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0262730 0.828996907719741
0.6699583029371182 InChI=1S/C19H22O4/c1-19(2,23)11-10-15-14(12-16(20)18(22)17(15)21)9-8-13-6-4-3-5-7-13/h3-7,10-12,20-23H,8-9H2,1-2H3 348.0;1772.0;348.0;1572.0;896.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C](=[C][c]c(c([c][O])[O])[O])[C]([C])[O];197.0782:[C](=[C]c1[c][c]c(c(c1[O])[O])[O])[C]([C])[O];245.0788:[C]([C][c][c])c1[c]c(c(c(c1[C]=[C][C]([C])[O])[O])[O])[O];259.0945:[c]([c])[c][C][C]c1[c]c(c(c(c1[C]=[C][C]([C])[O])[O])[O])[O] 314.151809184 CNP0424626 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA HZQNOMDDQCKGRY 258.3616736420747 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0424626 0.809376923805256
0.6438019979611445 InChI=1S/C19H22O4/c1-19(2)9-8-13-14(23-19)10-15(21-3)16-11-6-4-5-7-12(11)18(20)22-17(13)16/h10H,4-9H2,1-3H3 1551.0;1651.0;2032.0;1504.0;708.0;696.0 2 91.0547:[C]1[C][C][c]c([C]1)[c];95.0849:[C]1[C][C][c]c([C]1)[c];106.0868:[C]1[C][C]c([c][C]1)[c][c];171.0064:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];245.0788:[C]1[C][C]c2c([C]1)c(=O)oc3[c]c([c]c(c23)O[C])[O];259.0945:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)O[C])OC1([C])[C] 314.151809184 CNP0385049 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;171.0064:[C10H4O3-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA ISVJBPVLDBOBAV 248.2747970405627 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0385049 0.7558467710068489
0.6436278862345797 InChI=1S/C19H22O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h5-6,8-10,13,15-16H,7H2,1-4H3 1492.0;1392.0;1756.0;1756.0;1044.0;708.0 2 91.0547:[C](=[C][C])[C]([C])[C]=[C];95.0849:[C](=[C][C][C][C])[C][C];106.0868:[C]([C])[C]([C])[C][C]([C])[C];197.0782:[C]([C])([C])[C]([C]=[C][C]O[C]=O)OC([C])=O;245.0788:C12=[C][C]3[C]([C]([C])C2=[C]C(=O)O[C]1)C([C])([C])C(=O)O3;259.0945:[C]1=[C][C]C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O 314.151809184 CNP0294751 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA UGIMLHRNXYTEFO 248.207652866248 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0294751 0.7365527190282966
0.6433961350972536 InChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3 2548.0;2184.0;1967.0;1244.0;696.0;696.0 2 91.0547:[C]([C])([C])[c][c][c][c];95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][c][c]C1([C])[C];171.0064:[c]1[c]c2c([c][c][c]c2c(c1[O])[O])[O];245.0788:[C]([C])([C])c1[c]c2c([c][c]c([C]=O)c2c(c1[O])[O])[O];259.0945:[C]([C])([C])c1[c]c2c([c][c]c(C([C])=O)c2c(c1[O])[O])[O] 314.151809184 CNP0177218 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA JGLJXSKAUCHGPY 248.11828071958524 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0177218 0.9287097523483541
0.6399102933604819 InChI=1S/C19H22O4/c1-7-12(4)19(20)22-13(5)14-8-9-16-15(10-14)18(21-6)17(23-16)11(2)3/h7-10,13H,2H2,1,3-6H3 1915.0;696.0;348.0 2 106.0868:[c]1[c]c([c][c][c]1)[C][C];245.0788:[c]1[c]c([c]c2c1oc([C]=[C])c2O[C])[C]([C])O[C]=O;259.0945:[c]1[c]c([c]c2c1oc(C(=[C])[C])c2O[C])[C]([C])O[C]=O 314.151809184 CNP0149146 C19H22O4 106.0868:[C8H7+2H]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA NPRROMMABFEKQA 246.77400615620508 106.0868_666.0;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0149146 0.7445121813131066
0.6333050547089516 InChI=1S/C19H22O4/c1-17(2)6-7-19(18(3,21)11-17)10-13-8-12-4-5-16(20)22-14(12)9-15(13)23-19/h4-5,8-9,21H,6-7,10-11H2,1-3H3 1156.0;1068.0;1856.0;696.0;696.0 2 95.0849:C([C])([C])([C])[C][C][C];137.1322:[C]1[C]C([C])([C])[C][C]([C])[C]1[C];171.0064:[c]1[c]c2[C][C]Oc2[c]c1oc([c])=O;245.0788:[c]1[c]c2[c]c3[C]C([C])([C]([C])[O])Oc3[c]c2oc1=O;259.0945:[c]1[c]c2[c]c3[C]C([C])(C([C])([C])[O])Oc3[c]c2oc1=O 314.15180918399994 CNP0183464 C19H22O4 95.0849:[C7H12-H]+;137.1322:[C10H16]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PHDFOXWAVPKPAY 244.22677223831323 95.0849_392.9;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0183464 0.771375043044643
0.6229372060296586 InChI=1S/C19H22O4/c1-18(2)9-7-12-11-13-8-10-19(3,4)23-17(13)14(16(12)22-18)5-6-15(20)21/h7-11H,5-6H2,1-4H3,(H,20,21) 2020.0;2144.0;1932.0;2196.0;808.0;972.0 2 91.0547:[C]=[C][c][c][c][C]=[C];95.0849:[C](=[C][c][c])[C]([C])[C];106.0868:[C](=[C][c][c][c])[C]([C])[C];197.0782:[C]([C]c([c]OC([C])([C])[C])[c][O])C(=O)[O];245.0788:[C]([C]c1c([c][c]c2[C]=[C]C([C])([C])Oc21)[O])C(=O)[O];259.0945:[C]([C]c1c(c([C])[c]c2[C]=[C]C([C])([C])Oc21)[O])C(=O)[O] 314.151809184 CNP0184086 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA XXLBKSUTQWBRKZ 240.22853126554432 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0184086 0.7589901111851586
0.621693015850036 InChI=1S/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2 753.0;896.0;448.0 2 169.0459:[C]([C])[C][C](C(=O)[O-])[N]C([C]=O)=O;245.0788:[C]([C])[C][C](C(=O)[O-])[N]C(C([N][C]C(=O)[O-])=O)=O;259.0945:[C]([C])([C])[C][C](C(=O)[O-])[N]C(C([N][C]C(=O)[O-])=O)=O 314.14888358382 CNP0088720 C14H22N2O6-2 169.0459:[C7H8NO4-H]+;245.0788:[C9H10N2O6+2H]+H+;259.0945:[C10H13N2O6+H]+H+ UHFFFAOYSA NLBWWURQVQBCBC 239.74872370777976 169.0459_359.6;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0088720 0.7182442544971734
0.6096572797947997 InChI=1S/C19H22O4/c1-18-10-7-11-19(2,17(21)23-4)15(18)14(16(20)22-3)12-8-5-6-9-13(12)18/h5-6,8-9H,7,10-11H2,1-4H3 1508.0;1920.0;1508.0;1656.0;1656.0;1656.0;1144.0 2 91.0547:[c]1[c][c]c([c][c]1)[C];95.0849:[C]([C][C])[C]([C])[c][c];106.0868:[C]1[C][C][C]([C])[C][C]1[C];169.0459:[C](=[C]C(=O)O[C])[C]([C])C(=O)O[C];197.0782:[C]([C])C([C])([C]=[C]C(=O)O[C])C(=O)O[C];245.0788:[c]([c])c([c][c][c])C(=[C][C]([C])C(=O)O[C])C(=O)O[C];259.0945:[c]1[c][c]c2c([c]1)[C]C(=C2C(=O)O[C])[C]([C])C(=O)O[C] 314.151809184 CNP0156478 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;169.0459:[C8H9O4]+;197.0782:[C10H13O4]+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA FCZPIAMKYYTWKG 235.1072812521633 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0156478 0.7519747409961909
0.5994665544401694 InChI=1S/C19H22O4/c1-12-4-8-17(20)19(2,3)15(12)11-22-14-7-5-13-6-9-18(21)23-16(13)10-14/h5-7,9-10,15,17,20H,1,4,8,11H2,2-3H3 1532.0;1044.0;1256.0;720.0;1044.0;796.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:C(=[C])([C])[C][C]([C])[C];106.0868:[C]([C][C]=[C])[C][C]([C])[C];137.1322:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[C][O] 314.151809184 CNP0152889 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA QKMPWIUEEJHCBZ 231.1773458416962 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0152889 0.7288801536057249
0.5994665544401694 InChI=1S/C19H22O4/c1-12-4-8-17(20)19(2,3)15(12)11-22-14-7-5-13-6-9-18(21)23-16(13)10-14/h4-7,9-10,15,17,20H,8,11H2,1-3H3 1532.0;1044.0;1256.0;720.0;1044.0;796.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:C([C])(=[C])[C][C]([C])[C];106.0868:[C]([C]=[C][C])[C][C]([C])[C];137.1322:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[C][O] 314.151809184 CNP0300513 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA FMQSWAKDOUHJDV 231.1773458416962 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0300513 0.7322133614751918
0.5977409256448514 InChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3 1672.0;2648.0;1324.0;1572.0;1224.0;1672.0;1572.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0849:[c]([c]c([C])[c])[c][C];106.0868:[c]1[c]c([C])[c][c]c1[C];169.0459:C([C])(=O)OC([C])([C])[c][c]O[C]=O;197.0782:C([C])(=O)O[c]c([c])C([C])([C])OC([C])=O;245.0788:C([C])(=O)Oc1[c][c]c([c]c1C([C])([C])OC([C])=O)[c];259.0945:[c]([c])c1[c]c(c([c][c]1)C([C])([C])OC([C])=O)OC([C])=O 314.151809184 CNP0080334 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;169.0459:[C8H9O4]+;197.0782:[C10H13O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA KERQGMIJCAPSCY 230.51187704805824 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0080334 0.744147275709236
0.5945427462405434 InChI=1S/C19H22O4/c1-11(20)18-14-5-3-2-4-12(14)8-15(21)19(18)13-6-7-16-17(9-13)23-10-22-16/h6-9,14-15,18-19,21H,2-5,10H2,1H3 1616.0;696.0;1056.0;1639.0;1144.0;696.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]1[C][C]C(=[C])[C][C]1;106.0868:[C]1[C][C]C(=[C][C])[C][C]1;137.1322:[C]1[C][C]C(=[C])[C]([C]1)[C][C][C];245.0788:[c]1[c]c([c]c2c1O[C]O2)[C]3[C]([C]=[C][C][C]3[C]=O)[O];259.0945:[c]1[c]c([c]c2c1O[C]O2)[C]3[C]([C]=[C][C][C]3C([C])=O)[O] 314.151809184 CNP0289390 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H9]+H+;137.1322:[C10H14+2H]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OGCQARVJQIYDIM 229.27853613731477 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0289390 0.8424134431967613
0.5874675971080403 InChI=1S/C19H22O4/c1-12(2)16(20)8-5-13(3)4-6-14-10-15-7-9-19(22)23-18(15)11-17(14)21/h4,7,9-11,16,20-21H,1,5-6,8H2,2-3H3 1772.0;1572.0;1172.0;808.0;1244.0;696.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C][C])[c];106.0868:[C]([C][C][C])[C]C(=[C])[C];137.1322:[C][C]=C([C])[C][C][C]C(=[C])[C];245.0788:[C]([C]=C([C])[C][C][C][O])c1[c][c]c([c]c1[O])oc=O;259.0945:[C]([C]=[C][C][C][C][O])c1[c]c2[c][c]c(=O)oc2[c]c1[O] 314.151809184 CNP0180415 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA JNKSCQWYFFFACD 226.5500866754199 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0180415 0.7661038011867569
0.5836353481541275 InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3 1539.0;1392.0;1439.0;1392.0;1144.0;696.0 2 91.0547:C1([C])=[C][C][C][C][C]1;95.0849:[C]1[C][C]([C])[C][C][C]1;106.0868:C1([C])=[C][C][C][C][C]1[C];137.1322:[C]([C][C][C])[C](C([C])=[C])[C][C];245.0788:[c]1[c]c([c]o1)[C]2[C][C]([C]3[C]C([C]=[C][C]3)=O)C(=O)O2;259.0945:[c]1[c]c([c]o1)[C]2[C][C]([C]3[C]C([C]=C([C])[C]3)=O)C(=O)O2 314.151809184 CNP0160734 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H16]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PHTWCRQCDPNVLQ 225.0722241738204 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0160734 0.7322601017537091
0.5836353481541275 InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)10-23-17(18(19)21)13-5-6-22-9-13/h5-7,9,12,15-17H,3-4,8,10H2,1-2H3 1539.0;1392.0;1439.0;1392.0;1144.0;696.0 2 91.0547:C1([C])=[C][C][C][C][C]1;95.0849:[C]1[C][C]([C])[C][C][C]1;106.0868:C1([C])=[C][C][C][C][C]1[C];137.1322:[C]([C][C][C])[C](C([C])=[C])[C][C];245.0788:[c]1[c]c([c]o1)[C]2C([C]([C]O2)[C]3[C]C([C]=[C][C]3)=O)=O;259.0945:[c]1[c]c([c]o1)[C]2C([C]([C]O2)[C]3[C]C([C]=C([C])[C]3)=O)=O 314.151809184 CNP0348655 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H16]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA BGKIISXUCXQGJO 225.0722241738204 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0348655 0.7307799080336387
0.5807071512588299 InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3 1784.0;1672.0;896.0;896.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];197.0782:[C]([C])[C]C(=O)O[c]c([C])[c][c]O[C]=O;245.0788:[c]1[c][c]c2c([c]1)c(c([C])[c]c2OC([C])=O)O[C]=O;259.0945:[c]1[c][c]c2c([c]1)c(c([C])[c]c2OC([C][C])=O)O[C]=O 314.151809184 CNP0003176 C19H22O4 91.0547:[C7H4+2H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA TUWJQNVAGYRRHA 223.9429988962084 91.0547_612.7;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0003176 0.7370729975788363
0.5805995157074187 InChI=1S/C19H22O4/c1-3-6-13-11-18(21)23-19-12(2)16(10-9-14(13)19)22-17-8-5-4-7-15(17)20/h9-11,17H,3-8H2,1-2H3 1168.0;2020.0;1920.0;796.0;696.0 2 91.0547:[c]1[c][c][c]c([C])[c]1;95.0849:[C]([C])[C]c([c])[c][c];106.0868:[C]([C])[C]c([c])[c][c][c];245.0788:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O;259.0945:[C]([C])[C]c1[c]c(=O)oc2c([C])c([c][c]c12)O[C][C]=O 314.151809184 CNP0373606 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA HRCXBPPNKDISCK 223.90149049026127 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0373606 0.7285275578874714
0.5805995157074187 InChI=1S/C19H22O4/c1-4-13-11(2)14-9-10-16(12(3)18(14)23-19(13)21)22-17-8-6-5-7-15(17)20/h9-10,17H,4-8H2,1-3H3 1168.0;2020.0;1920.0;796.0;696.0 2 91.0547:[c]1[c][c][c]c([C])[c]1;95.0849:[C]([C])[c]c([C])[c][c];106.0868:[C]([C])[c]c([C])[c][c][c];245.0788:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O;259.0945:[C]([C])c1c([C])c2[c][c]c(c([C])c2oc1=O)O[C][C]=O 314.151809184 CNP0375877 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA FUKQFVKPKIBOGB 223.90149049026127 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0375877 0.7180450679269351
0.571247700324551 InChI=1S/C19H22O4/c1-10-6-13-8-18(23-3)17(22)9-14(13)19(11(10)2)12-4-5-15(20)16(21)7-12/h4-5,7-11,19-22H,6H2,1-3H3 1920.0;1672.0;696.0;696.0 2 95.0849:[C]([C])([C])[C]([C])[C][c];106.0868:[C]1([C])[C][c][c][C][C]1[C];245.0788:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];259.0945:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])O[C])[O] 314.151809184 CNP0132903 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA GSOJAKKBDGPDIS 220.29507101114305 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0132903 0.7985892249254298
0.571247700324551 InChI=1S/C19H22O4/c1-10-6-13-7-16(21)17(22)9-14(13)19(11(10)2)12-4-5-15(20)18(8-12)23-3/h4-5,7-11,19-22H,6H2,1-3H3 1920.0;1672.0;696.0;696.0 2 95.0849:[C]([C])([C])[C]([C])[C][c];106.0868:[C]1([C])[C][c][c][C][C]1[C];245.0788:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)[O])[O];259.0945:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c]c2[C])[O])[O] 314.151809184 CNP0211035 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OOLXLJYOMPTXOB 220.29507101114305 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0211035 0.8009506285877608
0.5708128253180917 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3 1532.0;1172.0;720.0;1244.0;696.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C][C][C])[C]C(=[C])[C];137.1322:[C]([C]C([C])=[C][C])[C]C(=[C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C][O] 314.151809184 CNP0348327 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OWAQHJLCKMIPKB 220.12736649281504 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0348327 0.7190221215037883
0.564949948863937 InChI=1S/C19H22O4/c1-4-5-14-6-11-17(18(12-14)22-3)23-13(2)19(21)15-7-9-16(20)10-8-15/h4-13,19-21H,1-3H3 1324.0;1684.0;2448.0;1672.0;696.0 2 91.0547:[C]([C])=[C]c([c][c])[c];106.0868:[C]([C])=[C]c([c][c][c])[c];197.0782:[c]([c][c][C]([C]([C])O[c][c]O[C])[O])[c][O];245.0788:[c]1[c]c([c][c]c1[O])[C]([C]Oc([c][c])c([c])O[C])[O];259.0945:[c]1[c]c([c][c]c1[O])[C]([C]Oc2[c][c][c][c]c2O[C])[O] 314.151809184 CNP0257551 C19H22O4 91.0547:[C7H8-H]+;106.0868:[C8H8+H]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA XMFDEXAWHRKOPV 217.86641597334025 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0257551 0.7510045133802594
0.5548993319557485 InChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3 612.0;2120.0;696.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]([c])c([c][c])[C]=[C][C];197.0782:C([C])([C]1[C][C]([C]=O)C([C]C1([C])[O])=O)=O;245.0788:[C](=[C][c][c])[C]1[C]([C]=O)C([C]C([C])([C]1C([C])=O)[O])=O;259.0945:[c]([c])[c][C]=[C][C]1[C]([C]=O)C([C]C([C])([C]1C([C])=O)[O])=O 314.151809184 CNP0194693 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA YHXCGSKXQOACAT 213.9905117653456 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0194693 0.7196867302703814
0.5388280344622708 InChI=1S/C19H22O4/c1-11-17(21-3)12(2)19-16(18(11)22-4)14(20)10-15(23-19)13-8-6-5-7-9-13/h5-9,14-15,20H,10H2,1-4H3 708.0;808.0;1156.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:c1([C])c([c]c(c([C][O])c1[O])O[C])O[C];245.0788:c1([C])c([c]c(c2[C]([C][C]([c][c])Oc12)[O])O[C])O[C];259.0945:[c]([c])[c][C]1[C][C](c2c([c]c(c([C])c2O1)O[C])O[C])[O] 314.151809184 CNP0217943 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H8+H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA WWMQLAXHSPSROB 207.79280169919497 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0217943 0.7164145145477805
0.5362360687440642 InChI=1S/C19H22O4/c1-11-12(2)19(14-6-9-16(21)17(10-14)22-3)23-18(11)13-4-7-15(20)8-5-13/h4-12,18-21H,1-3H3 1268.0;1932.0;2032.0;1156.0;696.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]([C])([C][C])[C][c][c];106.0868:[C]([C])([C][C])[C]c([c])[c];245.0788:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];259.0945:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)O[C])[O] 314.151809184 CNP0277108 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA DKUILHLOCPAHRG 206.7932400876097 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0277108 0.7677470507430997
0.5352711937224556 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21) 1492.0;1392.0;1308.0;1668.0;1492.0;1044.0 2 91.0547:C1(=[C])[C][C]([C][C]1)[C];95.0849:[C][C][C]([C])C(=[C])[C];106.0868:[C]1[C][C]2[C][C]([C][C]2)[C]1;169.0459:[C]([C])C([C])([C][C]C(=O)[O])C(=O)[O];245.0788:C1(=[C])[C]C2([C][C]1)[C][C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;259.0945:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4 314.151809184 CNP0263419 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA WKDIZCSRKTURDM 206.42114719116324 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0263419 0.6926025098548406
0.5321495957038196 InChI=1S/C18H22N2OS/c1-13(11-19(2)3)12-20-15-6-4-5-7-17(15)22-18-10-14(21)8-9-16(18)20/h4-10,13,21H,11-12H2,1-3H3 1629.0;892.0;1529.0;1629.0 2 171.0064:[c]1[c][c]c2c([c]1)Sc([c])c([c])[N]2;197.0782:[c]1[c][c]c([c][c]1)N([C])c2[c][c]c([c][c]2)[O];245.0788:[c]([c])c1[c]N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O];259.0945:[c]([c])c1c([c])N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O] 314.145284324 CNP0302640 C18H22N2OS 171.0064:[C10H6NS-H]+;197.0782:[C13H10NO]+H+;245.0788:[C14H14NOS]+H+;259.0945:[C15H15NOS+H]+H+ UHFFFAOYSA SWKMYBQQYSXWHF 205.2173390063899 171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0302640 0.6881445033422656
0.5308130958074855 InChI=1S/C19H22O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h8-9,12,17H,1,6-7H2,2-5H3 1244.0;1144.0;960.0;696.0 2 91.0547:[C]1[C][C]=[C][C]([C])[C]1;95.0849:[C]1[C][C]=[C][C]([C])[C]1;245.0788:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2C([C][C]1[C])=O;259.0945:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C(=[C])[C]1[C])=O 314.151809184 CNP0425114 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H9+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LQSTWTAHSWFLMM 204.7019332736368 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0425114 0.6919971396668618
0.5213695251198448 InChI=1S/C19H22O4/c1-11(20)19-14-5-3-2-4-13(14)16(21)9-15(19)12-6-7-17-18(8-12)23-10-22-17/h6-9,13-14,16,19,21H,2-5,10H2,1H3 1044.0;1420.0;1144.0;696.0 2 95.0849:[C]1[C][C][C][C]([C]1)[C];106.0868:[C]1[C][C][C]([C][C]1)[C][C];245.0788:[c]1[c]c([c]c2c1O[C]O2)C3=[C][C]([C][C][C]3[C]=O)[O];259.0945:[c]1[c]c([c]c2c1O[C]O2)C3=[C][C]([C][C][C]3C([C])=O)[O] 314.151809184 CNP0322763 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA ARCGCTBTQNWTSN 201.0601294220841 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0322763 0.7904022872422615
0.5125174015378876 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12-13H,4,8,11H2,1-3H3 1532.0;1103.0;1044.0;896.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C]([C]C([C])=[C][C])[C][C]([C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C]=O)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C]=O 314.151809184 CNP0274247 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA IEPVFIULOJBBHC 197.64641030867887 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0274247 0.6931101468120403
0.5051511584636948 InChI=1S/C19H22O4/c1-11(20)14-16(21-6)12-7-9-18(2,3)22-15(12)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 2044.0;2144.0;808.0;972.0 2 91.0547:[C](=[C][c][c])[C]([C])[C];95.0849:[C](=[C][c][c])[C]([C])[C];245.0788:[C]1=[C]c2c([c]c(c(C([C])=O)c2OC1([C])[C])O[C])[O];259.0945:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])O[C])[O] 314.151809184 CNP0314696 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA FQYUZMHMLIJCEP 194.80570383372475 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0314696 0.6959990942974191
0.5051511584636948 InChI=1S/C19H22O4/c1-11(20)14-16-12(7-9-18(2,3)22-16)15(21-6)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 2044.0;2144.0;808.0;972.0 2 91.0547:[C](=[C][c][c])[C]([C])[C];95.0849:[C](=[C][c][c])[C]([C])[C];245.0788:[C]1=[C]c2c([c]c(c(C([C])=O)c2OC1([C])[C])[O])O[C];259.0945:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])O[C] 314.151809184 CNP0395217 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA BYDOXMDGHAWVGN 194.80570383372475 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0395217 0.6968440576968606
0.496812441303288 InChI=1S/C19H22O4/c1-4-5-14-10-15(19(21)18(12-14)23-3)8-6-13-7-9-16(20)17(11-13)22-2/h6-12,20-21H,4-5H2,1-3H3 1684.0;1672.0;1572.0;1324.0;908.0 2 91.0547:[C]([C])[C]c([c])[c][c];95.0849:[C]([C])[C]c([c][c])[c];106.0868:[C]([C])[C][c][c][c][C]=[C];245.0788:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])c([c])c([c]O[C])[O];259.0945:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c2[c][c][c]c(c2[O])O[C] 314.15180918399994 CNP0241729 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA JZUWWWNUUQMIRN 191.58997397091744 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0241729 0.7643098339436806
0.4938964735090738 InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,18,20-22H,1,10H2,2-4H3 720.0;1584.0;1672.0;696.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:C(=[C])([C])[C][C][c][c][C];245.0788:[C](=[C])[C]([C]c1c([C])[c]c([c]c1O[c][c][c][O])[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([c]c([C])c2[C][C][O])[O])[O] 314.151809184 CNP0354490 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA SKXVCTLIOWWNHM 190.4654647047485 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0354490 0.7636929303117654
0.4937539283290653 InChI=1S/C19H22O4/c1-4-14-10-16(19(22)11-17(14)20)18(21)9-13-5-7-15(8-6-13)23-12(2)3/h5-8,10-12,20,22H,4,9H2,1-3H3 708.0;908.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];245.0788:[c]1[c]c([c][c]c1[O])[C]C(c2[c][c]c([c]c2[O])[O])=O;259.0945:[c]1[c]c([c][c]c1[O])[C]C(c2[c]c([C])c([c]c2[O])[O])=O 314.151809184 CNP0247131 C19H22O4 91.0547:[C7H6]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA XWEBYUISRDUKOD 190.41049380414896 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0247131 0.6999555775660157
0.4926543114336757 InChI=1S/C19H22O4/c1-11(2)15(20)10-14-13(9-16-19(3,4)23-16)6-5-12-7-8-17(21)22-18(12)14/h5-8,11,16H,9-10H2,1-4H3 1944.0;2044.0;1044.0;896.0 2 95.0849:[c]([c])[C][C][C]([C])[C];106.0868:[c]([c])[c][C][C][C]([C])[C];245.0788:[c]1[c][c]c(c([C][C]=O)c1[C][C]2C([C])([C])O2)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C]=O)c1[C][C]3[C]([C])O3 314.151809184 CNP0128614 C19H22O4 95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA RZOKVUBQKKAPOS 189.98643926192975 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0128614 0.6779770076252734
0.4921138788816691 InChI=1S/C19H22O4/c1-10-7-13-12(8-11(10)17(22)23)14(20)9-15-18(2,3)16(21)5-6-19(13,15)4/h7-8,15H,5-6,9H2,1-4H3,(H,22,23) 1244.0;2020.0;2020.0;1439.0;1656.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;95.0849:[c]([C])[c][c][C]([C])[C];106.0868:[C]([C])[C]([C])[c][c][c][C];137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[C]([C][C]=O)[C]([C])c([c])c([c]c([c][C])C(=O)[O])[C]=O;259.0945:[C]([C][C]=O)C1([C])c2[c][c]c([c]c2C([C][C]1)=O)C(=O)[O] 314.151809184 CNP0113967 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA NWRPENOOCXAGDV 189.7780276965906 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0113967 0.7170159865018465
0.4878531960830892 InChI=1S/C19H22O4/c1-11-13-5-7-19(2)15(14(13)3-4-16(11)20)9-17(21)23-18(19)12-6-8-22-10-12/h6,8-11,13-14,18H,3-5,7H2,1-2H3 1856.0;1439.0;1392.0;1592.0;1492.0;1392.0 2 91.0547:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C]([C])[C]1;106.0868:[C]1[C][C][C]C(=[C])[C]1[C];137.1322:[C][C][C]1[C][C][C][C]([C])C1=[C];245.0788:[C]([C][C][C]=[C]C(=O)O[C]c1[c][c]o[c]1)C([C][C])=O;259.0945:[c]1[c]c([c]o1)[C]OC([C]=[C][C]([C])[C][C]([C])C([C])=O)=O 314.151809184 CNP0247956 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H14+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZVOSNTPXWLRWJG 188.13494463623724 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0247956 0.6873003453446174
0.4820114617179706 InChI=1S/C19H22O4/c1-5-12-8(2)16(21)11-7-6-10-13-15(11)19(12,4)14(9(3)20)17(13)23-18(10)22/h5-6,8,11-15,17H,1,7H2,2-4H3 1392.0;796.0;1044.0 2 95.0849:[C](=[C])[C]([C][C])[C][C];245.0788:[C]1[C]=C2[C]3[C]([C]1[C]=O)[C]([C])[C](C([C])=O)[C]3OC2=O;259.0945:[C]1[C]=C2[C]3[C]([C]1C([C])=O)[C]([C])[C](C([C])=O)[C]3OC2=O 314.151809184 CNP0191371 C19H22O4 95.0849:[C7H11]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GHMONDDAPALZIW 185.88214731895985 95.0849_392.9;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0191371 0.6705623400377135
0.4819514695329373 InChI=1S/C19H22O4/c20-15-4-2-1-3-13-5-10-17(21)19(11-13)23-16-8-6-14(7-9-16)18(22)12-15/h5-11,15,18,20-22H,1-4,12H2 1268.0;2184.0;2284.0;2020.0;696.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C]([C][C]c([c][c])[c])[C];245.0788:[c]1[c]c([c][c]c1Oc([c][c])[c][O])[C]([C][C]([C])[O])[O];259.0945:[c]1[c]c([c][c]c1Oc2[c][c][c][c]c2[O])[C]([C][C][O])[O] 314.151809184 CNP0260419 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA YLYADGMGNOAOTD 185.85901202641597 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0260419 0.8590302681128926
0.4780409963981775 InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3 1532.0;1068.0;1080.0;1504.0;1156.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C]C([C])=[C][C])[C];137.1322:[C]([C]C([C])=[C][C])[C][C]([C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C][O] 314.151809184 CNP0211616 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;137.1322:[C10H17]+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KJDXYWIMMJVFLH 184.35098327388064 91.0547_612.7;95.0849_392.9;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0211616 0.6762667832184953
0.476878927128006 InChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3 1404.0;1392.0;1244.0;960.0 2 95.0849:[C](=[C])[C][C]([C])[C][C];106.0868:[C](=[C])[C]C([C])([C]=[C])[C];245.0788:[C]1=[C]C(C2([C])[C]C1([C])[C]3[C]([C]OC32[C])O[C]=O)=O;259.0945:[C]1=[C]C(C2([C])[C]C1([C])[C]3[C]4[C]([C]C(=O)O4)OC32[C])=O 314.151809184 CNP0197917 C19H22O4 95.0849:[C7H10]+H+;106.0868:[C8H10]+;245.0788:[C14H15O4-2H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GZIJJRCTNVDSSI 183.9028446953851 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0197917 0.6635813774034057
0.4766876778985421 InChI=1S/C19H22O4/c1-18-8-6-13-17(21)23-14(12-7-9-22-11-12)10-19(13,2)15(18)4-3-5-16(18)20/h3-4,7,9,11,13-15H,5-6,8,10H2,1-2H3 1539.0;1392.0;1439.0;1492.0;1044.0 2 91.0547:[C]1=[C][C][C][C]([C])[C]1;95.0849:[C](=[C][C])[C][C]([C])[C];106.0868:[C]1=[C][C][C]C([C])([C])[C]1;245.0788:[C](=[C][C][C]=O)[C][C]([C])[C][C](c1[c][c]o[c]1)O[C]=O;259.0945:[C]1[C][C]2C(=O)O[C]([C]C2([C])[C][C]1[C]=O)c3[c][c]o[c]3 314.151809184 CNP0143218 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA YPEUCSKJWANTEC 183.8290916412168 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0143218 0.6871882036311016
0.4719264949042323 InChI=1S/C18H22N2OS/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)22(21)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 1082.0;1529.0;1629.0 2 197.0782:[c]1[c][c]c(c([c]1)[S]=O)[N][C][C]([C])[C];245.0788:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])=O;259.0945:[c]1[c][c]c2c([c]1)S(c([c][c])c([c])N2[C][C]([C])[C])=O 314.145284324 CNP0153254 C18H22N2OS 197.0782:[C10H12NOS+2H]+H+;245.0788:[C14H14NOS]+H+;259.0945:[C15H15NOS+H]+H+ UHFFFAOYSA XZLXDYORQZVLKR 181.9929964670347 197.0782_559.4;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0153254 0.6564835243367981
0.4683811162242927 InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,11,20-21H,10H2,1-4H3 720.0;2167.0;1572.0;896.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[C]([C])([C])[C][C][c][c][C];245.0788:c1([C])[c]c([c]c(c1[C][C]=O)Oc([c])[c]c([c])[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([c]c([C])c2[C][C]=O)[O])[O] 314.151809184 CNP0167917 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H12-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA AWUDQBZSQDPGHG 180.6257621698726 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0167917 0.7556985279643544
0.454222780500807 InChI=1S/C19H22O4/c1-18(2)15(19(3)9-8-16(18)23-19)11-21-13-6-4-12-5-7-17(20)22-14(12)10-13/h4-7,10,15-16H,8-9,11H2,1-3H3 1532.0;1080.0;1492.0;1144.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[c]1[c][c]c([c]c1O[C][C]C2([C])[C][C][C]O2)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]3[C][C][C]O3 314.151809184 CNP0401548 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA CDESNYRIBHAYHP 175.1657636931473 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0401548 0.6549760161388353
0.450965967667395 InChI=1S/C19H22O4/c1-10-7-14(21)18-15(8-10)23-16-9-13(20)11(2)12(17(16)18)5-6-19(3,4)22/h7-9,20-22H,5-6H2,1-4H3 1915.0;1784.0;1772.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[C]([C][c][c][C])[C]([C])[C];171.0064:[c]1[c]c(c2c([c]1)oc([c][c][O])[c]2)[O];245.0788:[C]([C]c1[c]c([c]c2c1c([c][O])[c]o2)[O])C([C])([C])[O];259.0945:[C]([C]c1[c]c([c]c2c1c(c([c])[O])[c]o2)[O])C([C])([C])[O] 314.151809184 CNP0348873 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA BXGMQRFXNUXDBC 173.90981147837448 91.0547_612.7;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0348873 0.7239328916677499
0.4506085928776649 InChI=1S/C19H22O4/c20-15-8-4-13(5-9-15)6-10-16-2-1-3-19(23-16)14-7-11-17(21)18(22)12-14/h4-5,7-9,11-12,16,19-22H,1-3,6,10H2 808.0;1772.0;908.0;2132.0;2020.0;1920.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C];137.1322:[C]([C][C])[C][C][C]c([c])[c][c];245.0788:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)[O])[O])[c][O];259.0945:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)[O])[O])c([c])[O] 314.151809184 CNP0130557 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+;137.1322:[C10H14+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA LCZDRNJWCTYBNI 173.7719940225905 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0130557 0.8049303292344355
0.4481417815705967 InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(21)19(3,4)23-17/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1156.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c]c([C])[c][c]1;245.0788:[c]1[c]c([c]c([c]1)O[c]c2[C][C](C([C])([C])O[c]2)[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c(c2[C][C][O])[O])[O] 314.151809184 CNP0354719 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA HEGIMVHEUZBBLA 172.82069676265763 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0354719 0.688652542548143
0.4417132952770704 InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23) 1244.0;1439.0;1656.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[C]([C][C]=O)[C]([C])c([c]c([c][C])C(=O)[O])c([c])[C]=O;259.0945:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C([C][C]1)=O)C(=O)[O] 314.151809184 CNP0267645 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA WRYXIZJRAKUGEP 170.34162534806472 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0267645 0.6931801279872629
0.4352276646737053 InChI=1S/C19H22O4/c1-11(20)12-5-6-14-13(9-12)15(21)10-16-18(14,2)7-4-8-19(16,3)17(22)23/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,22,23) 1492.0;1244.0;1656.0;1144.0 2 95.0849:[C]([C][C])[C]([C])[C][C];106.0868:[C]1[C][C][C]([C])[C][C]1[C];245.0788:C([C])(c([c])[c]c([c][c])C([C][C][C]([C])C(=O)[O])=O)=O;259.0945:[c]1[c]c([c]c2c1[C]([C])[C]([C]C2=O)[C]([C])C(=O)[O])[C]=O 314.151809184 CNP0190028 C19H22O4 95.0849:[C7H12-H]+;106.0868:[C8H12-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA UUJPRXAWNIWAPI 167.8405168910703 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0190028 0.6866329732121248
0.4233404015225402 InChI=1S/C19H22O4/c1-11-5-13(20)8-14(6-11)22-15-7-12(2)16-10-18(19(3,4)21)23-17(16)9-15/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c][c][c]c1[C];245.0788:[c]1[c]c([c]c2c1[C][C](C([C])([C])[O])O2)O[c][c][c][O];259.0945:[c]1[c]c([c]c([c]1)O[c][c]c2[c][C][C](C([C])([C])[O])O2)[O] 314.151809184 CNP0355699 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GTXOYAYRVNKHRQ 163.25633129430335 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0355699 0.6830723574477371
0.4233404015225402 InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(23-17)19(3,4)21/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c]c([C])[c][c]1;245.0788:[c]1[c]c([c]c([c]1)O[c]c2[C][C](C([C])([C])[O])O[c]2)[O];259.0945:[c]1[c]c([c]c([c]1)Oc([c])c2[C][C](C([C])([C])[O])O[c]2)[O] 314.151809184 CNP0398361 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA NXECJMZOUKKGPN 163.25633129430335 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0398361 0.6756378328401896
0.4192852553849921 InChI=1S/C19H22O4/c1-11-7-12-5-6-19(22)14(8-13(12)9-15(11)20)16(23-4)10-17(21)18(19,2)3/h7-10,20,22H,5-6H2,1-4H3 1256.0;2284.0;1920.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[c]([C])[c]c([C])c([C])[c];245.0788:[C]1[C]c([c])c([C]=C(C(=[C][C]=O)O[C])[C]1[O])[c][c][O];259.0945:[C]1[C]c2[c][c]c([c]c2[C]=C(C(=[C][C]=O)O[C])[C]1[O])[O] 314.151809184 CNP0186484 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H8+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA LYYKCWBLUXKWEW 161.6925110709148 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0186484 0.6738141943847197
0.4146700691564177 InChI=1S/C19H22O4/c1-19(2,23)15-10-13-14(8-12(20)9-16(13)21)18(22)17(15)11-6-4-3-5-7-11/h3-9,15,17-18,20-23H,10H2,1-2H3 696.0;1244.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];245.0788:[c]([c])[C]1[C]([C]c2c([c]c([c]c2[O])[O])[C]1[O])[C]([C])[O];259.0945:[c]([c])[c][C]1[C]([C]c2c([c]c([c]c2[O])[O])[C]1[O])[C]([C])[O] 314.151809184 CNP0157711 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA WDXBOHJRAQAARY 159.9127178614615 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0157711 0.7191931082826272
0.3982578940859466 InChI=1S/C19H22O4/c1-10-8-11-12(20)9-13-18(2,3)14(21)6-7-19(13,4)15(11)17(23-5)16(10)22/h8-9,22H,6-7H2,1-5H3 1639.0;1920.0;1144.0 2 137.1322:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];245.0788:[C]([C][C]=O)C1([C])[C]=[C]C(c([c])c1c([c][O])O[C])=O;259.0945:[C]([C][C]=O)C1([C])[C]=[C]C(c2[c][c]c(c(c21)O[C])[O])=O 314.151809184 CNP0169697 C19H22O4 137.1322:[C10H14+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KSIDTNCNAIUBCC 153.58355229888224 137.1322_333.0;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0169697 0.7379388162990008
0.397835046260307 InChI=1S/C19H22O4/c1-13(2)23-15-10-8-14(9-11-15)17(12-19(20)21)16-6-4-5-7-18(16)22-3/h4-11,13,17H,12H2,1-3H3,(H,20,21) 1584.0;920.0 2 245.0788:[c]([c])c([c][C]([C]C(=O)[O])c1[c][c]c([c][c]1)[O])O[C];259.0945:[c]1[c][c]c([C]([C]C(=O)[O])c2[c][c]c([c][c]2)[O])c([c]1)[O] 314.15180918399994 CNP0213057 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA BFKNLMVGEGIXLT 153.42048592378217 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0213057 0.6784929100076278
0.3965419323741115 InChI=1S/C19H22O4/c1-6-13(14-9-7-8-10-16(14)20-2)15-11-18(22-4)19(23-5)12-17(15)21-3/h6-13H,1H2,2-5H3 1572.0;1672.0;1784.0;1684.0 2 91.0547:[C](=[C])[C][c][c][c][c];106.0868:[C](=[C])[C][c][c][c][c][c];245.0788:[C](=[C])[C]([c][c][O])c1[c]c(c([c]c1O[C])O[C])O[C];259.0945:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])O[C])O[C] 314.151809184 CNP0289217 C19H22O4 91.0547:[C7H7]+;106.0868:[C8H8+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA URKKNZURNAPUAP 152.92181150422113 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0289217 0.680625398901402
0.3965419323741115 InChI=1S/C19H22O4/c1-5-14(15-8-6-7-9-17(15)21-2)16-11-18(22-3)13(12-20)10-19(16)23-4/h5-11,14,20H,1,12H2,2-4H3 1572.0;1672.0;1784.0;1684.0 2 91.0547:[C](=[C])[C][c][c][c][c];106.0868:[C](=[C])[C][c][c][c][c][c];245.0788:[C](=[C])[C]([c][c][O])c1[c]c(c([c]c1O[C])[C][O])O[C];259.0945:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])O[C] 314.15180918399994 CNP0348559 C19H22O4 91.0547:[C7H7]+;106.0868:[C8H8+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA ODZKWRZHVWOWFV 152.92181150422113 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0348559 0.6726548425837887
0.3889802097283781 InChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2 612.0;1156.0;1244.0;1044.0;2120.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C][C]=[C][C][C][C]=[C];169.0459:[C]([C]=[C][C]O[C]=O)[C]([C][C][O])[O];197.0782:[C]([C]=[C][C]O[C]=O)[C]([C][C]([C]=[C])[O])[O];259.0945:[c]([c])c([c][c])[C]=[C][C]([C][C]([C][C]=[C][C]O[C]=O)[O])[O] 314.151809184 CNP0276575 C19H22O4 91.0547:[C7H6]+H+;95.0849:[C7H9+H]+H+;169.0459:[C8H11O4-2H]+;197.0782:[C10H13O4]+;259.0945:[C15H17O4-2H]+ UHFFFAOYSA JSKFCRSAYKODTM 150.00572059258684 91.0547_612.7;95.0849_392.9;169.0459_359.6;197.0782_559.4;259.0945_526.1 5 13 1103 1103_CNP0276575 0.639943219241985
0.385222971537672 InChI=1S/C19H22O4/c1-9-6-12(23-5)7-11-8-13-10(2)17(21)19(3,4)18(22)15(13)16(20)14(9)11/h6-8,10,17,20-21H,1-5H3 1784.0;1920.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;245.0788:[C]([C])(c1[c]c([c]c([c])O[C])[c]c(c1[C]=O)[O])[C][O];259.0945:[c]1[c]c([c]c2[c]c([C]([C])[C][O])c(c(c12)[O])[C]=O)O[C] 314.151809184 CNP0271350 C19H22O4 91.0547:[C7H4+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA OESBOFOLUGQCCR 148.55678512456285 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0271350 0.7156053739584769
0.371510166155115 InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3 1756.0;1672.0;1572.0 2 91.0547:c([C])([c])[c][c][c][c];245.0788:[C]1[C]C([c]c2[c][C]=C(C([C]2C1([C])[O])=O)[C]([C])[O])=O;259.0945:[C]1[C]C([c]c2c([c])[C]=C(C([C]2C1([C])[O])=O)[C]([C])[O])=O 314.151809184 CNP0321610 C19H22O4 91.0547:[C7H5+H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA HEGKIUDHOSDXSK 143.26860027270948 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0321610 0.6421655432643568
0.351720347835495 InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3 1629.0;1529.0 2 245.0788:[C]([C][N][C][c][c])n1[c]nc2c1c(n([C])c(n2)=O)=O;259.0945:[c]([c])[c][C][N][C][C]n1[c]nc2c1c(n([C])c(n2)=O)=O 314.149123816 CNP0212890 C15H18N6O2 245.0788:[C11H12N5O2-H]+;259.0945:[C12H13N5O2]+ UHFFFAOYSA CDHVRXOLGDSJGX 135.63688564253866 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0212890 0.6020783378118615
0.3511974070018342 InChI=1S/C19H22O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,16,18,20-21H,13-15H2,1-2H3 1385.0;348.0 2 91.0547:C(#C[C])[C]=[C][C]=[C];259.0945:C(#CC#C[C]=[C][C][O])[C]=[C][C]=[C][C]([C][C][O])O[C]=O 314.151809184 CNP0261160 C19H22O4 91.0547:[C7H4+2H]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA UJHAKGDWVZIMIT 135.43521955614483 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0261160 0.6026524015011544
0.3203267847085542 InChI=1S/C15H18N6O2/c1-22-7-6-16-13-12-14(18-9-17-12)21-15(20-13)19-10-4-3-5-11(8-10)23-2/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17,18,19,20,21) 1729.0;1277.0;1684.0 2 169.0459:c([c])([c])N=c1n[c]c2-c(n[c]n2)n1;197.0782:[c]1[c][c][c][c]c1N=c([n])nc2-[c]n[c]n2;259.0945:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c]O[C])n1)[O] 314.1491238159999 CNP0395975 C15H18N6O2 169.0459:[C8H5N5-2H]+;197.0782:[C10H6N5]+H+;259.0945:[C11H12N6O2-H]+ UHFFFAOYSA HNTXTHVZTXOVHL 123.53032098693822 169.0459_359.6;197.0782_559.4;259.0945_526.1 3 13 1103 1103_CNP0395975 0.5905599474853465
0.3040834013530261 InChI=1S/C15H18N6O2/c1-23-11-5-3-10(4-6-11)19-14-12-13(18-9-17-12)20-15(21-14)16-7-2-8-22/h3-6,9,22H,2,7-8H2,1H3,(H3,16,17,18,19,20,21) 2034.0;970.0;2550.0 2 169.0459:[c][c]c([c][c])[N]c(c1[c]n[c]n1)[n];197.0782:[c]1[c]c([c][c][c]1)[N]c(c2c(n[c]n2)[n])[n];259.0945:[c]([c][c][N]c1c([c]nc(=N[C][C][C][O])n1)[n])[c]O[C] 314.149123816 CNP0228597 C15H18N6O2 169.0459:[C9H7N4-2H]+;197.0782:[C10H7N5]+;259.0945:[C12H14N5O2-H]+ UHFFFAOYSA JXEDGMOPWWFEIS 117.26624799770036 169.0459_359.6;197.0782_559.4;259.0945_526.1 3 13 1103 1103_CNP0228597 0.5839630443096162
0.2565268957073148 InChI=1S/C14H22N2O6/c1-20-4-5-21-9-14(6-10(17)11(18)7-14)8-15-13(19)12-2-3-16-22-12/h2-3,10-11,17-18H,4-9H2,1H3,(H,15,19) 1667.0;1579.0 2 197.0782:[C]1([C][C]([C][C]1[O])[C][N]C(c([c])o)=O)[O];259.0945:[C]([C][O])O[C]C1([C][C]([C]([C]1)[O])[O])[C][N]C([c]o)=O 314.147786424 CNP0048299 C14H22N2O6 197.0782:[C9H12NO4-H]+;259.0945:[C11H17NO6]+ UHFFFAOYSA XNSYGDYPBZVWJL 98.92663143152134 197.0782_559.4;259.0945_526.1 2 13 1103 1103_CNP0048299 0.5626359425503893
0.2439099981622156 InChI=1S/C19H22O4/c20-16(9-6-14-4-2-1-3-5-14)13-17(21)10-7-15-8-11-18(22)19(23)12-15/h1-5,8,11-12,17,21-23H,6-7,9-10,13H2 348.0;1772.0;348.0;1572.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:[C]([C][c][c]c([c][O])[O])[C]([C]C([C])=O)[O] 314.15180918399994 CNP0101846 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA SYRQDRMPFUJWII 94.06107076657892 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0101846 0.8796008820550943
0.2439099981622156 InChI=1S/C19H22O4/c20-17-9-6-16(7-10-17)12-13-23-19(22)14-18(21)11-8-15-4-2-1-3-5-15/h1-7,9-10,18,20-21H,8,11-14H2 348.0;1772.0;348.0;1572.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:[c]([c][c][C][C]OC([C][C]([C])[O])=O)[c][O] 314.151809184 CNP0130377 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA FZXNISVITUGBSI 94.06107076657892 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0130377 0.6341148009479548
0.2110139907749672 InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2 1922.0;2022.0;1392.0 2 91.0547:[C](=[C])[c][c][c][C][C];95.0849:[C]([C])[c][c][c][C][C];259.0945:[c]1[c]c2[c]c3[C]=[C]c([c][c]n[c][c][c]n[c][c]c1n2)n3 314.153146576 CNP0085474 C20H18N4 91.0547:[C7H7]+;95.0849:[C7H9+H]+H+;259.0945:[C16H10N4]+H+ UHFFFAOYSA FWBFDXIBOYYUPH 81.37510585286508 91.0547_612.7;95.0849_392.9;259.0945_526.1 3 13 1103 1103_CNP0085474 0.5501671674805845
0.1948002236054885 InChI=1S/C19H22O4/c20-15-6-1-13-3-8-17(9-4-13)23-19-11-14(5-10-18(19)22)2-7-16(21)12-15/h3-5,8-11,15-16,20-22H,1-2,6-7,12H2 708.0;2120.0;808.0;1932.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C][C]c([c][c])[c][c];106.0868:[C][C]c1[c][c][c][c][c]1;197.0782:[C]([C][c][c]c(c([c])[O])[O])[C]([C][C][O])[O] 314.151809184 CNP0361675 C19H22O4 91.0547:[C7H6]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA WMZPWUBGSYJEET 75.12245400336244 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0361675 0.7823247199448766
0.1734526026340416 InChI=1S/C19H22O4/c20-15-2-1-3-17(21)14-6-9-16(10-7-14)23-19-12-13(4-8-15)5-11-18(19)22/h5-7,9-12,15,17,20-22H,1-4,8H2 1268.0;1920.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;259.0945:[C]([C]c1[c][c]c(c([c]1)Oc([c])[c][c][c][C][O])[O])[C][O] 314.151809184 CNP0301500 C19H22O4 91.0547:[C7H4+2H]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA RCIAYJYKHJYGJW 66.88999079142826 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0301500 0.7181620523535885
0.1636592141717535 InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2 2186.0;2020.0 2 91.0547:[c]([c])[c][c][c][C][C];259.0945:[C]1[C]c2[c][c]n[c][c][c]n[c][c]c3[c][c]c([c]c1n2)n3 314.15314657600004 CNP0085480 C20H18N4 91.0547:[C7H7]+;259.0945:[C16H12N4-H]+ UHFFFAOYSA BHPNXACHQYJJJS 63.11328375958595 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0085480 0.5329871194238563
0.1597299685784688 InChI=1S/C19H22O4/c1-14(5-4-11-19(2,3)21)10-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4-9,11,13,21H,10,12H2,1-3H3 1532.0;708.0;808.0;720.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C]=[C])=C([C])[C][C];106.0868:[C]([C]=[C][C]([C])[C])=[C][C];137.1322:[C]([C]=[C][C]([C])[C])=C([C])[C][C] 314.151809184 CNP0272978 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+ UHFFFAOYSA BLDDZZUZKLREEY 61.59801562546289 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0272978 0.5269510560398933
0.1559522716616465 InChI=1S/C19H22O4/c1-14(4-3-5-15(2)13-20)10-11-22-17-8-6-16-7-9-19(21)23-18(16)12-17/h5-10,12,20H,3-4,11,13H2,1-2H3 1532.0;960.0;796.0;720.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C][C]=[C][C])[C][C];106.0868:[C]([C][C]=[C][C])C([C])=[C];137.1322:[C]([C][C]=C([C])[C])C([C])=[C][C] 314.151809184 CNP0426163 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+ UHFFFAOYSA UMCTXEGQLBHWGF 60.141190486250736 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0426163 0.5311952117998409
0.147619523089788 InChI=1S/C19H22O4/c1-13(5-4-10-19(2,3)22)6-7-14-11-15-8-9-18(21)23-17(15)12-16(14)20/h4,6,8-12,20,22H,5,7H2,1-3H3 1772.0;696.0;1172.0;808.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=[C])C([C])=[C][C];106.0868:[C]([C]=[C][C]([C])[C])[C][C];137.1322:[C]([C]=[C][C]([C])[C])C([C])=[C][C] 314.151809184 CNP0217956 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+ UHFFFAOYSA WDFBLGQBHCHFQS 56.92776234060979 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0217956 0.5549000157462731
0.1413699572547314 InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21) 2034.0 2 259.0945:[C]([C][c][c]c([c]O[C])O[C])[N]c1[c]-c([n])nc(=[N])n1 314.14912381600004 CNP0393949 C15H18N6O2 259.0945:[C12H15N5O2-2H]+ UHFFFAOYSA HJTKPCKUPKRWOL 54.517689532193394 259.0945_526.1 1 13 1103 1103_CNP0393949 0.5230522853336879
0.1207779552098005 InChI=1S/C19H22O4/c1-12(7-14-3-5-16(20)17(21)9-14)13(2)8-15-4-6-18-19(10-15)23-11-22-18/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3 1168.0;1572.0;1772.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C])[C]([C])[C][c][c];106.0868:[c][c][c][C][C]([C])[C][C];137.1322:[c][c]c([C][C]([C])[C]([C])[C])[c] 314.151809184 CNP0274422 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+ UHFFFAOYSA QCBADAYUZALFHP 46.57662202299838 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0274422 0.633674003786411
0.1019917972954513 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,21-23H,1-4,7,11H2 808.0;1572.0;908.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C]([C])c1[c][c][c][c][c]1 314.151809184 CNP0130806 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA NORHBOUZICGKOK 39.33195742405674 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0130806 0.9803976181871318
0.1019917972954513 InChI=1S/C19H22O4/c20-16(9-5-14-6-10-17(21)11-7-14)4-2-1-3-15-8-12-18(22)19(23)13-15/h6-8,10-13,21-23H,1-5,9H2 808.0;1572.0;908.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C][C]c1[c][c][c][c][c]1 314.15180918399994 CNP0238704 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA XAUMQAAPZJIOPX 39.33195742405674 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0238704 1.0
0.1008294053765833 InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2 808.0;1772.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C] 314.151809184 CNP0186182 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA ZBFSUZGUYFFWGY 38.883694419821744 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0186182 0.6949156796680241
0.1008294053765833 InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2 808.0;1772.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C] 314.15180918399994 CNP0295630 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA MRIKNBIACKXKEJ 38.883694419821744 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0295630 0.5866355385187879
0.0888742920274127 InChI=1S/C19H22O4/c1-12-15-10-13(4-3-9-20)5-8-17(15)23-19(12)14-6-7-16(21)18(11-14)22-2/h5-8,10-12,19-21H,3-4,9H2,1-2H3 1156.0;1784.0;1256.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C])c([c][c])[c];106.0868:[C]([C])c1[c][c][c][c][c]1 314.15180918399994 CNP0195767 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA PWLPJBYQUVXKJS 34.27334317866052 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0195767 0.526907685608129
0.0848029133494632 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2 1172.0;1772.0;1572.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C]=[C]c([c])[c])[C];106.0868:[C]([C]=[C]c([c])[c][c])[C] 314.15180918399994 CNP0332988 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+ UHFFFAOYSA RECNHCLFPNYLCU 32.70326306374266 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0332988 0.8068590232516426
0.0788570679450393 InChI=1S/C19H22O4/c1-12(10-14-4-9-17(21)18(11-14)23-3)13(2)19(22)15-5-7-16(20)8-6-15/h4-9,11-13,20-21H,10H2,1-3H3 1772.0;1572.0;1772.0 2 91.0547:[c][c]c([C][C][C])[c];95.0849:[C]([C])([C][c][c])[C][C];106.0868:[C]([C])([C]c([c])[c])[C][C] 314.151809184 CNP0130698 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+ UHFFFAOYSA XCEBPBXELZPDPH 30.4103165278622 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0130698 0.6407413533455031
0.0637143192266085 InChI=1S/C19H22O4/c1-23-13-16(19(22)15-7-11-18(21)12-8-15)4-2-3-14-5-9-17(20)10-6-14/h2-3,5-12,16,19-22H,4,13H2,1H3 1172.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;106.0868:[C](=[C][C])c([c][c])[c][c] 314.151809184 CNP0286906 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H8+H]+H+ UHFFFAOYSA YGBAZUOFIQLSHX 24.57069056116625 91.0547_612.7;106.0868_666.0 2 13 1103 1103_CNP0286906 0.5622122969634862
0.029260741419956 InChI=1S/C19H22O4/c1-22-16-8-3-14(4-9-16)5-12-18(19(21)13-20)15-6-10-17(23-2)11-7-15/h3-12,18-21H,13H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([c][c][c]1)[C] 314.151809184 CNP0134435 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA GNGDIGOWXGOJPI 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0134435 0.5205691584376604
0.029260741419956 InChI=1S/C19H22O4/c1-19(2,23)10-9-16-17(21)11-14(12-18(16)22)4-3-13-5-7-15(20)8-6-13/h3-8,11-12,20-23H,9-10H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0225977 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA RHZCTGOFHBOAFB 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0225977 0.6203047144148509
0.029260741419956 InChI=1S/C19H22O4/c1-22-17-9-4-14(5-10-17)3-6-16(13-20)19(21)15-7-11-18(23-2)12-8-15/h3-12,16,19-21H,13H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0306773 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA IXBNQJYUCZMUCY 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0306773 0.5241686636528066
0.028324103534902 InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2 1256.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0248140 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA YWQBDYGHWGZJOM 10.922863052233184 91.0547_612.7 1 13 1103 1103_CNP0248140 0.5821781849430426
0.0232022299294729 InChI=1S/C19H22O4/c1-21-15-7-3-13(4-8-15)17-11-19(23-12-18(17)20)14-5-9-16(22-2)10-6-14/h3-10,17-20H,11-12H2,1-2H3 1920.0 2 91.0547:[c][c]c([c][c])[C][C] 314.151809184 CNP0206554 C19H22O4 91.0547:[C7H7]+ UHFFFAOYSA CQBIMVPSOQULCH 8.94767171408502 91.0547_612.7 1 13 1103 1103_CNP0206554 0.5092017322489738
0.0 InChI=1S/C14H24N2O6/c17-11(15-9-3-7-13(19)20)5-1-2-6-12(18)16-10-4-8-14(21)22/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2 2 314.14888358381995 CNP0057352 C14H22N2O6-2 UHFFFAOYSA NHUOVGCDWFKXOD 0.0 0 13 1103 1103_CNP0057352 0.4479184210636677
1.0 InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3 1144.0;1044.0;1244.0;1044.0;796.0;796.0;896.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C])[C][C][C][C]=[C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]=[C][C][O];169.0449:[C]([C])[C]=C1[C]([C](O[C])OC1=O)[O];197.0796:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];238.1157:[C]([C])[C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O] 312.230059504 CNP0175525 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA HIEAMEODUHHHLB 187.3247941431565 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 7 15 1107 1107_CNP0175525 1.0
0.9393963573183464 InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20) 942.0;1056.0;1042.0;796.0;796.0;896.0 2 85.0651:[C]([C])C(=[C])[C][O];95.0857:[C]([C])[C]=[C][C][C][C];153.1275:[C]([C])[C]([C][C][C])[C][C]([C][C])[O];169.0449:[C]([C])[C]1[C]=[C][C]([C]C(=O)[O])OO1;197.0796:[C]([C])C1([C])[C]=C([C])[C]([C]C(=O)[O])OO1;238.1157:[C]([C])C1=[C]C([C][C])([C][C][C])OO[C]1[C]C(=O)[O] 312.230059504 CNP0240631 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;153.1275:[C10H19O-2H]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA CRQZQZVUKMYCRH 175.97222925349033 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 6 15 1107 1107_CNP0240631 0.8539990490727406
0.8707342122566252 InChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3 1044.0;1244.0;796.0;1244.0;1244.0;896.0 2 85.0651:[C]([C])[C]([C][C])[O];95.0857:[C]([C])[C][C]([C])[C][C];153.1275:[C]([C])C1([C][C]([C][C])[C]([C])[C]1)[O];169.0449:[C]([C])C1([C]([C]C(=O)O1)[O])[C][C][O];197.0796:[C]([C])C1([C]([C]C(=O)O1)[O])[C]C([C])([C])[O];238.1157:[C]([C])C1([C]([C]C(=O)O1)[O])[C]2[C]([C])[C][C]C2([C])[O] 312.230059504 CNP0216636 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H18O-H]+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA UBWSIOKTVLUARI 163.11010706437585 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 6 15 1107 1107_CNP0216636 0.9557208049512287
0.7960335165858577 InChI=1S/C18H32O4/c1-6-9-10-13(4)12-17(7-2)16(22-17)18(8-3)14(21-18)11-15(19)20-5/h13-14,16H,6-12H2,1-5H3 696.0;1256.0;796.0;796.0;896.0 2 85.0651:[C]([C])C1([C])[C]O1;95.0857:[C]([C])[C][C][C]([C])[C];153.1275:[C]([C])C1([C][C]([C])[C][C][C])[C]O1;197.0796:[C]([C])C1([C]([C]C(=O)O[C])O1)[C]2[C]([C])O2;238.1157:[C]([C])C1([C]([C]C(=O)O[C])O1)[C]2C([C])([C][C][C])O2 312.230059504 CNP0436422 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H18O-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA YZQCELNTSCPAPG 149.11681462549876 85.0651_292.6;95.0857_399.6;153.1275_371.1;197.0796_471.0;238.1157_371.1 5 15 1107 1107_CNP0436422 0.8680529558421166
0.7906749445027919 InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3 942.0;1056.0;842.0;796.0;896.0 2 85.0651:[C]([C])C(=[C])[C][O];95.0857:[C]([C])[C]=[C][C][C][C];153.1275:[C]([C])[C]=[C]C([C][C])([C][C][C])[O];197.0796:[C]([C])[C]1[C]=C([C])[C]([C]C(=O)O[C])OO1;238.1157:[C]([C])C1([C][C][C])[C]=C([C])[C]([C]C(=O)O[C])OO1 312.230059504 CNP0316324 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;153.1275:[C10H17O]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA NADAFJAMWAJIRR 148.1130212131372 85.0651_292.6;95.0857_399.6;153.1275_371.1;197.0796_471.0;238.1157_371.1 5 15 1107 1107_CNP0316324 0.8007100686000254
0.7739114884478753 InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h14,17,20H,4-13H2,1-3H3 1160.0;796.0;796.0;896.0 2 95.0857:[C]([C])[C][C][C][C][C];169.0449:[C]([C])[C]=C([C]([C]=O)[O])C(=O)O[C];197.0796:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];238.1157:[C]([C])[C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C] 312.230059504 CNP0140149 C18H32O4 95.0857:[C7H13-2H]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA HOFXBPAZADPVMC 144.9728102585221 95.0857_399.6;169.0449_342.5;197.0796_471.0;238.1157_371.1 4 15 1107 1107_CNP0140149 0.886327343660208
0.7572034027012956 InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3 1168.0;796.0;796.0;896.0 2 85.0651:[C]([C][C][C]=O)[C];169.0449:[C]1[C][C]C(=O)O[C]1[C]([C])O[C]=O;197.0796:[C]([C])[C][C]([C]1[C][C][C]C(=O)O1)O[C]=O;238.1157:[C]([C])[C][C][C][C][C]([C]1[C][C][C]C(=O)O1)O[C]=O 312.230059504 CNP0280482 C18H32O4 85.0651:[C5H7O+H]+H+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA SPOXUSGCKOQPRB 141.84297153551785 85.0651_292.6;169.0449_342.5;197.0796_471.0;238.1157_371.1 4 15 1107 1107_CNP0280482 0.8339085730158278
0.5610934476197919 InChI=1S/C18H32O4/c1-2-3-5-9-17-10-7-4-6-8-15(19)11-12-16(20)13-14-18(21)22-17/h13-17,19-20H,2-12H2,1H3 696.0;1156.0;1056.0;1244.0;1244.0 2 85.0651:[C]([C])[C]([C]=[C])[O];95.0857:[C]([C][C])[C][C][C][C];153.1275:[C]([C][C])[C][C][C][C][C]([C]=[C])[O];169.0449:[C]([C][C][O])[C]([C]=[C]C(=O)O[C])[O];197.0796:[C]([C])[C]OC([C]=[C][C]([C][C][C][O])[O])=O 312.230059504 CNP0435071 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;153.1275:[C10H16O]+H+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+ UHFFFAOYSA VRPUHTPIOQTOFJ 105.10671457045147 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0 5 15 1107 1107_CNP0435071 0.8966205009999587
0.5591199462559948 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3 696.0;1256.0;1056.0;1244.0;1244.0 2 85.0651:[C]=[C][C]([C][C])[O];95.0857:[C]([C])[C][C][C][C][C];153.1275:[C]([C])[C][C][C][C][C][C]([C]=[C])[O];169.0449:[C](=[C][C][O])[C]([C]C(=O)O[C][C])[O];197.0796:[C]([C])[C][C]OC([C][C]([C]=[C][C][O])[O])=O 312.230059504 CNP0241613 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+ UHFFFAOYSA XPIVIEHYRXZHSQ 104.73702883373696 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0 5 15 1107 1107_CNP0241613 0.9217327765053756
0.3749796175359058 InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22) 696.0;1072.0;1072.0;348.0 2 85.0651:[C]([C])[C]([C]=[C])[O];95.0857:[C]([C])[C][C][C][C][C];121.1026:[C]([C])[C][C][C][C][C]=[C][C];153.1275:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O] 312.230059504 CNP0143966 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H14-H]+;153.1275:[C10H17O]+ UHFFFAOYSA HIEIDLBUOKMENO 70.24297966279312 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0143966 0.6165218027972134
0.3587330000765146 InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22) 696.0;348.0;708.0;808.0 2 85.0651:[C]([C])=[C][C][C][O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C]=[C][C][C]=[C][C][C];153.1275:[C]([C])[C]=[C][C][C]=[C][C][C][C][O] 312.230059504 CNP0084951 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H11]+;121.1026:[C9H12]+H+;153.1275:[C10H15O+H]+H+ UHFFFAOYSA QRHSEDZBZMZPOA 67.19958539169005 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0084951 0.6597868501744826
0.3514128534940662 InChI=1S/C16H29N3O3/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/p+1 405.0;448.0;918.0 2 91.0537:C([C]O[C])(=[N+])[O];105.0702:C([C]O[C])(=[N+][C])[O];153.1275:[C]1[C][C]2[C][C]([C][N+])N1[C][C]2[C] 312.22816824009 CNP0060891 C16H30N3O3+ 91.0537:[C3H7NO2+H]+H+;105.0702:[C4H9NO2+H]+H+;153.1275:[C9H16N2]+H+ UHFFFAOYSA IVQNNBUAHNOOPB 65.82834044003518 91.0537_856.3;105.0702_399.6;153.1275_371.1 3 15 1107 1107_CNP0060891 0.48378436483711224
0.3404631067552653 InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22) 796.0;696.0;696.0;708.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C][C][C][C][C])=[C];121.1026:[C]([C][C][C][C][C])=[C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]([C]=[C])[O] 312.230059504 CNP0189742 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H11]+;121.1026:[C9H13]+;153.1275:[C10H17O]+ UHFFFAOYSA QUEOJKXOXRGXOG 63.77718138626959 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0189742 0.6111433390673329
0.3392593901578521 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)22-21/h6-7,11,14,17,19,21H,2-5,8-10,12-13,15-16H2,1H3 696.0;696.0;796.0;696.0 2 85.0651:[C]([C])=[C][C]([C])[O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C];153.1275:[C]([C])[C][C][C]=[C][C][C]=[C][C][O] 312.230059504 CNP0353729 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA TZTWGGYPSZSNBQ 63.55169542245247 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0353729 0.5878029336760162
0.3365443493550698 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,14,16-17,19-20H,2-7,9-10,12-13,15H2,1H3,(H,21,22) 796.0;696.0;796.0;696.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C][C][C]=C=[C])[C];121.1026:[C]([C][C][C]=C=[C])[C][C][C];153.1275:[C]([C][C][C]=C=[C][C][O])[C][C][C] 312.230059504 CNP0072186 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA FIFLDFYODFCEFA 63.043100962981 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0072186 0.5579012437575402
0.3365443493550698 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22) 796.0;696.0;796.0;696.0 2 85.0651:[C]([C][C])[C][C][O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C];153.1275:[C]([C])[C][C][C]=[C][C][C]=[C][C][O] 312.230059504 CNP0425367 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA NMONGVDUESEHOK 63.043100962981 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0425367 0.6334549999802352
0.3362522174861008 InChI=1S/C18H32O4/c1-2-3-13-16(19)17(20)14-11-9-7-5-4-6-8-10-12-15-18(21)22/h7,9,11,14,16-17,19-20H,2-6,8,10,12-13,15H2,1H3,(H,21,22) 808.0;696.0;796.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C])[C]=[C][C]=[C];121.1026:[C]([C][C][C][C])[C]=[C][C]=[C];153.1275:[C]([C][C][C][C])[C]=[C][C]=[C][C][O] 312.230059504 CNP0089932 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA LYIOPCJWYKFJQZ 62.988377420763726 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0089932 0.608982108965941
0.3307896977093263 InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22) 808.0;696.0;896.0;708.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C][C][C][C]=[C];121.1026:[C][C][C][C][C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.23005950399994 CNP0323144 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YDPSQMGOAILWPE 61.965112028076526 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0323144 0.6543010800836294
0.3279230513076128 InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3 842.0;796.0;1256.0;594.0 2 85.0651:[C]([C])[C]([C])[C][O];95.0857:[C]([C])[C]([C]=[C][C])[C];121.1026:[C]([C])[C]([C]=[C][C])[C][C][C];153.1275:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[O] 312.230059504 CNP0177021 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA CWUVZQMWRPJSFS 61.42811808099432 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0177021 0.5814212164937416
0.3257596716228109 InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21) 696.0;708.0;1168.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C]=[C])[C][C][C];121.1026:[C]([C][C]=[C][C][C])[C][C][C];153.1275:[C]([C])=[C][C][C]1[C]([C][C][C][C])O1 312.23005950399994 CNP0242962 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H11]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA JGMIHDBBTJHADQ 61.02286342688532 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0242962 0.7668907714612212
0.321783830427847 InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21) 696.0;796.0;896.0;796.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C])[C][C]=[C];121.1026:[C]([C][C][C][C][C])[C][C]=[C];153.1275:[C]([C][C][C][C][C])[C][C]=[C][C][O] 312.230059504 CNP0223876 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA UZCLYICSWADYGM 60.278089793492825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0223876 0.7781700808687013
0.321783830427847 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22) 696.0;796.0;896.0;796.0 2 85.0651:[C]([C])=[C][C][C][O];95.0857:[C]([C][C][C]=[C][C])[C];121.1026:[C]([C][C][C]=[C])[C][C][C][C];153.1275:[C]([C][C][C]=[C][C][C][O])[C][C][C] 312.230059504 CNP0386665 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA RGRKFKRAFZJQMS 60.278089793492825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0386665 0.644435980625032
0.3189516417945919 InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21) 696.0;896.0;1168.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C]=[C][C];153.1275:[C]([C][C][C])[C][C][C]1[C]([C]=[C])O1 312.230059504 CNP0243508 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA BWLQUNFALXKBSJ 59.74755064079373 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0243508 0.7409149101439855
0.3177852963289804 InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22) 808.0;796.0;896.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C](=[C])[C][C][C][C][C];121.1026:[C](=[C])[C][C][C][C][C][C][C];153.1275:[C](=[C])[C][C][C][C][C][C][C][C]=O 312.23005950399994 CNP0104386 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H15O+H]+H+ UHFFFAOYSA SBLKVIQSIHEQOF 59.52906521654825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0104386 0.6200835436613663
0.3164631466746072 InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21) 696.0;896.0;1268.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C][C][C][C])[C][C][C]([C]=[C])[O] 312.230059504 CNP0045695 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA WCCLYKMJXGYGEN 59.281393804716345 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0045695 0.7396376952336199
0.315931289640022 InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22) 696.0;896.0;1291.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C][C][C][C])[C][C][C]([C]=[C])[O] 312.230059504 CNP0086453 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YTQIAEGEKPKZHB 59.18176379519908 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0086453 0.642335154582038
0.3134004868170333 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h8-11,17,19-20H,2-7,12-16H2,1H3 1072.0;696.0;796.0;908.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C][C]=[C][C]=[C];121.1026:[C]([C])[C][C][C][C]=[C][C]=[C];153.1275:[C]([C])[C]=[C][C]=[C][C][C][C][C]=O 312.230059504 CNP0077733 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H14O+2H]+H+ UHFFFAOYSA BBTHDALVDNNXRG 58.7076816773658 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0077733 0.6604843491878494
0.3122334834736862 InChI=1S/C18H32O4/c1-2-3-6-12-16(19)17-13-9-11-15(22-17)10-7-4-5-8-14-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21) 796.0;1056.0;1156.0;696.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C])[C][C][C]=[C][C];121.1026:[C]([C][C][C][C][C]=[C])[C][C];153.1275:[C]([C][C][C][C]1[C]=[C][C][C]O1)[C] 312.230059504 CNP0353732 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H11]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA ADGNIITUSSHJDU 58.48907301630892 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0353732 0.7581608983222587
0.311454841324794 InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3 796.0;808.0;348.0 2 85.0651:[C]([C])[C][C]([C])[O];95.0857:[C]([C])=[C][C][C][C][C];153.1275:[C]([C])=[C][C]1[C]([C][C])[C][C]([C])O1 312.230059504 CNP0329846 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H12-H]+;153.1275:[C10H17O]+ UHFFFAOYSA BMDDBWUMPTVTHL 58.34321403605652 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0329846 0.7685471282030227
0.3033718610419291 InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20) 842.0;796.0;1256.0;842.0 2 85.0651:[C]([C])C([C])([C])[O];95.0857:[C]([C])[C]([C]=[C][C])[C];121.1026:[C]([C])[C]([C]=[C])[C][C][C][C];153.1275:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[O] 312.230059504 CNP0257255 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YVVXYLLLKHONAG 56.82907141850565 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0257255 0.5416600759042225
0.2952710757693414 InChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3 796.0;1492.0;1144.0;796.0 2 85.0651:[C]([C])[C]([C])[C][O];95.0857:[C]([C])[C]([C])[C][C][C];121.1026:[C]1[C][C][C]([C])[C]([C])[C]1[C];153.1275:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O] 312.230059504 CNP0396731 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H12-H]+;121.1026:[C9H14-H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA LMYKUXLTKAEJLC 55.31159348492025 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0396731 0.6191467622248791
0.2703458809955353 InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h15-17H,1-14H2,(H,20,21) 348.0;896.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C][C])[C][C];153.1275:[C]([C][C][C][C])[C][C][C]1[C]([C])O1 312.23005950399994 CNP0278725 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA IFXZTEDNTDVDPL 50.642486504938944 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0278725 0.586185372281321
0.2588488227757755 InChI=1S/C18H32O4/c1-15(19)9-5-4-7-11-16(20)10-6-2-3-8-12-17-13-14-18(21)22-17/h7,11,15-17,19-20H,2-6,8-10,12-14H2,1H3 696.0;708.0;708.0 2 85.0651:[C]([C])=[C][C]([C])[O];95.0857:[C]([C][C]=[C])[C][C][C];153.1275:[C]([C][C]=[C][C]([C][C])[O])[C][C][C] 312.230059504 CNP0106201 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H10]+H+;153.1275:[C10H17O]+ UHFFFAOYSA LLUBGDHCSCOLNX 48.48880244067054 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0106201 0.7873497238223298
0.253246542954273 InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20) 696.0;896.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];153.1275:[C]([C][C][C][C])[C][C][C]1[C]([C])O1 312.230059504 CNP0024438 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA LAIUZQCFIABNDP 47.43935652637524 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0024438 0.5794283433380891
0.253246542954273 InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22) 696.0;896.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C])[C][C][C];153.1275:[C]([C][C][C][C]C([C]=[C])=O)[C][C] 312.230059504 CNP0130823 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA CZGIUGHMJZYXNX 47.43935652637524 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0130823 0.6101623395836842
0.2346829147598526 InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22) 696.0;796.0;972.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C][C][C]=[C])[C][C];153.1275:[C]([C])[C][C][C][C]=[C][C][C]([C])[O] 312.230059504 CNP0272510 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA GJGSSMGEAZMVTN 43.961928696305336 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0272510 0.6120190003301569
0.2274715543326073 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h14-15,19-20H,2-13H2,1H3,(H,21,22) 1060.0;796.0;960.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C])[C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]=[C][C][O] 312.230059504 CNP0075031 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H12-H]+;153.1275:[C10H17O]+ UHFFFAOYSA YJNRBSIIJBOEIF 42.61106208877951 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0075031 0.4761377107402582
0.2021894956761076 InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-17-13-15(18(20)22-17)12-16(19)14-21-2/h3,15-17,19H,1,4-14H2,2H3 1056.0;1160.0;1256.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C])[C][C][C][C][C];153.1275:[C]([C])[C][C][C][C][C][C][C]([C])[O] 312.230059504 CNP0158330 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H19O-2H]+ UHFFFAOYSA IYLBDUAAFVBTME 37.87510565543549 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0158330 0.6739801662007989
0.1855747952659552 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20) 808.0;696.0;796.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C] 312.230059504 CNP0205153 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+ UHFFFAOYSA RGJSGXNKRWWCOQ 34.762760321353475 85.0651_292.6;95.0857_399.6;121.1026_285.4 3 15 1107 1107_CNP0205153 0.499444074289769
0.1845183919186556 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)22-18-15(19)13-14-16(18)20/h13-16,18-20H,2-12H2,1H3 708.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.230059504 CNP0188696 C18H32O4 85.0651:[C5H8O]+H+;153.1275:[C10H18O-H]+ UHFFFAOYSA AWNCKJSXTDLUET 34.564869781788445 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0188696 0.6194348753067869
0.1845183919186556 InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2 708.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.23115666381995 CNP0251205 C18H32O4-2 85.0651:[C5H8O]+H+;153.1275:[C10H18O-H]+ UHFFFAOYSA BNJOQKFENDDGSC 34.564869781788445 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0251205 0.47574874385302646
0.1513827536834524 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3 1044.0;1244.0 2 85.0651:[C]([C])[C][C][C][O];153.1275:[C]([C])[C][C][C][C][C][C][C][C][O] 312.23005950399994 CNP0073463 C18H32O4 85.0651:[C5H9O]+;153.1275:[C10H19O-2H]+ UHFFFAOYSA LGOYOMBWODTOJH 28.357743170576896 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0073463 0.5425253162793512
0.1100008464065721 InChI=1S/C18H32O4/c1-2-3-4-5-6-9-12-16(19)15-17(20)13-10-7-8-11-14-18(21)22/h15,19H,2-14H2,1H3,(H,21,22) 696.0;1172.0 2 85.0651:[C]([C])[C]C(=[C])[O];121.1026:[C]([C])[C][C][C][C][C][C][C] 312.230059504 CNP0333591 C18H32O4 85.0651:[C5H8O]+H+;121.1026:[C9H15-2H]+ UHFFFAOYSA CNVWOSPGSZAQEZ 20.60588590868411 85.0651_292.6;121.1026_285.4 2 15 1107 1107_CNP0333591 0.5211820478403467
0.0416861995124443 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-16,19-20,22H,2-12H2,1H3 796.0 2 85.0651:[C]([C])[C][C][C][O] 312.230059504 CNP0138919 C18H32O4 85.0651:[C5H10O-H]+ UHFFFAOYSA BBWLIRJDGKYFLE 7.808858742279187 85.0651_292.6 1 15 1107 1107_CNP0138919 0.47446936756352776
1.0 InChI=1S/C22H32O8/c1-12(2)6-15(24)9-26-17-10-27-21(30-19(25)7-13(3)4)20-16(17)8-18(29-14(5)23)22(20)11-28-22/h10,12-13,16,18,20-21H,6-9,11H2,1-5H3 708.0;808.0;360.0;460.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C]C32[C]O3)C(=[C]O1)O[C];282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C]C32[C]O3)C(=[C]O1)O[C];309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C(=[C]O1)[O];365.1936:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;366.1955:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;367.2003:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C(=[C]O1)O[C][C]=O;383.2048:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)[O])OC([C][C]([C])[C])=O)=O 424.209717984 CNP0293056 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PVKOJQHHDYMUEI 424.24831221122776 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0293056 0.9425724430019204
0.9894195973132998 InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3 720.0;820.0;348.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)OC([C])=O)[O];365.1936:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;367.2003:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C([C]O[C]=O)=[C]O1;383.2048:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)[O])OC([C][C]([C])[C])=O 424.209717984 CNP0163971 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PHHROXLDZHUIGO 419.75959422888 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0163971 0.9431554457287887
0.9893303478045372 InChI=1S/C22H32O8/c1-6-14(4)22(27)30-20-17(28-15(5)23)11-16(21(25)26)12-18(20)29-19(24)10-8-7-9-13(2)3/h6,12-13,17-18,20H,7-11H2,1-5H3,(H,25,26) 820.0;720.0;708.0;708.0;360.0;360.0;460.0;348.0;460.0 2 281.1356:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1)[O])C(=O)[O];282.1396:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1)[O])C(=O)[O];309.1322:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C])=O)C(=O)[O];327.1385:[C]([C][C][C][C])[C]C(=O)O[C]1[C]=C([C][C]([C]1[O])OC([C])=O)C(=O)[O];365.1936:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];366.1955:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];367.2003:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];369.1521:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1O[C]=O)OC([C])=O)C(=O)[O];383.2048:[C]([C])=C([C])C(=O)O[C]1[C]([C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O])[O] 424.209717984 CNP0225437 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H20O6]+H+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA RDYSWCHNPYLMIQ 419.7217302754218 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0225437 0.9863260189246672
0.9873731158680544 InChI=1S/C22H32O8/c1-7-11(2)18(25)30-22(6)15-13(28-12(3)23)10-20(4)14(24)8-9-21(5,27)17(20)16(15)29-19(22)26/h7,13-17,24,27H,8-10H2,1-6H3 820.0;720.0;808.0;708.0;360.0;360.0;460.0;348.0;460.0 2 281.1356:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)[O])[O];282.1396:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)[O])[O];309.1322:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)O[C]=O)[O];327.1385:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC(C3([C])[O])=O)O[C]=O)[O];365.1936:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];366.1955:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];367.2003:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];369.1521:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC(C3([C])O[C]=O)=O)OC([C])=O)[O];383.2048:[C]([C])=C([C])C(=O)OC1([C])[C]2[C]([C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O])[O] 424.209717984 CNP0118847 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H22O6-H]+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA UICBIINJYIMSMA 418.8913779297632 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0118847 0.958669759457287
0.9784456474962292 InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3 720.0;708.0;696.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1([C])=[C][C]2C([C][C]1[O])([C])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];282.1396:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]OC([C])=O)[C]([C]=C1[C])[O];309.1322:C1([C])=[C][C]2[C]([C][C]1OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];327.1385:[C]1=[C][C]2C([C][C]1[O])([C]OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];365.1936:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];369.1521:C1([C])=[C][C]2C([C][C]1O[C]=O)([C]OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];383.2048:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C][O])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O] 424.209717984 CNP0112706 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H22O5]+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PNKLMTPXERFKEN 415.1039145406972 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0112706 0.9795541300877904
0.9767992842640202 InChI=1S/C22H32O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3 720.0;820.0;696.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])[C]C(=O)O[C]1[C][C]2C([C]OC([C])=O)=[C]O[C]([C]2C31[C]O3)[O];365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)O[C]=O)C([C]OC([C])=O)=[C]O1;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C][O])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O 424.209717984 CNP0135028 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA KQEOKUJOWVGWDX 414.40544771814587 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0135028 0.9353175478978751
0.9765370466269344 InChI=1S/C22H32O8/c1-9(2)7-15(24)29-13-8-14(28-12(5)23)22(6)17(13)11(4)18(25)19-16(20(22)26)10(3)21(27)30-19/h9,11,13-14,16-20,25-26H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])OC([C])=O)[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)[O])[O])OC1=O;365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)O[C]=O)[O])OC1=O;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0150288 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA JZZXHIGYDDCVDC 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0150288 0.9768894590026715
0.9765370466269344 InChI=1S/C22H32O8/c1-7-11(2)18(24)29-17-16-12(3)19(25)30-22(16,27)10-21(26)9-8-15(28-14(5)23)13(4)20(17,21)6/h11,13,15,17,26-27H,7-10H2,1-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]1[C][C]([C]([C])C2([C])[C]C3=C([C])C(=O)OC3([C]C12[O])[O])[O];282.1396:[C]1[C][C]([C]([C])C2([C])[C]C3=C([C])C(=O)OC3([C]C12[O])[O])[O];309.1322:[C]1[C][C]([C]([C])C2([C])[C]C3=[C]C(=O)OC3([C]C12[O])[O])OC([C])=O;327.1385:[C]1[C][C]([C]([C])C2([C])[C](C3=[C]C(=O)OC3([C]C12[O])[O])[O])OC([C])=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];369.1521:[C]1[C][C]([C]([C])C2([C])[C](C3=C([C])C(=O)OC3([C]C12[O])[O])O[C]=O)OC([C])=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C]([C]([C])C13[C])[O])[O])[O] 424.2097179839999 CNP0228144 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PYWWYMODOVTHRW 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0228144 1.0
0.9765370466269344 InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2OC([C])=O)[O])[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])[O])[O])OC1=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])O[C]=O)[O])OC1=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0253248 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA MFFGHSQBNUURJR 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0253248 0.9732686792237075
0.9765370466269344 InChI=1S/C22H32O8/c1-9(2)7-15(25)29-13-8-14(24)22(6)17(13)11(4)18(26)19-16(10(3)21(27)30-19)20(22)28-12(5)23/h9,11,13-14,16-20,24,26H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2OC([C])=O)[O])[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])[O])[O])OC1=O;365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])O[C]=O)[O])OC1=O;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0260700 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA AMXZJSUHONLORI 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0260700 0.9732686792237075
0.9765370466269344 InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(28-12(5)23)22(6)16(13)11(4)17(24)18-15(19(22)25)10(3)21(27)30-18/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])OC([C])=O)[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)[O])[O])OC1=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)O[C]=O)[O])OC1=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0266522 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA WZXOOHRYBWQIBX 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0266522 0.9768894590026715
0.957642096644704 InChI=1S/C21H32N2O5S/c1-19(2,3)17(28)23-18-22-16-11(8-15(26)27)20(4)7-6-14(25)21(5,10-24)13(20)9-12(16)29-18/h11,13-14,24-25H,6-10H2,1-5H3,(H,26,27)(H,22,23,28) 1734.0;753.0;853.0;696.0;1509.0;348.0;348.0;448.0;448.0;1592.0 2 84.9592:N(=[C][O])[c]s;281.1356:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C])C12[C])n[c]s3)[O];282.1396:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C])C12[C])n[c]s3)[O];309.1322:[C]1([C]C(=O)[O])c2c([C][C][C]1[C])sc(n2)N=C(C([C])([C])[C])[O];327.1385:[C]1([C]C(=O)[O])c2c([C][C](C1([C])[C])C([C])([C][O])[C][O])sc(n2)[N];365.1936:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];366.1955:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];367.2003:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];369.1521:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=O)[O])C12[C])nc(N=[C][O])s3)[O];383.2048:[C]([C])C([C])([C]([C]C(=O)[O])c1[c]sc(n1)N=C(C([C])([C])[C])[O])[C][C]([C])[C][O] 424.203193124 CNP0261925 C21H32N2O5S 84.9592:[C2HNOS-2H]+;281.1356:[C15H21NO2S+H]+H+;282.1396:[C15H21NO2S+2H]+H+;309.1322:[C15H20N2O3S]+H+;327.1385:[C15H20N2O4S+2H]+H+;365.1936:[C19H29N2O3S]+;366.1955:[C19H29N2O3S]+H+;367.2003:[C19H29N2O3S+H]+H+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA SQVCLAPSXZMDAM 406.2780432039371 84.9592_41.6;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 10 11 1149 1149_CNP0261925 0.891947622464889
0.9523214681016084 InChI=1S/C22H32O8/c1-12(2)19(24)29-17-8-9-21(6)11-18(28-15(5)23)16(13(3)20(25)27-7)10-22(21,30-26)14(17)4/h12,16-18,26H,3-4,8-11H2,1-2,5-7H3 842.0;942.0;796.0;1056.0;348.0;348.0;448.0;896.0;460.0 2 281.1356:[C]([C])C1([C])[C][C]([C]([C][C]1[O])C(=[C])C(=O)O[C])OC([C])=O;282.1396:[C]([C])C1([C])[C][C]([C]([C][C]1[O])C(=[C])C(=O)O[C])OC([C])=O;309.1322:C(=[C])([C]1[C]C([C]=[C])(C([C])([C])[C][C]1OC([C])=O)O[O])C(=O)O[C];327.1385:[C]([C][C][O])C1([C])[C][C]([C]([C][C]1O[O])C(=[C])C(=O)O[C])OC([C])=O;365.1936:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;366.1955:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;367.2003:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;369.1521:[C]1[C][C](C(=[C])C2([C][C](C(=[C])C(=O)O[C])[C]([C]C12[C])O[C]=O)O[O])O[C]=O;383.2048:[C]1[C][C](C(=[C])C2([C][C](C(=[C])C(=O)O[C])[C]([C]C12[C])[O])O[O])OC([C]([C])[C])=O 424.209717984 CNP0244758 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H23O7]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H22O8+2H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA XCXSKXOQGGFKAL 404.0207755246259 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0244758 0.9505877912920182
0.9406484335951232 InChI=1S/C22H32O8/c1-12-21(6,28-12)18(25)27-17-8-9-20(5)11-15(24)14(19(3,4)30-26)10-16(20)22(17,7)29-13(2)23/h10,12,16-17,26H,8-9,11H2,1-7H3 796.0;696.0;808.0;1144.0;360.0;360.0;460.0;1044.0;460.0 2 281.1356:C([C])(=O)O[C]([C])[C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])O[O];282.1396:C([C])(=O)O[C]([C])[C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])O[O];309.1322:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])O[C]=O)[O];327.1385:C([C])(=O)OC([C])([C]1[C]=C(C([C][C]1[C])=O)C([C])([C])O[O])[C]O[C]=O;365.1936:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;366.1955:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;367.2003:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;369.1521:[C]1([C])C([C])(C(=O)O[C]([C])C([C])([C][C]=C([C]=O)C([C])([C])O[O])OC([C])=O)O1;383.2048:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])[O])OC(C3([C])[C]([C])O3)=O 424.209717984 CNP0270248 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H22O6-H]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA UHZJQAALVOEDBZ 399.0685103368662 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0270248 0.9671766783046872
0.9375651470392844 InChI=1S/C22H32O8/c1-10-4-16(27-11(2)23)22-14(7-13(28-19(22)25)8-21(22)9-26-21)20(10,3)15-5-12-6-17(24)30-18(12)29-15/h10,12-19,24-25H,4-9H2,1-3H3 696.0;796.0;796.0;1504.0;360.0;360.0;460.0;1144.0;460.0 2 281.1356:[C]1[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])[C]1[C])OC([C])=O;282.1396:[C]1[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])[C]1[C])OC([C])=O;309.1322:[C]12[C][C]([C]([C])[C]3[C][C]4[C]C5([C]O5)[C]3[C]([O])O4)O[C]1O[C]([C]2)[O];327.1385:[C]([C])([C][C]([C][C]([O])[O])OC([C])=O)[C]([C])[C]1[C][C]2[C][C]([O])O[C]2O1;365.1936:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;366.1955:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;367.2003:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;369.1521:[C]12[C][C]([C]([C])[C]3[C][C]4[C]C5([C]O5)C3([C]O[C]=O)[C]([O])O4)O[C]1O[C]([C]2)[O];383.2048:[C]1([C])[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5)[O] 424.209717984 CNP0256858 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H24O7-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA VNNHJRDFAKPJHC 397.76043121948805 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0256858 0.8950907346511101
0.9293191975957026 InChI=1S/C22H32O8/c1-10(24)30-14-6-7-19(2,3)15-18(27)22(28)21-13(20(14,15)9-29-22)5-4-11(16(21)25)12(8-23)17(21)26/h11-16,18,23,25,27-28H,4-9H2,1-3H3 1392.0;1392.0;1044.0;1156.0;360.0;360.0;460.0;696.0;460.0 2 281.1356:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C][C]3)[O])OC([C])=O;282.1396:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C][C]3)[O])OC([C])=O;309.1322:[C]1[C][C]2[C]([C][O])C(C3([C]1[C]4[C]OC3([C]([C]4[C][C])[O])[O])[C]2[O])=O;327.1385:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])[O])[C]2[O])=O;365.1936:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;366.1955:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;367.2003:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;369.1521:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])OC([C])=O)[C]2[O])=O;383.2048:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4[O])[O])[O])[C]2[O])=O 424.209717984 CNP0121114 C22H32O8 281.1356:[C15H21O5]+;282.1396:[C15H21O5]+H+;309.1322:[C16H21O6]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H24O8]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA KDGRRMDPHBSKAN 394.2621010854693 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0121114 0.9024674480953546
0.9178542375423724 InChI=1S/C22H32O8/c1-13-7-16(25)18-19(3,11-27-14(2)23)8-15(24)9-20(18,4)22(13)6-5-21(29-30-22)10-17(26)28-12-21/h15-16,18,24-25H,1,5-12H2,2-4H3 696.0;796.0;796.0;360.0;360.0;460.0;1044.0;460.0 2 281.1356:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C])[O];282.1396:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C])[O];309.1322:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C][C][O])[O];365.1936:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];366.1955:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];367.2003:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];369.1521:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1C3([C])[C][C]([C]C([C])([C]O[C]=O)[C]3[C][O])[O];383.2048:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C][O])[O] 424.2097179839999 CNP0408275 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA BQRQUORTBMRQBJ 389.3981111332748 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0408275 0.8983980744949103
0.9099204109413452 InChI=1S/C22H32O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26) 1144.0;1244.0;348.0;1672.0;348.0;348.0;448.0;2032.0;1224.0 2 281.1356:[C]([C])[C]([C])O[C]O[C]([C])[C]OC(c1[c][c]c([c][c]1)[O])=O;282.1396:[C]([C])[C]([C])O[C]O[C]([C])[C]OC(c1[c][c]c([c][c]1)[O])=O;309.1322:[c]1[c]c([c][c]c1[O])C(=O)O[C]2[C][C]([C](O[C]([C])[C])O[C]2[C])[O];327.1385:[C]([C][C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC([c])=O)[O])[C][C]C(=O)[O];365.1936:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];366.1955:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];367.2003:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];369.1521:[C]([C][C][C][C]([C])O[C]([C]([C][C]OC([c][c][c][c][O])=O)[O])[O])[C][C]C(=O)[O];383.2048:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c([c])[c][c])=O)[O])[C][C]C(=O)[O] 424.209717984 CNP0345447 C22H32O8 281.1356:[C15H19O5+H]+H+;282.1396:[C15H19O5+2H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H24O7-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H26O8-H]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA QPIALCPOHJUWED 386.0321985884124 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0345447 0.892426894589048
0.9079234547096772 InChI=1S/C22H32O8/c1-13(23)29-11-19(2)16-5-8-21(12-30-21)22(27,20(16,3)7-6-17(19)25)9-4-14-15(24)10-28-18(14)26/h4,15-17,24-25,27H,5-12H2,1-3H3 696.0;696.0;1044.0;360.0;360.0;460.0;1392.0;460.0 2 281.1356:[C]1[C][C]C([C])([C])C([C][C]=C2[C]([C]OC2=O)[O])(C13[C]O3)[O];282.1396:[C]1[C][C](C([C])([C]O[C]=O)[C]2[C][C]C3([C]O3)[C](C12[C])[O])[O];309.1322:[C]([C][C][O])[C]1[C][C][C]C2([C]O2)C1([C][C]=C3[C]([C]OC3=O)[O])[O];365.1936:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];366.1955:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];367.2003:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];369.1521:[C]([C][C]C([C])([C]OC([C])=O)[C][O])C1([C]O1)[C]([C][C]=C2[C]([C]OC2=O)[O])[O];383.2048:[C]1[C][C](C([C])([C][O])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O] 424.209717984 CNP0237643 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H22O5]+;309.1322:[C16H21O6]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA NUNKHMPONOEVIR 385.1849932775676 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0237643 0.9817143732874024
0.7568315986467855 InChI=1S/C22H32O8/c1-6-15(4)19(30-20(26)18(25)14(2)3)21(27)29-16(22(5)13-28-22)11-9-7-8-10-12-17(23)24/h7-12,14-16,18-19,25H,6,13H2,1-5H3,(H,23,24) 696.0;796.0;708.0;896.0;696.0;612.0;612.0;448.0 2 281.1356:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C])C1([C])[C]O1)O[C]=O;282.1396:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C])C1([C])[C]O1)O[C]=O;309.1322:[C](=[C][C]=[C][C](C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O)[C]=[C]C(=O)[O];327.1385:[C]([C])[C]([C])[C](C(=O)O[C][C]=[C][C]=[C][C]=[C]C(=O)[O])OC([C][O])=O;365.1936:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C]=[C])[C]1[C]O1)OC([C]([C]([C])[C])[O])=O;366.1955:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C])C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O;367.2003:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C])C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O;369.1521:[C](=[C][C]=[C][C](C1([C])[C]O1)OC([C]OC([C]([C]([C])[C])[O])=O)=O)[C]=[C]C(=O)[O] 424.209717984 CNP0340764 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H28O6]+H+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H23O8+H]+H+ UHFFFAOYSA JBFKJUZPKCQUIC 321.0845283540241 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9 8 11 1149 1149_CNP0340764 0.82697889720016
0.7524680539051265 InChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31) 1549.0;1406.0;1449.0;1349.0;958.0;348.0;348.0;696.0;753.0 2 281.1356:[C]([C][C]1[C]2[C](C(N([C][C])C2=O)=O)[C](C(=[N])[O])[N]1)C(=[N])[O];282.1396:[C]([C])[C][C]([C][C][C])[N]C([C][C]1c2[c][c][c][c]c2N=C1[O])=O;309.1322:[C]([C])[C][C]([C][C])N1C([C][C](C1=O)[C]2c3[c][c][c][c]c3N=C2[O])=O;327.1385:[c]1[c][c]c2c([c]1)N=C(C23[C]([C][C]([C][C]C(=[N])[O])[N]3)C([N][C][C])=O)[O];365.1936:[C]1[C][C][C][C]([C][C]1)N2C([C]([C][C][C])[C](C2=O)[C]3c4[c][c][c][c]c4N=C3[O])=O;366.1955:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C])[N]C4(c5[c][c][c][c]c5N=C4[O])[C]3C2=O)=O;367.2003:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C])[N]C4(c5[c][c][c][c]c5N=C4[O])[C]3C2=O)=O;369.1521:[c]1[c][c]c2c([c]1)N=C(C23[C]4[C]([C]([C][C]C(=[N])[O])[N]3)C(N([C][C][C])C4=O)=O)[O];383.2048:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C][C]C(=[N])[O])[N][C](c4[c][c][c][c][c]4)[C]3C2=O)=O 424.211055376 CNP0121155 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H18N2O3-H]+;327.1385:[C17H18N4O3]+H+;365.1936:[C22H25N2O3]+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA ZDQVXJATZQRIFX 319.23330186211706 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0121155 0.775823478751564
0.7459589263747931 InChI=1S/C22H32O8/c1-7-10(3)20(24)30-19-18-15(12(5)21(25)29-18)17-16(28-17)13(6)22(19,26)14(23)9-11(4)27-8-2/h7,11-13,15-19,26H,8-9H2,1-6H3 696.0;796.0;348.0;708.0;920.0;1056.0;1156.0;348.0;696.0 2 281.1356:[C]([C])=C([C])C(=O)O[C][C]1[C]([C]([C])C(=O)O1)[C]2[C]([C][C])O2;282.1396:[C]([C])=C([C])C(=O)O[C][C]1[C]([C]([C])C(=O)O1)[C]2[C]([C][C])O2;309.1322:[C]([C])=C([C])C(=O)O[C]1[C]2[C]([C]([C])C(=O)O2)[C]3[C]([C]([C])[C]1[O])O3;327.1385:[C]([C])([C]C(C1([C]([C])[C]2[C]([C]3[C]([C])C(=O)O[C]3[C]1[O])O2)[O])=O)O[C];365.1936:[C]([C])=C([C])C(=O)O[C]1[C]2[C]([C]([C])C(=O)O2)[C]3[C]([C]([C])[C]1C([C][C][C])=O)O3;366.1955:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]([C][C])[C][C]1OC(C([C])=[C])=O)O2)[O])=O;367.2003:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]([C][C])[C][C]1OC(C([C])=[C])=O)O2)[O])=O;369.1521:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]3[C]([C])C(=O)O[C]3[C]1O[C]=O)O2)[O])=O;383.2048:[C]([C])=C([C])C(=O)O[C]([C]1[C][C]([C])C(=O)O1)C([C][C])(C([C][C]([C])O[C][C])=O)[O] 424.209717984 CNP0358004 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H22O7]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA CLNYGANQQXSRKV 316.4718154934055 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0358004 0.8037068984966643
0.7445821556363889 InChI=1S/C21H32N2O5S/c1-4-15(3)19(23-29(27,28)18-11-5-14(2)6-12-18)20(24)22-13-16-7-9-17(10-8-16)21(25)26/h5-6,11-12,15-17,19,23H,4,7-10,13H2,1-3H3,(H,22,24)(H,25,26) 808.0;870.0;796.0;1584.0;796.0;696.0;696.0;448.0;1418.0 2 281.1356:[C]([C])[C]([C])[C]([C]=N[C])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;282.1396:[C]([C])[C]([C])[C](C(=N[C])[O])[N]S(c1[c][c]c([C])[c][c]1)=O;309.1322:[C]([C])[C]([C])[C](C(=N[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;327.1385:[C]([C])[C]([C])[C]([C]=N[C][C]1[C][C][C]([C][C]1)C(=O)[O])[N]S([c])(=O)=O;365.1936:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;366.1955:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;367.2003:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;369.1521:[C]1[C][C]([C][C][C]1C(=O)[O])[C]N=C([C][N]S(c2[c][c]c([C])[c][c]2)(=O)=O)[O];383.2048:[C]([C])[C]([C])[C](C(=N[C][C][C][C][C]C(=O)[O])[O])[N]S(c1[c][c]c([C])[c][c]1)=O 424.203193124 CNP0335467 C21H32N2O5S 281.1356:[C14H19N2O2S+H]+H+;282.1396:[C14H21N2O2S]+H+;309.1322:[C15H22N2O3S-H]+;327.1385:[C15H23N2O4S]+;365.1936:[C19H30N2O3S-H]+;366.1955:[C19H30N2O3S]+;367.2003:[C19H30N2O3S]+H+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA IJYFLLFOOSORFE 315.8877228313357 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0335467 0.7634041419609798
0.7441520248312942 InChI=1S/C23H33ClO5/c1-14(2)8-6-12-23(5,29)13-7-9-15(3)10-11-17-20(25)18(22(27)28)16(4)19(24)21(17)26/h8,10,25-26,29H,6-7,9,11-13H2,1-5H3,(H,27,28) 1572.0;1572.0;696.0;1191.0;696.0;796.0;896.0;348.0;1772.0 2 281.1356:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c(c([c]C(=O)[O])[O])[c][O];282.1396:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c(c([c]C(=O)[O])[O])[c][O];309.1322:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O];327.1385:[C]([C][C][C]([C])[O])C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)[C][O])[O];365.1936:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];366.1955:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];367.2003:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];369.1521:[C]([C][C]C([C])([C][C])[O])C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)C(=O)[O])[O];383.2048:[C]([C][C]C([C])([C][C][C]C([C])=[C][C][c]c(c(c([C])[c]C(=O)[O])Cl)[O])[O])=[C][C] 424.201651836 CNP0133327 C23H33ClO5 281.1356:[C15H21O5]+;282.1396:[C15H21O5]+H+;309.1322:[C17H22ClO3]+;327.1385:[C17H22ClO4+H]+H+;365.1936:[C21H29ClO3]+H+;366.1955:[C21H29ClO3+H]+H+;367.2003:[C21H29ClO3+2H]+H+;369.1521:[C19H26ClO5]+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA UPKGCCJDPUMZAM 315.7052405632442 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0133327 0.8285482538240205
0.7364358305725647 InChI=1S/C23H28N4O4/c1-11-8-9-14-19(12(11)2)25-22(31)23(14)18-17(15(26-23)10-16(24)28)20(29)27(21(18)30)13-6-4-3-5-7-13/h8-9,13,15,17-18,26H,3-7,10H2,1-2H3,(H2,24,28)(H,25,31) 1549.0;1449.0;1148.0;958.0;348.0;348.0;696.0;753.0 2 281.1356:[C]([C])[C]N1C([C]2[C]([C]C(=[N])[O])[N][C]([C]2C1=O)C(=[N])[O])=O;309.1322:[C]([C])[C]([C])N1C([C][C](C1=O)[C]2c3[c][c]c([C])c([C])c3N=C2[O])=O;327.1385:[c]1[c]c([C])c([C])c2c1C3([C]4[C]([C]([C]C(=[N])[O])[N]3)[C][N]C4=O)C(=N2)[O];365.1936:[C]1[C][C][C][C]([C]1)N2C([C]([C][C])[C](C2=O)[C]3c4[c][c]c([C])c([C])c4N=C3[O])=O;366.1955:[C]1[C][C][C][C]([C]1)N2C([C]3[C][N]C4(c5[c][c]c([C])c([C])c5N=C4[O])[C]3C2=O)=O;367.2003:[C]1[C][C][C][C]([C]1)N2C([C]3[C][N]C4(c5[c][c]c([C])c([C])c5N=C4[O])[C]3C2=O)=O;369.1521:[c]1[c]c([C])c([C])c2c1C3([C]4[C]([C]([C]C(=[N])[O])[N]3)C(N([C][C])C4=O)=O)C(=N2)[O];383.2048:[C]1[C][C][C][C]([C]1)N2C([C]3[C]([C]C(=[N])[O])[N][C](c4[c][c]c([C])c([C])[c]4)[C]3C2=O)=O 424.211055376 CNP0344986 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;309.1322:[C18H18N2O3-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C22H25N2O3]+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA GVZBCTQZBYHBOZ 312.43165817228424 281.1356_133.2;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0344986 0.7633894360219697
0.726668117166427 InChI=1S/C21H27F3N4O2/c1-3-15-14-28(11-8-16(15)12-19(29)27(2)10-5-9-25)20(30)26-18-7-4-6-17(13-18)21(22,23)24/h4,6-7,13,15-16H,3,5,8,10-12,14H2,1-2H3,(H,26,30) 708.0;708.0;653.0;832.0;832.0;708.0;405.0;908.0 2 281.1356:[C]([C])[C]1[C]N([C][C][C]1)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;282.1396:[C]([C])[C]1[C]N([C][C][C]1)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;327.1385:[c]1[c][c]c([c]c1C(F)(F)F)N=C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)[O];365.1936:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=Nc2[c][c][c]c([c]2)[C](F)F)[O];366.1955:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=Nc2[c][c][c]c([c]2)[C](F)F)[O];367.2003:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;369.1521:[C]([C])[C]1[C]N([C][C][C]1[C]C([N][C])=O)C(=Nc2[c][c][c]c([c]2)C(F)(F)F)[O];383.2048:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F 424.208610764 CNP0060089 C21H27F3N4O2 281.1356:[C15H16F3N2]+;282.1396:[C15H16F3N2]+H+;327.1385:[C16H17F3N2O2]+H+;365.1936:[C19H25F2N3O2]+;366.1955:[C19H25F2N3O2]+H+;367.2003:[C19H23F3N3O]+H+;369.1521:[C18H23F3N3O2-H]+;383.2048:[C20H25F3N3O+2H]+H+ UHFFFAOYSA GIPZTUONRNRTLM 308.2877222455673 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0060089 0.7448792029012343
0.7214477387680562 InChI=1S/C22H32O8/c1-6-12(3)19(25)29-16-9-21(5)17(24)10-22(30-21,27-7-2)14(11-23)8-15-18(16)13(4)20(26)28-15/h6,14-18,23-24H,4,7-11H2,1-3,5H3 696.0;796.0;808.0;708.0;920.0;1056.0;1156.0;348.0;1156.0 2 281.1356:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];282.1396:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];309.1322:C1(=[C])[C]2[C]([C][C]([C][O])C3([C][C](C([C])([C][C]2)O3)[O])O[C])OC1=O;327.1385:C1(=[C])[C]2[C]([C][C]([C][O])C3([C][C](C([C])([C][C]2[O])O3)[O])O[C])OC1=O;365.1936:[C]([C])=C([C])C(=O)O[C]1[C]C2([C])[C]([C][C]([C]([C][C]3[C]1C(=[C])C(=O)O3)[C])O2)[O];366.1955:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C][C][C]1[C][O])OC(C([C])=[C])=O)O2)[O];367.2003:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C][C][C]1[C][O])OC(C([C])=[C])=O)O2)[O];369.1521:[C]([C])OC12[C][C](C([C])([C][C]([C]3C(=[C])C(=O)O[C]3[C][C]1[C][O])O[C]=O)O2)[O];383.2048:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C]([C][C]1[C][O])[O])OC(C([C])=[C])=O)O2)[O] 424.209717984 CNP0229628 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H22O7]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA CQMHDUOGTKOQML 306.0729855209546 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0229628 0.803192844301484
0.7201108159466206 InChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3 1592.0;1920.0;1392.0;908.0;696.0;708.0;708.0;1144.0;708.0 2 281.1356:[c]1[c][c][c]c([c]1)[C]([C]([C][C])[O])OC([C][C][C]([O])O[C])=O;282.1396:[c]([c])[c][C]1[C]([C]([C])[C][C]([C])[C]O[C]([C][C]C(=O)O1)[O])[O];309.1322:[c]1[c][c][c]c([c]1)[C]([C][O])OC([C][C][C]([O])O[C]([C][C])[C][O])=O;327.1385:[C]1[C]C(=O)O[C][C][C]([C])[C][C]([C])[C]2[C]([C]([C](C1([O])O2)O[C])[O])[O];365.1936:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C])[C][C]([C])[C]OC([C][C]C(=O)O2)([C]O[C])[O])[O];366.1955:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O];367.2003:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O];369.1521:[c]1[c][c][c]c([c]1)[C]([C]([C])[O])OC([C][C]C2([C]([C]([C]([C]O2)[O])[O])O[C])[O])=O;383.2048:[c]1[c][c][c]c([c]1)[C]([C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O])[O] 424.2097179839999 CNP0352263 C22H32O8 281.1356:[C15H18O5+2H]+H+;282.1396:[C15H21O5]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H25O7-2H]+;365.1936:[C20H28O6]+H+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H30O7]+H+ UHFFFAOYSA NZWZEUXOJXVUKT 305.5057982704039 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0352263 0.7908943744299611
0.7188717416531291 InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3 696.0;796.0;696.0;708.0;1044.0;1044.0;1044.0;348.0;696.0 2 281.1356:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];282.1396:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];309.1322:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C]([C][O])[C]=O;327.1385:C1(=[C])[C]2[C]([C][C]([C][O])C([C][C]([C]([C][C]2[O])O[C])O[C])=O)OC1=O;365.1936:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C])O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C];366.1955:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C])O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C];367.2003:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C]C([C]([C])[C][O])=O)O[C])O[C])[C][C]=[C];369.1521:C1(=[C])[C]2[C]([C][C]([C][O])C([C][C](C([C])([C][C]2O[C]=O)O[C])O[C])=O)OC1=O;383.2048:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O] 424.209717984 CNP0136329 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H31O6]+;369.1521:[C18H25O8]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA LOQBOYSPYWSYGO 304.98012309268574 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0136329 0.821383653612088
0.7125399105954392 InChI=1S/C23H28N4O4/c1-3-4-5-8-13-27-22(30)18(21(29)26-23(27)31)14-20-17(11-12-24-15(2)28)16-9-6-7-10-19(16)25-20/h6-7,9-10,14,25H,3-5,8,11-13H2,1-2H3,(H,24,28)(H,26,29,31) 2077.0;1977.0;1058.0;1356.0;305.0;305.0;448.0;753.0 2 281.1356:[C]([C])[C][C][C][C]N(C([C]=[C][c]nc1[c][c][c][c][c]1)=O)[C]=O;282.1396:[C]([C])[C][C][C][C]N(C([C]=[C][c]nc1[c][c][c][c][c]1)=O)[C]=O;327.1385:[c]1[c][c]c2c([C][C]N=C([C])[O])c([C]=C(C(=[N])[O])C([N][C])=O)nc2[c]1;365.1936:[C]([C])[C][C][C][C]N1[C]C(=[C]c2c([C][C][N])c3[c][c][c][c]c3n2)C(=NC1=O)[O];366.1955:[C]([C])[C][C][C][C]N1C(C(=[C]c2c([C][C])c3[c][c][c][c]c3n2)C(=NC1=O)[O])=O;367.2003:[C]([C])[C][C][C][C]N1C(C(=[C]c2c([C][C])c3[c][c][c][c]c3n2)C(=NC1=O)[O])=O;369.1521:[c]1[c][c]c2c([C][C]N=C([C])[O])c([C]=C3C(=NC(N([C][C])C3=O)=O)[O])nc2[c]1;383.2048:[C]([C])[C][C][C][C]N(C([C]=[C]c1c([C][C]N=C([C])[O])c2[c][c][c][c]c2n1)=O)[C]=O 424.211055376 CNP0376699 C23H28N4O4 281.1356:[C17H19N2O2-2H]+;282.1396:[C17H19N2O2-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA XNHULWZFRBNBAV 302.2938544532542 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0376699 0.7393285636590549
0.7074146785162541 InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3 1056.0;1156.0;1056.0;1144.0;808.0;708.0;708.0;1308.0;708.0 2 281.1356:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])[C]1[C];282.1396:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])[C]1[C];309.1322:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])C1([C])[C]=O;327.1385:[C]1[C][C]2C3([C])[C]([C]([C](C([C])(C3([C]C(=O)O2)[O])[O])O[C])[O])[C]1[C]=O;365.1936:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];366.1955:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];367.2003:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];369.1521:[C]1[C][C]2C3([C])[C]([C]([C](C([C])(C3([C]C(=O)O2)[O])[O])O[C])[O])[C]1C([C]O[C])=O;383.2048:[C]1([C])[C]=C(C(C2([C])[C]1[C][C](C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])[O])=O)O[C] 424.209717984 CNP0109309 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H30O6-H]+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H24O8]+H+;383.2048:[C20H30O7]+H+ UHFFFAOYSA WTMHOKZZJFYIGE 300.11948339396906 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0109309 0.8577646721719414
0.7044651482812309 InChI=1S/C22H32O8/c1-4-22(3,27)11-5-6-14(2)12-28-13-17-18(24)19(25)20(26)21(30-17)29-16-9-7-15(23)8-10-16/h4,6-10,17-21,23-27H,1,5,11-13H2,2-3H3 1144.0;1168.0;808.0;448.0;696.0;796.0;1784.0;1772.0;1168.0 2 281.1356:[C]([C])=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O];282.1396:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]([C][C]([C][O])[O])[O])[O];309.1322:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C]O[C]C([C])=[C])O2)[O])[O])[O];327.1385:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C]O[C]C([C])=[C])O2)[O])[O])[O])[O];365.1936:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O])[O];366.1955:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O])[O];367.2003:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]1[C][C]([C]([C](Oc([c])[c][c])O1)[O])[O])[O];369.1521:[C]([C][C][C]([C])[O])=C([C])[C]O[C][C]1[C]([C]([C]([C](O[c][c][c][c][O])O1)[O])[O])[O];383.2048:[C]([C][C][C]([C])[O])=C([C])[C]O[C][C][C]([C]([C]([C]Oc1[c][c]c([c][c]1)[O])[O])[O])[O] 424.209717984 CNP0117176 C22H32O8 281.1356:[C15H19O5+H]+H+;282.1396:[C15H23O5-H]+;309.1322:[C16H19O6+H]+H+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H28O6]+H+;366.1955:[C20H28O6+H]+H+;367.2003:[C20H28O6+2H]+H+;369.1521:[C18H27O8-2H]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA IYXSYVCBCIIIKA 298.8681501699445 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0117176 0.752358089073697
0.7025485810967596 InChI=1S/C22H32O8/c1-6-27-12-22(26)17(23)9-16-15(10-28-18(24)7-13(2)3)11-29-21(20(16)22)30-19(25)8-14(4)5/h9,11,13-14,20-21,26H,6-8,10,12H2,1-5H3 920.0;960.0;348.0;908.0;920.0;1280.0;1420.0;448.0;960.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2C(=[C]C(C2([C])[O])=O)C([C])=[C]O1;282.1396:[C]([C])O[C]C1(C([C]=C([C][C]OC([C][C]([C])[C])=O)[C]1)=O)[O];309.1322:[C]([C])O[C]C1(C([C]=C2[C]=[C]O[C]([C]21)OC([C][C]([C])[C])=O)=O)[O];327.1385:[C]([C])([C])[C]C(=O)O[C]1[C]2C(=[C]C(C2([C]O[C])[O])=O)C([C][O])=[C]O1;365.1936:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2C1=[C]C([C]2[C])=O)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]C(=[C])C1=[C]C(C([C])([C]1[C]OC([C][C]([C])[C])=O)[O])=O;367.2003:[C]([C])O[C][C][C]1[C]C([C]OC([C][C]([C])[C])=O)=[C]O[C]1OC([C][C]([C])[C])=O;369.1521:[C]([C])O[C]C1(C([C]=C2C([C]O[C]=O)=[C]O[C]([C]21)OC([C][C]([C])[C])=O)=O)[O];383.2048:[C]([C])O[C][C]([C]1[C]C([C]OC([C][C]([C])[C])=O)=[C]O[C]1OC([C][C]([C])[C])=O)[O] 424.209717984 CNP0379419 C22H32O8 281.1356:[C15H18O5+2H]+H+;282.1396:[C15H21O5]+H+;309.1322:[C16H21O6]+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H27O6+2H]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H31O7]+ UHFFFAOYSA GXDIBKDQQDPOBI 298.0550497766931 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0379419 0.7769957271054951
0.6879687528450988 InChI=1S/C23H28N4O4/c28-21-15-31-14-20(27(21)13-16-4-2-1-3-5-16)22(29)17-6-8-18(9-7-17)26-23(30)19-12-24-10-11-25-19/h6-12,16,20,22,29H,1-5,13-15H2,(H,26,30) 865.0;1449.0;1168.0;765.0;665.0;665.0;696.0;665.0 2 282.1396:[C]1[C][C][C][C]([C]1)[C]N2[C]([C]O[C]C2=O)[C]c3[c][c][c][c][c]3;309.1322:[C]([C])[C][C][N][C][C](c1[c][c]c([c][c]1)[N]C(c2[c]n[c][c]n2)=O)[O];327.1385:[c]1[c]c([c][c]c1[N]C(c2[c]n[c][c]n2)=O)[C]([C]([C])N([C])C([C])=O)[O];365.1936:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];366.1955:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];367.2003:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];369.1521:[c]1[c]c([c][c]c1[N]C(c2[c]n[c][c]n2)=O)[C]([C]3[C]O[C]C(N3[C][C][C])=O)[O];383.2048:[C]1[C][C][C][C]([C]1)[C][N][C]([C][O])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O] 424.2110553760001 CNP0061097 C23H28N4O4 282.1396:[C18H22NO2-2H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H26N4O2-H]+;366.1955:[C21H26N4O2]+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA YGOWEDIDOYQHHX 291.8695822485965 282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0061097 0.7284864860212098
0.6679582380742352 InChI=1S/C25H29NO5/c1-4-5-6-17-13-24(28)31-25-19(17)7-8-21(27)20(25)15-26-10-9-16-11-22(29-2)23(30-3)12-18(16)14-26/h7-8,11-13,27H,4-6,9-10,14-15H2,1-3H3/p+1 1068.0;1168.0;1420.0;1256.0;1056.0;1056.0;972.0;448.0;972.0 2 281.1356:[c]1[c][c][c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1;282.1396:[c]1[c][c][c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1;309.1322:[c]1[c]c([c])[c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])c1[O];327.1385:[c]1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)oc=O;365.1936:[C]([C])[C]c([c])c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];366.1955:[C]([C])[C]c([c])c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];367.2003:[C]([C])[C][C][c]c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];369.1521:[c]1[c]c2[c][c]c(=O)oc2c([C][N+]3[C][C]c4[c]c(c([c]c4[C]3)O[C])O[C])c1[O];383.2048:[C]([C])[C][C][c]c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])c1o)[O] 424.21184948009 CNP0255231 C25H30NO5+ 281.1356:[C18H18NO2]+H+;282.1396:[C18H18NO2+H]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H29NO3]+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H29NO4]+ UHFFFAOYSA FCORHIQRAZOCJR 283.38015513057974 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0255231 0.7249016098138279
0.6541059597669341 InChI=1S/C22H35O6P/c1-13-11-19-17-6-5-15-12-16(28-29(25,26)27)7-9-20(15,3)18(17)8-10-21(19,4)22(13,24)14(2)23/h5,13,16-19,24H,6-12H2,1-4H3,(H2,25,26,27)/p-2 796.0;683.0;683.0;783.0;1144.0;448.0 2 309.1322:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)OP([O-])([O-])=O;365.1936:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;366.1955:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;367.2003:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;369.1521:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C([C])([C][C]13)[C]([C]=O)[O])OP([O-])([O-])=O;383.2048:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)OP([O-])([O-])=O 424.20257256582 CNP0326086 C22H33O6P-2 309.1322:[C16H23O4P-H]+;365.1936:[C20H30O4P]+;366.1955:[C20H30O4P]+H+;367.2003:[C20H30O4P+H]+H+;369.1521:[C18H24O6P+H]+H+;383.2048:[C20H30O5P+H]+H+ UHFFFAOYSA FKBKGSILHZSWAK 277.50334943842705 309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0326086 0.777593449638499
0.6440486164541869 InChI=1S/C23H33ClO5/c1-14(10-7-13-23(4,5)29)8-6-9-15(2)11-12-17-20(25)18(22(27)28)16(3)19(24)21(17)26/h8,11,25-26,29H,6-7,9-10,12-13H2,1-5H3,(H,27,28) 1160.0;1572.0;1572.0;1191.0;1772.0;696.0;796.0;896.0;1772.0 2 279.0379:[C][C][C][C]=[C][C]c1c(c(c([C])c(c1[O])Cl)C(=O)[O])[O];281.1356:[C]([C][C]C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O])=C([C])[C];282.1396:[C]([C][C]C([C])=[C][C]c([c][O])c([c]Cl)[O])=C([C])[C][C][C];309.1322:[C]([C][C]C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)[C][O])[O])=[C][C];327.1385:[C]([C][C]C([C])=[C][C]c(c([c]C(=O)[O])[O])c([c]Cl)[O])=C([C])[C][C];365.1936:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];366.1955:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];367.2003:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];383.2048:[C]([C][C]C([C])=[C][C][c]c(c(c([C])[c]C(=O)[O])Cl)[O])=[C][C][C][C]C([C])([C])[O] 424.201651836 CNP0354893 C23H33ClO5 279.0379:[C14H14ClO4-2H]+;281.1356:[C16H21ClO2]+H+;282.1396:[C16H22ClO2]+H+;309.1322:[C17H20ClO3+H]+H+;327.1385:[C17H21ClO4+2H]+H+;365.1936:[C21H29ClO3]+H+;366.1955:[C21H29ClO3+H]+H+;367.2003:[C21H29ClO3+2H]+H+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA YCTOLKGEIMWJTN 273.2365385126652 279.0379_16.7;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;383.2048_29.1 9 11 1149 1149_CNP0354893 0.7686020166565821
0.6425262394921086 InChI=1S/C23H28N4O4/c1-14(2)24-23(30)25-19-8-9-20-17-10-15(12-27(20)22(19)29)11-26(13-17)21(28)16-4-6-18(31-3)7-5-16/h4-9,14-15,17H,10-13H2,1-3H3,(H2,24,25,30) 1420.0;1017.0;665.0;1572.0;1013.0;1113.0;1213.0;865.0;1101.0 2 281.1356:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;282.1396:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;309.1322:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)=O;327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O)[N]C(=N[C][C])[O];365.1936:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;366.1955:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;367.2003:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;369.1521:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C(=[N])[O])=O;383.2048:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C][C])[O])n[C]3)=O 424.211055376 CNP0038150 C23H28N4O4 281.1356:[C17H15N2O2+H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H16N2O3]+H+;327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H18N4O4+2H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA TYEBEAKPXRQGSN 272.5906726559542 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0038150 0.6937059697451367
0.6404268528925261 InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-18(20(28)25-17-10-8-12-24-21(17)30-5)13-15-14-27(4)19-11-7-6-9-16(15)19/h6-12,14,18H,13H2,1-5H3,(H,25,28)(H,26,29) 348.0;448.0;1018.0;1684.0;1685.0;1325.0;1225.0;460.0;1325.0 2 281.1356:[c]1[c][c]nc(c1N=C([C]N=C([O])OC([C])([C])[C])[O])O[C];282.1396:[c]1[c][c]nc(c1N=C([C]N=C([O])OC([C])([C])[C])[O])O[C];309.1322:[c]1[c][c]c2c([C][C](C(=Nc3[c][c][c]nc3O[C])[O])[N])[c]nc2[c]1;327.1385:[c]1[c][c]nc(c1N=C([C]([C]c2[c]n([C])c([c][c])[c]2)N=[C][O])[O])O[C];365.1936:[c]1[c][c]c2c([C][C]([C]=N[c][c][c][c][n])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;366.1955:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;367.2003:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;369.1521:[c]1[c][c]c2c([C][C](C(=Nc3[c][c][c]nc3O[C])[O])N=C([O])[O])[c]n([C])c2[c]1;383.2048:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c][n])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1 424.2110553760001 CNP0222582 C23H28N4O4 281.1356:[C13H18N3O4]+H+;282.1396:[C13H18N3O4+H]+H+;309.1322:[C17H15N4O2+H]+H+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA PAXRUTKIEYQYDJ 271.7000114344024 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0222582 0.6896377455162206
0.6404268528925261 InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-18(21(28)25-16-10-11-20(30-5)24-13-16)12-15-14-27(4)19-9-7-6-8-17(15)19/h6-11,13-14,18H,12H2,1-5H3,(H,25,28)(H,26,29) 348.0;448.0;1018.0;1684.0;1685.0;1325.0;1225.0;460.0;1325.0 2 281.1356:[c]1[c]c([c]nc1O[C])N=C([C]N=C([O])OC([C])([C])[C])[O];282.1396:[c]1[c]c([c]nc1O[C])N=C([C]N=C([O])OC([C])([C])[C])[O];309.1322:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c(n[c]3)O[C])[O])[N])[c]nc2[c]1;327.1385:[c]([c])c1[c]c([C][C](C(=Nc2[c][c]c(n[c]2)O[C])[O])N=[C][O])[c]n1[C];365.1936:[c]1[c][c]c2c([C][C]([C]=Nc([c][c])[c][n])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;366.1955:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;367.2003:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;369.1521:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c(n[c]3)O[C])[O])N=C([O])[O])[c]n([C])c2[c]1;383.2048:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c][n])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1 424.2110553760001 CNP0410518 C23H28N4O4 281.1356:[C13H18N3O4]+H+;282.1396:[C13H18N3O4+H]+H+;309.1322:[C17H15N4O2+H]+H+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA PTOKKWQSVZTFKV 271.7000114344024 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0410518 0.6891529244991532
0.631357862088217 InChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-16(2)23(25(28)31-24(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C]([C])[N+]([C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C]([C])[N+]([C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c3c([C])c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0024569 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA NKCAKSDLHCAXOG 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0024569 0.6896777205595495
0.631357862088217 InChI=1S/C25H29NO5/c1-16-18-9-10-20(27)19(15-26-12-6-4-5-7-13-26)24(18)31-25(28)23(16)17-8-11-21(29-2)22(14-17)30-3/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3[c]c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0024736 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA YRJDRQQMQXYMGW 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0024736 0.6895903240886915
0.631357862088217 InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-16(2)23(25(28)31-24(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[c]1[c]c2c([C])c(-[c])c(=O)oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1;282.1396:[c]1[c]c2c([C])c(-[c])c(=O)oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1;309.1322:[c]1[c]c2c([C])c(-[c][c][c])c(=O)oc2c([C][N+]3[C][C][C][C][C]3)c1[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];366.1955:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];367.2003:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])c(c([C][N+]3[C][C][C][C][C]3)c1[O])o 424.21184948008994 CNP0201153 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA DIADNEOKMMZYED 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0201153 0.6892574088841098
0.631357862088217 InChI=1S/C25H29NO5/c1-15-6-5-11-26(13-15)14-19-20(27)9-8-18-16(2)23(25(28)31-24(18)19)17-7-10-21(29-3)22(12-17)30-4/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][N+]([C][C]1[C])[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][N+]([C][C]1[C])[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c3c([C])c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0410920 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA IHWFOAYDZVFPCD 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0410920 0.6892574088841098
0.6312850253376655 InChI=1S/C25H29NO5/c1-16-18-9-10-21(27)20(15-26-12-6-4-5-7-13-26)24(18)31-25(28)23(16)19-14-17(29-2)8-11-22(19)30-3/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1684.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3c([C])c(-[c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c]c([c][c]c2O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c]c([c][c]c3O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])c2o)[O] 424.21184948008994 CNP0066489 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA QTDOGLUBOOLBGV 267.8216065237268 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0066489 0.6892721324490526
0.6271074189807774 InChI=1S/C23H28N4O4/c1-25(2)14-21(28)24-19-8-9-20-17-10-15(12-27(20)23(19)30)11-26(13-17)22(29)16-4-6-18(31-3)7-5-16/h4-9,15,17H,10-14H2,1-3H3,(H,24,28) 1420.0;1017.0;665.0;1529.0;1013.0;1113.0;1213.0;1570.0;1058.0 2 281.1356:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;282.1396:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;309.1322:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)=O;327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O)N=C([C][N][C])[O];365.1936:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;366.1955:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;367.2003:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;369.1521:[c]([c]c([c])C([N][C][C]c1[c][c]c(c(n1)=O)N=C([C]N([C])[C])[O])=O)c([c])O[C];383.2048:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C][N][C])[O])n[C]3)=O 424.2110553760001 CNP0012008 C23H28N4O4 281.1356:[C17H15N2O2+H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H16N2O3]+H+;327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA OCOHSFFTYLYAMA 266.04926407773405 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0012008 0.6856632018372204
0.6270105804445295 InChI=1S/C25H29NO5/c1-16-23(17-8-11-21(29-2)22(14-17)30-3)24(28)18-9-10-20(27)19(25(18)31-16)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c(c(c([C])oc32)-[c])=O;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c(c(c([C])oc32)-[c])=O;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3c(c([c]oc32)-[c][c][c])=O)[O];327.1385:[c]1[c]c(c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];369.1521:[c]1[c]c2c(c(c([C])oc2c([C][N+][C][C])c1[O])-c3[c][c]c(c([c]3)O[C])O[C])=O;383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c(c([c]-c3[c][c]c(c([c]3)O[C])O[C])=O)[c]2)[O] 424.21184948009 CNP0051862 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA HFHSMLHVKGDRMN 266.0081804921739 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0051862 0.6860280465026246
0.6270105804445295 InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-24(28)23(16(2)31-25(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1)-[c])=O;282.1396:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1)-[c])=O;309.1322:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C][C][C]3)c1[O])-[c][c][c])=O;327.1385:[c]1[c]c(c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+])c1[O];365.1936:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];366.1955:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];367.2003:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];369.1521:[c]1[c]c2c(c(c([C])oc2c([C][N+][C][C])c1[O])-c3[c][c]c(c([c]3)O[C])O[C])=O;383.2048:[c]1[c]c(c([c]-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+]3[C][C][C]([C])[C][C]3)c1[O] 424.21184948009 CNP0098877 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA GVDOWTXYHZFDNZ 266.0081804921739 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0098877 0.6856836369448395
0.624818660445703 InChI=1S/C21H32N2O5S/c1-3-16-15-23(29(26,27)20-6-4-19(28-2)5-7-20)13-8-17(16)14-21(25)22-11-9-18(24)10-12-22/h4-7,16-18,24H,3,8-15H2,1-2H3 870.0;970.0;827.0;1506.0;1218.0;1318.0;1418.0;653.0;1324.0 2 281.1356:[C]([C])[C]1[C]N([C][C][C]1[C])S(c2[c][c]c([c][c]2)O[C])=O;282.1396:[C]([C])[C]1[C]N([C][C][C]1[C])S(c2[c][c]c([c][c]2)O[C])=O;309.1322:[C]([C])[C]1[C]N([C][C][C]1[C][C]=O)S(c2[c][c]c([c][c]2)O[C])=O;327.1385:[C]([C])[C]([C]N([C])S(c1[c][c]c([c][c]1)O[C])(=O)=O)[C][C]C([N])=O;365.1936:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;366.1955:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;367.2003:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;369.1521:[c]1[c]c([c][c]c1S([N][C][C][C][C]C(N2[C][C][C]([C][C]2)[O])=O)(=O)=O)O[C];383.2048:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)[O])=O)S(c([c][c])[c][c])(=O)=O 424.203193124 CNP0234974 C21H32N2O5S 281.1356:[C15H22NO2S]+H+;282.1396:[C15H22NO2S+H]+H+;309.1322:[C16H22NO3S]+H+;327.1385:[C15H20N2O4S+2H]+H+;365.1936:[C19H28N2O3S]+H+;366.1955:[C19H28N2O3S+H]+H+;367.2003:[C19H28N2O3S+2H]+H+;369.1521:[C17H24N2O5S]+H+;383.2048:[C19H29N2O4S+H]+H+ UHFFFAOYSA CAFXEDJZOAZPCT 265.0782621321697 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0234974 0.6821497686877317
0.6215105855017731 InChI=1S/C25H29NO5/c1-17-20-9-8-19(30-14-13-26-11-5-4-6-12-26)16-22(20)31-25(27)24(17)18-7-10-21(28-2)23(15-18)29-3/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1 2144.0;2044.0;1672.0;1920.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c(c([C])c(-[c])c=O)[c][c]2;282.1396:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c(c([C])c(-[c])c=O)[c][c]2;309.1322:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c3[c]c(-[c][c][c])c(=O)oc3[c]2;327.1385:[c]1[c]c([c]c2c1c([C])c(-[c][c][c]O[C])c(=O)o2)O[C][C][N+]([C][C])[C];365.1936:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;366.1955:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;367.2003:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;369.1521:[c]1[c]c([c]c2c1c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)o2)O[C][C][N+][C];383.2048:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])c([c]2)o 424.21184948008994 CNP0071282 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H21NO4]+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA RZZQKDOHTRTIGR 263.6748169205392 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0071282 0.6854645574749354
0.6211103377339748 InChI=1S/C25H29NO5/c1-17-24(18-7-10-21(28-2)23(15-18)29-3)25(27)20-9-8-19(16-22(20)31-17)30-14-13-26-11-5-4-6-12-26/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1 2144.0;2044.0;1672.0;1306.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c(c([c][C])-[c])=O;282.1396:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c(c([c][C])-[c])=O;309.1322:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c3c([c]2)o[c]c(-[c][c][c])c3=O;327.1385:[c]1[c]c([c]c([c]1)oc([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])O[C][C][N+];365.1936:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];366.1955:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];367.2003:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];369.1521:[c]1[c]c([c]c2c1c(c(c([C])o2)-c3[c][c]c(c([c]3)O[C])O[C])=O)O[C][C][N+][C];383.2048:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c([c]-c3[c][c]c(c([c]3)O[C])O[C])=O 424.21184948008994 CNP0026405 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA QWMWBRNZQVDFOC 263.50501248058447 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0026405 0.6835295305845197
0.6182823866357413 InChI=1S/C25H29NO5/c1-17-8-10-26(11-9-17)12-13-30-19-5-6-20-23(15-19)31-16-21(25(20)27)18-4-7-22(28-2)24(14-18)29-3/h4-7,14-17H,8-13H2,1-3H3/p+1 2144.0;2044.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1144.0 2 281.1356:[c]1[c]c([c][c]c1c(c([c])-[c])=O)O[C][C][N+]2[C][C][C]([C])[C][C]2;282.1396:[c]1[c]c([c][c]c1c(c([c])-[c])=O)O[C][C][N+]2[C][C][C]([C])[C][C]2;309.1322:[c]1[c]c([c]c2c1c(c([c]o2)-[c][c][c])=O)O[C][C][N+]3[C][C][C][C][C]3;327.1385:[c]1[c]c([c][c]c1c(c([c])-c2[c][c]c(c([c]2)O[C])O[C])=O)O[C][C][N+];365.1936:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;366.1955:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;367.2003:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;369.1521:[c]1[c]c([c]c2c1c(c([c]o2)-c3[c][c]c(c([c]3)O[C])O[C])=O)O[C][C][N+][C][C];383.2048:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c]c(c([c]2)O[C])O[C])O[C][C][N+]3[C][C][C][C][C]3 424.21184948008994 CNP0022663 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA PWYYLHHZKWFBHI 262.305259000143 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0022663 0.6759225980076243
0.6179806406542981 InChI=1S/C25H30NO5/c1-3-4-17-18-11-13-26-21(18)8-7-19(17)25(30)20(12-14-27)22(28)9-5-16-6-10-23(29)24(15-16)31-2/h6-8,10-11,13,15,17,19-20,27,29H,3-5,9,12,14H2,1-2H3/q-1 908.0;808.0;1572.0;1572.0;1191.0;1291.0;1585.0;696.0;1224.0 2 281.1356:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C])C([C][C])=O)=O;282.1396:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C])C([C][C])=O)=O;309.1322:[C]1=[C][C]([C]c2[c][c][n-]c12)C([C]([C][C][O])C([C][C]c([c][c])[c])=O)=O;327.1385:[C]1=[C][C]([C]c2[c][c][n-]c12)C([C]([C][C][O])C([C][C][c][c][c]O[C])=O)=O;365.1936:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C][C][C][C]c3[c][c]c(c([c]3)O[C])[O])=O;366.1955:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C][C][C][C]c3[c][c]c(c([c]3)O[C])[O])=O;367.2003:[C]([C])[C][C]1[c][c][C]=[C][C]1C([C]([C][C])C([C][C]c2[c][c]c(c([c]2)O[C])[O])=O)=O;369.1521:[C](=[C][C]C([C]([C][C][O])C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)=O)c2[c][c][c][n-]2;383.2048:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C][O])C([C][C]c([c])[c][c]O[C])=O)=O 424.21294663991 CNP0267740 C25H30NO5- 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H19NO3]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H26O4]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H28NO4]+H+ UHFFFAOYSA GDQJHLOKDSDXEX 262.17724377679923 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0267740 0.7346680015388786
0.6031018794591636 InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26) 1070.0;958.0;1013.0;1113.0;1213.0;448.0;917.0 2 309.1322:[C]([C][C]C(=N[C]C([C][C]=[C]C([N])=O)=[C]Cl)[O])[C]C([C])([C])[C];327.1385:[C]([C][C]C(=N[C]C([C]C(=[C]C([N])=O)O[C])=[C]Cl)[O])[C][C]([C])[C];365.1936:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];366.1955:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];367.2003:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];369.1521:[C]([C][C]C(=N[C]C([C]C(=[C]C(N1[C]([C])[C]=[C]C1=O)=O)O[C])=[C]Cl)[O])[C];383.2048:[C]([C][C]C(=N[C]C([C]C(=[C]C([N][C]([C])[C])=O)O[C])=[C]Cl)[O])[C]C([C])([C])[C] 424.212885216 CNP0073008 C22H33ClN2O4 309.1322:[C16H23ClN2O2-H]+;327.1385:[C16H24ClN2O3]+;365.1936:[C20H29ClN2O2]+H+;366.1955:[C20H29ClN2O2+H]+H+;367.2003:[C20H29ClN2O2+2H]+H+;369.1521:[C18H24ClN2O4+H]+H+;383.2048:[C20H32ClN2O3]+ UHFFFAOYSA XXFDGELVIZKSQK 255.8649544519695 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0073008 0.6790285120591436
0.5991649086476342 InChI=1S/C23H28N4O4/c1-30-19-7-6-15(9-20(19)31-2)22-17(10-24-25-22)23(29)26-11-14-8-16(13-26)18-4-3-5-21(28)27(18)12-14/h6-7,9-10,14,16,18H,3-5,8,11-13H2,1-2H3,(H,24,25) 2167.0;2067.0;2020.0;1406.0;1113.0;1213.0;1396.0;1156.0;653.0 2 281.1356:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]nnc4-[c])=O)[C]12;282.1396:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]nnc4-[c])=O)[C]12;309.1322:[c][c]c([c])-c1c([c]nn1)C(N2[C][C]3[C][C]([C]2)[C]N([C]3)C([C])=O)=O;327.1385:[c]1[c]c([c]c(c1O[C])O[C])-c2c([c]nn2)C(N([C][C]([C])[C][N])[C])=O;365.1936:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c][c]c([c]4)O[C])=O)[C][N]1;366.1955:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c][c]c([c]4)O[C])=O)[C][N]1;367.2003:[C]([C])[C]1[C]2[C][C]([C]N([C]2)[C]c3[c]nnc3-c4[c][c]c(c([c]4)O[C])O[C])[C][N]1;369.1521:[c]1[c]c([c]c(c1[O])O[C])-c2c([c]nn2)C(N3[C][C]4[C][C]([C]3)[C]N([C]4)[C]=O)=O;383.2048:[C]([C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c]c(c([c]4)O[C])O[C])=O)[C][N]1 424.211055376 CNP0115224 C23H28N4O4 281.1356:[C16H19N4O-2H]+;282.1396:[C16H19N4O-H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H23N4O2+2H]+H+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA HFVRIMPWYHIAII 254.19470122995324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0115224 0.6676596942679681
0.5991649086476342 InChI=1S/C23H28N4O4/c1-30-20-7-6-15(9-21(20)31-2)17-10-18(25-24-17)23(29)26-11-14-8-16(13-26)19-4-3-5-22(28)27(19)12-14/h6-7,9-10,14,16,19H,3-5,8,11-13H2,1-2H3,(H,24,25) 2167.0;2067.0;2020.0;1406.0;1113.0;1213.0;1396.0;1156.0;653.0 2 281.1356:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]c(-[c])nn4)=O)[C]12;282.1396:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]c(-[c])nn4)=O)[C]12;309.1322:[c][c]c([c])-c1[c]c(C(N2[C][C]3[C][C]([C]2)[C]N([C]3)C([C])=O)=O)nn1;327.1385:[c]1[c]c([c]c(c1O[C])O[C])-c2[c]c(C(N([C][C]([C])[C][N])[C])=O)nn2;365.1936:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c][c]c([c]4)O[C])nn3)=O)[C][N]1;366.1955:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c][c]c([c]4)O[C])nn3)=O)[C][N]1;367.2003:[C]([C])[C]1[C]2[C][C]([C]N([C]2)[C]c3[c]c(-c4[c][c]c(c([c]4)O[C])O[C])nn3)[C][N]1;369.1521:[c]1[c]c([c]c(c1[O])O[C])-c2[c]c(C(N3[C][C]4[C][C]([C]3)[C]N([C]4)[C]=O)=O)nn2;383.2048:[C]([C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c]c(c([c]4)O[C])O[C])nn3)=O)[C][N]1 424.211055376 CNP0189046 C23H28N4O4 281.1356:[C16H19N4O-2H]+;282.1396:[C16H19N4O-H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H23N4O2+2H]+H+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA MABVJSKHAKNDCR 254.19470122995324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0189046 0.6666717798265104
0.5932986623418873 InChI=1S/C25H30NO5/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22/h6-11,14,21H,5,12-13,15-16H2,1-4H3/q+1 1684.0;1584.0;1584.0;1324.0;1125.0;1225.0;1530.0;1113.0;1324.0 2 281.1356:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C]2[c]c([C][C][N+]2([C])[C])[c])=O;282.1396:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C]2[c]c([C][C][N+]2([C])[C])[c])=O;309.1322:[C](=[C]c([c])[c])C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;327.1385:[C](=[C][c][c])C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c(c2O[C])O[C]O3)=O;365.1936:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2c3c([C][C][N+]2[C])[c][c][c]c3O[C])=O)[c][c]1;366.1955:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2c3c([C][C][N+]2[C])[c][c][c]c3O[C])=O)[c][c]1;367.2003:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]c2c([C][C])[c][c]c(c2O[C])O[C])=O)[c][c]1;369.1521:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C](c2[c][c]c3c(c2O[C])O[C]O3)[N+]([C])[C])=O;383.2048:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2[c]c([C][C][N+]2([C])[C])[c]c3[c]O[C]O3)=O)[c][c]1 424.21184948009 CNP0373958 C25H30NO5+ 281.1356:[C18H20NO2-H]+;282.1396:[C18H20NO2]+;309.1322:[C19H19NO3]+;327.1385:[C19H22NO4-H]+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H24O4+2H]+H+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA KVABLDHEQSMFLE 251.7059561357248 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0373958 0.6904426982999722
0.5890908639912081 InChI=1S/C25H29NO5/c1-5-28-22-13-16-9-10-26-15-19-17(11-20(26)18(16)14-23(22)29-6-2)12-21(27)25(31-8-4)24(19)30-7-3/h11-15H,5-10H2,1-4H3/p+1 796.0;696.0;796.0;1684.0;1203.0;1303.0;920.0;960.0 2 281.1356:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C];282.1396:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C];309.1322:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C][C]=O;327.1385:[C]([C])OC=1C2=[C][N+]3[C][C][c]c([c][c][O])C3=[C]C2=[C]C(C1O[C][C])=O;365.1936:[C]([C])Oc1[c]c2c([C][C][N+]3[C]=C4C([C]=C23)=[C][C]C(=C4O[C][C])O[C][C])[c][c]1;366.1955:[C]([C])Oc1[c]c2c([C][C][N+]3[C]=C4C([C]=C23)=[C][C]C(=C4O[C][C])O[C][C])[c][c]1;369.1521:[C]([C])OC=1C2=[C][N+]3[C][C]c4[c]c(c([c]c4C3=[C]C2=[C]C(C1O[C][C])=O)[O])[O];383.2048:[C]([C])Oc1[c]c2[C][C][N+]3[C]=C([C][C]=C3c2[c]c1O[C][C])C(=[C]O[C][C])O[C][C] 424.21184948008994 CNP0089024 C25H30NO5+ 281.1356:[C18H20NO2-H]+;282.1396:[C18H20NO2]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H19NO4+H]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;369.1521:[C21H20NO5+2H]+H+;383.2048:[C23H29NO4]+ UHFFFAOYSA ZLGDLEKWPLBZFA 249.920804787324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0089024 0.6733439853659845
0.585791768790902 InChI=1S/C23H28N4O4/c24-18(13-16-8-10-17(28)11-9-16)23(31)27-12-4-7-20(27)22(30)26-19(21(25)29)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-20,28H,4,7,12-14,24H2,(H2,25,29)(H,26,30) 908.0;753.0;853.0;1001.0;1877.0;1224.0 2 327.1385:[C]1[C][C]N([C]1C(=N[C]([C])C(=[N])[O])[O])C([C]([C]c2[c][c][c][c][c]2)[N])=O;365.1936:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]N2C([C][C]c3[c][c]c([c][c]3)[O])=O)[O];366.1955:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]N2C([C][C]c3[c][c]c([c][c]3)[O])=O)[O];367.2003:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])[N]C([C]([C]c2[c][c]c([c][c]2)[O])[N])=O)[O];369.1521:[c]([c])c([c][c])[C][C](C(=[N])[O])N=C([C][N]C([C]([C]c1[c][c]c([c][c]1)[O])[N])=O)[O];383.2048:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C][C]N2C([C]([C]c([c])[c][c])[N])=O)[O] 424.211055376 CNP0347272 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C22H23N2O3+H]+H+;366.1955:[C22H23N2O3+2H]+H+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA KKLJGAZXRLWHMB 248.52116921676992 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0347272 0.6695161241963596
0.5848729114197722 InChI=1S/C23H28N4O4/c1-15(28)25-8-6-18(7-9-25)26-12-16-11-17(14-26)20-5-4-19(23(30)27(20)13-16)24-22(29)21-3-2-10-31-21/h2-5,10,16-18H,6-9,11-14H2,1H3,(H,24,29) 1201.0;1048.0;710.0;610.0;1570.0;405.0 2 327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)[C][C][C][N]C([C])=O)c12)=O)[N][C]=O;365.1936:[c]1[c][c]oc1[C][N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]5[C][C][N][C][C]5)[C]n3c2=O;366.1955:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]([C][C])[C][C])[C]n3c2=O)=O;367.2003:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]([C][C])[C][C])[C]n3c2=O)=O;369.1521:[c]1[c]c(c(nc1[C][C][N][C]2[C][C]N([C][C]2)C([C])=O)=O)[N]C(c([c])o[c][c])=O;383.2048:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]5[C][C][N][C][C]5)[C]n3c2=O)=O 424.21105537599993 CNP0018639 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H21N4O4]+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA FTPKWONYYPZYRT 248.13134552790527 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0018639 0.6554021239800664
0.5795414296902807 InChI=1S/C25H29NO5/c1-15(2)11-26(12-16(3)4)13-19-20(27)7-6-18-24(28)23(31-25(18)19)10-17-5-8-21-22(9-17)30-14-29-21/h5-10,15-16,27H,11-14H2,1-4H3/p+1 1225.0;1772.0;1572.0;1168.0;1268.0;1416.0;405.0;1144.0 2 279.0379:[c]1[c]c2C(C(=[C]c3[c][c]c(c([c]3)[O])[O])Oc2c([C])c1[O])=O;309.1322:[c]1[c]c2C(C(=[C]c([c][c])[c])Oc2c([C][N+]([C])[C][C]([C])[C])c1[O])=O;327.1385:[c]1[c]c([c]c2c1O[C]O2)[C]=C3C([c]c([c][C][N+]([C])[C][C]([C])[C])O3)=O;365.1936:[c]1[c]c2C(C(=[C]c3[c][c][c][c][c]3)Oc2c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])=O;366.1955:[c]1[c]c2C(C(=[C]c3[c][c][c][c][c]3)Oc2c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])=O;367.2003:[c]1[c][c]c(c([C][N+]([C][C]([C])[C])[C][C]([C])[C])c1[O])O[C]=[C]c2[c][c]c([c][c]2)[O];369.1521:[c]1[c]c2C(C(=[C]c3[c][c]c4c([c]3)O[C]O4)Oc2c([C][N+][C][C]([C])[C])c1[O])=O;383.2048:[c]1[c][c]c(c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])O[C]=[C]c2[c][c]c3c([c]2)O[C]O3 424.21184948008994 CNP0295822 C25H30NO5+ 279.0379:[C16H9O5-2H]+;309.1322:[C19H21NO3-2H]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H28NO3]+H+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA JYCCUAQPYPPWOO 245.8694734025835 279.0379_16.7;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0295822 0.6702435642935682
0.5749883557545001 InChI=1S/C25H29NO5/c1-29-20-7-5-18(6-8-20)16-24-25(28)22-10-9-21(17-23(22)31-24)30-15-13-26-12-3-2-4-19(26)11-14-27/h5-10,16-17,19,27H,2-4,11-15H2,1H3/p+1 1213.0;1920.0;1044.0;1044.0;1144.0;653.0;1156.0 2 309.1322:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c([c]c3O2)O[C][C][N+][C][C])=O;327.1385:[c][c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C][C][N+]([C])[C]([C])[C][C][O])=O;365.1936:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];366.1955:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];367.2003:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];369.1521:[c]1[c]c([c][c]c1O[C])[C]=C2C(c3[c][c]c([c]c3O2)O[C][C][N+][C][C][C][O])=O;383.2048:[C]1[C][C][C]([C][C][O])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)[O] 424.21184948009 CNP0048083 C25H30NO5+ 309.1322:[C19H16NO3+2H]+H+;327.1385:[C19H21NO4]+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA RJOJYNCFEONWSD 243.9378394699557 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0048083 0.677623678165485
0.5710645876562312 InChI=1S/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,20,24-25,28H,2-7,10-11H2,1H3,(H,26,30) 1349.0;1013.0;970.0;970.0;696.0;710.0 2 327.1385:[c]1[c]c([c]c2c3[C][C][N][C]([c]c(nc(n[C][C])[O])[O])c3nc12)O[C];365.1936:[C]1[C][C][C][C]([C][C]1)nc(nc([c][C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3)[O])[O];366.1955:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)[O])[c][O])=O;367.2003:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)[O])[c][O])=O;369.1521:[C]([C])[C]n1c(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])c(nc1[O])[O])=O;383.2048:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])[c][O])=O 424.211055376 CNP0132632 C23H28N4O4 327.1385:[C17H18N4O3]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA HQECRVLCHNZMNR 242.27318747675685 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0132632 0.6469967064610711
0.5684931109871323 InChI=1S/C23H28N4O4/c1-2-31-19-8-6-18(7-9-19)25-21(28)10-11-24-23(30)26-13-16-12-17(15-26)20-4-3-5-22(29)27(20)14-16/h3-9,16-17H,2,10-15H2,1H3,(H,24,30)(H,25,28) 1684.0;1324.0;920.0;1277.0;1377.0;1056.0;917.0 2 309.1322:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=N[C][C]C([N][c][c])=O)c12)=O;327.1385:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C][C]C([N][c][c])=O)[O])c12)=O;365.1936:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=N[C][C]C([N]c4[c][c][c][c][c]4)=O)c12)=O;366.1955:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;367.2003:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;369.1521:[c]1[c]c([c][c]c1[O])[N]C([C][C]N=C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)[O])=O;383.2048:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])=O 424.21105537599993 CNP0375134 C23H28N4O4 309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H22N4O2+2H]+H+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H27N4O3]+ UHFFFAOYSA XMZFVIHXDZKBHP 241.18224284000104 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0375134 0.6489760544114632
0.5654970098678722 InChI=1S/C23H28N4O4/c1-13(20(28)24-14-6-4-5-7-14)27-21(29)23(2)19-16(10-11-26(23)22(27)30)17-12-15(31-3)8-9-18(17)25-19/h8-9,12-14,25H,4-7,10-11H2,1-3H3,(H,24,28) 915.0;970.0;1070.0;1170.0;696.0;1058.0 2 327.1385:[c]1[c]c([c]c2c3[C][C][N]C([C])(c3nc12)C([N][C]([C])C(=[N])[O])=O)O[C];365.1936:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];366.1955:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];367.2003:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];369.1521:[c]1[c]c([c]c2c3[C][C]N4C(N([C]([C])C(=N[C])[O])C(C4([C])c3nc12)=O)=O)O[C];383.2048:[C]1[C][C][C]([C]1)N=C([C][N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[O] 424.211055376 CNP0349607 C23H28N4O4 327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA WXGATQKMVMUQEW 239.9111519969408 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0349607 0.6466835703686605
0.5461892641817039 InChI=1S/C23H28N4O4/c28-20-8-4-7-19-17-9-16(13-26(19)20)11-25(14-17)21(29)10-18-22(30)27(23(31)24-18)12-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,24,31) 908.0;1013.0;1113.0;1213.0;1392.0;653.0 2 327.1385:[C]1[C][C]C(N2[C][C]3[C][C]([C]N([C]3)C([C][C]4C(N([C])[C]=N4)=O)=O)[C]12)=O;365.1936:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;366.1955:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;367.2003:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;369.1521:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C][C]N([C][C][C]3)[C]=O)=O)N=C2[O])=O;383.2048:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=C2[O])=O 424.211055376 CNP0412493 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA TYZUMFAJMLBQHP 231.71987347698027 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0412493 0.6326368831453605
0.5401851306262876 InChI=1S/C23H28N4O4/c28-21-5-1-4-20-17-9-16(12-27(20)21)11-25(13-17)7-6-24-23(30)18-10-22(29)26(14-18)15-19-3-2-8-31-19/h1-5,8,16-18H,6-7,9-15H2,(H,24,30) 1158.0;1013.0;1113.0;1213.0;1570.0;653.0 2 327.1385:[c]1[c][c]c(n2[C][C][C][C]([C][N][C][C]N=C([C]3[C]C([N][C]3)=O)[O])c12)=O;365.1936:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;366.1955:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;367.2003:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;369.1521:[c]1[c][c]c(nc1[C][C][N][C][C]N=C([C]2[C]C(N([C]2)[C]c([c])o[c][c])=O)[O])=O;383.2048:[c]1[c][c]oc1[C][N][C][C]C(=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)[O] 424.211055376 CNP0411332 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA NHJPOQJLVGKCER 229.1726299498041 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0411332 0.6303168219057359
0.5196325301224308 InChI=1S/C23H28N4O4/c28-20-9-8-18(25-22(29)19-7-4-10-31-19)21-16-11-15(13-27(20)21)12-26(14-16)23(30)24-17-5-2-1-3-6-17/h4,7-10,15-17H,1-3,5-6,11-14H2,(H,24,30)(H,25,29) 1148.0;1277.0;1277.0;1377.0;696.0;917.0 2 327.1385:[c]1[c][c]oc1C([N]c2[c][c][c]n3[C][C]4[C][C]([C]N([C]4)C(=[N])[O])c23)=O;365.1936:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;366.1955:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;367.2003:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;369.1521:[c]1[c][c]oc1C([N]c2[c][c]c(n3[C][C]4[C][C]([C]N([C]4)C(=N[C][C])[O])c23)=O)=O;383.2048:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3)[O] 424.211055376 CNP0122658 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H27N4O3]+ UHFFFAOYSA AKPABOISBVHFKF 220.45322387449124 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0122658 0.6144440862458049
0.5013635781855965 InChI=1S/C23H28N4O4/c28-21-19(25-23(29)24-16-7-3-1-4-8-16)18-15-30-22(31-18)20(21)27-13-11-26(12-14-27)17-9-5-2-6-10-17/h1-10,18-22,28H,11-15H2,(H2,24,25,29) 1629.0;1529.0;865.0;1668.0;1668.0;1768.0;1934.0;1530.0 2 281.1356:[C]1[C][N][C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=N[c])[O])[O];282.1396:[C]1[C][N][C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=N[c])[O])[O];327.1385:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]3[C][C]([C]4[C]O[C]3O4)[N]C(=[N])[O];365.1936:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];366.1955:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];367.2003:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];369.1521:[c]1[c][c][c]c([c]1)[N][C][C][N][C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=Nc([c][c])[c])[O])[O];383.2048:[c]1[c][c][c]c([c]1)N=C([N][C]2[C]([C])O[C][C]([C]2[O])[N][C][C][N]c3[c][c][c][c][c]3)[O] 424.21105537599993 CNP0045795 C23H28N4O4 281.1356:[C12H18N4O4-H]+;282.1396:[C12H18N4O4]+;327.1385:[C17H21N4O3-2H]+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H22N4O4-H]+;383.2048:[C21H24N4O3+2H]+H+ UHFFFAOYSA KQFKNZNNBIFYEZ 212.70265184942124 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0045795 0.6028878021315981
0.4984415594731824 InChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3 896.0;1672.0;448.0;1584.0;1572.0;1572.0;896.0 2 281.1356:[C]([C][C]=[C][C])C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O];282.1396:[C]([C][C]=C([C])[C])C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O];309.1322:[C]([C][C]=[C][C])C([C])=[C][C]c1c(c([C]=O)c([C])c(c1[O])Cl)[O];365.1936:[C]([C][C]=C([C])[C][C][C]C([C])([C])[O])C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O];366.1955:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])C([C])=[C][C][c]c(c(c([C])[c])Cl)[O];367.2003:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])C([C])=[C][C][c]c(c(c([C])[c])Cl)[O];383.2048:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])[C]=[C][C]c1c([c]c([C])c(c1[O])Cl)[O] 424.201651836 CNP0256358 C23H33ClO5 281.1356:[C16H19ClO2+2H]+H+;282.1396:[C16H21ClO2+H]+H+;309.1322:[C17H20ClO3+H]+H+;365.1936:[C21H30ClO3]+;366.1955:[C21H31ClO3]+;367.2003:[C21H31ClO3]+H+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA DVURAWKKNXOYHO 211.46299034243 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;383.2048_29.1 7 11 1149 1149_CNP0256358 0.679676787151686
0.4662717776024758 InChI=1S/C23H28N4O4/c28-21(20-7-4-10-31-20)25-18-8-9-19-16-11-15(13-27(19)22(18)29)12-26(14-16)23(30)24-17-5-2-1-3-6-17/h4,7-10,15-17H,1-3,5-6,11-14H2,(H,24,30)(H,25,28) 1148.0;1715.0;1815.0;1449.0;696.0;1306.0 2 327.1385:[c]1[c][c]oc1[C][N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=[N])[O])[C]n3c2=O;365.1936:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C([c][c])=O;366.1955:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C([c][c])=O;367.2003:[C]([C])[C][C]([C][C])N=C(N1[C][C][C][C]([C]1)[c][c][c][c][N]C(c2[c][c][c]o2)=O)[O];369.1521:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=N[C][C])[O])[C]n3c2=O)=O;383.2048:[C]([C])[C][C]([C][C])N=C(N1[C][C]([C][C]([C]1)[c][c][c][c][N]C(c2[c][c][c]o2)=O)[C])[O] 424.21105537599993 CNP0312800 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H26N3O3-H]+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H28N3O3]+H+ UHFFFAOYSA KPOJKAWFZXWIIW 197.8150146795793 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0312800 0.5822073540129017
0.4558563002869418 InChI=1S/C23H28N4O4/c1-29-16-8-6-15(7-9-16)22(28)25-18-12-30-21-19(13-31-20(18)21)27-23-24-11-10-17(26-23)14-4-2-3-5-14/h6-11,14,18-21H,2-5,12-13H2,1H3,(H,25,28)(H,24,26,27) 1156.0;1944.0;1585.0;1685.0;696.0;1324.0 2 327.1385:[c]1[c]c([c][c]c1O[C])C([N][C][C]2[C][C]([C]O2)[N]c3n[c][c][c]n3)=O;365.1936:[C]1[C][C][C]([C]1)c2[c][c]nc(n2)[N][C]3[C]O[C]([C]([C])[N]C(c([c][c])[c][c])=O)[C]3;366.1955:[C]1[C][C][C]([C]1)c([c])n[c][N][C]2[C]O[C]3[C]([C]O[C]23)[N]C(c4[c][c][c][c][c]4)=O;367.2003:[C]1[C][C][C]([C]1)c([c])n[c][N][C]2[C]O[C]3[C]([C]O[C]23)[N]C(c4[c][c][c][c][c]4)=O;369.1521:[c]1[c]c([c][c]c1O[C])C([N][C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4)=O;383.2048:[C]1[C][C][C]([C]1)c2[c][c]nc(n2)[N][C]3[C]O[C]4[C]([C]O[C]34)[N]C(c([c][c])[c][c])=O 424.21105537599993 CNP0027392 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H25N4O2]+;366.1955:[C21H23N3O3]+H+;367.2003:[C21H23N3O3+H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA QUQOYZNSFPARQX 193.3962660075897 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0027392 0.5866866873350418
0.3024093879681853 InChI=1S/C23H28N4O4/c28-20(14-29-16-8-2-1-3-9-16)25-18-12-30-22-19(13-31-21(18)22)27-23-24-11-10-17(26-23)15-6-4-5-7-15/h1-3,8-11,15,18-19,21-22H,4-7,12-14H2,(H,25,28)(H,24,26,27) 908.0;1156.0;1585.0;1585.0;696.0;1604.0 2 281.1356:[c]1[c][c]nc(n1)[N][C]2[C]O[C]3[C]([C]O[C]23)N=C([C][O])[O];327.1385:[c]1[c][c][c]c([c]1)O[C]C(=N[C][C]2[C][C]([C]O2)[N]c3n[c][c][c]n3)[O];366.1955:[c]1[c][c][c]c([c]1)O[C][C]=N[C]2[C]O[C]3[C]([C]O[C]23)[N][c]n[c][C]4[C][C][C][C]4;367.2003:[c]1[c][c][c]c([c]1)O[C][C]=N[C]2[C]O[C]3[C]([C]O[C]23)[N][c]n[c][C]4[C][C][C][C]4;369.1521:[c]1[c][c][c]c([c]1)O[C]C(=N[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4)[O];383.2048:[c]1[c][c][c]c([c]1)O[C]C(=N[C][C]2[C][C]([C]O2)[N]c3n[c][c]c([C]([C])[C][C])n3)[O] 424.21105537599993 CNP0056117 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;327.1385:[C17H17N4O3+H]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H24N4O3+2H]+H+ UHFFFAOYSA AHMZEFOQGGWIJF 128.29667244233298 281.1356_133.2;327.1385_26.2;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0056117 0.4927371932800811
0.2741733198177291 InChI=1S/C23H28N4O4/c1-14-6-8-16(9-7-14)25-23(28)31-19-13-30-20-18(12-29-21(19)20)27-22-24-11-10-17(26-22)15-4-2-3-5-15/h6-11,15,18-21H,2-5,12-13H2,1H3,(H,25,28)(H,24,26,27) 1730.0;1156.0;2145.0;2045.0;696.0;1492.0 2 281.1356:[C]1[C][C][C]([C]1)[c]n[c][N][C]2[C]O[C]3[C]([C]O[C]23)O[C]=O;327.1385:[c]1[c]c([C])[c][c]c1[N]C(=O)O[C]2[C]O[C]([C][N]c3n[c][c][c]n3)[C]2;366.1955:[C]1[C][C][C]([C]1)[c]n[c][N][C]([C])[C]2[C][C]([C]O2)OC([N]c3[c][c]c([C])[c][c]3)=O;367.2003:[C]1[C][C][C]([C]1)[c]n[c][N][C]([C])[C]2[C][C]([C]O2)OC([N]c3[c][c]c([C])[c][c]3)=O;369.1521:[c]1[c]c([C])[c][c]c1[N]C(=O)O[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4;383.2048:[C]([C])[C]([C][C])c1[c][c]nc(n1)[N][C][C]O[C][C]OC([N]c2[c][c]c([C])[c][c]2)=O 424.2110553760001 CNP0109388 C23H28N4O4 281.1356:[C14H18N2O4+2H]+H+;327.1385:[C17H17N4O3+H]+H+;366.1955:[C21H26N3O3-2H]+;367.2003:[C21H26N3O3-H]+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA YUPHCZNXSRAFHS 116.31756818602072 281.1356_133.2;327.1385_26.2;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0109388 0.46983928071363035
0.2673576248545065 InChI=1S/C21H32N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-21(13-7-6-8-14-21)19(25)22-16(2)18(24)28-20(3,4)5/h9-12,16,23H,6-8,13-14H2,1-5H3,(H,22,25) 1256.0;927.0;1027.0;696.0;1584.0;460.0;1418.0 2 279.0379:[c]1[c]c([C])[c][c]c1S([N][C]C(=N[C]([C])[C]=O)[O])(=O)=O;281.1356:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N]S(c2[c][c]c([C])[c][c]2)=O;282.1396:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N]S(c2[c][c]c([C])[c][c]2)=O;309.1322:[C]1[C][C][C]C([C]1)(C(=N[C][C])[O])[N]S(c2[c][c][c][c][c]2)(=O)=O;327.1385:[C]1[C][C][C]C([C]1)([C]=N[C]([C])C(=O)OC([C])([C])[C])[N]S([c])(=O)=O;369.1521:[C]1[C][C][C]C([C]1)(C(=N[C]([C])C(=O)[O])[O])[N]S(c2[c][c]c([C])[c][c]2)(=O)=O;383.2048:[c]1[c]c([C])[c][c]c1S([N]C([C][C])([C])C(=N[C]([C])C(=O)OC([C])([C])[C])[O])=O 424.203193124 CNP0201888 C21H32N2O5S 279.0379:[C12H13N2O4S-2H]+;281.1356:[C14H19N2O2S+H]+H+;282.1396:[C14H19N2O2S+2H]+H+;309.1322:[C15H20N2O3S]+H+;327.1385:[C15H23N2O4S]+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA IAIWRCIFKMZRAQ 113.42602110132698 279.0379_16.7;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0201888 0.4674027887884602
1.0 InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20-22H,2,8-17H2,1,3-7H3 796.0;696.0;696.0;360.0;1044.0;460.0;796.0;954.0;1044.0;796.0;796.0;696.0;796.0;348.0;448.0;908.0;1156.0 2 67.0537:[C]([C][C])[C]=[C];69.0703:[C]([C][C])[C]=[C];71.0849:[C]([C])[C]([C])[C];81.0691:[C]([C])C(=[C])[C][C];83.0859:[C][C][C][C]([C])[C];95.0862:[C](=[C])[C]([C])[C]([C])[C];97.1015:[C]([C][C])[C]([C])[C][C];107.0857:[C]1[C][C][C]([C])[C]C1=[C];109.101:[C]1[C][C][C]([C])[C]C1=[C];121.1011:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1182:[C]1[C][C]C([C])([C])[C]C1=[C];192.1827:[C]1[C][C]C([C])([C])[C]([C][C][C]([C])[C])C1=[C];237.1432:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C];265.1743:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C];377.302:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C]2C(=[C])[C][C][C]C2([C])[C];378.3068:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C]2C(=[C])[C][C][C]C2([C])[C];379.3077:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C][C][C][C]1C(=[C])[C][C][C]C1([C])[C] 408.323959888 CNP0134833 C25H44O4 67.0537:[C5H8-H]+;69.0703:[C5H8]+H+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H12-H]+;109.101:[C8H12]+H+;121.1011:[C9H14-H]+;123.1182:[C9H15]+;192.1827:[C14H25-H]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA QBFWTWXSXJFPRL 374.6769100236281 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 17 41 1666 1666_CNP0134833 0.38665157920659143
0.9985012990979872 InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20,22H,8-17H2,1-7H3 1044.0;796.0;696.0;360.0;1044.0;460.0;796.0;954.0;1044.0;796.0;796.0;696.0;796.0;348.0;448.0;908.0;1320.0 2 67.0537:[C]([C])[C]=[C][C];69.0703:[C]([C])[C]([C])[C];71.0849:[C]([C])[C]([C])[C];81.0691:[C]([C])C([C])=[C][C];83.0859:[C][C][C][C]([C])[C];95.0862:[C]([C])=C([C])[C]([C])[C];97.1015:[C]([C][C])[C]([C])[C][C];107.0857:[C]1[C][C]C([C])([C])[C]=[C]1;109.101:[C]1[C][C]C([C])([C])[C]=[C]1;121.1011:[C]1[C][C]C([C])([C])C([C])=[C]1;123.1182:[C]1[C][C]C([C])([C])[C]=C1[C];192.1827:[C]1[C][C]C([C])([C])C([C][C][C]([C])[C])=C1[C];237.1432:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C];265.1743:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C];377.302:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C]C2=C([C])[C][C][C]C2([C])[C];378.3068:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C]C2=C([C])[C][C][C]C2([C])[C];379.3077:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C][C][C]C1=C([C])[C][C][C]C1([C])[C] 408.323959888 CNP0134827 C25H44O4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H12-H]+;109.101:[C8H12]+H+;121.1011:[C9H14-H]+;123.1182:[C9H15]+;192.1827:[C14H25-H]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H25O3]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA GJIDDUBOWGAKMM 374.1153814006123 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 17 41 1666 1666_CNP0134827 0.38554839470068925
0.9959741224623204 InChI=1S/C25H44O4/c1-14(13-26)4-3-5-15(2)24-20-9-8-19-18-7-6-17(27)10-16(18)11-22(28)25(19)21(20)12-23(24)29/h14-29H,3-13H2,1-2H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;696.0;1056.0;796.0;908.0;1256.0;1056.0;1492.0;796.0 2 67.0537:[C]([C])[C]([C])[C];69.0703:[C]([C])[C]([C])[C];71.0849:[C][C][C][C][C];81.0691:[C]([C][C])[C]([C])[C];83.0859:[C]([C][C])[C]([C])[C];95.0862:[C]1[C][C][C][C]([C])[C]1;97.1015:[C]([C][C][C][C])[C][C];109.101:[C]([C][C][C][C])[C]([C])[C];121.1011:[C]([C][C][C]([C])[C])[C]([C])[C];123.1182:[C]([C][C][C]([C])[C])[C]([C])[C];237.1432:[C]1[C][C]2[C][C]([C][C][O])[C][C]([C]2[C]([C][C][O])[C]1)[O];265.1743:[C]1[C][C]([C][C]2[C][C]([C]3[C]([C][C][C][C]3[C][C][O])[C]12)[O])[O];377.302:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C][C]4[C][C]([C]3[C]2[C][C]1[O])[O])[O])[C][C];378.3068:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C][C]4[C][C]([C]3[C]2[C][C]1[O])[O])[O])[C][C];379.3077:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]([C][C])[C]([C])[C][C]([C]3[C]2[C][C]1[O])[O])[C]([C])[C][O] 408.32395988799993 CNP0138785 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H10]+H+;97.1015:[C7H14-H]+;109.101:[C8H15-2H]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H22O3-H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H42O3]+H+ UHFFFAOYSA FSTVCFLDBGZBCG 373.16850666767687 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 15 41 1666 1666_CNP0138785 1.0
0.9810412332341204 InChI=1S/C25H44O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,18,20-21,26,28H,8-17H2,1-6H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;1191.0;1156.0;1056.0;1244.0;1044.0;1244.0;1044.0;1244.0;796.0 2 67.0537:[C][C][C]([C])[C];69.0703:[C][C][C]([C])[C];71.0849:[C][C][C]([C])[C];81.0691:[C][C][C]([C])[C][C];83.0859:[C][C][C]([C])[C][C];95.0862:[C]([C][C]([C])[C][C])[C];97.1015:[C]([C][C]([C])[C][C])[C];107.0857:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1182:[C]1[C][C][C]([C])[C]([C])[C]1[C];237.1432:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1([C])[C]O[C]=O;265.1743:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C])[O])C1([C])[C]O[C]=O;377.302:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C]([C])[C])[O];378.3068:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C]([C])[C])[O];379.3077:[C]([C][C]([C])[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C]C([C])=[C])[C]2[C][C]C1([C])[O] 408.323959888 CNP0150844 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA CSXQRUZQGRCJDJ 367.5734978739297 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 16 41 1666 1666_CNP0150844 0.3962517004052832
0.9810412332341204 InChI=1S/C25H44O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h16,19-21,26,28H,7-15,17H2,1-6H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;1191.0;1156.0;1056.0;1244.0;1044.0;1244.0;1044.0;1244.0;796.0 2 67.0537:[C][C][C]([C])[C];69.0703:[C][C][C]([C])[C];71.0849:[C][C][C]([C])[C];81.0691:[C][C][C]([C])[C][C];83.0859:[C][C][C]([C])[C][C];95.0862:[C]([C][C]([C])[C][C])[C];97.1015:[C]([C][C]([C])[C][C])[C];107.0857:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1182:[C]1[C][C][C]([C])[C]([C])[C]1[C];237.1432:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1([C])[C]O[C]=O;265.1743:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C])[O])C1([C])[C]O[C]=O;377.302:[C]([C][C]([C])[C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];378.3068:[C]([C][C]([C])[C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];379.3077:[C]([C][C]([C])[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C][C]=[C][C])[C]2[C][C]C1([C])[O] 408.323959888 CNP0280238 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA DNPNGMPLSLKKCQ 367.5734978739297 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 16 41 1666 1666_CNP0280238 0.3972416451109186
0.947634589853646 InChI=1S/C25H44O4/c1-22(2)18-14-11-9-7-5-3-4-6-8-10-12-15-19-23(27)25(29)24(28)20-16-13-17-21-26/h22-29H,3-12,14-15,18-19,21H2,1-2H3 796.0;348.0;348.0;348.0;448.0;796.0;796.0;796.0;796.0;896.0;796.0 2 69.0703:[C]([C])[C][C][C];71.0849:[C]([C])[C]([C])[C];83.0859:[C]([C])[C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];149.0239:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];150.0269:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];225.1107:[C]([C])[C][C][C]([C]([C](C#CC#C[C][O])[O])[O])[O];237.1432:[C]([C])[C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];265.1743:[C]([C][C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];377.302:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];378.3068:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O] 408.323959888 CNP0435747 C25H44O4 69.0703:[C5H10-H]+;71.0849:[C5H11]+;83.0859:[C6H12-H]+;97.1015:[C7H14-H]+;149.0239:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;225.1107:[C12H17O4]+;237.1432:[C14H19O3+H]+H+;265.1743:[C16H23O3+H]+H+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+ UHFFFAOYSA XIXVRAUWGTZFDK 355.0567999578723 69.0703_22.0;71.0849_20.0;83.0859_28.5;97.1015_20.5;149.0239_229.8;150.0269_28.0;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8 11 41 1666 1666_CNP0435747 0.37922590864202954
0.8333217483448708 InChI=1S/C23H41N3O3/c1-15(16-7-5-4-6-8-16)17-9-10-22(2,28)18-14-20(27)23(29,19(18)13-17)11-12-26-21(24)25-3/h16-20,27-29H,1,4-14H2,2-3H3,(H3,24,25,26)/p+1 1044.0;796.0;696.0;765.0;1044.0;348.0;696.0;405.0;960.0;1060.0;1408.0;348.0;796.0;696.0;1156.0;1201.0;796.0;853.0 2 67.0537:[C][C][C][C]=[C];69.0703:[C]([C][C][C])[C];71.0849:[C]([C][C][C])[C];81.0691:[C][C][C]([C])[C]=[C];83.0859:[C]1[C][C][C][C][C]1;95.0862:[C]1[C][C][C][C]([C]1)[C];97.1015:[C]1[C][C][C][C]([C]1)[C];107.0857:[C]1[C][C][C][C]([C]1)[C][C];109.101:[C]1[C][C][C][C]([C]1)[C]=[C];121.1011:[C]1[C][C][C][C]([C]1)C(=[C])[C];123.1182:[C]1[C][C][C][C]([C]1)C(=[C])[C];192.1827:[C]1[C][C][C][C]([C]1)C(=[C])[C]([C][C][C][C])[C];225.1107:[C]([C]C1([C][C]([C][C]1[O])C([C])([C])[O])[O])[N][C]=[N+];237.1432:[C]1[C][C]([C][C]2[C]([C][C](C2([C])[O])[O])C1([C])[O])[C]=[C];265.1743:[C]1[C][C]([C][C]2[C]([C][C](C2([C][C][N])[O])[O])C1([C])[O])[C]=[C];377.302:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]3[C][C]C([C][C][N]C(=[N+])[N])([C]3[C]2)[O])[O];378.3068:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]([C])[C]([C]2)[C]([C][C][N]C(=[N+])[N][C])[O])[O];379.3077:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]3[C][C](C([C][C][N][C]=[N+])([C]3[C]2)[O])[O])[O] 408.3220686240901 CNP0068937 C23H42N3O3+ 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H11]+;95.0862:[C7H11]+;97.1015:[C7H11+H]+H+;107.0857:[C8H12-H]+;109.101:[C8H13]+;121.1011:[C9H14-H]+;123.1182:[C9H14]+H+;192.1827:[C14H22+H]+H+;225.1107:[C11H19N2O3-2H]+;237.1432:[C14H22O3-H]+;265.1743:[C15H25NO3-2H]+;377.302:[C22H37N3O2+H]+H+;378.3068:[C22H40N3O2]+;379.3077:[C22H37N2O3+H]+H+ UHFFFAOYSA GVGSJJACLILKTL 312.22641772534365 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 18 41 1666 1666_CNP0068937 0.3520696814096676
0.7738750066776617 InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3 796.0;696.0;348.0;796.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;796.0;896.0;708.0;972.0 2 67.0537:[C]([C])[C][C]=[C];69.0703:[C]([C])[C][C]=[C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C]=[C];83.0859:[C]([C])[C][C][C]=[C];95.0862:[C]([C])[C][C][C][C]=[C];97.1015:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];123.1182:[C]([C])[C][C][C][C][C][C]=[C];192.1827:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C];237.1432:[C]([C])[C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];265.1743:[C]([C])[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];377.302:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];378.3068:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];379.3077:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 408.323959888 CNP0077460 C25H44O4 67.0537:[C5H8-H]+;69.0703:[C5H8]+H+;71.0849:[C5H11]+;81.0691:[C6H10-H]+;83.0859:[C6H10]+H+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;109.101:[C8H14-H]+;123.1182:[C9H16-H]+;192.1827:[C14H26-2H]+;237.1432:[C14H21O3]+;265.1743:[C16H24O3]+H+;377.302:[C24H42O3-H]+;378.3068:[C24H42O3]+;379.3077:[C24H42O3]+H+ UHFFFAOYSA WSLKVXXQIATOBK 289.9530962465009 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 15 41 1666 1666_CNP0077460 0.3771069549834862
0.7083259624359858 InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3 1044.0;796.0;348.0;1068.0;1044.0;796.0;1056.0;808.0;1044.0;796.0;1244.0;1044.0;1244.0;1044.0;960.0;796.0;696.0;1068.0;1068.0 2 67.0537:[C]([C])[C][C]=[C];69.0703:[C]([C])[C][C][C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C]=[C];83.0859:[C]([C])[C][C][C][C];95.0862:[C]([C])[C][C][C][C]=[C];97.1015:[C]([C])[C][C][C][C][C];107.0857:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];121.1011:[C]([C])[C][C][C][C][C][C]=[C];123.1182:[C]([C])[C][C][C][C][C][C]=[C];141.0165:[C]12[C]C(=O)OC1([C])O[C]O2;167.0331:[C]([C])=C1[C]2C([C])(O[C]O2)OC1=O;225.1107:[C]([C])[C][C][C][C]=C1[C]2C([C])(O[C]O2)OC1=O;237.1432:[C]([C])[C][C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O];265.1743:[C]([C])[C][C][C][C][C][C][C][C]OC1([C])[C]C(=[C])C(=O)O1;377.302:[C]([C])[C][C][C][C][C][C][C][C]OC1([C])[C]C(=[C][C][C][C][C][C][C][C][C])C(=O)O1;378.3068:[C]([C])[C][C][C][C][C][C][C][C]=[C]C(=O)O[C]([C])O[C][C][C][C][C][C][C][C][C][C];379.3077:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]1C([C])(O[C]([C][C][C][C][C][C][C][C][C])O1)[O] 408.323959888 CNP0356504 C25H44O4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H11]+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;141.0165:[C6H5O4]+;167.0331:[C8H8O4-H]+;225.1107:[C12H16O4]+H+;237.1432:[C14H21O3]+;265.1743:[C16H25O3]+;377.302:[C24H41O3]+;378.3068:[C24H42O3]+;379.3077:[C24H44O3-H]+ UHFFFAOYSA GFTJDZSXIJIXDB 265.3933828950276 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;141.0165_21.0;167.0331_32.5;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 19 41 1666 1666_CNP0356504 0.31173348329187855
0.6428088579822806 InChI=1S/C25H44O4/c1-3-5-8-14-22(26)18-12-20-24(28)16-10-7-11-17-25(29)21-13-19-23(27)15-9-6-4-2/h3-21H2,1-2H3 796.0;348.0;1091.0;1291.0;1091.0;1091.0;1191.0;1291.0;1091.0;1291.0;1291.0;796.0;796.0 2 69.0703:[C]([C][C][C])[C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C][C];83.0859:[C]([C])[C][C][C][C];95.0862:[C]([C])[C][C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C][C];123.1182:[C]([C])[C][C][C][C][C][C][C];237.1432:[C]([C])[C]C([C][C][C]C([C][C][C][C][C][C]=O)=O)=O;265.1743:[C]([C])[C][C]C([C][C][C]C([C][C][C][C][C]C([C])=O)=O)=O;377.302:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O;378.3068:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O;379.3077:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O 408.323959888 CNP0334882 C25H44O4 69.0703:[C5H10-H]+;71.0849:[C5H11]+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H13-2H]+;97.1015:[C7H13]+;109.101:[C8H15-2H]+;123.1182:[C9H17-2H]+;237.1432:[C14H22O3-H]+;265.1743:[C16H26O3-H]+;377.302:[C24H41O3]+;378.3068:[C24H41O3]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA PAJGQOXXDXBKCI 240.8456366446181 69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 13 41 1666 1666_CNP0334882 0.31617980312755367
0.1927353030412625 InChI=1S/C26H40N4/c1-17(2)23-14-20(15-25-28-24-8-6-7-18(3)26(24)29-25)19(4)13-21(23)16-27-22-9-11-30(5)12-10-22/h6-8,13,17,20-23,27H,9-12,14-16H2,1-5H3,(H,28,29) 1001.0;796.0;696.0;1044.0;1001.0;1226.0;610.0;1201.0;1001.0;1244.0;1044.0;1201.0;1001.0;1044.0;796.0;796.0 2 67.0537:[C]([C])=[C][C][C];69.0703:[C]([C])([C])[C][C];71.0849:[C]([C])([C])[C][C];81.0691:C([C])(=[C])[C]([C])[C];83.0859:[C]([C])([C])[C][C][C];91.0543:[c]1[c][c][c][c]c1[C];95.0862:[C]([C])([C])[C]([C])[C][C];97.1015:[C]([C])([C])[C]([C])[C][C];107.0857:[C]([C])([C])[C][C][C]=[C][C];109.101:[C]([C])([C])[C][C][C]=[C][C];121.1011:[C]([C])([C])[C][C]([C]=[C][C])[C];123.1182:[C]([C])([C])[C][C]([C]=[C][C])[C];192.1827:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1[C][N][C][C];237.1432:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C][C][C]=C3[C])n2;265.1743:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C][C])[C][C]=C3[C])n2;379.3077:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C]([C][C])[C][C])n2 408.32529728 CNP0331829 C26H40N4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H11]+;91.0543:[C7H6]+H+;95.0862:[C7H13-2H]+;97.1015:[C7H13]+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;192.1827:[C13H22N]+;237.1432:[C16H18N2-H]+;265.1743:[C18H22N2-H]+;379.3077:[C25H37N3]+ UHFFFAOYSA YAXATQPBJPKCKR 72.2134677959678 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;91.0543_24.0;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;379.3077_69.9 16 41 1666 1666_CNP0331829 0.20442831191604424
1.0 InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3 448.0;708.0;708.0;808.0;708.0;1168.0;1044.0;1320.0;1420.0;348.0;1520.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C]=[C][C][O])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C]=C([C])[C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;117.0698:[c]1[c][c][c]c(c1[C])[c][c];163.1136:[C]([C][C][C]=[C][C]O[c][c])=C([C])[C];197.078:[C][C][C]C(=[C][C]O[c][c]c(=O)o)[C][O];255.1256:[C]([C][C]C(=[C][C]O[c]c1c([C])[c][c][c][c]1)[C][O])=[C][C];259.0941:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)O[C][C]=C([C])[C][O];275.1521:[C]([C][C]C(=[C][C]O[c]c1c([C])[c][c][c]c1o)[C][O])=[C][C] 328.167459248 CNP0323524 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H6]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H15O]+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA HUMPYOCQOJFKOK 298.3953059904519 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0323524 0.6889695377684782
0.966857163225249 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3 448.0;1672.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c]O[C])O[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c]c([c][c][c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c]c(c([c])[c][c]1)o)=C([C])[C];259.0941:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c]c([c][c]c1O[C])o)=C([C])[C] 328.167459248 CNP0151428 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NLNMITFNBJXRRP 288.50563906965846 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0151428 0.6710700483170894
0.966857163225249 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3 448.0;1672.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c]O[C])O[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c][c][c]c([c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c][c]c([c])c([c]1)o)=C([C])[C];259.0941:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]=C([C])[C])O[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c][c][c]c(c1O[C])o)=C([C])[C] 328.16745924799994 CNP0405055 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA MJWGWXGEAHRWOV 288.50563906965846 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0405055 0.6700698850801566
0.9664949891466976 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3 448.0;1784.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c][c][O])O[C];99.0452:[c]([c][c]O[C])O[C];107.0496:c1([c][c][c][c][c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c][c][c]c(c1[c])o)=C([C])[C];259.0941:[c]1[c]c2c([c]c([c]c2oc1=O)O[C])O[C][C]=C([C])[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c]c([c]c([c]1)o)O[C])=C([C])[C] 328.167459248 CNP0171318 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WXUOSNJWDJOHGW 288.3975680246673 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0171318 0.6713882066704989
0.9646174012097434 InChI=1S/C20H24O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)12-17(21)15-10-11-19(22)24-20(15)16/h6,8,10-12,21H,5,7,9H2,1-4H3 448.0;1324.0;1672.0;1772.0;1836.0;908.0;1168.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c][c]O[C])[O];99.0452:[c]([c]c([c])O[C])[O];107.0496:[C]([C]=[C][C])[c][c]O[C];163.1136:[C][C][C]C([C])=[C][C][c]c([c])O[C];171.0044:[c]1[c]c2c([c][c]c([C])c2oc1=O)[O];255.1256:[C]([C][C]C([C])=[C][C]c1c([c][c][c]c1o)O[C])=C([C])[C];259.0941:[C]([C]=C([C])[C])c1c([c]c(c2[c][c]c(=O)oc21)[O])O[C];275.1521:[C]([C][C]C([C])=[C][C]c1c([c]c([c]c1o)[O])O[C])=C([C])[C] 328.167459248 CNP0232496 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NOYGCDJQJHMTMW 287.8373045976959 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0232496 0.6865519368182048
0.9572253126377692 InChI=1S/C20H24O4/c1-13(2)6-7-15-12-16-8-9-17(21)24-19(16)20(18(15)22-5)23-11-10-14(3)4/h6,8-10,12H,7,11H2,1-5H3 1672.0;1684.0;1836.0;1684.0;2384.0;2184.0;2184.0;1332.0;348.0;708.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[C]([C])O[c][c]O[C];107.0496:[C]([C]=C([C])[C])O[c][c];117.0698:[C]([C]=C([C])[C])[c][c][c][c];163.1136:[C]([C]=C([C])[C])c([c][c][c])[c]O[C];197.078:[C]([C]=C([C])[C])Oc([c]O[C])[c]oc=O;255.1256:[C]([C]=C([C])[C])c1[c]c([c])c(c([c]1)O[C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c][c]c(c(c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C]=C([C])[C])c1[c][c]c(c(c1O[C])O[C][C]=C([C])[C])o 328.167459248 CNP0080522 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KQVXNVAPNVELEE 285.6315400663532 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0080522 0.6762508831125528
0.9559532625022013 InChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3 708.0;808.0;708.0;1168.0;1320.0;1320.0;1420.0;348.0;1520.0 2 91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C]=C([C])[C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;117.0698:[c]1[c][c][c]c(c1[C])[c][c];163.1136:[C]([C]=C([C])[C])[C]C([C])=[C][C]O[c];197.078:[C]([C])[C](C([C])=[C][C]O[c][c]c(=O)o)[O];255.1256:[c]1[c][c][c]c(c1[C])[c]O[C][C]=C([C])[C]([C][C]=[C][C])[O];259.0941:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)O[C][C]=C([C])[C][O];275.1521:[c]1[c][c]c(c(c1[C])[c]O[C][C]=C([C])[C]([C][C]=[C][C])[O])o 328.167459248 CNP0343827 C20H24O4 91.0541:[C7H6]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H15O]+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA XIQXQZGEDPETFJ 285.25196627691514 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0343827 0.6730717911360519
0.9419109866984542 InChI=1S/C20H24O4/c1-12(2)7-6-10-20(4,22)16-11-14-18(24-16)17-13(3)8-5-9-15(17)23-19(14)21/h5,7-9,16,22H,6,10-11H2,1-4H3 448.0;1056.0;708.0;1256.0;708.0;1256.0;1320.0;2132.0;348.0;1932.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:C([C])([C])([C][O])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C])C([C])([C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;171.0044:[c]1[c][c]c2c([c]1)c(c([C])c(=O)o2)[O];197.078:[C][C][C]C([C])([C]1[C]c([c]O1)c(=O)o)[O];255.1256:[C]([C][C]C([C])([C]1[C][c]c([c][c][c][c][c])O1)[O])=C([C])[C];259.0941:[c]1[c][c]c2c(c1[C])c3c([C][C](C([C])([C])[O])O3)c(=O)o2;275.1521:[C]([C][C]C([C])([C]1[C][c]c(c(c([C])[c])[c]o)O1)[O])=C([C])[C] 328.167459248 CNP0288566 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H6O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H12O4]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WLCNFVPYTHKEQD 281.0618170916537 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0288566 0.6761515241737814
0.9372036221076508 InChI=1S/C20H24O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,21-22H,4,7,11-12H2,1-3H3 448.0;2648.0;1268.0;1520.0;708.0;1044.0;896.0;1584.0;348.0;1932.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([C][O])[c][c][O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C])c([c][O])c=O;107.0496:[c]1[c][c][c][c]c1[C][O];163.1136:[C]([C][C]C([C])=[C][C][c][c][O])=[C][C];171.0044:[c]1[c][c]c2c([c]1)c(c([C])c(=O)o2)[O];255.1256:[C]([C][C]C([C])=[C][C]c1[c][c]c([c][c])oc1=O)=C([C])[C];259.0941:[c]1[c][c]c2c(c1[C][O])c(c([C][C]=C([C])[C])c(=O)o2)[O];275.1521:[C]([C][C]C([C])=[C][C][c]c(c(c([c])[C][O])[c]o)[O])=C([C])[C] 328.16745924799994 CNP0184050 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA QXEJTIKYDZWZFU 279.6571615941723 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0184050 0.6688649746372066
0.9313894870465844 InChI=1S/C20H24O4/c1-13(2)6-5-7-14(3)8-9-16-18(22)12-19-17(10-11-23-19)20(16)24-15(4)21/h6,8,10-12,22H,5,7,9H2,1-4H3 448.0;1672.0;1672.0;1572.0;908.0;708.0;348.0;1784.0 2 85.1008:[C]([C][C])=C([C])[C];99.0452:C([C])(=O)O[c][c][C];107.0496:[C]([C]=[C][C])[c]c([c])[O];163.1136:[C]([C][C]C([C])=[C][C][c][c][O])=[C][C];171.0044:[c]1[c]c2c([c][c][c]c2OC([C])=O)o1;255.1256:[C]([C][C]C([C])=[C][C]c1c([c]c2c([c][c]o2)[c]1)[O])=[C][C];259.0941:[C]([C]=C([C])[C])c1c([c]c2c([c][c]o2)c1OC([C])=O)[O];275.1521:[C]([C][C]C([C])=[C][C]c1c([c]c([c]c1[O])o[c])[O])=C([C])[C] 328.167459248 CNP0320803 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LSXBPZXDSLLQJG 277.9222509835556 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0320803 0.67958344951403
0.9180603435368814 InChI=1S/C20H24O4/c1-12(2)9-10-20-15(11-16(24-20)19(3,4)23)17(21)13-7-5-6-8-14(13)18(20)22/h5-9,15-16,23H,10-11H2,1-4H3 808.0;1639.0;1920.0;1256.0;1044.0;1168.0;348.0;1756.0 2 87.0438:C([C])([C])([C][O])[O];91.0541:[c]1[c][c][c]c([c]1)[C];107.0496:[c][c][c][c]C([C][C])=O;171.0044:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O;197.078:[C]1([C][C](C([C])([C])[O])OC1([C])[C]=O)[C]=O;255.1256:[c]1[c][c]c2c([c]1)C([C]([C][C]=C([C])[C])[C]([C][C])C2=O)=O;259.0941:[c]1[c][c]c2c([c]1)C([C]3[C]([C][C](C([C])([C])[O])O3)C2=O)=O;275.1521:[c]([c])[c]c([c][c])C([C]([C][C]=C([C])[C])O[C]C([C])([C])[O])=O 328.167459248 CNP0325623 C20H24O4 87.0438:[C4H8O2-H]+;91.0541:[C7H4+2H]+H+;107.0496:[C7H6O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H13O4]+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MRHRLPQBVGIOOL 273.9448971273871 87.0438_154.7;91.0541_138.6;107.0496_386.7;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0325623 0.7178944465309353
0.90285825154732 InChI=1S/C20H24O4/c1-12(2)6-8-14-15(9-7-13(3)4)19(23-5)18(22)20-16(14)10-11-17(21)24-20/h6-7,10-11,22H,8-9H2,1-5H3 1772.0;1684.0;1572.0;1772.0;1836.0;1168.0;348.0;708.0 2 87.0438:c([c])([c][O])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[c]([C])c([c][O])O[C];107.0496:[C]([C]=[C][C])[c][c]O[C];163.1136:[C]([C])[c]c([C][C]=C([C])[C])[c]O[C];255.1256:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c([c]c([c]1)o)O[C];259.0941:[C]([C]=C([C])[C])c1[c]c2[c][c]c(=O)oc2c(c1O[C])[O];275.1521:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c(c(c([c]1)o)[O])O[C] 328.167459248 CNP0173860 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA QIWDMSGXFPDXDD 269.4086642364669 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0173860 0.6608310505368067
0.9020739342944748 InChI=1S/C20H24O4/c1-3-4-5-6-7-8-9-12-20(22)24-15-10-11-17-13-14-18(21)19(16-17)23-2/h9-14,16,21H,3-6,15H2,1-2H3 937.0;896.0;796.0;1060.0;708.0;1091.0;1772.0;1324.0;448.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];87.0438:[C](=[C])C(=O)O[C];91.0541:[C]([C])[C]C#C[C]=[C];99.0452:[C](=[C])C(=O)O[C][C];107.0496:[C]([C])C#C[C]=[C][C]=O;163.1136:[C]([C])[C][C][C]C#C[C]=[C][C]O[C];197.078:[C](=[C][C]O[C]=O)[c][c]c(c([c])[O])O[C];255.1256:[C]([C])[C][C][C]C#C[C]=[C]C(=O)O[C][C]=[C]c([c][c])[c];259.0941:C(#[C])[C]=[C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1521:[C]([C])[C][C][C]C#C[C]=[C]C(=O)O[C][C]=[C][c][c][c]O[C] 328.167459248 CNP0315963 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SJQLPYXKRCHKGP 269.1746276498106 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0315963 0.67875583062051
0.9007045707577191 InChI=1S/C20H24O4/c1-13(2)4-7-16-8-14(11-19(23)20(16)24-3)5-6-15-9-17(21)12-18(22)10-15/h4,8-12,21-23H,5-7H2,1-3H3 1324.0;1684.0;1324.0;808.0;1772.0;1572.0;1324.0;348.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c])([c]c([c])[O])[O];107.0496:c1([C])[c][c][c]c([c]1)[O];117.0698:[C]([C]=C([C])[C])[c][c][c][c];163.1136:[C]([C]=C([C])[C])c([c][c][C])[c]O[C];255.1256:[C]([C]c([c][c][C][C]=C([C])[C])[c])c1[c]c([c]c([c]1)[O])[O];259.0941:[C]([C]c1[c][c]c(c([c]1)[O])O[C])c2[c]c([c]c([c]2)[O])[O];275.1521:[C]([C]c1[c]c([C][C]=C([C])[C])c(c([c]1)[O])O[C])[c][c][c][O] 328.167459248 CNP0391378 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA CUVVBEWXVFROAW 268.76601599824824 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0391378 0.6986908988725623
0.9004092641611166 InChI=1S/C20H24O4/c1-13(2)6-8-16-19-15(7-9-18(21)24-19)12-17(22-5)20(16)23-11-10-14(3)4/h6-7,9-10,12H,8,11H2,1-5H3 1672.0;1784.0;1572.0;1684.0;1572.0;1332.0;348.0;708.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c])([c]O[C])O[C];107.0496:[C]([C]=C([C])[C])O[c][c];163.1136:[C]([C]=[C][C])[c][c]O[C][C]=C([C])[C];255.1256:[C]([C]=C([C])[C])c1c(c([c])[c][c]c1O[C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C]=C([C])[C])c1c([c][c]c(c1O[C][C]=C([C])[C])O[C])o 328.167459248 CNP0120932 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RVMRFKYGMBOODR 268.677897895994 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0120932 0.6579891013780957
0.8982520831877839 InChI=1S/C20H24O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,9-10,21H,6-8,11H2,1-4H3 1651.0;1672.0;1836.0;1256.0;808.0;348.0;1508.0 2 87.0438:c([c][c])([C][O])o;107.0496:[C]1[C]c([c])[c]O[C]1[C];163.1136:[C]([C])[c]c1c([C][C]C([C])([C])O1)[c];171.0044:[c]1[c]c2c([c]c([C][O])oc2[c][c]1)=O;255.1256:[C]([C]=C([C])[C])c1c2c([C][C]C([C])([C])O2)[c]c(c=O)[c]1;259.0941:[C]1[C]c2[c]c3c([c]c([C][O])oc3[c]c2OC1([C])[C])=O;275.1521:[C]([C]=[C][C])c1c2c([C][C]C([C])([C])O2)[c][c]c1o[c][C][O] 328.16745924799994 CNP0237548 C20H24O4 87.0438:[C4H4O2+2H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZZPJMNIXHXKRKW 268.03420521937966 87.0438_154.7;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0237548 0.6743776762784023
0.8975539980348285 InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3 1772.0;1684.0;1320.0;1056.0;2032.0;2032.0;1256.0;348.0;1156.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c][C]([C])[C])(=O)o;107.0496:[C](=[C])[C]([C])c([c])c=O;117.0698:[C](=[C])C([C])([C])[c][c][c][c];163.1136:[C](=[C])C([C])([C])[c][c][c][c][c]O[C];255.1256:[C]([C]=C([C])[C])c1[c]c([c][c][C]([C])[C])[c]c(c1[O])O[C];259.0941:[C](=[C])C([C])([C])c1[c]c2[c][c]c(c(c2oc1=O)O[C])[O];275.1521:[C]([C]=C([C])[C])c1[c]c([c][c][C]([C])[C])c(c(c1[O])O[C])o 328.167459248 CNP0170135 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YQFOLGLNDZRLBW 267.8258998865561 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0170135 0.6591098792094381
0.8945422335615741 InChI=1S/C20H24O4/c1-7-19(2,3)14-9-12-8-13(10-17-20(4,5)24-17)15(22-6)11-16(12)23-18(14)21/h7-9,11,17H,1,10H2,2-6H3 2396.0;1915.0;1320.0;1056.0;2032.0;2132.0;1256.0;348.0;1156.0 2 87.0438:[c]([c][c]o)O[C];91.0541:[C](=[C])C([C])([C])[c][c];99.0452:c([c][C]([C])[C])(=O)o;107.0496:[C](=[C])[C]([C])c([c])c=O;117.0698:[C](=[C])C([C])([C])[c][c][c][c];163.1136:[C](=[C])C([C])([C])[c][c]c([c])c([c])o;255.1256:c1([c]c([C][C]2C([C])([C])O2)c([c][c]1)O[C])[c][c][C]([C])[C];259.0941:c12[c]c([C][C]3C([C])([C])O3)c([c]c1oc([c][c]2)=O)O[C];275.1521:c1([c]c([C][C]2C([C])([C])O2)c([c]c1o)O[C])[c][c][C]([C])[C] 328.167459248 CNP0290345 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BEFLWKHENQGMGF 266.9272035049882 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0290345 0.682325364957509
0.8621853864200048 InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3 1784.0;1684.0;1572.0;1772.0;1332.0;348.0;708.0 2 87.0438:[c]([c][c][O])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[c]([c][c]O[C])O[C];107.0496:[C]([C]=[C][C])[c][c]O[C];255.1256:[C]([C]=C([C])[C])c1[c][c]c(c([c])c1o)O[C][C]=C([C])[C];259.0941:[c]1[c]c2c([c]c([c]c2oc1=O)O[C])O[C][C]=C([C])[C];275.1521:[C]([C]=C([C])[C])c1c([c]c([c]c1o)O[C][C]=C([C])[C])O[C] 328.167459248 CNP0327547 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CHXXLEUCXDMIPM 257.2720722012933 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0327547 0.6495094289792804
0.8594915347031185 InChI=1S/C20H24O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h4-5,7-8,10,12-13,21,23-24H,3,6,9,11H2,1-2H3 1324.0;1772.0;808.0;1572.0;348.0;808.0;1584.0;448.0;1324.0 2 85.1008:[C]([C][C]([C])[C])[c];87.0438:c([C])([c][O])[c][O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C])c([c][O])[c][O];107.0496:[c]1[c]c([c][c]c1[O])[C];163.1136:[C]([C][C]([C])[C])c1[c][c][c][c]c1[O];255.1256:[C]([C][C]([C])[C])c1[c][c][c]c(C([C][C]c([c])[c])=O)c1[O];259.0941:[c]1[c]c([c][c]c1[O])[C][C]C(c2[c][c]c([c]c2[O])[O])=O;275.1521:[C]([C][C]([C])[C])c1c([c][c]c(C([C][C]c([c])[c])=O)c1[O])[O] 328.16745924799994 CNP0264270 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA IUEGEIDZUOYQCQ 256.46823949394013 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0264270 0.8604457544245689
0.8587216761260535 InChI=1S/C20H24O4/c1-11(2)6-8-14-18(22)15(9-7-12(3)4)20-17(19(14)23)16(21)10-13(5)24-20/h6-7,10,22-23H,8-9H2,1-5H3 1772.0;1684.0;1936.0;2396.0;2020.0;1068.0;348.0;1508.0 2 87.0438:c([C])([c][O])[c][O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[C]([C])c([c][O])[c][O];107.0496:[C]([C]=C([C])[C])[c][c]o;163.1136:[C]([C]=C([C])[C])[c]c([c])oc([C])[c];255.1256:[C]([C]=C([C])[C])c1[c]c([C][C]=C([C])[C])[c]c(c=O)c1[O];259.0941:[C]([C]=C([C])[C])c1c([c]c(c2c([c]c([C])oc12)=O)[O])[O];275.1521:[C]([C]=[C][C])c1c(c([C][C]=C([C])[C])c([c]c1[O])o[c][C])[O] 328.167459248 CNP0114359 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA GNRZYLVLEDQAKH 256.2385173082675 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0114359 0.6591615904204263
0.8433796253385714 InChI=1S/C20H24O4/c1-13(2)6-8-22-16-10-15(5)20-17(23-9-7-14(3)4)12-19(21)24-18(20)11-16/h6-7,10-12H,8-9H2,1-5H3 1168.0;1520.0;1168.0;1572.0;1420.0;360.0;1520.0 2 91.0541:c1([C])[c][c][c][c][c]1;99.0452:[C]([C])O[c][c]c=O;107.0496:c1([C])[c]c([c][c][c]1)[O];163.1136:[C]([C]=C([C])[C])Oc([c]c([C])[c])[c];255.1256:[C]([C]=[C][C])Oc1[c]c([C])c([c]O[C][C]=C([C])[C])[c][c]1;259.0941:[C]([C]=C([C])[C])Oc1[c]c(=O)oc2[c]c([c]c([C])c12)[O];275.1521:[C]([C]=[C][C])Oc1[c]c([C])c([c]O[C][C]=C([C])[C])c([c]1)o 328.167459248 CNP0382434 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA YYRFSVLPVFHWOJ 251.66052136901567 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0382434 0.6329901052574659
0.8350247292890612 InChI=1S/C20H24O4/c1-14(6-5-10-20(2,3)4)9-11-23-18-13-17-15(12-16(18)21)7-8-19(22)24-17/h5,7-10,12-13,21H,6,11H2,1-4H3 448.0;1772.0;1672.0;1532.0;1672.0;908.0;1168.0;612.0;708.0 2 85.1008:[C](=[C])C([C])([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:c1([c])[c]c([c][c][c]1)[O];163.1136:[C]([C]=[C]C([C])([C])[C])[C]=[C][C]O[c];171.0044:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];255.1256:[C]([C]=[C]C([C])([C])[C])C([C])=[C][C]Oc1[c]c([c][c][c]1)o;259.0941:[C]([C])C([C])=[C][C]Oc1[c]c2c([c][c]c(=O)o2)[c]c1[O];275.1521:[C]([C]=[C]C([C])([C])[C])C([C])=[C][C]Oc1[c]c([c][c]c1[O])o 328.167459248 CNP0273724 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H4O+2H]+H+;163.1136:[C11H16O-H]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA SLOBVSFFDHLYGR 249.16745960580369 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0273724 0.6253584428197801
0.8192333771545421 InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(24-23-18)17-20(21)22/h2-14,18-19H,1,15-17H2,(H,21,22) 696.0;712.0;696.0;1042.0;712.0;942.0;348.0;696.0;1244.0;1318.0 2 87.0438:[C]1([C])[C][C]OO1;91.0541:[C](=[C])[C]=[C][C]=[C][C];99.0452:[C]1([C])[C][C]([C])OO1;107.0496:[C](=[C])[C]=[C][C][C]([C])[O];117.0698:[C](=[C])[C]=[C][C]=[C][C]=[C][C];163.1136:[C](=[C])[C]=[C][C]=[C][C]=[C][C][C]([C])[O];197.078:[C](=[C])[C]=[C][C][C]1[C][C]([C]C(=O)[O])OO1;255.1256:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C][C]=[C][C][C]1[C][C]([C])OO1;259.0941:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C]OO[C][C]C(=O)[O];275.1521:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C]=[C][C][C][C][C]([C]C(=O)[O])[O] 328.167459248 CNP0212378 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H13O4]+;255.1256:[C17H19O2]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA JSGYAPYVMBOAFU 244.45539425362088 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0212378 0.6201497074853668
0.8143551057819485 InChI=1S/C20H24O4/c1-11-7-8-13-12-6-5-9-19(2,3)17(12)18(21)20(22)16(13)15(11)14(23-4)10-24-20/h7-8,14,22H,5-6,9-10H2,1-4H3 696.0;1932.0;1244.0;1932.0;1492.0;1756.0;2020.0;1920.0;708.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])([c])O[C];91.0541:[C]1[C][C][C]([C])[C]=[C]1;99.0452:[C]([C][O])([c][c])O[C];107.0496:C(=[C])([C]=O)C([C])([C])[C];117.0698:[c]1[c]c([C])[c][c]c1[C][C];163.1136:[C]([C])C([C])([C])C(=C([C])[c][c])[C]=O;197.078:[c][c]c([C])[c][C]([C]O[C]([C]=O)[O])O[C];255.1256:[C]1[C][C]C([C])([C])C2=C1c3[c][c]c([C])[c]c3[C](C2=O)[O];259.0941:[c]1[c]c([C])c2[C]([C]OC3(c2c1C([C])=[C]C3=O)[O])O[C];275.1521:[c]1[c]c([C])c2[C]([C]O[C](c2c1[C]=[C]C([C])([C])[C])[O])O[C] 328.167459248 CNP0354338 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H13O+H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LOILOFQMQHVTFF 242.99974097469132 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0354338 0.6467874560305855
0.8121516627273079 InChI=1S/C20H24O4/c1-9(2)12-7-6-10(3)14-13(12)8-11(4)17(21)16-15(14)18(22)20(5,24)19(16)23/h8,12-14,19,23-24H,1,3,6-7H2,2,4-5H3 1256.0;1244.0;1392.0;1656.0;1244.0;1144.0;1756.0;696.0;796.0;1060.0 2 87.0438:C([C])([C]=O)([C])[O];91.0541:[C]([C][C]=[C])[C][C]=[C];99.0452:[C](=[C])[C]([C]([C])[O])[O];107.0496:[C][C]C(=[C])[C][C][C]=O;117.0698:[C]1[C]C(=[C])[C][C][C]1[C]=[C];163.1136:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]=O)[C]1;197.078:C([C])(=[C][C])C([C][C](C([C])([C]=O)[O])[O])=O;255.1256:[C]1[C]C(=[C])[C]2[C]([C]=C([C])C([C]=C2[C]=O)=O)[C]1C(=[C])[C];259.0941:C(=[C])([C])[C]1[C][C]=C([C])C(C2=C1C(C([C])([C]2[O])[O])=O)=O;275.1521:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])C2=[C][C](C([C])(C2=O)[O])[O] 328.167459248 CNP0264159 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PMTAKUZIYCHAID 242.3422439101693 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0264159 0.6265002527907938
0.8074693719824615 InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-12(3)14-8-7-9-20(14,17)5/h6,8,15-17H,3-4,7,9-10H2,1-2,5H3 908.0;1044.0;360.0;1256.0;1256.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]=1[C][C][C]C1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]=1[C][C]C([C])([C]1)[C][O];117.0698:[C]=1[C][C]C([C])(C1[C]=[C])[C];197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]=1[C][C]C2([C])C1C(=[C])[C][C][C]([C]=[C])[C]2OC([C][C])=O;259.0941:[C]=1[C][C][C]2C1C(=[C])[C][C]3[C](C(=[C])C(=O)O3)[C]2O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]C(=[C])C2=[C][C][C]C21[C])[O] 328.167459248 CNP0288737 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OBAAEFQEMINIAB 240.94507033062465 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0288737 0.6394512734261297
0.8021443148327367 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-8,13,15,17-18H,9H2,1-5H3 908.0;1144.0;360.0;1932.0;796.0;1144.0;808.0;696.0;1404.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1=[C][C]=[C]C1=[C][C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C([C])([C])=C([C][C])[C][O];117.0698:[C]1=[C]C([C])=[C]C1=C([C])[C];197.078:C([C])(=[C])C(=O)O[C][C]1[C]([C])C(=O)O[C]1;255.1256:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C]=[C]C([C])=C2[C][C]1;259.0941:[C]1=[C][C]=C2C1=C([C])[C][C]([C]3[C]([C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=[C]C(=[C][C])[C]([C]1[C][C])[O] 328.167459248 CNP0250270 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA APSKLIXBMOHBGY 239.35609827301587 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0250270 0.6330827265571352
0.7889092448158389 InChI=1S/C20H24O4/c1-11-7-8-13-12-6-5-9-19(2,3)17(12)18(22)20(23-4)16(13)15(11)14(21)10-24-20/h7-8,14,21H,5-6,9-10H2,1-4H3 696.0;2020.0;1244.0;1932.0;1492.0;1756.0;2020.0;1920.0;1156.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([c])(O[C])O[C];91.0541:[C]1[C][C][C]([C])[C]=[C]1;99.0452:[c]([C])[c][C]([C][O])[O];107.0496:C(=[C])([C]=O)C([C])([C])[C];117.0698:[c]1[c]c([C])[c][c]c1[C][C];163.1136:[C]([C])C([C])([C])C(=C([C])[c][c])[C]=O;197.078:[c][c]c([C])[c][C]([C]O[C]([C]=O)O[C])[O];255.1256:[C]1[C][C]C([C])([C])C2=C1c3[c][c][c][c]c3[C](C2=O)O[C];259.0941:[c]1[c]c([C])c2[C]([C]OC3(c2c1C([C])=[C]C3=O)O[C])[O];275.1521:[c]1[c]c([C])c2[C]([C]O[C](c2c1[C]=[C]C([C])([C])[C])O[C])[O] 328.167459248 CNP0354568 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H13O+H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA PRQPFHSCPMOHHX 235.40681550551855 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0354568 0.6395021772830451
0.7862614074848348 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-7,14-18H,4-5,8-9H2,1-3H3 908.0;1044.0;360.0;1616.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]=[C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];163.1136:[C]1[C]=C([C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]=C([C])[C]2[C]1C(=[C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C]=[C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C]([C]1)[O] 328.167459248 CNP0277491 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA XIOFMYCOFIZUOU 234.61671327492064 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0277491 0.6329932736399312
0.7844091138886609 InChI=1S/C20H24O4/c1-4-5-6-7-8-9-10-11-23-19-13-16-12-15(2)20(21)24-17(16)14-18(19)22-3/h7-10,12-14H,4-6,11H2,1-3H3 448.0;1672.0;1932.0;1572.0;1168.0;1324.0;1056.0;612.0;1072.0 2 85.1008:[C]([C])[C][C][C]=[C];87.0438:[c]([c]O[C])O[C];91.0541:[c]([C])[c]c([c])[c][c];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c][c]c([c][c]1)O[C];163.1136:[C]([C])[C][C][C]=[C][C]=[C][C]O[c][c];255.1256:[C]([C])[C]=[C][C]=[C][C]Oc1[c]c([c][c][C])[c][c]c1O[C];259.0941:[C]([C])=[C][C]Oc1[c]c2[c]c([C])c(=O)oc2[c]c1O[C];275.1521:[C]([C])[C][C][C]=[C][C]=[C][C]Oc1[c]c([c])c([c]c1O[C])o 328.167459248 CNP0284021 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA FKPNWDUQDXELLY 234.06399756050615 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0284021 0.6139994626689038
0.7788003034583741 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-7,15-18H,5,8-9H2,1-4H3 908.0;1044.0;360.0;1768.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]=[C][C]C1=[C][C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C([C])(=[C])[C]([C][C])[C][O];197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]=C([C])[C]2C1=C([C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C]=[C][C]2C1=C([C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C][C]=C([C])[C]2[C]([C]1)[O] 328.167459248 CNP0039929 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RYZIELLAEWNCHI 232.3903548559184 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0039929 0.6314573983951154
0.7767178183270772 InChI=1S/C20H24O4/c1-10(2)13-7-6-11(3)15-14(13)8-12(4)16(21)19-9-18(19,5)24-17(22)20(15,19)23/h8,13-15,23H,1,3,6-7,9H2,2,4-5H3 1492.0;1244.0;1404.0;1768.0;1244.0;1144.0;1856.0;1320.0;796.0;1060.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C][C]=[C])[C][C]=[C];99.0452:C1([C])([C][C]1[C][O])[O];107.0496:[C]([C])C([C]1[C][C]1[C])=O;117.0698:[C]1[C]C(=[C])[C][C][C]1[C]=[C];163.1136:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]=O)[C]1;197.078:[C]([C])C(C12[C]C1([C])OC(C2([C])[O])=O)=O;255.1256:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])[C]2C(=O)OC3([C])[C][C]32;259.0941:C(=[C])([C])[C]1[C][C]=C([C])C(C23[C]C2([C])OC(C13[O])=O)=O;275.1521:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])C2(C(=O)OC3([C])[C][C]32)[O] 328.16745924799994 CNP0421724 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VGBQQGAEMBZMIP 231.76895106794444 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0421724 0.6308982164315727
0.7766310298885242 InChI=1S/C20H24O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 1144.0;796.0;1539.0;2020.0;1584.0;1244.0;2284.0;1191.0;796.0;1920.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C][C]=O)[C]([C])[O];107.0496:[C]([C])([C])C(=[C])[C][C]=O;117.0698:[c]([c])c([C]=[C][C]([C])[C])[c];163.1136:[c][c]c([C])[c]C([C][C][C]([C])[C])=O;171.0044:[c]1[c]c([C])c([C]=O)c([c]1)C([C]=O)=O;197.078:[C]([C]C([c][c]C([C]=O)=O)=O)C([C])([C])[O];255.1256:[c]1[c]c([C])c([C][C][C])c2c1[C]=C([C]([C])[C])C(C2=O)=O;259.0941:[c]1[c]c([C])c(C([C][C]C([C])([C])[O])=O)c([c]1)C([C]=O)=O;275.1521:[C]([C]C(c([c][C])c([c][C]=[C][C]([C])[C])[C]=O)=O)C([C])([C])[O] 328.167459248 CNP0422681 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H8O-H]+;117.0698:[C9H10-H]+;163.1136:[C11H14O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OCTDHGFZGVITEW 231.743053805266 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0422681 0.6363831418272526
0.7761907319930726 InChI=1S/C20H24O4/c1-11(2)14-5-6-20-18(24-20)17(23-19(20)21)8-12(3)7-15-9-13(4)16(10-14)22-15/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3 1508.0;1604.0;2151.0;1404.0;960.0;2282.0;696.0;2251.0;1504.0;796.0;1416.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]1([C][O])[C]([C])O1;91.0541:[C]([C])=[C][c][c][c][C];99.0452:[C]([C])([C]1[C]([C])O1)[O];107.0496:c1([C])[c]c([C])oc1[C];117.0698:[C]([C])=[C][c][c]c([C])[c][C];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:C([C])(=[C][c]o)[C][C]1[C]2C([C])(C(=O)O1)O2;255.1256:C(=[C])([C])[C][C]c1c([C])[c]c([C]=C([C])[C][C][C]2[C]O2)o1;259.0941:C([C])(=[C]c1[c]c([C])c([C])o1)[C][C]2[C]3C([C])(C(=O)O2)O3;275.1521:C(=[C])([C])[C]([C])[C]c1c([C])[c]c([C]=C([C])[C][C]([C][O])[O])o1 328.16745924799994 CNP0325955 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H14O]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WKMAHQNDLPASAD 231.61167098002576 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0325955 0.6291277790940748
0.7730373967658936 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6-7,14-18H,4-5,8-9H2,1-3H3 908.0;360.0;1680.0;1256.0;1404.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C([C])(=[C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]=C([C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:[C]1[C]=C([C])[C]2[C][C](C(=[C])[C]2[C][C]1[C]=[C])OC([C][C])=O;259.0941:[C]1[C]=[C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]2C([C])=[C][C][C][C]([C]2C1=[C])[O] 328.167459248 CNP0005325 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA SIVSTSIMZBDXBG 230.6707305500212 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0005325 0.6376410454907181
0.7716020442335931 InChI=1S/C20H24O4/c1-10(9-21)15-17(22)13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)19(24)18(15)23/h8,10,21-22H,5-7,9H2,1-4H3 696.0;1144.0;1772.0;796.0;1920.0;1920.0;2020.0;1191.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])[C]=[C][O];91.0541:[C]1[C][C][C]([C])[c][c]1;99.0452:[C]([C])([C][O])[C]=[C][O];107.0496:[C]([C])[c]c([C])[c][C]=O;163.1136:[C]([C][C][C]([C])[C])[c]c([C])[c][C]=O;197.078:[C]([C])([C][O])C(=[C][O])C(C([c][c][C])=O)=O;255.1256:[C]1[C][C]C([C])([C])c2[c]c3c(c([C])c12)C([C][C]=C3[O])=O;259.0941:[C]([C])([C][O])C1=C(c2[c][c]c([C])c([C])c2C(C1=O)=O)[O];275.1521:[C]([C])([C][O])[C]=C(c1[c]c([c]c([C])c1[C]=O)C([C])([C])[C])[O] 328.16745924799994 CNP0152694 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA HPDJDMAPXQNONF 230.24242809194124 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0152694 0.6303771550935741
0.7716020442335931 InChI=1S/C20H24O4/c1-10(9-21)15-17(22)13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)19(24)18(15)23/h8,10,21,23H,5-7,9H2,1-4H3 696.0;1144.0;1772.0;796.0;1920.0;1920.0;2020.0;1191.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])[C]=[C][O];91.0541:[C]1[C][C][C]([C])[c][c]1;99.0452:[C]([C])([C][O])[C]=[C][O];107.0496:[C]([C])[c]c([C])[c][C]=O;163.1136:[C]([C][C][C]([C])[C])[c]c([C])[c][C]=O;197.078:[C]([C])([C][O])C([C]=O)=C(C([c][c][C])=O)[O];255.1256:[C]1[C][C]C([C])([C])c2[c]c3c(c([C])c12)C(C(=[C][C]3)[O])=O;259.0941:[C]([C])([C][O])C=1C(c2[c][c]c([C])c([C])c2C(C1[O])=O)=O;275.1521:[C]([C])([C][O])[C]=C(C(c1c([C])[c]c([c][c]1)C([C])([C])[C])=O)[O] 328.16745924799994 CNP0188520 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA MTGILFFRPNZATK 230.24242809194124 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0188520 0.6367440648694912
0.7643225513450026 InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 348.0;1144.0;796.0;1539.0;1044.0;1584.0;2284.0;1191.0;796.0;1920.0 2 87.0438:C([C])([C])([C]=O)[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]([C])[O])=O;107.0496:[C]([C])([C])C(=[C])[C][C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;197.078:[C]([C][c][c]C([C]=O)=O)C(C([C])([C])[O])=O;255.1256:[c]1[c]c([C])c([C][C][C])c2c1[C]=C([C]([C])[C])C(C2=O)=O;259.0941:[c]1[c]c([C])c([C][C]C(C([C])([C])[O])=O)c([c]1)C([C]=O)=O;275.1521:[C]([C]c([c][C])c([c][C]=[C][C]([C])[C])[C]=O)C(C([C])([C])[O])=O 328.167459248 CNP0258451 C20H24O4 87.0438:[C4H7O2]+;91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VDYQVYQVQLEJQY 228.07026158399492 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0258451 0.6459927673000518
0.7561436128143436 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3 696.0;1508.0;1416.0;1244.0;1044.0;696.0;696.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]=[C][C]C(=O)O[C];107.0496:[C](=[C]C(=[C][C])[C]=O)[C];163.1136:[C]1[C][C]C([C])([C])[C]([C]=O)C1([C])[C];255.1256:[C](=[C][C]=[C])[C]1C(=[C]C([C]2[C]([C])[C][C][C]C12[C])=O)[C]=O;259.0941:[C](=[C]C1=[C][C]OC1=O)[C]2C(=[C]C([C]C2([C])[C])=O)[C]=O;275.1521:[C](=[C]C1=[C][C]OC1=O)[C]C2([C])[C][C][C]C([C])([C])[C]2[C]=O 328.16745924799994 CNP0182264 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RFLFJWXIHDVQJA 225.62970471846185 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0182264 0.611581454850007
0.7530758006371404 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-13(5)20(22)24-18(15)17-11(3)7-8-14(17)12(16)4/h6,14-18H,3-5,7-9H2,1-2H3 908.0;1408.0;360.0;1256.0;1404.0;1508.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];117.0698:[C]1[C]C(=[C])[C][C]1C(=[C])[C];163.1136:[C]1[C]C(=[C])[C]([C]1)[C]([C]([C])[C]=[C])[O];197.078:[C]([C])C(=O)O[C][C][C]1C(=[C])C(=O)O[C]1;255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C]([C][C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C])[C]([C][C]3C(=[C])C(=O)O[C]32)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C][C]([C]2C(=[C])[C][C][C]2C1=[C])[O] 328.167459248 CNP0157918 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RNGMETUDLBUWQM 224.71428396512408 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0157918 0.631086774819195
0.751405920381403 InChI=1S/C20H24O4/c1-10(2)13-5-6-19-9-22-20(24-23-19)12(4)8-15-17(20)16(19)14(13)7-11(3)18(15)21/h7,12-14,16H,1,5-6,8-9H2,2-4H3 1190.0;1290.0;1392.0;1392.0;1768.0;1068.0;796.0;1060.0 2 87.0438:[C]([C])[C](O[C])[O];99.0452:[C]([C])([C])[C](O[C])[O];107.0496:C([C])(=[C])C(C([C])=[C])=O;163.1136:C(=[C])([C])[C]([C])[C]([C]=C([C])[C]=O)[C];197.078:[C]([C])C(C=1[C][C]([C])C([C]1)(O[C])O[O])=O;255.1256:[C]1[C][C][C]2[C]=C([C])C(C=3[C][C]([C])[C]4C3[C]2[C]1[C]O4)=O;259.0941:C1([C])=[C][C][C]2C3=C([C][C]([C])C34O[C]C2([C])OO4)C1=O;275.1521:[C]1[C][C](C(=[C])[C])[C]([C])[C]2C3=[C][C][C]([C])C34O[C]C12OO4 328.167459248 CNP0168471 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA INWRMBVWSPFLLR 224.21599953524588 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0168471 0.6004783072671861
0.7465317855323041 InChI=1S/C20H24O4/c1-11-7-14-8-17(22)19(24-4)10-15(14)20(12(11)2)13-5-6-16(21)18(9-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3 1144.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;696.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C][c][c][C]([C]1[C])[c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)O[C])[O];259.0941:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)[O])O[C];275.1521:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c][c]O[C])O[C])[O] 328.167459248 CNP0183995 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YHPHTNNPOSLWIM 222.76158057551032 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0183995 0.6433417074461896
0.7465317855323041 InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3 1144.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;696.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C][c][c][C]([C]1[C])[c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)[O])O[C];259.0941:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)O[C])[O];275.1521:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c][c]O[C])[O])O[C] 328.167459248 CNP0251505 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA TZAAYUCUPIYQBR 222.76158057551032 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0251505 0.6444938679685029
0.7430515754679711 InChI=1S/C20H24O4/c1-12(2)6-4-8-15-14-11-10-13(3)7-5-9-16-17(14)20(23-18(15)21)24-19(16)22/h4,6-7,9,14-15,17,20H,1,5,8,10-11H2,2-3H3 1520.0;1492.0;1156.0;1056.0;1404.0;1492.0;1504.0;796.0;1404.0 2 87.0438:[C]([C])[C]C(=O)[O];91.0541:[C]([C][C]=[C][C])=[C][C];99.0452:[C]=[C][C][C]C(=O)[O];107.0496:[C](=[C][C][C][C]=O)[C]=[C];163.1136:[C](=[C][C][C]([C][C][C])[C]=O)C(=[C])[C];197.078:[C](=[C][C][C]C(=O)O[C]O[C]=O)C(=[C])[C];255.1256:[C](=[C][C][C][C][C]1C(=[C][C][C]=[C][C])C(=O)O[C]1)C(=[C])[C];259.0941:[C](=[C][C][C]1[C][C]2C(=[C][C])C(=O)O[C]2OC1=O)C(=[C])[C];275.1521:[C](=[C][C][C]C(=O)O[C]([C][C][C][C]C([C])=[C][C])[O])C(=[C])[C] 328.167459248 CNP0311728 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA ZIZNIYFVOHDJSU 221.7231022284526 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0311728 0.6109285213207394
0.7425410390849264 InChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3 1856.0;1256.0;1656.0;1144.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]=[C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C][c][c]c([C])[c])[C];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C]=C([C])[C][C][C]=[C])o1)[O];259.0941:C([C])(=[C]c1[c]c([C])c([C][O])o1)[C][C]2[C]=C([C])C(=O)O2;275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C]=C([C])[C][C]([C]=[C])[O])o1)[O] 328.167459248 CNP0310036 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RCFMTOJVVOOMTO 221.57076056821472 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0310036 0.6158736878461571
0.7392198125052204 InChI=1S/C20H24O4/c1-10(2)13-6-5-12-8-16(24-19(12)22)20(4)9-14(20)15-7-11(3)18(23-15)17(13)21/h7-8,13-14,16-17,21H,1,5-6,9H2,2-4H3 2415.0;1256.0;1392.0;1392.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[c]([C])c([C][O])o;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C]([C])([C])[C]O[C]=O;107.0496:c1([C])[c]c([C][C])o[c]1;117.0698:c([C])([c][c][C]1[C][C]1[C])[c];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C]2[C]C2([C])[C][C]=[C])o1)[O];259.0941:c1([C])[c]c([C]2[C]C2([C])[C]3[C]=C([C])C(=O)O3)oc1[C][O];275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C]2[C]C2([C])[C]([C]=[C])[O])o1)[O] 328.167459248 CNP0433606 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RJNSMAYIYZNIMV 220.5797221466997 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0433606 0.6367469903220471
0.7364012533557736 InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3 2415.0;1256.0;1768.0;1504.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[c]([C])c([C][O])o;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C][C]C(=[C])C(=O)[O];107.0496:C(=[C])([C])[C][C]([C]=[C])[O];117.0698:C(=[C])([C])[C][c][c]c([C])[c];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C](C(=[C])[C])[C][C]=[C])o1)[O];259.0941:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=C([C])C(=O)O2;275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C](C(=[C])[C])[C]([C]=[C])[O])o1)[O] 328.167459248 CNP0409517 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA FUKVJHCKIJOHPW 219.73867732684835 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0409517 0.6138502678197609
0.7351162629377305 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-24-18(23)20(15,5)9-14(12)17(22)16(13)21/h6-8,11,22H,9-10H2,1-5H3 1144.0;1492.0;796.0;1320.0;1492.0;1639.0;1044.0;796.0;1144.0 2 87.0438:[C]([C])[C]O[C]=O;91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])C1C([C])([C])[C]OC2=O)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C1C([C])([C])[C]OC([C]1[C])=O 328.167459248 CNP0132819 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RZVOPZIGXRIWOR 219.3552422178616 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132819 0.6166367869555371
0.7350144898921018 InChI=1S/C20H24O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,14-17H,3-4,9-10H2,1-2,5H3 908.0;360.0;1516.0;1256.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C][C][C](C(=[C])[C]=O)[C];117.0698:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;255.1256:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1OC([C][C])=O)[C]=[C];259.0941:[C]1=[C]C(=[C])[C]2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]=[C]C(=[C])[C]2[C]([C][C][C]C12[C])[O] 328.167459248 CNP0146741 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA JBUBIHUTEIWJSH 219.32487361876963 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0146741 0.618038042765625
0.7346453131808106 InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3 1756.0;908.0;1244.0;360.0;1504.0;1420.0;696.0;1072.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])=C([C])C(=O)[O];197.078:[C]([C])=C([C])C(=O)O[C][C]=C([C])C(=O)[O];255.1256:[C]1[C][C]=C2[C]=[C]C(=[C][C])[C](C2([C])[C]1[C])OC([C][C])=O;259.0941:[C]1[C][C]=C2[C]=C3C(=C([C])C(=O)O3)[C](C2([C])[C]1)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C]C2=[C][C][C][C]([C])C21[C])[O] 328.167459248 CNP0172309 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA IUILTPPQAYRTKI 219.21471302103936 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0172309 0.6073064134137436
0.73308791884281 InChI=1S/C20H24O4/c1-5-11(2)19(21)23-10-14-7-9-15-13(4)20(22)24-18(15)17-12(3)6-8-16(14)17/h5,7,15-18H,3-4,6,8-10H2,1-2H3 908.0;1408.0;360.0;1680.0;1244.0;1156.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]C(=[C])[C][C]1[C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:[C]1[C]C(=[C])[C][C]1[C]=[C][C];163.1136:[C]1[C]C(=[C])[C]2[C]1[C]=[C][C][C][C]2[O];255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C][C][C]([C]=[C])[C]2)[C]OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C][C][C]3C(=[C])C(=O)O[C]32)[C]O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]C1=[C][C][C][C]([C]2C(=[C])[C][C][C]12)[O] 328.167459248 CNP0373997 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KZXDGURWGUXFAF 218.74999386100387 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0373997 0.6240938526425844
0.7313490559501288 InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3 1144.0;1492.0;796.0;1320.0;1492.0;1420.0;796.0;796.0;1756.0 2 87.0438:[C]([C]=O)([C][C])[O];91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:[C]([C]=O)([C]([C])[C])[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])=C1C([C])([C])[C]C([C][C]1[C])=O;255.1256:[C]=1[C]=C2[C]=C([C]([C])[C])C(C(=C2[C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C(=C([C]=O)[O])C2([C])[C]C([C](C([C])([C])C12)[O])=O;275.1521:[C]([C])([C])C1=[C][C]C(=C(C1=O)[O])[C]([C])C(=[C])C([C])([C])[C][O] 328.167459248 CNP0310484 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SJWCDFURBYTOML 218.2311253360668 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0310484 0.5992710007544862
0.7311817426901458 InChI=1S/C20H24O4/c1-12(2)8-14(4)9-13(3)6-7-15-18(23-5)10-16-17(19(15)21)11-24-20(16)22/h6,8,10,21H,4,7,9,11H2,1-3,5H3 1772.0;1160.0;1572.0;1772.0;2036.0;1572.0;1044.0;696.0;1584.0 2 87.0438:[c]([c][c][O])O[C];91.0541:C([C])(=[C])[C]C(=[C])[C];99.0452:c([C])([c]O[C])[c][O];107.0496:[C]([C]=[C][C])[c][c]O[C];117.0698:[C]([C]=C([C])[C]C(=[C])[C])[c];163.1136:[C]([C]=C([C])[C][C]=[C])[c]c([c])O[C];255.1256:[C]([C]=C([C])[C]C(=[C])[C]=[C][C])c1c([c][c][c]c1[O])O[C];259.0941:[C]([C]=[C][C][C]=[C])c1c([c]c2c([C]OC2=O)c1[O])O[C];275.1521:[C]([C]=C([C])[C]C(=[C])[C]=C([C])[C])c([c]O[C])c([c][C][O])[O] 328.167459248 CNP0223807 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA KHOJQVCAZGUGFE 218.18119984465795 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0223807 0.6168881280160216
0.7300947467935514 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-12-13)14(11-21)16(22)17(23)18(19)20/h5-7,10-12,15,18,22H,4,8-9H2,1-3H3 696.0;2182.0;1508.0;696.0;1244.0;1408.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C](=[C]c([c][c])[c])[C];99.0452:C([C]=O)([C][C])=[C][O];107.0496:[C](=[C]c1[c][c]o[c]1)[C];163.1136:[C]1[C][C]C([C])([C])[C]([C]=O)C1([C])[C];255.1256:[C](=[C]c1[c][c]o[c]1)[C]([C][C]=O)C2([C])[C][C][C][C]([C])[C]2;259.0941:[C](=[C]c1[c][c]o[c]1)[C]2C([C]=O)=C(C([C]C2([C])[C])=O)[O];275.1521:[C](=[C][c])[C]1C([C]=O)=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)[O] 328.16745924799994 CNP0189916 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA KUZVESKWERRMKK 217.85684537148327 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0189916 0.5927779275721912
0.7294164475460032 InChI=1S/C20H24O4/c1-12(2)15-5-6-16-10-18(24-20(16)23)8-13(3)7-17(21)9-14(4)19(22)11-15/h9-10,15,18H,1,3,5-8,11H2,2,4H3 1508.0;1856.0;1504.0;1492.0;796.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])([C])O[C]=O;91.0541:[C](=[C])[C][C][C]=[C][C];99.0452:[C](=[C])[C][C]O[C]=O;107.0496:[C](=[C])[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]C(=[C])[C][C][C]=[C])=O)=O;259.0941:C(=[C])([C]C([C]=C([C])C([C])=O)=O)[C][C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C]C(=[C])[C][C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0295054 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA DAKHLHOHFLYGKL 217.65444405995805 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0295054 0.6283041400081241
0.7287028458256964 InChI=1S/C20H24O4/c1-12(2)15-5-6-16-10-18(24-20(16)23)8-13(3)7-17(21)9-14(4)19(22)11-15/h7,9-10,15,18H,1,5-6,8,11H2,2-4H3 1508.0;1856.0;1504.0;1656.0;796.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])([C])O[C]=O;91.0541:C([C])(=[C])[C][C][C]=[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C])=[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]=C([C])[C][C][C]=[C])=O)=O;259.0941:C([C])(=[C]C([C]=C([C])C([C])=O)=O)[C][C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C]=C([C])[C][C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0127509 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA VOJXZPBBXJWSIE 217.4415086562718 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0127509 0.6240416139300702
0.7270948923443846 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6,14-18H,3-5,7-9H2,1-2H3 908.0;1408.0;360.0;1616.0;1504.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];163.1136:[C]1[C]C(=[C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]C(=[C])[C]2[C]([C]1)[O] 328.167459248 CNP0216514 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OJAKTTNGFTXIJP 216.96170288519733 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0216514 0.6186105482493655
0.7263002984509241 InChI=1S/C20H24O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h9-10,22-23H,5-8H2,1-4H3 696.0;2020.0;1772.0;1592.0;796.0;1268.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])O[c][c][O];99.0452:[C]1[C][c]c([c][O])O1;107.0496:[C]([C]=[C]C([C])([C])[C])=O;163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])C(=[C]C(c3c2c([c][c][c]3)[O])=O)C1([C])[C];259.0941:[C]1([C])[C]c2c(c3C([C]=[C]C([C])([C])c3c(c2O1)[O])=O)[O];275.1521:[C]([C][C][C]([C])c1[c]c(c([C])c(c1[O])O[C][C])[O])[C]([C])[C] 328.167459248 CNP0238427 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA DHDRCZWDHAZLEI 216.72459979722004 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0238427 0.6207554192929179
0.7262560013094326 InChI=1S/C20H24O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,16-17,21H,5-7H2,1-4H3 696.0;1684.0;1404.0;2020.0;1056.0;1920.0;1504.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])[c][c][c][C]=O;117.0698:[C]([C])([C])c1[c][c][c][c][c]1;163.1136:[C]1[C][C][C]([c][c][c][O])[C]C1([C])[C];255.1256:[C]([C])([C])c1[c]c2c([c]c1[O])[C][C]([C]C2=O)C([C])([C])[C];259.0941:[C]([C])([C])c1[c]c2c([c]c1[O])C3([C])[C][C](C2=O)OC3=O;275.1521:[C]([C])C([C])([C])[C][C](C(c1[c]c([C]([C])[C])c([c][c]1)[O])=O)[O] 328.167459248 CNP0293164 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H8]+H+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VUAJCLNFGUYDIL 216.71138173813017 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0293164 0.7672514481941773
0.725316670772348 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)24-16(21)10-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3 696.0;1504.0;796.0;1320.0;1492.0;1639.0;1056.0;796.0;1492.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:C([C])(=O)O[C]([C])[C];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])[C]C(=O)OC([C])([C])C12)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C(C([C])([C])O[C]=O)[C]([C])[C] 328.167459248 CNP0133829 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DMYRPNQHZXKRPG 216.43108991509064 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0133829 0.6113856474838405
0.7247409981730621 InChI=1S/C20H24O4/c1-10(2)8-16(21)23-15-9-12(4)14-7-6-11(3)17(14)19-18(15)13(5)20(22)24-19/h8,14-15,17-19H,3-7,9H2,1-2H3 908.0;1408.0;360.0;1616.0;1504.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:C([C])([C])=[C]C(=O)[O];163.1136:[C]1[C]C(=[C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:C([C])([C])=[C]C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C]C(=[C])[C][C]([C]=[C])[C][C]1[C]=[C];259.0941:[C]1[C][C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C]([C][C]2[O])OC([C]=C([C])[C])=O 328.167459248 CNP0196177 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LQQHANZXULPCPZ 216.2593119136764 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0196177 0.6178154368664788
0.7238393721873269 InChI=1S/C20H24O4/c1-11(2)13-5-6-14-9-18(24-19(14)23)20(4)10-15(20)17(22)7-12(3)16(21)8-13/h7,9,13,15,18H,1,5-6,8,10H2,2-4H3 1508.0;2132.0;1504.0;1392.0;1044.0;796.0;1504.0;796.0;1060.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:[C]=[C][C]C1([C])[C][C]1;99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C]=[C]C([C]1[C][C]1[C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]1[C]C1([C])[C][C]=[C])=O)=O;259.0941:C([C])(=[C]C([C]1[C]C1([C])[C]2[C]=C([C])C(=O)O2)=O)C([C])=O;275.1521:[C]([C][C]([C])C(=[C])[C])C1=[C][C](C2([C])[C][C]2C([C])=O)OC1=O 328.167459248 CNP0315409 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WEJWONOQPGYTMK 215.990270951774 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0315409 0.6243873970553642
0.723466186599031 InChI=1S/C20H24O4/c1-14(2)11-18(22-4)12-15(3)9-10-23-17-7-5-16-6-8-20(21)24-19(16)13-17/h5-9,11,13,18H,10,12H2,1-4H3 1532.0;1156.0;1584.0;1332.0;696.0;708.0 2 91.0541:[c]1[c]c([c])[c][c][c]1;107.0496:[c]1[c][c][c][c]c1O[C];163.1136:[C]([C]=C([C])[C][C][C]=C([C])[C])O[c];255.1256:[c]1[c]c([c])c([c]c1O[C][C]=C([C])[C][C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C]O[C];275.1521:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C]([C]=C([C])[C])O[C])o 328.167459248 CNP0086923 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA ZKUVESFSLKJZMT 215.87891412396323 91.0541_138.6;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0086923 0.5921628508311927
0.7224052306443577 InChI=1S/C20H24O4/c1-11(2)14-6-7-15-10-18(24-20(15)23)19(12(3)4)17(22)8-13(5)16(21)9-14/h8,10,14,18H,1,6-7,9H2,2-5H3 1508.0;2132.0;1504.0;1768.0;1044.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:C([C])([C])=[C][C][C]=[C];99.0452:[C]([C])C(=[C])C(=O)[O];107.0496:[C]([C])=[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C(C(=C([C])[C])[C][C]=[C])=O)=O;259.0941:C([C])([C])=C(C([C]=C([C])C([C])=O)=O)[C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C(C(=C([C])[C])[C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0109933 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA LJIFZXPRNZEHKA 215.5623298472261 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0109933 0.6206555369503044
0.7224052306443577 InChI=1S/C20H24O4/c1-11(2)14-6-7-15-10-18(24-20(15)23)19(12(3)4)17(22)8-13(5)16(21)9-14/h8,10,14,18-19H,1,3,6-7,9H2,2,4-5H3 1508.0;2132.0;1504.0;1768.0;1044.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:C(=[C])([C])[C][C][C]=[C];99.0452:[C]([C])C(=[C])C(=O)[O];107.0496:[C](=[C])[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C](C(=[C])[C])[C][C]=[C])=O)=O;259.0941:C(=[C])([C])[C](C([C]=C([C])C([C])=O)=O)[C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C](C(=[C])[C])[C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0188323 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA YEBDNBDBHUUVGR 215.5623298472261 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0188323 0.6233397413413251
0.7219124790372438 InChI=1S/C20H24O4/c1-12-8-14-9-19(5,23)11-20(14)17(22)13(2)16(24-20)10-18(3,4)7-6-15(12)21/h6-9,23H,10-11H2,1-5H3 1404.0;1404.0;1408.0;1308.0;1156.0;796.0;696.0 2 87.0438:[C]([C])([C][C][O])[O];99.0452:[C]([C])([C][C][C]=O)[O];107.0496:[C](=[C]C([C])=O)[C]([C])[C];163.1136:[C](=[C]C(C([C])=[C][C])=O)C([C])([C])[C];255.1256:[C]([C])=[C]C1=[C][C]([C])[C]C12C(C([C])=C([C][C]([C])[C])O2)=O;259.0941:C([C])(=[C]C1=[C]C([C])([C]C12C(C([C])=C([C])O2)=O)[O])[C]=O;275.1521:[C]([C])=[C]C1=[C]C([C])([C]C12C(C([C])=C([C][C]([C])[C])O2)=O)[O] 328.16745924799994 CNP0137105 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NJYLTGCMNHNUHS 215.41529508064409 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0137105 0.5977327964799122
0.721359839486425 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-16(21)24-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3 1156.0;1492.0;808.0;1320.0;1492.0;1639.0;1056.0;796.0;1492.0 2 87.0438:C([C][C][C])(=O)[O];91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:C([C][C]([C])[C])(=O)[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])C1C([C])([C])[C]C(=O)O2)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C(C([C])([C])[C])[C]([C])O[C]=O 328.167459248 CNP0132820 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HMJSIJZITOCLAD 215.25039003277504 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132820 0.6074403925411799
0.7204688959494722 InChI=1S/C20H24O4/c1-4-17(2)7-6-13-12(10-17)14(21)20(23)15-18(3,16(22)24-20)8-5-11-9-19(11,13)15/h4,6,10-11,14-15,21,23H,1,5,7-9H2,2-3H3 1504.0;1044.0;1404.0;796.0;1144.0;1256.0;796.0;1156.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C]=[C][C]=[C][C]1[C];99.0452:[C]([C])[C]([C])C(=O)[O];117.0698:[C](=[C])C1([C])[C][C]=[C][C]=[C]1;197.078:[C]1[C][C]2[C][C]2[C]3[C]1C(=O)OC3([C][O])[O];255.1256:[C]1[C]=C2C(=[C][C]1[C])[C]([C]([C]3[C]([C])[C][C][C]4[C]C423)[O])[O];259.0941:[C]1[C][C]2[C]C23C(=[C])C(=[C])[C](C4([C]3C1([C])C(=O)O4)[O])[O];275.1521:[C]1[C]=C2C(=[C][C]1[C])[C](C([C]3[C]([C])[C][C][C]4[C]C423)([O])[O])[O] 328.167459248 CNP0117901 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XHJCBVNMOHCTOP 214.9845366634458 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0117901 0.6104068980172168
0.7204413061896386 InChI=1S/C20H24O4/c1-6-10(2)20(22)24-16-8-14-13(5)18(21)19-17(12(4)9-23-19)15(14)7-11(16)3/h6-7,9,13-16H,8H2,1-5H3 908.0;1256.0;360.0;1256.0;1639.0;1539.0;696.0;1508.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:C1([C])=[C][C][C][C][C]1;99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C1([C])=[C][C][C][C][C]1[O];163.1136:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;255.1256:[C]([C])=C([C])[C]O[C]1[C][C][C]([C]=C1[C])c2c([C])[c]o[c]2;259.0941:[C]1=[C][C]2[C]([C][C]1O[C]=O)[C]([C])C(c3c2c([C])[c]o3)=O;275.1521:[C]([C])C(=O)O[C]1[C][C]([C][C])[C]([C]=C1[C])c2c([C])[c]o[c]2 328.167459248 CNP0269213 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA MKWWNWBOBCXLHD 214.9763040086181 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0269213 0.6128757235207511
0.718003470662218 InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3 1856.0;1504.0;1492.0;1504.0;1404.0;1504.0;796.0;708.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C])=[C][C][C][C]=[C];99.0452:[C]([C])=[C][C]O[C]=O;107.0496:[C]([C])=[C][C]([C][C]=[C])[O];163.1136:[C]([C][C])=C([C])[C][C][C]C(=[C])[C]=O;255.1256:[C]([C]C([C])=[C])[C]([C]=[C])[C][C]=C([C])[C][C]1[C]=[C]C(=O)O1;259.0941:[C]([C])C1=[C][C]([C]C([C])=[C][C]2[C]C(=[C])C(=O)O2)OC1=O;275.1521:[C]=1[C][C]C2=[C][C]([C]C([C])=[C][C]([C][C][C]C1[C])[O])OC2=O 328.167459248 CNP0143650 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KTYZKXFERQUCPX 214.248865330459 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0143650 0.6160397333460528
0.7178161545682417 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-8-15(21)7-13(4)20(14,18)5/h6,8,10,13,18H,7,9H2,1-5H3 908.0;360.0;1044.0;1756.0;1903.0;696.0;1060.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]1[C]C([C]=[C][C]1[C])=O;163.1136:c1([C])[c]oc([C][C][C]([C])[C][C])[c]1;255.1256:[C]([C])=C([C])[C]O[C]1c2c([C])[c]oc2[C][C]C1([C])[C][C];259.0941:[c]1[c]oc2[C]C3=[C]C([C][C]([C])C3([C])[C](c12)O[C]=O)=O;275.1521:[C]([C])=C([C])C(=O)O[C]1c2c([C])[c]oc2[C][C]C1([C])[C][C] 328.167459248 CNP0151857 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JEONCFNJWWERCQ 214.19297108728 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0151857 0.6004402824440164
0.7173775606115542 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6,14-18H,3-5,7-9H2,1-2H3 908.0;360.0;1516.0;1256.0;1404.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C][C]1[C]=[C])OC([C][C])=O;259.0941:[C]1[C][C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]2C(=[C])[C][C][C][C]([C]2C1=[C])[O] 328.167459248 CNP0114615 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VNDHCIXTGGYXNT 214.0620967093687 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0114615 0.6197098450746883
0.7172654040105017 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3 1756.0;908.0;360.0;1320.0;1592.0;1539.0;696.0;1508.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:c1([C])[c]oc([C])c1[C];163.1136:c1([C])[c]oc([C]=[C][C]([C])[C][C])[c]1;255.1256:[C]([C])=C([C])[C]O[C]1c2c([C])[c]oc2[C]=[C]C1([C])[C][C];259.0941:[C]1[C][C]([C])C2([C])C(=[C]c3c([c][c]o3)[C]2O[C]=O)C1=O;275.1521:[C][C][C]([C])C1([C])[C]=[C]c2c(c([C])[c]o2)[C]1OC([C][C])=O 328.167459248 CNP0424895 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA KBAIBFVLVFLAEU 214.0286297060788 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0424895 0.5992529379723027
0.7162313537101271 InChI=1S/C20H24O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6-8,10,14,24H,1,9,11H2,2-5H3 1903.0;1392.0;1656.0;1439.0;1156.0;796.0;696.0 2 91.0541:[C](=[C])C([C])([C])[C][C];99.0452:C([C])([C]([C][C])[O])=O;107.0496:[C](=[C])[C]([C])[C]=[C][C]=O;163.1136:[C]1=[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C](=[C])C1([C])[C]=C2C([C][C]([C]([C])[C])[C]([C])[C]2C([C]1)=O)=O;259.0941:[C]1=[C]C(C([C])([C])[C]2[C]C(C(=[C])C([C]=O)(C12[C])[O])=O)=O;275.1521:[C](=[C])C1([C])[C]=C2C([C][C]([C]([C])[C])[C]([C])C2(C([C]1)=O)[O])=O 328.167459248 CNP0186843 C20H24O4 91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NWVCQOCVZQTHHM 213.720073950289 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0186843 0.5952707443258403
0.7157004618296988 InChI=1S/C20H24O4/c1-11-6-7-12-10-13(19(4,5)23)17(22)20(24)16(12)15(11)14(21)8-9-18(20,2)3/h6-7,10,23-24H,8-9H2,1-5H3 1639.0;1508.0;1756.0;960.0;1572.0;1920.0;1056.0;696.0;1920.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C][C]([C])[O])=O;91.0541:c([C])([c])[c][c][c][c];99.0452:[C]([C]C([C])([C])[O])=O;107.0496:[c][c]c([C])[c]C([C])=O;163.1136:[C]([C]C(c(c([C])[c])[c])=O)[C]([C])[C];255.1256:[c]1[c]c([C])[c]c2c1[C]=C(C(C2([C]([C])[C])[O])=O)[C]([C])[C];259.0941:[c]1[c]c([C])c([C]=O)c2c1[C]=C(C([C]2[O])=O)C([C])([C])[O];275.1521:[c]([c][c][C])[c][c]C(C(C(=[C])C([C])([C])[O])=O)(C([C])([C])[C])[O] 328.167459248 CNP0205020 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BVJOZIPOZUJPAB 213.5616583051807 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0205020 0.6138108727111794
0.7155124135038218 InChI=1S/C20H24O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-10,22H,6-8H2,1-5H3 696.0;1144.0;1592.0;796.0;1244.0;696.0;1508.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C]([C]=O)=[C]C([C])([C])[C];163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])[C]=C(C([C]=O)=C2C1([C])[C])C(=[C][C][C])[O];259.0941:[C]([C])([C])C1=C(C=2C([C]=O)=[C]C([C])([C])C2C(C1=O)=O)[O];275.1521:[C]1[C][C]C([C])(C2=[C]C(=C([C][C])C(C2=O)=O)[O])[C]C1([C])[C] 328.167459248 CNP0415967 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RQYVSWXPOCVYOG 213.50554556743964 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0415967 0.5906540601768333
0.7150236664402317 InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3 908.0;360.0;1516.0;1256.0;1404.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];99.0452:C([C])([C])=[C]C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C][C]([C]=[C])[C](C1=[C])[C][C][C]=[C];259.0941:[C]1[C][C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C]([C]1)[O])OC([C]=C([C])[C])=O 328.167459248 CNP0193253 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CEKDWOBPPFOCDL 213.35970573784775 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0193253 0.6189147336918011
0.7144292861273484 InChI=1S/C20H24O4/c1-10(2)5-18(21)23-9-14-13-7-15-11(3)12-6-16(12)20(15,4)8-17(13)24-19(14)22/h5,12,15-17H,3,6-9H2,1-2,4H3 908.0;1044.0;360.0;1903.0;1244.0;1404.0;1504.0;696.0;1404.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:C1(=[C])[C]2[C][C]2[C][C]1;99.0452:C([C])([C])=[C]C(=O)[O];107.0496:C([C])([C])=[C][C]O[C][C];117.0698:C1(=[C])[C]2[C][C]2[C]([C])[C]1[C];163.1136:C1(=[C])[C][C]([C])C([C])([C][C][O])[C]1[C];197.078:C([C])([C])=[C]C(=O)O[C]C(=[C][C])C(=O)[O];259.0941:C1(=[C])[C]2[C][C]2[C]3[C][C]4C([C][C]13)=C([C]O[C]=O)C(=O)O4;275.1521:C([C])([C])=[C]C(=O)O[C][C]=C1[C][C]C([C])([C][C]1[O])[C]2[C][C]2 328.167459248 CNP0142689 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LAOPDVQCVJUDMV 213.1823454425102 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0142689 0.6157089479959581
0.7101977588967914 InChI=1S/C20H24O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-10,23H,6-8H2,1-5H3 696.0;1144.0;1592.0;796.0;1408.0;696.0;1508.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])[C]=C([C]=O)[O];107.0496:[C]([C]=O)=[C]C([C])([C])[C];163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])[C]=C(C([C]=O)=C2C1([C])[C])C([C][C][C])=O;259.0941:[C]([C])([C])C=1C(C=2C([C]=O)=[C]C([C])([C])C2C(C1[O])=O)=O;275.1521:[C]1[C][C]C([C])(C2=[C]C(C([C][C])=C(C2=O)[O])=O)[C]C1([C])[C] 328.167459248 CNP0197594 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA AXUDKNLRFSBRIY 211.9196775797413 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0197594 0.5928655930926369
0.7101509729494493 InChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3 696.0;1903.0;1404.0;1504.0;1392.0;1504.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]([C])([C])C(=[C])[C][C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])C(=[C][C])[C]=O;163.1136:[C]1[C][C][C]([C]=[C][C]=O)[C]C1([C])[C];255.1256:[C]([C])([C])C1=[C]C23C(=[C]C1=O)[C][C]([C][C]2O3)C([C])([C])[C];259.0941:[C]([C])([C])C1=[C]C23C(=[C]C1=O)C4([C])[C][C]([C]2O3)OC4=O;275.1521:[C]([C])[C]1[C]([C]([C]2[C]([C]=[C][C]([C])[C])O2)OC1=O)C([C])([C])[C] 328.167459248 CNP0137380 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA CMURQFGSNXTIKZ 211.90571687266805 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0137380 0.5994037146515875
0.7095402631495931 InChI=1S/C20H24O4/c1-10-9-24-18-13(10)16(22)14-11(21)8-12-19(2,3)6-5-7-20(12,4)15(14)17(18)23/h8,10,22-23H,5-7,9H2,1-4H3 696.0;1772.0;1592.0;796.0;1451.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]1[C]Oc([c]1)[c][O];107.0496:[C]([C]=[C]C([C])([C])[C])=O;163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])C(=[C][C]c3c2c([c][c]c3[O])[O])C1([C])[C];259.0941:[C]1([C])[C]Oc2c1c(c3C([C]=[C]C([C])([C])c3c2[O])=O)[O];275.1521:[C]([C][C][C]([C])c1[c]c(c([C][C])c(c1[O])O[C])[O])[C]([C])[C] 328.167459248 CNP0108594 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA MAXBZLCRMKJTGB 211.7234839350686 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0108594 0.6129140534697195
0.7084781586127858 InChI=1S/C20H24O4/c1-12(2)8-15(21)9-13(3)6-7-16-19(23-5)10-17-14(4)24-11-18(17)20(16)22/h6,8,10,22H,4,7,9,11H2,1-3,5H3 1772.0;1572.0;1160.0;1224.0;1056.0;696.0;1584.0 2 87.0438:[c]([c][c][O])O[C];99.0452:c([C])([c]O[C])[c][O];107.0496:[C]([C])=[C]C([C][C][C])=O;163.1136:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)[c];255.1256:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c1c([c][c][c][c]1)O[C];259.0941:[C]([C]=[C][C][C]=O)c1c([c]c2C(=[C])O[C]c2c1[O])O[C];275.1521:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c(c([c])O[C])c([c][C])[O] 328.16745924799994 CNP0221603 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LSOHVISLXBAOJE 211.40655692681412 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0221603 0.6109118722774426
0.7077397202294042 InChI=1S/C20H24O4/c1-11-6-7-12-10-13(20(4,5)23)17(22)18-16(12)15(11)14(21)8-9-19(2,3)24-18/h6-7,10,22-23H,8-9H2,1-5H3 1651.0;1672.0;2184.0;1056.0;1572.0;2196.0;1056.0;708.0;1920.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[c]([c][C]([C])[O])[O];91.0541:[c]([c]c([C])[c])[c][c];99.0452:[C]([C][C]=O)[C]([C])[O];107.0496:[c][c]c([C])[c]C([C])=O;163.1136:[C]([C]C(c(c([C])[c])[c])=O)[C]([C])[C];255.1256:[c]1[c]c([C])[c]c2c1[c]c([c]c2O[C]([C])[C])C([C])([C])[O];259.0941:[c]1[c]c([C])c([C]=O)c2c1[c]c(c(c2[O])[O])C([C])([C])[O];275.1521:[C]([C])C([C])([C])Oc1c([c][c]c(c1[O])C([C])([C])[O])[c][c][C] 328.16745924799994 CNP0282463 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KSDFTFBWBVMNAD 211.1862103794499 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0282463 0.6507646201007834
0.7076355086306584 InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)12(5-8-20(13)16(15)24-20)18(2,3)7-6-14(19)21/h6-7,11-13,16H,5,8-9H2,1-4H3 1756.0;1920.0;1492.0;796.0;1892.0;796.0;696.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])C(=O)O[C][C];107.0496:[C]=[C]C([C]([C])[C][C])=O;163.1136:[C]1=[C]C([C]([C])[C]([C][C])C1([C])[C])=O;255.1256:[C]1=[C]C(C2([C])[C]([C][C][C]3[C]2[C][C]([C][C]3)[O])C1([C])[C])=O;259.0941:[C]1[C][C]C([C])([C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4)[C]=O;275.1521:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4 328.167459248 CNP0353676 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WBIBIWFRZZOHCY 211.1551141275544 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0353676 0.604870101824458
0.7007697153338259 InChI=1S/C20H24O4/c1-12-9-15(21)17-19(2,3)6-4-7-20(17)14(12)10-16(24-18(20)22)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3 696.0;1404.0;1404.0;1492.0;1504.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:C([C])(=[C]C([C]C([C])([C])[C])=O)[C][C];255.1256:[c]1[c]c([c]o1)[C][C][C]2C([C])=[C]C([C](C([C])([C])[C])[C]2)=O;259.0941:[c]1[c]c([c]o1)[C]2[C][C]3C([C])=[C]C([C]C3([C])C(=O)O2)=O;275.1521:[C]1[C][C]C23[C]([C][C]([c])OC2=O)C([C])=[C]C([C]3C1([C])[C])=O 328.167459248 CNP0145990 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA ZXAQPJDGLUOZPV 209.10639363587885 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0145990 0.6151293418840196
0.6995486478165966 InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8-10,13,17,22H,5-7H2,1-4H3 696.0;1404.0;1320.0;1680.0;1408.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;163.1136:[C]1[C][C][C]([C]([C][C])C1([C])[C])[C]=O;255.1256:[C]1[C][C]C23[C]C([C]=[C][C][C])=[C][C]([C]2C1([C])[C])OC3=O;259.0941:[C]([C])([C])C1=[C]C2=[C][C]3[C]C([C])(C2=C(C1=O)[O])C(=O)O3;275.1521:[C]([C])C([C])([C])[C][C]([C]=C1[C]=C([C]([C])[C])C(C(=[C]1)[O])=O)[O] 328.167459248 CNP0159868 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CYJLXXSGOZGYMC 208.74203282044024 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0159868 0.6001275199479886
0.697977174126193 InChI=1S/C20H24O4/c1-10-9-23-17-11(10)7-12-13-8-14-19(2,3)5-4-6-20(14,18(22)24-13)15(12)16(17)21/h7,10,13-14,21H,4-6,8-9H2,1-3H3 696.0;1404.0;1584.0;1516.0;1428.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]1([C])[C]Oc(c1[c])[c];163.1136:[C]1[C][C][C]([C]([C][C])C1([C])[C])[C]=O;255.1256:[C]1[C][C]C2([C]([C][C]c3[c][c][c]c(c32)[O])C1([C])[C])[C]=O;259.0941:[C]1([C])[C]Oc2c1[c]c3[C]4[C][C]C([C])(c3c2[O])C(=O)O4;275.1521:[C]([C])C([C])([C])[C][C][C](c1[c]c2[C]([C])[C]Oc2c([c]1)[O])[O] 328.167459248 CNP0424447 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA GNMZEYKZSUSJFQ 208.27311244773628 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0424447 0.643229053017915
0.6971785098642974 InChI=1S/C20H24O4/c1-10-9-24-17-11-8-12(21)18-19(2,3)6-5-7-20(18,4)14(11)16(23)15(22)13(10)17/h8,10,18,23H,5-7,9H2,1-4H3 696.0;1668.0;1392.0;1756.0;1408.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])([C][O])[C][C]=O;107.0496:[C]1([C])[C]OC([C]=[C])=[C]1;163.1136:[C]([C])C([C])([C])[C]([C]=O)C([C])([C])[C];255.1256:[C]1[C][C]C2([C])[C]C(=[C]C([C]2C1([C])[C])=O)C3=[C][C][C]O3;259.0941:[C]1([C])[C]OC=2C3=[C]C([C]C([C])([C])C3=C(C(C12)=O)[O])=O;275.1521:[C]([C])C([C])([C]=C(C(C=1[C]([C])[C]O[C]1)=O)[O])[C]C([C])([C])[C] 328.167459248 CNP0254807 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA UGNGMUVRCLLBNO 208.0347947809243 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0254807 0.5933076154513368
0.6966001050042077 InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-13(5)20(22)24-19(15)18-11(3)6-7-14(18)12(16)4/h8,14-16,18-19H,3-7,9H2,1-2H3 908.0;1408.0;360.0;1256.0;1404.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:C([C])([C])=[C]C(=O)[O];117.0698:[C]1[C]C(=[C])[C][C]1C(=[C])[C];163.1136:[C]1[C]C(=[C])[C]([C]1)[C]([C]([C])[C]=[C])[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C][C]([C]=[C])[C][C]([C]=[C])[C]C1=[C];259.0941:[C]1[C][C][C]2[C]1C(=[C])[C]([C][C]3C(=[C])C(=O)O[C]32)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C]([C][C][C]2[O])OC([C]=C([C])[C])=O 328.167459248 CNP0279916 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA DDFUOJNBHWSVLD 207.86220148571147 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0279916 0.6120101022137368
0.694881299140462 InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24) 1060.0;696.0;1539.0;1056.0;1044.0;796.0;1508.0 2 87.0438:[C][C][C]C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])([C])C(=[C][C])[C]=O;163.1136:[C]([C])[C]1C([C])=C([C][C][C]1[C])[C]=O;255.1256:[C]1[C]C2=C(C([C]=C([C]([C])[C])C2=O)=O)[C]([C])[C]1C([C])=[C];259.0941:[C]1[C]C(=C([C]=O)C2([C])[C][C]C(=C([C])[C]12)C(=O)[O])[C]=O;275.1521:[C]1[C]C(=[C]C2([C])[C][C]C(=C([C])[C]12)C(=O)[O])C([C][C][C])=O 328.167459248 CNP0322496 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA PDPFWAJAYGLYHD 207.34931788406087 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0322496 0.5925509222208412
0.6930110477668957 InChI=1S/C20H24O4/c1-13-6-5-7-17(16(13)4)10-19-18(14(2)11-23-19)12-24-20(22)9-8-15(3)21/h5-8,11,21H,9-10,12H2,1-4H3 908.0;696.0;360.0;808.0;1703.0;1772.0;896.0;1091.0;1572.0;2067.0 2 87.0438:[C]([C]=[C][O])[C]=O;91.0541:[c]1[c][c][c]c([C])[c]1;99.0452:[C]([C]=C([C])[O])[C]=O;107.0496:c1([C])[c]oc([C])c1[C];117.0698:[c]1[c][c]c([C][c])c([C])[c]1;163.1136:[c]([C])c([C])[c][C]c1[c]c([C])[c]o1;197.078:[C]([C]=C([C])[O])C(=O)O[C]c1[c][c]o[c]1;255.1256:[c]1[c][c]c([C]c2c([C]O[C][C])c([C])[c]o2)c([C])c1[C];259.0941:[c][c][c][c][C]c1c([C]OC([C][C]=C([C])[O])=O)[c][c]o1;275.1521:[C]([C]=C([C])[O])[C]O[C]c1c([C])[c]oc1[C][c]c([C])[c][C] 328.16745924799994 CNP0175650 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XUIVGGKBNNIOMU 206.79124365316653 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0175650 0.5802236826940861
0.6889138208339165 InChI=1S/C20H24O4/c1-19(2)6-4-7-20(3)15-13(9-14(21)18(19)20)11-24-17(15)16(22)12-5-8-23-10-12/h5,8-10,15,17-18H,4,6-7,11H2,1-3H3 696.0;1508.0;1392.0;1504.0;2032.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]1[C]O[C]([C]1)[C]=O;107.0496:[C]1=[C]C([C][C]([C])[C]1)=O;163.1136:[C]([C][C])C([C])([C])[C]C([C]=[C][C])=O;255.1256:[C]1[C][C]C2([C])[C]([C]=[C]C([C]2C1([C])[C])=O)[C]C([c][c])=O;259.0941:[c]1[c]c([c]o1)C([C]2[C]3C(=[C]C([C]C3([C])[C])=O)[C]O2)=O;275.1521:[C]1[C][C]C2([C])[C]3C(=[C]C([C]2C1([C])[C])=O)[C]O[C]3C([c])=O 328.167459248 CNP0078547 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA OURYNIQELBOZMX 205.56865036878787 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0078547 0.6051164484971361
0.6855249792568211 InChI=1S/C20H24O4/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)16(22)18(24)20(17(14)23)8-10(20)2/h10,12,17,23H,5-8H2,1-4H3 1592.0;1144.0;1592.0;796.0;1244.0;796.0;1492.0 2 85.1008:[C]([C])[C]([C])[C][C];99.0452:[C]1[C]C1([C][O])[C]=O;107.0496:[C]([C])=C([C])[C][C][C]=O;163.1136:[C]1[C]C([C])=C([C])[C]([C][C]=O)[C]1[C];255.1256:[C]1[C][C]=C([C])[C]2[C]C(C(=[C]C12[C])[C]([C]3[C][C]3[C])[O])=O;259.0941:[C]1([C])[C]C12[C](C=3C([C][C]C([C])([C])C3C(C2=O)=O)=O)[O];275.1521:[C]([C]C([C])=[C][C])[C]([C])C1=[C][C](C([C])([C][C])C(C1=O)=O)[O] 328.167459248 CNP0077703 C20H24O4 85.1008:[C6H10+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WSSFJCPDJBHGRX 204.5574359494373 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0077703 0.5840805780740743
0.684006585597368 InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 696.0;348.0;796.0;808.0;1091.0;1191.0;1572.0;1324.0;1784.0;1324.0 2 87.0438:C([C])([C][C][O])=O;91.0541:[c]1[c][c][c]c([c]1)[C];99.0452:C([C])([C][C]([C])[O])=O;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c][c][c]c([c]1)[C][C][C];163.1136:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];197.078:[C]([C][c][c]c([c][O])O[C])[C]([C][C]=O)[O];255.1256:[c]1[c][c][c]c([c]1)[C][C]C([C][C]([C][C]c([c][c])[c])[O])=O;259.0941:[C]([C][c][c])C([C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O])=O;275.1521:[c]1[c][c][c]c([c]1)[C][C]C([C][C]([C][C][c][c][c]O[C])[O])=O 328.16745924799994 CNP0241871 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H7]+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;197.078:[C10H13O4]+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JHJPDDBIHSFERA 204.10435440881088 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0241871 0.7985963377355302
0.6839126633190552 InChI=1S/C20H24O4/c1-24-20-18(22)13-16(14-19(20)23)11-12-17(21)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,22-23H,5-6,9-12H2,1H3 1324.0;348.0;1672.0;1672.0;448.0;448.0;1324.0;1784.0;2067.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c][c][c]c([c]1)[C];99.0452:[c][c]c([c]O[C])[O];107.0496:[C]([C]c([c])[c])C([C])=O;163.1136:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;197.078:[C]([C]c1[c]c(c(c([c]1)[O])O[C])[O])[C]=O;255.1256:[c]1[c][c][c]c([c]1)[C][C][C][C]C([C][C]c([c])[c][c][O])=O;259.0941:[C]([C][C][c][c])[C]C([C][C]c1[c]c(c(c([c]1)[O])[O])[O])=O;275.1521:[C]([C][C][c][c][c])[C][C][C][C]c1[c]c(c(c([c]1)[O])O[C])[O] 328.167459248 CNP0122548 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BBWDATRBMFZKCL 204.0763284418344 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0122548 0.7303528537569353
0.6825520708077489 InChI=1S/C20H24O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,16,21-22H,2-6,9H2,1H3 1256.0;1268.0;2296.0;708.0;1068.0;708.0;1256.0;1156.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c][c]c([c]1)O[C])[C];255.1256:[C][C][C]c1[c][c]c(c([c]1)O[C])Oc2[c]c([C])[c][c][c]2;259.0941:[C]([C]c1[c][c]c(c([c]1)Oc2[c][c][c][c]c2[O])[O])[C][O];275.1521:[C]1[C][C]c2[c][c]c(c([c]2)O[C])O[c][c][c][C][C][C]([C]1)[O] 328.16745924799994 CNP0198470 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SKQFVMGWNXOEPV 203.6703340230948 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0198470 0.6705429897882069
0.6808828906782318 InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3 2020.0;1772.0;1592.0;796.0;1268.0;796.0;1492.0 2 87.0438:[C]([C])O[c][c][O];99.0452:[C]1[C][c]c([c][O])O1;107.0496:[C]1[C]C1([C])[C][C][C]=O;163.1136:[C]1[C][C]2[C]C2([C])[C]([C][C]=O)[C]1[C];255.1256:[C]1[C][C]2[C]C2([C])[C]3[C]C(c4c(c([c][c][c]4)[O])C13[C])=O;259.0941:[C]1([C])[C]c2c(c3C([C][C]C([C])([C])c3c(c2O1)[O])=O)[O];275.1521:[C]([C][C]1[C][C]1[C])[C]([C])c2[c]c(c([C])c(c2[O])O[C][C])[O] 328.167459248 CNP0297374 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GPIGVCZXQKXKDE 203.1722585075944 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0297374 0.632603227038528
0.6807174062331269 InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h8-10,18,24H,6-7H2,1-5H3 1639.0;1672.0;1320.0;1703.0;1056.0;796.0;1392.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])[C]C([C][O])=O;107.0496:[C]([C])([C])C(=[C])C([C])=O;163.1136:[C]1[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C]([C])([C])C1=[C]C2=[C]C([C]([C]([C])[C])[C]([C])C2=[C]C1=O)=O;259.0941:[C]1[C]C(C([C])([C])[C]2C([C]=[C]C(=C([C]=O)[O])C12[C])=O)=O;275.1521:[C]([C])([C])C(=[C])C(C(=[C]C([C])([C])[C]C([C])([C])C([C])=O)[O])=O 328.167459248 CNP0165470 C20H24O4 85.1008:[C6H10+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA QRQXVGKAYRQVAJ 203.12287872596067 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0165470 0.5800810127851328
0.6807083631590388 InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3 896.0;908.0;1903.0;460.0;960.0;2034.0;348.0;2198.0;1256.0;1520.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])=C([C])[C][c][c];99.0452:[C]1=[C]C(=[C])[C](O1)[O];107.0496:[C][C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C])[C][c][c]c([C])[c];163.1136:[C]([C][C])=C([C])[C]c1[c]c([C])[c]o1;255.1256:[C]([C][C]C([C])=[C][C]O[C]1C(=[C])[C]=[C]O1)=C([C])[C][c][c];259.0941:[C]([C][C]C([C])=[C]C(=O)O[C][O])=[C][C]c1[c]c([C])[c]o1;275.1521:[C]([C][C]C([C])=[C]C(=O)O[C][C])=C([C])[C]c1[c]c([C])[c]o1 328.167459248 CNP0205279 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA OADOLQVJFHCCSN 203.12018031510104 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0205279 0.5872361401455939
0.680046686462723 InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23) 2167.0;1672.0;2067.0;696.0;708.0;1324.0;708.0;1324.0;1324.0 2 87.0438:[c]([c])O[C][C][O];91.0541:c([C])([c])[c]c([C])[c];99.0452:c([c])([c])O[C][C][O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c][c][c]c([C]([C])[C])[c]1;163.1136:[c]1[c]c([c]c([C]([C])[C])c1[O])[C][c];255.1256:[c]1[c]c([c]c([C][C])c1[O])[C]c2c([C])[c]c([c]c2[C])[O];259.0941:[c]([c][c][C]c1c([C])[c]c([c]c1[C])O[C]C(=O)[O])[c][O];275.1521:[C]([C])([C])[c][c][c][C]c1c([C])[c]c([c]c1[C])O[C]C(=O)[O] 328.167459248 CNP0068186 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QNAZTOHXCZPOSA 202.92273909483717 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0068186 0.6442195021390569
0.6791185849252168 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3 1756.0;908.0;1244.0;360.0;1492.0;2198.0;696.0;1508.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C]([C])C(=[C])[C]=O;255.1256:[C]([C])=C([C])C(=O)O[C]1[c][c][C]C2=[C][C][C][C]([C])C21[C];259.0941:[C]1[C][C]=C2C(c3c([c][c]o3)[C](C2([C])[C]1[C])O[C]=O)=O;275.1521:[C]1[C][C]=[C]C([C])([C]1[C])[C](c2c([C])[c]o[c]2)OC([C][C])=O 328.167459248 CNP0210127 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZGPJMFUBGMSEDV 202.6457979525628 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0210127 0.587725977476425
0.6779680627007748 InChI=1S/C20H24O4/c1-12-13(2)20(15-7-10-17(22-3)18(11-15)23-4)24-19(12)14-5-8-16(21)9-6-14/h5-13,19-21H,1-4H3 1224.0;1268.0;1224.0;708.0;1068.0;708.0;1584.0;1156.0;1324.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C](c2[c][c][c]c([c]2)O[C])O1;259.0941:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)O[C])[O];275.1521:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])[C]([C])[C](c([c])[c])O2 328.167459248 CNP0397828 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XCRBJSLPMIXFOO 202.3024875213516 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0397828 0.6528375668796055
0.6708413607279734 InChI=1S/C20H24O4/c1-13-5-4-7-20-17(3)11-19(24-20,15-6-8-22-10-15)23-12-18(13,20)16(21)9-14(17)2/h5-6,8,10,14H,4,7,9,11-12H2,1-3H3 1492.0;1504.0;1768.0;1492.0;1404.0;2032.0;796.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];91.0541:[C]=1[C][C][C][C]C1[C];99.0452:[C]([C])[C]([C][O])[C]=O;107.0496:[C]([C])=C([C])[C]C([C])=O;163.1136:[C]=1[C][C][C][C](C1[C])C([C][C][C])=O;255.1256:[C]=1[C][C]C23C([C])([C][C]([c][c])O2)[C]([C])[C]C([C]3C1[C])=O;259.0941:[c]1[c]c([c]o1)C23[C]C4([C])[C]([C])[C]C([C]([C]O2)[C]4O3)=O;275.1521:[C]=1[C][C]C23C4([C])[C]C([c])(O[C]C2(C1[C])C([C][C]4[C])=O)O3 328.16745924799994 CNP0216124 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HNNFHZJWACUQJP 200.17591310547476 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0216124 0.5878327546440263
0.6699676014414391 InChI=1S/C20H24O4/c1-9-10-5-6-13-19(4)15-11(18(2,3)8-12(15)21)7-14(24-19)20(13,16(9)22)17(10)23/h10,13-14,17,23H,1,5-8H2,2-4H3 1539.0;1492.0;796.0;1404.0;1156.0;1144.0;696.0 2 91.0541:[C]1[C]C([C])([C])[C]=[C]1;99.0452:C(=[C])([C][C][O])[C]=O;107.0496:C1([C]C([C])([C])[C]=[C]1)=O;163.1136:C1([C]C([C])([C])[C]=C1[C]([C])[C][C])=O;255.1256:[C]1[C][C][C][C]2[C]1C3([C])C4=C([C][C]2O3)C([C])([C])[C]C4=O;259.0941:[C]1[C][C]2C(=[C])C(C3([C]1[C]4C(=[C][C][C]3O4)[C]=O)[C]2[O])=O;275.1521:[C]1[C][C][C]([C]2[C]1C3([C])C4=C([C][C]2O3)C([C])([C])[C]C4=O)[O] 328.167459248 CNP0279398 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA MJXXHOYVYOQSOU 199.91518743580733 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0279398 0.5907513007675879
0.6692886783051674 InChI=1S/C20H24O4/c1-19-8-3-9-20(2,18(22)23)16(19)7-5-12-10-15-13(4-6-14(12)19)11-17(21)24-15/h10-11,16H,3-9H2,1-2H3,(H,22,23) 1592.0;696.0;1492.0;796.0;1416.0;1856.0;1156.0;796.0;1392.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[C][C]C(=[C][C]=O)[C]=[C];117.0698:[C]1[C]C([C])=C([C])[C]([C])[C]1;163.1136:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;255.1256:[C]1[C]C2=[C]C(=O)OC2=[C]C=3[C][C][C]C([C])([C][C][C])C13;259.0941:[C]([C]C([C]=C1C([C])=[C]C(=O)O1)=[C][C])[C][C]([C])C(=O)[O];275.1521:[C]([C])C(=C([C])[C]=[C][O])C1([C])[C][C][C]C([C])([C]1[C])C(=O)[O] 328.167459248 CNP0263921 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H23O3]+ UHFFFAOYSA BNJWIAKPZPKUQY 199.71259995881556 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0263921 0.5935046648977245
0.6617484860403534 InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3 896.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;1156.0;1324.0 2 85.1008:[C]1([C])[C]([C])[C][C]1;87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C]([C])[C]([c])[C]1[c][c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]1c2[c][c]c(c([c]2)O[C])[O];259.0941:[c]1[c]c([c]c(c1[O])[O])[C][C]c2[c][c]c(c([c]2)O[C])[O];275.1521:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C])[C]([C])[C]2[c][c][c]O[C] 328.167459248 CNP0132092 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QDBUCXMBHJMGCN 197.4626419807296 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132092 0.642066945023244
0.661722626080635 InChI=1S/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23) 1592.0;2167.0;1156.0;2067.0;1156.0;1920.0;796.0;708.0;1492.0;1492.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[c]([c])O[C][C][O];91.0541:[c]1[c][c][c]c([C])[c]1;99.0452:c([c])([c])O[C][C][O];107.0496:[c]1[c]c([c]c([C])[c]1)[O];117.0698:[C]1[C]c([c])c([c][c])[C][C]1;163.1136:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=O;255.1256:[C]1[C]c2[c]c([c][c]c2[C]3[C][C][C]4[C]([C][C]C4=O)[C]13)[O];259.0941:[c]1[c]c([c]c([C])c1[C][C][C][C]([C])[C]=O)O[C]C(=O)[O];275.1521:[c]1[c]c([c]c([C])c1[C]([C][C])[C]([C])[C][C][C])O[C]C(=O)[O] 328.167459248 CNP0051107 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XSDCLHQDGODZPZ 197.45492549013647 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0051107 0.6506507436942546
0.6615137349237867 InChI=1S/C20H24O4/c1-10(2)11-4-6-14-12(17(11)21)5-7-15-16-13(8-9-20(14,15)3)18(22)24-19(16)23/h4,6,10,15,19,21,23H,5,7-9H2,1-3H3 1604.0;1684.0;1616.0;1144.0;1056.0;696.0;1404.0;1144.0;1604.0 2 87.0438:[C]([C])=[C][C]([O])[O];91.0541:[c][c]c([C]([C])[C])[c];99.0452:C([C])(=[C][C][O])[C]=O;107.0496:[c]1[c][c]c(c([C])[c]1)[O];117.0698:[c]1[c]c([C]([C])[C])[c][c][c]1;163.1136:[c]1[c]c([C]([C])[C])c(c([C][C])[c]1)[O];255.1256:[c]1[c]c([C]([C])[C])c([c]c1C2([C])[C][C]C(=[C][C]2)[C]=O)[O];259.0941:[c]1[c][c]c([c]c1C2([C])[C][C]C3=C([C]2)[C]([O])OC3=O)[O];275.1521:[c]1[c]c([C]([C])[C])c([c]c1C2([C])[C][C][C]=C([C]2)[C]([O])[O])[O] 328.167459248 CNP0294501 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZXERCQNLXVYOJO 197.39259334947 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0294501 0.6979844050575624
0.6589424813620793 InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3 1256.0;1324.0;1256.0;2020.0;696.0;1256.0;1256.0;1156.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];163.1136:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[O];255.1256:[C][C][C]c1[c]c(-c2[c]c([C])[c][c][c]2)c(c([c]1)O[C])[O];259.0941:[C]([C]c1[c][c]c(c([c]1)-c2[c][c][c]c(c2[O])[O])[O])[C][O];275.1521:[C]1[C][C]c2[c]c(-[c][c][c][C][C][C]([C]1)[O])c(c([c]2)O[C])[O] 328.16745924799994 CNP0135739 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AVDQDLSGSIPLPN 196.6253433561453 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0135739 0.6486161939977778
0.6579029544798767 InChI=1S/C20H24O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15-16,21-22H,6-9H2,1-3H3 1592.0;2020.0;1684.0;1668.0;2020.0;1156.0;1256.0;1044.0;1144.0;1768.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:[C]([C])([c][c][O])[O];91.0541:[c][c]c([C]([C])[C])[c];99.0452:[C]([C][O])[C][C][C][O];107.0496:[C]([C])([C])[c]c([c][c])[O];117.0698:[c]1[c]c([C]([C])[C])[c][c][c]1;163.1136:[c]1[c]c([C]([C])[C])c(c([c]1)[C][C])[O];255.1256:[c]1[c]c([C][C])c(c2c1C3([C])[C][C][C]=[C][C]3[C][C]2[O])[O];259.0941:[c]1[c][c]c(c2c1[C]([C])[C]([C][C]2[O])C=3[C]OC([C]3)=O)[O];275.1521:[c]1[c]c([C]([C])[C])c(c(c1[C]([C])[C][C][C][C]=O)[C]([C])[O])[O] 328.167459248 CNP0307333 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA KGCDYKSFCAAZLR 196.31515341404517 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0307333 0.6780306896659436
0.6553513536074496 InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3 1504.0;1492.0;1392.0;1244.0;1516.0;1044.0;1044.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])[C]O[C]=O;99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C][C]C(=[C])[C][C][C]=O;163.1136:[C]([C])[C]1C([C])([C][C][C][C]1[C]=O)[C];255.1256:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)[C]3[C][C][C][C][C]13;259.0941:[C]1[C][C]C2([C][C]C(c3[c][c]o[c]3)=O)[C][C]1[C]OC2=O;275.1521:[C]1[C]C(=[C])[C]([C]C([c])=O)C23[C][C][C]C([C])([C]OC2=O)[C]13 328.16745924799994 CNP0242864 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MMJRZYRMOZZOKA 195.55376769095176 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0242864 0.6214393299241396
0.6522170055122389 InChI=1S/C20H24O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,9,13,15-16,21H,5-6,8H2,1-4H3 1756.0;1508.0;1492.0;960.0;1404.0;1856.0;1056.0;1332.0;1392.0;1072.0 2 85.1008:[C]([C])[C][C]([C])[C];87.0438:C([C][O])([C][C])=O;91.0541:[C][C][C]=[C][C]=[C][C];99.0452:C([C][O])([C]([C])[C])=O;107.0496:C([C])(=[C][C]=[C][C])[C]=O;117.0698:[C]1[C]C(=[C])[C]C([C])([C])[C]1;163.1136:[C]([C])[C]1C([C])([C])C([C]=[C][C]1[C])=O;255.1256:[C]1[C]C2=[C][C][C]([C][C]2C3([C])[C]=[C]C(C([C])([C])[C]13)=O)[O];259.0941:C1([C])=C2[C]=[C][C]([C][C]2OC1=O)C([C])([C]=C([C]=O)[O])[C];275.1521:[C]1[C]C2=[C][C][C]([C][C]2C3([C])[C]=C(C(C([C])([C])[C]13)=O)[O])[O] 328.167459248 CNP0115225 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HEWHSDALWFDVII 194.6184929320008 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0115225 0.5882542904356421
0.6513909600969349 InChI=1S/C20H24O4/c1-11(2)8-16(21)23-9-14-10-24-20-18(14)13(4)17-12(3)6-5-7-15(17)19(20)22/h8,10,12,22H,5-7,9H2,1-4H3 908.0;2120.0;360.0;1584.0;2184.0;2284.0;696.0;2284.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])([C])c([c][C])[c];99.0452:C([C])([C])=[C]C(=O)[O];107.0496:[c]([C])c1c([C])[c]o[c]1;163.1136:[C]([C])c(c([C]([C])[C])c([C])[c])[c][O];197.078:C([C])([C])=[C]C(=O)O[C][c][c]o[c][c][O];259.0941:C([C])([C])=[C]C(=O)O[C]c1[c]oc2c1c([C])[c][c]c2[O];275.1521:[C]([C])[C]([C])[c]c([C])c([c][C]OC([C]=C([C])[C])=O)[c]o[c] 328.167459248 CNP0173334 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YVAXLIKNGICRDR 194.37200485753917 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0173334 0.6019953888989312
0.6501373854485382 InChI=1S/C20H24O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h6,12,14-15H,1,4-5,7-10H2,2-3H3 1492.0;1492.0;1392.0;796.0;1144.0;696.0;1392.0;1404.0 2 87.0438:[C][C]C(=O)O[C];91.0541:[C]=1[C][C][C][C]([C])[C]1;99.0452:C([C][C][C])(=O)O[C];117.0698:[C]=1[C][C]2[C][C]([C]C2=[C])[C]1;197.078:[C]1[C][C][C]2[C]([C]C(=O)O[C])[C]1C(=O)O2;255.1256:[C]=1[C][C]2[C]C3([C]C2=[C])C1C45[C][C][C][C]([C]4[C]3)C(=O)O5;259.0941:C1(=[C])[C]C2([C][C]1[C])C(=[C])[C]([C][C]2C(=O)O[C])O[C]=O;275.1521:[C]=1[C][C][C]C2([C])C1C3([C][C][C][C]([C])[C]3[C]2C(=O)O[C])[O] 328.167459248 CNP0332642 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA HQSDLFRIZKDOEE 193.9979440667489 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0332642 0.5885171042319707
0.6499179121966138 InChI=1S/C20H24O4/c1-12-4-5-15-16(8-14-9-20(15,3)18(22)24-14)19(12,2)10-17(21)13-6-7-23-11-13/h6-7,11-12,14H,4-5,8-10H2,1-3H3 1144.0;1492.0;1504.0;696.0;1504.0;1044.0;1504.0;1144.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:[C]([C])([C])O[C]=O;91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]1[C][C]([C])C(=O)O1;107.0496:[C]1([C][C]=[C][C]([C])[C]1)[O];163.1136:[C]1[C][C]([C])C([C])([C][C]=O)C([C])=[C]1;255.1256:[c]1[c]c([c]o1)C([C]C([C])([C][C])C=2[C][C][C][C]([C])[C]2)=O;259.0941:[c]1[c]c([c]o1)C([C][C]C=2[C][C]3[C]C([C])([C]2)C(=O)O3)=O;275.1521:[C]1[C][C]([C])C([C])([C]C([c])=O)C=2[C][C]3[C]C([C])(C12)C(=O)O3 328.167459248 CNP0324734 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VFBKPZBZQXAVHP 193.9324542785842 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0324734 0.6028078136156858
0.6490794951253273 InChI=1S/C20H24O4/c1-9(2)13-8-14(11(5)7-15(13)21)17-12(6)18(22)20(24)16(10(3)4)19(17)23/h7-10,21,24H,1-6H3 1684.0;1144.0;696.0;1784.0;1060.0;1320.0;1308.0;1060.0 2 91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C]([C])[C]=C([C]=O)[O];107.0496:c1([C])[c]c([c][c][c]1)[O];117.0698:[C]([C])([C])c([c])[c][c][c][C];163.1136:[C]([C])([C])c1[c]c(c([C])[c]c1[O])[C];255.1256:[C]([C])([C])c1[c]c(c([C])[c][c]1)[C]C(C([C]([C])[C])=[C][O])=O;259.0941:[C]([C])c1[c]c(c([C])[c]c1[O])C(=C([C])C([C][O])=O)[C]=O;275.1521:[C]([C])([C])c1[c]c(c([C])[c]c1[O])[C]C(C([C]([C])[C])=[C][O])=O 328.167459248 CNP0318668 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA LCYBFRVRIDYNSS 193.68227456005008 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0318668 0.620158775112892
0.6475540253801513 InChI=1S/C20H24O4/c1-4-6-13-16(22)12-7-8-14-19(2,11-21)9-5-10-20(14,3)15(12)18(24)17(13)23/h4,7-8,14,21,23H,1,5-6,9-11H2,2-3H3 1256.0;1392.0;1508.0;2184.0;1492.0;1256.0;1044.0;1144.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]1=[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C])[C][C]C([C][C])=O;163.1136:[C]1[C][C]C([C])([C]C1([C])[C][O])[C]=[C];255.1256:[C](=[C])[C]C=1C(C=2[C]=[C][C]C([C])([C][C][C])C2C([C]1)=O)=O;259.0941:[C]1=[C]C2=C(C(C(=C([C])C2=O)[O])=O)[C]([C])[C]1[C]([C])[C][O];275.1521:[C]1=[C][C]=C(C(C(=[C][C])[O])=O)C2([C])[C][C][C]C([C])([C][O])[C]12 328.167459248 CNP0140840 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JFLWGFZRWPOVRQ 193.2270815486591 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0140840 0.5723403683971781
0.6456630528113061 InChI=1S/C20H24O4/c1-23-20-13-15(8-12-18(20)22)19-4-2-3-17(24-19)11-7-14-5-9-16(21)10-6-14/h5-6,8-10,12-13,17,19,21-22H,2-4,7,11H2,1H3 1156.0;1324.0;808.0;1224.0;348.0;1068.0;708.0;1324.0;2020.0;1324.0 2 85.1008:[C]([C][C])[C][C][C];87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[O];255.1256:[C]1[C][C][C](c([c][c])[c])O[C]1[C][C]c2[c][c]c([c][c]2)[O];259.0941:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)O[C])[O])[c][O];275.1521:[C]1[C][C][C](c2[c][c]c(c([c]2)O[C])[O])O[C]1[C][C]c([c])[c] 328.167459248 CNP0294087 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RSZMYPMRMWJYPR 192.662824210359 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0294087 0.7763736059201272
0.6448399089057271 InChI=1S/C20H24O4/c1-7-20(6)11-16-15(10-17(20)12(2)3)18(23-13(4)21)8-9-19(16)24-14(5)22/h7-9,17H,1-2,10-11H2,3-6H3 1244.0;1324.0;1772.0;708.0;796.0;1784.0 2 91.0541:[C](=[C])[C]([C])[C][C]=[C];99.0452:[c]([c])[c]OC([C])=O;117.0698:[C](=[C])C1([C])[C][c][c][C][C]1;255.1256:[C](=[C])C1([C])[C]c2c([C][C]1[C]=[C])[c][c][c]c2OC([C])=O;259.0941:[C](=[C])[C]([C])[C]c1[c]c([c][c]c1OC([C])=O)OC([C])=O;275.1521:[C](=[C])C1([C])[C]c(c([C][C]1C(=[C])[C])[c][O])c([c])OC([C])=O 328.167459248 CNP0215155 C20H24O4 91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;117.0698:[C9H11-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA SRGHBWCDQWJMPC 192.4172019327796 91.0541_138.6;99.0452_135.3;117.0698_151.5;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0215155 0.6237009752390642
0.6446598742655454 InChI=1S/C20H24O4/c1-12-13-5-6-17-19(2,8-4-9-20(17,22)18(21)23-3)15(13)11-16-14(12)7-10-24-16/h7,10-11,17,22H,4-6,8-9H2,1-3H3 1592.0;1256.0;2020.0;1056.0;1224.0;2120.0;1572.0;696.0;1392.0;2184.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])[C]([C]=O)[O];91.0541:[C]1[C][c][c][C]([C])[C]1;99.0452:[C]([C])[C]C(=O)O[C];107.0496:[c]1[c]c([c][C])c([c])o1;117.0698:[C]1[C]c([c][C])[c][C]([C])[C]1;163.1136:[C]1[C][c][c]C2([C])[C][C][C][C]([C]12)[O];255.1256:[C]1[C]c2[c]c3[c][c]oc3[c]c2C4([C])[C][C][C][C]([C]14)[O];259.0941:[c]1[c]c2c([C])[c]c([c]c2o1)[C]([C])[C][C](C(=O)O[C])[O];275.1521:[C]1[C][C]C([C]([C])C1([C])[c]c([C])c([C])[c][c])(C(=O)O[C])[O] 328.167459248 CNP0215643 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OUXSWZRXEDQYNX 192.3634804412337 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0215643 0.6523100975230887
0.6436944135996827 InChI=1S/C20H24O4/c1-19-9-3-10-20(2,18(22)23)15(19)7-5-13-14(19)6-4-12-8-11-24-17(12)16(13)21/h8,11,15H,3-7,9-10H2,1-2H3,(H,22,23) 1592.0;696.0;1492.0;796.0;1439.0;1156.0;796.0;1392.0;1592.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[C][C]c1[c][c]oc1[C];163.1136:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;255.1256:[C]1[C]c2[c][c]oc2C(C=3[C][C][C]C([C])([C][C][C])C13)=O;259.0941:[C]([C]C(=[C][C])C(c1c([C])[c][c]o1)=O)[C][C]([C])C(=O)[O];275.1521:[C]([C]c1[c][c]o[c]1)C(=[C])C2([C])[C][C][C]C([C])([C]2)C(=O)[O] 328.167459248 CNP0210299 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LNCVWXIEKBWIDP 192.07539151042184 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0210299 0.5723614262881309
0.6434765412011475 InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,12-24-18(19)22)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3 1492.0;1392.0;1244.0;1504.0;1044.0;1044.0;1324.0 2 87.0438:[C]([C])C(=O)O[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C][C]C(=[C])[C][C][C]=O;163.1136:[C]([C][C]=[C])[C]C([C])([C][C][C])[C]=O;255.1256:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)[C]3[C][C][C][C][C]13;259.0941:[C]1[C][C]C2([C]OC([C]1[C]2)=O)[C][C]C(c3[c][c]o[c]3)=O;275.1521:[C]1[C]C(=[C])[C]([C]C([c])=O)C23[C][C][C]C([C])([C]12)C(=O)O[C]3 328.16745924799994 CNP0268985 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA NELUXAHWLQZBLF 192.01037940939403 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0268985 0.619103522088967
0.642662519352219 InChI=1S/C20H24O4/c1-5-6-12-16(22)11-7-8-13-19(2,3)14(21)9-10-20(13,4)15(11)18(24)17(12)23/h5,7-8,13-14,21,23H,1,6,9-10H2,2-4H3 1256.0;1392.0;1508.0;2184.0;1492.0;1408.0;1044.0;1144.0 2 85.1008:[C][C][C][C]([C])[C];91.0541:[C]1=[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C])[C][C]C([C][C])=O;163.1136:[C]1[C][C](C([C])([C])[C]C1([C])[C]=[C])[O];255.1256:[C](=[C])[C][C]C(C=1[C]=[C][C]2[C]([C])[C]([C][C]C2([C])[C]1)[O])=O;259.0941:[C]1=[C]C2=C(C(C(=C([C])C2=O)[O])=O)C([C])([C][C][C][O])[C]1;275.1521:[C]1=[C][C]=C(C(C(=[C][C])[O])=O)C2([C])[C][C][C](C([C])([C])[C]12)[O] 328.167459248 CNP0322232 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GOTYHBZLZAJUOE 191.7674791107001 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0322232 0.5707233494404311
0.6422725052893903 InChI=1S/C20H24O4/c1-6-12-19(3,4)17(22)11-8-7-10-13-15(11)20(12,5)14(9(2)21)16(13)24-18(10)23/h6-7,11-16H,1,8H2,2-5H3 1504.0;1404.0;1392.0;1392.0;1244.0;1044.0;1144.0 2 87.0438:C([C])([C][C][O])=O;99.0452:C([C])([C][C]([C])[O])=O;107.0496:[C]1[C]=[C][C][C][C]1[C]=O;163.1136:[C](=[C])[C]1C([C])([C])C([C][C][C]1[C])=O;255.1256:[C](=[C])[C]([C]([C])[C])C1([C])[C][C]2[C]3C(=[C][C][C][C]31)C(=O)O2;259.0941:[C]1[C]=C2[C]3[C]([C]1[C]=O)C([C])([C])[C](C([C])=O)[C]3OC2=O;275.1521:[C]1[C]=C2[C]3[C]([C]1)C([C])([C][C]([C])[C])[C](C([C])=O)[C]3OC2=O 328.16745924799994 CNP0103886 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XBHFSRRXPYMPED 191.65110074508172 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0103886 0.5939657228850664
0.6409187112019411 InChI=1S/C20H24O4/c1-11(2)15-16(21)12-5-6-14-19(3)7-4-8-20(14,24-10-19)9-13(12)17(22)18(15)23/h5-6,11,14,23H,4,7-10H2,1-3H3 1768.0;1144.0;1244.0;796.0;1408.0;1044.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]1[C][C][C]2[C][C]1[C]O2;163.1136:[C](=[C])[C]1C2([C])[C][C][C]C1([C])O[C]2;255.1256:[C]1=[C]C(=[C][C]C23[C][C][C]C([C])([C]O2)[C]13)C([C][C][C])=O;259.0941:[C]1[C][C]C2([C]C3=[C]C([C]=C(C3=O)[O])=O)[C]C1([C])[C]O2;275.1521:[C]1[C][C]C2([C]C(=[C])C(C(=[C][C]([C])[C])[O])=O)[C]C1([C])[C]O2 328.167459248 CNP0235489 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA DIBRAIUMKYKKOZ 191.2471349441093 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0235489 0.5787234661329235
0.6403083207075146 InChI=1S/C20H24O4/c1-13-10-16(21)11-20(2,3)17(13)6-4-14-5-7-18(24-19(14)22)15-8-9-23-12-15/h5,8-10,12,17-18H,4,6-7,11H2,1-3H3 1144.0;1508.0;896.0;972.0;1308.0;1868.0;1144.0;1060.0 2 85.1008:[C]([C])C([C])([C])[C];87.0438:[C]([C])[C]O[C]=O;99.0452:[C]1[C]=[C]C(=O)O[C]1;107.0496:[C]([C])[C]c1[c][c]o[c]1;163.1136:[C]([C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;255.1256:[C]([C][C]=[C][C][C]c1[c][c]o[c]1)[C]C([C])([C])[C]C([C])=O;259.0941:[C]([C]C1=[C][C][C](c2[c][c]o[c]2)OC1=O)[C][C]=[C][C]=O;275.1521:[C]([C]C1=[C][C][C](c2[c][c]o[c]2)OC1=O)[C]([C][C])[C]([C])[C] 328.167459248 CNP0280878 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JVCOVRPXVQTCSZ 191.06499728575125 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0280878 0.5885365493710171
0.6394443161535905 InChI=1S/C20H24O4/c1-15(9-19-10-17(3)12-23-19)5-4-6-16(2)11-20(21)24-14-18-7-8-22-13-18/h5,7-8,10-13H,4,6,9,14H2,1-3H3 896.0;908.0;1903.0;460.0;960.0;2034.0;348.0;2167.0;1803.0;1324.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])=C([C])[C][c][c];99.0452:[c]1[c]c([c]o1)[C][O];107.0496:[C][C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C])[C][c][c]c([C])[c];163.1136:[C]([C][C])=C([C])[C]c1[c]c([C])[c]o1;255.1256:[C]([C][C]C([C])=[C][C]O[C][c])=C([C])[C]c1[c]c([C])[c]o1;259.0941:[C]([C][C]C([C])=[C]C(=O)O[C]c1[c][c]o[c]1)=[C][C][c]o;275.1521:[C]([C][C]C([C])=[C]C(=O)O[C][c])=C([C])[C]c1[c]c([C])[c]o1 328.167459248 CNP0283048 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WMZXPVNHOWYKDN 190.8071823825059 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0283048 0.568161198660678
0.6383106461063355 InChI=1S/C20H24O4/c1-12-4-5-16-19(2)7-3-8-20(16)14(12)10-15(13-6-9-22-11-13)23-18(20)24-17(19)21/h6,9,11,14-16,18H,1,3-5,7-8,10H2,2H3 1504.0;1492.0;1404.0;1404.0;1504.0;1504.0;1044.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C]C(=[C])[C][C][C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:[C][C]C(=[C])[C][C][C]c1[c][c]o[c]1;255.1256:[C]1[C]C(=[C])[C]2[C][C](c3[c][c]o[c]3)O[C]C2([C])[C]1[C][C];259.0941:[C]1[C][C]C23[C][C][C](c4[c][c]o[c]4)O[C]2OC([C]1[C]3)=O;275.1521:[C]1[C]C(=[C])[C]2[C][C]([c])O[C]3C42[C][C][C]C([C])([C]14)C(=O)O3 328.167459248 CNP0079685 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SWGMICKEWPSAMT 190.46890056186305 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0079685 0.5920045626558719
0.6350983902889292 InChI=1S/C20H24O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h6-7,9-11,13,21H,4-5,8,12H2,1-3H3 1324.0;1168.0;1672.0;1168.0;1068.0;808.0;1168.0;1324.0;2144.0 2 87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[C]([C])[C]c1[c]c([C][C])c([c][c]1)[O];255.1256:[c]1[c]c([C][C]([C])c2[c]c([C])[c]c(c2[O])O[C])[c][c][c]1;259.0941:[c]1[c]c([C][C]([C])c([c])c([c]O[C])[O])[c]c2c1O[C]O2;275.1521:[C]([C])[C]c1[c]c([C]([C])[C][c][c][c][c][O])c(c([c]1)O[C])[O] 328.167459248 CNP0083485 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA CCDWCXQYAILFKD 189.51037850430848 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0083485 0.6421521008636901
0.6345637372229661 InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3 696.0;1160.0;908.0;808.0;1168.0;1291.0;2044.0;1180.0;2144.0 2 87.0438:[C]([C])[C]O[C]=O;91.0541:[C]([C][C][C])=[C][C]=[C];99.0452:[C](=[C])[C]=[C]C(=O)[O];107.0496:[C]([C][C])=[C][C]=[C][C]=O;117.0698:[C]([C])=[C]c1[c][c][c][c][c]1;163.1136:[C]([C][C])=[C][C]=[C][C]O[C][C]([C])[C];255.1256:[C]([C][C][C]=[C][c][c][c][c])=[C][C]=[C]C(=O)O[C][C]([C])[C];259.0941:[C]([C][C][C]=[C]c1[c][c]c(c([c]1)[O])[O])=[C][C]=[C]C(=O)[O];275.1521:[C]([C][C][C]=[C][c][c][c][c][O])=[C][C]=[C]C(=O)O[C][C]([C])[C] 328.16745924799994 CNP0200746 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA UGIIJGKKURXGFX 189.35084053909168 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0200746 0.5809680292791831
0.6341672754872986 InChI=1S/C20H24O4/c1-9-15-13(24-18(9)23)6-11-16(17(15)22)12(21)7-14-19(11,2)5-4-10-8-20(10,14)3/h10,12-14,21H,4-8H2,1-3H3 1604.0;1492.0;1332.0;796.0;1072.0 2 99.0452:[C]([C])=C([C][O])[C]=O;107.0496:[C]1([C][C][C]([C])[C]=[C]1)[O];255.1256:[C]1[C][C]2[C]C2([C])[C]3[C][C]C4=C([C][C]([C]C4=O)[O])C13[C];259.0941:C1([C])=C2[C]([C]C3=C([C]([C][C]C3([C])[C])[O])C2=O)OC1=O;275.1521:[C]1[C][C]2[C]C2([C])[C]3[C][C](C4=C([C][C]([C]C4=O)[O])C13[C])[O] 328.16745924799994 CNP0274293 C20H24O4 99.0452:[C5H4O2+2H]+H+;107.0496:[C7H8O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA USFPRMRLELMJPI 189.23253821816365 99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 5 17 1165 1165_CNP0274293 0.58301721180674
0.633488866829179 InChI=1S/C20H24O4/c1-4-6-11-15(21)12-9-13-18-19(2,10-24-13)7-5-8-20(18,3)14(12)17(23)16(11)22/h4,9,13,18,21,23H,1,5-8,10H2,2-3H3 1768.0;1508.0;1392.0;1504.0;1408.0;1044.0;1144.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C](=[C])[C][C]=C([C]=[C])[O];163.1136:[C]1[C][C]C([C])([C]=[C][O])[C]C1([C])[C];255.1256:[C](=[C])[C][C]=C(C1=[C][C]2[C]3[C]([C][C][C]C3([C])[C]1)[C]O2)[O];259.0941:C1([C])=C(C2=[C][C]3[C]([C]([C])[C]O3)[C]([C])C2=C(C1=O)[O])[O];275.1521:[C]1[C][C]C2([C])C(C(=[C][C]3[C]2C1([C])[C]O3)C(=[C][C])[O])=[C][O] 328.167459248 CNP0160824 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DJHOHGOWJKNPBH 189.0301042590375 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0160824 0.5713340261450885
0.6275943618490422 InChI=1S/C20H24O4/c1-13-3-6-19-12-24-18(22)20(13,7-4-15-5-8-23-11-15)17(19)10-16(21)9-14(19)2/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3 1392.0;1392.0;1392.0;1044.0;1144.0;1060.0 2 99.0452:[C]([C])[C][C]O[C]=O;107.0496:C1([C])=[C]C([C][C][C]1)=O;163.1136:[C]([C]c1[c][c]o[c]1)[C]([C]([C])[C])[C];255.1256:[C]1[C][C][C]([C][C]c2[c][c]o[c]2)[C]3[C]C([C]=C([C])[C]13)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]2[C]3[C]C([C]=[C][C]3[C]OC2=O)=O;275.1521:[C]1[C][C]([C])C2([C][C]c3[c][c]o[c]3)[C]C1([C]OC2=O)[C][C] 328.167459248 CNP0106332 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JCWJBKPXVPKYIZ 187.2712116418273 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0106332 0.6078691247146909
0.6269744852982488 InChI=1S/C20H24O4/c1-12-14(6-5-13-7-10-23-11-13)19(2)8-4-9-20(3)17(19)16(15(12)21)24-18(20)22/h7,10-11,16-17H,4-6,8-9H2,1-3H3 1504.0;2020.0;1392.0;960.0;2282.0;1756.0;1504.0;1392.0;1060.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]([C][c][c])[C]=[C][C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];117.0698:[C]([C]c([c][c])[c])[C]=[C][C];163.1136:[C]([C]c1[c][c]o[c]1)[C]C([C])([C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2=C([C])C([C][C](C2([C])[C])[C][C])=O;259.0941:[C]([C]c1[c][c]o[c]1)C2=C([C])C([C]([C][C]2[C])O[C]=O)=O;275.1521:[C]([C]c1[c][c]o[c]1)[C]C2([C])[C][C][C]C3([C])[C]2[C]OC3=O 328.167459248 CNP0398018 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA FREUGTILYKJVRL 187.08624338877704 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0398018 0.5906165374655722
0.6265343272434577 InChI=1S/C20H24O4/c1-13-3-7-20-14(2)9-16(21)10-17(20)19(13,12-24-18(20)22)6-4-15-5-8-23-11-15/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3 1392.0;1492.0;1392.0;1044.0;1144.0;1060.0 2 99.0452:[C]([C])[C]C(=O)O[C];107.0496:C([C])(=[C]C([C])=O)[C][C];163.1136:[C]([C]c1[c][c]o[c]1)[C]([C]([C])[C])[C];255.1256:[C]([C]c1[c][c]o[c]1)[C]2[C][C][C][C]3C([C])=[C]C([C][C]23)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]2[C]OC([C]3[C]=[C]C([C][C]23)=O)=O;275.1521:[C]([C]c1[c][c]o[c]1)C23[C]OC(C([C][C][C]2[C])([C][C])[C]3)=O 328.167459248 CNP0149847 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SWELCLKQLDUYHL 186.9549022913335 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0149847 0.6073418347111553
0.6253271598907606 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,22H,8-9H2,1-5H3 1191.0;1144.0;1144.0;1672.0;1044.0;1324.0;1244.0;1308.0;1920.0 2 85.1008:[C]([C])[C][C]([C])[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C]([C][c]c([C])[c])[C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;255.1256:[c]1[c]c([C])c([C][C]C([C][C])=O)[c]c1C(=[C][C]([C])[C])[O];259.0941:[c]1[c]c([C])c([C][C]C([C][C])=O)c(c1[C][O])C([C]=O)=O;275.1521:[C]([C]c([c][C])c([c]C(=[C][C]([C])[C])[O])[C]=O)C([C]([C])[C])=O 328.167459248 CNP0085992 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BBKFYSFJEKCZAH 186.5946892197437 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0085992 0.5834082910062544
0.6240162826205161 InChI=1S/C20H24O4/c1-19(2,22)10-8-15-12-14(6-7-17(21)23-5)13-16-9-11-20(3,4)24-18(15)16/h6-13,22H,1-5H3 448.0;1684.0;1324.0;1324.0;1672.0;696.0;808.0 2 87.0438:[C](=[C])C(=O)O[C];91.0541:[C](=[C][c][c])[C]([C])[C];99.0452:[C](=[C][c])C(=O)O[C];107.0496:[C]1=[C][c][c]OC1([C])[C];163.1136:[C]=[C]c([c][c][C]=[C]C([C])([C])[O])[c];255.1256:[C]=[C]c1[c]c([C]=[C][C]([C])[O])c2c([C]=[C]C([C])([C])O2)[c]1;259.0941:[C](=[C]c1[c]c([C]=[C]C([C])([C])[O])c([c][c]1)[O])C(=O)O[C] 328.167459248 CNP0340796 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+ UHFFFAOYSA IXPZMJNSDMFPNB 186.20352959557323 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0 7 17 1165 1165_CNP0340796 0.5810000963759812
0.6215615062276449 InChI=1S/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3 1324.0;1324.0;1224.0;708.0;720.0;1572.0;1324.0;1672.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C](=[C])[C]c1[c][c][c][c][c]1;163.1136:[C](=[C])[C]c([c][c][c]O[C]([C])[C])[c];255.1256:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C]([C])[C]c([c][c])[c];259.0941:[c]1[c]c([C][C]Oc([c][c])c([c])O[C])[c]c(c1[O])O[C];275.1521:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C]([C])[C][c][c][c]O[C] 328.167459248 CNP0118479 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BHPGSJYBVOBTHV 185.47103584268427 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0118479 0.5954337709876139
0.6200125052837302 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,23H,8-9H2,1-5H3 1191.0;1144.0;1144.0;1672.0;1044.0;1324.0;1408.0;1308.0;1920.0 2 85.1008:[C]([C])[C][C]([C])[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]([C][c]c([C])[c])[C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;255.1256:[c]1[c]c([C])c([C][C]C([C][C])=O)[c]c1C([C][C]([C])[C])=O;259.0941:[c]1[c]c([C])c([C][C]C([C][C])=O)c(c1[C]=O)C([C][O])=O;275.1521:[C]([C]c([c][C])c([c])C(C(=[C][C]([C])[C])[O])=O)C([C]([C])[C])=O 328.167459248 CNP0369118 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BLNJUMJBWJMCEB 185.0088212320453 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0369118 0.5980328123717085
0.6192641654376856 InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3 1756.0;1920.0;1492.0;796.0;1892.0;1392.0;696.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])C(=O)O[C][C];107.0496:[C](=[C][C]=O)[C]([C])[C][C];163.1136:[C]1=[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C]1=[C]C(C([C])([C])[C]2[C][C][C]3[C]([C][C]([C][C]3)[O])C12[C])=O;259.0941:[C](=[C][C]=O)[C]([C])[C]([C])C1([C])[C](C2=C([C])C(=O)O[C]2)O1;275.1521:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4 328.167459248 CNP0186259 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA FEPYBCIIYOUFFF 184.7855201347 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0186259 0.5758159283345944
0.6166525503523356 InChI=1S/C20H24O4/c1-11(2)15-16(21)12-5-6-14-19(3)7-4-8-20(14,24-10-19)9-13(12)17(22)18(15)23/h5,9,11,14,23H,4,6-8,10H2,1-3H3 1504.0;1144.0;1244.0;1324.0;1408.0;1144.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]1[C][C][C]2[C][C]1[C]O2;163.1136:[C]([C])[C]1C2([C])[C][C][C]C1([C])O[C]2;255.1256:[C]1[C]=C([C]=[C]C23[C][C][C]C([C])([C]O2)[C]13)C([C][C][C])=O;259.0941:[C]1[C]=C2C(=[C][C]3[C]1C([C])([C])[C]O3)C(C(=[C]C2=O)[O])=O;275.1521:[C]([C])C1([C]=[C]C(C(=[C][C]([C])[C])[O])=O)[C]([C])C([C])([C])[C]O1 328.167459248 CNP0368861 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA NFFVGGLUWSQBPP 184.0062264521777 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0368861 0.5645422426133521
0.610499743270957 InChI=1S/C20H24O4/c1-12(21)13-6-7-15-14(10-13)16(22)11-17-19(15,2)8-5-9-20(17,3)18(23)24-4/h6-7,10,17H,5,8-9,11H2,1-4H3 1592.0;696.0;796.0;1920.0;1920.0;696.0;1656.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])C(=O)O[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[c]([c]c([c])C([C])=O)[c];163.1136:[c]([c][c]C([C])=O)[c][C]([C])[C][C][C];255.1256:[c]1[c]c([c]c2c1C3([C])[C][C][C][C]([C])[C]3[C]C2=O)[C]=O;259.0941:C([C])(c([c])[c]c([c][c])C([C][C][C]([C])C(=O)O[C])=O)=O;275.1521:[c]([c])c1c([c])C([C][C]2C1([C])[C][C][C]C2([C])C(=O)O[C])=O 328.16745924799994 CNP0309501 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JTTLHTGKKRSXLT 182.17025770042957 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0309501 0.679516426331638
0.6072214542521912 InChI=1S/C20H24O4/c1-5-6-14-10-16(20(22)19(12-14)24-4)13(2)9-15-7-8-17(21)18(11-15)23-3/h5,7-8,10-13,21-22H,1,6,9H2,2-4H3 1324.0;1572.0;1224.0;808.0;1772.0;1572.0;1324.0;1672.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C](=[C])[C]c([c][c][C][C])[c];163.1136:[C](=[C])[C]c([c][c][C][C])[c][c]O[C];255.1256:[C](=[C])[C]c1[c]c([C]([C])[C]c([c][c])[c])c(c([c]1)O[C])[O];259.0941:[c]1[c]c([C][C]c([c])c(c([c])O[C])[O])[c]c(c1[O])O[C];275.1521:[C](=[C])[C]c1[c]c([C]([C])[C][c][c][c]O[C])c(c([c]1)O[C])[O] 328.167459248 CNP0110689 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YHTNVFLIVNQHLW 181.19203164554975 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0110689 0.6393179873115722
0.6055225203756396 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-11,15,21,23H,1-5H3 1144.0;1144.0;1672.0;1144.0;1324.0;1408.0;1308.0;1920.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C][c]c([C])[c])[C][O];117.0698:[c]1[c]c([C])c([C]=[C])[c][c]1;163.1136:[c][c]c([C])[c][C]=[C][C]([C]([C])[C])[O];255.1256:[c]1[c]c([C])c([C]=[C][C]([C][C])[O])[c]c1C([C][C]([C])[C])=O;259.0941:[c]1[c]c([C])c([C]=[C][C]([C][C])[O])c(c1[C]=O)C([C][O])=O;275.1521:[C](=[C]c([c][C])c([c])C(C(=[C][C]([C])[C])[O])=O)[C]([C]([C])[C])[O] 328.167459248 CNP0245364 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OYCNFTGJHWZORJ 180.6850777515986 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0245364 0.5728195177287918
0.599678892393888 InChI=1S/C20H24O4/c1-18-8-4-9-19(2)17(22)24-16(20(18,19)3)15(21)11-14(18)6-5-13-7-10-23-12-13/h7,10-12,16H,4-6,8-9H2,1-3H3 1504.0;2446.0;1392.0;960.0;1492.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]([C]c([c][c])[c])[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)C(=[C])[C]([C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2=[C]C([C]C([C])(C2([C])[C])[C][C])=O;259.0941:[C]([C]c1[c][c]o[c]1)C2=[C]C([C]([C]([C])[C]2[C])O[C]=O)=O;275.1521:[C]([C][c])C1=[C]C([C]2C3([C])C1([C])[C][C][C]C3([C])C(=O)O2)=O 328.167459248 CNP0113467 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AVQKTXUWOUWTQC 178.9413665918895 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0113467 0.5813964812347873
0.5975266480169522 InChI=1S/C20H24O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h3,5,11,13,15,17,21H,2,4,6-10H2,1H3 1592.0;1392.0;1392.0;1656.0;1056.0;1044.0;1492.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C])O[C][C][O];99.0452:[C]1[C][C]O[C]1[C][O];107.0496:[C][C][C]c([c])[c]o[c];163.1136:[C]([C])C12[C][C]3[C][C]([C]1)OC3([C]2)[C];255.1256:[C]1[C][C](c2[c][c]o[c]2)[C]([C])[C]3[C]4[C][C]5[C]C13[C][C]5O4;259.0941:[c]1[c]c2[C]C([C])([C]C(c2o1)=O)[C][C]3[C][C][C]([C][O])O3;275.1521:[c]1[c]c([C][C]([C])[C]2[C]3[C][C]4[C]C2([C])[C]C4([C][O])O3)[c]o1 328.167459248 CNP0119242 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA AZULJTTXKCUXOQ 178.2991469724675 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0119242 0.5788114406505629
0.591893711016666 InChI=1S/C20H24O4/c1-24-19-12-14-5-3-7-15(21)6-2-4-13-8-9-18(22)16(10-13)17(11-14)20(19)23/h8-12,15,21-23H,2-7H2,1H3 1256.0;1324.0;1256.0;2020.0;696.0;1056.0;1256.0;1256.0;2384.0;1324.0 2 85.1008:[C][C][C][C][C][C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C]([C][C])c1[c][c][c][c][c]1;163.1136:[C]([C][C][C][C])c1[c][c]c([c][c]1)[O];255.1256:[C]([C][C])c1[c][c][c]c([c]1)-c2[c]c([C])[c]c(c2[O])O[C];259.0941:[C]([C][C][C][O])c1[c]c(-c([c])c([c])[O])c(c([c]1)O[C])[O];275.1521:[C]1[C][C][C]([C][C][C]c2[c]c(-[c][c][c]1)c(c([c]2)O[C])[O])[O] 328.167459248 CNP0281112 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VXLULRMELQNOHT 176.61830501264217 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0281112 0.6049409985748893
0.5917470424596315 InChI=1S/C20H24O4/c1-12-16(21)17-20(3)14(18(22)24-17)5-4-6-15(20)19(12,2)9-7-13-8-10-23-11-13/h5,8,10-12,15,17H,4,6-7,9H2,1-3H3 1144.0;1504.0;1768.0;1044.0;1392.0;1504.0;1492.0;1324.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:[C]([C])C([C][O])=O;99.0452:[C]([C][C])=[C]C(=O)[O];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)C([C])([C][C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2([C])[C]([C])C([C]C([C])([C]=[C])[C]2)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]([C])[C]([C])C([C]OC([C]=[C])=O)=O;275.1521:[C]=1[C][C][C]2C([C])([C][C][c])[C]([C])C([C]3C2([C])C1C(=O)O3)=O 328.167459248 CNP0306482 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA CFELHBJGZFKRSN 176.57453980368666 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0306482 0.5891054161509721
0.5899793539182344 InChI=1S/C20H24O4/c1-10(2)11-6-12-14(7-15(11)22)20(5)8-13(17(12)23)18(24)19(3,4)16(20)9-21/h6-7,9-10,13,16,22H,8H2,1-5H3 1684.0;1144.0;1920.0;1056.0;1756.0;1772.0;1324.0;1756.0 2 91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C]([C]=O)[C]([C])[C]=O;107.0496:[C]1[C][C]([C])[c][c]C1=O;117.0698:[C]([C])([C])c1[c][c][c][c][c]1;163.1136:[C]([C])([C])[c]c([c]c([c][c])[C][C])[O];255.1256:[C]([C])([C])[c][c]c1[c]C2([C])[C][C](C1=O)C(C([C])([C])[C]2)=O;259.0941:[C]12[C]C([C])(c([c][c][O])[c]C1=O)[C]([C]=O)C([C])([C])C2=O;275.1521:[C]([C])([C])[c]c([c]c([c][c])[C]([C])[C]([C]=O)C([C])([C])[C]=O)[O] 328.167459248 CNP0220157 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DLYLYXIDKXMSDL 176.04706984048067 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0220157 0.7153251353451735
0.5877052258576067 InChI=1S/C20H24O4/c1-12-8-14(21)9-17-19(12,2)6-4-15-18(22)24-16(10-20(15,17)3)13-5-7-23-11-13/h5,7-8,11,15-17H,4,6,9-10H2,1-3H3 1592.0;1768.0;2032.0;1044.0;1656.0;1880.0;1492.0;1060.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C][C][C]C(=O)[O];99.0452:[c]([c]o[c])[C]([C])[O];107.0496:[C]1=[C]C([C][C][C]1[C])=O;163.1136:C1([C])=[C]C([C][C](C1([C])[C])[C][C])=O;255.1256:[C]1[C][C]([C]=O)C([C])([C][C]c2[c][c]o[c]2)[C]C1([C])[C][C];259.0941:[C]([C][C]C(=O)O[C]c1[c][c]o[c]1)[C]([C])C([C])=[C][C]=O;275.1521:[C]1[C][C]2C(=O)O[C]([C]C2([C])[C]C1([C])[C][C])c3[c][c]o[c]3 328.167459248 CNP0152090 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RFVDAQVCSYMNTE 175.36848070196817 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0152090 0.5880365654266126
0.5843825117161398 InChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3 1404.0;1768.0;1668.0;1504.0;1144.0;1604.0 2 99.0452:[C]([C])([C])[C]C(=O)[O];107.0496:[C]([C])([C])[C]([C][C])[C]=O;163.1136:[C]1[C][C]([C])[C](C1=[C][C])[C]([C][C])[O];255.1256:[C]1[C][C]([C])C23C1=C([C])[C]([C]([C][C])[C]=C([C])[C]2)OC3=O;259.0941:[C]1[C][C]C23C1=C([C])[C]([C]4[C]=C([C])[C]2OC4=O)OC3=O;275.1521:[C]1[C][C]([C])C23C1=C([C])[C]([C]([C][C])[C]=C([C])[C]2[O])OC3=O 328.167459248 CNP0113992 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA KESCUBFFLAUUPO 174.37699839900637 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0113992 0.5690397742679277
0.583561345146122 InChI=1S/C20H24O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h5,7-8,11-12,16-17H,4,6,9-10H2,1-3H3 1144.0;1392.0;1504.0;1439.0;1504.0;1392.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C][C])=C([C]=O)[C][C];163.1136:[c]1[c]c([c]o1)[C][C][C]([C])[C]([C])[C];255.1256:[c]1[c]c([c]o1)C([C]C2([C])[C]([C])[C][C]C([C])([C]=[C])[C]2)=O;259.0941:[c]1[c]c([c]o1)C([C][C]([C])[C]C2([C])C(=[C])C(=O)O[C]2)=O;275.1521:[C]=1[C][C][C]2C([C])([C]C([c])=O)[C]([C])[C][C]3C2([C])C1C(=O)O3 328.167459248 CNP0412440 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MWLPYLBURDMXHE 174.1319661490768 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0412440 0.5877657919923188
0.5833345800398232 InChI=1S/C20H24O4/c1-11-16-17-20(3)13(18(21)24-17)5-4-6-15(20)19(11,2)9-14(23-16)12-7-8-22-10-12/h5,7-8,10-11,14-17H,4,6,9H2,1-3H3 1416.0;1404.0;1504.0;1404.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])[C]([C][O])[O];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C][C])=C([C]=O)[C][C];163.1136:[C]([C])[C][C]([C])[C][C]c1[c][c]o[c]1;255.1256:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C])[C]([C]C([C])([C]=[C])[C]3)O2;259.0941:[C]([C])[C]C1([C])C(=[C])C(=O)O[C]1[C]O[C]c2[c][c]o[c]2;275.1521:[C]=1[C][C][C]2C3([C])[C][C]([c])O[C]([C]3[C])[C]4C2([C])C1C(=O)O4 328.167459248 CNP0286596 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RDTNPZGDEQSWNY 174.0643005057948 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0286596 0.569621182119724
0.5805039093631138 InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3 1504.0;1392.0;1439.0;1680.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:[C]1[C][C]C([C])([C]([C][C])[C]1[C])[C]=O;255.1256:[c]1[c]c([c]o1)C([C][C]2C([C])=[C][C][C](C2([C])[C])[C][C])=O;259.0941:[c]1[c]c([c]o1)C([C][C]2C([C])=[C][C]([C][C]2[C])O[C]=O)=O;275.1521:[C]1[C][C]C2([C])[C]3[C]([C]=C([C])[C]([C]C([c])=O)C13[C])OC2=O 328.167459248 CNP0246714 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PHCHZWZHTDPULA 173.2196416630599 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0246714 0.5779184131426502
0.5780520716592198 InChI=1S/C20H24O4/c1-18-10-15(13-6-9-22-11-13)24-19(18,2)7-8-20-12-23-17(21)14(20)4-3-5-16(18)20/h4,6,9,11,15-16H,3,5,7-8,10,12H2,1-2H3 1392.0;1404.0;1404.0;1044.0;1492.0;1324.0 2 99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]=1[C][C][C][C]C1[C]=O;163.1136:[C]([C])[C][C]([C])[C][C]c1[c][c]o[c]1;255.1256:[C]=1[C][C][C]2[C]3[C][C](c4[c][c]o[c]4)OC3([C])[C][C][C]2[C]1;259.0941:[C]([C][C]([C])O[C]([C])c1[c][c]o[c]1)[C]2[C]OC(C2=[C])=O;275.1521:[C]=1[C][C][C]2C3([C])[C][C]([c])OC3([C])[C][C]C42[C]OC(C14)=O 328.16745924799994 CNP0267540 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SUHBSVHVWQDUEA 172.4880248011675 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0267540 0.5743573151852327
0.5746465329166399 InChI=1S/C20H24O4/c1-19(2)14-8-9-20(19,3)17(11-14)24-18(21)7-5-13-4-6-15-16(10-13)23-12-22-15/h4-7,10,14,17H,8-9,11-12H2,1-3H3 1756.0;1508.0;1532.0;1144.0;1168.0;1291.0;1416.0;1656.0;2032.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:[C]([C])OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C](=[C])C(=O)O[C][C];107.0496:[c]1[c][c][c]c([c]1)O[C];163.1136:[C]1[C][C]2[C][C](C1([C])C2([C])[C])O[C];255.1256:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]C([C])([C])[C]2[C])[c][c][c]1;259.0941:[C](=[C]c([c])[c]c1c([c])O[C]O1)C(=O)O[C]([C])[C]([C])[C];275.1521:[C](=[C]c([c])[c][c][O])C(=O)O[C]1[C][C]([C])C([C])([C])C1([C])[C] 328.16745924799994 CNP0287890 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PYUDOIXLMHGZJD 171.47182802601307 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0287890 0.62804227039945
0.5227455566355124 InChI=1S/C16H20N6O2/c1-22-15-13(10-18-22)14(17-7-4-8-23)20-16(21-15)19-11-5-3-6-12(9-11)24-2/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H2,17,19,20,21) 305.0;1377.0;1572.0;2346.0;2038.0 2 107.0496:[c]1[c][c]c([c][c]1)O[C];197.078:[c]1[c][c][c][c]c1N=cnc2[c][c]nn2[C];255.1256:[c]([c][c])c([c])N=c1nc(c2[c]nn([C])c2n1)[N][C][C];259.0941:[C]([C][C][O])[N]c1c([c][n])[c]nc(=N[c][c][c]O[C])n1;275.1521:[c]([c])c([c]c([c])N=cnc([c][c][n])[N][C][C][C][O])O[C] 328.1647738799999 CNP0396436 C16H20N6O2 107.0496:[C7H7O]+;197.078:[C11H7N4+H]+H+;255.1256:[C13H14N6]+H+;259.0941:[C12H14N5O2-H]+;275.1521:[C14H17N4O2+H]+H+ UHFFFAOYSA AOUUGWHIPCEWDM 155.98482032740282 107.0496_386.7;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 5 17 1165 1165_CNP0396436 0.5161032537192599
0.4423514762301301 InChI=1S/C20H24O4/c1-17(21)23-16-10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-18(2)22/h3-8,12-15H,9-11,16H2,1-2H3 348.0;708.0;696.0;708.0;972.0;1091.0;348.0;1784.0 2 87.0438:[C]([C])OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C](=[C])[C][C]O[C]=O;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C]([C])[C]c1[c][c][c][c][c]1;163.1136:[C](=[C][C]=[C][C])[C]=[C][C][C]O[C][C];255.1256:[C](=[C][C]=[C][C][C]c1[c][c]c([c][c]1)OC([C])=O)[C]=[C][C];275.1521:[C](=[C][C]=[C][C][C][c][c][c]c([c])OC([C])=O)[C]=[C][C][C][O] 328.16745924799994 CNP0212426 C20H24O4 87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H9]+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA XKPOORKVEKDFGM 131.9956041050178 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0212426 0.5809836915818106
0.4259094984516418 InChI=1S/C21H20N4/c1-2-6-18-16(5-1)11-15(12-22-18)13-25-10-9-17(14-25)21-23-19-7-3-4-8-20(19)24-21/h1-8,11-12,17H,9-10,13-14H2,(H,23,24) 1325.0;1326.0;1630.0;1672.0;2077.0;2449.0 2 91.0541:[c]1[c][c]c([c])[c][c]1;107.0496:[c]1[c][c]c(c([c]1)[n])[n];117.0698:[c]1[c][c]c([c][c][C])[c][c]1;163.1136:[C]1[C][C]([C]N1[C])c2nc([c])[c]n2;259.0941:[c]1[c][c]c2c([c]1)nc([C][C][N][C]c3[c][c]c([c])n[c]3)n2;275.1521:[c]([c])c1[c]c([c]nc1[c][c])[C]N2[C][C][C]([C]2)[c]n[c][c][c] 328.16879664000004 CNP0237552 C21H20N4 91.0541:[C7H5+H]+H+;107.0496:[C6H5N2+H]+H+;117.0698:[C9H7+H]+H+;163.1136:[C9H11N3+H]+H+;259.0941:[C16H13N4-2H]+;275.1521:[C18H17N3]+ UHFFFAOYSA RXCMTLZGJFIYIZ 127.08939511471756 91.0541_138.6;107.0496_386.7;117.0698_151.5;163.1136_141.8;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0237552 0.48428786470197444
0.4117247790285892 InChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23) 1877.0;1306.0;1729.0;1613.0 2 107.0496:[c]([c])[c][c]N=[C][N][C];117.0698:[c]1[c][c]c([c][c]1)[C][C][C];259.0941:[c]1[c][c]c2c([c]1)[N]C=3C45[C][C][N]C(C24[C][C]N3)=N[c][c]5;275.1521:[c]1[c][c]c2c([c]1)N=C3[C](c([c][c])c([c][c])[N])[C]2[C][C]N3[C] 328.16879664000004 CNP0126467 C21H20N4 107.0496:[C6H6N2]+H+;117.0698:[C9H8]+H+;259.0941:[C16H13N4-2H]+;275.1521:[C18H16N3]+H+ UHFFFAOYSA SMHNNWWBGXSHHU 122.85674142208708 107.0496_386.7;117.0698_151.5;259.0941_999.0;275.1521_135.3 4 17 1165 1165_CNP0126467 0.47887204449164394
0.3787123161811626 InChI=1S/C20H24O4/c1-24-20-14-16(10-12-19(20)23)9-11-17(21)7-3-2-5-15-6-4-8-18(22)13-15/h4,6,8,10,12-14,22-23H,2-3,5,7,9,11H2,1H3 1324.0;808.0;1224.0;348.0;708.0;1191.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c]c([c]c1[C])[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c][c]c([c]1)[O])[C][C];255.1256:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C([C][C]c([c][c])[c])=O;275.1521:[C]([C][C]c([c])[c])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 328.16745924799994 CNP0091469 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BBCCRYNRJHPEQR 113.00597746923076 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0091469 0.6206823333707149
0.3787123161811626 InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3 1324.0;808.0;1224.0;348.0;708.0;1191.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c]c([c][c]1)[O])[C][C];255.1256:[C]([C][C]c1[c][c]c([c][c]1)[O])[C]C([C][C]c([c][c])[c])=O;275.1521:[C]([C][C]c([c])[c])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 328.16745924799994 CNP0277064 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QUMBVGAYXWDALH 113.00597746923076 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0277064 0.6206823333707149
0.3756297178127459 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 696.0;1324.0;1168.0;1224.0;808.0;1068.0;808.0;1324.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[c]1[c]c([C][C]([C])[C][C])[c][c]c1[O];255.1256:[c][c]c([C][C]([C])[C]([C])[C]c1[c][c]c2c([c]1)O[C]O2)[c];275.1521:[c]1[c]c([C][C]([C])[C]([C])[C][c][c][c]O[C])[c]c2c1O[C]O2 328.16745924799994 CNP0246849 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QDDILOVMGWUNGD 112.08614458584142 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0246849 0.522311971816884
0.3703760514930684 InChI=1S/C20H24O4/c1-19(21)24-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22)23-2/h3-5,7,14,16H,9,11,13,15,17-18H2,1-2H3 896.0;348.0;696.0;348.0;908.0;796.0;1291.0;348.0 2 85.1008:[C](=[C])[C][C][C][C];87.0438:[C]([C])C(=O)O[C];91.0541:[C](=[C][C]=[C][C])C#[C];99.0452:[C](=[C])[C]OC([C])=O;107.0496:C(#[C])C#C[C]=[C][C][O];117.0698:[C](=[C][C]=[C][C][C][C])C#[C];163.1136:[C]=[C][C]=[C][C][C][C][C][C][C]O[C];255.1256:[C](=[C][C]=[C][C][C][C][C])C#CC#C[C]=[C][C]OC([C])=O 328.16745924799994 CNP0166540 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H4O+2H]+H+;117.0698:[C9H10-H]+;163.1136:[C11H17O-2H]+;255.1256:[C17H19O2]+ UHFFFAOYSA VOPPYPDHFHINPK 110.51847521680952 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6 8 17 1165 1165_CNP0166540 0.48672250884184043
0.3582097821647934 InChI=1S/C20H24O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-9,11-12,14,21-22H,10H2,1-4H3 896.0;1324.0;1572.0;1224.0;808.0;1772.0;1172.0;1324.0;1324.0 2 85.1008:C([C])(=[C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];91.0541:[c][c]c([C]=[C][C])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c][c]c([C]=C([C])[C][C])[c];163.1136:[c]1[c]c([C][C]([C])[C][C])[c][c]c1[O];255.1256:[c][c]c([C]=C([C])[C]([C])[C]c1[c][c]c(c([c]1)O[C])[O])[c];275.1521:[c]1[c]c([C][C]([C])C([C])=[C][c][c][c]O[C])[c]c(c1[O])O[C] 328.16745924799994 CNP0309131 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA OPAORDVBZRVVNQ 106.88811755783664 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0309131 0.5118271677652317
0.3575040608220007 InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3 696.0;808.0;796.0;348.0;808.0;1584.0;1324.0 2 87.0438:[C]([C][C]O[C])=O;91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:C([C])([C][C]O[C])=O;107.0496:[c]1[c]c([c][c]c1[O])[C];163.1136:[c]1[c]c([c][c][c]1)[C][C][C]([C])O[C];255.1256:[c]1[c]c([c][c][c]1)[C][C][C]([C]C([C][C]c([c])[c])=O)O[C];275.1521:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]c([c])[c])=O)O[C] 328.16745924799994 CNP0320044 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PASZRDILCDRSOZ 106.67753362181004 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 7 17 1165 1165_CNP0320044 1.0
0.3546652725241742 InChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 696.0;1324.0;1168.0;1224.0;808.0;1068.0;808.0;1324.0;2144.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c]c([c]1)[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[c]1[c]c([C][C]([C])[C][C])[c]c([c]1)[O];255.1256:[c][c]c([C][C]([C])[C]([C])[C]c1[c][c]c2c([c]1)O[C]O2)[c];275.1521:[c]1[c]c([C][C]([C])[C]([C])[C][c][c]c([c]O[C])[O])[c][c]c1[O] 328.16745924799994 CNP0285632 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA OLMIQOIPLQDJFU 105.83045251903798 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0285632 0.5152304856192723
0.3540897089331846 InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h2,4,6-7,9-11,13-14,17,21-23H,3,5,8,12H2,1H3 1324.0;1172.0;1224.0;612.0;808.0;1572.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C]=[C]c1[c][c][c][c][c]1;163.1136:[C]([C]=[C]c([c][c])[c][c])[C][C]([C])[O];255.1256:[C]([C]=[C]c1[c][c]c([c][c]1)[O])[C][C]([C][C]c([c][c])[c])[O];275.1521:[C]([C]=[C]c([c])[c])[C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O] 328.16745924799994 CNP0281338 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RDXGNAHMAOEPKS 105.65870704518768 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0281338 0.5503400114827969
0.3390859083661055 InChI=1S/C20H24O4/c1-20(2,23)12-11-16-17(22)9-5-14-6-10-18(24-19(14)16)13-3-7-15(21)8-4-13/h3-5,7-9,18,21-23H,6,10-12H2,1-2H3 1268.0;2132.0;708.0;1068.0;1268.0;1168.0;1324.0 2 91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[c]([c][c][C][O])[c][O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c][c][c]c([C][C]C([C])([C])[O])[c]1;255.1256:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c][c]c(c([C][C])[c]2)[O];275.1521:[c]1[c]c2[C][C][C](c([c])[c])Oc2c([C][C]C([C])([C])[O])c1[O] 328.167459248 CNP0249599 C20H24O4 91.0541:[C7H4+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H17O2+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AEMKOWDOUOTRQW 101.1816433839544 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 7 17 1165 1165_CNP0249599 0.5403966317004332
0.3390656082102047 InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3 2044.0;1268.0;1256.0;348.0;1080.0;1268.0;1268.0;2648.0 2 87.0438:[C]([C])([C]([c])[O])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C])([C]O[C][C])[O];107.0496:[c]1[c][c][c][c]c1O[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c]c([c][c][c]1)[C]([C][C])O[C][C];255.1256:[c]1[c]c([c][c][c]1)[C]O[C]([C])[C]c2[c][c]c([c][c]2)O[C];275.1521:[c]([c][c][C]1[C]([C])O[C]([C]([C])O1)c([c][c])[c][c])c([c])O[C] 328.167459248 CNP0175653 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA TWEGIGPRPZZEHS 101.17558591272272 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0175653 0.5252511885982011
0.3171741189996473 InChI=1S/C20H24O4/c1-23-14-17(5-3-4-15-6-10-18(21)11-7-15)20(24-2)16-8-12-19(22)13-9-16/h3-4,6-13,17,20-22H,5,14H2,1-2H3 1172.0;612.0;808.0;1572.0;1572.0;1324.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C](=[C][C])c1[c][c][c][c][c]1;163.1136:[C](=[C][C][C][C]O[C])c([c][c])[c][c];255.1256:[C](=[C][C][C][C](c1[c][c]c([c][c]1)[O])O[C])c([c][c])[c][c];275.1521:[C](=[C][C][C]([C]O[C])[C](c1[c][c]c([c][c]1)[O])O[C])c([c])[c] 328.16745924799994 CNP0324605 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PYPQUQKGAGXEHZ 94.64326829115176 91.0541_138.6;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0324605 0.5663063792906203
0.3169788527940377 InChI=1S/C15H24N2O6/c1-10-5-11(17-23-10)14(20)16-8-15(9-22-4-3-21-2)6-12(18)13(19)7-15/h5,12-13,18-19H,3-4,6-9H2,1-2H3,(H,16,20) 796.0;796.0;1785.0;460.0;2298.0 2 87.0438:[C]([C])([C]([C])[O])[O];99.0452:[C]1([C][C][C][C]1[O])[O];197.078:[C]1([C]C([C][C]1[O])([C][N]C([c])=O)[C][O])[O];255.1256:c1([C])[c]c(C([N][C]C2([C][C]([C]([C]2)[O])[O])[C])=O)no1;275.1521:[C]([C]O[C])O[C]C1([C][C]([C]([C]1)[O])[O])[C][N][C][c]no 328.163436488 CNP0012548 C15H24N2O6 87.0438:[C4H8O2-H]+;99.0452:[C5H8O2-H]+;197.078:[C9H13NO4-2H]+;255.1256:[C12H17N2O4+H]+H+;275.1521:[C12H20N2O5+2H]+H+ UHFFFAOYSA NBZZDZHQVKYLHF 94.5850017719793 87.0438_154.7;99.0452_135.3;197.078_141.8;255.1256_138.6;275.1521_135.3 5 17 1165 1165_CNP0012548 0.458135266422238
0.3160138172189232 InChI=1S/C20H24O4/c1-15(6-5-12-20(2,3)22-4)11-13-23-17-9-7-16-8-10-19(21)24-18(16)14-17/h5,7-12,14H,6,13H2,1-4H3 1532.0;1156.0;1584.0;1332.0;708.0 2 91.0541:[c]1[c]c([c])[c][c][c]1;107.0496:[c]1[c][c][c][c]c1O[C];163.1136:[C]([C]=[C][C]([C])[C])C([C])=[C][C]O[c];255.1256:[C]([C]=[C][C]([C])[C])C([C])=[C][C]Oc1[c][c]c([c])c([c]1)o;275.1521:[C]([C]=[C]C([C])([C])O[C])C([C])=[C][C]Oc1[c][c][c]c([c]1)o 328.167459248 CNP0086924 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA HSQQMAPGYSIBOS 94.29703968625132 91.0541_138.6;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 5 17 1165 1165_CNP0086924 0.4523271865705023
0.3098575187598609 InChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3 1144.0;1756.0;1044.0;1439.0;1044.0;1324.0 2 85.1008:[C]([C])[C]([C])[C][C];99.0452:[C]([C])=[C]C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)[C]([C])[C]([C])[C];255.1256:[C]=1[C][C][C]2C([C])([C][C]c3[c][c]o[c]3)[C]C([C][C]2[C]1)=O;275.1521:[C]=1[C][C][C]2C([C])([C][C][c])[C]([C])C([C]C32[C]OC(C13)=O)=O 328.16745924799994 CNP0288004 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GJTVYZYQXAMSQY 92.46002912379087 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0288004 0.4939699594762336
0.3022895361488918 InChI=1S/C20H24O4/c1-19(2,23)16-7-6-14-12(17(16)21)4-5-15-13-10-24-18(22)11(13)8-9-20(14,15)3/h6-7,15,21,23H,4-5,8-10H2,1-3H3 1672.0;1324.0;1144.0;1256.0;1044.0;1604.0 2 87.0438:[c]([c][C]([C])[O])[O];99.0452:[c]([c]C([C])([C])[O])[O];107.0496:[c]1[c][c]c([C])c([c]1)[O];163.1136:[C][C]c1[c][c][c]c([c]1)C([C])([C])[O];255.1256:[C]1[C]c2c([c][c]c(c2[O])[C]([C])[O])C3([C])[C][C][C]=[C][C]13;275.1521:[c]1[c]c([c]c(c1C([C])([C])[O])[O])C2([C])[C][C][C]=C([C][O])[C]2 328.167459248 CNP0126954 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA IJRYPWHSZRRHHZ 90.20177863686034 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0126954 0.5730726233130197
0.3022895361488918 InChI=1S/C20H24O4/c1-11(9-21)12-3-5-16-14(18(12)22)4-6-17-15-10-24-19(23)13(15)7-8-20(16,17)2/h3,5,11,17,21-22H,4,6-10H2,1-2H3 1672.0;1324.0;1144.0;1256.0;1044.0;1604.0 2 87.0438:[C]([C][O])[c][c][O];99.0452:[C]([C])([C][O])[c][c][O];107.0496:[c]1[c][c]c(c([C])[c]1)[O];163.1136:[c]1[c]c([C]([C])[C])c(c([C][C])[c]1)[O];255.1256:[c]1[c]c([C][C][O])c(c2[C][C][C]3[C]=[C][C][C]C3([C])c12)[O];275.1521:[c]1[c]c([C]([C])[C][O])c([c]c1C2([C])[C][C][C]=C([C][O])[C]2)[O] 328.16745924799994 CNP0146699 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA COERIGTXHOPOOC 90.20177863686034 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0146699 0.5750364459723024
0.3019016530883012 InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,7-11,13,19-23H,6,12,14H2,1H3 796.0;808.0;1160.0;348.0;1584.0;1324.0 2 87.0438:[C]([C][C]O[C])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C][C]([C])O[C])[O];107.0496:[c]1[c]c([c][c]c1[O])[C];255.1256:[c]1[c]c([c][c][c]1)[C]=[C][C]([C][C]([C][C]c([c])[c])[O])O[C];275.1521:[c]1[c]c([c][c]c1[O])[C]=[C][C]([C][C]([C][C]c([c])[c])[O])O[C] 328.16745924799994 CNP0125732 C20H24O4 87.0438:[C4H8O2-H]+;91.0541:[C7H5+H]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H7O]+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA ZZFXUFPDEDISBX 90.08603615230687 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0125732 0.5851612907027357
0.2383652402004037 InChI=1S/C13H21N5O5/c1-16-10-9(11(22)17(2)12(16)23)18(8-14-10)4-3-15-13(5-19,6-20)7-21/h8,15,19-21H,3-7H2,1-2H3/p+1 665.0;753.0;1396.0;1158.0;653.0;1226.0;1936.0 2 87.0438:[C]([C])([C][O])[C][O];91.0541:[C]([C][O])([C][O])[N];99.0452:n([C])c(n([C])[c])=O;107.0496:[C]([C][N])n1[c][n+][c][c]1;117.0698:[C][C][N][C]([C][O])[C][O];163.1136:[C]([C][N]C([C][O])([C][O])[C][O])[n];255.1256:[C]([C][N]C([C][O])([C][O])[C][O])n([c])c([c])c(n[C])=O 328.16154522409 CNP0250941 C13H22N5O5+ 87.0438:[C4H6O2]+H+;91.0541:[C3H7NO2+H]+H+;99.0452:[C4H6N2O]+H+;107.0496:[C5H7N3-2H]+;117.0698:[C5H11NO2]+;163.1136:[C6H14N2O3]+H+;255.1256:[C11H18N3O4-H]+ UHFFFAOYSA FZKJGONGWRYXLO 71.12706878708705 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6 7 17 1165 1165_CNP0250941 0.41437229057887737
1.0 InChI=1S/C25H42O4/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-29-25(28)22-18-16-19-23(26)24(22)27/h16,18-19,21,26-27H,3-15,17,20H2,1-2H3 348.0;348.0;708.0;348.0;896.0;348.0;796.0;348.0;1672.0;708.0;348.0;348.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])[C][C]([C])[C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C]([C])[C];103.0742:[C]([C])[C][C]O[C]=O;113.131:[C]([C])[C][C][C][C]([C])[C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C]([C])[C];129.0524:[C]([C])[C]OC([c][c][O])=O;149.0229:[c]1[c][c][c]c(c1C(=O)O[C])[O];155.1796:[C]([C])[C][C][C][C][C][C][C]([C])[C];167.0342:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];197.2253:[C]([C][C][C][C])[C][C][C][C][C][C][C]([C])[C];198.2287:[C]([C][C][C][C])[C][C][C][C][C][C][C]([C])[C];223.1278:[C]([C])[C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];225.1099:[C]([C])[C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;299.2943:[C]([C][C][C][C][C][C][C][C]O[C]=O)[C][C][C][C][C][C][C]([C])[C];353.3199:[C]([C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O)[C][C][C][C][C][C][C]([C])[C];364.2855:[C]([C][C][C][C][C][C][C][C]OC(c([c][c])[c][O])=O)[C][C][C][C][C][C][C]([C])[C];377.3029:[C]([C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C];394.3161:[C]([C][C][C][C][C][C][C][C]OC(c([c])c(c([c])[O])[O])=O)[C][C][C][C][C][C][C]([C])[C] 406.30830982399993 CNP0145178 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA BGBDYUJDNLVMOV 463.31817748135126 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 21 32 1683 1683_CNP0145178 0.5288253856965212
1.0 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-25(28)22-19-18-20-23(26)24(22)27/h18-20,26-27H,2-17,21H2,1H3 348.0;348.0;708.0;348.0;896.0;348.0;796.0;348.0;1672.0;708.0;348.0;348.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C][C]O[C]=O;113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:[C]([C])[C]OC([c][c][O])=O;149.0229:[c]1[c][c][c]c(c1C(=O)O[C])[O];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];225.1099:[C]([C])[C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;299.2943:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c])[c][O])=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])c(c([c])[O])[O])=O 406.30830982399993 CNP0328370 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA NIFBEJPURVQRHS 463.31817748135126 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 21 32 1683 1683_CNP0328370 0.5288253856965212
0.9583854487782474 InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h20,27H,3-19H2,1-2H3 348.0;348.0;348.0;348.0;796.0;348.0;1060.0;708.0;348.0;348.0;348.0;348.0;908.0;448.0;1508.0;1044.0;796.0;960.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:[C]([C])O[C]=[C]C([C][O])=O;149.0229:[C]([C])OC1=[C]C([C]=[C]C1=O)=O;155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]([C])OC1=[C]C(C(=[C]C1=O)[O])=O;197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];225.1099:[C]([C])OC1=[C]C(C(=C([C][C][C][C])C1=O)[O])=O;353.3199:[C]([C])O[C]C(C([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=[C][O])=O;364.2855:[C]([C])OC(=[C])C(C([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=[C][O])=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C][C])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C][C])=O 406.308309824 CNP0204993 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H16O3+2H]+H+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H39O3]+H+;377.3029:[C24H42O3-H]+;394.3161:[C24H41O4]+H+ UHFFFAOYSA JDWFFOKNJHAMNN 444.0373994525845 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 18 32 1683 1683_CNP0204993 0.43553467098695575
0.9575105721956544 InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3 348.0;348.0;348.0;348.0;796.0;348.0;1508.0;708.0;348.0;348.0;348.0;348.0;1044.0;448.0;1508.0;960.0;796.0;960.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:C([C])(=[C][O])C([C]O[C])=O;149.0229:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;225.1099:[C]([C])[C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C(C([C])=O)[O])[C]=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O 406.308309824 CNP0105653 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H6O3+2H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H19O3]+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H39O3]+H+;377.3029:[C24H42O3-H]+;394.3161:[C24H41O4]+H+ UHFFFAOYSA VOJSRSKBOJBZEK 443.6320532288164 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 18 32 1683 1683_CNP0105653 0.4308348889482941
0.9227361845885376 InChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3 348.0;348.0;1156.0;348.0;348.0;796.0;348.0;1256.0;708.0;696.0;708.0;896.0;1308.0;696.0;796.0;796.0;1408.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];149.0229:[C]([C])[C]1[C]C([C]=C([C]=O)O1)=O;155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]1[C]C=2C([C][C]OC2C(=O)O1)=O;223.1278:[C]([C])[C][C][C][C][C][C]1[C]C([C]=C([C]=O)O1)=O;225.1099:[C]([C])[C][C][C]1[C]C(C=2[C][C]OC(C2O1)=O)=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C]([C])OC([C]O[C][C][C][C][C][C][C][C])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]=C(C(=O)O1)O[C][C][C][C][C][C][C][C];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]=C(C(=O)O1)O[C]([C][C][C][C][C][C][C])[C];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C]OC(C1=[C]C([C][C]([C][C][C][C][C][C][C])O1)=O)=O;396.3337:[C]([C])[C][C][C][C][C][C][C][C][C]([C])OC([C]O[C]([C][C][C][C][C][C][C])[C][C]=O)=O 406.308309824 CNP0087259 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H9O+H]+H+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;149.0229:[C8H7O3-2H]+;155.1796:[C11H22]+H+;167.0342:[C8H6O4]+H+;223.1278:[C13H18O3]+H+;225.1099:[C12H14O4+2H]+H+;353.3199:[C22H40O3]+H+;364.2855:[C23H40O3]+;377.3029:[C24H42O3-H]+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA CEMQZGZZHQFZOZ 427.5204473396569 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;149.0229_999.0;155.1796_109.9;167.0342_247.3;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 17 32 1683 1683_CNP0087259 0.4305745904552048
0.9000735827564241 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(28)29-20-15-16-22-18-19-23(26)24(27)21-22/h18-19,21,26-27H,2-17,20H2,1H3 348.0;348.0;908.0;348.0;896.0;348.0;796.0;348.0;348.0;1772.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C]=O;99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C]C(=O)O[C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]([C][C]O[C]=O)[c][c]c([c][O])[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];225.1099:[C]([C][C]OC([C][C])=O)c1[c][c]c(c([c]1)[O])[O];299.2943:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C];353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c])[c][c][O];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c]c(c([c])[O])[O] 406.308309824 CNP0425664 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H8O+2H]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;155.1796:[C11H23]+;167.0342:[C8H9O4-2H]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA PVDSMCHCJKSFPO 417.0204519618166 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 19 32 1683 1683_CNP0425664 1.0
0.852887977573553 InChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25) 348.0;348.0;348.0;348.0;853.0;348.0;753.0;653.0;1213.0;796.0;1265.0;970.0;305.0;1015.0;753.0;1365.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[N]C(=[N])[N];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C][C])[C]O[C]=O;113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];149.0229:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];223.1278:[C]([C])[C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C];225.1099:[C]([C][C][N]C(=[N])[N])[C]OC([C][C][N][C]=[N])=O;250.174:[C]([C])[C][C][C][C][C][C][C]C(=C1[C][C][C][N]1)C(=O)[O];364.2855:[C]([C])[C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];377.3029:[C]([C])[C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];394.3161:[C]([C])[C][C][C][C][C][C][C]1C(=C([C][C])[N]C(=[N])[N]1)C(=O)O[C][C][C][C][N]C(=[N])[N];396.3337:[C]([C])[C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N]C(=[N])[N][C][C][C] 406.305624456 CNP0433717 C21H38N6O2 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C3H8N3]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H18]+H+;149.0229:[C7H7N2O2-2H]+;223.1278:[C11H15N3O2+H]+H+;225.1099:[C9H15N5O2]+;250.174:[C15H24NO2]+;364.2855:[C20H35N4O2]+H+;377.3029:[C21H35N4O2+H]+H+;394.3161:[C20H36N6O2+H]+H+;396.3337:[C20H38N6O2+H]+H+ UHFFFAOYSA RPZSQRUVEMXNJB 395.15850336513415 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;149.0229_999.0;223.1278_107.4;225.1099_129.9;250.174_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 16 32 1683 1683_CNP0433717 0.40613537431880864
0.750739689196136 InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)20-23(27)17-15-21-16-18-24(28)25(19-21)29-2/h16,18-19,22,26,28H,3-15,17,20H2,1-2H3 348.0;348.0;696.0;348.0;896.0;348.0;796.0;348.0;348.0;908.0;1191.0;448.0;1324.0;1224.0;920.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C]([C][C]=O)[O];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][C][C]([C])[O];225.1099:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][O])=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c([c])[c][c]O[C])=O)[O];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c]c(c([c])[O])O[C])=O)[O] 406.308309824 CNP0003381 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;155.1796:[C11H23]+;197.2253:[C14H26+2H]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA GLKIRXHYCSFCAM 347.8313445612698 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;197.2253_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 16 32 1683 1683_CNP0003381 0.5264724665879439
0.7349913393825896 InChI=1S/C21H38N6O2/c1-2-3-9-17(22)10-6-4-5-7-11-18(27-19-12-8-13-25-19)16(14-20(28)29)15-26-21(23)24/h8,12-14,17-18,25,27H,2-7,9-11,15,22H2,1H3,(H,28,29)(H4,23,24,26) 696.0;696.0;1160.0;753.0;448.0;653.0;448.0;753.0;853.0;753.0;1572.0;753.0;305.0;1018.0;1224.0 2 71.0851:[C]([C][C])[C][C];85.0999:[C]([C][C][C])[C][C];87.0799:[C][C][N]C(=[N])[N];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C]([C][C])[N];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C]([C][C][C])[N];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];217.067:[c]1[c][c]nc1[N][C]C(=[C]C(=O)[O])[C][N][C]=[N];223.1278:[C]([C])[C](C(=[C]C(=O)[O])[C][N])[N]c1[c][c][c]n1;225.1099:C(=[C]C(=O)[O])([C][N]C(=[N])[N])[C]([C])[N][c]n[c];250.174:[C]([C][C])[C][C][C](C(=[C]C(=O)[O])[C])[N]c1[c][c][c]n1;364.2855:[C]([C])[C][C][C]([C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N])[N]c1[c][c][c]n1)[N];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N][C][N])[N]c1[c][c][c]n1;394.3161:[C]([C])[C][C][C]([C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N]C(=[N])[N])[N]c([c])n[c])[N] 406.305624456 CNP0089490 C21H38N6O2 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C3H6N3+2H]+H+;99.1169:[C7H13+H]+H+;113.131:[C7H16N-H]+;125.1326:[C9H17]+;127.1471:[C8H18N-H]+;155.1796:[C11H21+H]+H+;217.067:[C10H11N4O2-2H]+;223.1278:[C11H15N3O2+H]+H+;225.1099:[C9H14N5O2]+H+;250.174:[C14H20N2O2+H]+H+;364.2855:[C20H35N4O2]+H+;377.3029:[C21H35N4O2+H]+H+;394.3161:[C20H37N6O2]+H+ UHFFFAOYSA PGDNSJWKVZMBQF 340.53484782731874 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;217.067_102.4;223.1278_107.4;225.1099_129.9;250.174_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 15 32 1683 1683_CNP0089490 0.37514988525118653
0.6721037441527972 InChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3 696.0;696.0;448.0;1756.0;460.0;1144.0;696.0;1044.0;1044.0;1044.0;712.0;696.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C][C])C([C])([C])[C];103.0742:[C]([C])([C])[C]C(=O)[O];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];129.0524:[C]([C])[C]C(=O)O[C][C][O];223.1278:[C]([C])([C])[C]C(=O)O[C]1[C](C([C])=[C][C]([C])[C]1)[O];225.1099:[C]([C]C([C])=[C][C][O])[C]=C([C])[C]([C]O[C]=O)[O];364.2855:[C]([C][C][C])C1=C([C])[C]([C]([C]2C([C])([C])[C][C][C]C12[C])OC([C][C]([C])[C])=O)[O];377.3029:[C]([C]C([C])=[C][C][O])C(=[C][C])C1([C])[C][C][C]C([C])([C])[C]1[C]OC([C][C]([C])[C])=O;394.3161:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C](C([C])([C])[C])C1([C])[C])OC([C][C]([C])[C])=O)[O] 406.308309824 CNP0173680 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H9O3]+;223.1278:[C13H19O3]+;225.1099:[C12H17O4]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA KLRYQYMRBCEOHD 311.3978818192664 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0173680 0.38801145609314597
0.6560011405283189 InChI=1S/C25H42O4/c1-15(27)16-13-24(5)19(11-17(16)28)23(4)10-7-18-22(2,3)8-6-9-25(18,14-26)20(23)12-21(24)29/h16-21,26,28-29H,6-14H2,1-5H3 696.0;696.0;1044.0;1492.0;1144.0;1492.0;1244.0;1492.0;348.0;696.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])([C]([C])[C])[O];99.1169:[C]([C])C([C])([C])[C][C];113.131:[C]([C])C([C])([C])[C][C][C];125.1326:[C]1[C][C][C][C]([C])C1([C])[C];127.1471:[C]([C][C])C([C])([C])[C][C][C];223.1278:[C]1([C]C2([C])[C]([C][C]1[O])[C]([C])[C][C][C]2[O])[C]=O;364.2855:[C]1[C][C]C2([C][O])[C]([C][C]C3([C])[C]4[C][C]([C][C]C4([C])[C]([C][C]32)[O])[O])C1([C])[C];377.3029:[C]1[C][C]C2([C][O])[C]([C][C]C3([C])[C]([C])C([C])([C][C]C([C])=O)[C]([C][C]32)[O])C1([C])[C];394.3161:[C]1[C][C](C([C])([C])[C])C([C])([C][O])[C]2[C][C](C3([C])[C][C](C([C])=O)[C]([C][C]3C12[C])[O])[O] 406.30830982399993 CNP0229145 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H14+2H]+H+;127.1471:[C9H17+H]+H+;223.1278:[C13H19O3]+;364.2855:[C23H39O3]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA UNROCHKAAVDZAK 303.9372528552685 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0229145 0.3658379159867014
0.6552663842307469 InChI=1S/C25H42O4/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5,29)20(27)21(28)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-29H,7,9-13H2,1-6H3 696.0;696.0;1256.0;1856.0;696.0;1492.0;1060.0;796.0;696.0;796.0;1756.0 2 71.0851:[C]([C])([C])[C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C]([C])[C])[C];103.0742:[C]([C])C([C])([C][O])[O];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]([C]([C])[C])[C][C]1[C];364.2855:[C]1[C][C]([C]([C])[C])C2=[C][C]C([C])([C]3[C][C]C([C])([C]([C]([C]3[C])[O])[O])[O])[C]C12[C];377.3029:[C]1[C][C]([C]([C])[C])C2=[C][C]C([C])([C]3[C][C]C([C])([C]([C]([C]3[C])[O])[O])[O])[C]([C])C12[C];394.3161:[C]1[C]=C([C][C]([C])[C])C([C])([C])[C]2[C][C](C3([C])[C]([C][C]C([C])([C]([C]3[O])[O])[O])C12[C])[O];396.3337:[C]([C][C][C]([C])[C])[C]([C])[C]1[C][C](C([C])([C]([C])C1([C])[C][C])[C]([C](C([C])([C])[O])[O])[O])[O] 406.308309824 CNP0071496 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H8O+2H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H10O2]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA WMNBQKASDSMKDY 303.5968269065845 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 11 32 1683 1683_CNP0071496 0.3619011910620402
0.6467722301122154 InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3 1144.0;1144.0;942.0;1144.0;896.0;1144.0;1144.0;1592.0;594.0;1244.0;1402.0;1202.0;954.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C])[C]([C])[C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.1471:[C]([C])[C][C]([C])[C][C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];225.1099:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C][C][C];353.3199:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];364.2855:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];377.3029:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C1=[C];394.3161:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C3([C])[C][C][C]([C]([C])C(=O)O[C])OO3)[C]1 406.308309824 CNP0219984 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;225.1099:[C12H19O4-2H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA XZMSFDWECPXXRJ 299.6613309011408 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0219984 0.36763213508106124
0.6449648365250034 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h11-12,20-22H,8-10,13-17H2,1-7H3 696.0;896.0;942.0;896.0;896.0;1508.0;448.0;1508.0;594.0;1072.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])C([C])=[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])C([C])=[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C])[C]([C])C([C])([C])[C];125.1326:[C]=1[C][C]C([C])([C])[C]C1[C];127.1471:[C]([C])C([C])([C])[C]([C])[C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C][C];353.3199:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C][C]C([C])([C])[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C][C](C([C])=[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]=[C][C][C]1C([C])=[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C([C])=[C][C][C](C([C])=[C])C([C])([C])[C] 406.308309824 CNP0148461 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H10+2H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H20O3-H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GTRMWSMRZUVWBH 298.8239325983222 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0148461 0.36442041710847956
0.6404820316878824 InChI=1S/C23H39N3O3/c1-22(2)16-11-15(14-28)18(8-4-6-10-27)23(22)13-20(29)17(19(23)12-16)7-3-5-9-26-21(24)25/h15-16,18,27-28H,3-14H2,1-2H3,(H4,24,25,26)/p+1 1144.0;1492.0;348.0;405.0;796.0;796.0;1492.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])[N]C(=[N+])[N];364.2855:[C]([C][C]C1=C2[C][C]3[C][C]([C][O])[C]([C][C][C][C][O])C2([C]C1=O)C3([C])[C])[C][N];377.3029:[C]([C][C][C]=C1[C][C]2[C][C]([C][O])[C]([C][C][C][C][O])C1([C])C2([C])[C])[C][N]C(=[N+])[N];394.3161:[C]([C][C]C1=C2[C][C]C([C])([C])C2([C]C1=O)[C]([C][C][C][C][O])[C][C][O])[C][N]C(=[N+])[N];396.3337:[C]([C][C]C(=[C][C][C]([C][C]([C][O])[C][C][C][C][C][O])[C]([C])[C])C([C])=O)[C][N]C(=[N+])[N] 406.3064185600901 CNP0047964 C23H40N3O3+ 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C3H9N3]+;364.2855:[C22H36NO3+H]+H+;377.3029:[C22H40N3O2-H]+;394.3161:[C22H38N3O3+H]+H+;396.3337:[C22H40N3O3+H]+H+ UHFFFAOYSA ZAUMEUDVFZVNHI 296.7469676311828 71.0851_104.9;85.0999_214.8;87.0799_124.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 7 32 1683 1683_CNP0047964 0.3586403893163593
0.6391850398555095 InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3 1144.0;1144.0;942.0;1144.0;896.0;1144.0;1144.0;1592.0;594.0;1244.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C])[C]([C])[C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.1471:[C]([C])[C][C]([C])[C][C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];225.1099:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C][C][C];353.3199:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];364.2855:[C]([C][C][C]([C])C(=O)O[C])C([C])([C][C]C1([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]1)[O];377.3029:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]1;394.3161:[C]1[C][C]([C]([C])C(=O)O[C])OOC1([C])[C][C]C2([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]2[C] 406.308309824 CNP0278378 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;225.1099:[C12H19O4-2H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA ODANAQMVYMSWBA 296.1460477391995 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0278378 0.36456241965930364
0.6278626302430784 InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3 696.0;696.0;942.0;1144.0;896.0;1492.0;696.0;594.0;1320.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C])C([C])([C])[C][C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C][C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;353.3199:[C]1[C][C]C([C])([C][C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])C1([C])[C];364.2855:[C]1[C]=C([C])[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])[C]1C([C])([C])[C];377.3029:[C]1[C]=[C][C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C2([C])[C][C][C]C([C])([C])[C]12;394.3161:[C]1[C][C]C([C])([C]([C][C]C2([C])[C][C][C]([C]([C])C(=O)O[C])OO2)C([C])=[C])[C]C1([C])[C] 406.308309824 CNP0124238 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA YPMAJMYXHUTKSJ 290.90016955287064 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;129.0524_134.9;223.1278_107.4;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0124238 0.36151201528656535
0.6194839735920892 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h10,20,22H,8-9,11-17H2,1-7H3 696.0;696.0;942.0;896.0;896.0;1060.0;448.0;1508.0;594.0;708.0;1244.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])=C([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]C([C])([C])[C]=C1[C];127.1471:[C][C][C]C([C])([C])[C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=[C][C];225.1099:[C]([C][C][C]([C])OO[C][C]([C])C(=O)O[C])=[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=C([C])[C][C]C(=C([C])[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)=C([C])[C][C]C(=C([C])[C])C([C])([C])[C] 406.308309824 CNP0161451 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA KGRANTXTMXDAIF 287.0181856235923 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0161451 0.3586754198155078
0.6129469376967353 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3 348.0;348.0;696.0;348.0;696.0;348.0;696.0;612.0;696.0;896.0;448.0;448.0;796.0;348.0;448.0;448.0;837.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C][C]([C][O])[O];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C]=[C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:C(#[C])[C]([C]([C]([C])[O])[O])[O];149.0229:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];155.1796:[C]([C])[C][C][C][C][C][C][C]=[C][C];197.2253:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];225.1099:[C]([C])[C][C][C]([C]([C](C#CC#C[C][O])[O])[O])[O];299.2943:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C][O])[O];353.3199:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]([C](C#[C])[O])[O])[O];364.2855:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]([C](C#C[C])[O])[O])[O] 406.308309824 CNP0127151 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H10O2]+H+;113.131:[C8H17]+;125.1326:[C9H16]+H+;127.1471:[C9H18]+H+;129.0524:[C6H8O3]+H+;149.0229:[C8H7O3-2H]+;155.1796:[C11H21+H]+H+;197.2253:[C14H27+H]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H17O4]+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H39O3]+H+ UHFFFAOYSA OCOSAPZCXDXMOA 283.9894580664267 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;197.2253_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4 17 32 1683 1683_CNP0127151 0.35179784496561833
0.6065403023985009 InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3 1144.0;1144.0;1244.0;1492.0;1144.0;896.0;1592.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])[C][C]([C])[O];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1278:[C]1[C][C]([C][C][C]C(=O)O[C])C([C])([C]1)[C]([C])[O];364.2855:[C]1[C][C]([C])C([C])([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])[O];377.3029:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])[O];394.3161:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]([C])[C]([C][C]2[O])C3([C])[C][C][C]([C][C]3)[O] 406.30830982399993 CNP0335136 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA ZHUOOEGSSFNTNP 281.0211474762611 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0335136 0.3762783789276779
0.5975216869498313 InChI=1S/C25H42O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-25(6)18-16-23(28-29-25)22(5)24(26)27-7/h11,13,15,22-23H,8-10,12,14,16-18H2,1-7H3 448.0;448.0;708.0;942.0;1244.0;896.0;896.0;448.0;594.0;1539.0;954.0;796.0 2 71.0851:[C]([C])=C([C])[C];85.0999:[C]([C][C])=C([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])=[C][C][C];103.0742:[C]1[C][C]OO[C]1[C];125.1326:[C]([C][C]C([C])=[C])=C([C])[C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=[C][C];225.1099:[C]([C][C][C]([C])OO[C][C]([C])C(=O)O[C])=[C][C];364.2855:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])[C]O[C])=C([C])[C];377.3029:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=[C][C];394.3161:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C])OO[C][C]([C])C(=O)O[C])=C([C])[C] 406.308309824 CNP0145612 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA LCYOYORSUQYOEM 276.8426590031784 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 12 32 1683 1683_CNP0145612 0.3544615300618955
0.5818586733884391 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h12,20,22H,8-11,13-17H2,1-7H3 696.0;696.0;942.0;896.0;896.0;1060.0;448.0;1520.0;594.0;1072.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])C([C])=[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]C([C])([C])[C]=C1[C];127.1471:[C]([C][C][C]([C])[C][C])[C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C]C(=C([C])[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]=[C][C]C1=C([C])[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C([C])=[C][C]C(=C([C])[C])C([C])([C])[C] 406.308309824 CNP0423905 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H20O3-H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA BMRAENRJXMJDHN 269.5857001060484 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0423905 0.35088200510205597
0.5772039749287523 InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h18,20-21H,8-16H2,1-7H3 696.0;696.0;942.0;1144.0;896.0;1492.0;696.0;1492.0;594.0;1056.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C])C([C])([C])[C][C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];127.1471:[C]([C])[C]C([C])([C])[C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]=[C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;364.2855:[C]1[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])[C]1C([C])([C])[C];377.3029:[C]1[C][C]=C([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C2([C])[C][C][C]C([C])([C])[C]12;394.3161:[C]1[C][C]C([C])(C([C][C]C2([C])[C][C][C]([C]([C])C(=O)O[C])OO2)=[C][C])[C]([C])C1([C])[C] 406.308309824 CNP0188600 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;127.1471:[C9H17+H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H18O3]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA DRRIVVROELVVDJ 267.4290936989811 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0188600 0.350237954022936
0.5722510993741197 InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C][C]([C])[O])[C];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C])C3([C])[C])[O];377.3029:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C])C3([C])[C][C])[O];394.3161:[C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C]1[C])[C]([C][C]3[C][C]([C][C]C32[C])[O])[O])C(=O)O[C] 406.308309824 CNP0137611 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GRQROVWZGGDYSW 265.1343364237168 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0137611 0.3672301220981212
0.5722510993741197 InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C][C][O])[C][C];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C][C]([C]([C])C3([C])[C])[O])[C]12;377.3029:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C][C]([C]([C])C3([C])[C][C])[O])[C]12;394.3161:[C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C][C]([C]3[C][C]([C][C]C23[C])[O])[O])[C]1[C])C(=O)O[C] 406.308309824 CNP0259032 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA BWDRDVHYVJQWBO 265.1343364237168 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0259032 0.3664503716319808
0.5698728785333091 InChI=1S/C25H42O4/c1-8-17(3)22(27)29-19-15-25(7,28)20(12-11-18(9-2)16-26)24(6)14-10-13-23(4,5)21(19)24/h8-9,18-21,26,28H,2,10-16H2,1,3-7H3 696.0;696.0;1044.0;448.0;1244.0;1492.0;1144.0;696.0;796.0;1172.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C](=[C])[C]([C])[C][O];99.1169:[C]([C][C])C([C])([C])[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];223.1278:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C][C]([C])[C]1)[O];225.1099:[C](=[C])[C]([C][C][C]C([C])([C][C]O[C]=O)[O])[C][O];364.2855:[C]([C])=C([C])C(=O)O[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C][C]([C]=[C])[C][O];377.3029:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C])C2([C])[C][C][C]C([C])([C])[C]12)[O];394.3161:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C][O])C2([C])[C][C][C]C([C])([C])[C]12)[O] 406.308309824 CNP0177054 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GVLOROQHCGSUDI 264.03246347810426 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0177054 0.37536267169743015
0.5698728785333091 InChI=1S/C25H42O4/c1-9-17(3)21(26)29-18-16-25(8,28)19(12-15-23(6,27)10-2)24(7)14-11-13-22(4,5)20(18)24/h9-10,18-20,27-28H,2,11-16H2,1,3-8H3 696.0;696.0;1044.0;448.0;1244.0;1492.0;1144.0;696.0;796.0;1172.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C](=[C])C([C])([C])[O];99.1169:[C]([C][C])C([C])([C])[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];223.1278:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C][C]([C])[C]1)[O];225.1099:[C](=[C])C([C])([C][C][C]C([C])([C][C]O[C]=O)[O])[O];364.2855:[C]([C])=C([C])C(=O)O[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C([C])([C]=[C])[O];377.3029:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C])C2([C])[C][C][C]C([C])([C])[C]12)[O];394.3161:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C]C([C])([C])[O])C2([C])[C][C][C]C([C])([C])[C]12)[O] 406.308309824 CNP0203829 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA DCILUYPDJYRJOB 264.03246347810426 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0203829 0.3771659269555316
0.5664377746744507 InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3 1144.0;1508.0;1144.0;1144.0;1392.0;908.0;1508.0;1256.0;796.0;1492.0 2 71.0851:[C]([C])[C]([C])[C];87.0799:[C]([C][C]([C])[C])[O];103.0742:[C]([C][C][C])([C][O])[O];125.1326:[C][C][C]([C])[C][C][C][C][C];129.0524:[C]([C])([C](C([C])([C])[O])[O])[O];223.1278:[C]1[C]C([C])([C])[C]C1([C])[C][C]([C]([C]([C])[O])[O])[O];364.2855:[C]1[C][C]([C])C2([C][C][C]([C])[C]2)[C]1[C]3[C]([C])[C][C]C3([C])[C][C]([C]([C]([C])[O])[O])[O];377.3029:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C](C([C])([C])[O])[O])[O])[C]3[C]([C])C12[C][C];394.3161:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C](C([C])([C][O])[O])[O])[O])[C]3[C]([C])C12[C][C];396.3337:[C]([C][C][C])[C][C]1C([C])([C][C]C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O])[C]=[C][C]([C])[C][C] 406.308309824 CNP0111921 C25H42O4 71.0851:[C5H9+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H11O3-2H]+;223.1278:[C13H21O3-2H]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA PTEFDUPVJURSMS 262.4409174187588 71.0851_104.9;87.0799_124.9;103.0742_114.9;125.1326_114.9;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 10 32 1683 1683_CNP0111921 0.343570137659253
0.5634292146232875 InChI=1S/C25H42O4/c1-7-18(3)22(26)29-16-13-17(2)9-11-20-19(4)10-12-21-24(20,5)14-8-15-25(21,6)23(27)28/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,27,28) 696.0;708.0;460.0;1156.0;460.0;1592.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C][C][C]([C])[C][C];87.0799:[C]([C])[C]([C])[C]=O;99.1169:[C]([C][C]([C])[C][C])[C];103.0742:[C]([C])[C]([C])C(=O)[O];113.131:[C]([C])[C][C]([C])[C][C][C];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C])[C]([C])[C]O[C][C][C]([C])[C][C][C]C1([C])[C][C][C]C([C])([C]1[C])C(=O)[O];364.2855:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]C1([C])[C][C][C]C([C])([C]1[C][C])[C]=O;377.3029:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]1[C][C][C][C]2C1([C])[C][C][C]C2([C])[C]=O;394.3161:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]1[C][C][C][C]2C1([C])[C][C][C]C2([C])C(=O)[O] 406.30830982399993 CNP0109063 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA WDHDQGPZLACMBC 261.0469968590107 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0109063 0.38511609075055053
0.5614496609795678 InChI=1S/C25H42O4/c1-16(2)12-23(28)29-19-14-24(5,6)21-11-9-18(4)20(25(21,7)15-19)10-8-17(3)13-22(26)27/h16-17,19-21H,4,8-15H2,1-3,5-7H3,(H,26,27) 796.0;1156.0;460.0;1144.0;448.0;1592.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C]([C][C]([C])[C])[C];87.0799:[C]([C])([C])[C][C]=O;99.1169:[C]([C])[C]C([C])([C])[C];103.0742:[C]([C])([C])[C]C(=O)[O];113.131:C([C])([C])([C])[C][C]([C])[C];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C][C]([C])[C][C][O])[C]C1([C])[C][C]([C]C([C])([C])[C]1[C])OC([C][C]([C])[C])=O;364.2855:[C]([C][C]([C])[C][C]=O)[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])OC([C][C]([C])[C])=O;377.3029:[C]([C][C]([C])[C][C]=O)[C]1[C][C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C][C]([C])[C])=O;394.3161:[C]([C][C]([C])[C]C(=O)[O])[C]1[C][C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C][C]([C])[C])=O 406.30830982399993 CNP0168901 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA SEOJJQMGIWXVGT 260.1298336725759 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0168901 0.38343389315435994
0.5607082076599801 InChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3 696.0;696.0;708.0;1144.0;448.0;1144.0;696.0;1856.0;1320.0;1044.0;1520.0;1191.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C][C]([C])[C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]([C])([C])C(=O)O[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];127.1471:[C]([C])[C]C([C])([C])[C][C][C];223.1278:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C][C][C]=O;225.1099:[C]([C][C]([C])[C][C]O[C]=O)[C]C(=[C])C(=O)O[C];364.2855:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C]([C][C]=O)C1([C])[C][C][C]C([C])([C])[C]1[C];377.3029:[C]([C][C]([C])[C][C]O[C][C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)O[C];394.3161:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C](C(=[C])C(=O)O[C])C1([C])[C][C][C]C([C])([C])[C]1 406.30830982399993 CNP0228740 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H10O]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;127.1471:[C9H16+2H]+H+;223.1278:[C13H19O3]+;225.1099:[C12H17O4]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA LKEDBIJRCHKPBF 259.786304871857 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0228740 0.3750594330359591
0.556882486569236 InChI=1S/C28H40NO/c1-18-12-23-27(5,25-24(18)26(25,3)4)19(2)6-9-28(23)10-7-20(15-28)13-22(17-30)14-21-8-11-29-16-21/h8,11-12,16,19-20,22,24-25,30H,1,6-7,9-10,13-15,17H2,2-5H3/q+1 1144.0;1492.0;1144.0;1592.0;1592.0;1144.0;1156.0;1172.0;712.0;1756.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C][C][C]([C])[C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C][C][C])[C]([C])[C];113.131:[C]([C][C][C])[C]([C][C])[C];125.1326:[C]([C][C][C])[C]1[C][C][C][C]1;364.2855:[C]1[C][C]([C])C([C])(C(=[C])C12[C][C][C]([C][C]([C]C3=[C][C]=[N+]=[C]3)[C])[C]2)[C]4[C]C4([C])[C];377.3029:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])C14[C][C][C]([C][C]([C]C5=[C][C]=[N+]=[C]5)[C])[C]4;394.3161:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])C14[C][C][C]([C][C]([C]C5=[C][C]=[N+]=[C]5)[C][O])[C]4;396.3337:[C]([C][C]([C])[C]([C])[C]1[C](C(=[C])[C])C1([C])[C])[C]([C])[C][C]([C])[C][C]([C]C2=[C][C]=[N+]=[C]2)[C][O] 406.31044132009 CNP0173426 C28H40NO+ 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C26H36N+H]+H+;377.3029:[C27H36N+2H]+H+;394.3161:[C27H38NO+H]+H+;396.3337:[C27H40NO+H]+H+ UHFFFAOYSA VPGKRLZHYMUGLC 258.0137787485415 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 10 32 1683 1683_CNP0173426 0.3378718608151241
0.5560127375090291 InChI=1S/C25H42O4/c1-15(8-11-20(26)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(27)23(21)28/h15-19,21-23,27-28H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;1244.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C][C][C][C][C][O];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C][O])[C][C][C]C(=O)O[C];377.3029:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C][O])[C]([C])[C][C]C(=O)O[C];394.3161:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]([C])C3([C])[C][C])[O])[O] 406.308309824 CNP0296204 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA RPBAJJRDQPLSHK 257.61080819910035 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0296204 0.3630563161634059
0.5491710808883106 InChI=1S/C25H42O4/c1-17(2)12-21(27)29-16-22(3)9-5-10-23(4)20(22)7-6-18-14-25(28,15-26)19-8-11-24(18,23)13-19/h17-20,26,28H,5-16H2,1-4H3 1144.0;1156.0;460.0;460.0;1144.0;1539.0;1191.0;796.0;1492.0 2 71.0851:[C]([C][C])[C][C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])([C])[C][C]=O;103.0742:[C]([C])([C])[C]C(=O)[O];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];364.2855:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)[C]([C])[C]1C([C])([C])[C]O[C][C][C]([C])[C])[O];377.3029:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C][C])[C]14)[O];394.3161:[C]1[C][C]C([C])([C]([C])C1([C])[C]OC([C][C]([C])[C])=O)C23[C][C][C]([C]2)C([C][C]3)([C][O])[O];396.3337:[C]([C][C][C]C([C][O])([C]([C][C])[C])[O])[C]1C([C])([C][C][C][C]1[C])[C]OC([C][C]([C])[C])=O 406.308309824 CNP0237426 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA UCPBPQDBGYEYAK 254.4409443226358 71.0851_104.9;85.0999_214.8;87.0799_124.9;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 9 32 1683 1683_CNP0237426 0.4020694152791655
0.5483903062176484 InChI=1S/C25H42O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,26,27) 796.0;1156.0;460.0;448.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])[C]([C])[C]=O;103.0742:[C]([C])([C])[C]C(=O)[O];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C([C])([C][C][C][C]([C])[C][C][O])[C]1[C];364.2855:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C([C])([C][C][C][C]([C])[C][C]=O)[C]1[C][C];377.3029:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]([C][C][C]([C])[C][C]=O)[C][C][C][C]12;394.3161:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]([C][C][C]([C])[C]C(=O)[O])[C][C][C][C]12 406.308309824 CNP0365997 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA RQWZFXGPOPKSEZ 254.07919722520097 71.0851_104.9;85.0999_214.8;87.0799_124.9;103.0742_114.9;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0365997 0.3833766491812312
0.5243651973765421 InChI=1S/C25H42O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,12,20-21,26,28H,8-11,13-17H2,1-6H3 896.0;1592.0;1156.0;448.0;1592.0;1592.0;1144.0;712.0;1191.0;796.0 2 71.0851:[C][C]C([C])=[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C])[C]([C])[C][C][C];113.131:[C][C][C][C]([C])[C][C][C];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];223.1278:[C]([C])=C([C])C(=O)O[C][C]([C])[C][C][C][C]([C])[O];364.2855:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C][C])[O];377.3029:[C]([C]C([C])=[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C]C([C])=[C])[C]2[C][C]C1([C])[O];394.3161:[C]([C])=C([C])C(=O)O[C]C([C])([C])[C]1[C][C]C([C])([C]([C][C]C([C])=[C][C][O])C1([C])[C])[O] 406.308309824 CNP0143169 C25H42O4 71.0851:[C5H8+2H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA INBPZKYNDOCEIN 242.94792758314853 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 10 32 1683 1683_CNP0143169 0.36616895627403057
0.5243651973765421 InChI=1S/C25H42O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h11,16,20-21,26,28H,7-10,12-15,17H2,1-6H3 896.0;1592.0;1156.0;448.0;1592.0;1592.0;1144.0;712.0;1191.0;796.0 2 71.0851:[C][C]C([C])=[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C])[C]([C])[C][C][C];113.131:[C][C][C][C]([C])[C][C][C];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];223.1278:[C]([C][C][C]([C])[C]OC([C]=C([C])[C])=O)[C]([C])[O];364.2855:[C]([C][C][C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];377.3029:[C]([C]C([C])=[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C][C]=[C][C])[C]2[C][C]C1([C])[O];394.3161:[C]([C]C([C])=[C][C][O])[C]1C([C])([C])[C]([C][C]C1([C])[O])C([C])([C])[C]OC([C]=C([C])[C])=O 406.308309824 CNP0292463 C25H42O4 71.0851:[C5H8+2H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA JRRMXXZTUUZDPE 242.94792758314853 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 10 32 1683 1683_CNP0292463 0.3631637786026552
0.4730224803506583 InChI=1S/C26H38N4/c1-17(2)23-11-21(12-26-28-24-8-9-27-13-25(24)29-26)18(3)10-22(23)16-30(14-19-4-5-19)15-20-6-7-20/h8-10,13,17,19-23H,4-7,11-12,14-16H2,1-3H3,(H,28,29) 696.0;1101.0;1101.0;1201.0;1101.0;1244.0;2022.0;1573.0;2452.0;796.0;2285.0 2 71.0851:[C]([C])([C])[C][C];85.0999:[C]([C])([C])[C][C][C];99.1169:[C]([C])([C])[C]([C])[C][C];113.131:[C]1[C][C]1[C][N][C][C][C];125.1326:[C]([C])([C])[C][C]([C]=[C][C])[C];127.1471:[C]1[C][C]1[C]N([C][C][C])[C];129.0524:[c]1[c][c]c([c]n1)n[c][C][C];364.2855:[C]1[C][C]1[C]N([C][C]2[C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C][C])[C]c4nc([c][c])[c]n4;377.3029:[C]1[C][C]1[C]N([C][C]2[C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C]([C])[C])[C][c]nc([c])[c][c][c];394.3161:[C]1[C][C]1[C]N([C][C][C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nc4[c][c]n[c]c4n3;396.3337:[C]1[C][C]1[C]N([C][C]([C])[C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c([n])n[c][c]n[c][c] 406.309647216 CNP0090771 C26H38N4 71.0851:[C5H10]+H+;85.0999:[C6H11+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C7H12N+2H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C8H14N+2H]+H+;129.0524:[C8H6N2-H]+;364.2855:[C24H34N3]+;377.3029:[C26H37N2]+;394.3161:[C25H36N4+H]+H+;396.3337:[C25H38N4+H]+H+ UHFFFAOYSA HVYDMGZREQLYCH 219.15991350377533 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 11 32 1683 1683_CNP0090771 0.3190026060080371
0.3894693614729562 InChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3 896.0;796.0;448.0;1291.0;1191.0 2 71.0851:[C]([C])=[C][C][C];87.0799:[C]([C])=C([C])[C][O];223.1278:C([C])(=[C][C]([C])[C](C([C])=[C][C]([C])[C][O])[O])[C]=O;364.2855:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C])[O])[O])[O];377.3029:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C])[O])[O])[O] 406.308309824 CNP0321380 C25H42O4 71.0851:[C5H8+2H]+H+;87.0799:[C5H9O+H]+H+;223.1278:[C13H20O3-H]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H39O3+H]+H+ UHFFFAOYSA CNANVYFHRUYPAQ 180.44823474247568 71.0851_104.9;87.0799_124.9;223.1278_107.4;364.2855_112.4;377.3029_999.0 5 32 1683 1683_CNP0321380 0.3029036366099315
1.0 InChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-12-13-15-20(23-3)16-14-18(24-25-20)17-19(21)22-2/h4-5,14,16,18H,6-13,15,17H2,1-3H3 448.0;796.0;348.0;942.0;348.0;1244.0;708.0;708.0;708.0 2 57.0701:[C]([C])=[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])=[C][C][C][C];103.075:[C]([C])[C][C](O[C])[O];111.117:[C]([C])=[C][C][C][C][C][C];159.033:[C]([C]C(=O)O[C])OO[C]O[C];169.0443:[C]1=[C][C]([C][C]=O)OOC1([C])O[C];197.0788:[C]([C])[C]C1([C]=[C][C]([C][C]=O)OO1)O[C];211.0945:[C]([C])[C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C] 354.240624188 CNP0105610 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;159.033:[C6H9O5-2H]+;169.0443:[C8H9O4]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA KSKGQTBFDMXQNE 196.5469106383541 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0105610 0.7990127232543165
0.9008262446286048 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(25-16(2)21)20(24)17(22)14-15-18(20)23/h14-15,17,19,22,24H,3-13H2,1-2H3 348.0;796.0;896.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C]OC([C])=O;111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C][O])([C]=O)[O];169.0443:[C]([C])[C](C1([C]([C]=[C]C1=O)[O])[O])[O];197.0788:[C]([C])[C][C][C](C1([C]([C]=[C]C1=O)[O])[O])[O];211.0945:[C]([C])[C][C][C][C](C1([C]([C]=[C]C1=O)[O])[O])[O] 354.240624188 CNP0266222 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA FAHBANVBZSJAMI 177.05461540370248 57.0701_617.6;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0266222 1.0
0.8913290669103784 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3 348.0;796.0;1144.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C][O])([C]=O)[O];169.0443:[C]([C])[C](C1(C([C]=[C][C]1[O])=O)[O])[O];197.0788:[C]([C])[C][C][C](C1(C([C]=[C][C]1[O])=O)[O])[O];211.0945:[C]([C])[C][C][C][C](C1(C([C]=[C][C]1[O])=O)[O])[O] 354.240624188 CNP0147374 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA IRRNJKVWWBHIHN 175.18797446340164 57.0701_617.6;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0147374 0.9157336549568992
0.8739139228127777 InChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24/h17,21,23H,2-15H2,1H3 348.0;796.0;796.0;448.0;796.0;796.0;796.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C])[C][C][C][C][C][C];159.033:[C]1([C][O])C(=C([C]=O)C(=O)O1)[O];169.0443:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;197.0788:[C]([C])[C][C][C]C(C1=C([C]OC1=O)[O])=O;211.0945:[C]([C])[C][C][C][C]C(C1=C([C]OC1=O)[O])=O 354.240624188 CNP0173575 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;159.033:[C6H5O5+H]+H+;169.0443:[C8H7O4+H]+H+;197.0788:[C10H11O4+H]+H+;211.0945:[C11H13O4+H]+H+ UHFFFAOYSA ZEPMOPDHHDRDEK 171.76508169269647 57.0701_617.6;83.0864_499.5;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0173575 0.899397520616941
0.8132893770289871 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,18-19,23-24H,3-13H2,1-2H3 348.0;796.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C]=O)([C][O])[O];169.0443:[C]([C])C(C1([C]([C]=[C][C]1[O])[O])[O])=O;197.0788:[C]([C])[C][C]C(C1([C]([C]=[C][C]1[O])[O])[O])=O;211.0945:[C]([C])[C][C][C]C(C1([C]([C]=[C][C]1[O])[O])[O])=O 354.240624188 CNP0284288 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA LIUJFRRXKUPNPQ 159.84951451003897 57.0701_617.6;83.0864_499.5;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0284288 0.8991369245336839
0.7873719556260657 InChI=1S/C20H34O5/c1-13(2)15-7-6-14(3)17-9-11-20(5,25-24-17)18(22)16(21)12-19(4,23)10-8-15/h8,10,13,15-18,21-23H,3,6-7,9,11-12H2,1-2,4-5H3 696.0;1044.0;696.0;942.0;696.0;796.0;1244.0;1244.0;1244.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]=[C][C][C][C];83.0864:[C]=[C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]([C])[C]([C]=[C])[C]([C])[C];135.1171:[C]([C][C]=[C])[C]([C]=[C])[C]([C])[C];169.0443:[C]1[C][C]([C]=[C])OO[C]1[C]([C][O])[O];197.0788:[C]1[C][C](C(=[C])[C])OO[C]1[C]([C]([C])[O])[O];211.0945:[C][C]C(=[C])[C]1[C][C][C]([C]([C]([C])[O])[O])OO1 354.240624188 CNP0164776 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;169.0443:[C8H11O4-2H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FAJGWQQSQDRLJV 154.75552540158242 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0164776 0.7504566639214633
0.7270644940879809 InChI=1S/C20H34O5/c1-11(2)19(24)9-12-14(22)15(23)16-17(3,4)7-6-8-18(16,5)20(12,25)13(21)10-19/h9,11,13-16,21-25H,6-8,10H2,1-5H3 696.0;1156.0;796.0;1144.0;1144.0;1056.0;1856.0;1492.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C])[C]([C][C][O])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];169.0443:[C]1([C]C([C][O])([C]([C])[C][C]1[O])[O])[O];197.0788:C1(=[C])[C]([C]([C][C]([C])C1([C]([C])[O])[O])[O])[O];211.0945:[C]([C])([C])C1([C]=C([C]([C][O])[O])[C]([C][C]1)[O])[O] 354.240624188 CNP0175561 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H15]+;169.0443:[C8H11O4-2H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H15O4]+ UHFFFAOYSA FDXPHMAKJTXNBV 142.90228014783048 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0175561 0.9016203155233087
0.7098409810600086 InChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23) 696.0;1256.0;796.0;796.0;796.0;796.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C][C])[C][C][C][C][C];169.0443:[C]([C])[C][C]1[C]([C]C(=O)O1)C(=O)[O];197.0788:[C]([C])[C][C][C][C]1[C]([C]C(=O)O1)C(=O)[O];211.0945:[C]([C])[C][C][C][C][C]1[C]([C]C(=O)O1)C(=O)[O] 354.240624188 CNP0124147 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA GITAQGNGLWXMTE 139.51705187184308 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0124147 0.7052507230765823
0.7086363276952786 InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25) 348.0;796.0;696.0;896.0;348.0;1156.0;1244.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C]=[C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C]1[C][C]([C][C]1[O])[O];111.117:[C]([C])[C][C][C][C]=[C][C];135.1171:[C]([C])[C][C][C][C]=[C][C][C][C];197.0788:[C]([C][C]C(=O)[O])[C]([C]=[C][C][C][C][O])[O];211.0945:[C]([C][C]C(=O)[O])[C][C]=[C][C][C]([C][C][O])[O] 354.240624188 CNP0345908 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA RZCPXIZGLPAGEV 139.28028097461532 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0345908 0.980603081836116
0.702144923986726 InChI=1S/C20H34O5/c1-5-12(2)11-24-16-9-15(10-21)8-6-7-13(3)18(22)19-17(16)14(4)20(23)25-19/h7,12,14-19,21-22H,5-6,8-11H2,1-4H3 348.0;796.0;1244.0;1144.0;1256.0;1244.0;1056.0;1044.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C][C][C])=[C][C];103.075:[C]([C][C]O[C])[C][O];111.117:[C]([C][C][C]([C])[C])=[C][C];169.0443:[C]1([C])[C]([C]O[C])[C]([C][O])OC1=O;197.0788:C([C])(=[C])[C]([C]1[C]([C]([C])C(=O)O1)[C][O])[O];211.0945:C([C])(=[C])[C]([C]1[C]([C]([C])C(=O)O1)[C]O[C])[O] 354.240624188 CNP0109165 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;169.0443:[C8H11O4-2H]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA IWFZPNVCTDXDMP 138.00441562999293 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0109165 0.8816989881275796
0.6885758355211765 InChI=1S/C20H34O5/c1-14(2)17(8-7-16(4)21)10-11-20(5,25)13-18(22)12-15(3)6-9-19(23)24/h10-12,14,17-18,22,25H,6-9,13H2,1-5H3,(H,23,24) 696.0;696.0;696.0;1060.0;696.0;1291.0;1160.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C]C([C])=[C];83.0864:[C]=[C][C][C]([C])[C];103.075:[C]([C]C([C])([C])[O])[O];111.117:[C]([C])[C]([C]=[C])[C]([C])[C];135.1171:[C]([C][C][C])[C]([C]=[C])[C]([C])[C];197.0788:[C]([C][C]=[C][C]([C]C([C])([C])[O])[O])C(=O)[O];211.0945:[C]([C][C]=[C][C]([C]C([C])([C]=[C])[O])[O])C(=O)[O] 354.240624188 CNP0383935 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H17-2H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA UUPXPGYKZYACRW 135.33745321191066 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0383935 0.9017193165223623
0.6814481598511928 InChI=1S/C20H34O5/c1-11(2)9-15(21)25-14-10-13(5)16(22)18(23)19(6)7-8-20(24,12(3)4)17(14)19/h11-12,14,16-18,22-24H,5,7-10H2,1-4,6H3 348.0;1156.0;1056.0;460.0;1244.0;1044.0;1044.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C])([C])[C]C(=O)[O];169.0443:C(=[C])([C][C]OC([C])=O)[C]([C][O])[O];197.0788:C1(=[C])[C][C]([C][C]([C])[C]([C]1[O])[O])O[C]=O;211.0945:C1(=[C])[C][C]([C][C]([C])[C]([C]1[O])[O])OC([C])=O 354.240624188 CNP0204264 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;169.0443:[C8H11O4-2H]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA BABPDNOTIHMCNF 133.9365305789432 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0204264 0.7974472749870105
0.672261172311121 InChI=1S/C20H34O5/c1-14(17(21)23-6)15-8-12-19(4,25-24-15)13-9-16-18(2,3)10-7-11-20(16,5)22/h9,14-15,22H,7-8,10-13H2,1-6H3 696.0;1044.0;796.0;896.0;1056.0;708.0;1160.0;1044.0 2 57.0701:[C]([C])([C])[C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]1[C][C]OO[C]1[C];111.117:[C]([C][C][C][C])[C]([C])[C];135.1171:[C]1[C][C][C]([C])C(=[C])C1([C])[C];197.0788:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C];211.0945:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C]=[C] 354.240624188 CNP0436260 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H15]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA YPJYPALXYRADAE 132.13085655986904 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0436260 0.772109989916295
0.6526217192291555 InChI=1S/C21H30N4O/c1-14(2)11-18-16-5-4-6-17-20(16)15(13-22-17)12-19(23-18)21(26)25-9-7-24(3)8-10-25/h4-6,13-14,18-19,22-23H,7-12H2,1-3H3 348.0;2141.0;2241.0;1058.0;753.0;753.0 2 57.0701:[C]([C])([C])[C];83.0864:[C]([C])([C])[C][C][c];135.1171:[c]([c][c])c([C][C][C]([C])[C])[c];169.0443:[c]1[c][c]c2c(c([C][C][C]=O)[c]n2)[c]1;197.0788:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]c13)[c]n2;211.0945:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]([C])c13)[c]n2 354.24196158 CNP0220563 C21H30N4O 57.0701:[C4H9]+;83.0864:[C6H10]+H+;135.1171:[C10H13+H]+H+;169.0443:[C11H8NO-H]+;197.0788:[C12H10N2O-H]+;211.0945:[C13H12N2O-H]+ UHFFFAOYSA BYMXISHXKNUNFZ 128.27078272998182 57.0701_617.6;83.0864_499.5;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 6 13 1177 1177_CNP0220563 0.5325452688681476
0.6236576864001159 InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3 696.0;1144.0;796.0;1508.0;1044.0;1056.0;1244.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C](=[C][C]=[C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]([C][C][C][C])[C]([C])[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];197.0788:[C](=[C]C(=[C])[C][O])[C]C([C])([C]([C][O])[O])[O];211.0945:[C](=[C]C(=[C])[C]([C])[O])[C]C([C])([C]([C][O])[O])[O] 354.240624188 CNP0256357 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H15]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA VJXXTZUXTRIHAZ 122.5779915578062 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0256357 0.8438841072396491
0.5871222008781554 InChI=1S/C20H34O5/c1-18(2)6-5-7-19(3)10-8-12(21)14-16(23)25-17(24)20(14,4)11(10)9-13(22)15(18)19/h10-17,21-24H,5-9H2,1-4H3 696.0;1244.0;796.0;1604.0;1144.0;1156.0;1244.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C][O])([C][O])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];169.0443:[C]1[C][C]([C]2[C]([O])O[C]([C]2[C]1)[O])[O];211.0945:[C]1[C][C][C]2[C]([O])O[C](C2([C])[C]1[C][C][O])[O] 354.240624188 CNP0018503 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+;169.0443:[C8H11O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA SXRHSSLWAAMTJK 115.39705474979256 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;211.0945_390.5 8 13 1177 1177_CNP0018503 0.6139857174801951
0.5686579279017158 InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3 1060.0;796.0;696.0;696.0;1256.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C][C])=C([C])[C];103.075:[C]([C])(C([C])([C])[O])[O];111.117:[C]([C][C][C][C])=C([C])[C];197.0788:[C]([C][C]1[C][C]OC([C]1)=O)C([C])([C][O])[O];211.0945:[C]([C][C]1[C][C]([C]([C])[O])OC([C]1)=O)[C]([C])[O] 354.240624188 CNP0302513 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FZQSMOGFOFEWKN 111.76795893909012 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0302513 0.9469499357191495
0.5676844834585089 InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25) 348.0;696.0;708.0;796.0;708.0;908.0;712.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C][C])=[C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C][C])[C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C][C];135.1171:[C]([C])[C][C][C][C][C][C][C]=[C];211.0945:[C]([C])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O] 354.240624188 CNP0313621 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;135.1171:[C10H17-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA WRFBDEURXXFJRY 111.57663144109974 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0313621 0.7850727064802648
0.5172370257221414 InChI=1S/C20H34O5/c1-14-8-7-10-18(3,4)20(14,22)13-12-19(5)11-9-16(24-25-19)15(2)17(21)23-6/h15-16,22H,1,7-13H2,2-6H3 696.0;796.0;796.0;896.0;696.0;708.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]1[C][C]OO[C]1[C];111.117:[C]([C][C][C]([C])[C])[C]=[C];135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C];211.0945:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C][C][C][O] 354.240624188 CNP0255906 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H15]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA OHYYIYQJXHASNH 101.66133947345776 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0255906 0.643983309154066
0.5137763096112277 InChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3 1504.0;1516.0;1404.0;1504.0;1416.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])(C([C])([C])[O])[O];111.117:[C]([C][C][C])[C][C]([C])[C];197.0788:[C]1[C][C]O[C]1[C]([C][C]2C([C])([C][O])O2)[O];211.0945:[C]1[C][C]O[C]1[C]([C][C]2C([C])([C]([C])[O])O2)[O] 354.240624188 CNP0077723 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FWUKIAFAAFHKRT 100.98114641326129 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0077723 0.5812577712596688
0.5063572048467324 InChI=1S/C20H34O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,14-17,21-22,24H,5,7-12H2,1-4H3 1060.0;796.0;696.0;696.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C][C])=C([C])[C];103.075:[C]([C])C([C])([C][O])[O];197.0788:[C]1[C][C]([C][C][O])[C]C(=O)OC1([C])[C][O];211.0945:[C]1[C][C]([C][C]([C]([C])[O])[O])[C]C(=O)O[C]1[C] 354.240624188 CNP0274877 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA JYRNLNBXLZDLIM 99.52294429209746 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;197.0788_472.3;211.0945_390.5 6 13 1177 1177_CNP0274877 0.952529031109339
0.5058760530143378 InChI=1S/C20H34O5/c1-14(2)5-8-17(23)16(4)7-9-18(24)20(13-22)19(25-20)10-6-15(3)11-12-21/h5,7,11,17-19,21-24H,6,8-10,12-13H2,1-4H3 448.0;708.0;808.0;896.0;1172.0;708.0;1160.0 2 57.0701:C([C])([C])=[C];67.0541:[C][C]=C([C])[C];83.0864:[C][C]C([C])=[C][C];103.075:[C]([C])[C]1[C]([C][O])O1;111.117:[C]([C]=C([C])[C])[C][C][C];135.1171:[C]([C]=C([C])[C])[C]C([C])=[C][C];211.0945:[C]([C])[C](C([C])=[C][C][C](C1([C][O])[C]O1)[O])[O] 354.240624188 CNP0167574 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA AQSPUIOEGRVAJI 99.42837538589232 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0167574 0.8773197883135995
0.5017665787543477 InChI=1S/C20H34O5/c1-10(2)12-7-6-11(3)14-15(12)18-19(4,23)9-8-13(21)20(5,24)17(22)16(14)25-18/h10,12-18,21-24H,3,6-9H2,1-2,4-5H3 696.0;1044.0;796.0;696.0;696.0;796.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C]=[C])[C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C][C][C]([C]([C])[O])[O];111.117:[C]([C][C]=[C])[C][C]([C])[C];135.1171:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];211.0945:[C](=[C])[C]1[C][C]([C]([C])[O])O[C]1[C]([C]([C])[O])[O] 354.240624188 CNP0140375 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H12-H]+;103.075:[C5H10O2]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA ZBHQGPTZWGGKBC 98.62067091574342 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0140375 0.6932592218441037
0.4890950090396688 InChI=1S/C21H30N4O/c1-24(2)19-10-8-17(9-11-19)20-22-23-21(26-20)18-12-13-25(15-18)14-16-6-4-3-5-7-16/h8-11,16,18H,3-7,12-15H2,1-2H3 696.0;1201.0;348.0;1861.0;1158.0;1115.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]1[C][C][C][C][C]1;159.033:[c]1[c]c([c][c]c1[N][C])-c(n[n])o;169.0443:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;197.0788:[c]1[c]c([c][c][c]1)-c2nnc([C]([C][C])[C])o2 354.24196158 CNP0188144 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;159.033:[C8H7N3O-2H]+;169.0443:[C10H7N2O-2H]+;197.0788:[C12H11N2O-2H]+ UHFFFAOYSA QOYXDWGHTCQSSH 96.13011303538477 57.0701_617.6;67.0541_363.3;83.0864_499.5;159.033_472.3;169.0443_499.5;197.0788_472.3 6 13 1177 1177_CNP0188144 0.4717456548725764
0.4596326007163072 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;808.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C]=[C];211.0945:[C]([C][C][C][C]([C][C][O])[C]=O)[C][C]C(=O)[O] 354.240624188 CNP0260229 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA GMVPRGQOIOIIMI 90.33936769946231 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0260229 0.9147555708863373
0.4495427706606884 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C][C][C][C]([C][C][O])[C]=O)[C][C]C(=O)[O] 354.240624188 CNP0081824 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA CDUVSQMTLOYKTR 88.35624277316442 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0081824 0.5752043871564578
0.4495427706606884 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C][C][C][C]([C][C]=O)[C][O])[C][C]C(=O)[O] 354.240624188 CNP0115850 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA WTCAXDJXNVRHRC 88.35624277316442 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0115850 0.572445786423851
0.4373940314037148 InChI=1S/C20H34O5/c1-18(2)15-6-9-20(12-25-20)16(19(15,3)8-7-17(18)24)5-4-13(10-21)14(23)11-22/h4,14-17,21-24H,5-12H2,1-3H3 1256.0;1156.0;1056.0;896.0;1392.0;1156.0;1592.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C][C]=[C][C]([C][O])[O];111.117:[C][C][C]([C]([C])[C])[C][C];135.1171:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];211.0945:[C]([C]=C([C][O])[C]([C][O])[O])[C]([C][C])[C]1[C]O1 354.2406241879999 CNP0358417 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA HRMHMCUCLIJENU 85.96844560405538 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0358417 0.8732648530863681
0.4158924362140899 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25) 348.0;696.0;796.0;896.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C])[C][C];83.0864:[C]([C]=[C][C])[C][C];103.075:[C]1[C][C]([C][C]1[O])[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C]=[C][C][C]([C][C][O])[C][O])[C][C]C(=O)[O] 354.240624188 CNP0212610 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA VKTIONYPMSCHQI 81.7423734957381 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0212610 0.9001964889850781
0.3705037128317844 InChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3 696.0;796.0;696.0;1144.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:C(=[C])([C])[C][C];83.0864:C(=[C])([C])[C]([C])[C];103.075:[C]([C])[C]O[C]O[C];111.117:[C]([C])C1=[C][C][C][C][C]1;135.1171:[C]1[C]=C([C])[C][C][C]1C(=[C])[C] 354.2406241879999 CNP0245889 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H15]+ UHFFFAOYSA GURCFOSKFBVVCE 72.82136013712713 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0245889 0.6261159778624756
0.3397019683719682 InChI=1S/C20H34O5/c1-10(2)12-9-15(22)20(5,24)17-14-8-11(3)13(21)6-7-19(4,23)18(25-14)16(12)17/h8,10,12-18,21-24H,6-7,9H2,1-5H3 696.0;1056.0;1156.0;696.0;1244.0 2 57.0701:[C]([C])([C])[C];67.0541:C([C])(=[C])[C][C];83.0864:[C]([C])([C])[C][C][C];103.075:[C]([C][C][O])[C]([C])[O];211.0945:[C]1[C][C](C([C])([C]2[C]O[C]([C]12)[C]([C])[O])[O])[O] 354.240624188 CNP0017999 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H9+H]+H+;103.075:[C5H10O2]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA COISFBTUATWUHU 66.76737242127822 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;211.0945_390.5 5 13 1177 1177_CNP0017999 0.755214994680464
0.3309318656804511 InChI=1S/C20H34O5/c1-13(14(22)12-21)6-7-16-18(2)9-5-10-19(3,17(23)24)15(18)8-11-20(16,4)25/h14-16,21-22,25H,1,5-12H2,2-4H3,(H,23,24) 896.0;1044.0;1392.0;448.0;1244.0;1144.0 2 57.0701:[C][C][C]=[C];67.0541:[C]([C][C]=[C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:C(=[C])([C])[C]([C][O])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 354.240624188 CNP0216809 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA CNCXIENRSPUXDN 65.0436358312794 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0216809 0.7231589828639258
0.3237961376171002 InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-19(5)13(2)7-9-20(25)15(19)11-14(21)17(24)18(20,3)4/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23) 696.0;796.0;1044.0;696.0;1044.0;1144.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C][O])([C]([C])[C])[O];111.117:[C]([C])[C]([C])[C]([C])[C][C];135.1171:[C]([C]C([C])=[C])[C]([C])[C]([C])[C] 354.240624188 CNP0122119 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H10O2]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+ UHFFFAOYSA BUMAUDJEGAOISB 63.64113052527239 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0122119 0.8440446846326807
0.3207727023307832 InChI=1S/C20H34O5/c1-5-16(11-10-15(4)21)9-8-12-20(7-3)14-17(6-2)18(24-25-20)13-19(22)23/h10-11,16-18H,5-9,12-14H2,1-4H3,(H,22,23) 696.0;796.0;696.0;1156.0;696.0;1291.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C]=[C];83.0864:[C]([C])[C]([C])[C]=[C];103.075:[C]([C])[C]([C][C])O[O];111.117:[C]([C])[C]([C][C][C])[C]=[C];135.1171:[C]([C])[C]([C][C][C])[C]=[C][C][C] 354.240624188 CNP0017567 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H17-2H]+ UHFFFAOYSA VIKYMDHMJZRUGH 63.0468836602318 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0017567 0.6164047835663979
0.3188052721892866 InChI=1S/C20H34O5/c1-11-5-7-13(9-15-12(2)6-8-14(11)15)20(3,4)25-19-18(23)17(22)16(21)10-24-19/h12-19,21-23H,1,5-10H2,2-4H3 696.0;1044.0;696.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]1[C][C][C][C]1;83.0864:[C]1[C][C]([C])[C][C]1;103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C]([C])[C]([C][C])[C]1;135.1171:[C]1[C][C]([C])[C]([C])[C]1C(=[C])[C] 354.2406241879999 CNP0360850 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA QJFUYSHUUFYZLS 62.66019134402386 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0360850 0.5424820442590592
0.31636038452575 InChI=1S/C20H34O5/c1-7-20(6)9-8-13(10-14(20)12(2)3)19(4,5)25-18-17(23)16(22)15(21)11-24-18/h7,13-18,21-23H,1-2,8-11H2,3-6H3 1144.0;796.0;696.0;1144.0;1144.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C](=[C])[C]([C])[C][C];103.075:[C]([C])([C])O[C]O[C];111.117:[C][C][C][C][C]C(=[C])[C];135.1171:[C](=[C])C([C])([C])[C]([C])C(=[C])[C] 354.2406241879999 CNP0411548 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JXZZCLSBCDSPIJ 62.17965622689792 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0411548 0.5508354197016609
0.3133028865077405 InChI=1S/C20H34O5/c1-3-5-7-9-17(21)15-18(22)10-13-24-20(12-8-6-4-2)16-19(23)11-14-25-20/h3-6,18-19,22-23H,7-16H2,1-2H3 448.0;1168.0;896.0;1256.0 2 57.0701:[C]([C])=[C][C];83.0864:[C]([C])=[C][C][C][C];103.075:[C]([C])C([C][C][O])=O;211.0945:[C]([C])=[C][C][C][C](O[C][C][C]([C][C]=O)[O])[O] 354.240624188 CNP0073215 C20H34O5 57.0701:[C4H7+H]+H+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA SRMFPPPFRLKNNH 61.57871443717527 57.0701_617.6;83.0864_499.5;103.075_999.0;211.0945_390.5 4 13 1177 1177_CNP0073215 0.6663736438984473
0.3087184812674375 InChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h13-18,21-23H,1,5-11H2,2-4H3 1144.0;796.0;1044.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])[C]=[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C][C][C]C1([C])[C];135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.2406241879999 CNP0220007 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JTAFQMVMOSJGMB 60.67766375007943 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0220007 0.5458351435374461
0.308523478656372 InChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h6,13-18,21-23H,5,7-11H2,1-4H3 1144.0;796.0;1056.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C][C][C]C1([C])[C];135.1171:[C]=1[C][C]C([C])([C])[C]([C])C1[C] 354.2406241879999 CNP0284923 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA WCTJDTMLKUKOFI 60.63933658930809 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0284923 0.6220929671567147
0.3052534645391008 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25) 348.0;796.0;696.0;448.0;696.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]=[C][C];83.0864:[C][C][C][C][C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C][C][C][C])[C]=[C][C] 354.240624188 CNP0042618 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+ UHFFFAOYSA PBCZCSXKHMNACJ 59.99662541681464 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0042618 0.692905248770247
0.3047113412483745 InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24) 348.0;696.0;696.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C]=[C][C] 354.240624188 CNP0018621 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+ UHFFFAOYSA GOHNIXDAQODZKP 59.89007275883728 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0018621 0.6692125296254194
0.3047113412483745 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25) 348.0;696.0;696.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C])[C][C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C]=[C][C] 354.240624188 CNP0239882 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+ UHFFFAOYSA WPLPEZUSILBTGP 59.89007275883728 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0239882 0.7054088957554643
0.3041037919075264 InChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24) 1156.0;1144.0;1392.0;708.0;1244.0;1144.0 2 57.0701:[C]([C])[C][C];67.0541:[C][C][C][C][C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C][O])([C]([C])[C])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 354.2406241879999 CNP0186685 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA HCDXIYYTHGLFFA 59.77066081283321 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0186685 0.5904217305644288
0.2999130449216307 InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17(24)20(19,5)25/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23) 696.0;796.0;1044.0;1256.0;1044.0;1144.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])[C]([C]([C])[O])[O];111.117:[C]([C])[C]([C])[C]([C])[C][C];135.1171:[C]([C]C([C])=[C])[C]([C])[C]([C])[C] 354.2406241879999 CNP0241540 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+ UHFFFAOYSA CEDNNIXKNUOVGD 58.94698243948842 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0241540 0.8336090259010085
0.2822218211892864 InChI=1S/C20H34O5/c1-16-17(2)20(23,25-19(16)22)15-13-11-9-7-5-4-6-8-10-12-14-18(21)24-3/h23H,4-15H2,1-3H3 696.0;1451.0;796.0;448.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:C([C])(=[C][C])[C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C]C(=O)O[C];111.117:[C]([C][C])[C][C][C][C][C] 354.2406241879999 CNP0327278 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H16-H]+ UHFFFAOYSA WEYHQMXMAXDFSN 55.46982706948421 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0327278 0.7923409034453422
0.2820882440232342 InChI=1S/C20H34O5/c1-17(2)8-11(22)9-18(3)13(17)6-7-19-14(18)5-4-12(15(19)23)20(25,10-21)16(19)24/h11-16,21-25H,4-10H2,1-3H3 696.0;1056.0;1056.0;1492.0;1392.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C][C]([C])[C];83.0864:[C]([C][C]([C])[C])[C];103.075:[C][C][C][C]([C][O])[O];111.117:C([C])([C])([C])[C][C]([C])[C];135.1171:[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1 354.240624188 CNP0112848 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA NRWKBRMHNDCVTG 55.44357289016484 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0112848 0.5388332500714639
0.2745242086479465 InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25) 348.0;696.0;708.0;696.0;896.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C][C]([C][O])[O];111.117:[C]([C]=[C][C][C])[C]=[C][C] 354.240624188 CNP0083475 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA YCFPVUKKIWMCJK 53.95688510519281 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0083475 0.8011163727424391
0.2671254349750049 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25) 348.0;696.0;708.0;896.0;808.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C]=[C] 354.240624188 CNP0256562 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H13+H]+H+ UHFFFAOYSA PRMWQIVYOYCJQC 52.50267899726376 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0256562 0.7492416364724304
0.2635991870062721 InChI=1S/C20H34O5/c1-13-4-5-14-17(2,12-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-11-24-16(19)23/h13-16,21-23H,4-12H2,1-3H3 696.0;1592.0;696.0;1392.0;1504.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O];111.117:[C]([C][C][C])[C][C]([C])[C];135.1171:[C]1[C][C]([C])[C]C([C])([C][C])[C]1 354.240624188 CNP0250432 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;103.075:[C5H10O2]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA PZPXCEHEWWBOLN 51.80960585286455 57.0701_617.6;67.0541_363.3;103.075_999.0;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0250432 0.48050274122431363
0.2342813206404541 InChI=1S/C20H34O5/c1-18-8-7-17(24)19(2,10-21)16(18)6-3-13-9-14(4-5-15(13)18)20(25,11-22)12-23/h3,14-17,21-25H,4-12H2,1-2H3 1144.0;1392.0;1392.0;696.0;1392.0 2 57.0701:[C][C][C][C];67.0541:[C][C]=[C][C][C];83.0864:[C]([C])[C]([C])[C][C];103.075:[C]([C])([C]([C])[C][O])[O];135.1171:[C]1[C]=[C][C]([C])C([C])([C][C])[C]1 354.240624188 CNP0209090 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA ZXLKZAPTNGSJET 46.04726979215491 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0209090 0.7100023614896913
0.2342563812324931 InChI=1S/C21H30N4O/c1-14(2)20-10-18(11-21-25-24-16(4)26-21)15(3)9-19(20)13-23-12-17-5-7-22-8-6-17/h5-9,14,18-20,23H,10-13H2,1-4H3 696.0;1001.0;1001.0;1144.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])=[C][C][C];83.0864:[C]([C])([C])[C][C][C];111.117:[C]([C])([C])[C][C][C]=[C][C];135.1171:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1 354.24196158 CNP0015790 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H11]+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA MKZSWWNXODCULS 46.04236802856703 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0015790 0.38780995586945766
0.2342563812324931 InChI=1S/C21H30N4O/c1-14(2)20-9-18(10-21-25-24-16(4)26-21)15(3)8-19(20)13-23-12-17-6-5-7-22-11-17/h5-8,11,14,18-20,23H,9-10,12-13H2,1-4H3 696.0;1001.0;1001.0;1144.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])=[C][C][C];83.0864:[C]([C])([C])[C][C][C];111.117:[C]([C])([C])[C][C][C]=[C][C];135.1171:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1 354.24196158 CNP0056880 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H11]+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA LGUDFBPLFTXUMY 46.04236802856703 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0056880 0.3869432022448704
0.2318177644872741 InChI=1S/C20H34O5/c1-12-16(22)6-5-13(11-21)9-18(24)20(4)8-7-14(19(2,3)25)15(20)10-17(12)23/h9,14-18,21-25H,1,5-8,10-11H2,2-4H3 1256.0;1056.0;1056.0;1060.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C]C(=[C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C][C][C][O])[C][O];135.1171:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C] 354.240624188 CNP0285361 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;135.1171:[C10H15]+ UHFFFAOYSA COVRWLXLMRYMHF 45.56306544106329 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0285361 0.7212990527706397
0.2315185226695255 InChI=1S/C20H34O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,14-17,21,23-24H,5,7-12H2,1-4H3 1256.0;1044.0;1056.0;696.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C]=[C][C])[C];83.0864:[C]([C])[C]([C])[C][C];103.075:[C]([C][C][O])[C]([C])[O];111.117:[C]([C]=[C][C])[C]([C])[C][C] 354.240624188 CNP0424568 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H13+H]+H+ UHFFFAOYSA HMIGUDSITFEJTO 45.50425038625099 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0424568 0.8514746016753183
0.2313879029497611 InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-7-13-8-20(12,16(24)9-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;1392.0;696.0;1392.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C][C][C];83.0864:[C][C][C][C][C][C];103.075:[C]([C])([C]([C])[C][O])[O];135.1171:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1 354.240624188 CNP0071412 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA VEELXDNFXXZEBF 45.47857748386285 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0071412 0.5202675112095165
0.2299749757358896 InChI=1S/C23H32NO2/c1-17(2)13-21-20-15-23(26-16-18-9-7-6-8-10-18)22(25-5)14-19(20)11-12-24(21,3)4/h6-10,14-15,17,21H,11-13,16H2,1-5H3/q+1 348.0;1324.0;2141.0;1834.0;1684.0 2 57.0701:[C]([C])([C])[C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])([C])[C][C][c];135.1171:[C][C][c]c([c])[C][C][C]([C])[C];159.033:[c]1[c][c][c]c([c]1)[C]O[c]c([c])[O] 354.24275568409 CNP0064914 C23H32NO2+ 57.0701:[C4H9]+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;135.1171:[C10H15]+;159.033:[C10H8O2-H]+ UHFFFAOYSA QGKWILCMJYQDDS 45.200871005019536 57.0701_617.6;67.0541_363.3;83.0864_499.5;135.1171_381.4;159.033_472.3 5 13 1177 1177_CNP0064914 0.3796636962209265
0.2299749757358896 InChI=1S/C23H31NO2/c1-5-25-23-15-20-19(11-12-24(4)21(20)13-17(2)3)14-22(23)26-16-18-9-7-6-8-10-18/h6-10,14-15,17,21H,5,11-13,16H2,1-4H3/p+1 348.0;1324.0;2141.0;1834.0;1684.0 2 57.0701:[C]([C])([C])[C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])([C])[C][C][c];135.1171:[C][C][c]c([c])[C][C][C]([C])[C];159.033:[c]1[c][c][c]c([c]1)[C]Oc([c])[c][O] 354.24275568409 CNP0309009 C23H32NO2+ 57.0701:[C4H9]+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;135.1171:[C10H15]+;159.033:[C10H8O2-H]+ UHFFFAOYSA KQYDZTUSKUWWMV 45.200871005019536 57.0701_617.6;67.0541_363.3;83.0864_499.5;135.1171_381.4;159.033_472.3 5 13 1177 1177_CNP0309009 0.3795734462063084
0.2286191840076003 InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,12,16,18-19,21H,7-8,11,13-15H2,1-3H3/p+1 696.0;1324.0;1404.0;1060.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C]C([C])([C])C(=[C])[C]1[C] 354.24275568409 CNP0040014 C23H32NO2+ 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA OFXZQIJQJISEJF 44.93439432935525 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0040014 0.4489332275431008
0.2286191840076003 InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18-19,21,24H,7-8,11,13-14H2,1-3H3/p+1 696.0;1324.0;1404.0;1060.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C]C([C])([C])C(=[C])[C]1[C] 354.24275568409 CNP0044799 C23H32NO2+ 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JFWJNPMZQASWPB 44.93439432935525 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0044799 0.4371690573535304
0.216546793306057 InChI=1S/C20H34O5/c1-13-7-8-18(2)14(10-21)5-4-6-15(18)19(13,3)9-16(23)20(12-25-20)17(24)11-22/h5,13,15-17,21-24H,4,6-12H2,1-3H3 696.0;1056.0;1044.0;1392.0;1056.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];111.117:[C]([C][C][C])[C]([C])[C][C];135.1171:[C]=1[C][C][C]C([C])([C][C])C1[C] 354.2406241879999 CNP0269732 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H11]+;111.117:[C8H14]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA DUKXUMCPEQZDSD 42.56160323294771 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0269732 0.7915253339011387
0.2156098634791019 InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,18-21H,1,7-8,11-15H2,2-3H3/p+1 1508.0;796.0;1404.0;1508.0;796.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C]([C])[C]1;135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.24275568409 CNP0031650 C23H32NO2+ 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA GZTKHMWCEUGWEE 42.37745256997477 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0031650 0.4300470726086544
0.2156098634791019 InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/p+1 1508.0;796.0;1404.0;1508.0;796.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C]([C])[C]1;135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.24275568409 CNP0056442 C23H32NO2+ 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA YMDKUNNJPAGDDL 42.37745256997477 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0056442 0.4213069007656308
0.2096952142006367 InChI=1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3 1492.0;1492.0;1156.0;1156.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C][C][C][C][C];83.0864:[C]1[C][C][C]([C])[C]1;111.117:[C]1[C][C]C([C])([C][C])[C]1;135.1171:[C]1[C][C]2[C][C][C][C]C2([C])[C]1 354.237036704 CNP0144673 C21H32F2O2 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H9+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H15]+ UHFFFAOYSA BUIQHUBDLNDWCY 41.21494652678305 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0144673 0.4589903252620623
0.2037225289040062 InChI=1S/C20H34O5/c1-5-17(22)13-18(23)11-9-7-6-8-10-14(2)20(25)16(4)19(24)12-15(3)21/h6-11,14-16,18-21,23-25H,5,12-13H2,1-4H3 896.0;960.0;896.0;448.0 2 57.0701:[C](=[C])[C][C];67.0541:[C]([C])=[C][C][C];83.0864:[C]=[C][C]=[C][C][C];103.075:[C]([C])C([C][C][O])=O 354.240624188 CNP0352252 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA PKZWOSPCXISENT 40.04103368351521 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0352252 0.6073258072968647
0.2000032398628863 InChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23) 1144.0;1156.0;1056.0;1492.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]1[C][C][C]C([C])([C])[C]1 354.240624188 CNP0291925 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA DDJDLXLOVVZKAD 39.31001891271201 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0291925 0.5086214357237
0.2000032398628863 InChI=1S/C20H34O5/c1-17(2,24)14-5-9-19-8-4-13(20(25,11-19)12-21)10-15(19)18(14,3)7-6-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23) 1144.0;1156.0;1056.0;1492.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]1[C][C][C][C]C1([C])[C] 354.240624188 CNP0328354 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA XDRGGLWZWWTJOH 39.31001891271201 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0328354 0.5118593872291954
0.1976745768899541 InChI=1S/C20H34O5/c1-14-10-18(25)20(13-24)16(12-23)4-3-5-17(20)19(14,2)8-6-15(11-22)7-9-21/h4,7,14,17-18,21-25H,3,5-6,8-13H2,1-2H3 1144.0;1056.0;1044.0;448.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.2406241879999 CNP0075656 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA UXWUHCKONOUMLQ 38.85232739946426 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0075656 0.746554517251127
0.1889725941035324 InChI=1S/C20H34O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;696.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O];111.117:[C][C][C]1[C][C][C][C]1[C] 354.240624188 CNP0305088 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA SOPHJADXFALVLH 37.14197956636495 57.0701_617.6;67.0541_363.3;103.075_999.0;111.117_581.2 4 13 1177 1177_CNP0305088 0.5042172608194914
0.1827640497620834 InChI=1S/C20H34O5/c1-16(2)14(21)7-13-18(4,24)12-6-5-11-8-19(12,10-17(11,3)23)9-15(22)20(13,16)25/h11-15,21-25H,5-10H2,1-4H3 1256.0;1156.0;1492.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];103.075:C([C])([C])([C][O])[C][O];135.1171:[C]1[C][C]2[C]C([C])([C][C]2[C])[C]1 354.240624188 CNP0147475 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;103.075:[C5H9O2+H]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA YNIUAILTDFXIBZ 35.9217093564919 57.0701_617.6;67.0541_363.3;103.075_999.0;135.1171_381.4 4 13 1177 1177_CNP0147475 0.5004044457309977
0.1706639221551777 InChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3 696.0;708.0;448.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.2406241879999 CNP0285891 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA CUHIPCIJVLBOAS 33.54346665702474 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0285891 0.8830136593738802
0.1701098971382705 InChI=1S/C20H34O5/c1-14-9-19-11-18(2,25-13-19)17(24)4-3-16(19)20(14,12-23)7-5-15(10-22)6-8-21/h6,14,16-17,21-24H,3-5,7-13H2,1-2H3 1492.0;1404.0;448.0 2 67.0541:[C]([C])[C][C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.240624188 CNP0119362 C20H34O5 67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA PZJHKWPDHIXZDA 33.434574751535266 67.0541_363.3;83.0864_499.5;103.075_999.0 3 13 1177 1177_CNP0119362 0.7454609971123024
0.161843138565635 InChI=1S/C20H34O5/c1-7-18(4,22)11-8-14-19(5,16-10-13-20(14,6)24-16)12-9-15(21)17(2,3)25-23/h7,14,16,22-23H,1,8-13H2,2-6H3 1144.0;708.0;808.0;1191.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C](=[C])[C]([C])[C][C];103.075:[C]([C])C([C])([C])O[O] 354.2406241879999 CNP0248421 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA NFIODVWANULQDK 31.80976889309062 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0248421 0.582739143719106
0.1606781707235034 InChI=1S/C20H34O5/c1-15(17(22)9-12-19(2,3)24)6-5-11-20(4)18(23)8-7-16(10-13-21)14-25-20/h9-10,12,15,18,21,23-24H,5-8,11,13-14H2,1-4H3 696.0;708.0;1268.0;1144.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C][C]C(=[C][C])[C];103.075:C([C])([C])([C][O])O[C] 354.240624188 CNP0270237 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA IOVYOEUUUASOTO 31.580798062726625 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0270237 0.8135851190400655
0.1434207787835281 InChI=1S/C20H34O5/c1-13(2)18(23)9-7-16(4)11-19(24)14(3)5-6-15(22)17(19,12-21)8-10-20(16,18)25/h13,15,21-25H,3,5-12H2,1-2,4H3 1256.0;1156.0;1056.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0017768 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA MYPYURLVVROASX 28.188910991249244 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0017768 0.5580836851080467
0.1352835507148672 InChI=1S/C20H34O5/c1-18(11-22)8-13(23)9-19(2)14-6-16(24)20(3,17(25)10-21)7-12(14)4-5-15(18)19/h7,13-17,21-25H,4-6,8-11H2,1-3H3 1256.0;1392.0;696.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C]=[C])[C];103.075:[C]([C][C]([C])[C][O])[O] 354.240624188 CNP0197456 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H6]+H+;103.075:[C5H10O2]+H+ UHFFFAOYSA SIIIHYPTDANNMJ 26.589563953194247 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0197456 0.684836172989475
0.1332405492734238 InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-9-13-16(24)20(12,8-7-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;696.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0263284 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;103.075:[C5H10O2]+H+ UHFFFAOYSA GIQDPUUXQYRZEP 26.18801833144884 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0263284 0.4843273557832361
0.116048096669891 InChI=1S/C20H34O5/c1-17(10-21)15-8-14(23)13-7-12-9-19(13,5-6-20(12,25)11-22)18(15,2)4-3-16(17)24/h12-16,21-25H,3-11H2,1-2H3 1492.0;696.0 2 57.0701:[C]([C])[C][C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0372338 C20H34O5 57.0701:[C4H7+H]+H+;103.075:[C5H10O2]+H+ UHFFFAOYSA LTHPPVQPTRGONE 22.808894885928147 57.0701_617.6;103.075_999.0 2 13 1177 1177_CNP0372338 0.4778738171138455
0.0820758733310813 InChI=1S/C21H30N4O/c1-21(2)16(13-20(21)22)12-17-14-19(26-23-17)15-24-8-10-25(11-9-24)18-6-4-3-5-7-18/h3-7,14,16,20H,8-13,15,22H2,1-2H3 1144.0;1101.0;753.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]1[C][C]C1([C])[C] 354.24196158 CNP0004931 C21H30N4O 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H9+H]+H+ UHFFFAOYSA MXMUICPHSODABU 16.1317593411689 57.0701_617.6;67.0541_363.3;83.0864_499.5 3 13 1177 1177_CNP0004931 0.3219005505570185
0.0754847006980789 InChI=1S/C20H34O5/c1-14(22)6-5-7-15(13-21)8-9-17-16(19(2,3)25)10-11-20(17,4)12-18(23)24/h7,16-17,21,25H,5-6,8-13H2,1-4H3,(H,23,24) 1144.0;1144.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C] 354.240624188 CNP0414183 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+ UHFFFAOYSA RFCAZPGZLODABO 14.836284722668225 57.0701_617.6;67.0541_363.3;83.0864_499.5 3 13 1177 1177_CNP0414183 0.7978830621415935
0.0451380923650056 InChI=1S/C21H30N4O/c1-24-15-23-18-13-16(7-9-20(18)24)8-10-21(26)22-14-17-5-4-12-25-11-3-2-6-19(17)25/h7,9,13,15,17,19H,2-6,8,10-12,14H2,1H3,(H,22,26) 653.0;1158.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C][C] 354.24196158 CNP0102497 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+ UHFFFAOYSA UITRTFADCURFKT 8.871752606450546 57.0701_617.6;67.0541_363.3 2 13 1177 1177_CNP0102497 0.31274448983659026
1.0 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3 1044.0;1044.0;1044.0;796.0;1144.0;1144.0;796.0;796.0 2 81.07:[C]([C])[C][C][C]=[C];95.0855:[C]([C])[C][C][C][C]=[C];97.0655:[C]([C])[C][C]=[C][C][O];97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]=[C][C][O];183.1737:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][O];197.0783:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.261359632 CNP0258670 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H9O]+;97.1011:[C7H14-H]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H14O4-H]+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA YLCXJNOKPGBEPM 163.2295508139507 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3;240.2327_999.0 8 13 1178 1178_CNP0258670 0.8095392932490142
0.932792216333516 InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22) 796.0;796.0;842.0;696.0;942.0;942.0;1160.0;1042.0 2 81.07:[C]([C])[C]C([C])=[C];95.0855:[C]([C])([C])[C]C([C])=[C];97.0655:[C]([C])[C]([C]=[C][C])[O];97.1011:[C]([C])([C])[C]C([C])=[C];127.1114:[C]([C])C([C]=C([C])[C])([C])[O];183.1737:[C]([C])[C]([C]=C([C])[C][C]([C])[C][C][C])[O];197.0783:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;240.2327:[C]([C])[C][C]C([C][C])([C]=C([C])[C][C]([C])[C][C][C])[O] 340.261359632 CNP0353387 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H15O4-2H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA IVJFFFBKADEWIF 152.25925447486935 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3;240.2327_999.0 8 13 1178 1178_CNP0353387 0.8421571497756078
0.8841952019659635 InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) 796.0;796.0;708.0;696.0;808.0;708.0;808.0 2 81.07:[C][C][C][C]=[C][C];95.0855:[C]([C][C][C]=[C][C])[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C][C])[C][C][C][C];127.1114:[C]([C][C])[C][C][C][C][C]=O;183.1737:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C])[O];240.2327:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C][C][C][C][C])[O] 340.261359632 CNP0219652 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H22O]+H+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA OZNJPDLVWMTLKB 144.32678564875465 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0219652 0.9388261357516857
0.8221450618279876 InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2 808.0;796.0;708.0;708.0;808.0 2 97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C]=O;183.1737:[C]([C][C])[C][C][C][C][C][C][C][C][C]=O;240.2327:[C]([C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 340.26245679181994 CNP0029321 C20H36O4-2 97.0655:[C6H10O-H]+;97.1011:[C7H14-H]+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA JJOJFIHJIRWASH 134.19836914609016 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 5 13 1178 1178_CNP0029321 0.9639058668291184
0.8132335635048995 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3 1160.0;1160.0;796.0;796.0;796.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];197.0783:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.26135963199994 CNP0241978 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.1011:[C7H14-H]+;197.0783:[C10H14O4-H]+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA GRBBECUHXQCEBW 132.7437492777332 81.07_150.9;95.0855_165.1;97.1011_108.1;197.0783_224.3;240.2327_999.0 5 13 1178 1178_CNP0241978 0.8533782099634863
0.8069993095697066 InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C][C]=[C][C];95.0855:[C]([C])[C]([C]=[C][C])[C];97.0655:[C]([C])C([C][C])([C])[O];97.1011:[C]([C])[C]=[C][C][C][C];127.1114:[C]([C])[C][C]C([C][C])([C])[O];183.1737:[C]([C])[C]([C]=[C][C])[C][C][C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C][C])[C][C][C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0164976 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA KCBAKIPOBYUWOG 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0164976 0.8270518380052994
0.8069993095697066 InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C]([C]=[C])[C];95.0855:[C]([C])=[C][C][C][C][C];97.0655:[C]([C])[C]([C][C][C])[O];97.1011:[C]([C])=[C][C]([C][C])[C];127.1114:[C]([C])[C][C]C([C][C])([C])[O];183.1737:[C]([C])[C]([C]=[C])[C][C]([C])[C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0230822 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA OPGLOTCFFKFOLY 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0230822 0.8270518380052994
0.8069993095697066 InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C][C]=[C][C];95.0855:[C]([C])[C]([C]=[C][C])[C];97.0655:[C]([C])[C]([C][C][C])[O];97.1011:[C]([C])[C]=[C][C][C][C];127.1114:[C]([C])C([C][C]([C])[C])([C])[O];183.1737:[C]([C])[C]([C]=[C])[C][C]([C])[C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C][C])[C][C]([C])[C]C([C][C])([C][C][C])[O] 340.261359632 CNP0331412 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA MJDZHHOHHNSIDH 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0331412 0.8270518380052994
0.7742100878676421 InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24) 808.0;1044.0;708.0;972.0;348.0;896.0;1244.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C][C][C][C])[C][C];97.0655:[C]([C][C])[C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C][C][C][C]1[C]([C]=[C])[C][C][C]1[O])[C];240.2327:[C]([C])[C][C][C][C]([C]=[C][C]([C][C])[C][C][C][C][C])[O] 340.261359632 CNP0350211 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H11]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HYBPXYQCXNOTFK 126.37396487826452 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0350211 1.0
0.7636231349607222 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3 808.0;908.0;796.0;708.0;348.0;1144.0;1244.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C][C][C][C])[C][C];97.0655:[C]([C])[C][C]([C]=[C])[O];97.1011:[C]([C][C][C][C])[C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])[O];240.2327:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C])[O] 340.26135963199994 CNP0221445 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H13-2H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA CMHCOGHTKXUQKW 124.64586131077954 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0221445 0.9054557127096705
0.7389737454722303 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3 796.0;796.0;1056.0;696.0;1044.0;1144.0;1244.0 2 81.07:[C]([C])[C][C][C]=[C];95.0855:[C]([C])[C][C][C][C]=[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C]=[C];127.1114:[C]([C])[C][C][C][C][C][C][O];183.1737:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];240.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0318812 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA VDUIQHBYJYLMJO 120.6223525367349 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0318812 0.842263299323496
0.737904493250069 InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3 796.0;796.0;708.0;696.0;808.0;1191.0;1291.0 2 81.07:[C](=[C])[C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C](=[C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C]=O;183.1737:[C](=[C][C])[C][C][C][C][C][C][C][C]O[C];240.2327:[C](=[C][C][C][C][C][C])[C][C][C][C][C][C][C][C]O[C] 340.26135963199994 CNP0388243 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HGGLIXDRUINGBB 120.44781897680468 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0388243 0.9955823015225514
0.723868859225943 InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1244.0;708.0;1044.0;1256.0;1144.0;1244.0 2 81.07:[C]([C])([C])[C]([C])[C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]([C][C]([C])[C][C]=O)[C][C];183.1737:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]([C])[O];240.2327:[C]([C][C]1C([C])([C][C][C][C])[C]([C])[C][C][C]1[C])[C][O] 340.26135963199994 CNP0121928 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HXWFNTAOIMPSJN 118.1567887396576 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0121928 0.9929880739434126
0.7236444129205661 InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1592.0;708.0;1044.0;1044.0;1144.0;1244.0 2 81.07:[C]([C][C]([C])[C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C][C]([C])[C])[C][C]([C])[O];183.1737:[C]1[C][C]C([C])([C][C]([C])[O])[C]C1([C])[C];240.2327:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0425025 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA LACGHZYLBIIQEJ 118.12015247004908 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0425025 0.9928882401509209
0.7219397709935954 InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1492.0;708.0;1392.0;1044.0;1144.0;1244.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]([C][C]([C])[C])[C][C]([C])[O];183.1737:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O];240.2327:[C]([C][C][C])[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O] 340.261359632 CNP0327530 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA QBLCBVUJOBOSCE 117.84190453401102 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0327530 0.9707522373179196
0.720421027991317 InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1592.0;708.0;1392.0;1044.0;1144.0;1244.0 2 81.07:[C]([C][C]([C])[C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C][C])C([C])([C])[C];127.1114:[C]([C][C][C])[C]C([C])([C])[O];183.1737:[C]1[C][C]C([C])([C][C])[C]([C][O])C1([C])[C];240.2327:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0153667 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA PMWPGPVEWNULGV 117.5940007959473 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0153667 0.9670321595786573
0.7179316860719533 InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3 908.0;1156.0;1044.0;1056.0;1256.0;1256.0;1244.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C][C][C]([C])[C])[C];97.0655:[C]([C])[C]C([C][C])=O;97.1011:[C]([C][C][C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C][C]=O;183.1737:[C][C][C]1[C]C([C])([C][C][C]1[C])[C]([C])[O];240.2327:[C]([C][C]C([C])([C])[O])[C]C1([C])[C][C][C]([C])[C][C]1[C] 340.26135963199994 CNP0329210 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA FJJJMVMQOPZHKN 117.1876666326272 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0329210 0.9207795514226375
0.6794062638496046 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3 796.0;796.0;796.0;1256.0 2 97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C][O];183.1737:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0126300 C20H36O4 97.1011:[C7H14-H]+;127.1114:[C8H16O-H]+;183.1737:[C12H24O-H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA KTGDBJGIJSOKMB 110.89917926835544 97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 4 13 1178 1178_CNP0126300 0.8190358052956526
0.6778677913401785 InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3 708.0;796.0;696.0;1191.0;1291.0 2 97.0655:[C]([C][C])[C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C]C(=[C])O[C];183.1737:[C]([C])[C][C][C][C][C][C]C(=[C][C])O[C];240.2327:[C]([C])[C][C][C][C][C][C]C(=[C][C][C][C][C][C])O[C] 340.261359632 CNP0268714 C20H36O4 97.0655:[C6H9O]+;97.1011:[C7H14-H]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA YJUGEDOVVZWVQY 110.6480550917022 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 5 13 1178 1178_CNP0268714 0.8377612442092174
0.6257608894281824 InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1 1409.0;1349.0;1158.0 2 127.1114:[C]1[C][C][C][C]([C][N+])N1[C];183.1737:[C]([C])N([C][C]([C])[C][C])[C]([C])[C]O[C];240.2327:[C]([C])[C]([C]O[C])[N][C][C]1[C]N2[C][C][C]1[C][C]2[C] 340.25946836809 CNP0369481 C18H34N3O3+ 127.1114:[C7H13N2+H]+H+;183.1737:[C11H20NO]+H+;240.2327:[C14H25N2O+2H]+H+ UHFFFAOYSA SHAHCPXQUKZNEO 102.14266889830049 127.1114_81.6;183.1737_244.7;240.2327_999.0 3 13 1178 1178_CNP0369481 0.5217734502153324
0.6131791705218493 InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22) 796.0;796.0;708.0;696.0;808.0;1291.0 2 81.07:[C]([C])[C]C([C])=[C];95.0855:[C]([C])[C][C]C([C])=[C];97.0655:[C]([C])C([C])=[C][C]=O;97.1011:[C]([C])[C][C]C([C])=[C];127.1114:[C]([C][C][C]([C])[C][O])[C][C];240.2327:[C]([C])[C][C][C][C]C([C])=[C][C]O[C][C]([C])[C][C][C] 340.261359632 CNP0175612 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H8O]+H+;97.1011:[C7H12]+H+;127.1114:[C8H16O-H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HPMCDJQPMNPVHR 100.08896057275236 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;240.2327_999.0 6 13 1178 1178_CNP0175612 0.8006619980640819
0.5199405803205944 InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3 1160.0;796.0;696.0;696.0;696.0;448.0;796.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C]C([C])=[C];97.0655:C([C])([C])=[C]C([C])=O;97.1011:[C]([C])[C][C]C([C])=[C];127.1114:[C]([C])[C]([C][C][C])[C][C]=O;183.1737:[C]([C])[C][C][C]([C][C])[C]C([C]=[C][C])=O;197.0783:C([C])([C][C][C]([C]C(=O)O[C])[O])=[C][C]=O 340.261359632 CNP0176391 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H12-H]+;97.0655:[C6H8O]+H+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H14O4-H]+ UHFFFAOYSA SZCLBXFHUKXOSA 84.86966737567549 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3 7 13 1178 1178_CNP0176391 0.8253312356548757
0.3059184072322279 InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3 708.0;1244.0;1244.0;1044.0;696.0;696.0 2 81.07:[C](=[C])[C]([C])[C][C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C]([C][C]([C])[O])[C][C];97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C](=[C])C([C])([C][C][C][C])[O];183.1737:[C](=[C])C([C])([C][C][C]([C])[C]([C])[C][C])[O] 340.26135963199994 CNP0303092 C20H36O4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+ UHFFFAOYSA POYQRVMPOBIHHI 49.93492419823582 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0303092 0.7567247671191857
0.3050918843436729 InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C][C])=C([C])[C];95.0855:[C]([C])C([C])=[C][C][C];97.0655:[C]([C])C(=[C][C])[C][O];97.1011:[C]([C])C([C])=[C][C][C];127.1114:[C][C][C]=C([C])[C][C][C][O];183.1737:[C]([C][C]=C([C])[C][C][C][O])C([C])=[C][C] 340.26135963199994 CNP0163939 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA OUNTWVOXOAIJPN 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0163939 0.683384876681332
0.3050918843436729 InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C]([C][C])=C([C])[C][C];97.0655:[C](=[C])C([C])([C][C])[O];97.1011:[C]([C][C])=C([C])[C][C];127.1114:[C]([C][C])=C([C])[C][C][C][O];183.1737:[C]([C][C]C([C])=[C][C]([C])[O])=C([C])[C][C] 340.261359632 CNP0264389 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA DUKIIUKDKITKSX 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0264389 0.6894483668838288
0.3050918843436729 InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C][C][C]=C([C])[C][C];97.0655:[C][C]=C([C])[C]([C])[O];97.1011:[C][C][C]=C([C])[C][C];127.1114:[C][C][C]=C([C])[C][C][C][O];183.1737:[C]([C][C]=C([C])[C][C][C][O])C([C])=[C][C] 340.26135963199994 CNP0273588 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA SFDANVRYVJAZJT 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0273588 0.6867421861676439
0.2982529077632062 InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3 796.0;796.0;796.0;696.0;696.0;972.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C]([C][C])=C([C])[C][C];97.0655:[C]([C]C([C])=[C])[C][O];97.1011:[C]([C][C])=C([C])[C][C];127.1114:[C]([C][C])=C([C])[C][C][C][O];183.1737:[C]([C])[C][C]OC([C])([C])[C][C][C][C][C] 340.261359632 CNP0142123 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+ UHFFFAOYSA KLCRMOLQCQAIIJ 48.68368816314282 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0142123 0.6077836716005626
0.2947943385764128 InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22) 696.0;696.0;694.0;696.0;594.0;1191.0 2 81.07:[C]([C])[C]=[C][C]=[C];95.0855:[C]([C])[C][C]=[C][C]=[C];97.0655:[C]([C])[C][C][C][C][O];97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C][C][C][C][C][C][C][C][O])[C][C]=[C] 340.261359632 CNP0346780 C20H36O4 81.07:[C6H8]+H+;95.0855:[C7H10]+H+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA KEXNVBSLXJLOPR 48.11914746832357 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0346780 0.5570973812951876
0.2927755225030164 InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3 796.0;796.0;796.0;696.0;696.0;1060.0 2 81.07:[C]=[C][C][C]([C])[C];95.0855:[C]=[C][C]([C])[C]([C])[C];97.0655:[C](=[C])C([C])([C][C])[O];97.1011:[C]=[C][C]([C])[C]([C])[C];127.1114:[C](=[C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C]=[C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0135274 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA IKYKEAJCCSJHEP 47.7896170274871 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0135274 0.73255465605041
0.2905403711992986 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3 708.0;708.0;796.0;808.0;348.0;1508.0 2 81.07:[C]([C][C][C][C])=[C];95.0855:[C]([C][C][C][C])=[C][C];97.0655:[C]([C])[C][C]([C]=[C])[O];97.1011:[C]([C][C][C][C])=[C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])[O] 340.261359632 CNP0347292 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H10O-H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA QYBXRFWLQYXAPC 47.42477428418001 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0347292 0.6952005924027646
0.2903331628598576 InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3 708.0;972.0;796.0;1172.0;896.0;896.0 2 81.07:[C](=[C])[C]([C])[C][C];95.0855:[C](=[C])[C]([C])[C][C][C];97.0655:[C]([C])=C([C])[C]([C])[O];97.1011:[C](=[C])[C]([C])[C][C][C];127.1114:[C]([C]=[C][C])[C](C([C])=[C])[O];183.1737:[C]([C][C])=C([C])[C]([C][C]=C([C])[C][C])[O] 340.26135963199994 CNP0314422 C20H36O4 81.07:[C6H9]+;95.0855:[C7H10]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H10+2H]+H+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA PFPFSFZDWLOUQY 47.39095176000816 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0314422 0.6781632646384276
0.2785374596270036 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3 1044.0;1044.0;1244.0;1044.0;1044.0;896.0 2 81.07:[C]([C][C])C(=[C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];97.0655:[C]([C][C])C([C])([C])[O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1=[C] 340.261359632 CNP0320465 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA OKRBMWPDGMFNRO 45.46554441977473 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0320465 0.7212260613367962
0.2747700526535805 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3 1044.0;1044.0;1408.0;1144.0;1144.0;896.0 2 81.07:[C]([C][C])C([C])=[C];95.0855:[C]([C])=C([C])[C]([C])[C];97.0655:[C]([C][C])C([C])([C])[O];97.1011:[C]([C])=C([C])[C]([C])[C];127.1114:[C]([C][C]=[C][C])C([C])([C])[O];183.1737:[C]1[C][C]C([C])([C])C([C][C][C]([C])[O])=[C]1 340.261359632 CNP0431623 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H10O-H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA MQJKJXDCFQMCGC 44.85059227176954 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0431623 0.7488387406684203
0.2737509703400192 InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3 796.0;1156.0;796.0;1320.0;696.0;1156.0 2 81.07:[C][C]C([C])=[C][C];95.0855:[C]([C]C([C])=[C][C])[C];97.0655:[C]([C]C([C])=[C])[C][O];97.1011:[C]([C])[C]([C])[C]([C])[C];127.1114:[C]1[C][C]([C])O[C]1[C]([C])[C];183.1737:[C]([C]C([C])=[C][C][C]([C])[C]([C])[C])[C][O] 340.261359632 CNP0102042 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H9+H]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA SNFUHGCKRJZRPU 44.68424792348448 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0102042 0.6258775552553223
0.2655740891129038 InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3 708.0;1056.0;1044.0;1256.0;1144.0;1144.0 2 81.07:[C][C]C([C])=[C][C];95.0855:[C]([C]C([C])=[C][C])[C];97.0655:[C]([C][C]=[C][C][O])[C];97.1011:[C]([C]C([C])=[C][C])[C];127.1114:[C]([C]C([C])=[C])[C][C]([C])[O];183.1737:[C]1[C][C]([C]([C])[C])[C]([C])[C]([C])C1([C])[O] 340.261359632 CNP0140702 C20H36O4 81.07:[C6H9]+;95.0855:[C7H10]+H+;97.0655:[C6H9O]+;97.1011:[C7H10+2H]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA QAOKXODNDNENDR 43.349539273723416 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0140702 0.7905857950418529
0.2640864659120056 InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1044.0;1244.0;708.0;1044.0;1256.0;1144.0 2 81.07:[C]([C][C]=[C])[C][C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C]C(=[C])[C]([C])[O];97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]([C]C(=[C])[C]([C])[O])[C][C];183.1737:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]([C])[O] 340.26135963199994 CNP0322899 C20H36O4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA LSKHIBVYFGKXGG 43.10671520686037 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0322899 0.7260544039651018
0.2603967910791465 InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1156.0;1492.0;708.0;1392.0;1044.0;1144.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C][C]C(=[C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C][C][C](C([C])([C])[C][C])[O];183.1737:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O] 340.261359632 CNP0068136 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA LEMHIBKCYLVJLL 42.50445124124326 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0068136 0.7224959525431102
0.2597421539498241 InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3 1044.0;1044.0;908.0;1144.0;1056.0;1256.0 2 81.07:[C]1[C]C([C])([C])[C]1;95.0855:[C][C][C]1[C][C][C]1[C];97.0655:[C][C][C]C([C])([C])[O];97.1011:[C][C][C]1[C][C][C]1[C];127.1114:[C]([C][C]C([C])([C])[O])[C][C];183.1737:[C]([C][C]C([C])([C])[O])C1([C])[C][C][C]1[C] 340.26135963199994 CNP0248615 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA BOAYJHNBWWHEFY 42.39759511667782 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0248615 0.6518300633208988
0.2570136475101375 InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23) 1244.0;1244.0;708.0;1044.0;1244.0;1256.0 2 81.07:[C]([C])([C])[C]([C])[C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]1[C][C][C](C([C])([C])[C]1)[O];183.1737:[C]1[C][C]C([C])(C([C])([C][C][C][C])[C]1)[O] 340.26135963199994 CNP0313771 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA LVKUKTFPMNKMIN 41.95222223613481 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0313771 0.7709899335686813
0.255228297631801 InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3 1592.0;1592.0;1044.0;1044.0;1044.0;1144.0 2 81.07:[C]([C])C([C])([C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:C(=[C])([C][C])[C]([C])[O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C])C([C])([C])[C][C][C][O];183.1737:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C] 340.261359632 CNP0214222 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA RINAQRNARSMPFF 41.6608003774482 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0214222 0.6993815323932937
0.2530891007875238 InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3 1156.0;1492.0;1168.0;1392.0;1144.0;1144.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C][C][C])[C][C][C];97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C][C][C])[C][C][C];127.1114:[C]1[C][C][C]([C])[C][C]1[C][O];183.1737:[C]([C][C])[C]1C([C])([C][C][C][C]1[C])[C][O] 340.26135963199994 CNP0048431 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA DDONJAULPZMIKQ 41.31162023745421 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0048431 0.7345626350204744
0.2452508297718012 InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-18(3,21)8-6-9-20(5,23)17(24-14)15(13)16/h12-17,21-23H,6-11H2,1-5H3 1156.0;1504.0;1492.0;1392.0;796.0;1404.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])C([C])([C][C])[O];97.1011:[C][C][C]([C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C][C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0205791 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H16O-H]+;183.1737:[C12H22O]+H+ UHFFFAOYSA NRKHPUCURQOLAD 40.03218278039981 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0205791 0.7171893478402955
0.2452508297718012 InChI=1S/C20H36O4/c1-12(2)13-8-11-18(3,21)15-14(13)16-19(4,22)9-6-7-10-20(5,23)17(15)24-16/h12-17,21-23H,6-11H2,1-5H3 1156.0;1504.0;1492.0;1392.0;796.0;1404.0 2 81.07:[C]([C][C])[C][C][C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])C([C])([C][C])[O];97.1011:[C][C][C]([C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C][C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0433440 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H16O-H]+;183.1737:[C12H22O]+H+ UHFFFAOYSA RANCZPPTWFJGFH 40.03218278039981 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0433440 0.708251969912536
0.2383880776464891 InChI=1S/C20H36O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-16,21-24H,5-12H2,1-4H3 1156.0;1492.0;1144.0;1392.0;1144.0;1492.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])C([C])([C])[C][O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C][C]1[C])[O];183.1737:[C]([C])(C([C])([C])[C]([C])[O])C([C])([C])[C][C] 340.261359632 CNP0111513 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA IXDKKKJUDKOPHL 38.91197883363762 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0111513 0.7043200811844724
0.2381730681179159 InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3 1156.0;1492.0;1168.0;1392.0;1144.0;1492.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C])O[C]1[C];183.1737:[C]([C])C([C])([C]([C])C([C])([C])[C][O])[C][C] 340.261359632 CNP0189485 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA HVPOUKMBNCGQNV 38.8768829248679 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0189485 0.7318565576869229
0.2357746429525422 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14-7-10-19(4,15(23)12-21)24-20(14,5)11-13(22)16(17)18/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1168.0;1392.0;1144.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C])O[C]1[C];183.1737:[C]([C])C([C])([C][C])[C]([C][O])C([C])([C])[C] 340.261359632 CNP0165501 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MQPCUHJZRNMPTD 38.485389062463085 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0165501 0.7195064025580978
0.2336241537063598 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1492.0;1044.0;1392.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C][C][O])[C]([C])[C];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C][C][C][C]([C])[C][C][C][O];183.1737:[C]([C])C([C])([C]C([C])([C])[C])[C][C][C][O] 340.26135963199994 CNP0104828 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA UITMROQWAHVTMT 38.1343656687785 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0104828 0.7200659751307179
0.2336241537063598 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14(17)7-10-19(4)16(18)13(22)11-20(5,24-19)15(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1492.0;1044.0;1392.0;1492.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C][C][O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C][C][C][C]([C])[C][C]([C])[O];183.1737:[C]([C])C([C])([C]([C])C([C])([C])[C])[C][C][O] 340.26135963199994 CNP0416167 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MBIVIKULQZRQCJ 38.1343656687785 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0416167 0.7222434778460881
0.2327840542842547 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13-7-10-19(4,16(23)12-21)24-20(13,5)15(22)11-14(17)18/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1168.0;1392.0;1392.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]([C])C([C])([C])[C][C][C][O];183.1737:[C]([C])C([C])([C])[C]([C][C][O])C([C])([C])[C] 340.261359632 CNP0263517 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA YWTBYYFVZRIQQE 37.99723661746922 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0263517 0.7163919394698441
0.2022557957732382 InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3 1168.0;1392.0;1392.0;1144.0 2 97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C][C])C([C])([C])[C];127.1114:[C]([C])[C][C]([C][C]([C])[C])[O];183.1737:[C]1[C][C][C]([C])[C]([C]([C][C])[O])C1([C])[C] 340.26135963199994 CNP0265973 C20H36O4 97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MBCYMSZGEMPFQT 33.01412269358383 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 4 13 1178 1178_CNP0265973 0.7173030990455109
0.1925698083936453 InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3 808.0;796.0 2 97.1011:[C]([C])[C][C][C][C][C];197.0783:[C]([C])[C][C][C]OC([C]=[C]C(=O)O[C])=O 340.261359632 CNP0086552 C20H36O4 97.1011:[C7H14-H]+;197.0783:[C10H14O4-H]+ UHFFFAOYSA TVWTZAGVNBPXHU 31.43308332442328 97.1011_108.1;197.0783_224.3 2 13 1178 1178_CNP0086552 0.4361606699400374
0.1763545659373957 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h6-9,19,21-22H,2-5,10-18H2,1H3 696.0;696.0;808.0;348.0;708.0 2 81.07:[C]([C])[C]=[C][C]=[C];95.0855:[C]([C])[C][C]=[C][C]=[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C]=[C];127.1114:[C]([C])[C][C][C][C][C][C]=O 340.261359632 CNP0227574 C20H36O4 81.07:[C6H8]+H+;95.0855:[C7H10]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+ UHFFFAOYSA USPSDZQQNLMVMK 28.78627658195036 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6 5 13 1178 1178_CNP0227574 0.5925172943747642
0.1310509951895976 InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3 1244.0;1392.0;908.0;1308.0;1044.0 2 81.07:[C]([C])[C][C]([C])[C];95.0855:[C]([C][C])[C]([C])[C]=[C];97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C])[C][C]([C])[C][C];127.1114:[C]([C][C]([C])[C][O])[C][C][C] 340.261359632 CNP0312624 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H10]+H+;97.0655:[C6H11O-2H]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+ UHFFFAOYSA JOPGEKPCAZMMKU 21.39139507851923 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6 5 13 1178 1178_CNP0312624 0.6203631741268493
0.0937302378680818 InChI=1S/C21H32N4/c1-13(2)18-10-16(15(5)9-17(18)12-23-14(3)4)11-20-24-19-7-6-8-22-21(19)25-20/h6-9,13-14,16-18,23H,10-12H2,1-5H3,(H,22,24,25) 1044.0;1201.0;2286.0;1001.0 2 81.07:C([C])(=[C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])[C][C]c([n])[n];97.1011:[C]([C])([C])[C]([C])[C][C] 340.262697024 CNP0005087 C21H32N4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C5H7N2+H]+H+;97.1011:[C7H13]+ UHFFFAOYSA PSIVVTJCLRXXKB 15.299544624891755 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1 4 13 1178 1178_CNP0005087 0.32757612677282694
0.0937302378680818 InChI=1S/C21H32N4/c1-13(2)18-9-16(15(5)8-17(18)11-23-14(3)4)10-21-24-19-6-7-22-12-20(19)25-21/h6-8,12-14,16-18,23H,9-11H2,1-5H3,(H,24,25) 1044.0;1201.0;2286.0;1001.0 2 81.07:C([C])(=[C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])[C][C]c([n])[n];97.1011:[C]([C])([C])[C]([C])[C][C] 340.262697024 CNP0010654 C21H32N4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C5H7N2+H]+H+;97.1011:[C7H13]+ UHFFFAOYSA BXJMTCBLJTVUEU 15.299544624891755 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1 4 13 1178 1178_CNP0010654 0.32803949751402744
0.0787558869652947 InChI=1S/C20H36O4/c1-13(8-11-21)6-10-20(14(2)22)17(24)12-15-18(3,4)16(23)7-9-19(15,20)5/h13,15-17,21,23-24H,6-12H2,1-5H3 908.0;1492.0;1044.0 2 81.07:[C][C][C]([C])[C][C];97.0655:[C]([C][C][O])[C]([C])[C];127.1114:[C][C][C](C([C])([C])[C][C])[O] 340.261359632 CNP0381270 C20H36O4 81.07:[C6H11-2H]+;97.0655:[C6H10O-H]+;127.1114:[C8H15O]+ UHFFFAOYSA HUAZTTPKCIIDCX 12.85528805329934 81.07_150.9;97.0655_91.7;127.1114_81.6 3 13 1178 1178_CNP0381270 0.633535587465438
1.0 InChI=1S/C23H39ClO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h18,25H,4-17H2,1-3H3 796.0;1684.0;1772.0;808.0;1772.0 2 97.1023:[C]([C])[C][C][C][C][C];112.9897:[c]([c][c]O[C])[c]Cl;225.1106:[C]([C])[C][C][C][C][C][C][c]c(c([c])O[C])Cl;227.0901:[C]([C])[C][C][C]c1c([c][c]c(c1[O])O[C])Cl;359.2433:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c(c([c]O[C])Cl)c([c]O[C])[O] 398.258772788 CNP0239112 C23H39ClO3 97.1023:[C7H14-H]+;112.9897:[C5H3ClO-H]+;225.1106:[C13H20ClO-2H]+;227.0901:[C12H14ClO2+H]+H+;359.2433:[C20H33ClO3+2H]+H+ UHFFFAOYSA LOYIDEKETTZLFY 179.84593212272577 97.1023_742.8;112.9897_537.9;225.1106_512.3;227.0901_999.0;359.2433_537.9 5 15 1183 1183_CNP0239112 1.0
0.8432743455325693 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1 808.0;1044.0;1404.0;796.0;696.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C][C]C1=[C];97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])[C]([C])C1=[C];359.2433:[c]1[c][c][c]c([c]1)[C]([C]([C])[N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0034914 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H32NO3]+H+ UHFFFAOYSA RNTVEMBMXUXGLJ 151.65946070748646 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0034914 0.8642764904961436
0.8351806855325482 InChI=1S/C25H35NO3/c1-17-9-8-12-24(2)14-22-19(13-21(17)24)20(23(27)29-22)15-26(4)16-25(3,28)18-10-6-5-7-11-18/h5-7,10-11,19-22,28H,1,8-9,12-16H2,2-4H3/p+1 1244.0;1044.0;1404.0;796.0;696.0 2 91.0523:[C]1[C][C][C][C]C1=[C];93.0701:[C]1[C][C][C][C]C1=[C];97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])[C]([C])C1=[C];359.2433:[c]1[c][c][c]c([c]1)C([C])([C][N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0162167 C25H36NO3+ 91.0523:[C7H9-2H]+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H32NO3]+H+ UHFFFAOYSA ZZDYKMFBSRRGAE 150.20384888049824 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0162167 0.8548358013708527
0.7747006290413552 InChI=1S/C23H34N4O2/c1-4-27(5-2)23(28)14-18-11-12-24-16-19(18)13-20-15-22(29-25-20)17-26(3)21-9-7-6-8-10-21/h6-10,15,18-19,24H,4-5,11-14,16-17H2,1-3H3 610.0;1673.0;1244.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[N];135.1153:[C]1[C][C]([C])[C]([C][c][c])[C][N]1;225.1106:[c]1[c][c][c]c([c]1)N([C])[C]c2[c]c([C][C][C])no2;359.2433:[C]([C])N([C][C])C([C][C]1[C][C][N][C][C]1[C]c2[c]c([C]N([C])[c][c][c])on2)=O 398.268176328 CNP0013365 C23H34N4O2 91.0523:[C6H5N]+;135.1153:[C9H14N-H]+;225.1106:[C14H15N2O-2H]+;359.2433:[C20H31N4O2]+ UHFFFAOYSA MDNNPQXWRJCHFL 139.32675674600452 91.0523_525.1;135.1153_704.4;225.1106_512.3;359.2433_537.9 4 15 1183 1183_CNP0013365 0.7714990338529055
0.7637231394173971 InChI=1S/C23H34N4O2/c1-15(2)21-9-17(10-22(28)27-20-6-4-5-7-20)16(3)8-18(21)13-26-23(29)19-11-24-14-25-12-19/h8,11-12,14-15,17-18,20-21H,4-7,9-10,13H2,1-3H3,(H,26,29)(H,27,28) 1001.0;796.0;696.0 2 97.1023:[C]([C])([C])[C]([C])[C][C];135.1153:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;359.2433:[C]1[C][C][C]([C]1)N=C([C][C][C][C]([C]([C])[C])[C][C]N=C(c2[c]n[c]n[c]2)[O])[O] 398.268176328 CNP0031477 C23H34N4O2 97.1023:[C7H13]+;135.1153:[C10H16-H]+;359.2433:[C20H30N4O2]+H+ UHFFFAOYSA LVTUQWKHRKJQJJ 137.35249989221623 97.1023_742.8;135.1153_704.4;359.2433_537.9 3 15 1183 1183_CNP0031477 0.7754889597697947
0.7385742540409646 InChI=1S/C22H38O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15-11-21(5,26)16(24)8-9-20(4,25)19(27-15)17(14)18/h12,14-19,24-26H,7-11H2,1-6H3 1392.0;1256.0;1492.0;1404.0 2 97.1023:[C][C][C]([C]([C])[C])[C];135.1153:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];225.1106:C([C])(=O)OC([C])([C])[C]1[C]([C])O[C]([C]1)[C]([C])[O];359.2433:[C]([C][C]([C]([C])[O])[O])C([C])([C]([C][C]([C][C][C]([C])OC([C])=O)[C]([C])[C])[O])[O] 398.266838936 CNP0109474 C22H38O6 97.1023:[C7H13]+;135.1153:[C10H17-2H]+;225.1106:[C12H18O4-H]+;359.2433:[C19H34O6]+H+ UHFFFAOYSA LGVNICNVBLDNFV 132.82957515984413 97.1023_742.8;135.1153_704.4;225.1106_512.3;359.2433_537.9 4 15 1183 1183_CNP0109474 0.7793005581684126
0.7357260684278051 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-20,22-23,27H,8-9,12-15H2,1-4H3/p+1 808.0;1044.0;1404.0;796.0;1060.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C]([C])[C]=[C]1;97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])C([C])=C1[C];359.2433:[c]1[c][c][c]c([c]1)[C]([C]([C])[N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0112860 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H31NO3+H]+H+ UHFFFAOYSA KBTBNOMZBUOFBK 132.31734056338692 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0112860 0.8069104755736477
0.7066144360886295 InChI=1S/C23H34N4O2/c1-19(28)25-9-7-21(8-10-25)26-17-23(18-26)16-24(13-20-5-3-2-4-6-20)14-22-15-29-12-11-27(22)23/h2-6,21-22H,7-18H2,1H3 305.0;405.0;796.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];135.1153:[c]1[c][c][c]c([c]1)[C]N([C])[C];359.2433:[c]([c])[c][C]N1[C][C]2[C]O[C][C]N2C3([C]1)[C]N([C]3)[C]4[C][C]N([C][C]4)C([C])=O 398.268176328 CNP0110142 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H11N+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA DJQLXCUXDZWPOY 127.08173190973382 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0110142 0.7336160900571419
0.7021635278460272 InChI=1S/C23H34N4O2/c1-17-5-7-18(8-6-17)16-27-14-11-20-22(27)23(29)24-15-19(25(20)2)9-10-21(28)26-12-3-4-13-26/h5-8,19-20,22H,3-4,9-16H2,1-2H3,(H,24,29) 348.0;448.0;753.0;1224.0 2 91.0523:[c]1[c]c([C])[c][c][c]1;93.0701:[c]1[c]c([C])[c][c][c]1;135.1153:[c]1[c]c([C])[c][c]c1[C][N][C];359.2433:[C]1[C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C]([C][C]N3[C]c([c])[c][c])N2[C])[O])=O 398.268176328 CNP0075559 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H11N+H]+H+;359.2433:[C20H30N4O2]+H+ UHFFFAOYSA ROWRHDLDFQWCMA 126.28125416805028 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0075559 0.732122759930999
0.6978516416807308 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,13,16-17,19-20,22-23,27H,8-9,12,14-15H2,1-4H3/p+1 808.0;1408.0;1404.0;796.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C]([C])[C][C]1;97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];359.2433:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N+]([C])[C]([C])[C]([c][c][c])[O])C(=O)O3 398.26897043209 CNP0028215 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H10-H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H33NO3]+ UHFFFAOYSA JUVOJPIKDRDACF 125.50577898144545 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0028215 0.7807012224156364
0.6960746365413253 InChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29) 653.0;2067.0;810.0;1729.0;1449.0 2 91.0523:[c]1[c][c][c][c]c1[N];93.0701:[c][c]c([c][c])[C][C];135.1153:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];149.023:[c]([c][c]C([C])=O)[c][N]C(=[N])[O];359.2433:[C]([C])[C]N([C][C])[C][C][C][N][C]([C])[C]N=C([N]c1[c][c]c([c][c]1)C([C])=O)[O] 398.268176328 CNP0215655 C23H34N4O2 91.0523:[C6H5N]+;93.0701:[C7H7+H]+H+;135.1153:[C9H15N-2H]+;149.023:[C7H7N2O2-2H]+;359.2433:[C20H29N4O2+H]+H+ UHFFFAOYSA YMZFRWZYMJRUJV 125.1861918357622 91.0523_525.1;93.0701_589.2;135.1153_704.4;149.023_602.0;359.2433_537.9 5 15 1183 1183_CNP0215655 0.7261875769200175
0.6761711771526524 InChI=1S/C23H34N4O2/c1-23(2)17-26(22(29)24-14-18-8-4-3-5-9-18)16-20-15-25(12-13-27(20)23)21(28)19-10-6-7-11-19/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H,24,29) 305.0;405.0;1596.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];135.1153:[C]1[C][C][C]([C]1)[C]N([C][C])[C];359.2433:[C]1[C][C][C]([C]1)C(N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C(=N[C][c][c][c])[O])=O 398.268176328 CNP0017111 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H15N-2H]+;359.2433:[C20H31N4O2]+ UHFFFAOYSA TVRYJPDYUSBLLW 121.6066356295395 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0017111 0.7121055792345183
0.5763737426118185 InChI=1S/C23H34N4O2/c1-25-12-17-8-9-27(21(24)26-2)13-22(17)15-7-6-14-4-3-5-16-10-18(20(28)29)19(11-15)23(14,16)22/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H2,24,26)(H,28,29) 1492.0;1392.0;1058.0 2 93.0701:[C]1[C][C][C][C][C]1[C];97.1023:[C]([C])[C][C][C][C][C];359.2433:[C]1[C][C][C]2[C]C(=C3[C][C]4[C][C][C]1C23C4([C][N]C(=[N])[N][C])[C][C][N])C(=O)[O] 398.2681763280001 CNP0114024 C23H34N4O2 93.0701:[C7H10-H]+;97.1023:[C7H12]+H+;359.2433:[C20H29N4O2+H]+H+ UHFFFAOYSA WNZYQAQATAVYPE 103.65847299108653 93.0701_589.2;97.1023_742.8;359.2433_537.9 3 15 1183 1183_CNP0114024 0.6781578207305384
0.5684729904718345 InChI=1S/C22H38O6/c1-15(25)27-14-19(2)8-5-9-20(3)16(19)6-10-21(4)17(20)7-11-22(13-24,28-21)18(26)12-23/h16-18,23-24,26H,5-14H2,1-4H3 1392.0;1244.0;1392.0 2 97.1023:[C]([C])[C]([C])[C][C][C];135.1153:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];359.2433:[C]([C][C])C([C])([C]OC([C])=O)[C][C][C][C]([C])OC([C][C])([C][O])[C]([C][O])[O] 398.2668389359999 CNP0102975 C22H38O6 97.1023:[C7H12]+H+;135.1153:[C10H17-2H]+;359.2433:[C19H34O6]+H+ UHFFFAOYSA QPAYHBCUXRMDDV 102.2375548580005 97.1023_742.8;135.1153_704.4;359.2433_537.9 3 15 1183 1183_CNP0102975 0.6833348428623897
0.4971660178154351 InChI=1S/C23H34N4O2/c1-18(28)24-11-9-20(10-12-24)25-13-14-27-21(15-25)16-26(17-23(27,2)3)22(29)19-7-5-4-6-8-19/h4-8,20-21H,9-17H2,1-3H3 1148.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];359.2433:[c]([c])[c]C(N1[C][C]2[C]N([C][C]N2C([C])([C])[C]1)[C]3[C][C]N([C][C]3)C([C])=O)=O 398.268176328 CNP0017065 C23H34N4O2 91.0523:[C7H5+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA LVMLSWNUWBSODT 89.41328589376062 91.0523_525.1;359.2433_537.9 2 15 1183 1183_CNP0017065 0.5983554537749409
0.4971660178154351 InChI=1S/C23H34N4O2/c1-23(2)17-26(21(28)18-9-5-3-6-10-18)16-20-15-25(13-14-27(20)23)22(29)24-19-11-7-4-8-12-19/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H,24,29) 1148.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];359.2433:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C([c][c][c])=O)[O] 398.268176328 CNP0174018 C23H34N4O2 91.0523:[C7H5+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA KXNRQNVUIYLFTA 89.41328589376062 91.0523_525.1;359.2433_537.9 2 15 1183 1183_CNP0174018 0.5985398991794604
0.2880243639008719 InChI=1S/C22H38O6/c1-16(12-14-23)7-6-8-18(15-27-17(2)24)9-10-19(25)22(5)13-11-20(28-22)21(3,4)26/h8,12,19-20,23,25-26H,6-7,9-11,13-15H2,1-5H3 1072.0;1172.0;1160.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C][C])C([C])=[C][C];225.1106:[C]([C][C][C]OC([C])=O)[C](C1([C])[C][C][C]O1)[O] 398.266838936 CNP0272745 C22H38O6 93.0701:[C7H10-H]+;97.1023:[C7H10+2H]+H+;225.1106:[C12H19O4-2H]+ UHFFFAOYSA HQNQQDPJKGHMFM 51.80001019980748 93.0701_589.2;97.1023_742.8;225.1106_512.3 3 15 1183 1183_CNP0272745 0.5990477429074667
0.2159369733395485 InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(26)21(22(4,5)27)28-18(3)25/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3 1160.0;696.0;796.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C])C([C])=[C][C][C];135.1153:[C]([C][C]=C([C])[C])C([C])=[C][C] 398.266838936 CNP0124697 C22H38O6 93.0701:[C7H11-2H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+ UHFFFAOYSA ZJXUGIHNAZCNTF 38.83538625001128 93.0701_589.2;97.1023_742.8;135.1153_704.4 3 15 1183 1183_CNP0124697 0.545339403876883
0.2159369733395485 InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(28-18(3)25)21(26)22(4,5)27/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3 1160.0;696.0;796.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C])C([C])=[C][C][C];135.1153:[C]([C][C]=C([C])[C])C([C])=[C][C] 398.266838936 CNP0258498 C22H38O6 93.0701:[C7H11-2H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+ UHFFFAOYSA DBAHGLBNNDLYHN 38.83538625001128 93.0701_589.2;97.1023_742.8;135.1153_704.4 3 15 1183 1183_CNP0258498 0.5240366407505842
1.0 InChI=1S/C26H46O4/c1-2-3-5-10-21-13-15-22(16-14-21)11-6-4-7-12-23(25(28)29)24(27)17-20-26(30)18-8-9-19-26/h13,15,21-24,27,30H,2-12,14,16-20H2,1H3,(H,28,29) 796.0;896.0;696.0;696.0;696.0;796.0;696.0;796.0;696.0;808.0;908.0;1191.0;743.0 2 83.0859:[C]([C])[C][C][C][C];89.0584:[C]([C])[C]C(=O)[O];95.0843:[C]1=[C][C]([C])[C][C][C]1;109.1001:[C]([C])[C]1[C]=[C][C][C][C]1;111.1175:[C]([C])[C][C][C][C][C]=[C];121.1005:[C]([C])[C][C]1[C]=[C][C][C][C]1;123.1155:[C]([C])[C][C]1[C]=[C][C][C][C]1;135.1158:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;137.1314:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;391.3173:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C]2)[O])C(=O)[O])[C][C]1;392.3216:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C]2)[O])C(=O)[O])[C][C]1;393.3223:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C][C]2)[O])[O])[C][O])[C][C]1;407.3463:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C][C]2)[O])[O])[C][O])[C][C]1 422.33960995199993 CNP0419398 C26H46O4 83.0859:[C6H12-H]+;89.0584:[C4H6O2+2H]+H+;95.0843:[C7H10]+H+;109.1001:[C8H12]+H+;111.1175:[C8H14]+H+;121.1005:[C9H14-H]+;123.1155:[C9H14]+H+;135.1158:[C10H16-H]+;137.1314:[C10H16]+H+;391.3173:[C25H41O3+H]+H+;392.3216:[C25H41O3+2H]+H+;393.3223:[C25H43O3+H]+H+;407.3463:[C26H46O3]+H+ UHFFFAOYSA WPPKZMUCJIDWFE 304.3894403174583 83.0859_68.6;89.0584_62.6;95.0843_178.9;109.1001_123.8;111.1175_62.6;121.1005_61.1;123.1155_79.0;135.1158_74.6;137.1314_93.9;391.3173_999.0;392.3216_193.8;393.3223_61.1;407.3463_80.5 13 21 1703 1703_CNP0419398 0.651157395056366
0.9003260589188581 InChI=1S/C26H46O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-24,27-30H,5-14H2,1-4H3 1044.0;796.0;696.0;908.0;696.0;1044.0;1056.0;1244.0;1044.0;1244.0;1044.0 2 83.0859:[C][C][C][C]([C])[C];95.0843:[C]([C])[C][C][C][C][C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.1175:[C]([C])[C][C][C][C]([C])[C];121.1005:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1155:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1158:[C][C][C]([C])[C]1[C][C][C][C]1[C];137.1314:[C][C][C]([C])[C]1[C][C][C][C]1[C];391.3173:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O];392.3216:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O];393.3223:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O] 422.33960995199993 CNP0315072 C26H46O4 83.0859:[C6H11]+;95.0843:[C7H13-2H]+;109.1001:[C8H13]+;111.1175:[C8H14]+H+;121.1005:[C9H15-2H]+;123.1155:[C9H15]+;135.1158:[C10H17-2H]+;137.1314:[C10H17]+;391.3173:[C25H44O3-H]+;392.3216:[C25H44O3]+;393.3223:[C25H44O3]+H+ UHFFFAOYSA IEUNGVZFLKERGL 274.0497451775342 83.0859_68.6;95.0843_178.9;109.1001_123.8;111.1175_62.6;121.1005_61.1;123.1155_79.0;135.1158_74.6;137.1314_93.9;391.3173_999.0;392.3216_193.8;393.3223_61.1 11 21 1703 1703_CNP0315072 1.0
0.0 InChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3 2 374.245709568 CNP0013921 C23H34O4 UHFFFAOYSA DLURJPMDGSFIIF 0.0 0 10 1197 1197_CNP0013921 0.9648595057860888
0.0 InChI=1S/C23H34O4/c1-17(10-6-7-11-19-12-14-20(24)15-13-19)9-5-4-8-16-23(3)21(25)18(2)22(26)27-23/h12-15,17,24-25H,4-11,16H2,1-3H3 2 374.245709568 CNP0018507 C23H34O4 UHFFFAOYSA RMZWDKIGRKKONG 0.0 0 10 1197 1197_CNP0018507 0.90393686849642
0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h8,16-20H,5-7,9-13H2,1-4H3 2 374.245709568 CNP0063952 C23H34O4 UHFFFAOYSA GDNCPMQDMBBSRP 0.0 0 10 1197 1197_CNP0063952 0.9408924047541913
0.0 InChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3 2 374.245709568 CNP0073061 C23H34O4 UHFFFAOYSA MZRAWKILROXKNJ 0.0 0 10 1197 1197_CNP0073061 0.9365941789306187
0.0 InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3 2 374.245709568 CNP0074873 C23H34O4 UHFFFAOYSA AEAPORIZZWBIEX 0.0 0 10 1197 1197_CNP0074873 0.870991947414765
0.0 InChI=1S/C23H34O4/c1-22-8-6-18-15(11-20(25)19-10-14(24)5-7-23(18,19)2)17(22)4-3-16(22)13-9-21(26)27-12-13/h9,14-20,24-25H,3-8,10-12H2,1-2H3 2 374.245709568 CNP0075770 C23H34O4 UHFFFAOYSA SKSICACXKPDATJ 0.0 0 10 1197 1197_CNP0075770 0.966086625120692
0.0 InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,10,16,18H,1,7-9,11-15H2,2-5H3 2 374.245709568 CNP0077873 C23H34O4 UHFFFAOYSA BYEMEEXQSBNVHR 0.0 0 10 1197 1197_CNP0077873 0.965840829918541
0.0 InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,18H,1,7-15H2,2-5H3 2 374.245709568 CNP0078084 C23H34O4 UHFFFAOYSA LMMOFSFYOMSBHS 0.0 0 10 1197 1197_CNP0078084 0.9706520907712815
0.0 InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3 2 374.245709568 CNP0085297 C23H34O4 UHFFFAOYSA VLCNUQYQHZUOOD 0.0 0 10 1197 1197_CNP0085297 0.9674476993993685
0.0 InChI=1S/C23H34O4/c1-3-4-5-10-20(24)14-13-18-16-19(9-8-15-26-2)23(25)22(17-18)27-21-11-6-7-12-21/h5,10,16-17,21,25H,3-4,6-9,11-15H2,1-2H3 2 374.245709568 CNP0100381 C23H34O4 UHFFFAOYSA AIJCIWFJSPLSAX 0.0 0 10 1197 1197_CNP0100381 0.8637817117198665
0.0 InChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3 2 374.245709568 CNP0105721 C23H34O4 UHFFFAOYSA YWNFEGSZFPYUPC 0.0 0 10 1197 1197_CNP0105721 0.9257465965911827
0.0 InChI=1S/C23H34O4/c1-8-27-14-12-15-22(4,5)10-9-11-23(15,6)18-17(14)19(24)16(13(2)3)21(26-7)20(18)25/h13-15H,8-12H2,1-7H3 2 374.245709568 CNP0110932 C23H34O4 UHFFFAOYSA KLOSRRVOOHGODD 0.0 0 10 1197 1197_CNP0110932 0.9319841477675177
0.0 InChI=1S/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3 2 374.245709568 CNP0114517 C23H34O4 UHFFFAOYSA JTZTZZVWEJMKLI 0.0 0 10 1197 1197_CNP0114517 0.9616819704667812
0.0 InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3 2 374.24704696 CNP0126134 C24H30N4 UHFFFAOYSA UEOHDZULNTUKEK 0.0 0 10 1197 1197_CNP0126134 0.8338234013282693
0.0 InChI=1S/C23H34O4/c1-6-8-21(24)26-11-10-18-16(3)12-17-13-23(4,5)14-19(17)20(18)15-27-22(25)9-7-2/h12H,6-11,13-15H2,1-5H3 2 374.245709568 CNP0128023 C23H34O4 UHFFFAOYSA RPDLAJDEIDDXIU 0.0 0 10 1197 1197_CNP0128023 0.8530804007818953
0.0 InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,13,16,18-19H,1,8-12,14H2,2-6H3 2 374.245709568 CNP0128678 C23H34O4 UHFFFAOYSA QEXYQFNWOZZMND 0.0 0 10 1197 1197_CNP0128678 1.0
0.0 InChI=1S/C23H34O4/c1-5-23(15-27-20(26)13-19(24)25)12-9-17-16(14-23)7-8-18-21(2,3)10-6-11-22(17,18)4/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0133417 C23H34O4 UHFFFAOYSA BAZLXRCUAMSUDL 0.0 0 10 1197 1197_CNP0133417 0.9698388739830099
0.0 InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3 2 374.245709568 CNP0134106 C23H34O4 UHFFFAOYSA IQCNQJXIOWBNAT 0.0 0 10 1197 1197_CNP0134106 0.9891246296661858
0.0 InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0134305 C23H34O4 UHFFFAOYSA NQWZDPKQSSITCN 0.0 0 10 1197 1197_CNP0134305 0.8533175709784032
0.0 InChI=1S/C23H34O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h9,11,14,19-20H,2,7-8,10,12-13,15H2,1,3-6H3 2 374.245709568 CNP0148290 C23H34O4 UHFFFAOYSA DMYYYSYORLBYSN 0.0 0 10 1197 1197_CNP0148290 0.9674092879522453
0.0 InChI=1S/C23H34O4/c1-18(10-6-12-20(3)16-22(24)23(25)26-4)8-5-9-19(2)11-7-13-21-14-15-27-17-21/h5,8-9,12,14-15,17-18,22,24H,6-7,10-11,13,16H2,1-4H3 2 374.245709568 CNP0148702 C23H34O4 UHFFFAOYSA JHGCSAXOTKATLR 0.0 0 10 1197 1197_CNP0148702 0.8618618213570463
0.0 InChI=1S/C23H34O4/c1-15-6-8-17-16(2)7-9-18-22(3,4)19(10-12-23(17,18)5)27-21(25)14-20(24)26-13-11-15/h7,11,17-19H,6,8-10,12-14H2,1-5H3 2 374.245709568 CNP0151160 C23H34O4 UHFFFAOYSA LLMHUMBEEZSSMH 0.0 0 10 1197 1197_CNP0151160 0.9830037511839729
0.0 InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,9,17-19H,1,8,10-14H2,2-6H3 2 374.245709568 CNP0153162 C23H34O4 UHFFFAOYSA WBAFGFSOTAHUMN 0.0 0 10 1197 1197_CNP0153162 0.9973641269369514
0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3 2 374.245709568 CNP0164315 C23H34O4 UHFFFAOYSA FKDRTPPOFBKQAT 0.0 0 10 1197 1197_CNP0164315 0.9660968624830062
0.0 InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,17-20,26H,5-12H2,1-4H3 2 374.245709568 CNP0164319 C23H34O4 UHFFFAOYSA VMDWSMDCEKVFLR 0.0 0 10 1197 1197_CNP0164319 0.9688506609653739
0.0 InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0169690 C23H34O4 UHFFFAOYSA DZLSXQDQGMAPKJ 0.0 0 10 1197 1197_CNP0169690 0.8536232468464963
0.0 InChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3 2 374.245709568 CNP0172745 C23H34O4 UHFFFAOYSA JVXLQGKEDVFQKL 0.0 0 10 1197 1197_CNP0172745 0.9634992575705462
0.0 InChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3 2 374.245709568 CNP0173454 C23H34O4 UHFFFAOYSA RFNFBBJIGIIGSS 0.0 0 10 1197 1197_CNP0173454 0.9059072351117594
0.0 InChI=1S/C23H34O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-23-14-20(27-22(26)15-23)19(24)13-21(23)25/h7,9,11,19-20,24H,5-6,8,10,12-15H2,1-4H3 2 374.245709568 CNP0181986 C23H34O4 UHFFFAOYSA RHVATUPILPBCCA 0.0 0 10 1197 1197_CNP0181986 0.9676465068313188
0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3 2 374.245709568 CNP0188280 C23H34O4 UHFFFAOYSA XEKDDLIAJWEAHP 0.0 0 10 1197 1197_CNP0188280 0.9544473406445048
0.0 InChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3 2 374.245709568 CNP0193831 C23H34O4 UHFFFAOYSA ZSHQMAXCSQBQPQ 0.0 0 10 1197 1197_CNP0193831 0.937442310271198
0.0 InChI=1S/C23H34O4/c1-20-9-5-17-22(3)8-4-7-21(2,15-27-19(26)13-18(24)25)16(22)6-10-23(17,14-20)12-11-20/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,24,25) 2 374.245709568 CNP0196618 C23H34O4 UHFFFAOYSA YMGYBMUUOZDPEB 0.0 0 10 1197 1197_CNP0196618 0.9650908443036974
0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3 2 374.245709568 CNP0201984 C23H34O4 UHFFFAOYSA QXKRUGDXPWHXHL 0.0 0 10 1197 1197_CNP0201984 0.9694177502253398
0.0 InChI=1S/C23H34O4/c1-15-12-23-10-7-17-21(2,14-27-20(26)11-19(24)25)8-4-9-22(17,3)18(23)6-5-16(15)13-23/h16-18H,1,4-14H2,2-3H3,(H,24,25) 2 374.245709568 CNP0205103 C23H34O4 UHFFFAOYSA AUBICOWTHQIHSK 0.0 0 10 1197 1197_CNP0205103 0.9621896247435793
0.0 InChI=1S/C23H34O4/c1-8-15(2)10-11-18-16(3)14-19(27-17(4)24)20-22(18,5)12-9-13-23(20,6)21(25)26-7/h8,10,18-20H,1,3,9,11-14H2,2,4-7H3 2 374.245709568 CNP0212193 C23H34O4 UHFFFAOYSA JMENQAVVDLRQNF 0.0 0 10 1197 1197_CNP0212193 0.987662652115633
0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,16-20,25H,4-11,13H2,1-3H3 2 374.245709568 CNP0216864 C23H34O4 UHFFFAOYSA BEDVMNFREUAOFL 0.0 0 10 1197 1197_CNP0216864 0.9717424820169888
0.0 InChI=1S/C23H34O4/c1-13(24)21-20(26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21,26H,6-12H2,1-4H3 2 374.245709568 CNP0220689 C23H34O4 UHFFFAOYSA IEEUFWOXVCPGAH 0.0 0 10 1197 1197_CNP0220689 0.990001444116055
0.0 InChI=1S/C23H34O4/c1-12-8-20(26)27-19-11-16-14-10-18(25)17-9-13(24)4-6-22(17,2)15(14)5-7-23(16,3)21(12)19/h12-17,19,21,24H,4-11H2,1-3H3 2 374.245709568 CNP0221773 C23H34O4 UHFFFAOYSA FOCHOSLOYHRWHT 0.0 0 10 1197 1197_CNP0221773 0.9481981522594451
0.0 InChI=1S/C23H34O4/c1-22-8-7-17-14-3-4-16(25)12-15(11-14)20(26)13-18(17)19(22)5-6-21(22)23(2,27)9-10-24/h3,13,15-17,19,21,24-25,27H,4-12H2,1-2H3 2 374.245709568 CNP0224802 C23H34O4 UHFFFAOYSA BPJRZPAHXODCEI 0.0 0 10 1197 1197_CNP0224802 0.944000976179463
0.0 InChI=1S/C23H34O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h8,12,14,18-20H,7,9-11,13H2,1-6H3 2 374.245709568 CNP0228853 C23H34O4 UHFFFAOYSA KTQALDLKCGBREQ 0.0 0 10 1197 1197_CNP0228853 0.9743276582055741
0.0 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3 2 374.245709568 CNP0229114 C23H34O4 UHFFFAOYSA XZTUSOXSLKTKJQ 0.0 0 10 1197 1197_CNP0229114 0.9724439061014386
0.0 InChI=1S/C23H34O4/c1-14(2)9-10-17-13-22(12-11-15(3)4)19(25)23(21(17,7)8,27-20(22)26)18(24)16(5)6/h9,11,16-17H,10,12-13H2,1-8H3 2 374.245709568 CNP0231965 C23H34O4 UHFFFAOYSA ZYGWHQBFRKQDQL 0.0 0 10 1197 1197_CNP0231965 0.9629642924668765
0.0 InChI=1S/C23H34O4/c1-8-15(2)9-11-18-16(3)10-12-19-22(5,21(25)26-7)14-13-20(23(18,19)6)27-17(4)24/h8-9,18-20H,1,3,10-14H2,2,4-7H3 2 374.245709568 CNP0235031 C23H34O4 UHFFFAOYSA DAAOHIJBEDBLLK 0.0 0 10 1197 1197_CNP0235031 0.9801367397571995
0.0 InChI=1S/C23H34O4/c1-6-7-8-12-18-15-20(24)19(22(25)21(18)23(26)27-5)14-13-17(4)11-9-10-16(2)3/h10,13,15,24-25H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0238086 C23H34O4 UHFFFAOYSA RSOBBJCWWQRAAM 0.0 0 10 1197 1197_CNP0238086 0.8594185646180039
0.0 InChI=1S/C23H34O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h13-14,17H,8-12H2,1-7H3 2 374.245709568 CNP0238255 C23H34O4 UHFFFAOYSA WPHRDKKVZLUHBK 0.0 0 10 1197 1197_CNP0238255 0.8725808926308075
0.0 InChI=1S/C23H34O4/c1-18(11-7-4-5-8-12-19-13-9-6-10-14-19)16-22(2)17-23(3)20(26-27-22)15-21(24)25-23/h6,9-10,13-14,18,20H,4-5,7-8,11-12,15-17H2,1-3H3 2 374.245709568 CNP0240668 C23H34O4 UHFFFAOYSA BJCREQAAFOADRC 0.0 0 10 1197 1197_CNP0240668 0.8746344243147628
0.0 InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3 2 374.245709568 CNP0246821 C23H34O4 UHFFFAOYSA JAGJWSBNJZPDNL 0.0 0 10 1197 1197_CNP0246821 0.8654413695778815
0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0247291 C23H34O4 UHFFFAOYSA MDEBRCINDGZVPW 0.0 0 10 1197 1197_CNP0247291 0.963557084499527
0.0 InChI=1S/C23H34O4/c1-13(24)27-17-9-14-19(2,7-6-8-20(14,3)18(25)26)15-10-21(4)16-11-23(15,17)12-22(16,21)5/h14-17H,6-12H2,1-5H3,(H,25,26) 2 374.245709568 CNP0250266 C23H34O4 UHFFFAOYSA NLDXAZWXVUJQQN 0.0 0 10 1197 1197_CNP0250266 0.9692309777040172
0.0 InChI=1S/C23H34O4/c1-21-8-4-3-5-15(21)12-18(24)20-17(21)6-9-22(2)16(7-10-23(20,22)26)14-11-19(25)27-13-14/h11,15-18,20,24,26H,3-10,12-13H2,1-2H3 2 374.245709568 CNP0263498 C23H34O4 UHFFFAOYSA ZYEOCZJSKXSFRT 0.0 0 10 1197 1197_CNP0263498 0.9770543995581447
0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0271629 C23H34O4 UHFFFAOYSA ADRMEPMWXLEIKU 0.0 0 10 1197 1197_CNP0271629 0.9630533159023029
0.0 InChI=1S/C23H34O4/c1-6-7-8-12-18-15-20(27-5)19(22(24)21(18)23(25)26)14-13-17(4)11-9-10-16(2)3/h10,13,15,24H,6-9,11-12,14H2,1-5H3,(H,25,26) 2 374.245709568 CNP0276805 C23H34O4 UHFFFAOYSA VAFRUJRAAHLCFZ 0.0 0 10 1197 1197_CNP0276805 0.8595576408008869
0.0 InChI=1S/C23H34O4/c1-5-14-6-7-17-20-18(25)11-15-10-16(27-13(2)24)8-9-22(15,3)21(20)19(26)12-23(14,17)4/h5,11,14,16-21,25-26H,1,6-10,12H2,2-4H3 2 374.245709568 CNP0277974 C23H34O4 UHFFFAOYSA KIOFINGEIWYSNY 0.0 0 10 1197 1197_CNP0277974 0.9690840984962538
0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,18H,1,6-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0278214 C23H34O4 UHFFFAOYSA MABMDRZLCMPGFD 0.0 0 10 1197 1197_CNP0278214 0.9645943475255597
0.0 InChI=1S/C23H34O4/c1-14-12-23-10-7-18-21(3,8-6-9-22(18,4)20(25)26-5)19(23)11-17(16(14)13-23)27-15(2)24/h16-19H,1,6-13H2,2-5H3 2 374.245709568 CNP0281957 C23H34O4 UHFFFAOYSA VBXAAPVFPVKVFO 0.0 0 10 1197 1197_CNP0281957 0.9798601733083484
0.0 InChI=1S/C23H34O4/c1-6-22(4)10-9-17-15(12-22)7-8-18-21(2,3)13-16(14-23(17,18)5)27-20(26)11-19(24)25/h6-7,16-18H,1,8-14H2,2-5H3,(H,24,25) 2 374.245709568 CNP0285467 C23H34O4 UHFFFAOYSA MMIATMQMKNTNMR 0.0 0 10 1197 1197_CNP0285467 0.9632371746813709
0.0 InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3 2 374.245709568 CNP0295183 C23H34O4 UHFFFAOYSA QLTYOHMTRZEZPE 0.0 0 10 1197 1197_CNP0295183 0.9773284218042898
0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3 2 374.245709568 CNP0296537 C23H34O4 UHFFFAOYSA MDJRZSNPHZEMJH 0.0 0 10 1197 1197_CNP0296537 0.9729143994802951
0.0 InChI=1S/C23H34O4/c1-14-15-6-7-17-22(4)10-5-9-21(2,3)16(22)8-11-23(17,13-15)20(14)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25) 2 374.245709568 CNP0303790 C23H34O4 UHFFFAOYSA QKYIBJIGAUGMKR 0.0 0 10 1197 1197_CNP0303790 0.9582471939503401
0.0 InChI=1S/C23H34O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h5,17-20,26H,6-13H2,1-4H3 2 374.245709568 CNP0307233 C23H34O4 UHFFFAOYSA BHAUPIBURFBEAG 0.0 0 10 1197 1197_CNP0307233 0.9918244886503942
0.0 InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3 2 374.245709568 CNP0314546 C23H34O4 UHFFFAOYSA PIAHTJGIQDTXBU 0.0 0 10 1197 1197_CNP0314546 0.8628355880577668
0.0 InChI=1S/C23H34O4/c1-16(2)9-7-12-20(15-27-19(5)24)21-14-13-17(3)10-8-11-18(4)22(21)23(25)26-6/h9-10,12,21-22H,4,7-8,11,13-15H2,1-3,5-6H3 2 374.245709568 CNP0321296 C23H34O4 UHFFFAOYSA ISIHCFKJFHDLCQ 0.0 0 10 1197 1197_CNP0321296 0.9954858397673466
0.0 InChI=1S/C23H34O4/c1-21(2,26)17-7-8-18-16(14-15(17)6-9-20(25)27-5)10-12-23(4)19(24)11-13-22(18,23)3/h6,10,17-18,26H,7-9,11-14H2,1-5H3 2 374.245709568 CNP0321896 C23H34O4 UHFFFAOYSA QHOOFRIKIADFKW 0.0 0 10 1197 1197_CNP0321896 0.9480382749574795
0.0 InChI=1S/C23H34O4/c1-14-13-23-11-8-16-21(2,3)9-5-10-22(16,4)17(23)7-6-15(14)20(23)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25) 2 374.245709568 CNP0331628 C23H34O4 UHFFFAOYSA WXEPVCSEQBRFAJ 0.0 0 10 1197 1197_CNP0331628 0.9586825296364551
0.0 InChI=1S/C23H34O4/c1-14(25)27-16-8-10-22(2)15(12-16)4-5-17-18-6-7-20(21(26)13-24)23(18,3)11-9-19(17)22/h4,16-20,24H,5-13H2,1-3H3 2 374.245709568 CNP0333989 C23H34O4 UHFFFAOYSA PXJSGBDQUJYNKD 0.0 0 10 1197 1197_CNP0333989 0.9858156177516488
0.0 InChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h6-7,9-10,18,24,27H,2-5,8,11-17H2,1H3 2 374.245709568 CNP0345602 C23H34O4 UHFFFAOYSA WSPSBGYYAVPUDE 0.0 0 10 1197 1197_CNP0345602 0.9226292737837581
0.0 InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,13,16-20,24H,6-12H2,1-4H3 2 374.245709568 CNP0346113 C23H34O4 UHFFFAOYSA MZXOXBBZTDJDKI 0.0 0 10 1197 1197_CNP0346113 0.9747454383200078
0.0 InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27) 2 374.245709568 CNP0349717 C23H34O4 UHFFFAOYSA MBLYZRMZFUWLOZ 0.0 0 10 1197 1197_CNP0349717 0.9395779818041383
0.0 InChI=1S/C23H34O4/c1-21(2)10-6-11-22(3)18(21)9-12-23(4,26)19(22)14-16-13-15(20(25)27-5)7-8-17(16)24/h7-8,13,18-19,24,26H,6,9-12,14H2,1-5H3 2 374.245709568 CNP0352650 C23H34O4 UHFFFAOYSA RXPHHRPSFMZFFI 0.0 0 10 1197 1197_CNP0352650 0.880779241065647
0.0 InChI=1S/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h15,17-21H,5-12H2,1-4H3 2 374.245709568 CNP0363346 C23H34O4 UHFFFAOYSA ZZLUZIDJVCYWKL 0.0 0 10 1197 1197_CNP0363346 0.9580465232544316
0.0 InChI=1S/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h15-19,21H,5-12H2,1-4H3 2 374.245709568 CNP0363998 C23H34O4 UHFFFAOYSA NNMJHVBZUSISMC 0.0 0 10 1197 1197_CNP0363998 0.9607039609692289
0.0 InChI=1S/C23H34O4/c1-15-11-17-5-6-18-21(2,14-27-20(26)12-19(24)25)8-4-9-22(18,3)23(17)10-7-16(15)13-23/h11,16-18H,4-10,12-14H2,1-3H3,(H,24,25) 2 374.245709568 CNP0368237 C23H34O4 UHFFFAOYSA ISUWFQVXZCXIRR 0.0 0 10 1197 1197_CNP0368237 0.9573469054863992
0.0 InChI=1S/C23H34O4/c1-12-22(26-12)17-11-18-23(27-19(22)25-18)16-5-4-13-10-14(24)6-8-20(13,2)15(16)7-9-21(17,23)3/h12-19,24H,4-11H2,1-3H3 2 374.245709568 CNP0368660 C23H34O4 UHFFFAOYSA PIAIPQKSLMXABP 0.0 0 10 1197 1197_CNP0368660 0.9058256508374926
0.0 InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20H,5-12H2,1-4H3 2 374.245709568 CNP0371038 C23H34O4 UHFFFAOYSA BDJNJWJAJKMWQI 0.0 0 10 1197 1197_CNP0371038 0.9483610196767472
0.0 InChI=1S/C23H34O4/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19(25)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,25-26H,11-12H2,1-6H3 2 374.245709568 CNP0403776 C23H34O4 UHFFFAOYSA JSPLMBRRYLNUAV 0.0 0 10 1197 1197_CNP0403776 0.9475700861302095
0.0 InChI=1S/C23H34O4/c1-14(2)16-12-15-8-9-17-22(3,4)10-7-11-23(17,13-18(24)26-5)19(15)20(25)21(16)27-6/h12,14,17,25H,7-11,13H2,1-6H3 2 374.245709568 CNP0415396 C23H34O4 UHFFFAOYSA PEMXBDYXGOJWNI 0.0 0 10 1197 1197_CNP0415396 0.8781275849552629
0.0 InChI=1S/C23H34O4/c1-18(24)9-5-3-2-4-6-10-20(25)15-13-19-14-16-22(26)23(17-19)27-21-11-7-8-12-21/h6,10,14,16-18,21,24,26H,2-5,7-9,11-13,15H2,1H3 2 374.245709568 CNP0417401 C23H34O4 UHFFFAOYSA KYQQRMLMPLYBKY 0.0 0 10 1197 1197_CNP0417401 0.8746415313391209
0.0 InChI=1S/C23H34O4/c1-16-13-19(15-27-17(2)24)20-21(3,4)9-6-10-22(20,5)23(16,25)11-7-18-8-12-26-14-18/h8,12,14-16,20,25H,6-7,9-11,13H2,1-5H3 2 374.245709568 CNP0420036 C23H34O4 UHFFFAOYSA BYUMYSPTNUHTMR 0.0 0 10 1197 1197_CNP0420036 0.875501994266834
0.0 InChI=1S/C23H34O4/c1-19(18-24)10-7-5-3-2-4-6-8-11-20(14-15-23(26)27)16-21-12-9-13-22(25)17-21/h9,12-15,17-20,25H,2-8,10-11,16H2,1H3,(H,26,27) 2 374.245709568 CNP0420317 C23H34O4 UHFFFAOYSA PFMPFULBSCQREW 0.0 0 10 1197 1197_CNP0420317 0.8724853214078188
0.0 InChI=1S/C23H34O4/c1-19(18-24)9-5-4-7-11-20(10-6-2-3-8-12-23(26)27)17-21-13-15-22(25)16-14-21/h8,12-16,18-20,25H,2-7,9-11,17H2,1H3,(H,26,27) 2 374.245709568 CNP0422842 C23H34O4 UHFFFAOYSA DEJPFGMDFBDYBL 0.0 0 10 1197 1197_CNP0422842 0.8781436830241297
0.0 InChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3 2 374.245709568 CNP0427294 C23H34O4 UHFFFAOYSA AXWFOQMABDNGAW 0.0 0 10 1197 1197_CNP0427294 0.9519852390954882
0.0 InChI=1S/C23H34O4/c1-4-15-6-8-19-18-7-5-16-13-17(27-14(2)24)9-12-23(16,21(25)26)20(18)10-11-22(15,19)3/h4,15-20H,1,5-13H2,2-3H3,(H,25,26) 2 374.245709568 CNP0428637 C23H34O4 UHFFFAOYSA FDUOWGOFVKAHJL 0.0 0 10 1197 1197_CNP0428637 0.97779103663337
0.0 InChI=1S/C23H34O4/c1-14(24)27-17-13-15-16(25)7-12-23(15,26)22(5)11-8-18-20(2,3)9-6-10-21(18,4)19(17)22/h13,17-19,26H,6-12H2,1-5H3 2 374.245709568 CNP0430530 C23H34O4 UHFFFAOYSA JVQYORPVMANNJV 0.0 0 10 1197 1197_CNP0430530 0.9839205129552855
0.0 InChI=1S/C22H34N2OS/c1-14-8-9-22(24-13-26)16(3)6-7-18-15(2)10-17(19(14)20(18)22)11-21(4,5)23-12-25/h12,15-20H,1,6-11H2,2-5H3,(H,23,25) 2 374.239184708 CNP0430607 C22H34N2OS UHFFFAOYSA KAIKLVFUIDYGPS 0.0 0 10 1197 1197_CNP0430607 0.8555995086742807
1.0 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h8-9H,5-7,10-18H2,1-4H3 1044.0;1044.0;1244.0;808.0;1060.0;348.0;908.0;808.0;708.0;960.0 2 83.0107:C([C])(=O)O[C]=[C];112.0495:[C]([C])[C]=C([C]=O)O[C];123.0794:[C]([C])[C][C][C][C]=[C]O[C];149.0236:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;171.0621:C([C])(C([C]O[C])=O)=[C]OC([C])=O;293.1337:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1O[C])=O)OC([C])=O)=O;301.1403:[C]([C])[C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)OC([C])=O)=O;302.143:[C]([C])[C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)OC([C])=O)=O;303.186:[C](=[C])[C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1O[C])=O)=O;333.1603:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=[C]C(C1O[C])=O)OC([C])=O)=O 418.271924316 CNP0304656 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H6O3-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA GQGSZVZNLTULMP 392.3356698058112 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 10 14 1203 1203_CNP0304656 0.9799415676005868
0.9989017591011052 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(29-4)19(2)22(27)25(21)30-20(3)26/h8-9H,5-7,10-18H2,1-4H3 1044.0;1044.0;1408.0;808.0;1060.0;348.0;908.0;808.0;708.0;960.0 2 83.0107:C(=[C])([C]=O)O[C];112.0495:[C]([C])[C]=[C]OC([C])=O;123.0794:[C]([C])[C][C][C][C][C][C]=O;149.0236:C=1([C])C([C]=[C]C(C1O[C])=O)=O;171.0621:C([C])(C([C]OC([C])=O)=O)=[C]O[C];293.1337:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1OC([C])=O)=O)O[C])=O;301.1403:[C]([C])[C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1OC([C])=O)=O)=O;302.143:[C]([C])[C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1OC([C])=O)=O)=O;303.186:[C](=[C])[C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)O[C])=O;333.1603:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=[C]C(C1OC([C])=O)=O)O[C])=O 418.271924316 CNP0152751 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H6O3-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BYLDTQOHQOUHQH 391.9047907271352 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 10 14 1203 1203_CNP0152751 0.9680561741670559
0.9475959625488216 InChI=1S/C25H38O5/c1-3-4-5-8-20(27)16-21(29-17(2)26)13-10-18-12-15-23(28)25-22(18)14-11-19-7-6-9-24(19)30-25/h12,15,19-21,24,27-28H,3-11,13-14,16H2,1-2H3 1920.0;896.0;1920.0;2167.0;1056.0;796.0;448.0;708.0;696.0 2 83.0107:c([c])([c]O[C])[O];112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C]([C])[C]([C])O[c][c]1;227.2:[C]([C])[C][C][C][C]([C][C]([C][C][c][c])O[C][C])[O];293.1337:[C]([C])[C][C]([C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])OC([C])=O)[O];301.1403:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]([C])O[C]=O)[c][c]c(c3O2)[O];302.143:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]OC([C])=O)[c][c]c(c3O2)[O];303.186:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C][C][C]([C])[O])[c][c]c(c3O2)[O];333.1603:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]([C][C][O])O[C]=O)[c][c]c(c3O2)[O] 418.271924316 CNP0419588 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H10O2-2H]+;123.0794:[C8H10O]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H24O5]+H+ UHFFFAOYSA KZNRSMJFGRHLFU 371.7756966718743 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0419588 0.8499276008290263
0.9151459777103512 InChI=1S/C25H38O5/c1-3-4-7-20-13-15-25(17-23(20)28,30-18(2)26)14-12-19-10-11-22(27)24(16-19)29-21-8-5-6-9-21/h10-11,16,20-21,23,27-28H,3-9,12-15,17H2,1-2H3 1244.0;1144.0;908.0;1191.0;708.0;1056.0;908.0;708.0;796.0 2 83.0107:C([C])(=O)O[C][C];112.0495:C([C])(=O)OC([C])([C])[C];123.0794:[c]1[c]c([C][C])[c][c]c1[O];227.2:[C]([C])[C][C][C]1[C][C]C([C][C])([C][C]1[O])O[C][C];293.1337:[c]1[c]c([C][C]C2([C][C][C][C]([C]2)[O])OC([C])=O)[c]c(c1[O])[O];301.1403:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O;302.143:[C]([C])[C]1[C][C]C([C][C]c2[c][c]c([c][c]2)[O])([C][C]1[O])OC([C])=O;303.186:[C]1[C][C][C]([C]1)Oc2[c]c([c][c]c2[O])[C][C][C]3[C][C][C][C]([C]3)[O];333.1603:[C]1[C][C][C]([C]1)Oc2[c]c([c][c]c2[O])[C][C]C([C])([C][C][O])OC([C])=O 418.271924316 CNP0411754 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H8O+2H]+H+;227.2:[C14H25O2+H]+H+;293.1337:[C16H20O5]+H+;301.1403:[C18H21O4]+;302.143:[C18H24O4-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AODKBWKXEGJSHL 359.04441013508466 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0411754 0.8414579962110149
0.8537812667086835 InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3 1168.0;708.0;1320.0;1044.0;1244.0;908.0;360.0;696.0 2 83.0107:[C]([C])[C]C(=O)[O];112.0495:[C]1[C][C]([C])OC([C]1)=O;123.0794:[C]1([C])[C]=C([C])[C][C]([C]1)[O];293.1337:[C]([C][C]1[C][C]([C]C(=O)O1)[O])[C][C]2[C]=[C][C]([C])[C][C]2O[C]=O;301.1403:[C]1=[C][C]([C])[C]([C][C][C]([C])O[C]=O)[C]2C1=[C][C]([C])[C][C]2O[C]=O;302.143:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C][C][C]3[O];303.186:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C]([C])[C][C]3;333.1603:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C][C][C]3O[C]=O 418.271924316 CNP0267824 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H10O]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H24O5]+H+ UHFFFAOYSA RYMZZMVNJRMUDD 334.9688451418053 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0267824 1.0
0.8520156743297834 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3 1244.0;796.0;1144.0;448.0;1268.0;896.0;348.0 2 83.0107:[C]([C])C(=O)O[C];112.0495:C(=[C])([C]=O)[C]([C])[C]=O;227.2:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C][C][C][C];293.1337:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C]3C2([C]1O[C]=O)O3)=O;301.1403:[C]([C])C(=O)O[C]1[C][C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C][C]12)=O;302.143:[C]([C])[C]C(=O)O[C]1[C][C][C]([C])C2([C])[C][C]([C]=[C])C([C]3C12O3)=O;333.1603:[C]([C])[C]C(=O)O[C]1[C][C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C]3C12O3)=O 418.271924316 CNP0212737 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H6O2+H]+H+;227.2:[C14H25O2+H]+H+;293.1337:[C16H19O5+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H25O5]+ UHFFFAOYSA CAFODEOZJJUIRL 334.2761402732255 83.0107_345.8;112.0495_468.8;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 7 14 1203 1203_CNP0212737 0.9173822873750651
0.8220054756440921 InChI=1S/C25H38O5/c1-18(12-14-25(29)19(2)8-6-13-24(25,3)4)7-5-9-20(16-26)10-11-22-21(17-27)15-23(28)30-22/h7,10,15,22,26-27,29H,2,5-6,8-9,11-14,16-17H2,1,3-4H3 696.0;908.0;796.0;896.0;1308.0;1508.0;1044.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;227.2:[C]([C][C][C][C][O])=C([C])[C][C][C](C([C])([C])[C])[O];293.1337:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C][O];301.1403:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C]([C]=[C])[O];302.143:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C]([C]=[C])[O];333.1603:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=C([C])[C][C][C]([C]=[C])[O] 418.271924316 CNP0431057 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA LFSKUKLOZICYEK 322.5020688708693 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 10 14 1203 1203_CNP0431057 0.9082503250309943
0.8038126969066061 InChI=1S/C25H38O5/c1-22(2)10-5-11-23(3)16(22)9-13-25-14-24(12-8-17(23)25,20-21(25)30-20)15-29-19(27)7-6-18(26)28-4/h16-17,20-21H,5-15H2,1-4H3 820.0;1144.0;1392.0;796.0;1156.0;1056.0;1044.0;796.0 2 83.0107:[C]([C][C]=O)[C]=O;123.0794:[C]1[C][C][C]2[C][C]1[C]3[C]2O3;171.0621:[C]([C]C(=O)O[C])C(=O)O[C][C][C];293.1337:[C]([C]C(=O)O[C])C(=O)O[C]C12[C][C][C]C([C][C])([C]1)[C]3[C]2O3;301.1403:[C]([C][C]=O)C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4;302.143:[C]([C][C]=O)C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4;303.186:[C][C][C]C1([C])[C][C][C]C23[C]C([C][C][C]12)([C]OC([C])=O)[C]4[C]3O4;333.1603:[C]([C]C(=O)O[C])C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4 418.271924316 CNP0113297 C25H38O5 83.0107:[C4H4O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H11O4]+;293.1337:[C16H22O5-H]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA FTUIOVKKLXDJFM 315.3643928392688 83.0107_345.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0113297 0.8421299073558363
0.7888764567161732 InChI=1S/C25H38O5/c1-16-9-8-10-19-24(16,6)13-11-17(2)25(19,7)14-12-18-15-20(26)28-21(18)29-22(27)30-23(3,4)5/h9,15,17,19,21H,8,10-14H2,1-7H3 708.0;808.0;1056.0;1056.0;1256.0;1156.0;708.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C][C]C1=[C]C(=O)O[C]1;171.0621:[C](=[C])[C]([O])OC(=O)OC([C])([C])[C];293.1337:[C]1[C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2OC(=O)[O])[C][C]1[C];301.1403:[C]=1[C][C][C](C([C])([C])C1[C])[C]([C])[C][C]C2=[C]C(=O)O[C]2O[C]=O;302.143:[C]=1[C][C][C](C([C])([C])C1[C])[C]([C])[C][C]C2=[C]C(=O)O[C]2O[C]=O;303.186:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C3=[C]C(=O)O[C]3[O])[C]1;333.1603:[C]1[C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2OC(=O)[O])[C]C1([C])C([C])=[C] 418.271924316 CNP0078855 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H6O2+H]+H+;171.0621:[C8H11O4]+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA UJVJNBBSPRJHGY 309.50437303977486 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0078855 0.8119113813344387
0.7871988884036554 InChI=1S/C25H38O5/c1-13(27)20-17(28)10-15-14-6-7-18-23(2,3)8-5-9-25(18,12-26)16(14)11-19-24(15,4)21(20)22(29)30-19/h14-21,26,28H,5-12H2,1-4H3 1244.0;1392.0;1244.0;1392.0;1392.0;1144.0;1044.0;1044.0;796.0 2 83.0107:[C]([C])([C][C]=O)[O];112.0495:[C]1([C])[C]([C])[C]C(=O)O1;123.0794:[C]1[C][C][C]([C][O])[C][C]1[C];171.0621:C([C])([C]([C]([C])[O])[C]C(=O)O[C])=O;293.1337:C([C])([C]1[C]([C][C]2[C][C]([C][C]3C2([C])[C]1C(=O)O3)[C][C][O])[O])=O;301.1403:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C][C]1)C34[C])[O];302.143:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C][C]1)C34[C])[O];303.186:[C]1[C][C]2[C]C3([C])[C]([C][C]2C4([C][C][C][C]([C])[C]14)[C][O])OC([C]3)=O;333.1603:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C]([C][O])[C]1)C34[C])[O] 418.2719243159999 CNP0079188 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AIWIFJDENQTYMW 308.84620315223816 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0079188 0.8279161392731069
0.7317856019590899 InChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3 696.0;908.0;1056.0;896.0;1308.0;1308.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C]=[C])C(=[C][C][C])[C][O];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;293.1337:[C]([C]=[C][C]([C][C][C])[O])C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O];301.1403:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])[C]=[C][C][C]1C(=[C]C(=O)O1)[C][O];302.143:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])[C]=[C][C][C]1C(=[C]C(=O)O1)[C][O];333.1603:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O] 418.271924316 CNP0133996 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H20O5]+H+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA BTSJKOQHESKBDD 287.1055942988683 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0133996 0.8476428153562245
0.6915244303656688 InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3 908.0;896.0;796.0;1056.0;1308.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C]=C([C])[C][O])[C][O];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];171.0621:[C]([C]=[C][C][O])[C](C(=[C])[C]([O])[O])[O];293.1337:[C]([C][C]C(=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])[C][O])=[C][C][C][C];301.1403:[C]([C][C][C]=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])=C([C])[C][C][C]=[C][C];302.143:[C]([C][C][C]=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])=C([C])[C][C][C]=[C][C];333.1603:[C]([C][C]C(=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])[C][O])=C([C])[C][C][C]=[C][C] 418.271924316 CNP0133989 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H10O2-2H]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;293.1337:[C16H20O5]+H+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA KSNNYMFBQQASJN 271.3097005745967 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 8 14 1203 1203_CNP0133989 0.8126981117693135
0.6886443594646017 InChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3 696.0;908.0;796.0;896.0;1308.0;1244.0;1144.0;1308.0;1044.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;301.1403:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=[C][C];302.143:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=[C][C];303.186:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C][C]([C])[C];333.1603:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=C([C])[C][O] 418.271924316 CNP0330392 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BKHHGIGVYWPIJC 270.1797460285383 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0330392 0.8244858243140561
0.6684029417696201 InChI=1S/C25H38O5/c1-3-19(14-15-26)10-12-22(27)13-11-20-17-21(7-6-16-29-2)25(28)24(18-20)30-23-8-4-5-9-23/h10,12,17-19,23,26,28H,3-9,11,13-16H2,1-2H3 2020.0;696.0;696.0;1172.0;908.0;708.0;808.0 2 83.0107:[C]([C])O[c][c][O];112.0495:[C](=[C][C][C][C][O])[C]=O;123.0794:[C]([C])[C]([C]=[C]C([C])=O)[C];301.1403:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C])=O)[c]c([C][C][C][O])c2[O];302.143:[C]([C])[C]([C]=[C]C([C][C]c1[c]c([C][C])c(c([c]1)[O])[O])=O)[C][C][O];303.186:[C]([C])[C]([C]=[C]C([C][C]c1[c]c([C][C][C]O[C])c([c][c]1)[O])=O)[C];333.1603:[C]([C][C]O[C])c1[c]c([C][C]C([C]=[C][C]([C])[C][C][O])=O)[c]c(c1[O])[O] 418.2719243159999 CNP0092237 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA QUNWGHNYFLHDHO 262.2383158593585 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0092237 0.7065926527720244
0.6682494991190898 InChI=1S/C25H38O5/c1-22(2)8-5-9-25(13-26)15(22)6-10-23(3)16(25)7-11-24(4)17(23)12-14(27)18-19(24)21(29)30-20(18)28/h14-17,21,26-27,29H,5-13H2,1-4H3 1256.0;1768.0;1244.0;1492.0;1392.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])[C]([C])[C][C]([O])[O];123.0794:[C]1[C][C][C]([C][O])[C][C]1[C];171.0621:C1([C][O])=C([C]([O])OC1=O)[C]([C])[C];293.1337:[C]1[C][C]([C]([C])[C]2[C][C](C3=C([C]([O])OC3=O)C12[C])[O])[C][C][O];301.1403:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C];302.143:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C];333.1603:[C]1[C][C][C]([C][O])[C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C] 418.271924316 CNP0120375 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H9O2-H]+;123.0794:[C8H13O-2H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA VLUSLHNYJYPIJY 262.178114834286 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 8 14 1203 1203_CNP0120375 0.8520297321509851
0.6538737540395658 InChI=1S/C25H38O5/c1-16(2)11-21(29)30-15-25-10-7-20-23(3,4)8-6-9-24(20,5)22(25)19(28)12-17(13-26)18(25)14-27/h12-14,16,18-20,22,28H,6-11,15H2,1-5H3 796.0;1539.0;1244.0;796.0;1592.0;348.0;796.0 2 83.0107:[C](=[C][C][O])[C]=O;112.0495:C(=[C][C][O])([C])[C][C]=O;149.0236:C1(=[C][C]([C][C][C]1[C]=O)[O])[C]=O;293.1337:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)C(=[C][C]([C]1)[O])[C]=O;302.143:[C]1[C][C][C]([C])[C]C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)C(=[C])[C]=O;303.186:[C]1[C][C]C2([C])[C]([C][C][C]3[C]([C]=O)C(=[C][C]([C]23)[O])[C]=O)C1([C])[C];333.1603:[C]1[C][C][C]([C])[C]2[C]([C]=C([C]=O)[C]([C]=O)C12[C]OC([C][C]([C])[C])=O)[O] 418.2719243159999 CNP0427382 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H6O2+H]+H+;149.0236:[C8H7O3-2H]+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA BCLPBCMNTNYMKB 256.5379972595533 83.0107_345.8;112.0495_468.8;149.0236_584.0;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0427382 0.9090094810451915
0.6529730746571136 InChI=1S/C25H38O5/c1-15(2)11-20(27)30-14-25-10-7-19-23(3,4)8-6-9-24(19,5)21(25)18(26)12-16-17(25)13-29-22(16)28/h12,15,17-19,21,26H,6-11,13-14H2,1-5H3 960.0;1516.0;1244.0;796.0;1592.0;348.0;796.0 2 83.0107:[C]1[C]OC([C]1)=O;112.0495:C(=[C][C][O])([C][C])[C]=O;149.0236:C12=[C][C]([C][C][C]2[C]OC1=O)[O];293.1337:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]2[C]OC(C2=[C][C]([C]1)[O])=O;302.143:[C]1[C][C][C]([C])[C]C1([C]OC([C][C]([C])[C])=O)[C]2[C]OC(C2=[C])=O;303.186:[C]1[C][C]C2([C])[C]([C][C][C]3[C]4[C]OC(C4=[C][C]([C]23)[O])=O)C1([C])[C];333.1603:[C]1[C][C][C]([C])[C]2[C]([C]=C3[C]([C]OC3=O)C12[C]OC([C][C]([C])[C])=O)[O] 418.2719243159999 CNP0436666 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H6O2+H]+H+;149.0236:[C8H7O3-2H]+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA ZQQHCEMYZRTQFU 256.18462861075864 83.0107_345.8;112.0495_468.8;149.0236_584.0;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0436666 0.9774971272451917
0.6498552144914778 InChI=1S/C25H38O5/c1-22(2)8-5-9-23(3)17(22)6-10-24(4)18(23)7-11-25(14-26)19(24)13-16(30-25)15-12-20(27)29-21(15)28/h12,16-19,21,26,28H,5-11,13-14H2,1-4H3 808.0;1144.0;796.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1[C][C]C([C])([C][O])O1;293.1337:[C]([C])C1([C])[C][C][C]C2([C][O])[C]1[C][C](C3=[C]C(=O)O[C]3[O])O2;301.1403:[C]1[C][C][C]([C])[C]2[C][C][C]3[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C];302.143:[C]1[C][C][C]([C])[C]2[C][C][C]3[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C];333.1603:[C]1[C][C][C]([C])[C]2[C][C]C3([C][O])[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C] 418.271924316 CNP0087688 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;293.1337:[C16H22O5-H]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AMIQGLQWLCFFRC 254.96138085431303 83.0107_345.8;112.0495_468.8;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0087688 0.8589664392322297
0.6174110044730866 InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3 808.0;696.0;1244.0;1244.0;1144.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]1[C][C]([C])[C]C1([C][C])[O];301.1403:[C]([C])=C([C])C(=O)O[C]1[C]=C([C])[C][C]([C][C]1[C])OC(C([C])=[C])=O;302.143:[C]([C])=C([C])C(=O)O[C]1[C]=C([C])[C][C]([C][C]1[C])OC(C([C])=[C])=O;303.186:[C]1[C]C2([C])[C][C]=C([C])[C][C]([C]2C1([C]([C])[C])[O])OC(C([C])=[C])=O;333.1603:[C]1[C]C2([C])[C]([C]=C([C])[C][C]([C]2C1([C]([C])[C])[O])OC([C][C])=O)O[C]=O 418.271924316 CNP0183261 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA FVVSHRMUDMBKFA 242.23235998542717 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0183261 0.9375662443889019
0.5920613389403733 InChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3 808.0;908.0;1044.0;1244.0;1144.0;1416.0;1044.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])C1=[C]C(=O)O[C]1;123.0794:[C]([C]C([C])=[C])[C]C([C])=O;301.1403:[C]([C][C]=C([C])[C][C][C]C([C])=O)[C]=[C][C][C]C1=[C]C(=O)O[C]1[O];302.143:[C]([C][C]=C([C])[C][C][C]C([C])=O)[C]=[C][C][C]C1=[C]C(=O)O[C]1[O];303.186:[C]([C][C]=C([C])[C][C][C]C([C])=O)C([C])=[C][C][C]C(=[C][C]=O)[C][O];333.1603:[C]([C][C]=C([C])[C][C][C](C([C])=O)[C][O])[C]=[C][C][C]C1=[C]C(=O)O[C]1[O] 418.2719243159999 CNP0307711 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BDWHNXBIFYPWRV 232.2867819792968 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0307711 0.8308092801791092
0.591889806654263 InChI=1S/C25H38O5/c1-16-14-19(27)29-25(16,28)13-12-22(4)11-8-18-23(5)10-7-9-21(2,3)20(23)17(26)15-24(18,6)30-22/h12-14,17-18,20,26,28H,7-11,15H2,1-6H3 808.0;1056.0;1244.0;1256.0;1768.0;1604.0;796.0;1592.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C](=[C])C(C([C])=[C])([O])[O];123.0794:[C]1[C][C]C([C])([C])O[C]1[C];149.0236:[C](=[C][C][C])C1([C]=[C]C(=O)O1)[O];171.0621:[C](=[C][C]([C])[O])C([C][C])([O])O[C]=O;227.2:[C]1([C]C([C])([C]([C])C([C])([C])[C]1C([C])([C])[C])[O])[O];293.1337:[C]1[C][C]C([C])([C][C][O])OC1([C])[C]=[C]C2(C([C])=[C]C(=O)O2)[O];302.143:[C]1[C][C]([C]([C])[C])C([C])([C])OC1([C])[C]=[C]C2(C([C])=[C]C(=O)O2)[O];333.1603:[C]1[C][C]2[C]([C])[C][C]([C]C2([C])OC1([C])[C]=[C]C3(C([C])=[C]C(=O)O3)[O])[O] 418.271924316 CNP0303593 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H9O4+H]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA JDGXUUFIFAKRTF 232.2194837449324 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0303593 0.7872585720894891
0.591889806654263 InChI=1S/C25H38O5/c1-15-12-20(28)29-17(15)13-19(27)24(5)11-8-18-23(4)10-7-9-22(2,3)21(23)16(26)14-25(18,6)30-24/h12-13,16,18-19,21,26-27H,7-11,14H2,1-6H3 808.0;1056.0;1244.0;1256.0;1768.0;1604.0;796.0;1592.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])(=[C])C(=[C][C][O])[O];123.0794:[C]1[C][C]C([C])([C])O[C]1[C];149.0236:[C]1=[C]C(=O)OC1=[C][C]([C][C])[O];171.0621:[C]([C])C(=[C][C]([C]([C])[O])[O])O[C]=O;227.2:[C]1([C]C([C])([C]([C])C([C])([C])[C]1C([C])([C])[C])[O])[O];293.1337:[C]1[C][C]C([C])([C][C][O])OC1([C])[C]([C]=C2C([C])=[C]C(=O)O2)[O];302.143:[C]1[C][C]([C]([C])[C])C([C])([C])OC1([C])[C]([C]=C2C([C])=[C]C(=O)O2)[O];333.1603:[C]1[C][C]2[C]([C])[C][C]([C]C2([C])OC1([C])[C]([C]=C3C([C])=[C]C(=O)O3)[O])[O] 418.271924316 CNP0360799 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H9O4+H]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA HXIGCIAAEQXXQZ 232.2194837449324 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0360799 0.756774908867018
0.5711908019129205 InChI=1S/C25H38O5/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)14-20(28)25(5)19(24)13-16(27)15(8-12-26)21(29)30-25/h8,12,16-20,27-28H,6-7,9-11,13-14H2,1-5H3 708.0;1392.0;1308.0;796.0;1592.0;1244.0;796.0 2 83.0107:[C]([C]=[C][C]=O)=O;112.0495:[C]([C]=[C][C]([C][C])[O])=O;171.0621:[C]1([C][C]C([C])([C][O])OC([C]1)=O)[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C(=[C][C]=O)C(=O)O2)[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])OC([C]=[C][C]=O)=O)[O];303.186:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C]3)O[C]=O)[O])[C]1[C];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C(=[C][C]=O)C(=O)O3)[O])C12[C])[O] 418.271924316 CNP0182442 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;171.0621:[C8H10O4]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H29O3-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA RPIROHTYJARXSQ 224.0985258554241 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0182442 0.8915207183367105
0.5510934932651425 InChI=1S/C25H38O5/c1-15(11-19(27)22-17(3)13-21(29)30-22)7-8-18-16(2)12-20(28)23-24(4,14-26)9-6-10-25(18,23)5/h11,13,18-20,22-23,26-28H,2,6-10,12,14H2,1,3-5H3 696.0;908.0;1044.0;1144.0;1244.0;1144.0;1256.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:C1(=[C])[C][C]([C][C]([C])[C]1)[O];227.2:[C]([C])[C]C1([C])[C][C][C]C([C])([C][O])[C]1[C]([C])[O];301.1403:[C]([C][C]=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C]2C(=[C])[C][C]([C][C]2[C])[O];302.143:[C]([C][C]=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C]2C(=[C])[C][C]([C][C]2[C])[O];303.186:[C]([C]C([C])=[C][C][C]1C([C])=[C]C(=O)O1)[C]2C(=[C])[C][C]([C][C]2[C])[O] 418.271924316 CNP0221530 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;227.2:[C14H25O2+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H24O3+2H]+H+ UHFFFAOYSA TWNFADMNOYVISL 216.213634805804 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;301.1403_999.0;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0221530 0.7674483846013267
0.5459279078437458 InChI=1S/C25H38O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,9,13,18,20,22,26-27,29H,6,8,10-12,14-15H2,1-5H3 808.0;1244.0;1156.0;1144.0;1244.0;1144.0;1256.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C]([C]=[C][C])=[C]O[C]=O;123.0794:[C]([C]=[C][C])=C(C([C])=[C])[O];227.2:[C]1[C][C]C([C])([C]([C])C([C])([C])[O])[C]C1([C])[C][O];301.1403:[C]([C]=[C][C][C][C]1[C]([C])[C][C]([C]C1([C])[O])[O])=C2C([C])=[C]C(=O)O2;302.143:[C]([C]=[C][C][C][C]1[C]([C])[C][C]([C]C1([C])[O])[O])=C2C([C])=[C]C(=O)O2;303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])=C2C([C])=[C]C(=O)O2 418.271924316 CNP0126806 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H9O+H]+H+;227.2:[C14H25O2+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H24O3+2H]+H+ UHFFFAOYSA UQABFAYKAMYBGT 214.1869913895612 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;301.1403_999.0;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0126806 0.668129527092583
0.5318995958437619 InChI=1S/C25H38O5/c1-9-15(5)23(27)29-21-19(14(3)4)13-25(8)17(7)11-18(26)12-20(25)22(21)30-24(28)16(6)10-2/h10,15,17,19-22H,3,9,11-13H2,1-2,4-8H3 808.0;696.0;796.0;1044.0;1044.0;708.0;796.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]1([C])[C]C([C][C][C]1[C])=O;171.0621:[C]([C])[C]([C])C(=O)O[C][C]O[C]=O;293.1337:[C]([C])=C([C])C(=O)O[C]([C]1[C]C([C][C]([C])[C]1[C])=O)[C]O[C]=O;303.186:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C]C([C][C]2[C]([C]1)OC(C([C])=[C])=O)=O;333.1603:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C]C([C][C]2[C]([C]1OC([C][C])=O)O[C]=O)=O 418.271924316 CNP0312791 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;293.1337:[C16H21O5]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AZVKLIRHDVAFGU 208.6831842048026 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0312791 0.8120033636541205
0.5251406631650941 InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)22(4,5)17-13-19(27)25(8)16(24(17,20)7)11-12-23(6,10-2)30-25/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3 808.0;696.0;1044.0;1256.0;1508.0;808.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C](=[C])[C]1[C][C][C][C]([C])O1;293.1337:[C]1([C])C2([C])[C]([C]C(C1([C])[O])=O)C([C])([C])[C]([C][C]2O[C]=O)[O];302.143:[C](=[C])C1([C])[C][C][C]2C([C])([C][C]C(C2([C])O1)=O)[C]OC([C][C])=O;303.186:[C](=[C])C1([C])[C][C][C]2C3([C])[C]([C]C(C2([C])O1)=O)[C]([C])[C]([C][C]3)[O];333.1603:[C](=[C])[C]([C])OC1([C])[C]C2([C])[C]([C]C1=O)C([C])([C])[C]([C][C]2O[C]=O)[O] 418.271924316 CNP0292020 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA PJBKSBHTBDKPOF 206.0314138251451 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0292020 0.8303529155972397
0.508654360901216 InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)11-12-24(8)20(30-23(27)18(7)10-2)14-25(28,15(3)4)21(19)24/h9-11,15,19-21,28H,12-14H2,1-8H3 808.0;696.0;1244.0;1508.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];293.1337:[C]([C])=C([C])C(=O)O[C]1[C]C([C]([C])[C])([C]([C]O[C]=O)[C]1[C])[O];302.143:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C]=C([C])[C][C]([C]1)OC([C][C])=O;303.186:[C]1[C]=C([C])[C][C]([C]2C1([C])[C][C]C2([C]([C])[C])[O])OC(C([C])=[C])=O;333.1603:[C]1[C]=C([C])[C][C]([C]2C1([C])[C]([C]C2([C]([C])[C])[O])O[C]=O)OC([C][C])=O 418.271924316 CNP0303897 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;293.1337:[C16H23O5-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA LBJPCDBPHHIOKJ 199.5632493838254 83.0107_345.8;112.0495_468.8;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0303897 0.8998910807719211
0.5079683735499385 InChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29) 1244.0;1144.0;1392.0;1044.0;1244.0;708.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C](=[C])[C]=C([C])[C][C][C][O];171.0621:[C]([C])[C]C(=O)O[C][C]([C])C(=O)[O];293.1337:[C]1[C][C](C([C])([C]2[C]([C][C][C]([C])C12[C])[O])C(=O)[O])OC([C])=O;303.186:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C2([C])[C][C][C]C3([C])C(=O)[O])[O])[C]1;333.1603:[C]1[C][C]=C([C])[C]2[C][C]([C]3C([C])([C][C][C](C3([C])C(=O)[O])O[C]=O)[C]12)[O] 418.271924316 CNP0216721 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;171.0621:[C8H11O4]+;293.1337:[C16H23O5-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA WPAPOTTYBLXJHT 199.2941120768837 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0216721 0.8098241354390545
0.4967095189833271 InChI=1S/C25H38O5/c1-8-16(3)23(29)30-22-21(28)18(5)24(6,13-12-15(2)14-20(26)27)19-11-9-10-17(4)25(19,22)7/h8,10,15,18-19,22H,9,11-14H2,1-7H3,(H,26,27) 808.0;696.0;1156.0;1244.0;348.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]([C][C]([C])[C][C]=O)[C][C];293.1337:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])C([C]OC(C([C])=[C])=O)=O;303.186:[C]([C])=C([C])C(=O)O[C]1C([C]([C])[C]([C])[C]2[C][C][C]=C([C])C21[C])=O;333.1603:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)OC(C([C])=[C])=O)=O 418.271924316 CNP0321163 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;293.1337:[C16H23O5-2H]+;303.186:[C19H27O3]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA XCQRBNYBYVJECB 194.87686182924597 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0321163 0.8437677640634428
0.4647978483645415 InChI=1S/C25H38O5/c1-17(2)13-23(29)30-16-25-12-10-19(4)24(5,11-9-18(3)14-22(27)28)21(25)8-6-7-20(25)15-26/h7,13,15,18-19,21H,6,8-12,14,16H2,1-5H3,(H,27,28) 808.0;448.0;1144.0;1144.0;348.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]=1[C][C][C][C]([C])C1[C]=O;227.2:[C]([C])[C]C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C])[C];303.186:[C]=1[C][C][C]2[C]([C])[C]([C])[C][C]C2([C]OC([C]=C([C])[C])=O)C1[C]=O;333.1603:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C][C]C([C]O[C]=O)(C(=[C])[C]=O)[C]1 418.2719243159999 CNP0107986 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;227.2:[C14H25O2+H]+H+;303.186:[C19H27O3]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA QCBBYPFNMFFJJJ 182.35677516240227 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0107986 0.8581184937013061
0.4645332470942874 InChI=1S/C25H38O5/c1-17-6-11-24-16-22(24,2)9-4-5-20(24)23(17,3)10-7-18-8-12-25(29,30-15-18)19(14-26)13-21(27)28/h8,14,17,19-20,29H,4-7,9-13,15-16H2,1-3H3,(H,27,28) 708.0;696.0;1504.0;696.0;1244.0;1044.0;1492.0 2 83.0107:[C]([C][C]=O)[C]=O;112.0495:[C]1[C]=C([C])[C]O[C]1[O];123.0794:[C]([C]C(=[C][C])[C][O])[C][C];171.0621:[C]1[C]=[C][C]OC1([C][C]C(=O)[O])[O];293.1337:[C]([C]C1=[C][C]C([C]([C]C(=O)[O])[C]=O)([O])O[C]1)[C]([C])[C][C][C];303.186:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C]C3=[C][C]C([C][C]=O)([O])O[C]3;333.1603:[C]([C]C1=[C][C]C([C]([C]C(=O)[O])[C]=O)([O])O[C]1)[C]([C])[C]([C])[C]2[C][C]2[C] 418.271924316 CNP0234773 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H23O5-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA WAKQLWZVOPYDRL 182.25296264580567 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0234773 0.7642511012935358
0.4630714436915895 InChI=1S/C25H38O5/c1-22(2)8-5-9-23(3)17(22)6-10-24(4)18(23)7-11-25(28)14-29-16(13-19(24)25)15-12-20(26)30-21(15)27/h12,16-19,21,27-28H,5-11,13-14H2,1-4H3 808.0;1144.0;1492.0;796.0;1604.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1[C][C]C([C])([C]O1)[O];171.0621:C1(=[C]C(=O)O[C]1[O])[C]([C][C])O[C];293.1337:[C]([C])C1([C])[C][C][C]C2([C]O[C]([C][C]12)C3=[C]C(=O)O[C]3[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C][C]([C]([C][C]C3=[C]C(=O)O[C]3[O])C12[C])[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C]C3([C]O[C]([C][C]3C12[C])C4=[C]C(=O)O[C]4[O])[O] 418.271924316 CNP0334499 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA UAVYWRNMUKTRDT 181.67944502868377 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0334499 0.7626332968964715
0.4576150379869249 InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,20,26-28H,6-12H2,1-5H3 1256.0;1668.0;1492.0;796.0;1592.0;796.0 2 83.0107:[C]1=[C][C]OC1=O;112.0495:[C]([C])([C]([C])[C][C]=O)[O];171.0621:[C]([C])([C]([C])C1=[C][C]([O])OC1=O)[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C3=C2C(=O)O[C]3[O])[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])C3=[C][C]([O])OC3=O)[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C4=C3C(=O)O[C]4[O])[O])C12[C])[O] 418.271924316 CNP0426551 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H7O2]+H+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA XOOYWQIVYHRNAO 179.53870244181195 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0426551 0.7888334300473875
0.4571291951215179 InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3 1256.0;1768.0;1492.0;796.0;1592.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])([C]([C])[C][C][O])[O];171.0621:[C]([C])([C]([C])C1=[C]C(=O)O[C]1[O])[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C3=C2[C]([O])OC3=O)[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])C3=[C]C(=O)O[C]3[O])[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C])[O] 418.271924316 CNP0151311 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H9O2-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA GAQSWPYYPSDAAV 179.34808895579212 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0151311 0.7740925130666277
0.4447149201216217 InChI=1S/C25H38O5/c1-8-18(5)24(27)29-15-20(7)23-21(26)13-16(3)11-10-12-17(4)14-22(23)30-25(28)19(6)9-2/h8-9,12-13,20-23,26H,10-11,14-15H2,1-7H3 808.0;448.0;1044.0;1244.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]=[C][C][O];293.1337:[C]([C])=C([C])C(=O)O[C]([C])[C]([C]([C])[C]OC(C([C])=[C])=O)[C][O];303.186:[C]1[C][C]=C([C])[C][C][C]([C]([C])[C]OC(C([C])=[C])=O)[C]([C]=C1[C])[O];333.1603:[C]1[C][C]=C([C])[C][C]([C]([C]([C])[C]OC([C][C])=O)[C]([C]=C1[C])[O])O[C]=O 418.271924316 CNP0149864 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA YUEOTHPHUBXRFE 174.4775260585543 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0149864 0.8607825085132845
0.4371229391957644 InChI=1S/C25H38O5/c26-23-18-15-22(16-19-23)17-20-25(29)30-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(27)28/h15-20,26H,1-14,21H2,(H,27,28) 796.0;696.0;908.0;1684.0;348.0;348.0 2 83.0107:[C](=[C])C(=O)O[C];112.0495:[C]([C])[C]OC([C]=[C])=O;123.0794:[C]([C])[C][C][C][C][C][C]=O;149.0236:[c]([c][c][C]=[C]C(=O)[O])c([c])[O];227.2:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]C(=O)[O];303.186:[C]([C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O)[C] 418.271924316 CNP0172161 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;149.0236:[C8H6O3-H]+;227.2:[C14H27O2]+;303.186:[C19H27O3]+ UHFFFAOYSA IZLJZZQDIZKMMG 171.49892113685513 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;227.2_522.6;303.186_338.1 6 14 1203 1203_CNP0172161 0.6372923463241517
0.4338660309613983 InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)24(7)16-11-12-23(6,10-2)30-25(16,8)19(27)13-17(24)22(20,4)5/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3 808.0;696.0;1044.0;1256.0;808.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C](=[C])[C]1[C][C][C][C]([C])O1;293.1337:[C]1([C])C2([C])[C]([C]C(C1([C])[O])=O)C([C])([C])[C]([C][C]2[O])O[C]=O;303.186:[C](=[C])C1([C])[C][C][C]2C3([C])[C]([C]C(C2([C])O1)=O)[C]([C])[C][C][C]3[O];333.1603:[C](=[C])[C]([C])OC1([C])[C]C2([C])[C]([C]C1=O)C([C])([C])[C]([C][C]2[O])O[C]=O 418.271924316 CNP0296415 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA ZZEBQVDEECYCPL 170.22111986322906 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0296415 0.7765912553259292
0.4335901223625394 InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3 808.0;696.0;1044.0;896.0;796.0;1160.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]1[C]([C])O1;302.143:[C]1[C]C(=[C][C][C]([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=[C][C])=O)[C][O];303.186:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=C([C])[C])=O;333.1603:[C]1[C]C(=[C][C]C([C])([C][C][C][O])[C]=[C][C](C2([C])[C]1O2)OC([C])=O)[C][O] 418.271924316 CNP0309478 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA DKSGHWFSPWAVLA 170.11287107829057 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0309478 0.8044167332722404
0.4295362736201056 InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3 808.0;696.0;1044.0;896.0;796.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]1[C]([C])O1;302.143:[C]1[C]C(=[C][C][C]([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=[C][C])=O)[C][O];303.186:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=C([C])[C])=O;333.1603:[C](=[C][C]C([C])([C][C]=[C][C][O])[C]=[C][C](C1([C])[C]O1)O[C]=O)C([C])([C])[O] 418.271924316 CNP0248133 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA ISSYTMWXBGIZDF 168.52240161663636 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0248133 0.8043840830475577
0.4193569062693168 InChI=1S/C21H34N6O3/c1-15(28)22-8-9-23-20(29)18-13-26-10-5-16(18)11-17(26)12-27-14-19(24-25-27)21(30)6-3-2-4-7-21/h14,16-18,30H,2-13H2,1H3,(H,22,28)(H,23,29) 1101.0;1326.0;896.0;808.0;1044.0 2 112.0495:c1([c]nnn1)[C]([C])[O];123.0794:[C]1[C][C][C]C([C]1)([c][c])[O];302.143:[C]([C]N=[C][O])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c][c]nn3)[O];303.186:[C]([C]N=[C][C])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c][c]nn3)[O];333.1603:[C]([C]N=[C][O])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c]c([C][O])nn3)[O] 418.269238948 CNP0013393 C21H34N6O3 112.0495:[C4H4N3O+H]+H+;123.0794:[C8H12O-H]+;302.143:[C14H20N6O2-2H]+;303.186:[C15H21N6O+H]+H+;333.1603:[C15H21N6O3]+ UHFFFAOYSA XNWNYNLTXJJMHD 164.5286727088652 112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0013393 0.528374103688998
0.3977719864410985 InChI=1S/C25H38O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15,24,26-28H,4-6,8-9,12,14,16-18H2,1-3H3 696.0;908.0;796.0;896.0;1308.0;896.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]=C([C])[C][O])[C]=[C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;302.143:[C]([C][C]C([C])=[C][C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C];303.186:[C]([C][C]C([C])=[C][C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C] 418.271924316 CNP0241962 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA QYNVMFGBDSWBRM 156.06013873035647 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0241962 0.6343711644244195
0.3977719864410985 InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3 696.0;908.0;796.0;896.0;1308.0;896.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C]C([C])=[C])[C]([C]=[C])[O];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;302.143:[C]([C][C]=[C][C])[C]=[C][C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O];303.186:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O] 418.271924316 CNP0279079 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA XNMRMIQHFBZNQK 156.06013873035647 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0279079 0.6662281070495449
0.3757727220281199 InChI=1S/C25H38O5/c1-15(6-9-21(28)23(2,3)29)17-10-11-24(4)12-19-22(20(27)13-25(19,5)30)16(14-26)7-8-18(17)24/h6-7,9,14-15,17-19,21-22,28-30H,8,10-13H2,1-5H3 1656.0;696.0;908.0;1244.0;1144.0;348.0 2 83.0107:[C]([C]=O)[C][C]=O;112.0495:C1([C]C([C])([C][C]1)[O])=O;123.0794:[C](=[C][C][C])[C]C([C])([C])[O];149.0236:C(=[C])([C]=O)[C]1[C][C]([C]C1=O)[O];227.2:[C](=[C][C]([C])[C][C][C][C]([C])[C])[C](C([C])([C])[O])[O];303.186:[C]1[C]=C([C]=O)[C]2[C]([C]C3([C])[C][C][C]([C][C])[C]13)C([C])([C]C2=O)[O] 418.2719243159999 CNP0086448 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;227.2:[C14H25O2+H]+H+;303.186:[C19H27O3]+ UHFFFAOYSA ULZUWKJCVZFDGB 147.42904259165533 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;227.2_522.6;303.186_338.1 6 14 1203 1203_CNP0086448 0.6446760930097828
0.3694554416462988 InChI=1S/C25H38O5/c1-15(2)12-20(26)30-19-8-9-22(4)18(23(19,5)21(27)28)7-10-24-13-16(3)17(14-24)6-11-25(22,24)29/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,27,28) 1244.0;1144.0;1144.0;1044.0;708.0;1044.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C]1[C][C]2[C][C]([C]=[C]2)[C]1[O];171.0621:[C]([C])[C]C(=O)O[C][C]([C])C(=O)[O];303.186:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C][C]([C][C]C3(C12[C])[O])[C]4)C(=O)[O];333.1603:[C]1[C][C](C([C])([C]2[C][C]C3([C]=C([C])[C][C]3)[C](C12[C])[O])C(=O)[O])O[C]=O 418.2719243159999 CNP0134655 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H11O4]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA AYDZRQYYCPUVMQ 144.95054816170244 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0134655 0.7218765555673902
0.3610860788427021 InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28) 808.0;696.0;796.0;896.0;896.0;808.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C]=C([C])[C])O[C]=O;123.0794:[C]([C][C]=C([C])[C][O])[C]=[C];171.0621:[C]([C]=[C])OC(C([C])=[C]C(=O)[O])=O;302.143:[C]([C][C]=[C][C])[C]=[C][C][C]C([C])=[C][C]OC(C([C])=[C]C(=O)[O])=O;303.186:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C][C]=O)=O 418.271924316 CNP0203555 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H8O4+2H]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA OYLSINCAGYDFBO 141.66694860030552 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;302.143_307.4;303.186_338.1 6 14 1203 1203_CNP0203555 0.5958508017835225
0.3585778153010974 InChI=1S/C23H35N3O4/c1-29-21-7-3-2-6-19(21)25-16-14-24(15-17-25)13-10-18-8-9-20(27)22(30-18)23(28)26-11-4-5-12-26/h2-3,6-7,18,20,22,27H,4-5,8-17H2,1H3/p+1 1213.0;896.0;710.0;1506.0;1784.0;1320.0 2 83.0107:[C]([C])([C][C]=O)[O];112.0495:[C]1[C][C]([C])O[C][C]1[O];123.0794:[c]1[c][c]c(c([c]1)O[C])[N];302.143:[c]1[c][c]c(c([c]1)O[C])N2[C][C][N+]([C][C][C]O[C]C([N])=O)[C][C]2;303.186:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+]3[C][C]N([C][C]3)[c])O2)=O;333.1603:[c]1[c][c]c(c([c]1)O[C])[N][C][C][N+][C][C][C]2[C][C][C]([C](C([N])=O)O2)[O] 418.27003305209 CNP0045210 C23H36N3O4+ 83.0107:[C4H5O2-2H]+;112.0495:[C6H10O2-2H]+;123.0794:[C7H7NO+H]+H+;302.143:[C16H22N3O3-2H]+;303.186:[C17H27N3O2-2H]+;333.1603:[C17H24N3O4-H]+ UHFFFAOYSA OOKNVPSSDDFXNG 140.68286734366052 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0045210 0.516699791746311
0.3575191070079974 InChI=1S/C25H38O5/c1-17(10-7-11-20(24(29)30)16-23(27)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,19,21H,6-8,11-15H2,1-5H3,(H,27,28)(H,29,30) 696.0;1060.0;796.0;896.0;1044.0;1044.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C][C][C]C(=[C])C(=O)[O];123.0794:[C]1[C]C([C][C]C1([C])[C])=O;171.0621:[C]([C][C]C(=[C]C(=O)[O])C(=O)[O])=[C];303.186:[C]([C][C]=C([C])[C][C][C][C]([C])[C]=O)C([C])=[C][C][C]C(=[C])C(=O)[O];333.1603:[C]([C][C]=C([C])[C][C][C][C]([C])[C]=O)[C]=[C][C][C]C(=[C]C(=O)[O])C(=O)[O] 418.271924316 CNP0430660 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H6O2+H]+H+;123.0794:[C8H12O-H]+;171.0621:[C8H8O4+2H]+H+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA KDHQVPXRPYDYFP 140.26749831635817 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0430660 0.6301672572336867
0.3472861734027569 InChI=1S/C23H35N3O4/c1-3-16-14-25(15-19-4-5-20(30-2)13-21(19)27)9-6-18(16)12-22(28)26-10-7-17(8-11-26)23(24)29/h4-5,13,16-18,27H,3,6-12,14-15H2,1-2H3,(H2,24,29)/p+1 1584.0;1224.0;896.0;1201.0;1672.0 2 83.0107:c([c])([c][c][O])[O];112.0495:[c]([c])c([c][c][O])O[C];123.0794:[C]1[C][C][C][C]N1C([C])=O;301.1403:[c]1[c]c([C]N2[C][C][C]([C]C([N][C])=O)[C]([C])[C]2)c([c]c1O[C])[O];303.186:[c][c][c][C]N1[C][C][C]([C]C(N2[C][C][C]([C][C]2)C(=[N+])[O])=O)[C][C]1 418.27003305209 CNP0212365 C23H36N3O4+ 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C7H11NO-2H]+;301.1403:[C17H23N2O3-2H]+;303.186:[C17H26N3O2-H]+ UHFFFAOYSA PWCIRXZHBPFAAL 136.25275345626775 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;303.186_338.1 5 14 1203 1203_CNP0212365 0.5093578267407745
0.346009530250715 InChI=1S/C25H38O5/c1-13(2)9-19(27)29-17-12-18(30-20(28)10-14(3)4)25(8)21-15(5)11-16(26)22(25)23(21)24(17,6)7/h11,13-14,17-18,21-23H,9-10,12H2,1-8H3 1244.0;1144.0;1756.0;708.0;696.0 2 83.0107:[C]([C])OC([C])=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C]([C])[C]1[C][C]([C]=O)[C]1[C];303.186:[C]([C])[C]C(=O)O[C]1[C][C]C2([C])[C]3C([C])=[C]C([C]2[C]3C1([C])[C])=O;333.1603:C1([C])=[C]C([C]2[C]3[C]1C2([C])[C]([C][C](C3([C])[C])OC([C])=O)OC([C])=O)=O 418.271924316 CNP0192813 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;303.186:[C19H26O3]+H+;333.1603:[C19H24O5]+H+ UHFFFAOYSA ZWWVWQYWISYRIM 135.7518808101084 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0192813 0.7674768742055997
0.3343077547293246 InChI=1S/C25H38O5/c1-23(2)9-5-10-25(4)18(23)8-11-24(3)16-13-17(15-12-20(26)30-22(15)28)29-21(27)14(16)6-7-19(24)25/h12,14,16-19,21-22,27-28H,5-11,13H2,1-4H3 808.0;1144.0;796.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1([C])[C][C][C]O[C]1[O];293.1337:[C]1[C][C]2[C]([C][C](C3=[C]C(=O)O[C]3[O])O[C]2[O])C([C])([C][C])[C]1;333.1603:[C]1[C][C]2[C]([C][C](C3=[C]C(=O)O[C]3[O])O[C]2[O])C4([C])[C][C][C][C]([C])[C]14 418.271924316 CNP0114907 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;293.1337:[C16H22O5-H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA KBXIJAUSPXZGMP 131.16085687300642 83.0107_345.8;112.0495_468.8;293.1337_476.4;333.1603_315.1 4 14 1203 1203_CNP0114907 0.6798104129073803
0.3177330116471213 InChI=1S/C25H38O5/c1-15(2)13-19(26)30-20-16(3)17-7-12-25(29)23(5)10-6-9-22(4,21(27)28)18(23)8-11-24(20,25)14-17/h15,17-18,20,29H,3,6-14H2,1-2,4-5H3,(H,27,28) 1044.0;1492.0;1539.0;708.0;1044.0 2 83.0107:[C](=[C])[C]O[C]=O;112.0495:[C]([C])C([C])([C])C(=O)[O];123.0794:[C]([C])([C])[C][C]O[C][C]=[C];303.186:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])C(=[C])[C]4)[C]1C(=O)[O];333.1603:[C]1[C][C]([C]([C])C(=O)[O])[C]([C])C2([C][C][C]3[C]C12[C](C3=[C])OC([C])=O)[O] 418.271924316 CNP0272160 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA UTHOMKGHTWOWNR 124.657993943991 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0272160 0.7090792929533093
0.3157725627059462 InChI=1S/C25H38O5/c1-7-17(3)23(29)30-21-12-13-24(5)19(10-8-16(2)14-22(27)28)18(4)9-11-20(24)25(21,6)15-26/h7,14,19-21,26H,4,8-13,15H2,1-3,5-6H3,(H,27,28) 796.0;448.0;1539.0;796.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C][C]C([C])=[C]C(=O)[O];123.0794:[C]([C])=C([C])[C]O[C][C][C];303.186:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C](C([C])([C][O])[C]12)OC(C([C])=[C])=O;333.1603:[C]([C]C([C])=[C]C(=O)[O])[C]([C]=[C])C1([C])[C][C][C](C([C])([C][O])[C]1)O[C]=O 418.271924316 CNP0420226 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA RFGKNIQKUIOMJZ 123.88883989553494 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0420226 0.7427022914312188
0.3120395896968942 InChI=1S/C25H38O5/c1-15(2)10-20(27)30-17-12-23(5)18(22(3,4)21(17)28)8-9-24-11-16(6-7-19(23)24)25(29,13-24)14-26/h10,16-19,26,29H,6-9,11-14H2,1-5H3 808.0;696.0;1044.0;808.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]1[C][C]2[C][C]([C][C]2[O])[C]1;303.186:[C]1[C][C]2[C]C3([C][C][C]4[C]([C])C([C][C]C4([C])[C]13)=O)[C]C2([C][O])[O];333.1603:[C]1[C][C]2C([C])([C])C([C]([C]C2([C])[C]C13[C][C]C([C]3)([C][O])[O])O[C]=O)=O 418.2719243159999 CNP0332217 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H10O]+H+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA PFDDHGHYPYBSLT 122.42426142966151 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0332217 0.617495588735124
0.3042592869261086 InChI=1S/C25H38O5/c1-7-23(28)30-22-13-18-12-20(27)14(2)8-9-21(29-17(5)26)16(4)19-10-11-25(22,6)24(19)15(18)3/h8,16,18-22,24,27H,3,7,9-13H2,1-2,4-6H3 1244.0;1044.0;1256.0;796.0;1244.0 2 83.0107:[C]([C])OC([C])=O;112.0495:[C]([C]=[C])[C]OC([C])=O;123.0794:[C]([C]=C([C])[C][O])[C][C][C];303.186:[C]([C])C(=O)O[C]1[C][C]([C][C](C([C])=[C])[O])C(=[C])[C]2[C][C][C]C12[C];333.1603:[C]1[C][C]([C]([C])[C]OC([C])=O)[C]2C(=[C])[C]([C][C][O])[C][C](C12[C])O[C]=O 418.2719243159999 CNP0180453 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA XTMOFLWTKKKLJA 119.37177113079336 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0180453 0.721327262545814
0.2809793639159802 InChI=1S/C25H38O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,13,15,18-20,22,27,29H,6,8-12,14H2,1-5H3 696.0;348.0;1044.0;896.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]1[C][C][C]([C])[C][C]1[C]=O;227.2:[C]1[C][C]C2([C])[C]([C])C([C])([C][C]([C]2[C]1[C])[O])[O];303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])[C]2C([C])=[C]C(=O)O2 418.2719243159999 CNP0143336 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;123.0794:[C8H11O]+;227.2:[C14H24O2+2H]+H+;303.186:[C19H26O3]+H+ UHFFFAOYSA BILUXNZIXILZTL 110.23822694358688 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;303.186_338.1 5 14 1203 1203_CNP0143336 0.6996438342724636
0.2261160181381433 InChI=1S/C25H38O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h17-23H,6-13H2,1-5H3 1244.0;1392.0;796.0;1392.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:[C]1[C][C](C([C])=O)[C]([C])[C]1;171.0621:C([C])(=O)O[C][C][C][C]OC([C])=O;303.186:[C]1[C][C](C([C])=O)C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])OC([C])=O)[C]12 418.2719243159999 CNP0237190 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;303.186:[C19H28O3-H]+ UHFFFAOYSA AGNUMQPIOAPNHN 88.71337943005142 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0237190 0.5472717167259348
0.2246030264189727 InChI=1S/C25H38O5/c1-6-18-21(28)12-20-17-8-7-16-11-22(29-14(2)26)23(30-15(3)27)13-25(16,5)19(17)9-10-24(18,20)4/h16-20,22-23H,6-13H2,1-5H3 1256.0;1156.0;796.0;796.0;1044.0 2 83.0107:C([C])(=O)O[C][C];112.0495:C([C])(=O)O[C]([C])[C][C];123.0794:[C]([C])[C]1C([C][C][C]1[C])=O;171.0621:C([C])(=O)O[C]([C])[C]([C])OC([C])=O;303.186:[C]1[C][C]([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]C([C][C]3[C]12)=O 418.2719243159999 CNP0080785 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;171.0621:[C8H12O4-H]+;303.186:[C19H27O3]+ UHFFFAOYSA MLTYJMYPDLQLJF 88.1197788105 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0080785 0.5141036153474179
0.2231490428048737 InChI=1S/C25H38O5/c1-22-12-8-17-24(3)11-5-10-23(2,15-29-19(27)7-6-18(26)28-4)16(24)9-13-25(17,14-22)21-20(22)30-21/h16-17,20-21H,5-15H2,1-4H3 820.0;1144.0;1144.0;796.0;1044.0 2 83.0107:[C]([C][C]=O)[C]=O;112.0495:C([C])(=O)O[C][C]([C])[C];123.0794:[C]1[C][C][C]2[C][C]1[C]3[C]2O3;171.0621:[C]([C]C(=O)O[C])C(=O)O[C][C][C];303.186:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]C1([C])[C]4[C]3O4)[C]([C])[C]OC([C])=O 418.271924316 CNP0193114 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H12O4-H]+;303.186:[C19H27O3]+ UHFFFAOYSA VIVYKRVHKWPIER 87.54932917537577 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0193114 0.5213948043222527
0.2028263758019859 InChI=1S/C25H38O5/c1-16(7-9-18-17(2)15-21(26)30-18)8-10-20-23(3)12-6-13-24(4,22(27)28)19(23)11-14-25(20,5)29/h7,15,18-20,29H,6,8-14H2,1-5H3,(H,27,28) 696.0;348.0;1056.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]([C]=[C][C])[C](C([C])=[C])[O];303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])[C]2C([C])=[C]C(=O)O2 418.2719243159999 CNP0162706 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA IYKWRWFFFLJWCZ 79.57602200455734 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0162706 0.6532047247518056
0.1840597601044072 InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3 1244.0;1492.0;796.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:[C]1[C][C](C([C])=O)[C]([C])[C]1;303.186:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)C([C])=O)OC([C])=O 418.2719243159999 CNP0034653 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H28O3-H]+ UHFFFAOYSA VYZPGMGWYUEREY 72.21320926485953 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0034653 0.5155249492249397
0.1837139987456883 InChI=1S/C25H38O5/c1-14(29-15(2)26)20-8-9-21-19-7-6-17-12-18(30-16(3)27)10-11-24(17,4)23(19)22(28)13-25(20,21)5/h14,17-21,23H,6-13H2,1-5H3 1244.0;1144.0;1044.0;796.0 2 83.0107:C([C])(=O)O[C][C];112.0495:[C][C][C][C]OC([C])=O;123.0794:[C]1[C][C]C([C])([C][C]=O)[C]1;303.186:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]([C])[C]([C])[C]C3=O)OC([C])=O 418.2719243159999 CNP0323856 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA YFQHKGUJGTVODY 72.07755475059359 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0323856 0.5055110165936165
0.1837139987456883 InChI=1S/C25H38O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-18,20-21H,4-15H2,1-3H3 1244.0;1144.0;1044.0;796.0 2 83.0107:[C]1[C]O[C]([C])O1;112.0495:[C]([C])[C][C]1O[C][C]O1;123.0794:[C]1[C][C]C([C])([C][C]=O)[C]1;303.186:[C]1[C][C]2[C]C3([C][C]C2([C])[C]4[C]1[C]([C])[C]([C])[C]C4=O)O[C][C]O3 418.2719243159999 CNP0371685 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA NHASKLPMEFJEDE 72.07755475059359 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0371685 0.47233199433895856
0.1817080219325158 InChI=1S/C25H38O5/c1-14(26)23-22(30-16(3)28)13-21-19-7-6-17-12-18(29-15(2)27)8-10-24(17,4)20(19)9-11-25(21,23)5/h17-23H,6-13H2,1-5H3 1244.0;1392.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:C([C])([C]1[C][C][C][C]1[C])=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])=O)OC([C])=O)[C]12 418.2719243159999 CNP0378724 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA ZMYMXBYZBJUFDF 71.29053849398264 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0378724 0.502630808549444
0.1815175566859862 InChI=1S/C25H38O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h17-22H,5-14H2,1-4H3 1244.0;1439.0;1044.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])O[C]C([C][C])=O;123.0794:[C]1[C][C]C([C])([C])[C]1[C]=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C([C]OC([C])=O)=O)[C]12 418.271924316 CNP0370578 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA AELZDZIWKOZSSW 71.21581218391071 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0370578 0.4977005140768934
0.1814045699584251 InChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3 1244.0;1439.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])O[C]([C])C([C])=O;123.0794:[C]1[C][C][C]([C])[C]([C])C1=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C(C3([C])OC([C])=O)=O)[C]12 418.2719243159999 CNP0141429 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA VQRXERHIFBGNDD 71.17148346047387 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0141429 0.4934316399855613
0.1814045699584251 InChI=1S/C25H38O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h18-22H,6-14H2,1-5H3 1244.0;1439.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C][C]([C])[C]1C([C])=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)OC([C])=O)[C]12 418.2719243159999 CNP0287529 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA TYLAMIKBOCFWSP 71.17148346047387 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0287529 0.49710044928146996
0.1768413674332965 InChI=1S/C25H38O5/c1-8-16(3)23(29)30-22-19(26)14-25(7)18(11-9-15(2)13-21(27)28)17(4)10-12-20(25)24(22,5)6/h8,10,13,18-20,22,26H,9,11-12,14H2,1-7H3,(H,27,28) 796.0;448.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C][C]C([C])=[C]C(=O)[O];303.186:[C]1[C]=C([C])[C]([C])C2([C])[C][C]([C](C([C])([C])[C]12)OC(C([C])=[C])=O)[O] 418.271924316 CNP0250054 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;303.186:[C19H28O3-H]+ UHFFFAOYSA SAXSBOCXDXLSTA 69.38117634131797 83.0107_345.8;112.0495_468.8;303.186_338.1 3 14 1203 1203_CNP0250054 0.6547178968349627
0.1749610823743695 InChI=1S/C25H38O5/c1-18(11-7-13-21-17-23(28)30-24(21)29)9-6-10-19(2)14-15-22(27)25(4,5)16-8-12-20(3)26/h10-11,17,24,29H,6-9,12-16H2,1-5H3 808.0;908.0;796.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])C1=[C]C(=O)O[C]1;123.0794:[C][C][C]=C([C])[C][C][C]=O;303.186:[C]([C][C]=C([C])[C][C]C([C]([C])[C])=O)C([C])=[C][C][C][C]=[C]C(=O)[O] 418.2719243159999 CNP0196063 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;303.186:[C19H27O3]+ UHFFFAOYSA VJORARHIZPYLAR 68.64347344329798 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0196063 0.6147229275502134
0.1664641042834611 InChI=1S/C25H38O5/c1-20(13-9-6-4-5-7-10-14-22-15-11-8-12-16-22)17-24(3)18-21(2)25(28,30-29-24)19-23(26)27/h8,10-12,14-16,20-21,28H,4-7,9,13,17-19H2,1-3H3,(H,26,27) 1068.0;708.0;1056.0 2 112.0495:[C]([C])([C])[C]([C][C]=O)[O];171.0621:[C]1([C])[C][C]([C])OOC1([C][C]=O)[O];227.2:[C]([C][C][C][C][C]([C])[C]C([C])([C][C][C])O[O])[C] 418.271924316 CNP0134289 C25H38O5 112.0495:[C6H8O2]+;171.0621:[C8H11O4]+;227.2:[C14H27O2]+ UHFFFAOYSA XKAQLEUZKCCIDB 65.30980585267612 112.0495_468.8;171.0621_445.7;227.2_522.6 3 14 1203 1203_CNP0134289 0.4356671459345804
0.1662572532273691 InChI=1S/C25H38O5/c1-15(26)25(30-17(3)28)13-12-23(4)18(14-25)6-7-19-20-8-9-22(29-16(2)27)24(20,5)11-10-21(19)23/h18-22H,6-14H2,1-5H3 1244.0;1144.0;1256.0;1044.0 2 83.0107:[C]([C])[C]O[C]=O;112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C]C([C])([C][C])[C]1[O];303.186:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)([C]=O)OC([C])=O 418.271924316 CNP0062147 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H13O-2H]+;303.186:[C19H27O3]+ UHFFFAOYSA SBWDYFUYGAMEGM 65.22865080503425 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0062147 0.48883257512013223
0.1556412859493236 InChI=1S/C25H38O5/c1-15(11-17(26)21-16(2)12-20(27)30-21)7-8-19-24(4)10-6-9-23(3)14-29-18(22(23)24)13-25(19,5)28/h11-12,17-19,21-22,26,28H,6-10,13-14H2,1-5H3 696.0;908.0;1056.0;1492.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]([C])=[C][C]([C]C([C])=[C])[O];303.186:[C]([C]C([C])=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C][C]([C])[C][C][C][C][C] 418.271924316 CNP0287074 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA GAOMOYCMAISIED 61.063628172365696 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0287074 0.6351947332995148
0.1443440923070021 InChI=1S/C25H38O5/c1-19-24(26)21(25(27)30-19)14-12-10-8-6-4-2-3-5-7-9-11-13-20-15-16-22-23(17-20)29-18-28-22/h15-17,19,21,24,26H,2-14,18H2,1H3 1056.0;708.0;1256.0;1056.0 2 83.0107:[C]([C])([C])O[C]=O;112.0495:[C]1([C])[C][C]([C])C(=O)O1;123.0794:[C]([C])[C][C][C][C][C][C]=O;227.2:[C]([C][C][C][C][C][C][C][C][C]([C]([C])[O])[O])[C][C] 418.2719243159999 CNP0167049 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;227.2:[C14H27O2]+ UHFFFAOYSA DLBNWYBWBRNHGU 56.63133613777951 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6 4 14 1203 1203_CNP0167049 0.48151624322452674
0.0176285461145823 InChI=1S/C26H34N4O/c1-28(2)23-9-7-20(8-10-23)26(31)27-16-24-15-21-12-13-29(24)17-22(21)18-30-14-11-19-5-3-4-6-25(19)30/h3-10,21-22,24H,11-18H2,1-2H3,(H,27,31) 1529.0 2 123.0794:[c]([c][c][C]=O)[c]N([C])[C] 418.273261708 CNP0069302 C26H34N4O 123.0794:[C7H8NO]+H+ UHFFFAOYSA OEENUJLMSOLJQE 6.916307447567291 123.0794_315.1 1 14 1203 1203_CNP0069302 0.33661643243544026
0.0169031235488201 InChI=1S/C26H34N4O/c31-26(21-7-3-1-4-8-21)27-18-25-17-22-11-12-30(25)20-23(22)19-28-13-15-29(16-14-28)24-9-5-2-6-10-24/h1-10,22-23,25H,11-20H2,(H,27,31) 1672.0 2 123.0794:[c]([c])c([c][c])C(=N[C])[O] 418.273261708 CNP0011202 C26H34N4O 123.0794:[C7H7NO+H]+H+ UHFFFAOYSA IYHOXNCOAQTCLD 6.631698299336716 123.0794_315.1 1 14 1203 1203_CNP0011202 0.33415828891418964
1.0 InChI=1S/C27H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h13-20,25,28H,2-12,21-23H2,1H3,(H,30,31) 696.0;696.0;796.0;808.0;708.0;720.0;808.0;796.0;708.0;908.0;1191.0;896.0;448.0;1160.0;348.0 2 98.0336:[C](=[C])[C]O[C][C][O];111.0418:[C](=[C])[C]=[C]C(=O)O[C];112.0482:[C](=[C])[C]=[C]C(=O)O[C];113.0559:[C](=[C])[C]O[C][C]([C])[O];127.0364:C(=[C])([C]O[C][C])C(=O)[O];142.0603:C(=[C])([C]O[C][C][C])C(=O)[O];156.0742:[C](=[C])[C]=[C]C(=O)O[C][C]([C])[O];186.0853:[C](=[C])[C]=[C]C(=O)O[C][C]([C]O[C])[O];197.0793:[C](=[C])[C]=[C][C]=[C]C(=O)O[C][C]([C][O])[O];199.0951:[C](=[C])[C]=[C][C]=[C]C(=O)O[C][C]([C][O])[O];215.0896:[C](=[C])[C]O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];301.14:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];337.1621:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];338.1663:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C][C]C(=O)[O])[O];377.1929:[C]([C])[C][C][C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O] 462.298139064 CNP0156212 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H6O2]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H10O2-H]+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H12O4]+H+;199.0951:[C10H12O4+2H]+H+;215.0896:[C10H13O5+H]+H+;301.14:[C18H23O4-2H]+;337.1621:[C18H23O6+H]+H+;338.1663:[C18H23O6+2H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA SYNJDZQPOAGZQA 382.8463327531358 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;301.14_120.5;337.1621_323.2;338.1663_149.9;377.1929_587.6 15 18 1213 1213_CNP0156212 0.8078989156386367
0.8896297788469162 InChI=1S/C27H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h7-8,10-11,13-14,16-17,25,28H,2-6,9,12,15,18-23H2,1H3,(H,30,31) 696.0;808.0;708.0;708.0;708.0;720.0;696.0;696.0;896.0;696.0;808.0;1172.0;712.0;612.0;712.0 2 98.0336:[C](=[C])[C]O[C][C][O];111.0418:[C](=[C])[C][C][C]C(=O)[O];112.0482:[C](=[C])[C][C][C]C(=O)[O];113.0559:[C](=[C])[C][C][C]C(=O)[O];127.0364:C(=[C])([C]O[C][C])C(=O)[O];142.0603:C(=[C])([C]O[C][C][C])C(=O)[O];156.0742:[C](=[C])[C][C][C]C(=O)O[C][C][O];186.0853:[C]([C])C(=O)O[C][C]([C]O[C][C]=[C])[O];197.0793:[C]([C])[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];199.0951:[C]([C])[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];215.0896:[C]([C])C(=O)O[C][C][C]O[C]C(=[C])C(=O)[O];243.1185:[C]([C])[C][C]C(=O)O[C][C][C]O[C]C(=[C])C(=O)[O];337.1621:[C]([C])[C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];338.1663:[C]([C])[C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];377.1929:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O] 462.298139064 CNP0110948 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;215.0896:[C10H13O5+H]+H+;243.1185:[C12H16O5+2H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA FIJYMRQZNFLPII 340.5914983395251 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 15 18 1213 1213_CNP0110948 0.8324585758855014
0.796246337957107 InChI=1S/C28H43ClO3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-23(29)28(32)13-7-8-24(31)27(28,6)25(19)22(30)15-26(20,21)5/h7-10,16-23,25,30,32H,11-15H2,1-6H3 696.0;1392.0;1144.0;1244.0;1392.0;1392.0;1439.0;1492.0;1392.0;1392.0;348.0;348.0 2 98.0336:[C](=[C][C][C][O])[C]=O;111.0418:[C]1=[C][C][C]([C]C1=O)[O];112.0482:[C]1=[C][C][C]([C]C1=O)[O];113.0559:[C]([C])([C][C]([C])[C]=O)[O];186.0853:[C]1([C][C]Cl)[C]([C])[C]([C])[C][C]([C]1)[O];197.0793:[C]1=[C][C]C2([C]([C][C][C]C2([C])[C]1)Cl)[O];199.0951:[C]([C])[C]1[C]([C][C]Cl)[C][C]([C][C]1[C])[O];215.0896:[C]=[C][C]C1([C]([C][C][C]([C][O])[C]1[C])Cl)[O];243.1185:[C]12[C][C]([C]([C]([C])[C]1[C]([C][C]([C])[C]2[C])[O])[O])Cl;337.1621:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O];338.1663:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O];377.1929:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]([C][C]=[C])C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O] 462.290072916 CNP0284987 C28H43ClO3 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H8O2]+H+;186.0853:[C10H15ClO]+;197.0793:[C11H13ClO]+H+;199.0951:[C11H17ClO-H]+;215.0896:[C11H15ClO2]+H+;243.1185:[C13H19ClO2]+H+;337.1621:[C19H26ClO3]+;338.1663:[C19H26ClO3]+H+;377.1929:[C22H29ClO3]+H+ UHFFFAOYSA JHCXJIRLSJUGJL 304.8399904549924 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0284987 0.6672145463435613
0.7299224778626361 InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3 1144.0;1244.0;1144.0;796.0;1392.0;1492.0;1492.0;1044.0;1492.0;1392.0;1156.0;796.0;696.0;796.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:[C]([C])[C]([C])C(=O)O[C];127.0364:C1(=[C])[C](O[C])O[C]([C]1)[O];142.0603:C1(=[C])[C](O[C])O[C]([C]1[C])[O];156.0742:C1(=[C])[C](O[C])O[C]([C]1[C][C])[O];186.0853:C1(=[C])[C](O[C])O[C]([C]1[C]([C])O[C])[O];197.0793:C1(=[C])[C](O[C])O[C](C1([C][C])[C]O[C])[O];199.0951:C1(=[C])[C](O[C])O[C](C1([C][C])[C]O[C])[O];243.1185:[C]1([C]=C2[C](O[C])O[C](C2([C][C]1)[C]([C])O[C])[O])[O];337.1621:[C]1([C])[C][C](C23C(=[C][C]([C][C]2C1([C])[C])O[C]=O)[C](O[C])O[C]3[O])O[C];338.1663:[C]1([C])[C][C](C23C(=[C][C]([C][C]2C1([C])[C])O[C]=O)[C](O[C])O[C]3[O])O[C];377.1929:[C]([C][C]=[C])C1([C])[C]([C])[C][C](C23C(=[C][C]([C][C]12)O[C]=O)[C](O[C])O[C]3[O])O[C] 462.298139064 CNP0160538 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA MMFMSRQVRZJFCQ 279.4481438437922 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 14 18 1213 1213_CNP0160538 0.9054088127386168
0.7136662617830924 InChI=1S/C27H42O6/c1-17-10-13-26(6)22-9-8-12-25(4,5)21(22)11-14-27(26,7)23(17)24(30)32-16-20(33-19(3)29)15-31-18(2)28/h11,17,20,22-23H,8-10,12-16H2,1-7H3 920.0;1244.0;1144.0;1044.0;1291.0;1203.0;1044.0;1244.0;1044.0;1056.0;1439.0;1408.0;1308.0;796.0 2 98.0336:C([C])(=O)O[C]([C])[C];111.0418:[C]([C])([C])[C]C(=O)O[C];112.0482:[C]([C])([C])[C]C(=O)O[C];113.0559:[C]([C])([C])[C]C(=O)O[C];127.0364:[C]([C])O[C][C]OC([C])=O;142.0603:[C]([C])O[C][C]([C])OC([C])=O;186.0853:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;197.0793:[C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O;199.0951:[C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O;215.0896:[C]([C])([C])[C]C(=O)O[C][C]([C][O])OC([C])=O;243.1185:[C]([C])([C])[C]C(=O)O[C][C]([C]O[C][C])OC([C])=O;337.1621:[C]1[C][C][C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C([C])([C][C])[C]1[C];338.1663:[C]1[C][C][C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C([C])([C][C])[C]1[C];377.1929:[C]1[C][C]([C])[C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C2([C])[C][C]=[C][C]C12[C] 462.298139064 CNP0271745 C27H42O6 98.0336:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;215.0896:[C10H15O5]+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA MJBRTJPUYWTKEQ 273.22451113329635 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 14 18 1213 1213_CNP0271745 0.8369379712300714
0.7089882195401187 InChI=1S/C27H42O6/c1-17-14-21(33-18(2)28)24-25(3,20-8-6-5-7-9-20)12-11-22(29)26(24,4)27(17,31)13-10-19-15-23(30)32-16-19/h15,17,20-22,24,29,31H,5-14,16H2,1-4H3 348.0;348.0;348.0;448.0;1656.0;796.0;1144.0;1392.0;1492.0;1756.0;796.0;696.0;1044.0 2 98.0336:C1([C])=[C]C(=O)O[C]1;111.0418:[C][C]C1=[C]C(=O)O[C]1;112.0482:[C][C]C1=[C]C(=O)O[C]1;113.0559:[C][C]C1=[C]C(=O)O[C]1;127.0364:[C]([C][C][C]O[C]=O)[C][O];142.0603:[C]([C]C1=[C]C(=O)O[C]1)[C][O];156.0742:[C]([C])([C][C]OC([C])=O)[C]([C])[O];197.0793:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C][O])[O];199.0951:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C][O])[O];243.1185:[C]([C][C][C]O[C]=O)[C]([C]([C])[C][C]OC([C])=O)[O];337.1621:[C]([C]C1=[C]C(=O)O[C]1)C2([C]([C])[C][C]([C]C2([C])[C]([C])[O])OC([C])=O)[O];338.1663:[C]([C]C1=[C]C(=O)O[C]1)C2([C]([C])[C][C]([C]C2([C])[C]([C])[O])OC([C])=O)[O];377.1929:[C]1[C][C](C2([C])[C]([C]([C][C]C2([C][C]C3=[C]C(=O)O[C]3)[O])OC([C])=O)C1([C])[C])[O] 462.298139064 CNP0097964 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H13O3-H]+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H29O6]+ UHFFFAOYSA XVCSZQDXRLEFQM 271.4335398161096 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0097964 1.0
0.7088005239189522 InChI=1S/C27H42O6/c1-7-9-10-11-23(28)32-19(8-2)12-15-24(29)33-22-14-13-21-26(31)25(30)20(17(3)4)16-27(21,6)18(22)5/h10-12,15,18-22,25-26,30-31H,3,7-9,13-14,16H2,1-2,4-6H3 708.0;796.0;460.0;360.0;820.0;808.0;1056.0;1244.0;708.0;908.0;1244.0;1144.0;796.0 2 98.0336:[C]([C])[C]=[C]C(=O)[O];111.0418:[C]([C])[C]OC([C]=[C])=O;112.0482:[C]([C])[C][C]=[C]C(=O)[O];113.0559:[C]([C])[C][C]=[C]C(=O)[O];127.0364:[C]([C])[C]([C]=[C]C(=O)[O])[O];142.0603:[C]([C])[C]([C]=[C][C]=O)O[C]=O;156.0742:[C]([C])[C]([C]=[C]C(=O)O[C][C])[O];186.0853:[C]([C])[C]([C]=[C]C(=O)O[C][C])O[C]=O;197.0793:[C]([C])[C]([C]=[C]C(=O)[O])OC([C]=[C][C])=O;199.0951:[C]([C])[C]([C]=[C]C(=O)[O])OC([C]=[C][C])=O;337.1621:[C]([C])[C]([C]=[C]C(=O)O[C]1[C][C][C]([C]([C][O])[O])C([C])([C])[C]1[C])O[C]=O;338.1663:[C]([C])[C]([C]=[C]C(=O)O[C]1[C][C][C]([C]([C][O])[O])C([C])([C])[C]1[C])O[C]=O;377.1929:[C]1[C][C]2[C]([C]([C]([C]C2([C])[C]([C])[C]1OC([C]=[C][C]([C])O[C]=O)=O)C(=[C])[C])[O])[O] 462.298139064 CNP0271544 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H12O4]+H+;199.0951:[C10H12O4+2H]+H+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA XTHWIOVPLRZOBP 271.3616812358722 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0271544 0.9785260245323931
0.7050515381296263 InChI=1S/C27H42O6/c1-16(2)14-22(31)33-23-18(4)20(11-10-17(3)15-21(29)30)27(8)13-9-12-26(6,7)25(27)24(23)32-19(5)28/h15-16,23-25H,9-14H2,1-8H3,(H,29,30) 448.0;796.0;1308.0;448.0;348.0;1420.0;1156.0;696.0;1408.0;1308.0;796.0;696.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:[C]([C][C]=[C]C(=O)[O])[C];112.0482:[C][C]C([C])=[C]C(=O)[O];113.0559:[C][C]C([C])=[C]C(=O)[O];127.0364:[C]([C])[C]([C]OC([C])=O)[O];142.0603:[C]([C])([C])[C]C(=O)O[C][C][O];186.0853:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;197.0793:[C]([C])[C]C(=O)O[C]([C][C])[C]OC([C])=O;199.0951:[C]([C])[C]C(=O)O[C]([C][C])[C]OC([C])=O;337.1621:[C]([C]C([C])=[C]C(=O)[O])[C]=C([C])[C]([C]OC([C])=O)OC([C][C]([C])[C])=O;338.1663:[C]([C]C([C])=[C]C(=O)[O])[C]=C([C])[C]([C]OC([C])=O)OC([C][C]([C])[C])=O;377.1929:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C]([C]([C][C]1[C])OC([C])=O)OC([C][C]([C])[C])=O 462.298139064 CNP0328312 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H6O2]+H+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;186.0853:[C9H14O4]+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA SSGWMGNKOJKZGK 269.9263957748851 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0328312 0.9994823875320428
0.6885051401097377 InChI=1S/C27H42O6/c1-15(2)13-20(29)32-24-21-19(31-17(4)28)14-30-25(33-24)23(21)27(7)12-10-18-22(27)16(3)9-8-11-26(18,5)6/h15,18-19,21-25H,3,8-14H2,1-2,4-7H3 796.0;1156.0;1651.0;808.0;1056.0;1056.0;1056.0;1044.0;1056.0;1156.0;1044.0;1044.0 2 98.0336:[C]([C])[C]C(=O)O[C];112.0482:[C]([C])([C])[C][C]O[C][O];113.0559:[C]([C])([C])[C]C(=O)O[C];142.0603:C([C])(=O)O[C]1[C]O[C][C][C]1;186.0853:[C]([C])([C])[C]C(=O)O[C]1[C][C][C]([O])O1;197.0793:C([C])(=O)O[C]1[C]O[C]2[C]([C]1[C]O2)[C][C];199.0951:[C]([C])([C])[C]C(=O)O[C]1[C][C][C](O[C])O1;215.0896:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]O[C]O1)[O];243.1185:[C]([C])[C]([C])[C]1[C]2[C]([C]O[C]1O[C]2[O])OC([C])=O;337.1621:[C]1[C][C][C]C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C][C])=O)OC([C])=O;338.1663:[C]1[C][C][C]C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C][C])=O)OC([C])=O;377.1929:[C]1[C][C][C]([C]=[C])C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C]([C])[C])=O)OC([C])=O 462.298139064 CNP0022075 C27H42O6 98.0336:[C5H7O2-H]+;112.0482:[C6H10O2-2H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+;215.0896:[C10H15O5]+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H25O6]+;338.1663:[C18H25O6]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA KDMPAMIHAXEPPK 263.59166797269705 98.0336_646.4;112.0482_293.8;113.0559_146.9;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0022075 0.6316034477396542
0.6745479870969849 InChI=1S/C27H42O6/c1-7-31-24(29)15-25(30)32-16-26(5)11-8-12-27(6)21-10-9-19(17(2)3)13-20(21)22(14-23(26)27)33-18(4)28/h13,17,19,21-23H,7-12,14-16H2,1-6H3 1144.0;1244.0;1144.0;1044.0;1056.0;1056.0;1056.0;696.0;1244.0;796.0;1320.0;1392.0;796.0 2 98.0336:C([C])(=O)O[C][C][C];111.0418:C([C])(=O)O[C][C]([C])[C];112.0482:C([C])(=O)O[C][C]([C])[C];113.0559:C([C])(=O)O[C][C]([C])[C];127.0364:[C]([C]C(=O)O[C][C][C])=O;142.0603:[C]([C]C(=O)O[C][C]([C])[C])=O;156.0742:[C]([C])[C]([C])[C]OC([C][C]=O)=O;186.0853:[C]([C])OC([C]C(=O)O[C][C]([C])[C])=O;197.0793:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;199.0951:[C]([C])OC([C]C(=O)O[C][C]([C])[C][C])=O;337.1621:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1([C])[C]OC([C]C(=O)[O])=O)OC([C])=O;338.1663:[C]([C])OC([C]C(=O)O[C]C([C])([C][C][C])[C][C][C]([C]=[C])OC([C])=O)=O;377.1929:[C]([C])OC([C]C(=O)O[C]C1([C])[C][C][C]C2([C])[C]C(=[C])[C]([C][C]12)OC([C])=O)=O 462.298139064 CNP0342628 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;337.1621:[C18H24O6]+H+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA OMWXJVOCFMNCTG 258.24822312609024 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0342628 0.974954695766256
0.6719744639848793 InChI=1S/C27H42O6/c1-7-31-23(29)15-24(30)32-16-26(5)13-8-14-27(6)21-11-9-19(17(2)3)25(33-18(4)28)20(21)10-12-22(26)27/h10,17,19,21-22,25H,7-9,11-16H2,1-6H3 1144.0;1244.0;1144.0;1044.0;1056.0;1056.0;1056.0;696.0;1244.0;796.0;1392.0;1392.0;796.0 2 98.0336:C([C])(=O)O[C][C][C];111.0418:[C]([C])[C][C]OC([C])=O;112.0482:[C]([C])[C][C]OC([C])=O;113.0559:[C]([C])[C][C]OC([C])=O;127.0364:[C]([C]C(=O)O[C][C][C])=O;142.0603:[C]([C]C(=O)O[C][C]([C])[C])=O;156.0742:[C]([C])[C]([C])[C]OC([C][C]=O)=O;186.0853:[C]([C])OC([C]C(=O)O[C][C]([C])[C])=O;197.0793:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;199.0951:[C]([C])OC([C]C(=O)O[C][C]([C])[C][C])=O;337.1621:[C]([C])OC([C]C(=O)O[C][C]([C])[C]1[C][C]=C([C][C]1[C])[C]OC([C])=O)=O;338.1663:[C]([C])OC([C]C(=O)O[C]C([C])([C][C][C])[C][C][C]=[C][C]OC([C])=O)=O;377.1929:[C]([C])OC([C]C(=O)O[C]C1([C])[C][C][C]C2([C])[C]C(=[C][C][C]12)[C]OC([C])=O)=O 462.298139064 CNP0229978 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;337.1621:[C18H24O6]+H+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA FCFRTCMANJEMIF 257.26295924036515 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0229978 0.9736909728707204
0.6546580569066186 InChI=1S/C27H42O6/c1-19(14-17-32-21(3)28)12-15-27(5)22(18-33-25(30)11-10-24(29)31-6)13-16-26(4)20(2)8-7-9-23(26)27/h8,14,22-23H,7,9-13,15-18H2,1-6H3 696.0;796.0;448.0;348.0;1056.0;1156.0;1156.0;696.0;1244.0;1044.0;1244.0;1144.0;1244.0 2 98.0336:[C]([C]=[C])OC([C])=O;111.0418:[C]([C]=[C][C])OC([C])=O;112.0482:[C]([C]=[C][C])OC([C])=O;113.0559:[C]([C]=[C][C])OC([C])=O;127.0364:[C]([C][C]=O)C(=O)O[C][C];142.0603:[C]([C][C]=O)C(=O)O[C][C][C];156.0742:[C]([C][C]=O)C(=O)O[C][C][C][C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C][C][C];197.0793:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C];199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C];337.1621:[C]([C]C(=O)O[C])C(=O)O[C][C]([C][C])[C]([C])[C][C][C]=[C][C]OC([C])=O;338.1663:[C]([C]C(=O)O[C])C(=O)O[C][C]([C][C])[C]([C])[C][C][C]=[C][C]OC([C])=O;377.1929:[C]([C]C(=O)O[C])C(=O)O[C][C]1[C][C][C]([C])[C]C1([C])[C][C][C]=[C][C]OC([C])=O 462.298139064 CNP0107768 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H6O3]+H+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA WVXVOTBQQPOJFC 250.63343629399265 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0107768 0.9663671629176592
0.6445071922310274 InChI=1S/C30H39NO3/c1-4-5-9-25-13-14-26(34-25)12-10-23-11-15-27(32)28(18-23)33-21-30(16-7-6-8-17-30)29-19-24(20-31-29)22(2)3/h11,13-15,18-20,22H,4-10,12,16-17,21H2,1-3H3/p+1 696.0;1044.0;908.0;1408.0;1508.0;1244.0;1508.0;1244.0;1044.0;1144.0;1244.0 2 98.0336:[C](=[C])C([C]=[O+][C])=[O+];111.0418:[C]1=[C][C]=[C]C(C1=[O+])=[O+];112.0482:[C](=[C])C(C([C])=[O+][C])=[O+];113.0559:[C](=[C])C(C([C])=[O+][C])=[O+];186.0853:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c][c][c][n-]2;199.0951:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;215.0896:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=[O+])c2[c][c][c][n-]2;243.1185:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=[O+])c2[c][c][c][n-]2;337.1621:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C])=[O+])c3[c][c][c]o3;338.1663:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C])=[O+])c3[c][c][c]o3;377.1929:[C]1[C][C][C]C([C]1)([C][O+]=C2[C]=C([C][C]c3[c][c]c([C])o3)[C]=[C]C2=[O+])c4[c][c][c][n-]4 462.3002705600899 CNP0052652 C30H40NO3+ 98.0336:[C5H5O2]+H+;111.0418:[C6H4O2+2H]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H6O2+2H]+H+;186.0853:[C12H14NO-2H]+;199.0951:[C13H15NO-2H]+;215.0896:[C13H15NO2-2H]+;243.1185:[C15H17NO2]+;337.1621:[C21H21NO3+H]+H+;338.1663:[C21H21NO3+2H]+H+;377.1929:[C24H26NO3]+H+ UHFFFAOYSA PZIZNIJMTJFXKN 246.7472149786692 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 11 18 1213 1213_CNP0052652 0.4937423469516154
0.6384629740654261 InChI=1S/C27H42O6/c1-16(2)12-22(30)31-15-27-11-8-21-25(4,5)9-7-10-26(21,6)23(27)20-13-18(19(27)14-28)24(33-20)32-17(3)29/h14,16,18-21,23-24H,7-13,15H2,1-6H3 796.0;896.0;1056.0;1056.0;1156.0;796.0;1044.0;1516.0;1144.0;796.0;696.0 2 98.0336:[C]([C])[C]C(=O)O[C];111.0418:[C]1([C][C]O[C]1)[C][C]=O;112.0482:[C]1([C][C]O[C]1)[C][C]=O;113.0559:[C]1([C][C]O[C]1)[C][C]=O;127.0364:C([C])(=O)O[C]1[C][C][C]O1;142.0603:C([C])(=O)O[C]1[C]([C][C]O1)[C];156.0742:C([C])(=O)O[C][C]([C][C])[C][C]=O;197.0793:C([C])(=O)O[C]1[C]2[C][C]([C][C][C]2[C]=O)O1;337.1621:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)[C]2[C][C]([C]1)O[C]2OC([C])=O;338.1663:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)[C]2[C][C]([C]1)O[C]2OC([C])=O;377.1929:[C]1[C][C][C]([C])[C]2[C]3[C][C]([C]([C]=O)C12[C]OC([C][C]([C])[C])=O)[C](OC([C])=O)O3 462.298139064 CNP0331370 C27H42O6 98.0336:[C5H8O2-2H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H11O4+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA OIAXTZTTWVJWPW 244.4332082196088 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;337.1621_323.2;338.1663_149.9;377.1929_587.6 11 18 1213 1213_CNP0331370 0.6915426150633245
0.596015534337505 InChI=1S/C27H42O6/c1-10-16(3)23(30)32-22-15-21(31-17(4)28)24(5,6)19-14-20(29)27(9)18(26(19,22)8)12-13-25(7,11-2)33-27/h11,16,18-19,21-22H,2,10,12-15H2,1,3-9H3 796.0;1144.0;1244.0;1144.0;796.0;1156.0;1044.0;796.0;1056.0;1056.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:C([C])(=O)O[C][C]([C])[C];156.0742:C([C])(=O)O[C]([C][C][O])[C]([C])[C];186.0853:[C]([C])([C])C(=O)O[C][C][C]OC([C])=O;199.0951:[C]([C])[C]([C])C(=O)O[C][C][C]OC([C])=O;337.1621:C([C])(=O)O[C]1[C][C](C2([C])[C]([C])C([C])(C([C][C]2C1([C])[C])=O)[O])O[C]=O;338.1663:C([C])(=O)O[C]1[C][C](C2([C])[C]([C])C([C])(C([C][C]2C1([C])[C])=O)[O])O[C]=O;377.1929:[C]1[C][C]2C3([C])[C]([C]C(C2([C])O[C]1[C])=O)C([C])([C])[C]([C][C]3O[C]=O)OC([C])=O 462.298139064 CNP0232974 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;156.0742:[C8H13O3-H]+;186.0853:[C9H13O4]+H+;199.0951:[C10H16O4-H]+;337.1621:[C18H25O6]+;338.1663:[C18H25O6]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA GPVCYNCHZGERJR 228.1823615850145 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;156.0742_323.2;186.0853_293.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 10 18 1213 1213_CNP0232974 0.8441004140942736
0.5729432851657646 InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-32-24-23(30)22(29)21(33-24)15-31-17(2)28/h6,10,18,20-24,29-30H,1,7-9,11-16H2,2-5H3 1244.0;1068.0;1068.0;1144.0;1244.0;1056.0;1056.0;1492.0;1392.0 2 98.0336:C([C])(=O)O[C][C][C];127.0364:C([C])(=O)O[C][C][C][C][O];186.0853:[C]([C])[C]([C])[C]O[C]1[C]([C]([C]O1)[O])[O];199.0951:[C][C][C][C]([C])[C]O[C]1[C]([C]([C]O1)[O])[O];215.0896:C([C])(=O)O[C][C]1[C][C]([C](O[C][C][C])O1)[O];243.1185:[C]([C])[C]([C])[C]O[C]1[C]([C][C]([C]OC([C])=O)O1)[O];337.1621:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C]OC([C])=O)O2)[O])[O];338.1663:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C]OC([C])=O)O2)[O])[O];377.1929:[C]1[C][C]C([C])([C]O[C]2[C]([C]([C]([C]O[C]=O)O2)[O])[O])C3=[C][C][C]C([C])([C][C])[C]13 462.298139064 CNP0136473 C27H42O6 98.0336:[C5H5O2]+H+;127.0364:[C6H7O3]+;186.0853:[C9H15O4-H]+;199.0951:[C10H17O4-2H]+;215.0896:[C10H14O5]+H+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA PTURMPOJGSCRLC 219.34923560124716 98.0336_646.4;127.0364_999.0;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 9 18 1213 1213_CNP0136473 0.7272399031787496
0.5536572433110551 InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-31-24-23(32-17(2)29)22(30)21(15-28)33-24/h6,10,18,20-24,28,30H,1,7-9,11-16H2,2-5H3 1244.0;1168.0;1156.0;1256.0;1044.0;1044.0;1492.0;1392.0 2 127.0364:C([C])(=O)O[C][C]([C][C])[O];186.0853:[C]1([C][O])[C]([C][C](O[C][C]([C])[C])O1)[O];199.0951:[C]([C])[C]([C])[C]O[C]1[C][C]([C]([C][O])O1)[O];215.0896:C([C])(=O)O[C]1[C]([C]O[C]1O[C][C]([C])[C])[O];243.1185:[C][C][C][C]([C])[C]O[C]1[C]([C]([C]O1)[O])OC([C])=O;337.1621:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C][O])O2)[O])OC([C])=O;338.1663:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C][O])O2)[O])OC([C])=O;377.1929:[C]1[C][C]C([C])([C]O[C]2[C]([C]([C]([C][O])O2)[O])O[C]=O)C3=[C][C][C]C([C])([C][C])[C]13 462.2981390639999 CNP0180356 C27H42O6 127.0364:[C6H8O3-H]+;186.0853:[C9H15O4-H]+;199.0951:[C10H17O4-2H]+;215.0896:[C10H14O5]+H+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA JRSFSLRWEYOFKG 211.96564520384808 127.0364_999.0;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 8 18 1213 1213_CNP0180356 0.7020876766768842
0.5484901063168698 InChI=1S/C27H42O6/c1-7-8-15-23(29)19(3)16-20(4)25(30)18(2)13-11-9-10-12-14-22(28)17-24-21(5)26(31)27(6,32)33-24/h9-11,13,16,18-19,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3 1056.0;1408.0;808.0;908.0;1044.0;348.0;348.0;908.0;348.0;960.0;348.0 2 98.0336:C([C])(=C([C])[O])[C]=O;111.0418:C1([C])=[C]O[C]([C])C1=O;112.0482:C1([C])=[C]O[C]([C])C1=O;113.0559:[C]([C])=C([C])O[C]([C])[O];127.0364:C1([C])=[C]OC([C])(C1=O)[O];142.0603:C1([C])=C([C])OC([C])(C1=O)[O];156.0742:C1([C])=C([C][C])OC([C])(C1=O)[O];186.0853:C1([C])=C([C][C]([C])[O])OC([C])(C1=O)[O];197.0793:[C]([C])[C][C]([C]C1=[C]C(C([C])([O])O1)=O)[O];199.0951:[C]([C])[C]([C]C1=C([C])C(C([C])([O])O1)=O)[O];377.1929:[C](=[C][C]=[C][C]([C])[C](C([C])=[C][C]([C])[C]=O)[O])[C][C][C]([C][C]OC([C])([C]=O)[O])[O] 462.298139064 CNP0072943 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H9O3+2H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA UIEPAKOEVRDAJJ 209.9874257547912 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0072943 0.6623137564025264
0.5340996570645465 InChI=1S/C27H42O6/c1-6-7-13-17-23(33-21(2)28)18-15-12-10-8-9-11-14-16-22-19-24(30-3)20-25(31-4)26(22)27(29)32-5/h15,18-20,23H,6-14,16-17H2,1-5H3 696.0;696.0;796.0;696.0;696.0;1224.0;1672.0;1672.0;448.0;1772.0;448.0 2 98.0336:[C](=[C])[C]OC([C])=O;111.0418:[C]([C])=[C][C]OC([C])=O;112.0482:[C]([C])=[C][C]OC([C])=O;113.0559:[C]([C])=[C][C]OC([C])=O;127.0364:c([c])([c]C(=O)O[C])O[C];142.0603:[c]([C])c([c]O[C])C(=O)O[C];156.0742:[C]([C])[c]c([c]O[C])C(=O)O[C];197.0793:[c]1[c]c([c]c(c1C(=O)O[C])O[C])O[C];199.0951:[c]([C])c(c([c][c]O[C])O[C])C(=O)O[C];227.1985:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])OC([C])=O;377.1929:[C]([C][C][C][C]=[C][C]O[C]=O)[C][C][C]c1[c]c([c]c(c1C(=O)O[C])O[C])O[C] 462.298139064 CNP0331196 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H11O4+H]+H+;199.0951:[C10H12O4+2H]+H+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H28O6]+H+ UHFFFAOYSA LYNBXJFKJLMEQJ 204.47809503186912 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;227.1985_170.4;377.1929_587.6 11 18 1213 1213_CNP0331196 0.4998769560379954
0.4988964006931114 InChI=1S/C26H42N2O3S/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29) 696.0;1509.0;1201.0;1101.0;2120.0;796.0;2120.0;2020.0;1201.0;1256.0 2 98.0336:[C]([C])([C][C][O])[C][O];112.0482:[C]([C])([C][C][O])C(=[N])[O];113.0559:[C]([C])([C][C][O])C(=[N])[O];186.0853:[C][C][C][C]([C])C(=N[C][c]s[c])[O];197.0793:[c]1[c][c]sc1[C]N=C([C]([C])[C][C])[O];199.0951:[C][C][C][C]([C])C(=N[C]c([c])s[c])[O];215.0896:[C][C][C]([C]([C])C(=N[C][c]s[c])[O])[C][O];227.1985:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];301.14:[c]1[c][c]sc1[C]N=C([C]([C])[C]2[C][C]C([C])([C])[C]([C][C])[C]2)[O];377.1929:[c]1[c][c]sc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][O])[O] 462.291614204 CNP0041328 C26H42N2O3S 98.0336:[C5H8O2-2H]+;112.0482:[C5H8NO2-2H]+;113.0559:[C5H8NO2-H]+;186.0853:[C9H13NOS+2H]+H+;197.0793:[C10H13NOS+H]+H+;199.0951:[C10H14NOS+2H]+H+;215.0896:[C10H15NO2S+H]+H+;227.1985:[C13H22NO2+2H]+H+;301.14:[C18H25NOS-2H]+;377.1929:[C20H28N2O3S]+H+ UHFFFAOYSA HREKPXZPAOUPEY 191.00065742909672 98.0336_646.4;112.0482_293.8;113.0559_146.9;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0041328 0.4167508281684662
0.4953763714162751 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12-13,15-16,20-23,29-33H,6-11,14H2,1-5H3 696.0;1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1044.0;796.0 2 98.0336:[C]=[C][C]([C]([C])[O])[O];111.0418:[C]1=[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1=[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1=[C][C]([C]([C][C]1)[O])[O];127.0364:[C](=[C][C]([C]([C])[O])[O])[C]=O;142.0603:C1(=[C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:C1(=[C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C][C]([C])[C])[C](C([C])([C]([C])[C]([C])[C][C])[O])[O];301.14:[C]1[C][C]2C(=[C]C(C3=[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C]C14[C])[O];377.1929:[C]1[C][C]2C(=[C]C(C3=[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0171214 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;227.1985:[C14H27O2]+;301.14:[C18H22O4-H]+;377.1929:[C21H28O6]+H+ UHFFFAOYSA QTZCCMVFFNRYMG 189.65302712927627 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0171214 0.6150896587978423
0.4913633748708519 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3 696.0;1492.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1256.0;796.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C][C]([C])[C])[C]C([C])([C]1[C][C][C]([C]1[C])[O])[O];301.14:[C]1[C]=C2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C]C14[C])[O];377.1929:[C]1[C]=C2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0405903 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H24O2+2H]+H+;301.14:[C18H22O4-H]+;377.1929:[C21H28O6]+H+ UHFFFAOYSA HHSAPBUKXSETPT 188.11666611851 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0405903 0.6084265576726484
0.4870200729067303 InChI=1S/C27H42O6/c1-20(29)33-27(16-14-22(25(31)19-27)8-4-2-3-7-17-28)15-13-21-11-12-24(30)26(18-21)32-23-9-5-6-10-23/h11-12,18,22-23,25,28,30-31H,2-10,13-17,19H2,1H3 1144.0;808.0;908.0;1144.0;1044.0;1244.0;1144.0;696.0;708.0;1056.0 2 98.0336:C([C])(=O)O[C]([C])[C];111.0418:[c]1[c][c][c]c(c1[O])[O];112.0482:C([C])(=O)OC([C])([C])[C];113.0559:C([C])(=O)OC([C])([C])[C];127.0364:C([C])(=O)O[C]([C])[C][C][O];142.0603:C([C])(=O)OC([C])([C])[C][C][O];156.0742:[C]1[C][C][C]([C][C]1OC([C])=O)[O];227.1985:[C]([C][C][C][C]1[C][C][C]([C][C])[C][C]1[O])[C][C][O];301.14:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O;377.1929:[C]([C][C][C][C]1[C][C]C([C][C]c2[c][c]c(c([c]2)[O])[O])([C][C]1[O])O[C]=O)[C][C][O] 462.298139064 CNP0418180 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H4O2+2H]+H+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;227.1985:[C14H26O2]+H+;301.14:[C18H21O4]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA VDBFWFNIQZQKHA 186.45384888950653 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0418180 0.5027144098185367
0.4769647650430551 InChI=1S/C27H42O6/c1-17(2)22(29)33-16-27(23(30)31)11-6-10-25(5)20-8-7-19-13-26(20,12-9-21(25)27)14-24(19,4)15-32-18(3)28/h17,19-21H,6-16H2,1-5H3,(H,30,31) 1144.0;1044.0;1144.0;1044.0;796.0;1256.0;1156.0;1156.0;696.0;1044.0;796.0 2 98.0336:[C]([C])([C])[C]O[C]=O;111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:C([C])(=O)O[C][C]([C])[C];127.0364:[C][C][C][C]([C][O])C(=O)[O];142.0603:[C]([C])([C])C(=O)O[C][C][C]=O;156.0742:[C]([C])([C])C(=O)O[C][C]([C])[C]=O;186.0853:[C]([C])[C]([C]OC([C]([C])[C])=O)C(=O)[O];197.0793:[C]1[C][C]C([C]O[C]=O)([C][C]1[C])C(=O)[O];199.0951:[C][C][C][C]([C]OC([C]([C])[C])=O)C(=O)[O];377.1929:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]([C]O[C]=O)C(=O)[O])[C]C2([C])[C]OC([C])=O 462.298139064 CNP0154555 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H13O4]+;199.0951:[C10H16O4-H]+;377.1929:[C21H29O6]+ UHFFFAOYSA FXCVODFIFLVSQZ 182.60421114919475 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0154555 0.7567769675968088
0.4654120333861387 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-26(30)25(29)24(15-32-27)33-19(5)28/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1068.0;1068.0;1244.0;1144.0 2 98.0336:C([C])(=O)O[C]([C])[C];127.0364:C([C])(=O)O[C]([C])[C][C][O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)OC([C])=O)[O])[O])[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)OC([C])=O)[O])[O])[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O] 462.298139064 CNP0109340 C27H42O6 98.0336:[C5H5O2]+H+;127.0364:[C6H7O3]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA KTRAISQAMBVUQQ 178.18129020106323 98.0336_646.4;127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 5 18 1213 1213_CNP0109340 0.6331481900605433
0.4654120333861387 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-25(30)26(33-19(5)28)24(29)15-32-27/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1068.0;1068.0;1244.0;1144.0 2 98.0336:C([C])(=O)O[C][C][C];127.0364:C([C])(=O)O[C]([C][C])[C][O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])OC([C])=O)[O])[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])OC([C])=O)[O])[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O] 462.298139064 CNP0247511 C27H42O6 98.0336:[C5H6O2]+;127.0364:[C6H7O3]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA NFSYUTKZAPTDSJ 178.18129020106323 98.0336_646.4;127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 5 18 1213 1213_CNP0247511 0.6394431171969303
0.4646835232426425 InChI=1S/C27H42O6/c1-4-15-6-8-19-18-7-5-16-13-17(9-11-27(16,3)20(18)10-12-26(15,19)2)32-25-24(31)23(30)22(29)21(14-28)33-25/h4-5,15,17-25,28-31H,1,6-14H2,2-3H3 1604.0;1244.0;1156.0;1408.0;1244.0;1144.0 2 98.0336:[C]([C])([C])O[C][C][O];215.0896:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.1185:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];337.1621:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];338.1663:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];377.1929:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C][C][C]13)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 462.2981390639999 CNP0018650 C27H42O6 98.0336:[C5H8O2-2H]+;215.0896:[C10H16O5-H]+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA IUHXQFZAXDVYTB 177.90238276425225 98.0336_646.4;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 6 18 1213 1213_CNP0018650 0.6161663934241198
0.4616894976208144 InChI=1S/C27H42O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,28-29,31H,5-13H2,1-4H3 1156.0;1056.0;1492.0;1392.0;808.0;1244.0;1392.0;1156.0;696.0;1044.0;1144.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]([C])([C])C([C])([C]=O)[O];112.0482:[C]([C])([C])C([C])([C]=O)[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];127.0364:[C]1([C][C][C]([C][C]1[O])[O])[O];142.0603:[C]([C]C([C]=O)([C]([C])[C])[O])[O];156.0742:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];186.0853:[C]1([C][C]([C])C([C][C]1[O])(C([C])=O)[O])[O];197.0793:[C]1[C]C(C2([C][C]([C]([C][C]2[C]1)[O])[O])[O])=O;199.0951:[C]1[C]C(C2([C][C]([C]([C][C]2[C]1)[O])[O])[O])=O;377.1929:[C]1[C][C]2[C]([C]C(C3([C][C]([C]([C]C23[C])[O])[O])[O])=O)[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.2981390639999 CNP0180001 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H10O3]+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA XRTVQZVQFIZUBV 176.75613103476644 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0180001 0.5725578221551988
0.4495173163139332 InChI=1S/C27H42O6/c1-16(2)11-22(30)33-19-13-25(6)20(24(4,5)23(19)32-17(3)29)9-10-26-12-18(7-8-21(25)26)27(31,14-26)15-28/h11,18-21,23,28,31H,7-10,12-15H2,1-6H3 460.0;1244.0;796.0;696.0;696.0;1056.0;1056.0;796.0;796.0;696.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:C([C])([C])=[C]C(=O)O[C];112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];142.0603:C([C])([C])=[C]C(=O)O[C][C][O];156.0742:C([C])([C])=[C]C(=O)O[C]([C])[C][O];186.0853:C([C])([C])=[C]C(=O)O[C][C]OC([C])=O;197.0793:C([C])([C])=[C]C(=O)O[C]([C])[C]OC([C])=O;199.0951:C([C])([C])=[C]C(=O)O[C]([C])[C]OC([C])=O;377.1929:[C]1[C][C]2C([C])([C])[C]([C]([C]C2([C])[C]C13[C][C]C([C]3)([C][O])[O])O[C]=O)OC([C])=O 462.298139064 CNP0340345 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA NWSFXPDOIRGIEK 172.09605605982068 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0340345 0.6928971719634567
0.4459955784585278 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-26(33-19(5)28)25(30)24(29)15-32-27/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1168.0;1244.0;1144.0 2 127.0364:C([C])(=O)O[C][C]([C][C])[O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])[O])OC([C])=O)[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])[O])OC([C])=O)[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)[O])[O])OC([C])=O 462.298139064 CNP0235098 C27H42O6 127.0364:[C6H8O3-H]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA QPUWSOCUCGRBKP 170.74777163696083 127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 4 18 1213 1213_CNP0235098 0.632560207495681
0.4450711197122746 InChI=1S/C27H42O6/c1-15-11-21(29)27(32-14-15)16(2)26(31)22(33-27)13-25(30)20-6-5-17-12-18(28)7-9-23(17,3)19(20)8-10-24(25,26)4/h5,15-16,18-22,28-31H,6-14H2,1-4H3 1156.0;1868.0;1168.0;1068.0;808.0;1504.0;1156.0;1404.0;1044.0;1244.0;796.0;1392.0 2 98.0336:[C]1[C][C]([C]O[C]1)[O];111.0418:[C]1([C])[C][C][C](O[C]1)[O];112.0482:[C]1([C])[C][C][C](O[C]1)[O];113.0559:[C]1([C])[C][C]([C]O[C]1)[O];127.0364:[C]1([C][C]([C]([C])[C]1[O])[O])[O];142.0603:[C]1[C][C](C([C][C])(O[C]1)[O])[O];156.0742:[C]([C])C1([C])[C]([C][C]([C]1[O])[O])[O];186.0853:[C]1[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];197.0793:[C]1[C][C](C2([C]([C])[C]([C]([C])O2)[O])O[C]1)[O];199.0951:[C]1([C])[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];243.1185:[C]1([C])[C][C](C2([C]([C])[C]([C]([C][C][O])O2)[O])O[C]1)[O];377.1929:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])C([C][C]4C3([C]([C])C([C][O])([O])O4)[O])([C]2)[O])[O] 462.298139064 CNP0078208 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;243.1185:[C12H19O5]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA ACGOWVMZBJLEQS 170.39384599617622 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;377.1929_587.6 12 18 1213 1213_CNP0078208 0.5703504225494835
0.4449403041447347 InChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)26(31)23(33-27)12-20-18-6-5-16-10-17(28)7-8-24(16,3)19(18)11-21(29)25(20,26)4/h5,14-15,17-23,28-31H,6-13H2,1-4H3 1156.0;1868.0;1168.0;1068.0;808.0;1504.0;1156.0;1404.0;1044.0;1244.0;796.0;1404.0 2 98.0336:[C]1[C][C]([C]O[C]1)[O];111.0418:[C]1([C])[C][C][C](O[C]1)[O];112.0482:[C]1([C])[C][C][C](O[C]1)[O];113.0559:[C]1([C])[C][C]([C]O[C]1)[O];127.0364:[C]1([C])[C]([C]([C])O[C]1[O])[O];142.0603:[C]1[C][C](C([C][C])(O[C]1)[O])[O];156.0742:[C]1[C][C]([C](C1([C])[C]([C])[O])[O])[O];186.0853:[C]1[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];197.0793:[C]1[C][C](C2([C]([C])[C]([C]([C])O2)[O])O[C]1)[O];199.0951:[C]1([C])[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];243.1185:[C]1([C])C2([C]([C][C]C2([C])[C]([C])[O])OC1([C][O])[O])[O];377.1929:[C]1[C][C]([C][C]C1([C])[C]2[C][C](C3([C])[C]([C][C]4C3([C]([C])C([C][O])([O])O4)[O])[C]2)[O])[O] 462.298139064 CNP0077936 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;243.1185:[C12H18O5]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA JZDBCZCFQJSMPW 170.34376373587654 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;377.1929_587.6 12 18 1213 1213_CNP0077936 0.5722057129783198
0.4354577507576733 InChI=1S/C27H42O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,15-16,18-22,28-31H,6-14H2,1-4H3 1156.0;1056.0;1408.0;1308.0;808.0;1504.0;1392.0;1392.0;1504.0;1504.0;1404.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C][C]([C]1)[O])[O];112.0482:[C]1[C][C]([C][C]([C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];127.0364:[C]1([C][C]([C]([C])[C]1[O])[O])[O];142.0603:[C]1([C])C([C])(O[C])O[C][C]1[O];156.0742:[C]1([C])C([C])(O[C])O[C]([C])[C]1[O];186.0853:[C]1([C])[C]([O])O[C]2[C][C]([C]([C])C12[O])[O];197.0793:[C]1([C])[C]([O])O[C]2[C][C](C([C])([C])C12[O])[O];199.0951:[C]1([C])[C]([O])O[C]2[C][C](C([C])([C])C12[O])[O];377.1929:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])C([C][C]5C4([C][C]([O])O5)[O])([C]13)[O])[O])[O] 462.298139064 CNP0298971 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA PALNVKJXLYYHQJ 166.7134029465043 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0298971 0.5751999711580879
0.4177783312694045 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h6,12,16,18,20-23,29-33H,7-11,13-14H2,1-5H3 796.0;1492.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1144.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C]=C([C])[C])[C](C([C])([C]([C])[C]([C])[C][C])[O])[O];377.1929:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0283543 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA WBOQDRZZNALTIW 159.94490203021624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;377.1929_587.6 9 18 1213 1213_CNP0283543 0.6173904898079206
0.411899710925974 InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h15-23,28-31H,1,5-13H2,2-4H3 1320.0;1256.0;808.0;708.0;708.0;1056.0;1056.0;1492.0;1244.0;1044.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C]C(=[C])[C]O[C]1[O];112.0482:[C]1[C]C(=[C])[C]O[C]1[O];113.0559:[C]1[C]C(=[C])[C]O[C]1[O];142.0603:[C]1[C][C]([C]([C])[C]([C]1[O])[O])[O];156.0742:[C]1[C]C([C])([C]([C])[C]([C]1[O])[O])[O];186.0853:[C]([C])C1([C])[C]([C]([C]([C][C]1[O])[O])[O])[O];197.0793:[C]1[C][C][C][C]2[C]([C]([C]([C]C12[O])[O])[O])[O];199.0951:[C]1[C][C][C][C]2[C]([C]([C]([C]C12[O])[O])[O])[O];377.1929:[C]1[C][C]2[C]([C][C]C3([C][C]([C]([C](C23[C])[O])[O])[O])[O])[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.298139064 CNP0181124 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H15O4-H]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA QJHBFAPCBZSCME 157.6942937900859 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0181124 0.5278405360911755
0.411899710925974 InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3 1320.0;1256.0;808.0;708.0;708.0;1056.0;1056.0;1492.0;1244.0;1044.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C]C(=[C])[C]O[C]1[O];112.0482:[C]1[C]C(=[C])[C]O[C]1[O];113.0559:[C]1[C]C(=[C])[C]O[C]1[O];142.0603:[C]1[C][C]([C]([C])[C]([C]1[O])[O])[O];156.0742:[C]1[C][C]([C]([C])C([C])([C]1[O])[O])[O];186.0853:[C]([C])C1([C])[C]([C][C]([C]([C]1[O])[O])[O])[O];197.0793:[C]1[C][C][C][C]2[C]([C][C]([C](C12[O])[O])[O])[O];199.0951:[C]1[C][C][C][C]2[C]([C][C]([C](C12[O])[O])[O])[O];377.1929:[C]1[C][C]2[C]([C][C]C3([C]([C]([C][C](C23[C])[O])[O])[O])[O])[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.298139064 CNP0255439 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H15O4-H]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA LLALJIDXOPBDFG 157.6942937900859 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0255439 0.5278405360911755
0.3978952119449921 InChI=1S/C27H42O6/c1-19(14-17-32-22(4)28)12-15-26(5)20(2)13-16-27(21(3)8-7-9-23(26)27)18-33-25(30)11-10-24(29)31-6/h8,14,20,23H,7,9-13,15-18H2,1-6H3 696.0;1244.0;796.0;448.0;348.0;1291.0;1392.0;1392.0;1492.0 2 98.0336:[C]([C]=[C])OC([C])=O;111.0418:[C]([C]=[C][C])OC([C])=O;112.0482:[C]([C]=[C][C])OC([C])=O;113.0559:[C]([C]=[C][C])OC([C])=O;127.0364:[C]([C][C]O[C])C(=O)O[C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C][C][C];197.0793:[C]([C]C(=O)O[C])C(=O)O[C][C]C([C])=[C];199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C]C([C])=[C];377.1929:[C]([C]C(=O)O[C])C(=O)O[C][C]1[C][C][C]([C])C([C])([C][C][C]=[C][C]OC([C])=O)[C]1 462.2981390639999 CNP0133562 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA DYPBOQNNHXVBDA 152.33272271317196 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 9 18 1213 1213_CNP0133562 0.8943178291248763
0.3916999507057709 InChI=1S/C27H42O6/c1-19(2)17-24(30)33-23-12-15-26(6,13-9-20(3)25(4,5)32-8)14-10-21(18-28)22(29)11-16-27(23,7)31/h10-12,15-17,20,23,28,31H,9,13-14,18H2,1-8H3 460.0;696.0;696.0;696.0;1044.0;960.0;696.0;1256.0;1056.0;1156.0;696.0;796.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:[C]=[C]C(C(=[C])[C][O])=O;112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];127.0364:[C]=[C][C]([C]([C])[O])O[C]=O;142.0603:[C](=[C]C([C][C][O])=O)[C]([C])[O];156.0742:C([C])([C])=[C]C(=O)O[C][C]([C])[O];186.0853:[C](=[C]C(C(=[C])[C][O])=O)C([C])([C][O])[O];197.0793:[C][C]=C([C][O])C([C]=[C]C([C])([C][O])[O])=O;199.0951:[C][C]=C([C][O])C([C]=[C]C([C])([C][O])[O])=O;227.1985:[C]([C][C]([C])C([C])([C])O[C])[C]([C])[C][C]=[C][C][O];301.14:[C]1[C]=[C]C([C]=[C]C([C])([C]([C]=[C][C]1[C])OC([C]=C([C])[C])=O)[O])=O 462.298139064 CNP0133665 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H6O2]+H+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;227.1985:[C14H26O2]+H+;301.14:[C18H22O4-H]+ UHFFFAOYSA ZPAVYDHHQKCJNL 149.96088966728848 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;227.1985_170.4;301.14_120.5 12 18 1213 1213_CNP0133665 0.7988946390046895
0.3846245098655851 InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3 1492.0;1056.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1492.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C][C][C]([C]([C])[C])C([C])([C]([C])OC([C])([C])[C])[O];377.1929:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0127410 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA JWXMXJQGIRXWDG 147.25208308901156 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;377.1929_587.6 9 18 1213 1213_CNP0127410 0.7402164215942333
0.3524369988488757 InChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3 1144.0;1044.0;1244.0;1144.0;796.0;1392.0;1392.0;1392.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:[C]([C])[C]([C])C(=O)O[C];142.0603:C(=[C])([C][O])[C][C]OC([C])=O;156.0742:C(=[C])([C]([C])[O])[C][C]OC([C])=O;199.0951:[C]([C])[C]([C])C(=O)O[C][C][C]OC([C])=O;377.1929:C=1([C])[C][C]([C]2[C]([C](C(=[C])[C][O])[C]([C])[C][C](C1C2([C])[C])[O])OC([C])=O)O[C]=O 462.298139064 CNP0190438 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;199.0951:[C10H15O4]+;377.1929:[C21H29O6]+ UHFFFAOYSA JHDROULESJIQAM 134.9292125358132 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;199.0951_323.2;377.1929_587.6 8 18 1213 1213_CNP0190438 0.8291013908193938
0.3354557297528396 InChI=1S/C27H42O6/c1-19(14-17-32-25(30)13-12-24(29)31-6)8-10-22-20(2)9-11-23-26(4,18-33-21(3)28)15-7-16-27(22,23)5/h9,14,22-23H,7-8,10-13,15-18H2,1-6H3 696.0;796.0;696.0;696.0;972.0;1355.0;908.0;348.0;796.0;348.0 2 98.0336:[C]([C]=[C][C])O[C]=O;111.0418:[C]([C]=C([C])[C])O[C]=O;112.0482:[C]([C]=C([C])[C])O[C]=O;113.0559:[C]([C]=C([C])[C])O[C]=O;127.0364:[C]([C][C]=O)C(=O)O[C][C];142.0603:[C]([C][C]O[C])C(=O)O[C][C];156.0742:[C]([C][C]=O)C(=O)O[C][C]=[C][C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C]=[C][C];197.0793:[C][C][C]=[C][C]OC([C][C]C(=O)O[C])=O;199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C]=C([C])[C] 462.2981390639999 CNP0373302 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H9O3+2H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H15O4]+ UHFFFAOYSA JBKOFQXECNQYPG 128.42799593690165 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0373302 0.8624042963585603
0.3180111758313496 InChI=1S/C27H42O6/c1-14-7-10-26(32-13-14)15(2)21-22(33-26)23(30)27(31)19-6-5-16-11-17(28)12-20(29)25(16,4)18(19)8-9-24(21,27)3/h5,14-15,17-23,28-31H,6-13H2,1-4H3 1156.0;1056.0;1408.0;1308.0;808.0;1392.0;1392.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C][C]([C]1)[O])[O];112.0482:[C]1[C][C]([C][C]([C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];156.0742:[C]1([C])[C][C]([C][O])OC1([C])O[C];186.0853:[C]1[C][C]([C])[C]O[C]1O[C][C]([C][O])[O];377.1929:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]5[C][C]([O])O[C]5[C](C4([C]13)[O])[O])[O])[O] 462.2981390639999 CNP0332907 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;377.1929:[C21H29O6]+ UHFFFAOYSA POFBSVIXQGBRSP 121.74941244154483 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;156.0742_323.2;186.0853_293.8;377.1929_587.6 7 18 1213 1213_CNP0332907 0.523468978759642
0.3173486175612751 InChI=1S/C27H42O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-22,24,28-30H,5-12H2,1-4H3 1156.0;1056.0;1244.0;1144.0;808.0;1144.0;1144.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C][O];156.0742:[C]1([C][C]([C]([C][C]1)[O])[O])[C]([C])[O];377.1929:[C]12[C][C]([C]3[C][C]([C]([C]C3([C])[C]2[C]C(C4([C])[C]1[C][C]5[C]4[C][C]([O])O5)=O)[O])[O])[O] 462.298139064 CNP0401654 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H13O3-H]+;377.1929:[C21H29O6]+ UHFFFAOYSA HESWABSSQSZCQW 121.49575443761158 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;377.1929_587.6 7 18 1213 1213_CNP0401654 0.5211087125941813
0.3088971087787838 InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3 1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1392.0;1492.0;696.0;1156.0 2 98.0336:[C]=[C][C]([C]([C])[O])[O];111.0418:[C]1=[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1=[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1=[C][C]([C]([C][C]1)[O])[O];127.0364:[C](=[C][C]([C]([C])[O])[O])[C]=O;142.0603:C1(=[C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:C1(=[C][C]([C]([C][C]1[C])[O])[O])[C]=O;197.0793:C1(=[C][C]([C]([C]C1([C])[C]([C])[O])[O])[O])[C]=O;199.0951:C1(=[C][C]([C]([C]C1([C])[C]([C])[O])[O])[O])[C]=O;227.1985:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C]1[C])[O];301.14:[C]([C])C1(C2=[C]C(C3=[C][C][C]([C]C3([C])C2([C][C][C]1[C])[O])[O])=O)[O] 462.2981390639999 CNP0221261 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;227.1985:[C14H26O2]+H+;301.14:[C18H22O4-H]+ UHFFFAOYSA FTLSNJYQNPACDY 118.26012529400386 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;227.1985_170.4;301.14_120.5 11 18 1213 1213_CNP0221261 0.5480062745005247
0.290984153341883 InChI=1S/C27H42O6/c1-17(2)14-23(29)33-21-16-19(4)20(11-10-18(3)15-22(28)31-7)26(5)12-9-13-27(6,24(21)26)25(30)32-8/h15-17,20-21,24H,9-14H2,1-8H3 448.0;1044.0;796.0;448.0;348.0 2 98.0336:[C]([C])=[C]C(=O)O[C];111.0418:[C][C][C]=[C]C(=O)O[C];112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];377.1929:[C]([C]C([C])=[C]C(=O)O[C])[C]1C([C])=[C][C]([C]([C]1[C])[C]([C])C(=O)O[C])OC([C])=O 462.298139064 CNP0147874 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;377.1929:[C21H29O6]+ UHFFFAOYSA IZKRIZKDVGOMOE 111.40221599621606 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;377.1929_587.6 5 18 1213 1213_CNP0147874 0.8844994075233596
0.2659225520534619 InChI=1S/C27H42O6/c1-9-17(3)24(30)33-20-14-25(6,7)23-13-22(29)18(4)21(11-12-26(8,31)10-2)27(23,15-20)16-32-19(5)28/h9-10,20-23,29,31H,2,4,11-16H2,1,3,5-8H3 460.0;1244.0;796.0;696.0;696.0 2 98.0336:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0482:[C]([C])=C([C])C(=O)O[C];113.0559:[C]([C])=C([C])C(=O)O[C];377.1929:[C]([C])=C([C])C(=O)O[C][C]C1([C]OC([C])=O)[C]([C][C][C]([C])[O])C(=[C])[C]([C][C]1)[O] 462.298139064 CNP0319477 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA NTBUNIPLWOGODD 101.80747385002276 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;377.1929_587.6 5 18 1213 1213_CNP0319477 0.7293017708862117
0.2657327204855536 InChI=1S/C27H42O6/c1-14(25(32)33)5-6-21(29)15(2)24-23(31)13-19-17-12-22(30)20-11-16(28)7-9-26(20,3)18(17)8-10-27(19,24)4/h14-20,22,24,28,30H,5-13H2,1-4H3,(H,32,33) 1044.0;708.0;708.0;808.0;696.0;448.0;1244.0;796.0;696.0 2 98.0336:[C]([C])([C]=O)[C][C]=O;111.0418:[C]([C][C]([C])[C]=O)[C]=O;112.0482:[C]([C][C]([C])[C]=O)[C]=O;113.0559:[C]([C][C]([C])[C]=O)[C]=O;142.0603:[C]([C][C]C(=O)[O])C([C][C])=O;156.0742:[C]([C][C]([C])C(=O)[O])C([C][C])=O;186.0853:[C]([C][C]C(=O)[O])C([C]([C])[C][C]=O)=O;197.0793:[C]([C][C]([C])C(=O)[O])C([C]([C])[C][C]=O)=O;199.0951:[C]([C][C]([C])C(=O)[O])C([C]([C])[C][C]=O)=O 462.298139064 CNP0308826 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;142.0603:[C7H10O3]+;156.0742:[C8H13O3-H]+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+ UHFFFAOYSA PZIRUHCJZBGLDY 101.73479753040829 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 9 18 1213 1213_CNP0308826 0.4206395199257302
0.2645446319447295 InChI=1S/C27H42O6/c1-13-12-32-27(24(31)23(13)30)14(2)22-20(33-27)11-19-17-6-5-15-9-16(28)10-21(29)26(15,4)18(17)7-8-25(19,22)3/h5,13-14,16-24,28-31H,6-12H2,1-4H3 1068.0;1068.0;1068.0;1168.0;1168.0;1156.0;1068.0;1044.0;1244.0;796.0 2 98.0336:[C]([C])([C][O])[C][C][O];111.0418:[C]1([C])[C]O[C][C]([C]1)[O];112.0482:[C]1([C])[C]O[C][C]([C]1)[O];113.0559:[C]1([C])[C]O[C][C]([C]1)[O];127.0364:[C]1([C])[C]O[C]([C]([C]1)[O])[O];142.0603:[C]1[C]O[C]([C][C])[C]([C]1[O])[O];156.0742:[C]1([C])[C]OC([C][C])([C]([C]1)[O])[O];186.0853:[C]1[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O];197.0793:[C]1[C]OC2([C]([C])[C][C]([C])O2)[C]([C]1[O])[O];199.0951:[C]1([C])[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O] 462.2981390639999 CNP0306771 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+ UHFFFAOYSA YKEDJRDTHURFJC 101.27994218956778 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0306771 0.5123477165645953
0.2614932827564223 InChI=1S/C28H38N4O2/c33-27-23-26(25-13-5-2-6-14-25)30-19-9-18-29-17-7-8-21-32(22-10-20-31-27)28(34)16-15-24-11-3-1-4-12-24/h1-6,11-16,26,29-30H,7-10,17-23H2,(H,31,33) 1070.0;1013.0;1013.0;710.0;2077.0;958.0;753.0 2 127.0364:[c]1[c][c][c]c([c]1)[C][C][C]=[N];142.0603:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];156.0742:[c]1[c][c][c]c([c]1)[C][C][C]=N[C][C];186.0853:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C][C][C])=O;215.0896:[c]([c])c([c][c])[C]=[C]C([N][C][C][C]N=[C][O])=O;227.1985:[C]([C][C][N][C][C][C])[C][N][C][C][C]N=C([C])[O];243.1185:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C][C][C]N=C([C])[O])=O 462.299476456 CNP0262513 C28H38N4O2 127.0364:[C9H6N-H]+;142.0603:[C10H8N]+;156.0742:[C11H10N]+;186.0853:[C12H13NO-H]+;215.0896:[C12H13N2O2-2H]+;227.1985:[C12H24N3O]+H+;243.1185:[C14H16N2O2-H]+ UHFFFAOYSA ASBBGSDFHKCHMP 100.11174434287508 127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;215.0896_352.6;227.1985_170.4;243.1185_129.3 7 18 1213 1213_CNP0262513 0.32138682758234993
0.2602842474988966 InChI=1S/C26H39FN2O4/c1-16(25(32)28-15-18-5-7-19(27)8-6-18)20-9-12-26(3)13-10-21(17(2)23(26)24(20)31)29-22(30)11-14-33-4/h5-8,16-17,20-21,23-24,31H,9-15H2,1-4H3,(H,28,32)(H,29,30) 1256.0;1837.0;1201.0;1101.0;1572.0;1772.0;1672.0;1380.0;1920.0;2020.0;796.0 2 98.0336:[C]([C]C(=N[C])[O])[O];111.0418:[c]([c][c][C][N])c([c])F;112.0482:[C]([C])([C][C][O])C(=[N])[O];113.0559:[C]([C])([C][C][O])C(=[N])[O];127.0364:[c]([c][c][C]N=[C][O])[c]F;142.0603:[c]([c][c][C]N=[C][O])c([c])F;156.0742:[c]([c][c][C]N=C([C][C])[O])[c]F;186.0853:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C][C])[O];197.0793:[c]([c][c][C]N=C([C]([C])[C][C][O])[O])[c]F;199.0951:[c]([c][c][C]N=C([C]([C])[C][C][O])[O])[c]F;227.1985:[C]1[C][C]([C]([C])[C]C1([C])[C])N=C([C][C]O[C])[O] 462.289385948 CNP0042023 C26H39FN2O4 98.0336:[C4H6NO2-2H]+;111.0418:[C6H5FN]+H+;112.0482:[C5H8NO2-2H]+;113.0559:[C5H8NO2-H]+;127.0364:[C6H5FNO]+H+;142.0603:[C7H6FNO+2H]+H+;156.0742:[C8H9FNO+H]+H+;186.0853:[C12H14NO-2H]+;197.0793:[C10H12FNO2]+;199.0951:[C10H12FNO2+H]+H+;227.1985:[C13H23NO2+H]+H+ UHFFFAOYSA KXCDQVZBMCDCMY 99.64886962836212 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;227.1985_170.4 11 18 1213 1213_CNP0042023 0.3268789620576247
0.2486977390288555 InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3 1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1044.0;796.0 2 98.0336:[C][C]C([C]([C])[O])=O;111.0418:[C]1[C]C([C]([C][C]1)[O])=O;112.0482:[C]1[C]C([C]([C][C]1)[O])=O;113.0559:[C]1[C]C([C]([C][C]1)[O])=O;127.0364:[C]([C]C([C]([C])[O])=O)[C]=O;142.0603:[C]1([C]C([C]([C][C]1)[O])=O)[C]=O;156.0742:[C]1([C]C([C]([C][C]1[C])[O])=O)[C]=O;227.1985:[C]([C][C]([C]([C])[C]([C])[C]([C])[C][C])[O])C([C])([C])[O];301.14:[C]1[C][C]2C(=[C]C([C]3[C]C([C]([C][C]23)[O])=O)=O)C4([C][C][C]C14[C])[O] 462.2981390639999 CNP0128673 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;227.1985:[C14H27O2]+;301.14:[C18H22O4-H]+ UHFFFAOYSA GDSSFVCRVUQMRG 95.21301735119374 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5 9 18 1213 1213_CNP0128673 0.5328082234421069
0.2424759716034425 InChI=1S/C27H42O6/c1-15(5-8-21(30)31)16-9-10-24(3)17-6-7-18-25(4,22(32)33)19(28)13-20(29)27(18)14-26(17,27)12-11-23(16,24)2/h15-20,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33) 1056.0;1244.0;1144.0;796.0;1056.0;1492.0;1392.0;1392.0;1392.0;1392.0 2 98.0336:[C]([C])[C]([C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];127.0364:[C]([C][C][O])[C]([C])C(=O)[O];142.0603:[C]([C])C([C])([C]([C])[O])C(=O)[O];156.0742:[C]([C][C])[C]C([C])([C][O])C(=O)[O];186.0853:[C]1([C])C([C])([C]([C][C]([C]1)[O])[O])C(=O)[O];197.0793:[C]1([C][C](C2([C][C]2)[C]C1([C])C(=O)[O])[O])[O];199.0951:[C]1([C])C([C])([C]([C][C]([C]1[C])[O])[O])C(=O)[O] 462.298139064 CNP0298461 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H7O3]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA PLBUBUFCNAFBIN 92.83103650913148 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0298461 0.4130187463198922
0.2423593526275365 InChI=1S/C27H42O6/c1-15(7-6-10-24(2,3)32)16-9-12-27(33)18-13-20(28)19-14-21(29)22(30)23(31)26(19,5)17(18)8-11-25(16,27)4/h7,13,16-17,19,21-23,29-33H,6,8-12,14H2,1-5H3 1492.0;1392.0;1492.0;1492.0;1244.0;1492.0;1156.0;960.0;1144.0;1392.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]([C])[C]([C]=[C][C]=O)[O];112.0482:[C]([C])[C]([C]=[C][C]=O)[O];113.0559:[C]([C])[C]([C])[C]([C][O])[O];127.0364:[C]1[C][C]([C]([C]([C]1)[O])[O])[O];142.0603:[C]=[C]C([C][C][C]([C][O])[O])=O;156.0742:[C]1([C][C][C]([C]([C]1[C])[O])[O])[C]=O;186.0853:[C]1([C][C]([C]([C]([C]1[C])[O])[O])[O])C([C])=O;197.0793:[C]1=[C]C([C]2[C][C]([C]([C]([C]2[C]1)[O])[O])[O])=O;199.0951:[C]([C])C1([C])[C]([C][C]([C]([C]1[O])[O])[O])[C]=O 462.2981390639999 CNP0248656 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H6O2]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H11O4+H]+H+;199.0951:[C10H15O4]+ UHFFFAOYSA RQKPNNORGBQNHF 92.78638936187645 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0248656 0.5442127342234122
0.2294744297378041 InChI=1S/C27H42O6/c1-16(31-17(2)28)27(33-19(4)30)14-11-24-22-8-7-20-15-21(32-18(3)29)9-12-25(20,5)23(22)10-13-26(24,27)6/h16,20-24H,7-15H2,1-6H3 1144.0;1256.0;1156.0;796.0;1256.0;1156.0;1439.0;696.0;1392.0 2 98.0336:[C][C][C]([C])O[C]=O;111.0418:[C]([C])[C]([C])OC([C])=O;112.0482:[C]([C])[C]([C])OC([C])=O;113.0559:[C][C][C]([C])OC([C])=O;127.0364:[C]([C])([C]([C])OC([C])=O)[O];142.0603:[C]([C])[C]([C]([C])[O])OC([C])=O;156.0742:[C]([C])([C]([C])OC([C])=O)O[C][C];186.0853:[C]([C])[C]([C]([C])OC([C])=O)OC([C])=O;199.0951:[C]([C])([C]([C]([C])[C])OC([C])=O)OC([C])=O 462.2981390639999 CNP0009740 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA NNYJGPIGVZVGNC 87.85344388573543 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;199.0951_323.2 9 18 1213 1213_CNP0009740 0.5441899744267227
0.2294744297378041 InChI=1S/C27H42O6/c1-15(31-16(2)28)25-24(33-18(4)30)14-23-21-8-7-19-13-20(32-17(3)29)9-11-26(19,5)22(21)10-12-27(23,25)6/h15,19-25H,7-14H2,1-6H3 1144.0;1256.0;1156.0;796.0;1256.0;1156.0;1439.0;696.0;1392.0 2 98.0336:[C][C][C]([C])O[C]=O;111.0418:[C]([C])[C][C]OC([C])=O;112.0482:[C]([C])[C][C]OC([C])=O;113.0559:[C][C][C]([C])OC([C])=O;127.0364:[C]([C])([C][C]OC([C])=O)[O];142.0603:[C]([C])([C][C]([C])OC([C])=O)[O];156.0742:[C]([C])([C][C]OC([C])=O)O[C][C];186.0853:[C]([C])([C][C]([C])OC([C])=O)OC([C])=O;199.0951:[C]([C])([C][C]([C][C])OC([C])=O)OC([C])=O 462.298139064 CNP0283843 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA GWROZCCWWHOXLM 87.85344388573543 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;199.0951_323.2 9 18 1213 1213_CNP0283843 0.5725072201691418
0.2245892311907877 InChI=1S/C27H42O6/c1-23(2,31)27-13-20(30)26(5,33-27)22-19(32-27)12-17-21-16(7-9-25(17,22)4)24(3)8-6-15(28)10-14(24)11-18(21)29/h11,15-22,28-31H,6-10,12-13H2,1-5H3 1156.0;1492.0;1392.0;1392.0;1044.0;1044.0;1044.0;1244.0;796.0 2 98.0336:[C]1([C][C]O[C]1[C])[O];111.0418:[C]([C][C][O])=[C][C]([C])[O];112.0482:[C]([C][C][O])=[C][C]([C])[O];113.0559:[C]([C][C]([C])[O])=[C][C][O];142.0603:[C]1([C][C]2O[C][C]C1([C])O2)[O];156.0742:[C]1([C])[C]C2([C])[C]([C][C](O1)O2)[O];186.0853:[C]1([C]C2([C]([C])[O])O[C][C]C1([C])O2)[O];197.0793:[C]1([C])[C]C2([C])[C]([C]C([C]([C])[O])(O1)O2)[O];199.0951:[C]1([C]C2(C([C])([C])[O])O[C][C]C1([C])O2)[O] 462.2981390639999 CNP0431644 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H9O2]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+ UHFFFAOYSA MRLWFVNWHOFFJV 85.98316353723925 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 9 18 1213 1213_CNP0431644 0.49197729528811196
0.2201464634675332 InChI=1S/C27H42O6/c1-9-17(3)24(30)33-21-15-27(16-32-19(5)28)20(13-14-26(8,31)10-2)18(4)11-12-22(27)25(6,7)23(21)29/h9-11,20-23,29,31H,2,12-16H2,1,3-8H3 460.0;796.0;696.0;696.0;1044.0;696.0;696.0;1144.0 2 98.0336:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0482:[C]([C])=C([C])C(=O)O[C];113.0559:[C]([C])=C([C])C(=O)O[C];127.0364:C([C])(=[C])C(=O)O[C][C][O];142.0603:[C]([C])=C([C])C(=O)O[C][C][O];156.0742:[C]([C])=C([C])C(=O)O[C]([C])[C][O];243.1185:C([C])(=O)O[C][C]1[C][C]([C](C([C])([C])[C]1)[O])O[C]=O 462.298139064 CNP0171655 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;243.1185:[C12H17O5+H]+H+ UHFFFAOYSA NPSGFTYOQIQFJQ 84.28226620711727 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;243.1185_129.3 8 18 1213 1213_CNP0171655 0.7999323701241728
0.2030568738532432 InChI=1S/C27H42O6/c1-7-31-24-26(5)12-8-11-25(4)20(27(6,30)15-19(32-24)23(25)26)10-9-16(2)13-18(28)22-17(3)14-21(29)33-22/h13-14,18-20,22-24,28,30H,7-12,15H2,1-6H3 348.0;808.0;908.0;1056.0;348.0;712.0;1044.0 2 98.0336:C1([C])=[C]C(=O)O[C]1;111.0418:C1([C])=[C]C(=O)O[C]1[C];112.0482:C1([C])=[C]C(=O)O[C]1[C];113.0559:C([C])([C])=[C][C]([C][O])[O];127.0364:C1([C])=[C]C(=O)O[C]1[C][O];142.0603:C1([C])=[C]C(=O)O[C]1[C]([C])[O];156.0742:[C][C]C([C])=[C][C]([C]O[C]=O)[O] 462.298139064 CNP0245026 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H11O3]+H+ UHFFFAOYSA JEAJJMDKROSZQC 77.73957949503027 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0245026 0.7408451442659777
0.1484343571216584 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-33H,7-11,13-14H2,1-5H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.298139064 CNP0156494 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA ZYXLMHXQZHELAP 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0156494 0.43251360126912775
0.1484343571216584 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)17-8-11-25(3)15(17)6-7-16-18(25)12-20(28)19-13-21(29)22(30)14-26(16,19)4/h6,12,16-17,19,21-23,29-33H,7-11,13-14H2,1-5H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.2981390639999 CNP0269549 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA DSUMGVHMUUADBM 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0269549 0.45661085127795314
0.1484343571216584 InChI=1S/C27H42O6/c1-15(14-28)5-8-24(32)27(4,33)18-9-10-25(2)16(18)6-7-17-19(25)11-21(29)20-12-22(30)23(31)13-26(17,20)3/h6,11,15,17-18,20,22-24,28,30-33H,5,7-10,12-14H2,1-4H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.2981390639999 CNP0415846 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA VGYHVIBSTDGROO 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0415846 0.45640907549783605
0.1230470200060157 InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-19,28-30H,7-13H2,1-6H3,(H,32,33) 1144.0;1244.0;1144.0;796.0;1044.0;696.0 2 98.0336:[C]([C][C][C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];142.0603:[C]([C][C][C][C][C]=O)C(=O)[O];156.0742:[C]([C][C]([C])[C][C][C]=O)C(=O)[O] 462.298139064 CNP0204265 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA WYUGOKWLBXFMGU 47.108100365504846 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 6 18 1213 1213_CNP0204265 0.4812589415576928
0.1196826081314213 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3 1492.0;1244.0;1144.0;1044.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.298139064 CNP0421207 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA AEFMTBQZWMUASH 45.82004761744528 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 6 18 1213 1213_CNP0421207 0.41009417359001105
0.1001763802673218 InChI=1S/C28H38N4O2/c1-18(14-21-15-19-6-3-4-8-25(19)32-21)22-16-24-23(28(34)10-5-7-20(22)17-28)9-11-27(24,33)12-13-31-26(29)30-2/h3-8,15,20,22-24,32-34H,1,9-14,16-17H2,2H3,(H3,29,30,31) 1201.0;1101.0;960.0;348.0 2 112.0482:[C]([C][C][O])[N]C(=[N])[N];113.0559:[C]([C][C][O])[N]C(=[N])[N];142.0603:[c]1[c][c]c2[c]c([C][C])nc2[c]1;156.0742:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1 462.299476456 CNP0255622 C28H38N4O2 112.0482:[C4H8N3O-2H]+;113.0559:[C4H8N3O-H]+;142.0603:[C10H8N]+;156.0742:[C11H10N]+ UHFFFAOYSA HMJPSFIAIIJVKC 38.35215981382776 112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 4 18 1213 1213_CNP0255622 0.27300184586942394
0.0876631075162837 InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33) 1144.0;1244.0;1144.0;796.0;1144.0 2 98.0336:[C]([C][C][C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];142.0603:[C]([C][C][C][C][C][O])C(=O)[O] 462.298139064 CNP0302256 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H11O3-H]+ UHFFFAOYSA DPRVTGUHOBXEIW 33.56149923035309 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7 5 18 1213 1213_CNP0302256 0.49853989985194364
1.0 InChI=1S/C29H46O7/c1-7-8-9-10-11-15-23(30)34-22-16-17-28(5)26(35-28)25(31)24-21(4)27(32)36-29(24,33-6)18-19(2)13-12-14-20(22)3/h13,20,22,25-26,31H,7-12,14-18H2,1-6H3 1244.0;908.0;796.0;1156.0;1244.0;908.0;696.0;1244.0;1144.0;696.0;796.0;1044.0;1044.0;1044.0;696.0;1044.0;1044.0;1244.0;1044.0;1756.0;696.0;696.0;1856.0;2120.0;796.0;1044.0;1044.0;348.0;348.0;348.0;348.0;1056.0 2 83.0105:[C]([C])C(=O)O[C];98.0345:[C]([C])[C][C]C(=O)[O];99.0372:[C]1([C][O])C([C])([C])O1;110.0333:C1([C])=[C][C]([C])OC1=O;111.0407:[C]([C])[C][C]C(=O)O[C];112.0491:[C]([C])[C][C][C]C(=O)[O];127.0365:C1([C])=[C][C](O[C])OC1=O;139.0726:[C]([C])[C][C][C][C]C(=O)O[C];140.0815:[C]([C])[C][C][C][C]C(=O)O[C];141.0517:C1([C])=[C]C([C])(O[C])OC1=O;142.0598:C1([C])=[C]C([C])(O[C])OC1=O;155.0679:[C]([C][C]OC([C])=O)C1([C])[C]O1;156.0721:[C]([C][C]OC([C])=O)C1([C])[C]O1;170.0914:[C]([C])C(=O)O[C][C][C]C1([C])[C]O1;171.0624:C1([C])=C([C][O])C([C])(O[C])OC1=O;183.1004:[C]([C])[C]C(=O)O[C][C][C]C1([C])[C]O1;186.0867:[C]([C][C]OC([C])=O)C1([C])[C]([C][O])O1;188.1044:[C]([C][C]OC([C])=O)C1([C])[C]([C][O])O1;200.1021:[C]([C])C(=O)O[C][C][C]C1([C])[C]([C][O])O1;215.0865:[C]([C]C([C])(O[C])O[C]=O)([C]1C([C])([C])O1)[O];227.0898:C1([C])=C([C]([C]2C([C])([C])O2)[O])[C](O[C])OC1=O;227.2004:[C]([C])[C][C][C][C][C]C(=O)O[C]([C])[C]([C])[C][C];230.1124:[C]([C])C1([C])[C]([C]([C]C([C])(O[C])O[C]=O)[O])O1;243.1195:[C]([C])[C]C([C][C]([C]1C([C])([C])O1)[O])(O[C])O[C]=O;253.1045:[C]([C])C1([C])[C]([C](C2=C([C])C(=O)OC2([C])O[C])[O])O1;381.1885:[C]([C])[C][C][C][C]C(=O)O[C][C][C]C1([C])[C]([C](C2=C([C])C(=O)O[C]2O[C])[O])O1;382.1935:[C]([C])[C][C][C][C]C(=O)O[C][C][C]C1([C])[C]([C](C2=C([C])C(=O)O[C]2O[C])[O])O1;421.2197:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C])=O;422.22:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C])=O;435.2344:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C][C])=O;449.2441:[C]([C])[C]C(=O)O[C]1[C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C([C])=[C][C][C][C]1[C])O[C])[O])O2;463.294:[C]([C])[C][C][C][C]C(=O)O[C]1[C][C]C2([C])[C]([C](C(=[C][C])C([C]C([C])=[C][C][C][C]1[C])(O[C])[O])[O])O2 506.3243538119999 CNP0107662 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H4O2+H]+H+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H6O3]+H+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H10O4]+H+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;188.1044:[C9H13O4+2H]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H13O5+H]+H+;227.0898:[C11H14O5]+H+;227.2004:[C14H26O2]+H+;230.1124:[C11H15O5+2H]+H+;243.1195:[C12H16O5+2H]+H+;253.1045:[C13H18O5-H]+;381.1885:[C20H29O7]+;382.1935:[C20H29O7]+H+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H35O7]+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA YSRUKWIOXRIYRC 646.0007721184737 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 32 37 1215 1215_CNP0107662 1.0
0.986738806879965 InChI=1S/C31H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(34)37-23(2)24-18-16-20-26-29(24)32-27-21-17-19-25(31(35)36)30(27)33-26/h16-21,23H,3-15,22H2,1-2H3,(H,35,36) 1224.0;896.0;796.0;1572.0;1572.0;896.0;1572.0;1572.0;896.0;1572.0;1672.0;1584.0;1584.0;1684.0;1584.0;1684.0;1684.0;1784.0;1672.0;1572.0;696.0;1674.0;1672.0;460.0;448.0;1572.0;348.0;348.0;348.0;348.0;1191.0 2 83.0105:[c]([c])[c]C(=O)[O];98.0345:[C]([C])C(=O)O[C][C];99.0372:[C]([C])C(=O)O[C][C];110.0333:[c]([c])[c][C]([C])O[C]=O;111.0407:[C]([C])([c][c])OC([C])=O;112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:[c]1[c][c]c2c([c]1)n[c][c]n2;139.0726:[C]([C])[C]C(=O)O[C]([C])[c][c];140.0815:[C]([C])[C][C][C]C(=O)O[C][C];141.0517:[c]1[c][c]c2c([c]1)nc([c])[c]n2;142.0598:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0679:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0721:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0914:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;171.0624:[c]1[c][c]c2c(c1[C]([C])[O])n[c][c]n2;183.1004:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;186.0867:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;200.1021:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;215.0865:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)n[c][c]n2;227.0898:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;227.2004:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C];230.1124:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c][c]c1[n];243.1195:[C]([C])[C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;253.1045:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)C(=O)[O];381.1885:[C]([C])[C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];382.1935:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])[c]c1[c]nc2c([c][c][c]c2n1)C(=O)[O];421.2197:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];422.22:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];435.2344:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];449.2441:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];463.294:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 506.314457824 CNP0218948 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H7O2]+;112.0491:[C6H10O2-2H]+;127.0365:[C8H3N2]+;139.0726:[C8H11O2]+;140.0815:[C8H14O2-2H]+;141.0517:[C9H4N2]+H+;142.0598:[C9H4N2+H]+H+;155.0679:[C10H7N2]+;156.0721:[C10H7N2]+H+;170.0914:[C11H8N2+H]+H+;171.0624:[C10H7N2O]+;183.1004:[C12H9N2+H]+H+;186.0867:[C11H8N2O+H]+H+;200.1021:[C12H9N2O+2H]+H+;215.0865:[C12H9N2O2+H]+H+;227.0898:[C13H11N2O2]+;227.2004:[C14H26O2]+H+;230.1124:[C14H17NO2-H]+;243.1195:[C14H13N2O2+H]+H+;253.1045:[C15H11N2O2+H]+H+;381.1885:[C22H23N2O4+H]+H+;382.1935:[C22H26N2O4]+;421.2197:[C25H29N2O4]+;422.22:[C25H29N2O4]+H+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA RNSGHLAVGOHUMX 637.4340311237189 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 31 37 1215 1215_CNP0218948 0.6801542847265335
0.9813706265533853 InChI=1S/C31H42N2O4/c1-22(2)16-12-10-8-6-4-5-7-9-11-13-21-28(34)37-23(3)24-17-14-19-26-29(24)32-27-20-15-18-25(31(35)36)30(27)33-26/h14-15,17-20,22-23H,4-13,16,21H2,1-3H3,(H,35,36) 1224.0;896.0;796.0;1572.0;1572.0;896.0;1572.0;1572.0;896.0;1572.0;1672.0;1584.0;1584.0;1684.0;1584.0;1684.0;1684.0;1784.0;1672.0;1572.0;696.0;1674.0;1672.0;460.0;448.0;1572.0;348.0;348.0;348.0;348.0;1584.0 2 83.0105:[c]([c])[c]C(=O)[O];98.0345:[C]([C])C(=O)O[C][C];99.0372:[C]([C])C(=O)O[C][C];110.0333:[c]([c])[c][C]([C])O[C]=O;111.0407:[C]([C])([c][c])OC([C])=O;112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:[c]1[c][c]c2c([c]1)n[c][c]n2;139.0726:[C]([C])[C]C(=O)O[C]([C])[c][c];140.0815:[C]([C])[C][C][C]C(=O)O[C][C];141.0517:[c]1[c][c]c2c([c]1)nc([c])[c]n2;142.0598:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0679:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0721:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0914:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;171.0624:[c]1[c][c]c2c(c1[C]([C])[O])n[c][c]n2;183.1004:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;186.0867:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;200.1021:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;215.0865:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)n[c][c]n2;227.0898:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;227.2004:[C]([C][C][C][C][C])[C][C][C][C][C]C(=O)O[C][C];230.1124:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c][c]c1[n];243.1195:[C]([C])[C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;253.1045:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)C(=O)[O];381.1885:[C]([C])[C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];382.1935:[C]([C][C])[C][C][C][C][C]C(=O)O[C]([C])c([c])c1[c]nc2c([c][c][c]c2n1)C(=O)[O];421.2197:[C]([C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];422.22:[C]([C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];435.2344:[C]([C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];449.2441:[C]([C][C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];463.294:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C]C(=O)O[C]([C])c([c])c1[c]nc2c([c][c][c]c2n1)[C]=O 506.314457824 CNP0215700 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H7O2]+;112.0491:[C6H10O2-2H]+;127.0365:[C8H3N2]+;139.0726:[C8H11O2]+;140.0815:[C8H14O2-2H]+;141.0517:[C9H4N2]+H+;142.0598:[C9H4N2+H]+H+;155.0679:[C10H7N2]+;156.0721:[C10H7N2]+H+;170.0914:[C11H8N2+H]+H+;171.0624:[C10H7N2O]+;183.1004:[C12H9N2+H]+H+;186.0867:[C11H8N2O+H]+H+;200.1021:[C12H9N2O+2H]+H+;215.0865:[C12H9N2O2+H]+H+;227.0898:[C13H11N2O2]+;227.2004:[C14H26O2]+H+;230.1124:[C14H17NO2-H]+;243.1195:[C14H13N2O2+H]+H+;253.1045:[C15H11N2O2+H]+H+;381.1885:[C22H23N2O4+H]+H+;382.1935:[C22H25N2O4]+H+;421.2197:[C25H29N2O4]+;422.22:[C25H29N2O4]+H+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H38N2O3]+H+ UHFFFAOYSA SMVNSSOKBDSFTH 633.9661824878772 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 31 37 1215 1215_CNP0215700 0.6779306043469797
0.8576643770066091 InChI=1S/C31H42N2O4/c1-2-3-5-10-25-26(14-16-30(34)32-17-8-9-18-32)24(23-11-15-28-29(21-23)37-22-36-28)12-13-27(25)31(35)33-19-6-4-7-20-33/h11-16,21,24-27H,2-10,17-20,22H2,1H3 405.0;1224.0;305.0;348.0;1324.0;348.0;1224.0;1168.0;1324.0;1516.0;2120.0;1920.0;2020.0;1516.0;1616.0;1492.0;796.0;753.0;853.0 2 83.0105:c1([c])[c]O[C]O1;98.0345:c1([c])c([c])O[C]O1;110.0333:[c]([c])c1c([c])O[C]O1;111.0407:[c]([c])c1c([c])O[C]O1;116.0699:[C]=[C][C]c1[c][c][c][c][c]1;186.0867:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c])=O;188.1044:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c])=O;200.1021:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c][c])=O;243.1195:[C]1[C][C]N([C]1)C([C]=[C][C][C]c2[c][c]c([c][c]2)[O])=O;253.1045:[C]1[C][C]N([C]1)C([C]=[C][C][C]c2[c][c][c]c([c]2)O[C])=O;259.1144:[C](=[C][C]c1[c][c]c2c([c]1)O[C]O2)[C]C(N([C][C])[C])=O;287.1459:[C]1[C][C][C]N([C]1)C([C][C]=[C][C]c2[c][c]c3c([c]2)O[C]O3)=O;381.1885:[C]1[C][C]N([C]1)C([C]=[C][C]2[C]([C]=[C][C]([C]2[C][C])[C]=O)c3[c][c]c4c([c]3)O[C]O4)=O;382.1935:[C]1[C][C]N([C]1)C([C]=[C][C]2[C]([C]=[C][C]([C]2[C][C])[C]=O)c3[c][c]c4c([c]3)O[C]O4)=O;421.2197:[C]([C])[C][C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1[C]=O)c3[c][c]c4c([c]3)O[C]O4;422.22:[C]([C])[C][C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1[C]=O)c3[c][c]c4c([c]3)O[C]O4;435.2344:[C]1[C][C][C]N([C]1)C([C]2[C]=[C][C](c3[c][c]c4c([c]3)O[C]O4)[C]([C]=[C]C(N5[C][C][C][C]5)=O)[C]2)=O;449.2441:[C]1[C][C][C]N([C]1)C([C]2[C]=[C][C](c3[c][c]c4c([c]3)O[C]O4)[C]([C]=[C]C(N5[C][C][C][C]5)=O)[C]2[C])=O;463.294:[C]([C])[C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1C(N3[C][C][C][C][C]3)=O)c4[c][c]c([c][c]4)[O] 506.314457824 CNP0283001 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H4O2+H]+H+;110.0333:[C6H5O2]+H+;111.0407:[C6H5O2+H]+H+;116.0699:[C9H6+H]+H+;186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;200.1021:[C13H15NO-H]+;243.1195:[C15H15NO2+H]+H+;253.1045:[C16H17NO2-2H]+;259.1144:[C15H15NO3+H]+H+;287.1459:[C17H19NO3+H]+H+;381.1885:[C23H25NO4+H]+H+;382.1935:[C23H25NO4+2H]+H+;421.2197:[C26H32NO4-H]+;422.22:[C26H32NO4]+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA VUFKHUAQGORHEN 554.0518497647793 83.0105_162.1;98.0345_229.3;110.0333_116.3;111.0407_262.0;116.0699_65.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;243.1195_474.9;253.1045_73.7;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 19 37 1215 1215_CNP0283001 0.6569797283326084
0.8057039891984578 InChI=1S/C29H46O7/c1-16(30)23-18(32)13-20-27(5)12-9-19-26(3,4)10-8-11-29(19,15-36-17(2)31)21(27)14-22(33)28(20,6)24(23)25(34)35-7/h18-24,32-33H,8-15H2,1-7H3 1244.0;1144.0;796.0;1592.0;1244.0;1144.0;796.0;1492.0;1392.0;1056.0;1156.0;1056.0;1156.0;1044.0;796.0;1044.0;1392.0;1044.0;1392.0;1044.0;1244.0;696.0;1392.0;1392.0;796.0;696.0;796.0;796.0;348.0 2 83.0105:[C]([C])([C][C]=O)[O];98.0345:C([C])([C]([C][O])[C])=O;99.0372:C([C])([C][C]([C])[O])=O;110.0333:C([C][C]([C])[C])(=O)O[C];111.0407:C([C])([C]([C]([C])[O])[C])=O;112.0491:C([C])([C]([C]([C])[O])[C])=O;127.0365:C([C])([C][C]C(=O)O[C])=O;139.0726:[C]([C])[C]([C]OC([C])=O)[C][C];140.0815:[C]([C])[C]([C]OC([C])=O)[C][C];141.0517:C([C])([C]([C])[C]C(=O)O[C])=O;142.0598:C([C])([C]([C])[C]C(=O)O[C])=O;155.0679:C([C])([C]([C][C])[C]C(=O)O[C])=O;156.0721:C([C])([C]([C][C])[C]C(=O)O[C])=O;170.0914:[C]1([C][C][C]([C])[C]([C]1)C(=O)O[C])[O];171.0624:C([C])([C]([C]([C])[O])[C]C(=O)O[C])=O;183.1004:C([C])([C]1[C]([C][C]C([C])([C][O])[C]1)[O])=O;186.0867:C([C])([C]([C][O])[C](C(=O)O[C])[C][C])=O;200.1021:[C]1([C][C]C([C])([C][O])[C]([C]1)C(=O)O[C])[O];215.0865:C([C])([C]([C][O])[C](C(=O)O[C])[C]([C])[C][O])=O;227.0898:[C]1([C][C]C([C])([C][O])[C]([C]1[C]=O)C(=O)O[C])[O];230.1124:[C]1([C][C]C([C])([C][O])[C]([C]1[C]=O)C(=O)O[C])[O];243.1195:C([C])([C]1[C]([C][C]C([C])([C][O])[C]1C(=O)O[C])[O])=O;381.1885:C([C])([C]1[C]([C][C]2[C]([C])[C]([C][C](C2([C])[C]1C(=O)O[C])[O])[C][C]OC([C])=O)[O])=O;382.1935:[C]([C])[C]([C]OC([C])=O)[C][C][C](C1([C])[C][C][C]([C](C([C])=O)[C]1C(=O)O[C])[O])[O];421.2197:[C]1[C][C][C]([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];422.22:[C]1[C][C][C]([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];435.2344:[C]1[C][C]C([C])([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];449.2441:[C]([C])C1([C]OC([C])=O)[C][C][C]C2([C])[C]3[C][C]([C](C([C])=O)[C](C(=O)O[C])C3([C])[C]([C][C]21)[O])[O];463.294:[C]1[C][C]C2([C]OC([C])=O)[C]([C][C]C3([C])[C]4[C][C]([C][C](C(=O)O[C])C4([C])[C]([C][C]32)[O])[O])C1([C])[C] 506.3243538119999 CNP0104459 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H12O4-H]+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H15O5]+;227.0898:[C11H15O5]+;230.1124:[C11H15O5+2H]+H+;243.1195:[C12H18O5]+H+;381.1885:[C20H29O7]+;382.1935:[C20H30O7]+;421.2197:[C23H34O7-H]+;422.22:[C23H34O7]+;435.2344:[C24H36O7-H]+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA PNMYVDJQDWYLAO 520.4853991211381 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 29 37 1215 1215_CNP0104459 0.7655185972291891
0.772447269495208 InChI=1S/C29H46O7/c1-5-18-7-9-22-21-8-6-19-14-20(10-13-29(19,15-30)23(21)11-12-28(18,22)4)36-27-25(33)24(32)26(16(2)34-27)35-17(3)31/h5,16,18-27,30,32-33H,1,6-15H2,2-4H3 1156.0;1592.0;808.0;1268.0;1168.0;1068.0;1168.0;1256.0;1156.0;1068.0;1068.0;820.0;1156.0;1056.0;1156.0;1056.0;1156.0;1156.0;1056.0;796.0;1056.0;1244.0;1144.0;1244.0;1144.0;1244.0;1244.0;360.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C])O[C]O[C][C];99.0372:[C]([C])[C]OC([C])=O;110.0333:[C]([C])[C]([C])OC([C])=O;111.0407:[C]([C])[C]([C])OC([C])=O;112.0491:[C]([C])[C]([C])OC([C])=O;127.0365:[C]([C])([C]([C])OC([C])=O)[O];139.0726:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];140.0815:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];141.0517:[C]([C])[C]([C][C][O])OC([C])=O;142.0598:[C]([C])[C]([C][C][O])OC([C])=O;171.0624:[C]1([C])[C]([C][C]([C]O1)[O])OC([C])=O;186.0867:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])[O];188.1044:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])[O];200.1021:[C][C][C]([C])O[C]1[C]([C]([C][C]([C])O1)[O])[O];215.0865:[C]1([C])[C]([C][C]([C](O1)O[C][C])[O])OC([C])=O;227.0898:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])OC([C])=O;230.1124:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])OC([C])=O;243.1195:[C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC([C])=O)[O];259.1144:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)OC([C])=O)[O])[O];287.1459:[C]1[C][C]([C][C]([C])[C]1[C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];381.1885:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];382.1935:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];421.2197:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];422.22:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];435.2344:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C])[C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];449.2441:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];463.294:[C](=[C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O] 506.324353812 CNP0156950 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;171.0624:[C8H12O4-H]+;186.0867:[C9H15O4-H]+;188.1044:[C9H15O4]+H+;200.1021:[C10H17O4-H]+;215.0865:[C10H14O5]+H+;227.0898:[C11H16O5-H]+;230.1124:[C11H16O5+H]+H+;243.1195:[C12H18O5]+H+;259.1144:[C12H20O6-H]+;287.1459:[C14H23O6]+;381.1885:[C20H31O7-2H]+;382.1935:[C20H31O7-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA INLRWOURCDBPMH 499.00153251471113 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 28 37 1215 1215_CNP0156950 0.8249363183817313
0.7719960371669842 InChI=1S/C29H46O7/c1-5-18-7-9-22-21-8-6-19-14-20(10-13-29(19,15-30)23(21)11-12-28(18,22)4)36-27-25(33)26(35-17(3)31)24(32)16(2)34-27/h5,16,18-27,30,32-33H,1,6-15H2,2-4H3 1056.0;1592.0;1268.0;1268.0;1168.0;1068.0;1168.0;1256.0;1156.0;1068.0;1068.0;820.0;1156.0;1056.0;1156.0;1056.0;1156.0;1156.0;1056.0;796.0;1056.0;1244.0;1144.0;1244.0;1144.0;1244.0;1244.0;360.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C])O[C]O[C][C];99.0372:[C]([C])[C]([C][C][O])[O];110.0333:[C]([C])[C][C]OC([C])=O;111.0407:[C]([C])[C][C]OC([C])=O;112.0491:[C]([C])[C][C]OC([C])=O;127.0365:[C]([C])([C][C]OC([C])=O)[O];139.0726:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];140.0815:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];141.0517:[C]([C])[C][C]([C][O])OC([C])=O;142.0598:[C]([C])[C][C]([C][O])OC([C])=O;171.0624:[C]1([C])[C][C]([C]([C]O1)[O])OC([C])=O;186.0867:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])[O];188.1044:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])[O];200.1021:[C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)[O])[O];215.0865:[C]1([C])[C][C]([C]([C](O1)O[C][C])[O])OC([C])=O;227.0898:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])OC([C])=O;230.1124:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])OC([C])=O;243.1195:[C][C][C]([C])O[C]1[C]([C]([C][C]([C])O1)OC([C])=O)[O];259.1144:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])OC([C])=O)[O];287.1459:[C]1[C][C]([C][C]([C])[C]1[C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];381.1885:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];382.1935:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];421.2197:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];422.22:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];435.2344:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C])[C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];449.2441:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];463.294:[C](=[C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O] 506.324353812 CNP0432125 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H9O2-2H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;171.0624:[C8H12O4-H]+;186.0867:[C9H15O4-H]+;188.1044:[C9H15O4]+H+;200.1021:[C10H17O4-H]+;215.0865:[C10H14O5]+H+;227.0898:[C11H16O5-H]+;230.1124:[C11H16O5+H]+H+;243.1195:[C12H18O5]+H+;259.1144:[C12H20O6-H]+;287.1459:[C14H23O6]+;381.1885:[C20H31O7-2H]+;382.1935:[C20H31O7-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA NVGMTKQQHOWHPE 498.7100360822737 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 28 37 1215 1215_CNP0432125 0.835689582352604
0.7290939117537516 InChI=1S/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33) 448.0;448.0;696.0;1158.0;796.0;1058.0;653.0;405.0;915.0;958.0;1058.0;1015.0;1101.0;1061.0;958.0;958.0 2 98.0345:[C]([C][N][C]=O)O[C];99.0372:[C]([C][N][C]=O)O[C];116.0699:[C]1[C]N([C][C]O1)[C]=O;170.0914:[C]([C][N])[N]C(N1[C][C]O[C][C]1)=O;183.1004:[C]([C])N([C][C])C(N1[C][C]O[C][C]1)=O;186.0867:[C]1[C]N([C][C]O1)C([N][C]C(=[N])[O])=O;200.1021:[C]1[C]N([C][C]O1)C([N][C]([C])C(=[N])[O])=O;243.1195:[C]1[C]N([C][C]O1)C([N][C]C(=N[C]C(=[N])[O])[O])=O;253.1045:[C]1[C]N([C][C]([C][O])N1C(N2[C][C]O[C][C]2)=O)[C]=O;381.1885:[C]1[C][C]([C][C][N]1)C([N][C][C](C(=N[C]C(=[N])[O])[O])[N]C(N2[C][C]O[C][C]2)=O)=O;382.1935:[C]1[C][C]([C][C][N]1)C([N][C][C](C(=N[C]C(=[N])[O])[O])[N]C(N2[C][C]O[C][C]2)=O)=O;421.2197:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)[C]=O)[O];422.22:[C]1[C][C]([C][C][N]1)C(N2[C][C]N([C]([C]2)C(=N[C]([C])C(=[N])[O])[O])C(N3[C][C]O[C][C]3)=O)=O;435.2344:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)C([C])=O)[O];449.2441:[C]1[C][C]([C][C][N]1)C(N2[C][C]N([C]([C]2)C(=N[C]([C][C][C])C(=[N])[O])[O])C(N3[C][C]O[C][C]3)=O)=O;463.294:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)C([C][C][C])=O)[O] 506.321668444 CNP0216551 C25H42N6O5 98.0345:[C4H6NO2-2H]+;99.0372:[C4H6NO2-H]+;116.0699:[C5H8NO2+H]+H+;170.0914:[C7H12N3O2]+;183.1004:[C9H15N2O2]+;186.0867:[C7H10N3O3+H]+H+;200.1021:[C8H12N3O3+H]+H+;243.1195:[C9H13N4O4+H]+H+;253.1045:[C11H16N3O4-H]+;381.1885:[C16H25N6O5]+;382.1935:[C16H25N6O5]+H+;421.2197:[C20H32N5O5-H]+;422.22:[C19H31N6O5-H]+;435.2344:[C21H33N5O5]+;449.2441:[C21H34N6O5-H]+;463.294:[C23H37N5O5]+ UHFFFAOYSA LCUVYIRGXGOXME 470.9952299398019 98.0345_229.3;99.0372_78.6;116.0699_65.5;170.0914_126.1;183.1004_88.4;186.0867_106.5;200.1021_163.8;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0216551 0.5687930093993305
0.685376579539692 InChI=1S/C29H46O7/c1-15(2)16(3)23-24(36-23)27(6,34)21-8-10-29(35)18-11-22(33)28(14-30)13-20(32)19(31)12-26(28,5)17(18)7-9-25(21,29)4/h11,15-17,19-21,23-24,30-32,34-35H,7-10,12-14H2,1-6H3 1392.0;1144.0;1044.0;1392.0;1244.0;896.0;1756.0;1156.0;896.0;1244.0;1144.0;1044.0;1144.0;1156.0;1044.0;1044.0;696.0;796.0;960.0;1144.0;1392.0;696.0;708.0;348.0;696.0;696.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C]O1)C([C])([C])[O];99.0372:[C]1([C]O1)C([C])([C])[O];110.0333:[C]=[C]C([C]([C])[C][O])=O;111.0407:[C]([C])C([C])([C]1[C]O1)[O];112.0491:[C]([C])[C]1[C]([C]([C])[O])O1;127.0365:[C]([C][C]([C][O])C([C])=O)[O];139.0726:[C]1([C][C]([C])[C]([C][C]1[O])[C])[O];140.0815:[C]([C])[C]([C])[C]1[C]([C]([C])[O])O1;141.0517:[C]1([C][C][C]([C][C]1[O])[C][O])[O];142.0598:[C]1([C][C][C]([C][C]1[O])[C][O])[O];155.0679:[C]1([C][C]([C])[C]([C][C]1[O])[C]=O)[O];156.0721:[C]1([C][C]([C])[C]([C][C]1[O])[C]=O)[O];170.0914:[C]1([C][C]([C])C([C][C]1[O])([C])[C]=O)[O];171.0624:[C]1([C][C]C([C][C]1[O])([C][O])[C]=O)[O];183.1004:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]2[C]O2)[O];186.0867:[C]1([C][C]([C])C([C][C]1[O])([C][O])[C]=O)[O];188.1044:[C]1([C][C]([C])C([C][C]1[O])([C][O])[C]=O)[O];200.1021:[C]1([C][C]([C])C([C][C]1[O])([C][O])C([C])=O)[O];227.2004:[C]([C])([C])[C]([C])[C]1[C](C([C])([C]([C])[C]([C])[C])[O])O1;253.1045:C1(=[C]C(C2([C][C]([C]([C]C2([C])[C]1)[O])[O])[C][O])=O)[C][O];421.2197:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C]([C]14)C([C])([C]5[C]O5)[O])[O];422.22:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O];435.2344:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C]5[C]O5)[O])[O];449.2441:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C]5[C]([C])O5)[O])[O];463.294:[C]1[C][C]2C(=[C]C(C([C][C][O])([C][O])[C]2[C])=O)C3([C][C][C](C13[C])C([C])([C]4[C]([C]([C])[C]([C])[C])O4)[O])[O] 506.3243538119999 CNP0227328 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H7O2-H]+;99.0372:[C5H7O2]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H14O2-2H]+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H12O3+H]+H+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H25O2+H]+H+;253.1045:[C13H17O5]+;421.2197:[C23H32O7]+H+;422.22:[C23H34O7]+;435.2344:[C24H35O7]+;449.2441:[C25H36O7]+H+;463.294:[C27H42O6]+H+ UHFFFAOYSA RUKMQRNMFNWKFK 442.75379957455954 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 26 37 1215 1215_CNP0227328 0.9594753987593702
0.6679901962626866 InChI=1S/C31H42N2O4/c1-21-24(10-11-29(34)32-20-23-8-7-17-33-16-6-3-9-26(23)33)30(35)36-28-19-27-22(18-25(21)28)12-15-31(37-27)13-4-2-5-14-31/h18-19,23,26H,2-17,20H2,1H3,(H,32,34) 1044.0;1056.0;753.0;796.0;1056.0;753.0;1156.0;1056.0;1156.0;1056.0;1056.0;1277.0;1013.0;1113.0;1320.0;1320.0;1013.0;1113.0;1156.0;1213.0;696.0;696.0 2 83.0105:[c]([C])[c]c(=O)o;98.0345:[c]([C])c([C])c(=O)o;99.0372:[c]([C])c([C])c(=O)o;110.0333:[C][C]c([c][C])c(=O)o;111.0407:[C][C]c([c][C])c(=O)o;112.0491:[C][C]c([c][C])c(=O)o;127.0365:[C]([C][c]c(=O)o)C(=[N])[O];139.0726:[C]([C]c([c][C])c=O)C(=[N])[O];140.0815:[C]([C]c([c][C])c=O)C(=[N])[O];141.0517:[C]([C][c]c(=O)o)C(=N[C])[O];142.0598:[C]([C][c]c(=O)o)C(=N[C])[O];155.0679:[C]([C]c([c][C])c(=O)o)C(=[N])[O];156.0721:[C]([C]c([c][C])c(=O)o)C(=[N])[O];170.0914:[C]([C]c([c][C])c(=O)o)C(=N[C])[O];259.1144:[C]([C]c1c([C])c2[c]c([C][C])[c][c]c2oc1=O)C(=[N])[O];381.1885:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C])[O])c(=O)oc4[c]c3O2;382.1935:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C])[O])c(=O)oc4[c]c3O2;421.2197:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]c3[c]c4[c]c5[C][C][C]Oc5[c]c4oc3=O)[O];422.22:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C][C][C][C])[O])c(=O)oc4[c]c3O2;435.2344:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]c3c([C])c4[c]c5[C][C][C]Oc5[c]c4oc3=O)[O];449.2441:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C]5[C][C][C][N][C]5)[O])c(=O)oc4[c]c3O2;463.294:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c([c][c][C][C]C(=N[C][C]4[C][C][C]N5[C][C][C][C][C]45)[O])c([c]c3O2)o 506.314457824 CNP0400140 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H5O2]+H+;99.0372:[C5H5O2+H]+H+;110.0333:[C6H7O2-H]+;111.0407:[C6H7O2]+;112.0491:[C6H7O2]+H+;127.0365:[C5H5NO3]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H8NO2+H]+H+;141.0517:[C6H7NO3]+;142.0598:[C6H7NO3]+H+;155.0679:[C7H8NO3]+H+;156.0721:[C7H8NO3+H]+H+;170.0914:[C8H10NO3+H]+H+;259.1144:[C15H14NO3+2H]+H+;381.1885:[C23H27NO4]+;382.1935:[C23H27NO4]+H+;421.2197:[C25H29N2O4]+;422.22:[C26H33NO4-H]+;435.2344:[C26H32N2O4-H]+;449.2441:[C27H34N2O4-H]+;463.294:[C29H39N2O3]+ UHFFFAOYSA YCIUCRDWESOBAM 431.5221825532664 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;259.1144_311.2;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0400140 0.5397618116256773
0.6556573198759176 InChI=1S/C29H46O7/c1-15(2)7-8-24-28(6,36-16(3)35-24)23-9-10-29(34)18-12-19(30)17-11-20(31)21(32)13-26(17,4)25(18)22(33)14-27(23,29)5/h12,15-17,20-25,31-34H,7-11,13-14H2,1-6H3 696.0;1392.0;708.0;348.0;896.0;348.0;796.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;960.0;1492.0;1392.0;1492.0;1392.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C])O[C][C]([C])O1;99.0372:[C]1([C])O[C][C]([C])O1;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1([C])O[C]([C])[C]([C])O1;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C])O[C]([C])C([C])([C][C])O1;141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;183.1004:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C]=[C])=O;200.1021:[C]1([C][C]([C]([C]C1([C])[C][C][O])[O])[O])[C]=O;227.2004:[C]([C][C]([C])[C])[C]1C([C])([C]([C])[C][C])O[C]([C])O1;253.1045:C1(=[C]C([C]C([C])([C][C]([C]([C])[O])[O])[C]1[C][O])=O)[C][O];421.2197:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]O5;422.22:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])[C]([C])O[C]([C])[O];435.2344:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]([C])O5;449.2441:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]([C])O[C]([C])O5;463.294:[C]([C][C]([C])[C])[C]1C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C]([C]C23[C])[O])=O)[O])O[C]([C])O1 506.324353812 CNP0325254 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H13O3]+H+;183.1004:[C10H13O3+H]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H25O2+H]+H+;253.1045:[C13H17O5]+;421.2197:[C23H32O7]+H+;422.22:[C23H34O7]+;435.2344:[C24H35O7]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA IWVNERQHWRVWRA 423.5551348849719 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;200.1021_163.8;227.2004_212.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0325254 0.923489046308496
0.615604925238834 InChI=1S/C29H46O7/c1-17(2)12-24(33)35-21-14-27(7)22(26(5,6)25(21)34-18(3)31)10-11-28-13-20(8-9-23(27)28)29(15-28,16-30)36-19(4)32/h17,20-23,25,30H,8-16H2,1-7H3 1144.0;1044.0;1044.0;1056.0;696.0;348.0;1044.0;360.0;1244.0;1144.0;1492.0;1256.0;1156.0;1256.0;1156.0;1256.0;1156.0;1044.0;1044.0;1044.0;696.0;796.0;696.0 2 83.0105:C([C])(=O)O[C][C];98.0345:C([C])(=O)O[C]([C])[C];99.0372:[C]([C])[C]C(=O)O[C];111.0407:[C]([C])[C]C(=O)O[C][C];112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:C([C])(=O)O[C]([C][C])[C][O];139.0726:C([C])(=O)O[C]([C][C])[C]([C])[C];140.0815:C([C])(=O)O[C]([C][C])[C]([C])[C];141.0517:C([C])(=O)O[C]([C][O])[C]([C])[C];142.0598:C([C])(=O)O[C]([C][O])[C]([C])[C];155.0679:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];156.0721:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];170.0914:C([C])(=O)OC1([C][C]([C])[C][C]1)[C][O];171.0624:[C]([C])[C]C(=O)O[C][C]OC([C])=O;183.1004:C([C])(=O)OC1([C][C]([C])[C][C]1[C])[C][O];186.0867:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;188.1044:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;200.1021:[C]([C])([C])[C]C(=O)O[C]([C])[C]OC([C])=O;421.2197:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C]([C]OC([C])=O)OC([C])=O)[C]13)[C]C2([C][O])OC([C])=O;422.22:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C]([C]OC([C])=O)OC([C])=O)[C]13)[C]C2([C][O])OC([C])=O;435.2344:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)O[C]=O)O[C]=O)[C]C2([C][O])OC([C])=O;449.2441:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)O[C]=O)OC([C])=O)[C]C2([C][O])OC([C])=O;463.294:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)OC([C][C]([C])[C])=O)[O])[C]C2([C][O])OC([C])=O 506.3243538119999 CNP0191061 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H7O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;155.0679:[C8H13O3-2H]+;156.0721:[C8H13O3-H]+;170.0914:[C9H13O3]+H+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H16O4]+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H34O7]+H+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA SIJNUPUDDZXUID 397.6812570242221 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0191061 0.6782477628649458
0.600099673503982 InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3 808.0;1044.0;1044.0;1144.0;796.0;696.0;1056.0;960.0;960.0;808.0;708.0;796.0;696.0;696.0;696.0;1392.0;1492.0;1392.0;1639.0;1604.0;1504.0;1244.0;1144.0;1244.0;1044.0;448.0 2 83.0105:[C]([C])=[C]C(=O)[O];98.0345:[C]([C])=[C]C(=O)O[C];99.0372:[C]([C])[C][C]O[C]=O;110.0333:[C]([C])=[C]C(=O)O[C][C];111.0407:C1(=[C])[C][C]O[C]([C]1)[O];112.0491:C1(=[C])[C][C]O[C]([C]1)[O];127.0365:[C](=[C]C(=O)[O])[C]([C])[C][O];139.0726:[C]([C])[C]1[C]C(=[C])[C][C]([O])O1;140.0815:[C]([C])[C]1[C]C(=[C])[C][C]([O])O1;141.0517:C([C])(=[C]C(=O)[O])[C]([C])[C][O];142.0598:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0679:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];156.0721:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];170.0914:C1(=[C])[C][C]([C])OC([C]1)([C]([C])[O])[O];183.1004:[C](=[C])C([C])(C1([C]C(=[C])[C][C]O1)[O])[O];186.0867:[C]([C]=[C][C][O])[C]OC([C])([C]([C])[O])[O];188.1044:[C]([C]=[C][C][O])[C]OC([C])([C]([C])[O])[O];200.1021:[C]([C]=[C][C][O])[C]([C])OC([C])([C]([C])[O])[O];227.2004:[C]([C])[C]([C][C]([C])[C]([C])[O])O[C][C]=C([C])[C][C];243.1195:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)[O])[O])[C]O[C][O];253.1045:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)[O])[O])[C]([C])O[C][O];421.2197:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C][C]([C][C]([C])[C]([C])[O])O[C]=O;422.22:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C][C]([C][C]([C])[C]([C])[O])O[C]=O;435.2344:[C]1[C]=[C]C([C])([C]([O])O[C][C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C]([C])[C]([C])[O])[C]1)[O])[O];449.2441:[C]([C]=[C][C]([C]([C])[C]=[C]C(=O)O[C][C][C]([C])[C]([C])[O])[O])[C]1[C]C(=[C])[C]C(C([C])([C]=[C])[O])([O])O1;463.294:[C]1[C]=[C]C([C])(C2([C]C(=[C])[C][C]([C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C][C])[C]1[C])[O])O2)[O])[O] 506.3243538119999 CNP0155287 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H5O2]+H+;99.0372:[C5H7O2]+;110.0333:[C6H7O2-H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;183.1004:[C10H14O3]+H+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H16O4]+;227.2004:[C14H24O2+2H]+H+;243.1195:[C12H16O5+2H]+H+;253.1045:[C13H18O5-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H37O7]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA LZLQZSMXUGFMJF 387.66485243161634 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;243.1195_474.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 26 37 1215 1215_CNP0155287 0.8373778996368194
0.5994674896127613 InChI=1S/C29H46O7/c1-17(2)14-24(33)36-26-25(35-21(6)32)19(4)23(11-10-18(3)12-13-30)29(9)16-22(34-20(5)31)15-28(7,8)27(26)29/h12,17,22,25-27,30H,10-11,13-16H2,1-9H3 1044.0;1244.0;1044.0;1060.0;696.0;348.0;796.0;360.0;1144.0;1044.0;1044.0;1420.0;1044.0;1044.0;1256.0;1156.0;1320.0;1044.0;696.0;796.0;1408.0;1592.0 2 83.0105:[C]([C])([C])O[C]=O;98.0345:[C]([C])[C]OC([C])=O;99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=[C])[C]OC([C])=O;111.0407:C([C])(=[C])[C]OC([C])=O;112.0491:C([C])(=[C])[C]OC([C])=O;127.0365:[C]([C])[C]([C][O])OC([C])=O;139.0726:[C]([C])[C]=C([C])[C]OC([C])=O;140.0815:[C]([C])[C]=C([C])[C]OC([C])=O;141.0517:[C]([C])([C])[C]C(=O)O[C][C][O];142.0598:[C]([C])([C])[C]C(=O)O[C][C][O];170.0914:[C]([C])([C])[C]C(=O)O[C][C]([C][C])[O];171.0624:[C]([C])[C]C(=O)O[C][C]OC([C])=O;186.0867:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;188.1044:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;200.1021:[C]([C])[C]C(=O)O[C][C]([C][C])OC([C])=O;227.2004:[C]([C])([C])[C]C(=O)O[C][C](C([C])([C])[C])[C]([C])[C];421.2197:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]C1([C])[C][C]([C])OC([C])=O)OC([C])=O)OC([C])=O;422.22:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]C1([C])[C][C]([C])OC([C])=O)OC([C])=O)OC([C])=O;435.2344:[C]([C][C]=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O)O[C]=O)OC([C])=O;449.2441:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O)O[C]=O)OC([C])=O;463.294:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])[O])OC([C][C]([C])[C])=O)OC([C])=O 506.3243538119999 CNP0257091 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H7O2-H]+;111.0407:[C6H7O2]+;112.0491:[C6H7O2]+H+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H14O4+H]+H+;227.2004:[C14H24O2+2H]+H+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H34O7]+H+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA BRYLLRKEZJINQY 387.25646114976695 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;170.0914_126.1;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0257091 0.9448605330756469
0.543616699052211 InChI=1S/C29H46O7/c1-18-14-24(31)11-8-12-25(32)22(5)20(3)17-28(34)36-26(16-21(4)23(6)30)19(2)10-9-13-29(7,35)27(33)15-18/h8-9,12-13,15,17,19,21-26,30-32,35H,10-11,14,16H2,1-7H3 808.0;1244.0;1144.0;696.0;1244.0;696.0;1044.0;448.0;1060.0;796.0;696.0;1056.0;696.0;696.0;808.0;708.0;796.0;696.0;696.0;696.0;1244.0;1639.0 2 83.0105:[C]([C])=[C]C(=O)[O];98.0345:[C](=[C])C([C])([C]=O)[O];99.0372:[C](=[C])C([C])([C]=O)[O];110.0333:[C](=[C])C([C])(C([C])=O)[O];111.0407:[C]([C])=[C]C([C]([C])[O])=O;112.0491:[C]([C])=[C]C([C]([C])[O])=O;127.0365:[C](=[C]C(=O)[O])[C]([C])[C][O];139.0726:[C](=[C])C([C])(C([C]=[C][C])=O)[O];140.0815:[C]([C]=[C]C([C])([C]=O)[O])[C][C];141.0517:C([C])(=[C]C(=O)[O])[C]([C])[C][O];142.0598:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0679:C([C])([C][C][O])=[C]C([C]([C])[O])=O;156.0721:C([C])([C][C][O])=[C]C([C]([C])[O])=O;170.0914:C([C])([C][C]([C])[O])=[C]C([C]([C])[O])=O;183.1004:[C](=[C])C([C])(C([C]=C([C])[C][C][O])=O)[O];200.1021:[C]([C]=[C]C([C])([C]=O)[O])[C]([C])[C]O[C]=O;227.2004:[C]([C])[C]([C][C]([C])[C]([C])[O])O[C][C]=C([C])[C][C];421.2197:[C]([C]=[C]C([C])(C([C]=[C][C][C]([C][C]=[C][C][O])[O])=O)[O])[C]([C])[C]([C][C]([C])[C]([C])[O])O[C]=O;422.22:[C]([C]=[C]C([C])(C([C]=[C][C][C]([C][C]=[C][C][O])[O])=O)[O])[C]([C])[C]([C][C]([C])[C]([C])[O])O[C]=O;435.2344:[C]([C]=[C]C([C])([C]=O)[O])[C][C]([C][C]([C])[C]([C])[O])OC([C]=C([C])[C]([C])[C]([C]=[C][C][C][O])[O])=O;449.2441:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C][C][C]([C])[C]([C])[O])[O])[C]([C][C]=[C]C(C([C])([C]=[C])[O])=O)[O];463.294:[C]1[C]=[C]C([C])(C([C]=C([C])[C][C]([C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C][C])[C]1[C])[O])[O])=O)[O] 506.324353812 CNP0165142 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H6O2]+H+;110.0333:[C6H7O2-H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H10O2]+H+;140.0815:[C8H12O2]+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;183.1004:[C10H14O3]+H+;200.1021:[C10H13O4+2H]+H+;227.2004:[C14H24O2+2H]+H+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H37O7]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA BJCWEMHNHLDTHU 351.1768073242243 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0165142 0.7943174129586481
0.4840727820890135 InChI=1S/C31H42N2O4/c1-29(2)20-26(33-28(35)18-22-8-6-5-7-9-22)31(17-16-30(3,36)19-25(29)31)15-14-27(34)32-21-23-10-12-24(37-4)13-11-23/h5-13,25-26,36H,14-21H2,1-4H3,(H,32,34)(H,33,35) 1492.0;1392.0;1044.0;796.0;696.0;1256.0;1572.0;1672.0;1256.0;1156.0;1256.0;1244.0;1044.0;1201.0;1492.0;1144.0 2 127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c][c][C]N=[C][O])[c]O[C];140.0815:[c]([c][c][C]N=[C][O])[c]O[C];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C]([C])[C];186.0867:[c]1[c][c][c]c([c]1)[C]C(=N[C][C][C][C])[O];188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C][C][C][C])[O];227.2004:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1[C]([C])[C])[O];230.1124:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C][C]([C])[C])[O];287.1459:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C][C]2[C][C][C]([C][C]2)[O])[O];421.2197:[c]1[c][c][c]c([c]1)[C]C(=N[C][C]([C][C]C(=N[C]c2[c][c]c([c][c]2)O[C])[O])[C][C][C]([C])[O])[O];422.22:[c]1[c][c][c]c([c]1)[C]C(=N[C][C]([C][C]C(=N[C]c2[c][c]c([c][c]2)O[C])[O])[C][C][C]([C])[O])[O];435.2344:[c]1[c][c][c]c([c]1)[C]C(=N[C]C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C][C]([C][C]2)[O])[O];449.2441:[c]1[c][c][c]c([c]1)[C]C(=N[C]C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C]C([C])([C][C]2)[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C]C([C])([C])[C]([C])C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C])[O] 506.314457824 CNP0039312 C31H42N2O4 127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H8NO2+H]+H+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H17NO2-H]+;287.1459:[C17H22NO3-H]+;421.2197:[C25H30N2O4-H]+;422.22:[C25H30N2O4]+;435.2344:[C26H31N2O4]+;449.2441:[C27H34N2O4-H]+;463.294:[C29H38N2O3]+H+ UHFFFAOYSA UQYCHLXALNKATO 312.7113909910404 127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;183.1004_88.4;186.0867_106.5;188.1044_72.1;227.2004_212.9;230.1124_103.2;287.1459_245.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0039312 0.46671460525978764
0.4530442321983094 InChI=1S/C30H42N4O3/c1-28(2)18-25(33-27(36)22-8-10-23(11-9-22)34(4)5)30(15-14-29(3,37)17-24(28)30)13-12-26(35)32-20-21-7-6-16-31-19-21/h6-11,16,19,24-25,37H,12-15,17-18,20H2,1-5H3,(H,32,35)(H,33,36) 1001.0;1392.0;1001.0;796.0;1201.0;305.0;1001.0;1592.0;1201.0 2 186.0867:[c]1[c]c([c][c][c]1)C([N][C][C][C]([C])[C])=O;188.1044:[c]1[c]c([c][c][c]1)C([N][C][C][C]([C])[C])=O;200.1021:[c]1[c][c]n[c]c1[C]N=C([C][C][C]([C])[C])[O];227.2004:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1[C]([C])[C])[O];421.2197:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C]([C])[N]C(c3[c][c][c][c][c]3)=O)[O];422.22:[c]1[c][c]n[c]c1[C]N=C([C][C][C]([C][C][C]([C])[O])[C][N]C(c2[c][c]c([c][c]2)N([C])[C])=O)[O];435.2344:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C][N]C(c3[c][c]c([c][c]3)[N][C])=O)[O];449.2441:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C][N]C(c3[c][c]c([c][c]3)N([C])[C])=O)[O];463.294:[c]1[c][c]n[c]c1[C]N=C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N]C(c4[c][c][c][c][c]4)=O)[O])[O] 506.32569120400007 CNP0289419 C30H42N4O3 186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;200.1021:[C12H14N2O-2H]+;227.2004:[C13H22NO2+2H]+H+;421.2197:[C25H30N3O3]+H+;422.22:[C24H30N4O3]+;435.2344:[C25H31N4O3]+;449.2441:[C26H34N4O3-H]+;463.294:[C28H36N3O3]+H+ UHFFFAOYSA HRTICIYTECFGFJ 292.666923803929 186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 9 37 1215 1215_CNP0289419 0.45415581163641905
0.3902690296888492 InChI=1S/C31H42N2O4/c1-20(30(36)32-19-23-12-8-9-13-26(23)37-4)24-14-16-31(3)17-15-25(21(2)28(31)29(24)35)33-27(34)18-22-10-6-5-7-11-22/h5-13,20-21,24-25,28-29,35H,14-19H2,1-4H3,(H,32,36)(H,33,34) 1509.0;1409.0;1772.0;1672.0;1201.0;1101.0;1256.0;1572.0;1201.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;1256.0;1156.0;796.0;1156.0;1156.0;1201.0;1056.0;1156.0;1144.0;1756.0;1144.0 2 98.0345:[C]([C])([C][C][O])[C][O];99.0372:[C]([C])([C][C][O])[C][O];110.0333:[c]([C]N=[C][O])[c]O[C];111.0407:[c]([C]N=[C][O])[c]O[C];112.0491:[C]([C])([C][C][O])C(=[N])[O];116.0699:[C]([C])([C][C][O])C(=[N])[O];127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c])c([c][C]N=[C][O])O[C];140.0815:[C][C][C]([C]([C])C(=[N])[O])[C][O];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];155.0679:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];156.0721:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];170.0914:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C])[C][C];171.0624:[c]1[c][c]c([C]N=C([C]([C])[C])[O])[c][c]1;183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C][C])[C][C];186.0867:[c]1[c][c]c([C]N=C([C]([C])[C][C])[O])[c][c]1;188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])[C][C])[O];200.1021:[c]1[c][c]c([C]N=[C][C]([C])[C][C])c([c]1)O[C];215.0865:[c]1[c][c]c([C]N=C([C]([C])[C]([C])[C][O])[O])[c][c]1;227.2004:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];230.1124:[c]1[c][c]c([C]N=C([C]([C])[C]([C])[C])[O])c([c]1)O[C];243.1195:[c]1[c][c]c([C]N=C([C]([C])[C]([C][C])[C])[O])c([c]1)O[C];287.1459:[c]1[c][c]c([C]N=C([C][C]2[C][C][C]([C])[C][C]2[O])[O])c([c]1)O[C];422.22:[c]([c])[c]c([c][c])[C]C(=N[C][C]([C])[C][C]([C][C]([C])C(=N[C]c1[c][c][c][c]c1O[C])[O])[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C][C]C([C])([C][C][C][C]C(=N[C]c3[c][c][c][c]c3O[C])[O])[C][C]2[C])[O] 506.314457824 CNP0004446 C31H42N2O4 98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C5H6NO2-2H]+;111.0407:[C5H6NO2-H]+;112.0491:[C5H8NO2-2H]+;116.0699:[C5H8NO2+H]+H+;127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H12NO2-2H]+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;155.0679:[C11H11N-2H]+;156.0721:[C11H11N-H]+;170.0914:[C12H13N-H]+;171.0624:[C11H11NO-2H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H13NO-H]+;188.1044:[C12H15NO-H]+;200.1021:[C13H15NO-H]+;215.0865:[C13H14NO2-H]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H16NO2]+;243.1195:[C15H18NO2-H]+;287.1459:[C17H22NO3-H]+;422.22:[C25H31N2O4-H]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA JBYQJSGGGIPCKF 252.11409451292417 98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;116.0699_65.5;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.2004_212.9;230.1124_103.2;243.1195_474.9;287.1459_245.7;422.22_212.9;463.294_78.6 26 37 1215 1215_CNP0004446 0.43004169384762464
0.3817323341812722 InChI=1S/C31H42N2O4/c1-20(30(36)32-19-23-10-12-24(37-4)13-11-23)25-14-16-31(3)17-15-26(21(2)28(31)29(25)35)33-27(34)18-22-8-6-5-7-9-22/h5-13,20-21,25-26,28-29,35H,14-19H2,1-4H3,(H,32,36)(H,33,34) 1756.0;1509.0;1409.0;1144.0;1201.0;1101.0;1256.0;1572.0;1201.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;1256.0;1156.0;796.0;1156.0;1156.0;1201.0;1056.0;1156.0;1144.0 2 98.0345:[C]([C])([C][C][O])[C][O];99.0372:[C]([C])([C][C][O])[C][O];112.0491:[C]([C])([C][C][O])C(=[N])[O];116.0699:[C]([C])([C][C][O])C(=[N])[O];127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c][c][C]N=[C][O])[c]O[C];140.0815:[C][C][C]([C]([C])C(=[N])[O])[C][O];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];155.0679:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];156.0721:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];170.0914:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C])[C][C];171.0624:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C])[O];183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C][C])[C][C];186.0867:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C][C])[O];188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])[C][C])[O];200.1021:[c]1[c]c([c][c]c1O[C])[C]N=[C][C]([C])[C][C];215.0865:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C]([C])[C][O])[O];227.2004:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];230.1124:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C])[C]([C])[C])[O];243.1195:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C])[C]([C][C])[C])[O];287.1459:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C]2[C][C][C]([C])[C][C]2[O])[O];422.22:[c]([c])[c]c([c][c])[C]C(=N[C][C]([C])[C][C]([C][C]([C])C(=N[C]c1[c][c]c([c][c]1)O[C])[O])[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C][C]C([C])([C][C][C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C]2[C])[O] 506.314457824 CNP0283892 C31H42N2O4 98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;112.0491:[C5H8NO2-2H]+;116.0699:[C5H8NO2+H]+H+;127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H12NO2-2H]+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;155.0679:[C11H11N-2H]+;156.0721:[C11H11N-H]+;170.0914:[C12H13N-H]+;171.0624:[C11H11NO-2H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H13NO-H]+;188.1044:[C12H15NO-H]+;200.1021:[C13H15NO-H]+;215.0865:[C13H14NO2-H]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H16NO2]+;243.1195:[C15H18NO2-H]+;287.1459:[C17H22NO3-H]+;422.22:[C25H31N2O4-H]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA RZFXLTWHAWFPGY 246.5993826236891 98.0345_229.3;99.0372_78.6;112.0491_524.1;116.0699_65.5;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.2004_212.9;230.1124_103.2;243.1195_474.9;287.1459_245.7;422.22_212.9;463.294_78.6 24 37 1215 1215_CNP0283892 0.42746412344439144
0.359261222648302 InChI=1S/C29H46O7/c1-18(16-24(32)35-7)8-9-21-28(5)13-10-19-26(2,3)22(36-25(33)17-23(30)31)12-14-27(19,4)20(28)11-15-29(21,6)34/h16,19-22,34H,8-15,17H2,1-7H3,(H,30,31) 796.0;1492.0;448.0;348.0;1044.0;696.0;896.0;796.0;448.0;1056.0;796.0;696.0;1056.0;1156.0;1056.0;1156.0;1044.0;796.0;796.0;696.0;796.0;1044.0 2 83.0105:[C]=[C]C(=O)O[C];98.0345:[C]([C])=[C]C(=O)O[C];99.0372:[C]([C])=[C]C(=O)O[C];110.0333:[C][C][C]=[C]C(=O)O[C];111.0407:[C][C][C]=[C]C(=O)O[C];112.0491:C([C])([C])=[C]C(=O)O[C];127.0365:[C][C][C]OC([C][C]=O)=O;139.0726:[C]([C]C([C])=[C]C(=O)O[C])[C];140.0815:[C]([C]C([C])=[C]C(=O)O[C])[C];141.0517:[C]([C]C(=O)O[C][C]([C])[C])=O;142.0598:[C]([C]C(=O)O[C][C]([C])[C])=O;155.0679:[C]([C])([C]([C])[C])OC([C][C]=O)=O;156.0721:[C]([C])([C]([C])[C])OC([C][C]=O)=O;170.0914:[C]([C][C]=[C]C(=O)O[C])[C][C]([C])[O];171.0624:[C]([C])([C]([C])[C])OC([C]C(=O)[O])=O;183.1004:[C]([C]C([C])=[C]C(=O)O[C])[C][C]([C])[O];186.0867:[C][C][C]([C]([C])[C])OC([C]C(=O)[O])=O;188.1044:[C][C][C]([C]([C])[C])OC([C]C(=O)[O])=O;200.1021:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;422.22:[C]([C]C([C])=[C]C(=O)O[C])[C]([C]([C])[C]([C])[C]([C])[C][C][C]OC([C]C(=O)[O])=O)C([C])([C])[O];449.2441:[C]([C][C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C]C([C])([C][C][C]OC([C]C(=O)[O])=O)[C]2[C][C]C1([C])[O];463.294:[C]([C]C([C])=[C]C(=O)O[C])[C]C1([C])[C][C][C]2C([C])([C])[C]([C][C]C2([C])[C]1[C][C])OC([C]C(=O)[O])=O 506.3243538119999 CNP0121702 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H7O2]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H6O3]+H+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H12O4-H]+;183.1004:[C10H16O3-H]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H15O4]+H+;422.22:[C23H35O7-H]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA WZPRGXSKTPRFRQ 232.08302722303 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;422.22_212.9;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0121702 0.7523137520999839
0.3409652539213124 InChI=1S/C29H46O7/c1-16(7-10-24(32)34-6)20-8-9-21-25-22(12-14-28(20,21)4)29(5)13-11-19(35-17(2)30)15-23(29)27(26(25)33)36-18(3)31/h16,19-23,25-27,33H,7-15H2,1-6H3 1156.0;896.0;796.0;1492.0;360.0;1244.0;1144.0;1492.0;1044.0;1044.0;1492.0;1392.0;1492.0;1392.0;1392.0;1392.0;1056.0;1392.0;1392.0;1392.0;1492.0;1392.0;1144.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];127.0365:C([C])(=O)O[C][C]([C][C])[O];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C][C]([C][C][C])[O];142.0598:C([C])(=O)O[C][C]([C][C][C])[O];155.0679:C([C])(=O)O[C]([C][C]([C])[C])[C][O];156.0721:C([C])(=O)O[C]([C][C]([C])[C])[C][O];170.0914:C([C])(=O)O[C]([C]([C])[C]([C])[C])[C][O];171.0624:C([C])(=O)O[C][C][C][C]OC([C])=O;183.1004:[C]1[C][C]([C][C]([C]OC([C])=O)[C]1[C])[O];186.0867:C([C])(=O)O[C]([C])[C][C][C]OC([C])=O;200.1021:[C][C][C]([C][C][C]OC([C])=O)OC([C])=O;215.0865:C([C])(=O)O[C]([C])[C][C][C]([C][O])OC([C])=O;227.0898:C([C])(=O)O[C]([C])[C][C][C]([C]([C])[O])OC([C])=O;230.1124:[C][C][C]([C][C][C]([C][O])OC([C])=O)OC([C])=O;243.1195:[C]1[C][C]([C][C]([C]([C][O])OC([C])=O)[C]1[C])O[C]=O;449.2441:[C]([C][C]([C])[C][C]([C])[C][C]1[C]C2([C])[C][C][C]([C][C]2[C]([C]1[O])OC([C])=O)OC([C])=O)C(=O)O[C];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]4[C][C]([C][C]C34[C])[O])OC([C])=O)[O] 506.3243538119999 CNP0264155 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H15O5]+;227.0898:[C11H16O5-H]+;230.1124:[C11H17O5]+H+;243.1195:[C12H17O5+H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA JZDQBLXGMKYPDO 220.2638172987393 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0264155 0.6013711116245718
0.3138026710882531 InChI=1S/C29H46O7/c1-15-16(2)24(36-22(15)14-30)25(33)28(5,34)23-8-11-29(35)19-13-21(32)20-12-17(31)6-9-26(20,3)18(19)7-10-27(23,29)4/h13,15-18,20,22-25,30-31,33-35H,6-12,14H2,1-5H3 1392.0;1492.0;1044.0;796.0;1244.0;696.0;1392.0;1392.0;896.0;796.0;696.0;896.0;896.0;908.0;896.0;696.0;1144.0;1492.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C])([C][C][C]=O)[O];99.0372:[C]([C])C([C])([C][O])[O];110.0333:[C]([C][C]C([C]=[C])=O)[O];111.0407:[C]([C][C]C([C]=[C])=O)[O];112.0491:[C]1([C])[C][C]([C][O])O[C]1;139.0726:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0815:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0598:[C]1([C])[C][C]([C][O])O[C]1[C][O];170.0914:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1;183.1004:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C];186.0867:[C]1([C])[C][C]([C][O])O[C]1[C]([C]([C])[O])[O];188.1044:[C]1([C])[C][C]([C][O])O[C]1[C]([C]([C])[O])[O];200.1021:[C]1([C])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];243.1195:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]O[C][C][O])[O])[O];435.2344:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])[C]12)=O)[O];449.2441:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])C12[C])=O)[O];463.294:[C]1[C][C]2C(=[C]C([C]([C])C2([C])[C])=O)C3([C][C][C](C13[C])C([C])([C]([C]4[C]([C])[C]([C])[C]([C][O])O4)[O])[O])[O] 506.3243538119999 CNP0091408 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H7O2-H]+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H10O2-2H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;142.0598:[C7H12O3-2H]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;186.0867:[C9H16O4-2H]+;188.1044:[C9H16O4]+;200.1021:[C10H17O4-H]+;243.1195:[C12H20O5-H]+;435.2344:[C24H35O7]+;449.2441:[C25H38O7-H]+;463.294:[C27H42O6]+H+ UHFFFAOYSA ANOAFESWXJBXPF 202.71676781585091 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;142.0598_999.0;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;243.1195_474.9;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0091408 0.7942273134838325
0.3130927498178789 InChI=1S/C31H42N2O4/c1-20(34)26-10-11-27-25-9-6-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)33-37-19-29(36)32-17-14-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-28,35H,6,9-17,19H2,1-3H3,(H,32,36) 1509.0;1409.0;770.0;1492.0;348.0;1773.0;1509.0;1409.0;1509.0;1446.0;1446.0;1546.0;1546.0;1244.0;1156.0;1520.0;1056.0;1320.0;1656.0;1144.0 2 83.0105:[C]([C]ON=[C])[O];98.0345:[C]([C])=NO[C][C][O];99.0372:[C]([C])N=C([C][O])[O];110.0333:C([C])([C])=NO[C][C][O];111.0407:[C][C][C]=NO[C][C][O];112.0491:[C][C][C]=NO[C][C][O];116.0699:[C][C][C]=NO[C][C][O];139.0726:[C]([C]c([c])[c])N=C([C][O])[O];140.0815:[C]([C]c([c])[c])N=C([C][O])[O];170.0914:[c]([c][c][C][C]N=C([C][O])[O])[c][O];183.1004:[c]([c][c][C][C]N=C([C][O])[O])c([c])[O];188.1044:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C];215.0865:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=[C][C])[O];227.0898:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=C([C])[C])[O];230.1124:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=[C][C][C])[O];243.1195:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=C([C][C])[C])[O];259.1144:[c]([c]c([c])[C][C]N=C([C]ON=[C][C]=[C][C])[O])c([c])[O];287.1459:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C][C][C]=[C]2)[O];449.2441:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C]C([C])([C]=[C]2)[C]3[C][C]C([C])([C]C([C])=O)[C][C]3)[O];463.294:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C]C3([C])C([C][C][C]4[C]5[C][C][C]C5([C])[C][C][C]43)=[C]2)[O] 506.314457824 CNP0386036 C31H42N2O4 83.0105:[C3H3NO2-2H]+;98.0345:[C4H5NO2-H]+;99.0372:[C4H7NO2-2H]+;110.0333:[C5H6NO2-2H]+;111.0407:[C5H7NO2-2H]+;112.0491:[C5H7NO2-H]+;116.0699:[C5H7NO2+2H]+H+;139.0726:[C7H9NO2]+;140.0815:[C7H9NO2]+H+;170.0914:[C8H10NO3+H]+H+;183.1004:[C9H11NO3+H]+H+;188.1044:[C12H16NO-2H]+;215.0865:[C12H12N2O2-H]+;227.0898:[C13H13N2O2-2H]+;230.1124:[C13H14N2O2]+;243.1195:[C14H15N2O2]+;259.1144:[C14H15N2O3]+;287.1459:[C16H17N2O3+H]+H+;449.2441:[C27H34N2O4-H]+;463.294:[C29H39N2O3]+ UHFFFAOYSA KGBLDQMBZWQJJO 202.25815812704596 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;116.0699_65.5;139.0726_127.7;140.0815_65.5;170.0914_126.1;183.1004_88.4;188.1044_72.1;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;449.2441_73.7;463.294_78.6 20 37 1215 1215_CNP0386036 0.3948766458432084
0.3130517555257808 InChI=1S/C29H46O7/c1-16(22(31)9-10-26(3,4)34)18-8-12-29(35)20-13-23(32)21-14-25(36-17(2)30)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-35H,7-12,14-15H2,1-6H3 1156.0;1056.0;1592.0;1056.0;360.0;1256.0;1156.0;1056.0;1392.0;1056.0;1056.0;1656.0;1492.0;1044.0;1044.0;696.0;1392.0;1256.0;1244.0;796.0;1044.0;1392.0 2 83.0105:C([C])(=O)O[C][C];98.0345:C([C])(=O)O[C]([C])[C];99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=O)O[C]([C])[C][C];111.0407:C([C])(=O)O[C]([C])[C][C];112.0491:C([C])(=O)O[C]([C])[C][C];127.0365:C([C])(=O)O[C][C][C][C]=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;141.0517:C([C])(=O)O[C][C][C]C([C])=O;142.0598:C([C])(=O)O[C]([C][C])[C]([C])[O];155.0679:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;156.0721:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;170.0914:C([C])(=O)O[C]1[C][C][C]([C])[C][C]1[O];171.0624:C([C])(=O)O[C]([C][C][C]=O)[C]([C])[O];183.1004:C([C])(=O)O[C]1[C][C]([C]=O)[C]([C])[C][C]1;186.0867:[C]1([C][C]([C]([C][C]1[C])[O])O[C]=O)[C]=O;200.1021:C([C])(=O)O[C]1[C][C]([C]=O)[C]([C])[C][C]1[O];227.2004:[C]([C][C]([C]([C])[C]([C])[C]([C])[C][C])[O])C([C])([C])[O];253.1045:C([C])(=O)O[C]1[C][C](C([C]=[C][C][O])=O)[C]([C])[C][C]1[O];449.2441:[C]([C][C]([C]([C])[C][C][C][C](C1=[C]C([C]2[C][C]([C]([C]C2([C])[C]1)[O])OC([C])=O)=O)[O])[O])C([C])([C])[O];463.294:[C]([C][C]([C]([C])[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C12[C])[O])[O])=O)[O])[O])C([C])([C])[O] 506.3243538119999 CNP0228464 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H6O2]+H+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H8O3]+H+;142.0598:[C7H11O3-H]+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;183.1004:[C10H12O3+2H]+H+;186.0867:[C9H11O4+2H]+H+;200.1021:[C10H14O4+H]+H+;227.2004:[C14H27O2]+;253.1045:[C13H16O5]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA HSADMKYEQWKERB 202.2316757826981 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;227.2004_212.9;253.1045_73.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0228464 0.8135442774611182
0.2997435978366644 InChI=1S/C29H46O7/c1-16(7-10-24(32)34-6)20-8-9-21-25-22(12-14-28(20,21)4)29(5)13-11-19(35-17(2)30)15-23(29)26(33)27(25)36-18(3)31/h16,19-23,25-27,33H,7-15H2,1-6H3 1156.0;896.0;796.0;1492.0;360.0;1592.0;1244.0;1144.0;1492.0;1044.0;1044.0;1492.0;1392.0;1492.0;1392.0;1044.0;796.0;1392.0;1492.0;1392.0;1144.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=O)O[C][C][C][C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];127.0365:C([C])(=O)O[C]([C][C])[C][O];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C]([C][C][C])[C][O];142.0598:C([C])(=O)O[C]([C][C][C])[C][O];155.0679:C([C])(=O)O[C][C]([C][C]([C])[C])[O];156.0721:C([C])(=O)O[C][C]([C][C]([C])[C])[O];170.0914:[C]1[C][C]([C][C]([C][O])[C]1[C])O[C]=O;183.1004:[C]1[C][C]([C][C]([C][O])[C]1[C])OC([C])=O;215.0865:C([C])(=O)O[C]([C])[C][C][C]([C]OC([C])=O)[O];227.0898:C([C])(=O)O[C]([C])[C][C][C]([C]([C])OC([C])=O)[O];230.1124:[C][C][C]([C][C][C]([C]OC([C])=O)[O])OC([C])=O;243.1195:[C]1[C][C]([C][C]([C]([C]OC([C])=O)[O])[C]1[C])O[C]=O;449.2441:[C]([C][C]([C])[C][C]([C])[C][C]1[C]C2([C])[C][C][C]([C][C]2[C]([C]1OC([C])=O)[O])OC([C])=O)C(=O)O[C];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]4[C][C]([C][C]C34[C])[O])[O])OC([C])=O 506.3243538119999 CNP0184201 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H13O3]+H+;183.1004:[C10H16O3-H]+;215.0865:[C10H15O5]+;227.0898:[C11H16O5-H]+;230.1124:[C11H17O5]+H+;243.1195:[C12H17O5+H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA QJWBSGXUIPTEID 193.6345956400545 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;449.2441_73.7;463.294_78.6 21 37 1215 1215_CNP0184201 0.5878158811931005
0.2902211797385005 InChI=1S/C29H46O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h8,13,16,18,20,22-25,30,32-36H,6-7,9-12,14-15H2,1-5H3 1392.0;896.0;1044.0;796.0;696.0;612.0;1392.0;1244.0;1144.0;1756.0;1056.0;1144.0;1044.0;896.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C]=[C][C][C][O])[O];99.0372:[C]([C]=[C][C][C][O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1[C][C]([C]([C][C]1)[O])[O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]([C]=[C][C][C]([C]([C])[O])[O])[O];155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C]=C([C][C]([C]([C])[O])[O])[C][C])[O];183.1004:[C]([C]=C([C][C](C([C])([C])[O])[O])[C][C])[O];435.2344:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C]=[C][C][O])[O])[O];449.2441:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C]=[C][C][O])[O])[O])[O];463.294:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C][C]([C])[C])[O])[O])[O] 506.3243538119999 CNP0422774 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H12O3-2H]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;435.2344:[C24H35O7]+;449.2441:[C25H36O7]+H+;463.294:[C27H42O6]+H+ UHFFFAOYSA JHBBUAIBYMEEGM 187.48310619620568 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0422774 0.6665529376521454
0.2891287599001824 InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3 1392.0;1244.0;1492.0;796.0;1244.0;448.0;1392.0;1244.0;1144.0;1756.0;1056.0;896.0;1044.0;1044.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C](=[C][C]=O)[C]([C])[O];99.0372:[C]([C])(C([C])([C])[O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1[C][C]([C]([C][C]1)[O])[O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:C(=[C])([C])[C][C][C]([C]([C])[O])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C](=[C])[C]([C][C]([C]([C])[O])[O])[C]([C])[O];183.1004:[C](=[C])[C]([C][C](C([C])([C])[O])[O])[C]([C])[O];435.2344:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C][C]([C])[O])[O])[O];449.2441:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C][C][O])[O])[O])[O];463.294:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C]C(=[C])[C])[O])[O])[O] 506.3243538119999 CNP0228099 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H4O2+H]+H+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H14O2-2H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H38O7-H]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA VEIMPAGTQSNXNE 186.77740213717465 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0228099 0.6747856217452509
0.2588776024459258 InChI=1S/C29H46O7/c1-16(25(36-17(2)30)9-10-26(3,4)34)18-8-12-29(35)20-13-22(31)21-14-23(32)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21,23-25,32-35H,7-12,14-15H2,1-6H3 1392.0;896.0;796.0;1592.0;360.0;1392.0;1244.0;896.0;1756.0;908.0;808.0;1044.0;896.0;796.0;696.0;896.0;1244.0;1156.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C])[C]OC([C])=O;99.0372:[C]([C])[C]OC([C])=O;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]([C])([C])[C]OC([C])=O;112.0491:[C]([C])[C]([C])OC([C])=O;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]([C][C]OC([C])=O)[C]([C])[C];140.0815:[C]([C][C]OC([C])=O)[C]([C])[C];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]([C][C]O[C]=O)C([C])([C])[O];155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C][C]([C])OC([C])=O)C([C])([C])[O];183.1004:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];227.2004:[C]([C][C][C]([C])[C]1[C][C][C]([C]1[C])[O])C([C])([C])[O];449.2441:[C]([C][C]([C]([C])[C][C][C][C](C1=[C]C([C]2[C][C]([C]([C]C2([C])[C]1)[O])[O])=O)[O])OC([C])=O)C([C])([C])[O];463.294:[C]([C][C]([C]([C])[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C12[C])[O])[O])=O)[O])[O])C([C])([C])[O] 506.3243538119999 CNP0252382 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H12O3-2H]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;227.2004:[C14H25O2+H]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA KRSQECBETIPYJB 167.23513106424733 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;227.2004_212.9;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0252382 0.813868591451864
0.2336091977572264 InChI=1S/C29H46O7/c1-16-35-24(9-10-25(2,3)33)28(6,36-16)23-8-12-29(34)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)7-11-27(23,29)5/h13,16-17,19,21-24,31-34H,7-12,14-15H2,1-6H3 1392.0;896.0;796.0;1516.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;896.0;1244.0;1616.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C])O[C][C]([C])O1;99.0372:[C]1([C])O[C][C]([C])O1;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1([C])O[C]([C])[C]([C])O1;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C])O[C]([C])C([C])([C][C])O1;141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C][C]1[C]([C])O[C]O1)C([C])([C])[O];183.1004:[C]([C][C]1C([C])([C])O[C]O1)C([C])([C])[O];227.2004:[C]([C][C][C]([C])[C]1[C][C][C]([C]1[C])[O])C([C])([C])[O];449.2441:[C]([C][C](C([C])([C]1[C][C]C(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)([C]1[C])[O])[O])[O])C([C])([C])[O];463.294:[C]([C][C]1C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C][C]C23[C])=O)[O])O[C]([C])O1)C([C])([C])[O] 506.3243538119999 CNP0203324 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;227.2004:[C14H24O2+2H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H42O6]+H+ UHFFFAOYSA NCPGKYAKIIXLRA 150.9117221251455 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;227.2004_212.9;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0203324 0.7501154483116275
0.2320707618787066 InChI=1S/C29H46O7/c1-17(30)36-25(2,3)11-10-24(33)28(6,34)23-9-14-29(35)20-16-22(32)21-15-18(31)7-12-26(21,4)19(20)8-13-27(23,29)5/h16,18-19,21,23-24,31,33-35H,7-15H2,1-6H3 1392.0;896.0;796.0;1592.0;360.0;1392.0;1392.0;896.0;796.0;696.0;896.0;1144.0;908.0;896.0;696.0;1144.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:C([C])([C])([C])O[C]=O;99.0372:C([C])([C])([C])O[C]=O;110.0333:[C]([C][C]C([C]=[C])=O)[O];111.0407:[C]([C][C]C([C]=[C])=O)[O];112.0491:[C]([C])C([C])([C])O[C]=O;139.0726:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0815:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0598:[C]([C][C][O])C([C])([C])O[C]=O;170.0914:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];183.1004:[C]([C][C][C]([C])[O])C([C])([C])OC([C])=O;186.0867:[C]([C][C]([C]([C])[O])[O])C([C])([C])O[C]=O;188.1044:[C]([C][C]([C]([C])[O])[O])C([C])([C])O[C]=O;200.1021:[C]([C][C](C([C])([C])[O])[O])C([C])([C])O[C]=O;449.2441:[C]([C][C](C([C])([C]1[C][C]C2(C(=[C]C([C][C][C][O])=O)[C][C][C]C12[C])[O])[O])[O])C([C])([C])OC([C])=O;463.294:[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[O])[O])[O])C([C])([C])[O] 506.324353812 CNP0290279 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H10O2-2H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;142.0598:[C7H12O3-2H]+;170.0914:[C9H15O3-H]+;183.1004:[C10H17O3-2H]+;186.0867:[C9H16O4-2H]+;188.1044:[C9H16O4]+;200.1021:[C10H17O4-H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA MLCUQSJBDUTEKH 149.91789135976694 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;142.0598_999.0;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0290279 0.7991336360038201
0.2226038566452831 InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3 1244.0;1144.0;796.0;1592.0;360.0;1392.0;1392.0;1492.0;1392.0;1044.0;1044.0;1392.0;1392.0;1392.0;1392.0;1144.0;696.0 2 83.0105:[C][C][C]O[C]=O;98.0345:[C][C][C]([C])O[C]=O;99.0372:C([C])(=O)O[C]([C])[C];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]([C])[C]([C]=[C][C]=O)[O];112.0491:C([C])(=O)O[C]([C])[C][C];127.0365:C([C])(=O)O[C][C][C][C]=O;139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C]([C])[C][C][C]=O;142.0598:C([C])(=O)O[C]([C])[C][C][C]=O;155.0679:[C][C][C]([C][C][C]=O)OC([C])=O;156.0721:[C][C][C]([C][C][C]=O)OC([C])=O;170.0914:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];183.1004:[C]1[C][C]([C][C]([C]=O)[C]1[C])OC([C])=O;449.2441:[C]([C][C](C([C])([C]1[C][C]C2(C(=[C]C([C][C][C]OC([C])=O)=O)[C][C][C]C12[C])[O])[O])[O])C([C])([C])[O];463.294:[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[O])[O])[O])C([C])([C])[O] 506.3243538119999 CNP0320813 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H9O2-H]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H15O3-H]+;183.1004:[C10H14O3]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA JYZWBQULDMOHQE 143.80226326940297 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;449.2441_73.7;463.294_78.6 17 37 1215 1215_CNP0320813 0.7686404088658552
0.2205798714292306 InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3 1392.0;1492.0;1044.0;1244.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C](=[C][C]=O)[C]([C])[O];99.0372:[C]([C])(C([C])([C])[O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:C(=[C])([C][O])[C][C][C][O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:C(=[C])([C][O])[C]([C])[C][C]([C]([C])[O])[O];183.1004:C(=[C])([C][O])[C]([C])[C][C](C([C])([C])[O])[O];449.2441:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C]C(=[C])[C][O])[O])[O];463.294:[C]([C])[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]C([C])([C][C][O])[C]3[C][C]C12[C])=O)[O])[O])[O])C(=[C])[C][O] 506.3243538119999 CNP0241348 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H4O2+H]+H+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA ODENAQIZHMFEAO 142.49476725707666 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;449.2441_73.7;463.294_78.6 17 37 1215 1215_CNP0241348 0.6430341601803429
0.1605578407784184 InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3 1244.0;896.0;1492.0;796.0;1392.0;360.0;1244.0;1392.0;1144.0;1639.0;1044.0;1044.0 2 83.0105:[C][C][C]O[C]=O;98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;183.1004:[C]([C][C]OC([C])=O)[C]([C])[C][C][C][O];186.0867:C([C])(=O)O[C][C][C][C][C]OC([C])=O;200.1021:C([C])(=O)O[C]([C])[C][C][C][C]OC([C])=O;227.2004:[C]1[C][C]([C]([C])[C][C][C]O[C])C([C])([C]1)[C]([C])[O];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C][C]4[C][C]3OC([C])=O)[O] 506.3243538119999 CNP0046440 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;183.1004:[C10H16O3-H]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H24O2+2H]+H+;463.294:[C27H43O6]+ UHFFFAOYSA VKXXPYARELKQOY 103.72048911253329 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;227.2004_212.9;463.294_78.6 12 37 1215 1215_CNP0046440 0.49090770835757874
1.0 InChI=1S/C33H46N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34,36-37H,3-10,12,14-15,19,21-22H2,1-2H3/p+1 696.0;796.0;696.0;796.0;1244.0;1201.0;796.0;1101.0;2779.0;1001.0;1508.0;2285.0;696.0;896.0;796.0;696.0;348.0 2 111.0409:c1([c][c]oc1[C])[C][O];112.0494:c1([c][c]oc1[C])[C][O];125.0568:[C]([C])c1c([c][c]o1)[C][O];140.08:[C]([C])[C]c1c([c][c]o1)[C][O];200.1037:[C]1[C][C][C]([C]1)[C]c2[c]c([C][C][O+]=[C])[n-][c]2;214.1153:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C])[n-][c]2;215.088:[C]1=[C]C([C])=[C]C(C1=O)=[O+][C][C]c2[c][c][c][n-]2;243.1208:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C][C]=O)[n-][c]2;259.1166:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c([c])[n-][c])=O)c([c])o;271.1512:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C]C([C]=[C])=O)[n-][c]2;287.149:[C](=[C])C(C([C])=[O+][C][C]c1[c]c([c][n-]1)[C][C][N+][C][C]([C])[O])=O;331.1742:[C]([C])[C][C]c1c([c]c([C][C][C]=[C]C(C([C])=O)=[O+][C][C][c][n-])o1)[C][O];425.2159:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C][C][N+][C][C]([C])[O])=O)c3[c]c([C][O])[c]o3;465.2455:[C]([C])[C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C][C][N+][C][C]([C])[O])=O)o1)[C][O];466.2509:[C]([C])[C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C][C][N+][C][C]([C])[O])=O)o1)[C][O];479.2664:[C]1[C][C][C]([C]1)[C]([C][N+][C][C][O])c2[c]c([C][C][O+]=C3[C]=C([C][C]c4[c]c([C][O])[c]o4)[C]=[C]C3=O)[n-][c]2;507.3097:[C]([C])[C][C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C][N+][C])[C]4[C][C][C][C]4)=O)o1)[C][O] 551.3479490240899 CNP0006610 C33H47N2O5+ 111.0409:[C6H6O2]+H+;112.0494:[C6H6O2+H]+H+;125.0568:[C7H8O2]+H+;140.08:[C8H10O2+H]+H+;200.1037:[C13H16NO-2H]+;214.1153:[C14H18NO-2H]+;215.088:[C13H11NO2+H]+H+;243.1208:[C15H18NO2-H]+;259.1166:[C15H14NO3+2H]+H+;271.1512:[C17H20NO2]+H+;287.149:[C16H21N2O3-2H]+;331.1742:[C19H23NO4+H]+H+;425.2159:[C24H29N2O5]+;465.2455:[C27H35N2O5-2H]+;466.2509:[C27H35N2O5-H]+;479.2664:[C28H35N2O5]+;507.3097:[C31H42N2O4]+H+ UHFFFAOYSA AJVSXHLKGPXWJH 422.91919920894463 111.0409_283.3;112.0494_104.4;125.0568_62.6;140.08_104.4;200.1037_137.2;214.1153_68.6;215.088_193.8;243.1208_79.0;259.1166_110.3;271.1512_76.0;287.149_313.1;331.1742_144.6;425.2159_208.7;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 17 32 1219 1219_CNP0006610 1.0
0.9041060698822576 InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3 1392.0;1492.0;1392.0;1056.0;1492.0;1392.0;1144.0;1244.0;1392.0;1392.0;1056.0;653.0;653.0;696.0;348.0 2 140.08:[C]([C])[C]([C])C(=O)O[C]([C])[C];155.0684:[C]([C])[C]([C])C(=O)O[C][C][C][O];156.0752:[C]([C])[C]([C])C(=O)O[C][C][C][O];170.0909:[C]12[C][C][C]([C]1[O])[C]([C][C]2O[C])[O];183.0988:[C]([C])[C]([C])C(=O)O[C]([C][C]O[C])[C];184.1072:[C]([C])[C]([C])C(=O)O[C]([C][C]O[C])[C];199.0943:[C]12[C][C][C]([C]1O[C]=O)[C]([C][C]2O[C])[O];200.1037:[C]12[C][C][C]([C]1O[C]=O)[C]([C][C]2O[C])[O];214.1153:[C]([C])[C]([C])C(=O)O[C][C][C]([C][C][O])O[C];271.1512:[C]([C])[C]([C])C(=O)O[C]1[C]([C])[C]([C]C([C]1)([C][O])[O])O[C];279.1908:[C]([C])N1[C]C2([C][C][C]([C]3[C]2[C]([C][C]31)O[C])O[C])[C]O[C];465.2455:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C][N][C]26)[C]O[C])O[C])[O])[O])O[C])O[C];466.2509:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C][N][C]26)[C]O[C])O[C])[O])[O])O[C])O[C];479.2664:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C]N([C])[C]26)[C]O[C])O[C])[O])[O])O[C])O[C];507.3097:[C]([C])[C]([C])C(=O)O[C]1[C]2[C][C]3[C]1C([C][C]2O[C])(C4([C]([C]5[C]6[C][C][C](C35[C]4N([C][C])[C]6)O[C])O[C])[O])[O] 551.345817528 CNP0222712 C30H49NO8 140.08:[C8H12O2]+;155.0684:[C8H12O3-H]+;156.0752:[C8H12O3]+;170.0909:[C9H13O3]+H+;183.0988:[C10H16O3-H]+;184.1072:[C10H16O3]+;199.0943:[C10H13O4+H]+H+;200.1037:[C10H13O4+2H]+H+;214.1153:[C11H18O4]+;271.1512:[C14H22O5]+H+;279.1908:[C16H24NO3]+H+;465.2455:[C24H35NO8]+;466.2509:[C24H35NO8]+H+;479.2664:[C25H37NO8]+;507.3097:[C28H44NO7]+H+ UHFFFAOYSA CKXXSHYXJATMHS 382.3638150745506 140.08_104.4;155.0684_119.3;156.0752_596.4;170.0909_122.3;183.0988_91.0;184.1072_93.9;199.0943_507.0;200.1037_137.2;214.1153_68.6;271.1512_76.0;279.1908_67.1;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 15 32 1219 1219_CNP0222712 0.9590674098811492
0.856519684370794 InChI=1S/C31H45N5O4/c32-31(34-24-6-1-2-7-24)35-25(16-18-36-19-17-33-22-36)8-5-9-26(37)21-27(38)14-12-23-13-15-29(39)30(20-23)40-28-10-3-4-11-28/h13,15,17,19-20,22,24-25,28,39H,1-12,14,16,18,21H2,(H3,32,34,35) 796.0;696.0;796.0;696.0;1729.0;653.0;1629.0;1529.0;1001.0;1118.0;405.0;1409.0;1156.0 2 111.0409:[C]([C])C([C]C([C])=O)=O;112.0494:[C]([C])C([C]C([C])=O)=O;125.0568:[C]([C])C([C]C([C][C])=O)=O;140.08:[C][C][C]C([C]C([C][C])=O)=O;271.1512:[C]([C][C]C([C]C([C][C][c][c])=O)=O)[C][C][C]n1[c][c]n[c]1;279.1908:[C]1[C][C][C]([C]1)[N]C(=[N])[N][C]([C][C][C]C([C][C]=O)=O)[C][C];287.149:[C]([C][C]C([C]C([C][C][c][c])=O)=O)[C]([C][C]n1[c][c]n[c]1)[N];331.1742:[C]([C][C]C([C]C([C][C][c][c][c][c][O])=O)=O)[C]([C][C]n1[c][c]n[c]1)[N];425.2159:[C]([C][C]C([C]C([C][C]c1[c][c]c(c([c]1)O[C][C])[O])=O)=O)[C]([C][C]n2[c][c]n[c]2)[N][C]=[N];465.2455:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C][N])=O)=O)[c][c]c2[O];466.2509:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C]=[N])=O)=O)[c][c]c2[O];479.2664:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C][N][C])=O)=O)[c][c]c2[O];507.3097:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N]C(=[N])[N][C][C][C])=O)=O)[c][c][c]2 551.34715492 CNP0096014 C31H45N5O4 111.0409:[C6H8O2-H]+;112.0494:[C6H8O2]+;125.0568:[C7H10O2-H]+;140.08:[C8H12O2]+;271.1512:[C16H21N2O2-2H]+;279.1908:[C15H25N3O2]+;287.149:[C16H22N3O2-H]+;331.1742:[C18H24N3O3]+H+;425.2159:[C23H29N4O4]+;465.2455:[C26H35N4O4-2H]+;466.2509:[C26H35N4O4-H]+;479.2664:[C27H36N4O4-H]+;507.3097:[C29H39N5O3+H]+H+ UHFFFAOYSA OLBOBGTWCWHVMP 362.2386190207942 111.0409_283.3;112.0494_104.4;125.0568_62.6;140.08_104.4;271.1512_76.0;279.1908_67.1;287.149_313.1;331.1742_144.6;425.2159_208.7;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 13 32 1219 1219_CNP0096014 0.969046595797533
0.8449242550402689 InChI=1S/C36H45N3O2/c1-24(2)31-19-29(20-35-37-32-15-11-12-25(3)36(32)38-35)26(4)18-30(31)23-39(21-27-13-7-9-16-33(27)40-5)22-28-14-8-10-17-34(28)41-6/h7-18,24,29-31H,19-23H2,1-6H3,(H,37,38) 1244.0;1144.0;1244.0;1144.0;1308.0;1729.0;1044.0;1044.0;1629.0;1629.0;1201.0;1244.0;1729.0;765.0;348.0;753.0;1144.0;1044.0;1144.0;820.0 2 141.0532:[c]1[c][c]c2c([c]1)nc([C][C])n2;142.0596:[c]1[c][c]c2c([c]1)nc([C][C])n2;155.0684:[c]1[c][c]c2c([c]1)nc([C][C][C])n2;156.0752:[c]1[c][c]c2c([c]1)nc([C][C][C])n2;170.0909:[c]1[c][c]c2c([c]1)nc([C][C][C][C])n2;172.0653:[c]1[c][c]c([C][N][C][c][c])c([c]1)O[C];183.0988:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C])n2;184.1072:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C])n2;186.0853:[c]1[c][c]c([C][N][C][c][c][c])c([c]1)O[C];199.0943:[c][c][c][c][C][N][C]c1[c][c][c][c]c1O[C];200.1037:[c]1[c][c]c([C][N][C][C][C]=[C][C])c([c]1)O[C];214.1153:[c]1[c][c]c([C]N([C])[C][C][C]=[C][C])c([c]1)O[C];215.088:[c]1[c][c]c([C][N][C]c([c])[c]O[C])c([c]1)O[C];243.1208:[c]1[c][c]c([C][N][C]c2[c][c][c][c]c2O[C])c([c]1)[O];271.1512:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C])c([c]1)O[C];279.1908:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C])n2;465.2455:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C][C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];466.2509:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C][C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];479.2664:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C]([C])[C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];507.3097:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2[O])[C][C]3[C]=C([C])[C]([C][C]3[C]([C])[C])[C]c4nc5[c][c][c]c([C])c5n4)[c][c]1 551.35117768 CNP0005224 C36H45N3O2 141.0532:[C9H7N2-2H]+;142.0596:[C9H7N2-H]+;155.0684:[C10H9N2-2H]+;156.0752:[C10H9N2-H]+;170.0909:[C11H10N2]+;172.0653:[C11H12NO-2H]+;183.0988:[C12H11N2]+;184.1072:[C12H11N2]+H+;186.0853:[C12H13NO-H]+;199.0943:[C13H14NO-H]+;200.1037:[C13H16NO-2H]+;214.1153:[C14H18NO-2H]+;215.088:[C13H15NO2-2H]+;243.1208:[C15H15NO2+H]+H+;271.1512:[C17H20NO2]+H+;279.1908:[C19H24N2-H]+;465.2455:[C30H32N3O2-H]+;466.2509:[C30H32N3O2]+;479.2664:[C31H34N3O2-H]+;507.3097:[C34H39N3O+H]+H+ UHFFFAOYSA ZDQRMYHRUPZHQB 357.3346893338446 141.0532_79.0;142.0596_313.1;155.0684_119.3;156.0752_596.4;170.0909_122.3;172.0653_79.0;183.0988_91.0;184.1072_93.9;186.0853_730.6;199.0943_507.0;200.1037_137.2;214.1153_68.6;215.088_193.8;243.1208_79.0;271.1512_76.0;279.1908_67.1;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 20 32 1219 1219_CNP0005224 0.9441471419288415
1.0 InChI=1S/C31H50O8/c1-19(2)8-7-9-20(3)24-10-11-25(29(24,6)16-17-38-21(4)33)23-12-15-31(37)28(39-22(5)34)26(35)13-14-30(31,18-32)27(23)36/h12,19-20,24-26,28,32,35,37H,7-11,13-18H2,1-6H3 1156.0;1056.0;1156.0;1056.0;1656.0;1244.0;1144.0;1144.0;1156.0;1144.0;1156.0;1244.0;1044.0;1056.0;1056.0;1156.0;1520.0;796.0;1144.0;1244.0;1060.0;696.0;796.0;348.0;348.0;348.0 2 83.0097:C([C])(=O)O[C][C];98.0339:C([C])(=O)O[C][C][C];111.0418:[C][C][C][C]OC([C])=O;112.0489:[C][C][C][C]OC([C])=O;127.0368:[C]([C])[C]([C]([C][O])[C]=O)[O];139.0729:[C]([C][C]([C])[C][C])OC([C])=O;140.0808:[C]([C][C]([C])[C][C])OC([C])=O;141.0525:[C]1[C]=[C]C([C]([C][O])[C]1[O])=O;142.0592:[C]1[C][C]([C][C]([C]1[C][O])[O])[O];155.0683:[C]1[C]=[C]C(C([C])([C][O])[C]1[O])=O;156.0751:[C]1[C][C]([C]C([C])([C]1[C][O])[O])[O];170.09:[C]([C])C1([C][O])C([C]=[C][C][C]1[O])=O;171.0614:[C]1[C][C]([C]([C]([C]1)[O])OC([C])=O)[O];186.0862:[C]1[C][C]([C]C([C])(C1([C][O])[C]=O)[O])[O];199.0934:[C]1[C][C]([C](C([C])([C]1[C])[O])OC([C])=O)[O];200.1018:[C]1[C][C]([C](C([C])([C]1[C])[O])OC([C])=O)[O];214.1179:[C]1[C][C]([C](C([C][C])([C]1[C])[O])OC([C])=O)[O];215.0893:[C]1[C][C]([C](C([C])([C]1[C][O])[O])OC([C])=O)[O];243.1213:[C]1[C][C]([C](C([C][C]=[C])([C]1[C][O])[O])OC([C])=O)[O];244.1306:[C]1[C][C]([C](C([C][C]=[C])([C]1[C][O])[O])OC([C])=O)[O];259.1136:[C]1[C][C]([C](C([C][C])(C1([C][O])[C]=O)[O])OC([C])=O)[O];425.2157:[C]([C])[C](C1=[C][C]C2([C]([C]([C][C]C2([C][O])C1=O)[O])OC([C])=O)[O])[C]([C])[C][C]OC([C])=O;426.2204:[C]([C])[C](C1=[C][C]C2([C]([C]([C][C]C2([C][O])C1=O)[O])OC([C])=O)[O])[C]([C])[C][C]OC([C])=O;465.2455:[C]1[C][C]([C][C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O];466.2485:[C]1[C][C]([C][C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O];479.2597:[C]1[C][C]([C]([C])[C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O] 550.3505685599999 CNP0265134 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;127.0368:[C6H7O3]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H13O2-H]+;141.0525:[C7H7O3+H]+H+;142.0592:[C7H11O3-H]+;155.0683:[C8H9O3+H]+H+;156.0751:[C8H13O3-H]+;170.09:[C9H11O3+2H]+H+;171.0614:[C8H11O4]+;186.0862:[C9H13O4]+H+;199.0934:[C10H14O4]+H+;200.1018:[C10H14O4+H]+H+;214.1179:[C11H15O4+2H]+H+;215.0893:[C10H16O5-H]+;243.1213:[C12H17O5+H]+H+;244.1306:[C12H17O5+2H]+H+;259.1136:[C12H17O6+H]+H+;425.2157:[C22H32O8]+H+;426.2204:[C22H32O8+H]+H+;465.2455:[C25H37O8]+;466.2485:[C25H37O8]+H+;479.2597:[C26H39O8]+ UHFFFAOYSA VEKKIFQYJCIPMU 542.1960422074982 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0265134 0.8245253499020702
0.8424304391711226 InChI=1S/C33H46N2O5/c1-23-9-12-26-19-33(34)35-21-27(26)22-39-30(15-13-25(23)6-5-17-36)20-28(37)14-10-24-11-16-31(38)32(18-24)40-29-7-3-2-4-8-29/h11,16,18-19,21,23,25,28-30,36-38H,2-8,10,13-15,17,20,22H2,1H3,(H2,34,35) 1584.0;1684.0;908.0;1920.0;1244.0;908.0;1224.0;1256.0;1156.0;1244.0;1144.0;1144.0;1244.0;1144.0;1244.0;1144.0;1144.0;1244.0;1244.0;1144.0;796.0;1920.0;1156.0;1477.0;1377.0;1044.0;460.0;796.0 2 83.0097:c([c])(c([c])[O])[O];98.0339:[c]([c])c(c([c])[O])[O];111.0418:[c]1[c][c][c]c(c1[O])[O];112.0489:[C]([C])[C]([C])O[c][c][O];127.0368:C(#C[C])c1[c]c(=[N])n[c][c]1;139.0729:[C][C]c1[c][c]c(c([c]1)[O])[O];140.0808:[C]1[C][C][C][C]([C]1)O[c][c][O];141.0525:C(#C[C])c1[c]c(=[N])n[c]c1[C];142.0592:C(#C[C])c1[c]c(=[N])n[c]c1[C];155.0683:C(#C[C]([C])[C])c1[c]c(=[N])n[c][c]1;156.0751:C(#C[C]([C])[C])c1[c]c(=[N])n[c][c]1;170.09:C(#C[C]([C])[C][C])c1[c]c(=[N])n[c][c]1;171.0614:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C][C];186.0862:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C])[C];199.0934:[C]([C][C][O])[C][C]C#Cc1[c]c(=[N])n[c][c]1;200.1018:[C]([C][C][O])[C][C]C#Cc1[c]c(=[N])n[c][c]1;214.1179:C(#C[C][C])c1[c]c(=[N])n[c]c1[C]O[C]([C])[C];215.0893:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C][C][C]([C])[O];243.1213:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C][C])[C][C]([C])[O];244.1306:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C][C])[C][C]([C])[O];271.1524:[C]([C][C][O])[C]1[C][C][C]O[C]c2[c]nc([c]c2C#C[C]1)=[N];287.1461:[C]([C]c([c][c][c][O])[c])[C]([C][C]O[C]c1[c]nc([c][c]1)=[N])[O];331.1743:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]([C][C]([C])O[C]c2[c]nc([c][c]2)=[N])[O];425.2157:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c([c][n])[c]C#C[C]1[C];426.2204:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c([c][n])[c]C#C[C]1[C];465.2455:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1)=[N];466.2485:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1[C])=[N];479.2597:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1[C])=[N] 550.340672572 CNP0082549 C33H46N2O5 83.0097:[C4H3O2]+;98.0339:[C5H4O2+H]+H+;111.0418:[C6H4O2+2H]+H+;112.0489:[C6H8O2]+;127.0368:[C8H5N2-2H]+;139.0729:[C8H8O2+2H]+H+;140.0808:[C8H12O2]+;141.0525:[C9H7N2-2H]+;142.0592:[C9H7N2-H]+;155.0683:[C10H9N2-2H]+;156.0751:[C10H9N2-H]+;170.09:[C11H11N2-H]+;171.0614:[C10H9N2O-2H]+;186.0862:[C11H11N2O-H]+;199.0934:[C12H13N2O-2H]+;200.1018:[C12H13N2O-H]+;214.1179:[C13H15N2O-H]+;215.0893:[C12H13N2O2-2H]+;243.1213:[C14H17N2O2-2H]+;244.1306:[C14H17N2O2-H]+;271.1524:[C16H20N2O2-H]+;287.1461:[C16H19N2O3]+;331.1743:[C18H21N2O4+H]+H+;425.2157:[C25H33NO5-2H]+;426.2204:[C25H33NO5-H]+;465.2455:[C27H33N2O5]+;466.2485:[C27H35N2O5-H]+;479.2597:[C28H36N2O5-H]+ UHFFFAOYSA VXFMOCCCLHWRKA 456.7624499537072 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;271.1524_181.6;287.1461_302.7;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 28 30 1224 1224_CNP0082549 0.7733953227934759
0.8288605162994942 InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38) 1207.0;1307.0;1207.0;853.0;1264.0;1164.0;853.0;753.0;653.0;653.0;753.0;1058.0;958.0;696.0;696.0;696.0;653.0;1061.0;653.0;896.0;696.0;796.0;348.0 2 98.0339:[C](=[C])[N][C]C(=O)[O];111.0418:[C](=[C])[N][C]([C])C(=O)[O];112.0489:[C](=[C])[N][C]([C])C(=O)[O];127.0368:[C]([C])([C]C(=N[O])[O])[C]=O;139.0729:[C]([C][C])[C](C(=O)[O])[N][C]=[C];140.0808:[C]([C][C])[C](C(=O)[O])[N][C]=[C];141.0525:[C]([C])[C]([C]C(=N[O])[O])[C]=O;142.0592:[C]([C])[C]([C]C(=N[O])[O])[C]=O;155.0683:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;156.0751:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;170.09:[C]([C])[C][C][C]([C]C(=N[O])[O])[C]=O;171.0614:[C]([C])[C]([C]C(=N[O])[O])C([N][N])=O;186.0862:[C]([C])[C][C]([C]C(=N[O])[O])C([N][N])=O;199.0934:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;200.1018:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;214.1179:[C]1[C][C][N]N([C]1)C([C]([C])[C]C(=N[O])[O])=O;243.1213:[C]1[C][C][N]N([C]1C(=[N])[O])C([C][C]C(=N[O])[O])=O;244.1306:[C]1[C][C][N]N([C]1[C][O])C([C]([C])[C]C(=N[O])[O])=O;271.1524:[C]([C])[C]([C]C(=N[O])[O])C(N1[C]([C][C][C][N]1)C(=[N])[O])=O;425.2157:[C]1[C][C][N]N([C]1C(=N[C][C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;465.2455:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;466.2485:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;479.2597:[C]([C])[C]([C])[C]([C]1[C]=[C]N2[C]([C][C][C]N12)C(=O)[O])N=C([C]3[C][C][C][N]N3C([C][C]C(=N[O])[O])=O)[O] 550.3478831919999 CNP0336461 C27H46N6O6 98.0339:[C4H4NO2]+;111.0418:[C5H6NO2-H]+;112.0489:[C5H6NO2]+;127.0368:[C5H7NO3-2H]+;139.0729:[C7H10NO2-H]+;140.0808:[C7H10NO2]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;155.0683:[C6H9N3O2]+;156.0751:[C6H9N3O2]+H+;170.09:[C8H13NO3-H]+;171.0614:[C6H10N3O3-H]+;186.0862:[C7H12N3O3]+;199.0934:[C8H13N3O3]+;200.1018:[C8H13N3O3]+H+;214.1179:[C9H15N3O3]+H+;243.1213:[C9H14N4O4]+H+;244.1306:[C10H16N3O4+H]+H+;271.1524:[C11H18N4O4]+H+;425.2157:[C18H26N6O6+2H]+H+;465.2455:[C21H32N6O6]+H+;466.2485:[C21H32N6O6+H]+H+;479.2597:[C22H35N6O6]+ UHFFFAOYSA SXJCIKNWXXNIOZ 449.4048914796493 98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;243.1213_181.6;244.1306_84.8;271.1524_181.6;425.2157_242.2;465.2455_999.0;466.2485_227.0;479.2597_93.8 23 30 1224 1224_CNP0336461 0.7340834566117412
0.8152395774194746 InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)32-21(11-8-14-28-32)25(35)29-24(18(3)5-2)20-13-16-31-15-9-12-22(27(37)38)33(20)31/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38) 853.0;1264.0;1164.0;853.0;753.0;653.0;653.0;753.0;1058.0;958.0;696.0;696.0;696.0;653.0;1061.0;653.0;896.0;696.0;796.0;348.0 2 127.0368:[C]([C])([C]C(=N[O])[O])[C]=O;139.0729:[C]([C][C][N][C]=[C])[C]C(=O)[O];140.0808:[C]([C][C][N][C]=[C])[C]C(=O)[O];141.0525:[C]([C])[C]([C]C(=N[O])[O])[C]=O;142.0592:[C]([C])[C]([C]C(=N[O])[O])[C]=O;155.0683:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;156.0751:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;170.09:[C]([C])[C][C][C]([C]C(=N[O])[O])[C]=O;171.0614:[C]([C])[C]([C]C(=N[O])[O])C([N][N])=O;186.0862:[C]([C])[C][C]([C]C(=N[O])[O])C([N][N])=O;199.0934:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;200.1018:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;214.1179:[C]1[C][C][N]N([C]1)C([C]([C])[C]C(=N[O])[O])=O;243.1213:[C]1[C][C][N]N([C]1C(=[N])[O])C([C][C]C(=N[O])[O])=O;244.1306:[C]1[C][C][N]N([C]1[C][O])C([C]([C])[C]C(=N[O])[O])=O;271.1524:[C]([C])[C]([C]C(=N[O])[O])C(N1[C]([C][C][C][N]1)C(=[N])[O])=O;425.2157:[C]1[C][C][N]N([C]1C(=N[C][C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;465.2455:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;466.2485:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;479.2597:[C]([C])[C]([C])[C]([C]1[C]=[C]N2[C][C][C][C](C(=O)[O])N12)N=C([C]3[C][C][C][N]N3C([C][C]C(=N[O])[O])=O)[O] 550.3478831919999 CNP0288167 C27H46N6O6 127.0368:[C5H7NO3-2H]+;139.0729:[C7H10NO2-H]+;140.0808:[C7H10NO2]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;155.0683:[C6H9N3O2]+;156.0751:[C6H9N3O2]+H+;170.09:[C8H13NO3-H]+;171.0614:[C6H10N3O3-H]+;186.0862:[C7H12N3O3]+;199.0934:[C8H13N3O3]+;200.1018:[C8H13N3O3]+H+;214.1179:[C9H15N3O3]+H+;243.1213:[C9H14N4O4]+H+;244.1306:[C10H16N3O4+H]+H+;271.1524:[C11H18N4O4]+H+;425.2157:[C18H26N6O6+2H]+H+;465.2455:[C21H32N6O6]+H+;466.2485:[C21H32N6O6+H]+H+;479.2597:[C22H35N6O6]+ UHFFFAOYSA LQGBBEHIFKHIPO 442.01967232775246 127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;243.1213_181.6;244.1306_84.8;271.1524_181.6;425.2157_242.2;465.2455_999.0;466.2485_227.0;479.2597_93.8 20 30 1224 1224_CNP0288167 0.7280047663915804
0.7964026476485319 InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3 1168.0;1068.0;1044.0;1044.0;1168.0;796.0;696.0;1168.0;1068.0;1156.0;1056.0;1044.0;1244.0;1144.0;1068.0;1068.0;1044.0;1256.0;1068.0;1068.0;1256.0;1056.0;1068.0;1256.0;1256.0;1156.0;1420.0;1320.0;1056.0 2 83.0097:[C]([C])([C])C(=O)[O];98.0339:[C]([C])([C][C])C(=O)[O];111.0418:[C](=[C])[C][C]([C])O[C]=O;112.0489:[C](=[C])[C][C]([C])O[C]=O;127.0368:[C]([C])([C]([C][C])[O])C(=O)[O];139.0729:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];140.0808:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];141.0525:[C]([C])([C]([C][C][C])[O])C(=O)[O];142.0592:[C]([C])([C]([C][C][C])[O])C(=O)[O];155.0683:[C]([C])([C]([C][C])[O])C(=O)O[C][C];156.0751:[C]([C])([C]([C][C])[O])C(=O)O[C][C];170.09:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];171.0614:[C]([C])OC([C][C]([C][C]([C])[O])[O])=O;186.0862:[C]([C])([C]([C][C][O])[O])C(=O)O[C]([C])[C];199.0934:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C];200.1018:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C];214.1179:[C](=[C])[C]=[C][C]([C][C]([C][C]([C][C][O])[O])[O])[O];215.0893:[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]([C])[O];243.1213:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C][O];244.1306:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C][O];259.1136:[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]([C][C]([C])[O])[O];271.1524:[C]([C][C][C]([C][C]([C]([C])C(=O)O[C][C])[O])[O])[C][C][C][O];287.1461:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C]([C][C][O])[O];331.1743:[C]([C][C][C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C][C]([C][C]([C][C][O])[O])[O])[O];425.2157:[C](=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];426.2204:[C](=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];465.2455:[C](=[C][C]=[C][C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];466.2485:[C](=[C][C]=[C][C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];479.2597:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 550.3505685599998 CNP0245606 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H8O3-H]+;139.0729:[C8H12O2-H]+;140.0808:[C8H12O2]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H13O3]+H+;171.0614:[C8H13O4-2H]+;186.0862:[C9H15O4-H]+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H17O4]+H+;215.0893:[C10H17O5-2H]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H21O6-2H]+;271.1524:[C14H23O5]+;287.1461:[C14H23O6]+;331.1743:[C16H29O7-2H]+;425.2157:[C22H35O8-2H]+;426.2204:[C22H35O8-H]+;465.2455:[C25H38O8-H]+;466.2485:[C25H38O8]+;479.2597:[C26H39O8]+ UHFFFAOYSA RXFPIRNYTBRDOG 431.8063635586067 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 29 30 1224 1224_CNP0245606 0.7221618199368506
0.7329293999343173 InChI=1S/C34H47NO5/c1-4-5-9-28-14-15-29(40-28)13-11-26-12-17-31(38)32(20-26)39-23-34(18-7-6-8-19-34)33-21-27(22-35-33)24(2)10-16-30(37)25(3)36/h12,14-15,17,20-22,24-25,30,36-37H,4-11,13,16,18-19,23H2,1-3H3/p+1 1056.0;1144.0;1408.0;1508.0;1772.0;1244.0;1508.0;1408.0;1244.0;1144.0;1044.0;1044.0;1044.0;1492.0;1144.0;1144.0;1244.0;1044.0;1044.0;696.0 2 83.0097:[C](=[C])C([C]=[O+])=O;98.0339:[C](=[C])C([C]=[O+][C])=O;111.0418:[C](=[C])C(C([C])=[O+][C])=O;112.0489:[C](=[C])C(C([C])=[O+][C])=O;140.0808:[C]([C][C][c][c])[C]([C]([C])[O+])[O];186.0862:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c][c][c][n-]2;199.0934:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;200.1018:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;214.1179:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c]c([c][n-]2)[C][C];215.0893:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=O)c2[c][c][c][n-]2;243.1213:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=O)c2[c][c][c][n-]2;244.1306:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=O)c2[c]c([c][n-]2)[C][C];271.1524:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=O)c2[c]c([c][n-]2)[C][C];303.1401:[C]([C][C]([C])c1[c]c([C][C][O+]=[C]C([C]=[C])=O)[n-][c]1)[C]([C]([C])[O+])[O];331.1743:[C]([C][C]([C])c1[c]c([C][C][O+]=C2[C]=[C][C]=[C]C2=O)[n-][c]1)[C]([C]([C])[O+])[O];425.2157:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)c3[c][c][c]o3;426.2204:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)c3[c][c][c]o3;465.2455:[C]([C])[C]c1[c][c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)o1;466.2485:[C]([C])[C]c1[c][c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)o1;479.2597:[C]1[C][C][C]C([C]1)([C][O+]=C2[C]=C([C][C]c3[c][c][c]o3)[C]=[C]C2=O)c4[c]c([c][n-]4)[C][C][C][C]([C]([C])[O+])[O] 550.3527000560899 CNP0220258 C34H48NO5+ 83.0097:[C4H2O2]+H+;98.0339:[C5H4O2+H]+H+;111.0418:[C6H5O2+H]+H+;112.0489:[C6H5O2+2H]+H+;140.0808:[C8H14O2-2H]+;186.0862:[C12H14NO-2H]+;199.0934:[C13H15NO-2H]+;200.1018:[C13H15NO-H]+;214.1179:[C14H18NO-2H]+;215.0893:[C13H14NO2-H]+;243.1213:[C15H16NO2]+H+;244.1306:[C15H18NO2]+;271.1524:[C17H20NO2]+H+;303.1401:[C17H22NO4-H]+;331.1743:[C19H23NO4+H]+H+;425.2157:[C25H29NO5+H]+H+;426.2204:[C25H29NO5+2H]+H+;465.2455:[C28H35NO5]+;466.2485:[C28H35NO5]+H+;479.2597:[C29H36NO5]+H+ UHFFFAOYSA MHIRCRFPZNNMOL 397.3914198619034 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;140.0808_92.3;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;271.1524_181.6;303.1401_317.9;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 20 30 1224 1224_CNP0220258 1.0
0.7070501375577004 InChI=1S/C31H50O8/c1-9-24(33)21(5)29-26(38-29)17-18(2)11-10-12-19(3)28-20(4)13-14-27(37-23(7)32)31(8,36)16-15-25(34)22(6)30(35)39-28/h10-14,18,20-22,24-29,33-34,36H,9,15-17H2,1-8H3 1044.0;696.0;1044.0;896.0;1044.0;1044.0;896.0;796.0;696.0;796.0;696.0;696.0;1408.0;1044.0;796.0;696.0;1044.0;1056.0;972.0;972.0;972.0;708.0;1044.0;1244.0;1144.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:[C](=[C][C])[C]OC([C])=O;112.0489:[C]([C])([C]([C])[O])[C]1[C]O1;127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:[C]=[C][C]([C])[C]OC([C][C])=O;140.0808:[C]([C])[C][C]1[C]([C]([C])[C][O])O1;141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;170.09:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;171.0614:[C]([C][C][O])C([C])([C]([C])O[C]=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C](=[C][C])[C](C([C])([C][C][C][O])[O])OC([C])=O;215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C]([C][C]([C]([C])[C]=O)[O])C([C])([C]([C])OC([C])=O)[O];244.1306:[C]([C][C]([C]([C])[C]=O)[O])C([C])([C]([C])OC([C])=O)[O];259.1136:[C]([C][C]([C]([C])C(=O)[O])[O])C([C])([C]([C])OC([C])=O)[O];271.1524:[C]1=[C][C]([C])[C]OC([C]([C])[C]([C][C]C([C])([C]1[O])[O])[O])=O;287.1461:[C]([C][C]([C]([C])C(=O)O[C][C][C])[O])C([C])([C]OC([C])=O)[O];465.2455:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;466.2485:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;479.2597:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1 550.3505685599999 CNP0117447 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H10O2-2H]+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H12O4-H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H17O4]+H+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H22O5]+H+;287.1461:[C14H23O6]+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA PWTQHJYCDMNJGC 383.35978622605234 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0117447 0.6926980402027596
0.703406980799853 InChI=1S/C31H50O8/c1-9-24(33)21(6)30-28(38-30)15-17(2)11-10-12-18(3)29-19(4)13-14-27(37-23(8)32)20(5)25(34)16-26(35)22(7)31(36)39-29/h10-14,17,19-22,24-30,33-35H,9,15-16H2,1-8H3 1044.0;696.0;1044.0;896.0;1068.0;1044.0;896.0;1044.0;1044.0;796.0;696.0;696.0;1408.0;1044.0;796.0;696.0;1044.0;1056.0;972.0;972.0;972.0;708.0;1044.0;1244.0;1144.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:[C](=[C][C])[C]OC([C])=O;112.0489:[C]([C])([C]([C])[O])[C]1[C]O1;127.0368:[C]([C])([C]([C][C])[O])C(=O)[O];139.0729:[C](=[C][C])[C]([C][C])OC([C])=O;140.0808:[C]([C])[C][C]1[C]([C]([C])[C][O])O1;141.0525:[C](=[C])[C]([C][C][O])OC([C])=O;142.0592:[C](=[C])[C]([C][C][O])OC([C])=O;155.0683:[C](=[C])[C]([C]([C])[C][O])OC([C])=O;156.0751:[C](=[C])[C]([C]([C])[C][O])OC([C])=O;170.09:[C](=[C])[C]([C]([C])[C]([C])[O])OC([C])=O;171.0614:C([C])(=O)O[C]([C])[C][C]([C][C][O])[O];186.0862:[C](=[C])[C]([C][C]([C][C][O])[O])OC([C])=O;199.0934:[C](=[C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;214.1179:[C](=[C][C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;215.0893:[C]([C])([C]([C][C]([C][C]OC([C])=O)[O])[O])[C]=O;243.1213:[C]([C])([C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C])OC([C])=O;244.1306:[C]([C])([C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C])OC([C])=O;259.1136:[C]([C])([C]([C][C]([C]([C])C(=O)[O])[O])[O])[C]([C])OC([C])=O;271.1524:[C]1=[C][C]([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]1[O])[O])[O])=O;287.1461:[C]([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O;465.2455:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;466.2485:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;479.2597:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1 550.3505685599999 CNP0318393 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H10O2-2H]+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H12O4-H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H17O4]+H+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H22O5]+H+;287.1461:[C14H23O6]+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA WXAHGKRXZFRCJL 381.384481050806 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0318393 0.688740164917303
0.6993199973948724 InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3 1201.0;1406.0;1756.0;1201.0;1506.0;1406.0;1001.0;1256.0;1256.0;1256.0;1244.0;1572.0;696.0;696.0;348.0 2 83.0097:C([C])(=O)O[C][C];98.0339:C([C])(=O)O[C][C][N];112.0489:[C]([C])[C][C]OC([C])=O;127.0368:C([C])(=O)O[C][C][C]([C])[O];141.0525:C([C])(=O)O[C][C]([C]([C])[O])[N];142.0592:C([C])(=O)O[C][C]([C]([C])[O])[N];170.09:C([C])(=O)O[C]1[C][C]([C])[C][C]([C]1)[O];259.1136:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C][C]3)[O])C2=O)=O;287.1461:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C]([C][C])[C]3)[O])C2=O)=O;303.1401:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C]([C][C])[C]3[O])[O])C2=O)=O;425.2157:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C][C]5[C][C][C]4[C]3O[C]=O)[O])C2=O)=O;426.2204:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C4([C])[C][C]([C]([C]([C]14)OC([C])=O)N5C([c][c]C5=O)=O)[O];465.2455:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C]([C][C])[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O;466.2485:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C]([C][C])[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O;479.2597:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C]C6([C])[C][C][C][C]6[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O 550.340672572 CNP0169804 C33H46N2O5 83.0097:[C4H5O2-2H]+;98.0339:[C4H5NO2-H]+;112.0489:[C6H9O2-H]+;127.0368:[C6H9O3-2H]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;170.09:[C9H13O3]+H+;259.1136:[C15H14NO3+2H]+H+;287.1461:[C17H18NO3+2H]+H+;303.1401:[C17H18NO4+2H]+H+;425.2157:[C25H28NO5+2H]+H+;426.2204:[C25H32NO5]+;465.2455:[C28H35NO5]+;466.2485:[C28H35NO5]+H+;479.2597:[C29H36NO5]+H+ UHFFFAOYSA YUUHBLRWEZLNID 379.16853482405776 83.0097_83.3;98.0339_119.6;112.0489_181.6;127.0368_242.2;141.0525_86.3;142.0592_378.4;170.09_151.4;259.1136_92.3;287.1461_302.7;303.1401_317.9;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 15 30 1224 1224_CNP0169804 0.7242330785140078
0.6987119343677249 InChI=1S/C31H50O8/c1-8-24(33)22(6)30-25(37-30)17-19(3)11-10-12-20(4)29-21(5)13-14-26(38-27(34)9-2)31(7,36)16-15-23(32)18-28(35)39-29/h10-14,19,21-26,29-30,32-33,36H,8-9,15-18H2,1-7H3 1044.0;896.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1044.0;796.0;696.0;696.0;1244.0;1044.0;1044.0;1044.0;696.0;1056.0;972.0;972.0;972.0;1056.0;896.0;1244.0;1144.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C]([C])([C][O])[C]1[C]O1;111.0418:[C]([C])C(=O)O[C][C]=[C];112.0489:[C]([C])C(=O)O[C][C]=[C];127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:[C]([C])C(=O)O[C][C]=[C][C][C];140.0808:[C]([C])C(=O)O[C][C]=[C][C][C];141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C]([C])C(=O)O[C]([C]=[C])[C]([C])[O];156.0751:[C]([C])C(=O)O[C]([C]=[C])[C]([C])[O];170.09:[C]([C])C(=O)O[C]([C]=[C])C([C])([C])[O];171.0614:[C]([C][C][O])C([C])([C]OC([C])=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C]([C])C(=O)O[C]([C]=[C])C([C])([C][C][C][O])[O];215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C][C]=O)[O])[O];244.1306:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C][C]=O)[O])[O];259.1136:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C]C(=O)[O])[O])[O];271.1524:[C]([C])C(=O)O[C]([C]=[C][C]([C])[C][O])C([C])([C][C][C][O])[O];287.1461:[C]1=[C][C]([C])[C]OC([C][C]([C][C]C([C])([C]1O[C]=O)[O])[O])=O;465.2455:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C][O])O1)[O])[O];466.2485:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C][O])O1)[O])[O];479.2597:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1)[O])[O] 550.3505685599999 CNP0138438 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;127.0368:[C6H7O3]+;139.0729:[C8H12O2-H]+;140.0808:[C8H12O2]+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H13O4-2H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H18O4]+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H23O5]+;287.1461:[C14H20O6+2H]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA YDDWNFAREJHFEH 378.8388454573257 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0138438 0.6893544472897412
0.6349287768180916 InChI=1S/C31H50O8/c1-9-18(3)28(36)39-27-22(38-29-26(35)25(34)24(33)20(5)37-29)16-31(8)21(12-10-17(2)14-15-32)19(4)11-13-23(31)30(27,6)7/h9,11,14,20-27,29,32-35H,10,12-13,15-16H2,1-8H3 808.0;460.0;796.0;696.0;1044.0;1044.0;1056.0;1056.0;1056.0;1056.0;1156.0;1492.0;1256.0;1156.0;1256.0;1256.0;696.0;696.0;1256.0;1156.0;796.0 2 83.0097:C([C])(=[C])C(=O)[O];98.0339:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0489:[C]([C])=C([C])C(=O)O[C];139.0729:C([C])(=[C])C(=O)O[C][C]([C])[C];140.0808:C([C])(=[C])C(=O)O[C][C]([C])[C];141.0525:[C]([C])=C([C])C(=O)O[C][C][O];142.0592:[C]([C])=C([C])C(=O)O[C][C][O];155.0683:[C]([C])=C([C])C(=O)O[C][C]([C])[O];156.0751:[C]([C])=C([C])C(=O)O[C][C]([C])[O];171.0614:[C]1([C])[C][C]([C]([C](O1)O[C][C])[O])[O];214.1179:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]O[C][C];243.1213:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C][C]([C])[C])[O])[O])[O];244.1306:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C][C]([C])[C])[O])[O])[O];259.1136:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C]([C]([C])[C])[O])[O])[O])[O];287.1461:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]1[C]([C]([C][C]([C])O1)[O])[O];303.1401:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];331.1743:[C]([C])=C([C])C(=O)O[C]([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C])[C];465.2455:[C]([C]C([C])=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]([C]([C]([C][O])[O])[O])[O])O[C]=O;466.2485:[C]([C]C([C])=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]([C]([C]([C][O])[O])[O])[O])O[C]=O;479.2597:[C]([C][C]=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])O[C]=O 550.3505685599999 CNP0293643 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;139.0729:[C8H11O2]+;140.0808:[C8H11O2]+H+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H11O3]+;156.0751:[C8H11O3]+H+;171.0614:[C8H12O4-H]+;214.1179:[C11H16O4+H]+H+;243.1213:[C12H21O5-2H]+;244.1306:[C12H21O5-H]+;259.1136:[C12H21O6-2H]+;287.1461:[C14H20O6+2H]+H+;303.1401:[C14H22O7]+H+;331.1743:[C16H26O7]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H40O8-H]+ UHFFFAOYSA ABAMJPLUWDIGKU 344.2558698744172 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;171.0614_131.7;214.1179_81.7;243.1213_181.6;244.1306_84.8;259.1136_92.3;287.1461_302.7;303.1401_317.9;331.1743_127.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 21 30 1224 1224_CNP0293643 0.6752601991194765
0.6282213101438979 InChI=1S/C31H50O8/c1-16(2)17(3)25(35)27-30(6,36)26-24(39-27)15-31(37)19-12-21(33)20-13-22(34)23(38-11-7-10-32)14-28(20,4)18(19)8-9-29(26,31)5/h12,16-18,20,22-27,32,34-37H,7-11,13-15H2,1-6H3 1392.0;1144.0;1244.0;1144.0;1244.0;1056.0;1056.0;1244.0;1144.0;1056.0;1056.0;1044.0;1492.0;1044.0;1044.0;696.0;696.0;796.0;348.0 2 83.0097:[C](=[C][C]=O)[C][O];98.0339:[C]1[C]O[C]C1([C])[O];111.0418:[C]1([C])[C]C([C])([C]O1)[O];112.0489:[C]1([C])[C]C([C])([C]O1)[O];127.0368:[C]1[C]O[C]([C][O])C1([C])[O];139.0729:[C]1([C][C]([C][C][C]1[C])[O])[C]=O;140.0808:[C]1([C][C]([C][C][C]1[C])[O])[C]=O;141.0525:[C]1([C])[C]C([C])([C]([C][O])O1)[O];142.0592:[C]1([C])[C]C([C])([C]([C][O])O1)[O];155.0683:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.09:[C]1([C][C]([C]([C][C]1[C])O[C])[O])[C]=O;186.0862:[C]([C][C]O[C]([C])[C]([C][C][C]=O)[O])[O];199.0934:[C]12[C][C]([C]([C])[C]1C([C])([C]([C][O])O2)[O])[O];200.1018:[C]12[C][C]([C]([C])[C]1C([C])([C]([C][O])O2)[O])[O];214.1179:[C]([C][C]O[C]1[C][C]([C])[C]([C][C]1[O])[C]=O)[O];465.2455:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O];466.2485:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O];479.2597:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O] 550.3505685599998 CNP0206524 C31H50O8 83.0097:[C4H2O2]+H+;98.0339:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H9O2-H]+;127.0368:[C6H9O3-2H]+;139.0729:[C8H11O2]+;140.0808:[C8H11O2]+H+;141.0525:[C7H11O3-2H]+;142.0592:[C7H11O3-H]+;155.0683:[C8H11O3]+;156.0751:[C8H11O3]+H+;170.09:[C9H13O3]+H+;186.0862:[C9H15O4-H]+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H18O4]+;465.2455:[C25H36O8]+H+;466.2485:[C25H36O8+H]+H+;479.2597:[C26H39O8]+ UHFFFAOYSA VFOQTLPPRPEAGN 340.6191079904307 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 19 30 1224 1224_CNP0206524 0.6715766689051502
0.4663004217231087 InChI=1S/C31H50O8/c1-30(2)23-19-31(21(20-33)15-16-26(30)31)27(18-22(23)29(37)38)39-28(36)14-10-5-3-4-8-12-24(34)25(35)13-9-6-7-11-17-32/h18,20-21,23-27,32,34-35H,3-17,19H2,1-2H3,(H,37,38) 1056.0;908.0;1244.0;908.0;1244.0;908.0;908.0;1144.0;1244.0;1144.0;908.0;908.0;1144.0;1592.0;1492.0;1492.0 2 83.0097:[C](=[C][C])C(=O)[O];98.0339:[C]([C])[C][C]C(=O)[O];111.0418:[C]([C])[C][C]C(=O)O[C];112.0489:[C][C][C][C][C]C(=O)[O];139.0729:[C]([C][C][C][C]C(=O)O[C])[C];140.0808:[C]([C][C][C][C]C(=O)[O])[C][C];170.09:[C]([C][C][C][C]C(=O)[O])[C][C][C][O];171.0614:[C]([C])[C]C(=O)O[C][C]=[C]C(=O)[O];186.0862:[C]([C])[C][C]C(=O)O[C][C]=[C]C(=O)[O];199.0934:[C][C][C][C][C]C(=O)O[C][C]=[C]C(=O)[O];200.1018:[C]([C][C][C][C]C(=O)[O])[C][C][C]([C][O])[O];214.1179:[C]([C][C][C][C]C(=O)[O])[C][C][C]([C]([C])[O])[O];287.1461:[C]([C][C][C][C]C(=O)O[C][C]=[C]C(=O)[O])[C][C][C]([C][O])[O];465.2455:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C][C]1[C][C]=O)C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O];466.2485:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C][C]1[C][C]=O)C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O];479.2597:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C]C1([C][C]=O)[C])C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O] 550.3505685599998 CNP0300177 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H10O2-2H]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H14O2-2H]+;170.09:[C9H16O3-2H]+;171.0614:[C8H9O4+H]+H+;186.0862:[C9H11O4+2H]+H+;199.0934:[C10H13O4+H]+H+;200.1018:[C10H18O4-2H]+;214.1179:[C11H20O4-2H]+;287.1461:[C14H21O6+H]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H40O8-H]+ UHFFFAOYSA XKNBGOSVAIKPEF 252.82624313795685 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 16 30 1224 1224_CNP0300177 0.5956695506694453
0.4520990985200848 InChI=1S/C31H50O8/c1-19(16-20(2)17-23(5)29(36)24(6)32)10-9-11-21(3)30-22(4)12-13-27(38-25(7)33)31(8,37)15-14-26(34)18-28(35)39-30/h9-13,17,19-20,22,24,26-27,29-30,32,34,36-37H,14-16,18H2,1-8H3 1044.0;696.0;1044.0;1044.0;1044.0;1044.0;896.0;796.0;696.0;796.0;696.0;696.0;1244.0;1044.0;796.0;696.0;696.0;808.0;708.0;808.0;708.0;708.0;708.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:C([C])(=[C])[C]OC([C])=O;112.0489:C([C])(=[C])[C]OC([C])=O;127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:C([C])(=[C])[C]([C][C])OC([C])=O;140.0808:[C]([C])[C]=C([C])[C]([C]([C])[O])[O];141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;170.09:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;171.0614:[C]([C][C]([C])[O])C([C])([C]O[C]=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C](=[C])[C](C([C])([C][C][C]([C])[O])[O])OC([C])=O;215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C](=[C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;244.1306:[C](=[C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;259.1136:[C](=[C])[C](C([C])([C][C][C]([C]C(=O)[O])[O])[O])OC([C])=O;271.1524:[C](=[C][C][C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;287.1461:[C](=[C][C][C])[C](C([C])([C][C][C]([C]C(=O)[O])[O])[O])OC([C])=O;479.2597:[C](=[C][C]=C([C])[C]OC([C][C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C][C][C]([C])[C]=C([C])[C]([C]([C])[O])[O] 550.3505685599999 CNP0192053 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H13O4-2H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H18O4]+;215.0893:[C10H16O5-H]+;243.1213:[C12H18O5]+H+;244.1306:[C12H18O5+H]+H+;259.1136:[C12H18O6]+H+;271.1524:[C14H22O5]+H+;287.1461:[C14H22O6]+H+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA JEDVDAWSTSGEKI 245.12634190316777 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;479.2597_93.8 24 30 1224 1224_CNP0192053 0.591846355212563
0.2506777758362078 InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h6,16,22-27,36H,7-15,17-19H2,1-5H3/q+1 1224.0;1932.0;1889.0;1889.0;1224.0;908.0;1516.0;1416.0;1056.0;1516.0;1056.0;796.0;1392.0 2 83.0097:c1([c])[c]O[C]O1;98.0339:[c]([C])[c][c]O[C][O];111.0418:[C][C][c][c][c]O[C][O];112.0489:[C][C][c][c][c]O[C][O];127.0368:c1([c])c([c]O[C])O[C]O1;215.0893:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;243.1213:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];244.1306:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];259.1136:[C]1[C]c2[c]c3c([c]c2[C]([C]C([C])=O)[N+]1([C])[C])O[C]O3;271.1524:[C]([C])[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;287.1461:[C]([C])[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;303.1401:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C][C])=O)[N+]1([C])[C])O[C])O[C]O3;331.1743:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C][C])=O)[N+]1([C])[C])O[C])O[C]O3 550.35270005609 CNP0180660 C34H48NO5+ 83.0097:[C4H3O2]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H6O3]+H+;215.0893:[C13H15NO2-2H]+;243.1213:[C15H18NO2-H]+;244.1306:[C15H18NO2]+;259.1136:[C15H16NO3]+H+;271.1524:[C17H22NO2-H]+;287.1461:[C17H20NO3]+H+;303.1401:[C17H22NO4-H]+;331.1743:[C19H25NO4]+ UHFFFAOYSA ZZXJOMSIUOUAHV 135.9164979277703 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;303.1401_317.9;331.1743_127.1 13 30 1224 1224_CNP0180660 0.5736072789275359
0.2474291963086552 InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h9,16,21-25,27,36H,6-8,10-15,17-19H2,1-5H3/q+1 1224.0;1932.0;1889.0;1889.0;1224.0;908.0;1680.0;1680.0;1268.0;1416.0;1256.0;696.0;1492.0 2 83.0097:c1([c])[c]O[C]O1;98.0339:[c]([C])[c][c]O[C][O];111.0418:[C][C][c][c][c]O[C][O];112.0489:[C][C][c][c][c]O[C][O];127.0368:c1([c])c([c]O[C])O[C]O1;215.0893:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;243.1213:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];244.1306:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];259.1136:[C]1[C]c2[c][c]c(c(c2[C]([C][C]=O)[N+]1([C])[C])O[C])O[C];271.1524:[C]([C])=[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;287.1461:[C]([C])=[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;303.1401:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]=[C])=O)[N+]1([C])[C])O[C])O[C]O3;331.1743:[C]1[C]c2[c]c3c(c(c2[C]([C]C(C(=[C])[C][C])=O)[N+]1([C])[C])O[C])O[C]O3 550.3527000560899 CNP0371875 C34H48NO5+ 83.0097:[C4H3O2]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H6O3]+H+;215.0893:[C13H15NO2-2H]+;243.1213:[C15H17NO2]+;244.1306:[C15H17NO2]+H+;259.1136:[C15H19NO3-2H]+;271.1524:[C17H20NO2]+H+;287.1461:[C17H18NO3+2H]+H+;303.1401:[C17H20NO4]+H+;331.1743:[C19H23NO4+H]+H+ UHFFFAOYSA CDHUCXPFLWLMDT 134.15513096513502 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;303.1401_317.9;331.1743_127.1 13 30 1224 1224_CNP0371875 0.5759098701155573
0.1791598001458604 InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3 1268.0;896.0;1156.0;1244.0;1408.0;1144.0;1508.0;1308.0;1244.0;1244.0;696.0;1144.0 2 83.0097:[C]([C])[C]([C][O])[O];98.0339:[C]([C][C])C(=O)O[C];111.0418:[C]([C][C][C])C(=O)O[C];112.0489:[C]([C][C][C])C(=O)O[C];139.0729:[C][C][C][C][C][C]C(=O)O[C];140.0808:[C][C][C][C][C][C]C(=O)O[C];215.0893:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.1213:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];244.1306:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];259.1136:[C]1[C][C]([C][C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.1524:[C][C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];287.1461:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 550.3505685599999 CNP0323365 C31H50O8 83.0097:[C4H5O2-2H]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H9O2-H]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H13O2-H]+;215.0893:[C10H16O5-H]+;243.1213:[C12H17O5+H]+H+;244.1306:[C12H17O5+2H]+H+;259.1136:[C12H18O6]+H+;271.1524:[C14H20O5+2H]+H+;287.1461:[C14H22O6]+H+ UHFFFAOYSA WAQCRPPEESZBBB 97.13973456177187 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7 12 30 1224 1224_CNP0323365 0.4902712956818763
1.0 InChI=1S/C35H50N2O6/c1-21(2)30-12-9-24-7-6-8-27(16-28(30)15-24)33(43-23(4)39)19-29(42-22(3)38)11-10-25-17-34(41-5)32(40)20-31(25)26-13-14-37-35(36)18-26/h13-14,17-18,20-21,24,27-30,33,40H,6-12,15-16,19H2,1-5H3,(H2,36,37)/p+1 1244.0;1572.0;1144.0;1772.0;1772.0;796.0;1672.0;708.0;696.0;708.0;808.0;808.0;708.0;348.0;448.0;708.0;796.0;808.0;348.0;1572.0;1256.0;1349.0;1144.0;796.0 2 111.0415:[C]([C])[C][C]OC([C])=O;133.086:[c]1[c]c([c]c(=[N+])n1)-[c][c][C];140.0804:[C]([C])[C]([C])[C]([C])OC([C])=O;142.0598:[c]1[c]c([c]c(=[N+])n1)-c([c])[c][c];156.076:[c]1[c]c([c]c(=[N+])n1)-c([c])c([C])[c];171.0638:C([C])(=O)O[C]([C])[C][C]OC([C])=O;184.1062:[C]([C][c][c][c]O[C])[C]([C])OC([C])=O;185.0802:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c][c]2)[O];186.085:[C]([C])[C]([C][C]OC([C])=O)OC([C])=O;199.0944:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c]c2[C])[O];200.1013:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c]c2[C])[O];214.1185:[c]1[c]c([c]c(=[N+])n1)-c2[c][c]c([c]c2[C])O[C];227.1265:[C][C]c1[c]c([c][c]c1-c2[c][c]nc([c]2)=[N+])O[C];230.1123:[c]1[c]c([c]c(=[N+])n1)-c2[c]c(c([c]c2[C])O[C])[O];243.1203:[C][C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C];271.1521:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C][C];303.1411:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]O[C]=O;321.2429:[C]1[C][C][C]([C][C]2[C][C]1[C][C][C]2[C]([C])[C])[C]([C][C]([C])[O])OC([C])=O;331.1739:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]([C])OC([C])=O;347.1677:[C]([C][c]c([c][c][O])-c1[c][c]nc([c]1)=[N+])[C]([C][C]OC([C])=O)OC([C])=O;375.1994:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]([C][C]([C])OC([C])=O)[O];469.2426:[C]1[C][C][C]([C][C][C][C]1)[C]([C][C]([C][C]c2[c]c(c([c]c2-c([c][c])[c])[O])O[C])OC([C])=O)OC([C])=O;509.2714:[C]1[C][C][C]([C][C][C][C]1[C])[C]([C][C]([C][C]c2[c]c(c([c]c2-c3[c][c]nc([c]3)=[N+])[O])O[C])O[C]=O)OC([C])=O;510.2777:[C]1[C][C][C]([C][C][C][C]1)[C]([C][C]([C][C]c2[c]c(c([c]c2-c3[c][c]nc([c]3)=[N+])[O])O[C])OC([C])=O)OC([C])=O 595.3741637720899 CNP0101653 C35H51N2O6+ 111.0415:[C6H9O2-2H]+;133.086:[C8H8N2]+H+;140.0804:[C8H13O2-H]+;142.0598:[C9H8N2-2H]+;156.076:[C10H10N2-2H]+;171.0638:[C8H12O4-H]+;184.1062:[C10H14O3+H]+H+;185.0802:[C11H8N2O]+H+;186.085:[C9H14O4]+;199.0944:[C12H10N2O]+H+;200.1013:[C12H10N2O+H]+H+;214.1185:[C13H12N2O+H]+H+;227.1265:[C14H14N2O]+H+;230.1123:[C13H14N2O2]+;243.1203:[C14H16N2O2-H]+;271.1521:[C16H19N2O2]+;303.1411:[C16H17N2O4+H]+H+;321.2429:[C20H34O3-H]+;331.1739:[C18H22N2O4]+H+;347.1677:[C18H22N2O5]+H+;375.1994:[C20H24N2O5+2H]+H+;469.2426:[C28H36O6]+H+;509.2714:[C29H38N2O6-H]+;510.2777:[C29H39N2O6-H]+ UHFFFAOYSA TZTMBPHEOFBDPY 534.1896937528445 111.0415_240.4;133.086_140.5;140.0804_193.6;142.0598_530.7;156.076_437.1;171.0638_343.4;184.1062_343.4;185.0802_131.1;186.085_405.8;199.0944_374.6;200.1013_561.9;214.1185_343.4;227.1265_181.1;230.1123_499.5;243.1203_749.3;271.1521_159.2;303.1411_190.4;321.2429_137.4;331.1739_405.8;347.1677_168.6;375.1994_218.5;469.2426_259.1;509.2714_999.0;510.2777_227.9 24 27 1230 1230_CNP0101653 1.0
0.6023067684295015 InChI=1S/C33H49N5O5/c1-21-14-22-6-5-10-37-30(35-3)38-12-9-23(17-36-11-13-39)33(19-38)26(22)16-27-28(29(40)41)31(42,18-32(21,27)33)20-43-25-8-4-7-24(15-25)34-2/h9,12,21-26,34,36,39,42H,4,7-8,10-11,13-20H2,1-3H3,(H,35,37)(H,40,41) 1449.0;1001.0;1656.0;1592.0;1656.0;1656.0;1365.0;1465.0;1265.0;1060.0;665.0;796.0;696.0 2 133.086:C(#C[C][N][C]=N[C])[C]([C])[C];140.0804:[C]1[C][C][C]([C][C]1)O[C][C][O];171.0638:[C]([C])[C]([C])O[C][C]([C]C(=O)[O])[O];174.1564:[C]([C])([C][C]([C])O[C][C]([C])[O])[N][C];185.0802:[C]([C])[C]([C])O[C]C([C])([C]C(=O)[O])[O];186.085:[C]([C])[C]([C])O[C]C([C])([C]C(=O)[O])[O];199.0944:[C]1[C][C][C]([C][C]1)O[C][C]([C]C(=O)[O])[O];200.1013:[C]1[C][C][C]([C][C]1)O[C][C]([C]C(=O)[O])[O];214.1185:[C]1[C][C][C]([C][C]1[N])O[C][C]([C]C(=O)[O])[O];227.1265:[C]1[C][C][C]([C][C]1[N][C])O[C][C]([C]C(=O)[O])[O];469.2426:C1#C[C][N]C(=[N])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C][O])[O];509.2714:C1#C[C][N]C(=N[C])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C]O[C][C])[O];510.2777:C1#C[C][N]C(=N[C])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C]O[C][C])[O] 595.3733696679999 CNP0386366 C33H49N5O5 133.086:[C8H10N2-H]+;140.0804:[C8H12O2]+;171.0638:[C8H11O4]+;174.1564:[C9H17NO2+2H]+H+;185.0802:[C9H13O4]+;186.085:[C9H13O4]+H+;199.0944:[C10H13O4+H]+H+;200.1013:[C10H13O4+2H]+H+;214.1185:[C10H15NO4]+H+;227.1265:[C11H18NO4-H]+;469.2426:[C25H32N4O5]+H+;509.2714:[C28H38N4O5-H]+;510.2777:[C28H38N4O5]+ UHFFFAOYSA VFGBFXXYUWOYEM 321.7460681726208 133.086_140.5;140.0804_193.6;171.0638_343.4;174.1564_128.0;185.0802_131.1;186.085_405.8;199.0944_374.6;200.1013_561.9;214.1185_343.4;227.1265_181.1;469.2426_259.1;509.2714_999.0;510.2777_227.9 13 27 1230 1230_CNP0386366 0.7708313381659754
0.5318270627148427 InChI=1S/C31H53N3O8/c1-21(36)8-10-24(7-6-16-35)27(41-22(2)37)18-29(42-30(39)25(33-4)20-32-3)31(12-14-34-15-13-31)19-23-9-11-26(38)28(17-23)40-5/h9,11,17,21,24-25,27,29,32-36,38H,6-8,10,12-16,18-20H2,1-5H3 908.0;460.0;896.0;853.0;896.0;808.0;896.0;1001.0;1001.0;908.0;896.0;896.0 2 111.0415:[c]1[c][c][c]c(c1[O])[O];133.086:[C]([C][N][C])(C(=O)[O])[N][C];142.0598:[C]([C][C][O])[C][C]OC([C])=O;156.076:[C]([C][C][O])[C]([C])[C]OC([C])=O;174.1564:[C]([C][C][O])[C]([C][C][C]([C])[O])[C][C];184.1062:[C]([C][C]([C])[O])[C]([C])[C]([C])OC([C])=O;186.085:[c]1[c]c([c][c]c1[O])[C][C]2[C][C][N][C][C]2;200.1013:[C]([C][C][O])[C]([C][C][C][O])[C]OC([C])=O;214.1185:[C]([C][C][O])[C]([C][C][C][O])[C]([C])OC([C])=O;331.1739:[c]1[c]c([c]c(c1[O])O[C])[C]C2([C][C][N][C][C]2)[C]OC([C]([C])[N][C])=O;509.2714:[C]([C][C][O])[C]([C][C][C]([C])[O])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C]([C][N])[N][C])=O)OC([C])=O;510.2777:[C]([C][C][O])[C]([C][C][C]([C])[O])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C]([C][N])[N][C])=O)OC([C])=O 595.3832656559999 CNP0115374 C31H53N3O8 111.0415:[C6H4O2+2H]+H+;133.086:[C5H11N2O2+H]+H+;142.0598:[C7H12O3-2H]+;156.076:[C8H14O3-2H]+;174.1564:[C10H20O2+H]+H+;184.1062:[C10H18O3-2H]+;186.085:[C12H14NO-2H]+;200.1013:[C10H18O4-2H]+;214.1185:[C11H20O4-2H]+;331.1739:[C18H25N2O4-2H]+;509.2714:[C26H41N2O8]+;510.2777:[C26H41N2O8]+H+ UHFFFAOYSA SDVONDFVVLBRLH 284.0965357611166 111.0415_240.4;133.086_140.5;142.0598_530.7;156.076_437.1;174.1564_128.0;184.1062_343.4;186.085_405.8;200.1013_561.9;214.1185_343.4;331.1739_405.8;509.2714_999.0;510.2777_227.9 12 27 1230 1230_CNP0115374 0.8062933094447594
1.0 InChI=1S/C40H53N3O4/c1-27-15-28(2)17-30(16-27)18-34-20-31(26-43-39(34)41)19-33-21-37(46)38(47-5)22-32(33)10-11-36(45)23-35(44)9-8-14-40(12-6-7-13-40)24-29(3)25-42-4/h10-11,15-17,20-22,26,29,42,46H,6-9,12-14,18-19,23-25H2,1-5H3,(H2,41,43) 448.0;696.0;1772.0;1630.0;1530.0;1529.0;1529.0;1572.0;2548.0;2448.0;2448.0;2548.0;1573.0;696.0;796.0;896.0;896.0;1672.0;653.0;448.0;348.0;348.0 2 107.0845:c1([C])[c]c([C])[c][c][c]1;111.0422:[C](=[C])C([C]C([C])=O)=O;142.0601:c([c])([c])[C]c1[c][c][c]nc1[N];155.067:c1([C])[c]c([C])[c]c([c]1)[C][c][c][n];157.0808:c1([C])[c]c([C])[c]c([c]1)[C][c][c][n];170.0907:c1([C])[c]c([C])[c]c([c]1)[C][c][c]n[c];183.1002:c1([C])[c]c([C])[c]c([c]1)[C]c([c])[c]n[c];184.1068:[c]1[c]c([C])[c]c([c]1)[C]c([c])c([N])n[c];185.0775:[c][C]c1[c]c([C][c][c][c][O])[c]nc1[N];199.0936:[c]([c])[C]c1[c]c([C][c][c][c][O])[c]nc1[N];200.1017:[c]([c])[C]c1[c]c([C][c][c][c][O])[c]nc1[N];214.1148:c([c])([c])[C]c1[c]c([C][c][c][c][O])[c]nc1[N];215.0885:[C]=[C]c1[c]c(c([c]c1[C]c([c])[c][n])[O])O[C];243.1237:c1([C]c2[c]c(c([c][c]2)O[C])[O])[c]c([C])c([N])n[c]1;244.128:c1([C]c2[c]c(c([c][c]2)O[C])[O])[c]c([C])c([N])n[c]1;257.1374:[C]=[C]c1[c]c(c([c]c1[C]c2[c][c]c([N])n[c]2)[O])O[C];271.151:[C]=[C]c1[c]c(c([c]c1[C]c2[c]c([C])c([N])n[c]2)[O])O[C];287.1493:[C]=[C][c]c([C]c1[c]c([C]c2[c]c([C])[c]c([C])[c]2)c([N])n[c]1)[c];331.1716:c1([C])[c]c([C])[c]c([c]1)[C]c2[c]c([C]c3[c]c(c([c][c]3)O[C])[O])[c]n[c]2;375.1969:[C]=[C]c1[c]c(c([c]c1[C]c2[c]c([C]c3[c]c([C])[c]c([C])[c]3)c([N])n[c]2)[O])O[C];553.3029:[C]1[C][C][C]([C]1)[C][C][C]C([C]C([C]=[C]c2[c]c(c([c]c2[C]c3[c]c([C]c4[c]c([C])[c]c([C])[c]4)c([N])n[c]3)[O])O[C])=O)=O;554.3005:[C]1[C][C][C]([C]1)[C][C][C]C([C]C([C]=[C]c2[c]c(c([c]c2[C]c3[c]c([C]c4[c]c([C])[c]c([C])[c]4)c([N])n[c]3)[O])O[C])=O)=O 639.403607176 CNP0006592 C40H53N3O4 107.0845:[C8H9+H]+H+;111.0422:[C6H6O2]+H+;142.0601:[C9H8N2-2H]+;155.067:[C11H10N-H]+;157.0808:[C11H10N]+H+;170.0907:[C12H11N]+H+;183.1002:[C13H12N]+H+;184.1068:[C12H12N2]+;185.0775:[C11H10N2O-H]+;199.0936:[C12H11N2O]+;200.1017:[C12H11N2O]+H+;214.1148:[C13H12N2O+H]+H+;215.0885:[C13H12NO2]+H+;243.1237:[C14H14N2O2]+H+;244.128:[C14H14N2O2+H]+H+;257.1374:[C15H14N2O2+2H]+H+;271.151:[C16H16N2O2+2H]+H+;287.1493:[C20H20N2-H]+;331.1716:[C22H20NO2]+H+;375.1969:[C24H25N2O2+H]+H+;553.3029:[C35H41N2O4]+;554.3005:[C35H41N2O4]+H+ UHFFFAOYSA LZTUXOHRBPRKLZ 574.1440311544818 107.0845_326.3;111.0422_306.4;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 22 27 1237 1237_CNP0006592 1.0
0.8159979714841554 InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3 1201.0;958.0;958.0;753.0;653.0;958.0;1001.0;710.0;610.0;1001.0;1001.0;1068.0;1025.0;1013.0;1013.0;1113.0;708.0;970.0;1113.0;1508.0;653.0;653.0 2 111.0422:[C]([C])[C]OC([C][C])=O;141.0522:[C]([C])[C]([C]=O)OC([C][C])=O;142.0601:[C]([C])[C]([C]=O)OC([C][C])=O;155.067:[C]([C])[C][C][C][C]([C]=O)O[C]=O;157.0808:[C]([C])[C][C][C][C]([C]=O)O[C]=O;170.0907:[C]([C])[C][C][C]([C]=O)OC([C][C])=O;171.0635:[C]([C])(C(=O)O[C][C]=O)N([C])[C]=O;183.1002:[C]([C])[C][C][C][C]([C]=O)OC([C][C])=O;184.1068:[C]([C])[C][C][C][C]([C]=O)OC([C][C])=O;185.0775:[C]([C])(C(=O)O[C]([C])[C]=O)N([C])[C]=O;199.0936:[C]([C])[C]([C]=O)OC([C]([C])N([C])[C]=O)=O;200.1017:[C]([C])[C][C](C(N([C])[C]([C])C(=O)[O])=O)[O];214.1148:[C]([C])[C][C][C][C](C([N][C]([C])C(=O)[O])=O)[O];215.0885:[C]([C])C(=O)O[C]C(N([C])[C]([C])C(=O)[O])=O;243.1237:[C]([C])[C](C(N([C])[C]([C])C(=O)[O])=O)OC([C][C])=O;244.128:[C]([C])[C](C(N([C])[C]([C])C(=O)[O])=O)OC([C][C])=O;257.1374:[C]([C])[C][C][C][C](C(N([C])[C]([C])C(=O)[O])=O)O[C]=O;271.151:[C]([C])[C][C][C][C](C([N][C]([C])C(=O)[O])=O)OC([C][C])=O;287.1493:[C]([C])[C][C](C(N([C])[C]([C])C(=O)[O])=O)OC([C]([C])[N][C])=O;311.2551:[C]([C])[C][C][C][C]([C])OC([C]([C])N([C])C([C][C][C][C][C][C])=O)=O;553.3029:[C]([C])[C][C][C][C]1C(N([C])[C]([C])C(=O)O[C]C([N][C]([C])C(=O)O[C]([C][C][C][C][C])C(N([C])[C]([C])C(=O)O1)=O)=O)=O;554.3005:[C]([C])[C][C][C][C]1C(N([C])[C]([C])C(=O)O[C]C([N][C]([C])C(=O)O[C]([C][C][C][C][C])C(N([C])[C]([C])C(=O)O1)=O)=O)=O 639.409480404 CNP0163223 C33H57N3O9 111.0422:[C6H9O2-2H]+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;155.067:[C8H12O3-H]+;157.0808:[C8H12O3]+H+;170.0907:[C9H13O3]+H+;171.0635:[C7H8NO4]+H+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C8H10NO4]+H+;199.0936:[C9H12NO4]+H+;200.1017:[C9H14NO4]+;214.1148:[C10H16NO4]+;215.0885:[C9H12NO5]+H+;243.1237:[C11H16NO5]+H+;244.128:[C11H16NO5+H]+H+;257.1374:[C12H19NO5]+;271.151:[C13H20NO5]+H+;287.1493:[C13H21N2O5+H]+H+;311.2551:[C18H31NO3+H]+H+;553.3029:[C27H43N3O9]+;554.3005:[C27H43N3O9]+H+ UHFFFAOYSA IAASOIULJHHJRF 468.50036476179287 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;311.2551_306.4;553.3029_999.0;554.3005_412.9 22 27 1237 1237_CNP0163223 0.902133522852777
0.8021318952443985 InChI=1S/C34H57NO10/c1-10-28-22(6)32-34(7,45-32)12-11-26(38)18(2)13-23(16-24(37)14-19(3)36)31(21(5)27(39)17-29(40)43-28)44-33-30(41)25(35(8)9)15-20(4)42-33/h11-12,18,20-25,27-28,30-33,37,39,41H,10,13-17H2,1-9H3 696.0;1044.0;1044.0;1044.0;796.0;696.0;1504.0;796.0;696.0;1044.0;1044.0;1044.0;696.0;1504.0;1013.0;1013.0;1001.0;1001.0;1113.0;1168.0;1113.0;1001.0;1001.0 2 111.0422:[C](=[C][C]=O)C1([C])[C]O1;141.0522:[C]([C])([C]O[C]=O)[C]1[C]([C])O1;142.0601:[C]([C])([C]O[C]=O)[C]1[C]([C])O1;155.067:[C]([C])([C]([C])O[C]=O)[C]1[C]([C])O1;157.0808:[C]([C])[C]([C][C])OC([C][C][O])=O;170.0907:[C]([C])[C]([C]([C])[C]1[C]([C])O1)O[C]=O;171.0635:C([C])([C][C]([C][C][C]O[C][O])[O])=O;183.1002:[C]([C])([C][C][C][C]([C]C([C])=O)[O])[C]=O;184.1068:[C]([C])([C][C][C][C]([C]C([C])=O)[O])[C]=O;185.0775:[C]([C])([C]OC([C][C][O])=O)[C]1[C]([C])O1;199.0936:[C]([C])([C]([C])OC([C][C][O])=O)[C]1[C]([C])O1;200.1017:[C]([C])([C]([C])OC([C][C][O])=O)[C]1[C]([C])O1;214.1148:[C]([C])[C]([C]([C])[C]1[C]([C])O1)OC([C][C][O])=O;215.0885:[C]([C])O[C]([C][O])O[C][C]([C])[C]([C][C]=O)[O];243.1237:[C]1([C])[C][C][C]([C](O1)O[C][C]([C])[C]([C][C]=O)[O])[O];244.128:[C]1([C])[C][C][C]([C](O1)O[C][C]([C])[C]([C][C]=O)[O])[O];257.1374:C([C])([C][C]([C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])[O])=O;271.151:C([C])([C][C]([C][C]([C])[C]O[C]1[C]([C][C][C]([C])O1)[O])[O])=O;287.1493:[C]1([C])[C][C]([C]([C](O1)O[C][C]([C])[C]([C]C(=O)[O])[O])[O])[N][C];331.1716:[C]([C])([C][C]([C][C]([C]C([C])=O)[O])[C]([C]([C])[C]([C]C(=O)[O])[O])[O])[C]=O;375.1969:C([C])([C][C]([C][C][C]([C]([C])[C]([C]C(=O)[O])[O])O[C]1[C]([C][C][C]([C])O1)[O])[O])=O;553.3029:[C]([C])[C]([C]([C])[C]1C([C])([C]=[C][C]=O)O1)OC([C][C]([C]([C])[C]([C][C][C]([C]C([C])=O)[O])O[C]2[C]([C][C][C]([C])O2)[O])[O])=O;554.3005:[C]([C])[C]([C]([C])[C]1C([C])([C]=[C][C]=O)O1)OC([C][C]([C]([C])[C]([C][C][C]([C]C([C])=O)[O])O[C]2[C]([C][C][C]([C])O2)[O])[O])=O 639.3982470239999 CNP0238875 C34H57NO10 111.0422:[C6H6O2]+H+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;155.067:[C8H11O3]+;157.0808:[C8H14O3-H]+;170.0907:[C9H14O3]+;171.0635:[C8H12O4-H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C9H13O4]+;199.0936:[C10H15O4]+;200.1017:[C10H15O4]+H+;214.1148:[C11H18O4]+;215.0885:[C10H16O5-H]+;243.1237:[C12H19O5]+;244.128:[C12H19O5]+H+;257.1374:[C13H21O5]+;271.151:[C14H23O5]+;287.1493:[C13H22NO6-H]+;331.1716:[C16H25O7+H]+H+;375.1969:[C18H29O8+H]+H+;553.3029:[C29H45O10]+;554.3005:[C29H45O10]+H+ UHFFFAOYSA FIKKAXKYMNJIBE 460.5392398532035 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 23 27 1237 1237_CNP0238875 0.8922252535542435
0.8007115290783151 InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3 796.0;1044.0;1044.0;808.0;708.0;696.0;808.0;796.0;696.0;796.0;1001.0;1001.0;696.0;1628.0;1056.0;1056.0;1001.0;696.0;1404.0;1056.0;1604.0;1001.0;1001.0 2 111.0422:[C](=[C][C][O])C1([C])[C]O1;141.0522:[C]([C])([C]O[C]=O)[C]1[C]([C])O1;142.0601:[C]([C])([C]O[C]=O)[C]1[C]([C])O1;155.067:[C]([C])C(=O)O[C]([C][C]=O)[C][C];157.0808:[C]([C])C(=O)O[C]([C][C]=O)[C][C];170.0907:[C]([C])[C]([C]([C])[C]1[C]([C])O1)O[C]=O;171.0635:[C]([C])C(=O)O[C]([C]C(=O)[O])[C][C];183.1002:[C]([C])[C]([C]([C])[C]1[C]([C])O1)OC([C])=O;184.1068:[C]([C])[C]([C]([C])[C]1[C]([C])O1)OC([C])=O;185.0775:[C]([C])[C]OC([C][C]OC([C][C])=O)=O;199.0936:[C]([C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])=O;200.1017:[C]([C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])=O;214.1148:[C]([C])[C]OC([C][C]([C][C])OC([C][C])=O)=O;227.2016:[C]([C])[C]([C]([C])[C][C]([C])[C]=[C][C]([C]([C])[C])[O])[O];243.1237:[C]([C])[C]OC([C][C]([C]([C])[C][O])OC([C][C])=O)=O;244.128:[C]([C])[C]OC([C][C]([C]([C])[C][O])OC([C][C])=O)=O;257.1374:[C]([C])C(=O)O[C][C]([C])[C]O[C]1[C]([C][C][C]([C])O1)[O];271.151:[C]([C])[C]([C]([C])[C]1[C]([C])O1)OC([C][C]OC([C][C])=O)=O;287.1493:[C]([C])C(=O)O[C]([C])[C]([C])[C]([C]([C][C]=O)[C])O[C]([C][O])[O];331.1716:[C]1([C])[C][C]([C]([C](O1)O[C][C]([C])[C]([C]C(=O)[O])O[C]=O)[O])N([C])[C];375.1969:[C]([C])[C]OC([C][C]([C]([C])[C]([C]([C][C]=O)[C])O[C]([C][O])[O])OC([C][C])=O)=O;553.3029:[C]([C])[C]([C]([C])[C]1C([C])([C]=[C][C][O])O1)OC([C][C]([C]([C])[C]([C][C][C]=O)O[C]2[C]([C][C][C]([C])O2)[O])OC([C][C])=O)=O;554.3005:[C]([C])[C]([C]([C])[C]1C([C])([C]=[C][C][O])O1)OC([C][C]([C]([C])[C]([C][C][C]=O)O[C]2[C]([C][C][C]([C])O2)[O])OC([C][C])=O)=O 639.3982470239999 CNP0324544 C34H57NO10 111.0422:[C6H8O2-H]+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;155.067:[C8H12O3-H]+;157.0808:[C8H12O3]+H+;170.0907:[C9H14O3]+;171.0635:[C8H12O4-H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C9H14O4-H]+;199.0936:[C10H15O4]+;200.1017:[C10H15O4]+H+;214.1148:[C11H18O4]+;227.2016:[C14H24O2+2H]+H+;243.1237:[C12H19O5]+;244.128:[C12H19O5]+H+;257.1374:[C13H21O5]+;271.151:[C14H22O5]+H+;287.1493:[C14H22O6]+H+;331.1716:[C15H24NO7]+H+;375.1969:[C18H28O8+2H]+H+;553.3029:[C29H45O10]+;554.3005:[C29H45O10]+H+ UHFFFAOYSA PATRMFJXIHXWJG 459.7237450968929 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;227.2016_386.3;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 23 27 1237 1237_CNP0324544 0.8918873105641153
0.7575558062916105 InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39) 1201.0;1156.0;753.0;1058.0;708.0;958.0;1168.0;1366.0;1266.0;1056.0;1056.0;1156.0;1068.0;1056.0;1056.0;1156.0;653.0;1013.0;1113.0;696.0;696.0 2 111.0422:[C]([C])([C])[C]OC([C])=O;141.0522:[C]([C])[C][C](C(=O)[O])N=[C][O];142.0601:[C]([C])([C])[C](C(=[N])[O])O[C]=O;155.067:[C]([C])([C])[C](C(=[N])[O])OC([C])=O;157.0808:[C]([C])([C])[C][C](C(=O)[O])N=[C][O];170.0907:[C]([C])([C])[C](C(=[N])[O])OC([C][C])=O;171.0635:[C]([C])([C])[C](C(=N[C]C(=O)[O])[O])[O];183.1002:[C]([C])[C][C]C(=O)O[C]([C]([C])[C])[C][O];184.1068:[C]([C])[C][C]C(=O)O[C]([C]([C])[C])[C][O];185.0775:[C]([C])([C])[C](C(=N[C][C]=O)[O])O[C]=O;199.0936:[C]([C])([C])[C](C(=N[C]([C])[C]=O)[O])O[C]=O;200.1017:[C]([C])([C])[C](C(=N[C]([C])[C]=O)[O])O[C]=O;214.1148:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])[O])[O];215.0885:[C]([C])([C])[C](C(=N[C]([C])C(=O)[O])[O])O[C]=O;243.1237:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])O[C]=O)[O];244.128:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])O[C]=O)[O];257.1374:[C]([C])([C])[C][C](C(=O)O[C]([C]([C])[C])C(=[N])[O])N=[C][O];271.151:[C]([C])([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])OC([C])=O)[O];287.1493:[C]([C])([C])[C](C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=[N])[O])[O])[O];553.3029:[C]([C])([C])[C][C]1C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N1)[O])[O])[O];554.3005:[C]([C])([C])[C][C]1C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N1)[O])[O])[O] 639.4094804040001 CNP0138569 C33H57N3O9 111.0422:[C6H9O2-2H]+;141.0522:[C6H8NO3-H]+;142.0601:[C6H9NO3-H]+;155.067:[C7H10NO3-H]+;157.0808:[C7H11NO3]+;170.0907:[C8H12NO3]+;171.0635:[C7H10NO4-H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C8H10NO4]+H+;199.0936:[C9H12NO4]+H+;200.1017:[C9H12NO4+H]+H+;214.1148:[C10H16NO4]+;215.0885:[C9H12NO5]+H+;243.1237:[C11H16NO5]+H+;244.128:[C11H16NO5+H]+H+;257.1374:[C12H20N2O4]+H+;271.151:[C13H20NO5]+H+;287.1493:[C13H21N2O5+H]+H+;553.3029:[C27H43N3O9]+;554.3005:[C27H43N3O9]+H+ UHFFFAOYSA WBSKRKWHUWMBFP 434.94614444874895 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;553.3029_999.0;554.3005_412.9 21 27 1237 1237_CNP0138569 0.8581154457724086
0.7021056741898883 InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3 1201.0;958.0;958.0;653.0;958.0;710.0;610.0;1168.0;1001.0;1101.0;1025.0;1056.0;1013.0;1113.0;708.0;1013.0;696.0;696.0 2 111.0422:[C]([C])([C])[C]OC([C])=O;141.0522:[C]([C])([C])[C]([C]=O)OC([C])=O;142.0601:[C]([C])([C])[C]([C]=O)OC([C])=O;157.0808:[C]([C])([C])[C](C([N][C])=O)O[C]=O;170.0907:[C]([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;183.1002:[C]([C])([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;184.1068:[C]([C])([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;185.0775:[C]([C])([C])[C](C(N([C])[C]C(=O)[O])=O)[O];199.0936:[C]([C])([C])[C]([C]=O)OC([C]N([C])[C]=O)=O;200.1017:[C]([C])([C])[C]([C]=O)OC([C]N([C])[C]=O)=O;214.1148:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])[O])=O;215.0885:[C]([C])([C])[C](C(N([C])[C]C(=O)[O])=O)O[C]=O;243.1237:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])O[C]=O)=O;244.128:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])O[C]=O)=O;257.1374:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[C])O[C]=O)=O;271.151:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[C])OC([C])=O)=O;553.3029:[C]([C])([C])[C]1C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N1[C])=O)=O)=O;554.3005:[C]([C])([C])[C]1C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N1[C])=O)=O)=O 639.409480404 CNP0381924 C33H57N3O9 111.0422:[C6H9O2-2H]+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;157.0808:[C7H11NO3]+;170.0907:[C9H13O3]+H+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C8H12NO4-H]+;199.0936:[C9H12NO4]+H+;200.1017:[C9H12NO4+H]+H+;214.1148:[C10H16NO4]+;215.0885:[C9H12NO5]+H+;243.1237:[C11H16NO5]+H+;244.128:[C11H16NO5+H]+H+;257.1374:[C12H19NO5]+;271.151:[C13H20NO5]+H+;553.3029:[C27H43N3O9]+;554.3005:[C27H43N3O9]+H+ UHFFFAOYSA MIZMDSVSLSIMSC 403.1097820758177 111.0422_306.4;141.0522_359.6;142.0601_632.7;157.0808_273.1;170.0907_386.3;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;553.3029_999.0;554.3005_412.9 18 27 1237 1237_CNP0381924 0.8429696352521165
0.538270605801224 InChI=1S/C40H53N3O4/c1-4-5-6-13-30(44)20-17-28-25-36(47-31-14-9-10-15-31)39(45)37-32(28)22-18-27-12-8-7-11-26(2)16-21-33(37)34-24-29(19-23-35(34)46-3)38(27)43-40(41)42/h6,13,19,23,25-27,29,31,33-35,38,45H,4-5,9-12,14-17,20-21,24H2,1-3H3,(H4,41,42,43) 796.0;1392.0;1920.0;1244.0;1392.0;653.0;653.0 2 107.0845:C(#C[C][C]([C])[C][C])[C];111.0422:[C]([C])([C])Oc([c])[c][O];243.1237:C(#[C])[C][C](C#[C])[C]([C]([C]=[C][C]O[C])[C])[N]C(=[N])[N];331.1716:C1#C[C][C]([C])[C][C][C]c2c(C#C[C][C]1)[c][c]c(c2[O])O[C]3[C][C][C][C]3;375.1969:[C]([C])[C][C]=[C]C([C][C]c1[c]c(c([c]c1C#C[C][C]C#[C])[O])O[C]([C][C])[C][C])=O;553.3029:C1#C[C][C]([C])[C][C][C]2[C]3[C][C]([C]=[C][C]3O[C])[C]([C]([C]1)C#Cc4c([C][C]C([C]=[C])=O)[c]c(c(c42)[O])O[C]5[C][C][C][C]5)[N];554.3005:C1#C[C][C]([C])[C][C][C]2[C]3[C][C]([C]=[C][C]3O[C])[C]([C]([C]1)C#Cc4c([C][C][C]=O)[c]c(c(c42)[O])O[C]5[C][C][C][C]5)[N][C]=[N] 639.4036071759998 CNP0245188 C40H53N3O4 107.0845:[C8H12-H]+;111.0422:[C6H7O2]+;243.1237:[C14H17N3O]+;331.1716:[C23H25O2-2H]+;375.1969:[C25H27O3]+;553.3029:[C36H43NO4]+;554.3005:[C35H41N2O4]+H+ UHFFFAOYSA AOLIYLOLOOLJBI 309.04485546667973 107.0845_326.3;111.0422_306.4;243.1237_359.6;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 7 27 1237 1237_CNP0245188 0.8011239677381751
0.5355456850542386 InChI=1S/C40H53N3O4/c1-4-5-6-10-27(44)18-17-26-23-35(47-28-11-7-8-12-28)39(45)38-29(26)13-9-14-33(43-40(41)42)30-19-20-34(46-3)36-32(30)22-25-16-15-24(2)21-31(25)37(36)38/h6,10,19-20,22-24,28,30-34,36-37,45H,4-5,7-8,11-12,14-18,21H2,1-3H3,(H4,41,42,43) 796.0;1920.0;1392.0;1244.0;1529.0;653.0;653.0 2 107.0845:[C]1[C][C]([C])[C][C]C1=[C];111.0422:[C]([C])([C])Oc([c])[c][O];243.1237:[C]#C[C][C]([C]1[C]=[C][C]([C][C]1[C]=[C])O[C])[N]C(=[N])[N];287.1493:[C]1[C][C][C]([C]1)Oc2[c][c]c(C#C[C][C][N]C(=[N])[N])[c]c2[O];375.1969:C1#C[C][C]([C]2[C]=[C][C]([C]3[C]2[C]=C4[C][C][C]([C])[C][C]4[C]3c([c]1)[c][O])O[C])[N][C]=[N];553.3029:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]=[C])=O)c3C#C[C][C]([C]4[C]=[C][C]([C]5[C]4[C]=C6[C][C][C]([C])[C][C]6[C]5c3c2[O])O[C])[N];554.3005:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]=O)c3C#C[C][C]([C]4[C]=[C][C]([C]5[C]4[C]=C6[C][C][C]([C])[C][C]6[C]5c3c2[O])O[C])[N][C]=[N] 639.403607176 CNP0089725 C40H53N3O4 107.0845:[C8H12-H]+;111.0422:[C6H7O2]+;243.1237:[C14H17N3O]+;287.1493:[C16H18N3O2+2H]+H+;375.1969:[C24H27N2O2]+;553.3029:[C36H43NO4]+;554.3005:[C35H41N2O4]+H+ UHFFFAOYSA NPQPJBJZOUGHQH 307.4803584844291 107.0845_326.3;111.0422_306.4;243.1237_359.6;287.1493_432.9;375.1969_506.2;553.3029_999.0;554.3005_412.9 7 27 1237 1237_CNP0089725 0.7966689575924026
0.3534403814226617 InChI=1S/C37H54N2O7/c1-32(19-40,12-8-20-11-15-39-27(38)16-20)36(5,44)31-30(46-31)35(4,43)26-17-21-6-7-23-28-24(10-14-34(26,3)37(21,28)45)33(2)13-9-22(41)18-25(33)29(23)42/h11,15-16,21-22,24-26,30-31,40-41,43-45H,6-10,12-14,17-19H2,1-5H3,(H2,38,39)/p+1 958.0;1244.0;1244.0;896.0;1244.0;796.0;896.0;1408.0;1308.0;1244.0;896.0;896.0;1244.0 2 107.0845:[C][C]c([c][c])[c]c=[N+];111.0422:[C]([C])C([C])([C]1[C]O1)[O];141.0522:[C]1([C](C([C])([C])[O])O1)[C]([C])[O];142.0601:[C]1([C]O1)C([C])([C]([C])[C][O])[O];155.067:[C]([C])C([C])([C]1[C]([C]([C])[O])O1)[O];157.0808:[C]1([C]O1)C([C])(C([C])([C])[C][O])[O];170.0907:[C]([C])C([C])([C][O])C([C])([C]1[C]O1)[O];183.1002:[C]([C][c])C([C])([C][O])C([C])([C]1[C]O1)[O];184.1068:[C]([C][c])C([C])([C][O])C([C])([C]1[C]O1)[O];199.0936:[C]1([C](C([C])([C])[O])O1)C([C])([C]([C])[C][O])[O];200.1017:[C]1([C]([C]([C])[O])O1)C([C])(C([C])([C])[C][O])[O];214.1148:[C]([C])C([C])([C][O])C([C])([C]1[C]([C]([C])[O])O1)[O];553.3029:[C]1[C][C]2[C][C](C3([C])[C][C][C]4C(=C1C([C]5[C][C]([C][C]C45[C])[O])=O)C23[O])C([C])([C]6[C](C([C])([C]([C][C][c][c])[C][O])[O])O6)[O] 639.4003785200899 CNP0327273 C37H55N2O7+ 107.0845:[C7H9N]+;111.0422:[C6H9O2-2H]+;141.0522:[C7H11O3-2H]+;142.0601:[C7H12O3-2H]+;155.067:[C8H13O3-2H]+;157.0808:[C8H14O3-H]+;170.0907:[C9H16O3-2H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;199.0936:[C10H17O4-2H]+;200.1017:[C10H18O4-2H]+;214.1148:[C11H20O4-2H]+;553.3029:[C33H47O7-2H]+ UHFFFAOYSA LRRFZJHZVUOFHP 202.92568536278463 107.0845_326.3;111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;183.1002_432.9;184.1068_273.1;199.0936_732.6;200.1017_492.8;214.1148_313.0;553.3029_999.0 13 27 1237 1237_CNP0327273 0.7074208231671941
1.0 InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45) 958.0;1256.0;1001.0;1977.0 2 230.1095:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C][C])[C]=O)=O;259.1718:[C]([C])[C]([C])[C]N([C])C([C]([C]c1[c][c][c][c][c]1)N=[C])=O;315.1796:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C][C][C])=O)N=C([C]2[C][C][C][N]2)[O];321.241:[C]([C])[C]([C])[C](C(N([C])[C][C][C]([C])[C])=O)N([C])C([C][C][c][c][c])=O 683.425799164 CNP0119087 C37H57N5O7 230.1095:[C14H16NO2]+;259.1718:[C16H20N2O+2H]+H+;315.1796:[C18H24N3O2]+H+;321.241:[C19H31N2O2+H]+H+ UHFFFAOYSA MDOMEJMFUHIERW 108.44850081839851 230.1095_914.0;259.1718_999.0;315.1796_935.2;321.241_914.0 4 4 1242 1242_CNP0119087 1.0
0.8588326851257041 InChI=1S/C37H57N5O7/c1-22(44)36(21-41-35(38)40-4)10-7-25-13-24-5-6-34(39-3)37(18-24)19-29(9-12-42-37)49-33-16-26(27(20-43)15-31(33)47)14-30(25)32(48-23(2)45)17-28(46)8-11-36/h15-16,22,24-25,28-30,32,34,39,42-44,46-47H,5-6,8-9,11-14,17-21H2,1-4H3,(H3,38,40,41) 1201.0;1001.0;1392.0 2 259.1718:[C]([C][C]([C][C]OC([C])=O)[O])[C]([C][N][C]=[N])[C]([C])[O];315.1796:[C]1[C][C]([C])[C]C2([C][C]([C][C][N]2)Oc3[c]c([C])c([c]c3[O])[C][O])[C]1;321.241:[C][C][C]([C][C]C#CC([C][C][C]([C])[O])([C][N]C(=[N])[N][C])[C]([C])[O])[C] 683.425799164 CNP0098210 C37H57N5O7 259.1718:[C12H20N2O4+2H]+H+;315.1796:[C19H25NO3]+;321.241:[C18H31N3O2]+ UHFFFAOYSA VXERLHXWXVJSJH 93.13911715572232 259.1718_999.0;315.1796_935.2;321.241_914.0 3 4 1242 1242_CNP0098210 0.9476858839801453
0.7610078790131923 InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)32(42)46-26(21(9)10)29(39)36(13)23(18(3)4)33(43)47-27/h18-28,45H,16-17H2,1-15H3 1068.0;1015.0;1013.0 2 230.1095:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[O])[O])=O;259.1718:[C]([C])C([C])([C](C([N][C])=O)OC([C]([C]([C])[C])[N])=O)[O];315.1796:[C]([C])[C]([C])[C](C(N([C])[C]C(=O)O[C]([C]=O)C([C])([C][C])[O])=O)[O] 683.435695152 CNP0207279 C35H61N3O10 230.1095:[C10H16NO5]+;259.1718:[C12H21N2O4+H]+H+;315.1796:[C15H24NO6]+H+ UHFFFAOYSA YDJJCJBDWQCCPB 82.5301635899699 230.1095_914.0;259.1718_999.0;315.1796_935.2 3 4 1242 1242_CNP0207279 0.8765315560425034
0.7610078790131923 InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)23(18(3)4)32(42)46-26(21(9)10)29(39)36(13)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)33(43)47-27/h18-28,45H,16-17H2,1-15H3 1068.0;1015.0;1013.0 2 230.1095:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[O])[O])=O;259.1718:[C]([C])C([C])([C](C([N][C])=O)OC([C]([C]([C])[C])[N])=O)[O];315.1796:[C]([C])[C]([C])[C]([C]=O)OC([C]N([C])C([C](C([C])([C][C])[O])[O])=O)=O 683.435695152 CNP0235829 C35H61N3O10 230.1095:[C10H16NO5]+;259.1718:[C12H21N2O4+H]+H+;315.1796:[C15H24NO6]+H+ UHFFFAOYSA JHVXIXCOCMTUFM 82.5301635899699 230.1095_914.0;259.1718_999.0;315.1796_935.2 3 4 1242 1242_CNP0235829 0.8765315560425034
1.0 InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3 796.0;1256.0;1144.0;696.0 2 97.0255:C(=[C])([C][O])[C]1[C]O1;205.0378:C(=[C])([C][O])C12C([C]=C([C][O])[C]([C])[C]1O2)=O;237.0791:C(=[C])([C][O])C12C([C]=C([C]O[C]=O)[C]([C])[C]1O2)=O;301.1402:[C]1[C][C]([C])C2([C])C(=[C]C(C3([C]=[C])[C]2O3)=O)[C]1OC([C]([C])[C])=O 432.28757438 CNP0191967 C26H40O5 97.0255:[C5H6O2-H]+;205.0378:[C11H11O4-2H]+;237.0791:[C12H11O5+H]+H+;301.1402:[C18H21O4]+ UHFFFAOYSA CVLZBOJHINAXHY 172.97150472820533 97.0255_999.0;205.0378_778.9;237.0791_965.1;301.1402_761.9 4 10 1257 1257_CNP0191967 1.0
0.73366254717194 InChI=1S/C24H37N3O4/c1-30-22-8-4-3-7-20(22)26-15-17-27(18-16-26)24(29)23-21(28)10-9-19(31-23)11-14-25-12-5-2-6-13-25/h3-4,7-8,19,21,23,28H,2,5-6,9-18H2,1H3/p+1 1213.0;2132.0;708.0 2 97.0255:[C]([C])[C]([C][C]=O)[O];237.0791:[C]1[C]N([C][C]N1C([C]([C][O])[O])=O)[c]c([c])O[C];301.1402:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)C([C]3[C]([C][C][C]([C])O3)[O])=O 432.28568311609 CNP0307640 C24H38N3O4+ 97.0255:[C5H7O2-2H]+;237.0791:[C11H15N2O4-2H]+;301.1402:[C17H21N2O3]+ UHFFFAOYSA QCWHWSYDTGSEFE 126.9027147470584 97.0255_999.0;237.0791_965.1;301.1402_761.9 3 10 1257 1257_CNP0307640 0.8657388098108602
0.5344444228363915 InChI=1S/C24H37N3O4/c1-29-19-10-6-5-9-18(19)26-11-13-27(14-12-26)22-23(28)21(20-16-30-24(22)31-20)25-15-17-7-3-2-4-8-17/h5-6,9-10,17,20-25,28H,2-4,7-8,11-16H2,1H3/p+1 1506.0;665.0 2 97.0255:[C]1[C]O[C]([C][N])O1;301.1402:[c]1[c][c]c(c([c]1)O[C])N2[C][C]N([C][C]2)[C]3[C][C][C]4[C]O[C]3O4 432.28568311609 CNP0352630 C24H38N3O4+ 97.0255:[C4H5NO2-2H]+;301.1402:[C17H20N2O3]+H+ UHFFFAOYSA XUTWDFRNWIFCNR 92.44365601160786 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0352630 0.7667273120898325
0.496872019589229 InChI=1S/C26H40O5/c1-15(8-10-23(2,3)31)16-6-7-22(30)26-14-19(28)17-12-18(27)20(29)13-24(17,4)21(26)9-11-25(16,26)5/h12,15-16,18,20-21,27,29,31H,6-11,13-14H2,1-5H3 1392.0;796.0 2 97.0255:[C]([C][C]C([C])=O)=O;301.1402:[C]1[C][C]C2([C])[C][C][C]3[C]4[C][C]([C]([C]=C4C([C]C32C1=O)=O)[O])[O] 432.28757438 CNP0079187 C26H40O5 97.0255:[C5H4O2]+H+;301.1402:[C18H22O4-H]+ UHFFFAOYSA TZWZKXWGWHFMLU 85.94470088569126 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0079187 0.773657169018564
0.4435868553177309 InChI=1S/C29H38NO2/c1-21(2)15-17-31-27-11-7-24(8-12-27)26-19-23(5)30(6)29(20-26)25-9-13-28(14-10-25)32-18-16-22(3)4/h7-14,19-22H,15-18H2,1-6H3/q+1 808.0 2 301.1402:[c]1[c]c([c][c][c]1)C=2[C]=C([C])N([C])C([C]2)=C3[C]=[C]C([C]=[C]3)=[O+][C][C] 432.28970587609 CNP0223074 C29H38NO2+ 301.1402:[C21H20NO-H]+ UHFFFAOYSA IUQQHTXXOJYBFQ 76.72788584196063 301.1402_761.9 1 10 1257 1257_CNP0223074 0.7177068037577309
0.4430717382542716 InChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30)/p+1 810.0 2 301.1402:[c]1[c][c][c]c([c]1)[N][C][C]2[C]N3[C][C][C]2[C][C]3[C][N]C(=[N+])[S] 432.27915825609 CNP0042575 C23H38N5OS+ 301.1402:[C16H23N4S-2H]+ UHFFFAOYSA PPDLDTCUZKEDHU 76.6387852683829 301.1402_761.9 1 10 1257 1257_CNP0042575 0.7180449297060937
0.4394759830230206 InChI=1S/C26H40O5/c1-7-8-11-22(16-27)12-9-10-18(3)25-20(5)23(26(30)31-25)15-17(2)13-14-24(29)19(4)21(6)28/h9-10,12-15,19-20,22-25,27,29H,7-8,11,16H2,1-6H3 796.0;1160.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1;301.1402:[C]([C])=C([C])[C]1[C]([C])[C]([C]=[C][C]=[C][C]([C]([C])C([C])=O)[O])C(=O)O1 432.2875743799999 CNP0187795 C26H40O5 97.0255:[C5H6O2-H]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA ILWNCKYWOXQWIB 76.0168220753991 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0187795 0.7251374388286514
0.4394759830230206 InChI=1S/C26H40O5/c1-16(11-13-19(4)27)9-8-10-18(3)25-21(6)23(26(30)31-25)15-17(2)12-14-24(29)20(5)22(7)28/h8-10,12,14-16,19-21,23-25,27,29H,11,13H2,1-7H3 796.0;1160.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1;301.1402:[C]([C])=C([C])[C]1[C]([C])[C]([C]=[C][C]=[C][C]([C]([C])C([C])=O)[O])C(=O)O1 432.2875743799999 CNP0217352 C26H40O5 97.0255:[C5H6O2-H]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA ADWWLOBNTPXVSY 76.0168220753991 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0217352 0.7251374388286514
0.4195725201503919 InChI=1S/C26H40O5/c1-16-17-8-9-19-24(4)11-7-12-25(5,22(28)29)18(24)10-13-26(19,14-17)21(16)31-20(27)15-23(2,3)30-6/h17-19,21H,1,7-15H2,2-6H3,(H,28,29) 1044.0;1244.0 2 97.0255:[C](=[C])[C]OC([C])=O;301.1402:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]([C])C(=O)[O])[C](C2=[C])O[C]=O 432.28757438 CNP0010422 C26H40O5 97.0255:[C5H5O2]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA WUOLYAYTKFQILQ 72.57409015301855 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0010422 0.7323887317259952
0.4093560202545744 InChI=1S/C26H40O5/c1-2-6-20(27)16-22(29)17-21(28)10-8-19-9-11-24(30)25(15-19)31-23-7-5-14-26(18-23)12-3-4-13-26/h9,11,15,20,22-23,27,29-30H,2-8,10,12-14,16-18H2,1H3 1584.0;1244.0 2 97.0255:[c]([c])c(c([c])[O])[O];301.1402:[C]1[C][C][C][C][C]1Oc2[c]c([C][C]C([C][C]([C])[O])=O)[c][c]c2[O] 432.2875743799999 CNP0420897 C26H40O5 97.0255:[C5H4O2]+H+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA SABUYIQOSIYYBO 70.80692679298343 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0420897 0.7123442372215165
0.3643518420462255 InChI=1S/C26H40O5/c1-17-14-21(31-18(2)27)23-24(3,20-8-5-6-9-20)11-7-12-25(23,4)26(17,29)13-10-19-15-22(28)30-16-19/h15,17,20-21,23,29H,5-14,16H2,1-4H3 348.0;1244.0 2 97.0255:C1([C])=[C]C(=O)O[C]1;237.0791:[C]([C]C1=[C]C(=O)O[C]1)[C]([C][C][C]OC([C])=O)[O] 432.28757438 CNP0095709 C26H40O5 97.0255:[C5H5O2]+;237.0791:[C12H15O5-2H]+ UHFFFAOYSA NCUGTTUYUCWMHH 63.02248636922903 97.0255_999.0;237.0791_965.1 2 10 1257 1257_CNP0095709 0.7057304959885277
0.3252370999155972 InChI=1S/C26H40O5/c1-15(2)12-20(27)29-23-17-13-21(28)30-24(31-23)18(17)14-26(6)11-9-19-22(26)16(3)8-7-10-25(19,4)5/h15,17-19,22-24H,3,7-14H2,1-2,4-6H3 1056.0;1244.0 2 97.0255:[C]1[C]C(=O)O[C][C]1;237.0791:[C]12[C]C(=O)O[C]([C]1[C][C]([C])[C])O[C]2OC([C])=O 432.28757438 CNP0430126 C26H40O5 97.0255:[C5H5O2]+;237.0791:[C12H15O5-2H]+ UHFFFAOYSA IWNWROHMHZHLGJ 56.25675056583851 97.0255_999.0;237.0791_965.1 2 10 1257 1257_CNP0430126 0.6799063637974507
0.2333457945333208 InChI=1S/C26H40O5/c1-17-8-6-13-25(4,15-11-21-24(2,3)12-7-14-26(21,5)30)31-23(17)22(29)19-16-18(27)9-10-20(19)28/h8-10,16,21-23,27-30H,6-7,11-15H2,1-5H3 1224.0;1256.0 2 97.0255:[c]([c]c([c])[O])[c][O];205.0378:[C]([C])=[C][C]([C](c1[c]c([c][c]c1[O])[O])[O])[O] 432.28757438 CNP0428688 C26H40O5 97.0255:[C5H5O2]+;205.0378:[C11H11O4-2H]+ UHFFFAOYSA FHOPXMNVGJQPOC 40.36217320242714 97.0255_999.0;205.0378_778.9 2 10 1257 1257_CNP0428688 0.6215647315142747
0.0694696425195793 InChI=1S/C26H40O5/c1-14-20-15(28)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19(29)25(17,5)21(20)22(30)31-14/h14-19,27-29H,6-13H2,1-5H3 696.0 2 97.0255:[C]1([C])[C]=[C]C(=O)O1 432.2875743799999 CNP0433160 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA QJJOGKCSJQTXOP 12.016268599542144 97.0255_999.0 1 10 1257 1257_CNP0433160 0.549371459580747
0.068371503996138 InChI=1S/C26H40O5/c1-20(10-7-11-21(2)13-9-15-23(4)19-27)12-8-14-22(3)16-17-31-26(29)24(5)18-25(28)30-6/h11-12,15-16,18,27H,7-10,13-14,17,19H2,1-6H3 720.0 2 97.0255:C([C])(=[C][C]=O)[C]=O 432.28757438 CNP0300483 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA XKNNEZCPNMTZQX 11.826321926742503 97.0255_999.0 1 10 1257 1257_CNP0300483 0.5418737013026519
0.0652217225818409 InChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3 796.0 2 97.0255:[C](=[C])[C]OC([C])=O 432.2875743799999 CNP0018523 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA LDKXFFLNFSVXJW 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0018523 0.5561592259810069
0.0652217225818409 InChI=1S/C26H40O5/c1-21(20-28)7-3-2-4-8-23(19-24-12-15-25(29)16-13-24)10-5-9-22(11-6-18-27)14-17-26(30)31/h12-17,20-23,27,29H,2-11,18-19H2,1H3,(H,30,31) 796.0 2 97.0255:[C](=[C][C][C])C(=O)[O] 432.2875743799999 CNP0099835 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA JPVGRIIONABACJ 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0099835 0.5497467922071746
0.0652217225818409 InChI=1S/C26H40O5/c1-9-17(3)23(28)30-21-15-18(4)24(5,13-12-16(2)14-22(27)29-8)19-10-11-20-26(7,31-20)25(19,21)6/h9,14,18-21H,10-13,15H2,1-8H3 796.0 2 97.0255:[C]([C])=[C]C(=O)O[C] 432.28757438 CNP0144291 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA OMCOVOZHCFGTNU 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0144291 0.5517909880430606
0.0652217225818409 InChI=1S/C26H40O5/c1-15(29)22-16(13-27)25(5)19(11-17(22)30)24(4)10-7-18-23(2,3)8-6-9-26(18,14-28)20(24)12-21(25)31/h13,16-20,22,28,30H,6-12,14H2,1-5H3 796.0 2 97.0255:C([C])([C][C][C]=O)=O 432.28757438 CNP0427442 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA BFZJFQZQXBYNNT 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0427442 0.6236575398308541
0.06476465659986 InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3 808.0 2 97.0255:C1([C])=[C]C(=O)O[C]1 432.28757438 CNP0134986 C26H40O5 97.0255:[C5H3O2+H]+H+ UHFFFAOYSA KOQSFTNOGWIFJZ 11.202440105283284 97.0255_999.0 1 10 1257 1257_CNP0134986 0.5506192526619437
0.06476465659986 InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3 808.0 2 97.0255:[C]1[C]C(=O)O[C]1[C] 432.28757438 CNP0166670 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA QRPPIDRCLPPPDS 11.202440105283284 97.0255_999.0 1 10 1257 1257_CNP0166670 0.5418193095066286
0.0613085518446851 InChI=1S/C26H40O5/c1-16(27)30-15-26(5,29)23-9-8-21-20-7-6-18-14-19(31-17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)4/h6,19-23,29H,7-15H2,1-5H3 908.0 2 97.0255:C([C])(=O)O[C][C][C] 432.28757438 CNP0346101 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA MBYFFXYPNVJEFW 10.604632465282378 97.0255_999.0 1 10 1257 1257_CNP0346101 0.5587956085393291
0.0574158994031535 InChI=1S/C26H40O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,16,18-22,27-28,30H,8-14H2,1-5H3 1044.0 2 97.0255:C([C])(=[C])C(=O)O[C] 432.28757438 CNP0159738 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA AGBXWSGAAUEMJF 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0159738 0.5506529284349939
0.0574158994031535 InChI=1S/C26H40O5/c1-16(7-10-22(31-6)24(2,3)29)18-11-12-25(4)13-20-23(21(28)14-26(20,5)30)17(15-27)8-9-19(18)25/h7-8,10,15-16,18-20,22-23,29-30H,9,11-14H2,1-6H3 1044.0 2 97.0255:C1([C][C]([C][C]1)[O])=O 432.2875743799999 CNP0242299 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA GIBPHPHOBXYRHB 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0242299 0.5562818846729505
0.0574158994031535 InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3 1044.0 2 97.0255:[C]([C])=[C]C(=O)O[C] 432.28757438 CNP0355791 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA TVVRWBNLBVCRPH 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0355791 0.5445252244166685
0.0571083174695221 InChI=1S/C26H40O5/c1-15-20(29)21(30)31-26(15)13-12-24(4)17-6-7-18-22(2,16(17)8-11-25(24,26)5)10-9-19(28)23(18,3)14-27/h15,18-20,27-29H,6-14H2,1-5H3 1056.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1 432.2875743799999 CNP0203746 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA PFDASSVZAKOTME 9.8781116051993 97.0255_999.0 1 10 1257 1257_CNP0203746 0.5495730141910148
0.0549998082252443 InChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30) 1144.0 2 97.0255:C([C])(=O)O[C][C][C] 432.28757438 CNP0216139 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA WULRJXAZDBCIMJ 9.51339958848324 97.0255_999.0 1 10 1257 1257_CNP0216139 0.5722774449663383
0.054465722695296 InChI=1S/C26H40O5/c1-21(14-10-7-5-6-8-11-15-23-16-12-9-13-17-23)18-25(3)19-22(2)26(28,31-30-25)20-24(27)29-4/h9,11-13,15-17,21-22,28H,5-8,10,14,18-20H2,1-4H3 1168.0 2 97.0255:[C]([C])[C]([C][C]=O)[O] 432.28757438 CNP0217486 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA ALSTZYUHBBCSGR 9.421018010714524 97.0255_999.0 1 10 1257 1257_CNP0217486 0.540814988959579
0.0543782753142957 InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3 1172.0 2 97.0255:[C]([C])[C][C]C(=O)[O] 432.28757438 CNP0074559 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA GGXICVAJURFBLW 9.405892105638353 97.0255_999.0 1 10 1257 1257_CNP0074559 0.5434931610133399
0.0528756632368206 InChI=1S/C26H40O5/c1-21(2)28-14-23(5)18-8-7-16-20(27)17-13-25(16,24(18,6)10-9-19(23)30-21)11-12-26(17)15-29-22(3,4)31-26/h7,17-20,27H,8-15H2,1-6H3 1244.0 2 97.0255:[C]1([C])O[C][C]([C])O1 432.2875743799999 CNP0140779 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA LQHBKUYCJYPDKL 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0140779 0.5472033286020807
0.0528756632368206 InChI=1S/C26H40O5/c1-14-11-21-20-8-7-18-12-19(30-16(3)28)9-10-25(18,5)24(20)22(31-17(4)29)13-26(21,6)23(14)15(2)27/h14,18-24H,7-13H2,1-6H3 1244.0 2 97.0255:[C][C][C]([C])O[C]=O 432.2875743799999 CNP0154080 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA MUKWHGGWGASXHY 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0154080 0.5762181670961829
0.0528756632368206 InChI=1S/C26H40O5/c1-7-23(28)30-21-10-9-15(3)20(27)13-18-14-22(31-24(29)8-2)26(6)12-11-19(17(21)5)25(26)16(18)4/h9,17-22,25,27H,4,7-8,10-14H2,1-3,5-6H3 1244.0 2 97.0255:[C]([C])[C]OC([C])=O 432.2875743799999 CNP0250230 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA OWCBTQHCAJVNCT 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0250230 0.5509529387559615
0.0528756632368206 InChI=1S/C26H40O5/c1-16(27)30-15-20(29)13-18-6-8-23-22-7-5-19-14-21(31-17(2)28)9-11-25(19,3)24(22)10-12-26(18,23)4/h18-19,21-24H,5-15H2,1-4H3 1244.0 2 97.0255:[C][C][C]([C])O[C]=O 432.28757438 CNP0366093 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA JSVYRMIOVGLIBW 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0366093 0.5780759442504577
0.0528756632368206 InChI=1S/C26H40O5/c1-16(9-10-22(29-7)30-8)23-18(28)15-20-25(5)14-12-21(31-17(2)27)24(3,4)19(25)11-13-26(20,23)6/h9-10,19-22H,11-15H2,1-8H3 1244.0 2 97.0255:[C]([C])([C])[C]O[C]=O 432.28757438 CNP0433609 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA RJRBYAWVZFAZGW 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0433609 0.5491539589631121
0.0526376238368682 InChI=1S/C26H40O5/c1-22(2)10-6-11-26(14-27)16(22)9-12-23(3)17-8-7-15-20(21(29)31-25(15,5)30)24(17,4)19(28)13-18(23)26/h16-19,27-28,30H,6-14H2,1-5H3 1256.0 2 97.0255:[C]1=[C][C]([C])OC1=O 432.28757438 CNP0380832 C26H40O5 97.0255:[C5H2O2+2H]+H+ UHFFFAOYSA ICZJCUYQFKPVHU 9.104809000380357 97.0255_999.0 1 10 1257 1257_CNP0380832 0.542868003314953
0.0501546225182657 InChI=1S/C26H40O5/c1-14(28)20-15(29)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19-25(17,5)21(20)22(30)31-19/h15-21,27,29H,6-13H2,1-5H3 1392.0 2 97.0255:C1([C][C]([C])[C]O1)=O 432.2875743799999 CNP0298710 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA ODRREYNMJHGITF 8.67532052605956 97.0255_999.0 1 10 1257 1257_CNP0298710 0.5649961385690876
0.0499526883500964 InChI=1S/C26H40O5/c1-23(14-27)8-4-9-25(3)18(23)7-10-24(2)16-11-20(28)26-13-22(29)30-21(26)12-17(31-26)15(16)5-6-19(24)25/h15-21,27-28H,4-14H2,1-3H3 1404.0 2 97.0255:[C]1([C])[C][C]C(=O)O1 432.28757438 CNP0428807 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA FOZBNEJOSHJUTL 8.640391669135283 97.0255_999.0 1 10 1257 1257_CNP0428807 0.5515947575647143
0.0 InChI=1S/C27H36N4O/c1-29(2)25-9-7-21(8-10-25)27(32)28-16-26-15-22-12-14-31(26)19-24(22)18-30-13-11-20-5-3-4-6-23(20)17-30/h3-10,22,24,26H,11-19H2,1-2H3,(H,28,32) 2 432.288911772 CNP0011203 C27H36N4O UHFFFAOYSA GNBYPYURLYHSMX 0.0 0 10 1257 1257_CNP0011203 0.501049485767857
0.0 InChI=1S/C26H40O5/c1-4-15-6-8-19-18-7-5-16-13-17(31-24-23(29)22(28)21(27)14-30-24)9-11-26(16,3)20(18)10-12-25(15,19)2/h4-5,15,17-24,27-29H,1,6-14H2,2-3H3 2 432.2875743799999 CNP0219660 C26H40O5 UHFFFAOYSA CJBWTAWVUJOREK 0.0 0 10 1257 1257_CNP0219660 0.5250520331542808
0.0 InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1 2 432.28970587609 CNP0369858 C29H38NO2+ UHFFFAOYSA XMLJZMMZIZSGTD 0.0 0 10 1257 1257_CNP0369858 0.5043658529252185
0.0 InChI=1S/C26H40O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,14-15,17-22,27-29H,5,7-13H2,1-4H3 2 432.2875743799999 CNP0435911 C26H40O5 UHFFFAOYSA XTAGTVJUEBVTLP 0.0 0 10 1257 1257_CNP0435911 0.5289829387047187
1.0 InChI=1S/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3/p+1 1326.0;2036.0;1101.0;305.0 2 91.0543:[C]([C][n])([C][O])[O];107.0011:[c]([c]c=O)n([C])c=O;111.0816:c1([c]n([C])[c][n+]1)n[C];238.117:[C]([C]N([C])[C])n1c(c2c([n+][c]n2)n([C])c1=O)=O 312.16663060409 CNP0034856 C13H22N5O4+ 91.0543:[C3H7NO2+H]+H+;107.0011:[C5H3NO2-2H]+;111.0816:[C5H7N3+H]+H+;238.117:[C10H15N5O2]+H+ UHFFFAOYSA OKWMTFYIQTVMIC 131.3236027863775 91.0543_356.8;107.0011_399.6;111.0816_306.8;238.117_435.3 4 12 1263 1263_CNP0034856 1.0
0.6524247797195623 InChI=1S/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1 1268.0;2241.0;1920.0;1584.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];111.0816:[c]([c][c][C][C])[c]O[C];189.0424:[c]1[c]c([c][c]c1[O])[C]Oc([c]O[C])[c];238.117:[c][c]c([c])[C]1[C]2c3c([c][c][c]c3O1)[C][C][N+]2([C])[C] 312.15941998409 CNP0057412 C19H22NO3+ 91.0543:[C7H4+2H]+H+;111.0816:[C7H9O+H]+H+;189.0424:[C11H9O3]+;238.117:[C16H16NO]+ UHFFFAOYSA LQHAQKPJBTXMIP 85.67877261988166 91.0543_356.8;111.0816_306.8;189.0424_285.4;238.117_435.3 4 12 1263 1263_CNP0057412 0.7918637952783679
0.5915313439867114 InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1 2241.0;1920.0;1584.0 2 111.0816:[c]([c][c][C][C])[c]O[C];189.0424:[c]1[c][c][c]c(c1O[C])-[c]c(c([c])[O])[O];238.117:[c]1[c]c2[C][C][N+]([C])([C])[C]3[C]c([c])c(-c([c]1)c23)[c][O] 312.15941998409 CNP0420172 C19H22NO3+ 111.0816:[C7H9O+H]+H+;189.0424:[C11H8O3]+H+;238.117:[C16H16NO]+ UHFFFAOYSA DYOKJZQMJDVVFV 77.68202725340294 111.0816_306.8;189.0424_285.4;238.117_435.3 3 12 1263 1263_CNP0420172 0.7465297534773879
0.5735662901535474 InChI=1S/C15H24N2O5/c16-12(18)8-20-11-7-22-13-10(6-21-14(11)13)17-15(19)9-4-2-1-3-5-9/h9-11,13-14H,1-8H2,(H2,16,18)(H,17,19) 1173.0;713.0;1244.0 2 91.0543:[C]1[C][C][C][C]([C]1)[C];111.0816:[C]1[C][C][C][C]([C]1)[C][O];238.117:[C]([C])[C]([C])C(=N[C]1[C]O[C]2[C]([C]O[C]12)O[C])[O] 312.168521868 CNP0125634 C15H24N2O5 91.0543:[C7H9-2H]+;111.0816:[C7H12O-H]+;238.117:[C12H18NO4-2H]+ UHFFFAOYSA LERFACVREXZGQL 75.32279165978062 91.0543_356.8;111.0816_306.8;238.117_435.3 3 12 1263 1263_CNP0125634 0.7192521451540637
0.5334159701370735 InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1 765.0;1729.0;1373.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];111.0816:[c]([c][c][C])c([c])O[C];238.117:[c]1[c]c([c][c]c1O[C])[C][N+]([C])[C]c2[c][c][c][c][c]2 312.15941998409 CNP0061565 C19H22NO3+ 91.0543:[C7H5+H]+H+;111.0816:[C7H8O+2H]+H+;238.117:[C16H16NO]+ UHFFFAOYSA LTBVHEXEWCUCIZ 70.05010698219127 91.0543_356.8;111.0816_306.8;238.117_435.3 3 12 1263 1263_CNP0061565 0.7171571684118625
0.2907134649553239 InChI=1S/C19H21NO3/c1-20-12-13-22-17(14-20)23-19(21)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1 696.0;1201.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];189.0424:[c]1[c][c][c]c([c]1)[C]C(=O)O[C]([C])O[C] 312.15941998409 CNP0093737 C19H22NO3+ 91.0543:[C7H6]+H+;189.0424:[C11H11O3-2H]+ UHFFFAOYSA AAXFWENLIKGYNS 38.17753959644444 91.0543_356.8;189.0424_285.4 2 12 1263 1263_CNP0093737 0.5483759253327083
0.2760469666447122 InChI=1S/C19H24N2S/c1-2-9-18(10-3-1)22-15-7-14-21-13-5-4-11-19(21)17-8-6-12-20-16-17/h1-3,6,8-10,12,16,19H,4-5,7,11,13-15H2 1082.0;2034.0;2077.0 2 91.0543:[C]([C][C][S])[N];97.1017:[C]([C][C][C][c][c])[C];189.0424:[c]1[c][c]n[c]c1[C][N][C][C][C]S[c] 312.166019768 CNP0408652 C19H24N2S 91.0543:[C3H6NS+2H]+H+;97.1017:[C7H10+2H]+H+;189.0424:[C10H11N2S-2H]+ UHFFFAOYSA OKQKJELGHSNSRH 36.25148219803459 91.0543_356.8;97.1017_285.4;189.0424_285.4 3 12 1263 1263_CNP0408652 0.5308239801282184
0.2014718676491719 InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 677.0;1158.0 2 107.0011:[c]1[c][c][c]c([c]1)[S];111.0816:[C]([C])N([C])[C]([C])[C][N] 312.166019768 CNP0340366 C19H24N2S 107.0011:[C6H4S-H]+;111.0816:[C6H13N2-2H]+ UHFFFAOYSA CDOZDBSBBXSXLB 26.458011519789483 107.0011_399.6;111.0816_306.8 2 12 1263 1263_CNP0340366 0.4846449737038456
0.1603730404434464 InChI=1S/C15H24N2O5/c1-2-3-4-5-9-17(16-13(19)11-18)14(20)7-6-12-8-10-22-15(12)21/h8,18H,2-7,9-11H2,1H3,(H,16,19) 810.0;1118.0 2 91.0543:C([C][O])(=N[N])[O];111.0816:[C]([C])[C][C][C][C][N][N] 312.168521868 CNP0118281 C15H24N2O5 91.0543:[C2H4N2O2+2H]+H+;111.0816:[C6H13N2-2H]+ UHFFFAOYSA KMBSJQMJCFPLBD 21.06076546083882 91.0543_356.8;111.0816_306.8 2 12 1263 1263_CNP0118281 0.45552135579861713
0.1341338796342172 InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2 1697.0;1497.0 2 91.0543:[c]1[c][c][c][c]c1[c];107.0011:[c]1[c][c]c([c][c]1)[S] 312.166019768 CNP0371331 C19H24N2S 91.0543:[C7H4+2H]+H+;107.0011:[C6H3S]+ UHFFFAOYSA AGHBXQNGLDCAHT 17.614944329279712 91.0543_356.8;107.0011_399.6 2 12 1263 1263_CNP0371331 0.4292683028400443
0.0857557716743212 InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2 612.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0029284 C22H20N2 91.0543:[C7H6]+H+ UHFFFAOYSA VDEYGRXYOZLGFR 11.26175689599785 91.0543_356.8 1 12 1263 1263_CNP0029284 0.4027016314812279
0.0857557716743212 InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2 612.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0123364 C22H20N2 91.0543:[C7H6]+H+ UHFFFAOYSA OITGCMABNQUAFL 11.26175689599785 91.0543_356.8 1 12 1263 1263_CNP0123364 0.4091922869720146
0.0662140720820462 InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3 1061.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0245045 C22H20N2 91.0543:[C7H5+H]+H+ UHFFFAOYSA SDDSPCJRSZADIQ 8.69547050097121 91.0543_356.8 1 12 1263 1263_CNP0245045 0.39632458918504987
0.0 InChI=1S/C15H24N2O5/c18-12(17-5-1-2-6-17)7-10-13(19)14(20)11(22-10)8-16-15(21)9-3-4-9/h9-11,13-14,19-20H,1-8H2,(H,16,21) 2 312.168521868 CNP0028072 C15H24N2O5 UHFFFAOYSA JSYOEOWZWZUSBV 0.0 0 12 1263 1263_CNP0028072 0.3480950725836063
1.0 InChI=1S/C26H44N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(33)29-28-23-24-20-17-18-21-25(24)30(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H2,27,29,33) 1324.0;2037.0;711.0;711.0;1055.0;405.0;448.0 2 112.0484:[c]([c][c])[c][c]N(=O)=O;125.0557:[c]([c])c(c([c])[C])N(=O)=O;156.0754:[C]([C])[C][C][C][C]N=C([N])[S];170.091:[C]([C])[C][C][C][C][C]N=C([N])[S];223.0648:[c]1[c][c]c([C]=N[N]C(=N[C])[S])c([c]1)N=O;225.0461:[c]1[c][c]c([C]=N[N]C(=[N])[S])c([c]1)N(=O)=O;351.1709:[C]([C])[C][C][C][C][C][C][C]N=C([N]N=[C]c1[c][c][c][c]c1N(=O)=O)[S] 476.318497648 CNP0021831 C26H44N4O2S 112.0484:[C5H4NO2+H]+H+;125.0557:[C6H4NO2+2H]+H+;156.0754:[C7H14N2S-2H]+;170.091:[C8H16N2S-2H]+;223.0648:[C9H9N4OS+H]+H+;225.0461:[C8H7N4O2S+H]+H+;351.1709:[C17H25N4O2S+H]+H+ UHFFFAOYSA DXJLTHUHHKKFIH 272.45896870444034 112.0484_999.0;125.0557_858.5;156.0754_811.7;170.091_718.0;223.0648_702.4;225.0461_640.0;351.1709_999.0 7 11 1264 1264_CNP0021831 0.8082514073891559
0.8410425094878127 InChI=1S/C28H45O4P/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(14-11-21(24)4)32-33(29,30)31/h9-10,12-13,19-20,22,25-27H,4,7-8,11,14-18H2,1-3,5-6H3,(H2,29,30,31) 1131.0;1592.0;348.0 2 223.0648:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])O[P]([O])=O;301.1429:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=[C][C][C]([C])OP([O])([O])=O;351.1709:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])OP([O])([O])=O 476.30554655 CNP0278068 C28H45O4P 223.0648:[C11H13O3P-H]+;301.1429:[C15H23O4P+2H]+H+;351.1709:[C19H28O4P]+ UHFFFAOYSA RXGWGMRSBVGKEC 229.14957477164396 223.0648_702.4;301.1429_874.1;351.1709_999.0 3 11 1264 1264_CNP0278068 0.7792467882649403
0.7554427761679906 InChI=1S/C28H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-23(31-22(2)29)20-24-16-14-19-28(33-24)21-26-25(34-28)17-18-27(30)32-26/h14,16-18,23-26H,3-13,15,19-21H2,1-2H3 808.0;1056.0;896.0;1056.0;1056.0;448.0 2 112.0484:[C]1=[C][C][C]([C])OC1=O;125.0557:[C]1=[C][C]C([C])(O[C]1[C])[O];126.0657:[C]([C])[C][C][C]OC([C])=O;156.0754:[C](=[C])[C]([C][C]([C])OC([C])=O)[O];170.091:[C]([C])[C]([C][C]([C]=[C])[O])OC([C])=O;351.1709:[C]([C])[C][C][C]([C][C]1[C]=[C][C]C2([C][C]3[C]([C]=[C]C(=O)O3)O2)O1)OC([C])=O 476.313789128 CNP0144283 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H9O2]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H25O6+H]+H+ UHFFFAOYSA BZGPQOXONNDOEM 205.82715970995008 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0144283 0.9568523124755144
0.6825145339577754 InChI=1S/C28H44O6/c1-16(2)17(3)23(31)20-7-8-21(18(20)4)25(5)11-10-22(30)26(6)12-9-19(29)15-27(26)13-14-28(33,34-27)24(25)32/h13-14,16-21,23,29,31,33H,7-12,15H2,1-6H3 1044.0;1392.0;1404.0;1392.0;1244.0;1044.0;1244.0;1156.0 2 112.0484:[C]([C][C]=O)[C]([C])[C]=O;125.0557:[C]1=[C]C([C])([C][C])O[C]1[O];126.0657:[C][C][C]([C][C]([C]=[C])[O])[O];156.0754:[C][C][C]([C][C]1[C]=[C][C]([O])O1)[O];170.091:[C]1[C][C]([C]C2([C]=[C][C]([O])O2)[C]1)[O];223.0648:[C]1[C][C]([C]C2([C]=[C]C([C]=O)([O])O2)[C]1[C]=O)[O];235.0479:[C]1[C][C]([C]C2([C]=[C]C([C]=O)([O])O2)[C]1C([C])=O)[O];301.1429:[C]1[C]C(C2([C])[C][C][C][C]C32[C]=[C]C(C(C1([C])[C][C])=O)([O])O3)=O 476.313789128 CNP0072158 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H10O2]+;156.0754:[C8H11O3]+H+;170.091:[C9H11O3+2H]+H+;223.0648:[C11H11O5]+;235.0479:[C12H13O5-2H]+;301.1429:[C18H22O4-H]+ UHFFFAOYSA QSKJBXZZOXFMNA 185.9572060479272 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;223.0648_702.4;235.0479_671.2;301.1429_874.1 8 11 1264 1264_CNP0072158 0.9410107003391732
0.6438022461419595 InChI=1S/C29H45ClO3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-24(30)29(33)11-7-8-25(32)28(29,6)26(20)23(31)14-27(21,22)5/h7-8,15-24,26,31,33H,9-14H2,1-6H3 1244.0;696.0;796.0;1156.0;696.0 2 112.0484:[C]1=[C][C][C]([C]C1=O)[O];125.0557:[C]1=[C][C][C]([C]([C])C1=O)[O];126.0657:[C]1=[C][C][C]([C]([C])C1=O)[O];223.0648:[C]1=[C][C]C2([C]([C][C][C]([C])C2([C])C1=O)Cl)[O];351.1709:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]([C])C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O] 476.30572298 CNP0305559 C29H45ClO3 112.0484:[C6H5O2+2H]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H8O2+H]+H+;223.0648:[C12H13ClO2-H]+;351.1709:[C20H27ClO3]+H+ UHFFFAOYSA GMTWAJWKMZXCCV 175.40969603344053 112.0484_999.0;125.0557_858.5;126.0657_842.9;223.0648_702.4;351.1709_999.0 5 11 1264 1264_CNP0305559 0.8061743536636867
0.6330256868720311 InChI=1S/C28H44O6/c1-8-10-21(30)32-25-18(6)20(29)14-15-28(7,34-22(31)11-9-2)27-24-19(16(3)4)13-12-17(5)23(24)26(25)33-27/h16,19-20,23-27,29H,5-6,8-15H2,1-4,7H3 1044.0;796.0;696.0;696.0;696.0;1044.0 2 112.0484:[C]([C])C(=O)O[C][C]=[C];125.0557:[C]([C])[C]C(=O)O[C][C]=[C];126.0657:[C]([C])[C]C(=O)O[C][C]=[C];156.0754:[C]([C])[C]C(=O)O[C]C(=[C])[C][O];170.091:[C]([C])[C]C(=O)O[C]C(=[C])[C]([C])[O];351.1709:[C]([C])[C]C(=O)OC1([C])[C][C][C](C(=[C])[C]([C]2[C][C][C]1O2)OC([C][C])=O)[O] 476.313789128 CNP0432654 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+;351.1709:[C19H27O6]+ UHFFFAOYSA PEVVCFMGFZIYKJ 172.47352580857356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0432654 0.9369567375175816
0.6015917800727946 InChI=1S/C28H44O6/c1-19(2)15-23-9-7-6-8-10-24(16-23)27(34-21(4)30)18-25(33-20(3)29)13-11-22-12-14-26(31)28(17-22)32-5/h12,14,17,19,23-25,27,31H,6-11,13,15-16,18H2,1-5H3 896.0;448.0;1144.0;1672.0;696.0 2 112.0484:[C]([C])[C]([C])OC([C])=O;125.0557:[c]1[c][c][c]c(c1[O])O[C];126.0657:[C]([C])[C][C][C]OC([C])=O;170.091:[C]([C][c][c][c]O[C])[C]OC([C])=O;351.1709:[C]([C])[C][C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C])=O)OC([C])=O 476.313789128 CNP0100943 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H7O2+H]+H+;126.0657:[C7H11O2-H]+;170.091:[C9H12O3+H]+H+;351.1709:[C19H26O6]+H+ UHFFFAOYSA JOPNORJQLKGKHL 163.9090759797021 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0100943 0.6678487223400632
0.5914265176781726 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-19,21-22,24-26,31H,2,6-16H2,1,3-5H3 908.0;1244.0;908.0;1044.0;1044.0;1044.0 2 112.0484:[C]([C])[C][C][C]C(=O)[O];125.0557:[C]([C])[C][C][C]C(=O)O[C];126.0657:[C]([C])[C][C][C][C]C(=O)[O];156.0754:[C]([C])[C][C]C(=O)O[C][C][C]=O;170.091:[C]([C])[C][C][C]C(=O)O[C][C][C]=O;351.1709:[C]1[C][C]2[C]([C])[C]OC([C])([C]([C][C]=O)OC([C])=O)[C]3[C]2[C]([C]O3)C1([C])[O] 476.313789128 CNP0163398 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA SMLRQHKKHJYGQF 161.13945907105335 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0163398 0.8961997124533501
0.5838252698682749 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-22(30)28(32)15-20(29)17(2)14-21-24-23-19(12-13-26(24,4)31)18(3)16-33-27(28,5)25(23)34-21/h18-19,21,23-25,31-32H,2,6-16H2,1,3-5H3 1044.0;1244.0;1144.0;1044.0;1044.0;1044.0 2 112.0484:C(=[C])([C])C([C][C][O])=O;125.0557:[C]([C])[C][C][C]C([C][O])=O;126.0657:[C]([C])[C][C][C]C([C][O])=O;156.0754:[C]([C])[C][C]C([C]([C][C]=O)[O])=O;170.091:[C]([C])[C][C][C]C([C]([C][C]=O)[O])=O;351.1709:[C]1[C][C]2[C]([C])[C]OC([C])([C]3[C]2[C]([C]O3)C1([C])[O])C([C][C]=O)(C([C])=O)[O] 476.313789128 CNP0211550 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA DBVKEWKHOJATJI 159.06843093190173 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0211550 0.870440531448845
0.5799781565849286 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(31)34-27(4)13-12-19-18(3)16-32-28(5)22(30)15-20(29)17(2)14-21-25(27)24(19)26(28)33-21/h18-21,24-26,29H,2,6-16H2,1,3-5H3 696.0;1244.0;908.0;1392.0;1392.0;1044.0 2 112.0484:C(=[C])([C])[C]([C][C]=O)[O];125.0557:[C]([C])[C][C]C(=O)O[C][C];126.0657:[C]([C])[C][C][C][C]C(=O)[O];156.0754:[C](=[C])[C]([C]C([C]([C])O[C])=O)[O];170.091:C(=[C])([C])[C]([C]C([C]([C])O[C])=O)[O];351.1709:[C]1[C][C]2[C]([C])[C]OC([C])(C([C][C][O])=O)[C]3[C]2[C]([C]O3)C1([C])OC([C])=O 476.313789128 CNP0194423 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA ZQASQTQDBVSJFZ 158.02025041423207 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0194423 0.8914066346034251
0.5301586855896236 InChI=1S/C28H44O6/c1-15-22-17(30)12-19-26(5)11-8-18-25(3,4)9-7-10-28(18,14-33-16(2)29)20(26)13-21(31)27(19,6)23(22)24(32)34-15/h15,17-23,30-31H,7-14H2,1-6H3 1156.0;1056.0;1156.0;1392.0;1244.0;1392.0 2 112.0484:[C]1([C])[C]([C])[C]C(=O)O1;125.0557:[C]1([C])[C]([C][C])[C]C(=O)O1;126.0657:[C]1([C])[C]([C][C])[C]C(=O)O1;156.0754:[C]1([C])[C]([C][O])[C](C(=O)O1)[C][C];170.091:[C]1([C][C][C]([C])[C]2[C]1[C]OC2=O)[O];351.1709:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C][C](C3([C])[C]2C(=O)O1)[O])[C][C]OC([C])=O)[O] 476.3137891279999 CNP0205270 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H8O2+H]+H+;156.0754:[C8H11O3]+H+;170.091:[C9H11O3+2H]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA RTMAXAQCQNSUQN 144.44648872545048 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0205270 0.7927055235014745
0.5204099523760918 InChI=1S/C24H40N6O4/c31-21-19(12-7-13-25-21)28-22(32)20-16-29(23(33)26-17-8-3-1-4-9-17)14-15-30(20)24(34)27-18-10-5-2-6-11-18/h17-20H,1-16H2,(H,25,31)(H,26,33)(H,27,34)(H,28,32) 1409.0;1466.0;1366.0;1058.0;958.0 2 112.0484:[C]([C])[C]([C][O])N=[C][O];125.0557:[C]([C][C])[C]([C][O])N=[C][O];126.0657:[C]([C][C])[C]([C][O])N=[C][O];170.091:[C]1[C][C]N=C([C]1N=C([C][N])[O])[O];351.1709:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]N([C][C]2C(=N[C]C(=[N])[O])[O])C(=[N])[O])[O] 476.31110376 CNP0051117 C24H40N6O4 112.0484:[C5H7NO2-H]+;125.0557:[C6H9NO2-2H]+;126.0657:[C6H9NO2-H]+;170.091:[C7H10N3O2+H]+H+;351.1709:[C15H23N6O4]+ UHFFFAOYSA QYZLPHOBVFHSNG 141.79035892791688 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0051117 0.5697242328331411
0.5171928321464253 InChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3 1144.0;908.0;1144.0;696.0;696.0;1056.0 2 112.0484:C([C])(=O)OC([C])([C])[C];125.0557:[c]1[c]c([C])[c]c(c1[O])[O];126.0657:[C]([C])C([C])([C])OC([C])=O;156.0754:[C]1[C][C][C]([C][C]1OC([C])=O)[O];170.091:[C]1[C][C]([C])[C]([C][C]1OC([C])=O)[O];301.1429:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O 476.313789128 CNP0389537 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H6O2+2H]+H+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+;301.1429:[C18H21O4]+ UHFFFAOYSA FVNPJRXSLLOWSE 140.91382566794377 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;301.1429_874.1 6 11 1264 1264_CNP0389537 0.6302795135948376
0.5063031618121127 InChI=1S/C28H44O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h10,12,17,20,22,24-25H,11,13-16H2,1-9H3 696.0;1056.0;1056.0;1056.0;1244.0 2 112.0484:[C]([C])=C([C])C(=O)O[C];125.0557:[C]([C])=C([C])C(=O)O[C][C];126.0657:[C]([C])=C([C])C(=O)O[C][C];170.091:[C]([C])=C([C])C(=O)O[C][C]([C][C])[O];351.1709:[C]([C][C]([C])[C]C(=O)O[C])[C]([C])[C]([C])[C]([C]OC(C([C])=[C])=O)OC([C])=O 476.313789128 CNP0316691 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H29O6-2H]+ UHFFFAOYSA OVYJNAOQXYCQCY 137.9468373191256 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0316691 1.0
0.4074272497269768 InChI=1S/C28H44O6/c1-17(2)12-23(31)34-21-13-18-19(33-24(32)15-22(29)30)14-20-25(3,4)8-7-9-27(20,6)28(18)11-10-26(21,5)16-28/h17-21H,7-16H2,1-6H3,(H,29,30) 1144.0;796.0 2 112.0484:[C]([C])[C]C(=O)O[C][C];351.1709:[C]1[C]C2([C])[C][C]1[C]([C][C]2OC([C][C]([C])[C])=O)[C]([C])OC([C]C(=O)[O])=O 476.313789128 CNP0160716 C28H44O6 112.0484:[C6H9O2-H]+;351.1709:[C19H28O6-H]+ UHFFFAOYSA KHLDBCBSYZXYCX 111.00720828269856 112.0484_999.0;351.1709_999.0 2 11 1264 1264_CNP0160716 0.6874985052257273
0.3371904051260769 InChI=1S/C28H44O6/c1-14-9-23(34-26(33)18(14)13-29)15(2)19-5-6-20-25-21(7-8-27(19,20)3)28(4)16(11-22(25)31)10-17(30)12-24(28)32/h15-17,19-25,29-32H,5-13H2,1-4H3 708.0;808.0;908.0;796.0;348.0 2 112.0484:C([C])([C])=C([C][O])[C]=O;125.0557:C=1([C])[C][C]OC(C1[C])=O;126.0657:C=1([C])[C][C]OC(C1[C])=O;156.0754:[C]=1[C][C]([C][C])OC(C1[C][O])=O;170.091:C=1([C])[C][C]([C][C])OC(C1[C][O])=O 476.313789128 CNP0375120 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H7O2+H]+H+;126.0657:[C7H7O2+2H]+H+;156.0754:[C8H10O3+H]+H+;170.091:[C9H13O3]+H+ UHFFFAOYSA SDKCDRJQTROCMC 91.87055003768336 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0375120 0.868503402268801
0.3348496593146141 InChI=1S/C28H44O6/c1-14-22-21(34-24(14)23(31)15(2)25(3,4)32)13-28(33)18-12-20(30)19-11-16(29)7-9-26(19,5)17(18)8-10-27(22,28)6/h12,14-17,19,21-24,29,31-33H,7-11,13H2,1-6H3 1144.0;1044.0;1044.0;1256.0 2 112.0484:[C]1([C])[C][C]O[C]1[C][O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];301.1429:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C][C]([C]C34[O])[O])[C]12)=O)[O] 476.313789128 CNP0346934 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;301.1429:[C18H23O4-2H]+ UHFFFAOYSA YEMLNZKGKQAXTR 91.23279284789297 112.0484_999.0;125.0557_858.5;126.0657_842.9;301.1429_874.1 4 11 1264 1264_CNP0346934 0.9180163205825733
0.2815119470274834 InChI=1S/C28H44O6/c1-18(2)16-25(31)33-15-13-19(3)8-10-21-20(4)9-11-22-27(5,6)23(12-14-28(21,22)7)34-26(32)17-24(29)30/h9,13,18,21-23H,8,10-12,14-17H2,1-7H3,(H,29,30) 696.0;796.0;696.0;1156.0;1156.0 2 112.0484:[C]([C]=C([C])[C])O[C]=O;125.0557:[C]([C]=C([C])[C])OC([C])=O;126.0657:[C]([C]=C([C])[C])OC([C])=O;156.0754:[C]([C])([C]([C])[C])OC([C][C]=O)=O;170.091:[C][C][C]([C]([C])[C])OC([C][C]=O)=O 476.313789128 CNP0188496 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H10O3+H]+H+;170.091:[C9H12O3+H]+H+ UHFFFAOYSA PTXFILVMPVEYCP 76.70045476508716 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0188496 0.9048070835255505
0.2780492292341183 InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3 896.0;1244.0;1144.0;696.0;960.0 2 112.0484:[C]([C])[C]1[C]([C]([C])[O])O1;125.0557:[C]([C])[C]1[C](C([C])([C])[O])O1;126.0657:[C]([C])[C]1[C](C([C])([C])[O])O1;156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.313789128 CNP0173954 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA XOSHHFGXQBEREG 75.7570062461924 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0173954 0.8974502574451363
0.2780492292341183 InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3 896.0;1244.0;1144.0;696.0;960.0 2 112.0484:[C](=[C])[C][C]([C]([C])[O])[O];125.0557:[C](=[C])[C][C](C([C])([C])[O])[O];126.0657:[C](=[C])[C][C](C([C])([C])[O])[O];156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.313789128 CNP0276692 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA OQDKHYZVFZGSRC 75.7570062461924 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0276692 0.7694802718238867
0.2725379711035638 InChI=1S/C28H44O6/c1-23(2)10-9-22(34-23)27(6,32)20-8-12-28(33)17-13-21(31)26(5)15-19(30)18(29)14-25(26,4)16(17)7-11-24(20,28)3/h13,16,18-20,22,29-30,32-33H,7-12,14-15H2,1-6H3 1492.0;1244.0;896.0;1044.0;696.0 2 112.0484:[C]([C])[C]([C]=[C][C]=O)[O];125.0557:[C]1([C][C][C]([C])[C][C]1[O])[O];126.0657:[C]1[C][C]([C]([C])[O])O[C]1[C];156.0754:[C]1([C][C]C([C])([C][C]1[O])[C]=O)[O];170.091:[C]1([C][C]([C])C([C])([C][C]1[O])[C]=O)[O] 476.313789128 CNP0408955 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H14O3]+ UHFFFAOYSA KICMRZXHSKPALS 74.25541453967756 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0408955 0.8670422031018263
0.2688822053352345 InChI=1S/C28H44O6/c1-15-14-34-23(16(15)2)24(31)27(5,32)22-8-11-28(33)19-13-21(30)20-12-17(29)6-9-25(20,3)18(19)7-10-26(22,28)4/h13,15-18,20,22-24,29,31-33H,6-12,14H2,1-5H3 896.0;1044.0;1044.0;896.0;1144.0 2 112.0484:[C]1[C]O[C]([C]1[C])[C][O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];156.0754:[C]1[C]O[C]([C]1[C])[C]([C]([C])[O])[O];170.091:[C]1[C]O[C]([C]1[C])[C](C([C])([C])[O])[O] 476.313789128 CNP0414568 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;156.0754:[C8H14O3-2H]+;170.091:[C9H15O3-H]+ UHFFFAOYSA FBQJWZJYUOWAOR 73.25936836861356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0414568 0.8827270522395235
0.2688822053352345 InChI=1S/C28H44O6/c1-15(2)26(5,31)22-23(34-22)27(6,32)21-9-12-28(33)18-14-20(30)19-13-16(29)7-10-24(19,3)17(18)8-11-25(21,28)4/h14-17,19,21-23,29,31-33H,7-13H2,1-6H3 896.0;1044.0;1044.0;896.0;1144.0 2 112.0484:[C]([C])C([C])([C]1[C]O1)[O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];156.0754:[C]([C])C([C])([C]1[C]([C]([C])[O])O1)[O];170.091:[C]([C])C([C])([C]1[C](C([C])([C])[O])O1)[O] 476.313789128 CNP0416388 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;156.0754:[C8H14O3-2H]+;170.091:[C9H15O3-H]+ UHFFFAOYSA HWKATTPWOQQTHS 73.25936836861356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0416388 0.8880502526599234
0.2675502875209932 InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31) 1044.0;796.0;696.0;1156.0;1392.0 2 112.0484:[C]1([C][C][C][C]1)C(=O)[O];125.0557:[C]1([C][C][C]([C])[C]1)C(=O)[O];126.0657:[C]1([C][C][C]([C])[C]1)C(=O)[O];156.0754:[C]1[C]C([C]([C])[O])([O])OC1([C])[C];170.091:[C]1([C][C]C([C])([C]1)[C][C][O])C(=O)[O] 476.313789128 CNP0160501 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H13O3-H]+;170.091:[C9H13O3]+H+ UHFFFAOYSA IKUDQPFFVCXXCD 72.8964754145463 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0160501 0.6544249879136119
0.2483915352629808 InChI=1S/C28H44O6/c1-15(2)28(32)14-27(34-26(28,5)31)13-20-22(33-27)12-19-23-18(7-9-25(19,20)4)24(3)8-6-17(29)10-16(24)11-21(23)30/h15-20,22-23,29,31-32H,6-14H2,1-5H3 1268.0;1492.0;1268.0;1068.0;1068.0 2 112.0484:[C]([C])([C])[C]([C]([C])[O])[O];125.0557:[C]([C][C]([C])[O])[C]C([C])=O;126.0657:[C]([C])([C])C([C])([C]([C])[O])[O];156.0754:[C]([C])([C])C1([C][C]([O])O[C]1[C])[O];170.091:[C]([C])([C])C1([C]C([C])([O])O[C]1[C])[O] 476.3137891279999 CNP0358302 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H10O2-H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+ UHFFFAOYSA YLCFEFNNOREETN 67.67650153266437 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0358302 0.6152939472359308
0.2441052636380714 InChI=1S/C28H44O6/c1-17(29)32-16-23(34-19(3)31)15-21-7-9-25-24-8-6-20-14-22(33-18(2)30)10-12-27(20,4)26(24)11-13-28(21,25)5/h20-26H,6-16H2,1-5H3 1144.0;1244.0;1144.0;1156.0;1439.0 2 112.0484:C([C])(=O)O[C][C][C][C];125.0557:[C][C][C][C][C]OC([C])=O;126.0657:[C][C][C][C][C]OC([C])=O;156.0754:[C][C][C][C][C]([C][O])OC([C])=O;170.091:[C]([C])O[C][C]([C][C][C])OC([C])=O 476.313789128 CNP0385801 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H13O3-H]+;170.091:[C9H14O3]+ UHFFFAOYSA BOYQPOFEDKDDIM 66.50866838615447 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0385801 0.5815490818905792
0.1896749510716498 InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3 1144.0;696.0;960.0 2 112.0484:[C]1[C][C]([C]([C][C]1)[O])[O];156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.3137891279999 CNP0234971 C28H44O6 112.0484:[C6H9O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA NDYZFUAVUBZOEK 51.678641558046905 112.0484_999.0;156.0754_811.7;170.091_718.0 3 11 1264 1264_CNP0234971 0.8296890156871711
0.183782589645601 InChI=1S/C28H44O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-21,29,31-32H,8-14H2,1-7H3 1144.0;1244.0;1144.0;1144.0 2 112.0484:[C]([C][C][C])C(=O)O[C];125.0557:[C]([C][C][C][C])C(=O)O[C];126.0657:[C]([C][C][C][C])C(=O)O[C];156.0754:[C]([C][C][C][C][C][O])C(=O)O[C] 476.313789128 CNP0322445 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H13O3-H]+ UHFFFAOYSA PQDHZHNZOGGMSA 50.073214840671824 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7 4 11 1264 1264_CNP0322445 0.7599491871714055
0.1218102351732757 InChI=1S/C28H44O6/c1-16(6-11-26(31)32)22-9-10-23-21-8-7-19-14-20(33-17(2)29)12-13-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-25H,6-15H2,1-5H3,(H,31,32) 1144.0;1244.0;1144.0 2 112.0484:[C]([C][C][C][C])C(=O)[O];125.0557:[C][C][C][C][C][C]C(=O)[O];126.0657:[C][C][C][C][C][C]C(=O)[O] 476.3137891279999 CNP0197651 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+ UHFFFAOYSA LUOPZKZFPIQXAL 33.188291052956046 112.0484_999.0;125.0557_858.5;126.0657_842.9 3 11 1264 1264_CNP0197651 0.534768581098869
0.0 InChI=1S/C28H44O6/c1-2-3-7-13-25(30)17-16-24(18-22-11-10-14-26(31)19-22)23(20-27(32)21-29)12-8-5-4-6-9-15-28(33)34/h10-11,14,16-17,19,25,27,29-32H,2-9,12-13,15,18,20-21H2,1H3,(H,33,34) 2 476.3137891279999 CNP0189639 C28H44O6 UHFFFAOYSA XRCWKFUNHPNUCU 0.0 0 11 1264 1264_CNP0189639 0.3677652957820672
1.0 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(17-32)14-18(2)25(33)21(5)28(35)36-24-13-12-20(4)29(6)15-23(19(3)16-31)26(34)27-30(24,29)37-27/h14,20-22,24-25,27,31-33H,7-13,15-17H2,1-6H3 908.0;708.0;708.0;1044.0;1044.0;808.0;708.0;1256.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:C([C])(=[C])[C]([C]([C])[C]=O)[O];143.0703:C([C])(=[C])[C]([C]([C])C(=O)[O])[O];155.0671:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];156.0751:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];169.0842:C([C])(=[C][C][C][O])[C]([C]([C])[C]=O)[O];243.1613:[C]([C])[C][C][C]([C]=C([C])[C]([C]([C])C(=O)[O])[O])[C][O];297.241:[C]([C])[C][C][C][C][C]([C]=C([C])[C]([C]([C])C(=O)O[C][C][C])[O])[C];435.2399:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C][O])C([C]3C2([C]1OC([C]([C])[C](C([C])=[C][C][C][O])[O])=O)O3)=O 520.340003876 CNP0270608 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA IXRROYUXUCVNJP 299.3321934614578 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0270608 0.9121512386045909
1.0 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,20-25,27,31-32,34H,3,7-13,15-17H2,1-2,4-6H3 908.0;708.0;708.0;1044.0;1044.0;808.0;708.0;1256.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:C([C])(=[C])[C]([C]([C])[C]=O)[O];143.0703:C([C])(=[C])[C]([C]([C])C(=O)[O])[O];155.0671:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];156.0751:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];169.0842:C([C])(=[C][C][C][O])[C]([C]([C])[C]=O)[O];243.1613:[C]([C])[C][C][C]([C]=C([C])[C]([C]([C])C(=O)[O])[O])[C][O];297.241:[C]([C])[C][C][C][C][C]([C]=C([C])[C]([C]([C])C(=O)O[C][C][C])[O])[C];435.2399:[C]1[C][C]([C])C2([C])[C][C]3C(=[C])[C]OC3([C]4C2([C]1OC([C]([C])[C](C([C])=[C][C][C][O])[O])=O)O4)[O] 520.340003876 CNP0319619 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA KCXXIPPRZXVLRU 299.3321934614578 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0319619 0.9576147519819351
0.9885874110794846 InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1 696.0;896.0;796.0;840.0;896.0;435.0;683.0;896.0;460.0 2 109.1009:[C]([C])[C][C]=[C][C][C]=[C];126.0649:[C]([C])[C][C][C]C(=O)O[C];143.0703:[C]([C])[C][C]C(=O)O[C][C][O];155.0671:[C]([C][N+]([C])[C])O[P](=O)[O];156.0751:[C]([C])[C][C][C]C(=O)O[C][C][O];169.0842:[C]([C][N+]([C])([C])[C])O[P](=O)[O];243.1613:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O];297.241:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C][O];435.2399:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP(=O)([O])[O])[O] 520.33976602209 CNP0012462 C26H51NO7P+ 109.1009:[C8H12]+H+;126.0649:[C7H12O2-2H]+;143.0703:[C7H12O3-H]+;155.0671:[C4H11NO3P+2H]+H+;156.0751:[C8H14O3-2H]+;169.0842:[C5H14NO3P+H]+H+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C21H38O7P+H]+H+ UHFFFAOYSA SPJFYYJXNPEZDW 295.916038186806 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0012462 0.7135326361632869
0.946505628977111 InChI=1S/C30H48O7/c1-7-8-9-10-11-12-25(33)37-24-15-22(32)17(2)14-23-27-26-21(13-18(3)28(27)35-20(5)31)19(4)16-34-30(24,6)29(26)36-23/h14,18-19,21-24,26-29,32H,7-13,15-16H2,1-6H3 1303.0;908.0;1044.0;1044.0;1044.0;1044.0;1404.0;1392.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:[C]([C])[C][C][C][C]C(=O)[O];143.0703:[C]([C])[C]C(=O)O[C][C][C][O];155.0671:C([C])(=[C])[C]([C][C]OC([C])=O)[O];156.0751:C([C])(=[C])[C]([C][C]OC([C])=O)[O];169.0842:[C]([C])C(=O)O[C][C][C](C([C])=[C])[O];243.1613:[C]([C])[C][C][C][C][C]C(=O)O[C]C([C])([C][O])O[C];297.241:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C])O[C][C]([C])[C][C][C][C];435.2399:C1([C])=[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C])=O)[C]([C])[C]OC([C])([C]([C][C]1[O])OC([C])=O)[C]4O2 520.340003876 CNP0433185 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H13O3]+;243.1613:[C13H22O4]+H+;297.241:[C18H32O3]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA QLCBZTMUCJFRTQ 283.3196060453354 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0433185 0.9553006645505553
0.946505628977111 InChI=1S/C30H48O7/c1-7-8-9-10-11-12-25(33)37-24-15-22(32)17(2)14-23-27-26-21(13-18(3)28(27)35-20(5)31)19(4)16-34-30(24,6)29(26)36-23/h18-19,21-24,26-29,32H,2,7-16H2,1,3-6H3 1303.0;908.0;1044.0;1044.0;1044.0;1044.0;1404.0;1392.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:[C]([C])[C][C][C][C]C(=O)[O];143.0703:[C]([C])[C]C(=O)O[C][C][C][O];155.0671:[C]([C])C(=O)O[C][C][C]([C]=[C])[O];156.0751:[C]([C])C(=O)O[C][C][C]([C]=[C])[O];169.0842:[C]([C])[C]C(=O)O[C][C][C]([C]=[C])[O];243.1613:[C]([C])[C][C][C][C][C]C(=O)O[C]([C][C][O])[C]([C])[O];297.241:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C])O[C][C]([C])[C][C][C][C];435.2399:C1(=[C])[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C])=O)[C]([C])[C]OC([C])([C]([C][C]1[O])OC([C])=O)[C]4O2 520.340003876 CNP0436740 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H13O3]+;243.1613:[C13H23O4]+;297.241:[C18H32O3]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA ZVORBLAOXAGZMU 283.3196060453354 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0436740 0.9402917737800625
0.9379661850319384 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(32)29(33)37-27-18(3)15-21-19(4)16-34-30(6)24(35-20(5)31)13-12-17(2)14-23-26(27)25(21)28(30)36-23/h18-19,21-28,32H,2,7-16H2,1,3-6H3 1504.0;696.0;808.0;1244.0;1144.0;1244.0;1404.0;1504.0;348.0 2 109.1009:[C]([C])[C][C]([C]([C])[C])[C];126.0649:[C]([C][C]=[C])[C]OC([C])=O;143.0703:[C]([C])[C][C][C][C](C(=O)[O])[O];155.0671:[C]([C])[C][C][C][C](C(=O)O[C])[O];156.0751:[C]([C])[C][C][C][C](C(=O)O[C])[O];169.0842:[C]([C])[C][C][C](C(=O)O[C][C][C])[O];243.1613:[C]([C])[C][C][C][C][C](C(=O)O[C]([C][C])[C][C][O])[O];297.241:[C]([C])[C][C][C][C][C](C(=O)O[C]1[C]([C])[C][C]([C]([C])[C])[C][C]1)[O];435.2399:[C]1[C]C(=[C])[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C][O])=O)[C]([C])[C]OC([C])([C]1OC([C])=O)[C]4O2 520.340003876 CNP0132024 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H22O4]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA OJXCHKWDESBHLR 280.76347555828573 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0132024 0.9241949382172883
0.8056823465374277 InChI=1S/C30H48O7/c1-16(2)8-9-24-29(7,37-26(3,4)36-24)23-10-11-30(35)18-13-19(31)17-12-20(32)21(33)14-27(17,5)25(18)22(34)15-28(23,30)6/h13,16-17,20-25,32-35H,8-12,14-15H2,1-7H3 1268.0;896.0;1144.0;796.0;696.0;960.0;696.0;696.0 2 109.1009:[C]([C][C]([C])[C])[C][C][C];126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C]([C])[C])[C]1C([C])([C]2[C][C][C](C2([C])[C])[O])OC([C])([C])O1;435.2399:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]([C])O5 520.340003876 CNP0381673 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H32O3]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA HNFIAGLFDMBJTE 241.16666402222256 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0381673 1.0
0.7748380166687566 InChI=1S/C30H48O7/c1-10-18(4)26(33)36-17-30-16-23(37-27(34)19(5)11-2)25(32)28(7,8)24(30)15-22(31)20(6)21(30)13-14-29(9,35)12-3/h11-12,18,21-25,31-32,35H,3,6,10,13-17H2,1-2,4-5,7-9H3 696.0;696.0;796.0;696.0;1044.0;1492.0;1592.0;796.0 2 126.0649:[C]([C])=C([C])C(=O)O[C][C];143.0703:[C]([C])=C([C])C(=O)O[C][C][O];155.0671:[C]([C])=C([C])C(=O)O[C]([C])[C][O];156.0751:[C]([C])=C([C])C(=O)O[C]([C])[C][O];169.0842:C([C])(=[C])C(=O)O[C][C]([C]([C])[C])[O];243.1613:[C]([C])=C([C])C(=O)O[C][C](C([C])([C])[C][C][C][O])[O];297.241:[C]([C])[C]([C])C(=O)O[C][C]([C][C][C]C([C])([C]=[C])[O])[C][C]([C])[C];435.2399:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C]([C]([C]C12[C]OC([C][C])=O)O[C]=O)[O])[O])[O] 520.340003876 CNP0391865 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA KXHZCFPKKKKXCN 231.9339631067845 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0391865 0.8667631983279286
0.7491074215518959 InChI=1S/C30H48O7/c1-19-16-25-11-8-12-26(32)23(5)22(4)17-28(33)36-27(14-13-20(2)24(6)31)21(3)10-9-15-29(7,34)30(35,18-19)37-25/h8-9,12,15,17,20-21,23-27,31-32,34-35H,1,10-11,13-14,16,18H2,2-7H3 1056.0;696.0;708.0;796.0;696.0;708.0;1144.0;1516.0;1244.0 2 109.1009:[C]([C]=[C])[C]([C])[C][C][C];126.0649:C1(=[C])[C][C]([C])O[C]([C]1)[O];143.0703:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0671:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];156.0751:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];169.0842:[C](=[C])[C]([C]([C])C([C])=[C]C(=O)[O])[O];243.1613:[C]([C][C][C]([C])[O])[C]OC([C]=C([C])[C]([C])[C][O])=O;297.241:[C]([C]=[C]C([C])([C]([C][C]=[C])[O])[O])[C]([C])[C][C][C][C]([C])[C]([C])[O];435.2399:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C]([C])[C]([C][C][C][C]([C])[O])O[C]=O 520.340003876 CNP0115571 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H12O3]+H+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA BTUZAAZFJXYEDV 224.2319676313859 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0115571 0.7698523499268869
0.7273129798754442 InChI=1S/C30H48O7/c1-25(2)12-13-30(24(36)37)18(31)14-28(6)15(19(30)21(25)33)8-9-17-27(28,5)11-10-16-26(3,4)22(34)20(32)23(35)29(16,17)7/h8,16-23,31-35H,9-14H2,1-7H3,(H,36,37) 1492.0;1492.0;1392.0;1044.0;1044.0;796.0;1492.0;1492.0;1044.0 2 109.1009:[C]([C][C][C]([C])[C])[C][C];126.0649:[C]([C][C]([C])[C])[C]C(=O)[O];143.0703:[C]([C][C][C])([C]([C])C(=O)[O])[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C]C([C])([C])[C]([C]C1([C]([C][C][C])[O])C(=O)[O])[O];297.241:[C]1([C])C([C])([C])[C]([C]([C](C1([C])[C]([C])C([C])([C])[C]([C])[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C]([C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C]([C](C4([C])[C]13)[O])[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0132036 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H11O2-H]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA XXPNPMLVHWOJCT 217.70818959910585 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0132036 0.9866491963402895
0.712770029125284 InChI=1S/C30H48O7/c1-7-9-11-26(34)36-23-18-21(4)22(14-13-20(3)17-25(32)33)29(5)16-15-24(30(6,19-31)28(23)29)37-27(35)12-10-8-2/h17,23-24,28,31H,7-16,18-19H2,1-6H3,(H,32,33) 1244.0;960.0;1044.0;1244.0;1144.0;1244.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];143.0703:[C]([C])C(=O)O[C][C]([C])[C][O];155.0671:[C]([C])[C]C(=O)O[C][C]([C])[C][O];156.0751:[C]([C])[C]C(=O)O[C][C]([C])[C][O];169.0842:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C][O];297.241:[C]([C])[C][C]C(=O)O[C]1[C][C][C]([C])[C]([C][C][C][C])C1([C])[C][O];435.2399:[C]([C])C(=O)O[C]1[C]C([C])=C([C][C]C([C])=[C]C(=O)[O])C2([C])[C][C][C](C([C])([C][O])[C]12)O[C]=O 520.340003876 CNP0055312 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;143.0703:[C7H11O3]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA KIFKISDCXCJBAX 213.3550162516584 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0055312 0.9043628145449307
0.712770029125284 InChI=1S/C30H48O7/c1-18(2)13-26(34)36-23-16-21(6)22(10-9-20(5)15-25(32)33)29(7)12-11-24(30(8,17-31)28(23)29)37-27(35)14-19(3)4/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33) 1244.0;960.0;1044.0;1244.0;1144.0;1244.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];143.0703:[C][C][C]([C]([C])[C][O])O[C]=O;155.0671:[C]([C])[C]C(=O)O[C][C]([C])[C][O];156.0751:[C]([C])[C]C(=O)O[C][C]([C])[C][O];169.0842:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C][O];297.241:[C]1[C][C](C([C])([C][O])[C]([C][C][C][C])[C]1[C])OC([C][C]([C])[C])=O;435.2399:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C][C]([C]2C1([C])[C][C][C](C2([C])[C][O])OC([C])=O)OC([C])=O 520.340003876 CNP0272110 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;143.0703:[C7H11O3]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA CSDQOTFCWULKIP 213.3550162516584 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0272110 0.8935117222552057
0.7108521207539007 InChI=1S/C30H48O7/c1-10-19(3)26(33)36-21(5)30(9,35)27(34)37-22-16-28(6,7)24-14-12-20(4)23(29(24,8)17-22)13-11-18(2)15-25(31)32/h10,12,18,21-24,35H,11,13-17H2,1-9H3,(H,31,32) 1044.0;448.0;960.0;796.0;696.0;1244.0;1639.0;1520.0;1408.0 2 109.1009:[C]([C][C][C])[C]C([C])=[C];126.0649:[C]([C])=C([C])C(=O)O[C][C];143.0703:[C]([C])C(=O)O[C]([C])[C]([C])[O];155.0671:C([C])(=[C])C(=O)O[C]([C])[C]([C])[O];156.0751:C([C])(=[C])C(=O)O[C]([C])[C]([C])[O];169.0842:[C]([C][C]([C])[C])([C])OC([C]([C])[O])=O;243.1613:[C]([C])=C([C])[C]O[C]([C])C([C])(C(=O)O[C]([C])[C])[O];297.241:[C]([C][C]([C])[C]C(=O)[O])[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])[O];435.2399:[C]([C][C]([C])[C]C(=O)[O])[C]1C([C])=[C][C][C]C1([C])[C][C]OC(C([C])([C]([C])OC([C][C])=O)[O])=O 520.340003876 CNP0253965 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H20O4+2H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA IEWPUDRMTVALDE 212.78092453199417 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0253965 0.8801822054262671
0.7077555258447334 InChI=1S/C30H48O7/c1-20(2)16-28(34)37-19-29(5)17-23(31)18-30(6)24(22(4)9-11-25(29)30)10-8-21(3)14-15-36-27(33)13-12-26(32)35-7/h9,14,20,23-25,31H,8,10-13,15-19H2,1-7H3 1144.0;696.0;1044.0;808.0;908.0;808.0;1244.0;1144.0;1244.0 2 109.1009:[C]1[C]=C([C])[C][C]([C])[C]1;126.0649:[C]([C]=C([C])[C])OC([C])=O;143.0703:[C]([C][C]([C])[C]OC([C])=O)[O];155.0671:[C]([C][C]=O)C(=O)O[C][C]=[C][C];156.0751:[C]([C][C]=O)C(=O)O[C][C]=[C][C];169.0842:[C]([C][C]=O)C(=O)O[C][C]=C([C])[C];173.1303:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C][C]1[C];297.241:[C]([C])[C]C1([C])[C][C]([C]C([C])([C]OC([C][C]([C])[C])=O)[C]1[C])[O];435.2399:[C]([C]C([C])=[C][C]OC([C][C]C(=O)O[C])=O)[C]C1([C])[C][C]([C]C([C])([C]OC([C])=O)[C]1[C])[O] 520.340003876 CNP0118741 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H10O2]+;143.0703:[C7H11O3]+;155.0671:[C8H9O3+H]+H+;156.0751:[C8H9O3+2H]+H+;169.0842:[C9H11O3+H]+H+;173.1303:[C13H19-2H]+;297.241:[C18H31O3+H]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA WDSRQYYJMUONEG 211.85401398557156 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0118741 0.9038679020954279
0.6862227596040807 InChI=1S/C30H48O7/c1-7-9-11-26(34)36-19-30(6)24(37-27(35)12-10-8-2)15-16-29(5)22(14-13-20(3)17-25(32)33)21(4)18-23(31)28(29)30/h17,23-24,28,31H,7-16,18-19H2,1-6H3,(H,32,33) 1244.0;960.0;1256.0;1144.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];169.0842:[C]([C])[C][C]C(=O)O[C][C]([C])[C][O];243.1613:[C]([C])[C][C]C(=O)O[C][C]([C])[C]OC([C][C][C])=O;297.241:[C]([C])[C][C]C(=O)O[C]1[C][C][C]([C])[C]([C]([C][C][C])[O])C1([C])[C];435.2399:[C]([C])C(=O)O[C]C1([C])[C]([C][C]C2([C])C([C][C]C([C])=[C]C(=O)[O])=C([C])[C][C]([C]21)[O])O[C]=O 520.340003876 CNP0233162 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA KCUKCFFMBZZBRW 205.40856383546412 109.1009_508.6;126.0649_390.5;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 6 10 1267 1267_CNP0233162 0.9083714027142005
0.6862227596040807 InChI=1S/C30H48O7/c1-18(2)13-26(34)36-17-30(8)24(37-27(35)14-19(3)4)11-12-29(7)22(10-9-20(5)15-25(32)33)21(6)16-23(31)28(29)30/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33) 1244.0;960.0;1256.0;1144.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];169.0842:[C]([C])([C])[C]C(=O)O[C][C]([C])[C][O];243.1613:[C]([C])[C]C(=O)O[C][C]([C])[C]OC([C][C]([C])[C])=O;297.241:[C]1[C][C](C([C])([C])[C]([C]([C][C][C])[O])[C]1[C])OC([C][C]([C])[C])=O;435.2399:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C][C]([C]2C1([C])[C][C][C](C2([C])[C]OC([C])=O)OC([C])=O)[O] 520.340003876 CNP0333611 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA MMIHUTPOFPNWQF 205.40856383546412 109.1009_508.6;126.0649_390.5;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 6 10 1267 1267_CNP0333611 0.8960593288631782
0.6815357875957007 InChI=1S/C30H48O7/c1-16(2)17(3)12-26(34)29(7,35)25-9-11-30(36)20-13-22(32)21-14-23(33)24(37-18(4)31)15-27(21,5)19(20)8-10-28(25,30)6/h16,19-21,23-26,33-36H,3,8-15H2,1-2,4-7H3 1144.0;1392.0;1044.0;1044.0;796.0;1492.0;796.0 2 126.0649:[C](=[C])[C][C](C([C])([C])[O])[O];143.0703:C([C])(=O)O[C]([C])[C]([C][C])[O];155.0671:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];156.0751:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];169.0842:C([C])(=O)O[C]1[C][C]([C])[C][C][C]1[O];297.241:[C]([C])([C])C(=[C])[C][C](C([C])([C]([C])C([C])([C])C([C])([C][C])[O])[O])[O];435.2399:[C]1[C][C]2[C]([C]C([C]3[C][C]([C]([C]C23[C])O[C]=O)[O])=O)C4([C][C][C](C14[C])C([C])([C]([C])[O])[O])[O] 520.3400038759999 CNP0268284 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;297.241:[C18H31O3+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA TXDLUABFKYITFO 204.00560222350327 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 7 10 1267 1267_CNP0268284 0.90581417534495
0.6632493858426035 InChI=1S/C32H44N2O4/c1-4-23(2)17-13-11-9-7-5-6-8-10-12-14-22-29(35)38-24(3)25-18-15-20-27-30(25)33-28-21-16-19-26(32(36)37)31(28)34-27/h15-16,18-21,23-24H,4-14,17,22H2,1-3H3,(H,36,37) 896.0;1772.0;1584.0;1584.0;1584.0;348.0 2 126.0649:[C]([C])[C][C]C(=O)O[C][C];143.0703:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0671:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0751:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;169.0842:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;435.2399:[C]([C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 520.330107888 CNP0394111 C32H44N2O4 126.0649:[C7H12O2-2H]+;143.0703:[C9H4N2+2H]+H+;155.0671:[C10H7N2]+;156.0751:[C10H7N2]+H+;169.0842:[C11H8N2]+H+;435.2399:[C26H31N2O4]+ UHFFFAOYSA YIJPZBLUEREMSE 198.5318934762313 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;435.2399_717.5 6 10 1267 1267_CNP0394111 0.5063849227943008
0.6527458291611125 InChI=1S/C30H48O7/c1-8-26(33)21(3)13-9-11-20(2)12-10-14-22(4)29-23(5)15-16-27(36-24(6)31)30(7,35)18-17-25(32)19-28(34)37-29/h10,12-16,20,23,25-27,29,32-33,35H,8-9,11,17-19H2,1-7H3 696.0;696.0;696.0;796.0;696.0;796.0;1256.0;696.0;1244.0 2 109.1009:[C](=[C][C]=[C][C])[C]([C])[C];126.0649:[C](=[C][C][C])[C]OC([C])=O;143.0703:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0671:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;169.0842:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;173.1303:[C](=[C][C]=C([C])[C][C]([C])[C]=[C])[C]([C])[C];243.1613:[C](=[C][C][C])[C](C([C])([C][C][C]([C])[O])[O])OC([C])=O;435.2399:[C]([C][C]=C([C])[C][O])[C]([C])[C]=[C][C]=C([C])[C]OC([C][C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O 520.340003876 CNP0326833 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;173.1303:[C13H19-2H]+;243.1613:[C13H22O4]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA UHLANQNVPNWHDJ 195.3878408156138 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;243.1613_517.7;435.2399_717.5 9 10 1267 1267_CNP0326833 0.7414031002364094
0.6139745181950594 InChI=1S/C30H48O7/c1-25(2)9-10-30(24(36)37)17(11-25)16-7-8-20-26(3)12-19(33)23(35)27(4,15-31)22(26)18(32)13-29(20,6)28(16,5)14-21(30)34/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1144.0;1492.0;1392.0;1244.0;1144.0;1044.0;1144.0;796.0 2 109.1009:[C]1[C]C([C])([C])[C][C][C]1;126.0649:[C]([C][C]([C])[C])[C]C(=O)[O];143.0703:[C]([C][C][C])([C]([C])C(=O)[O])[O];155.0671:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];156.0751:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];169.0842:[C]1[C][C]([C])[C][C]C1([C][O])C(=O)[O];243.1613:[C]1([C][C]([C])[C][C]2[C][C]([C](C([C])([C][O])[C]12)[O])[O])[O];435.2399:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C]([C]4C([C])([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[O])[O])C(=O)[O] 520.3400038759999 CNP0226560 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H10O3]+H+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H13O3]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA KKWGQGDQEJNURS 183.78233926076888 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0226560 0.9232165967459112
0.5958801820439004 InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3 1156.0;1392.0;1044.0;1044.0;796.0;1492.0;808.0 2 126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:C([C])(=O)O[C][C]([C][C][C])[O];155.0671:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];156.0751:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];169.0842:C([C])(=O)O[C]1[C][C]([C])[C][C][C]1[O];243.1613:C([C])(=O)O[C]1[C]C([C])([C]([C])[C][C]1[O])[C][C]([C])[O];435.2399:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C]1[C]4[C][C]5[C](C4([C])[C][C]3[O])C([C])([C](O5)[O])[O])OC([C])=O)[O] 520.340003876 CNP0213406 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA HRJBSUKSBJIMML 178.36612193141346 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0213406 0.8014598585496779
0.5958801820439004 InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-23(36-30)11-19-18-9-8-17-10-22(35-16(2)31)20(32)13-27(17,5)24(18)21(33)14-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3 1156.0;1392.0;1044.0;1044.0;796.0;1492.0;808.0 2 126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:C([C])(=O)O[C]([C][C][C])[C][O];155.0671:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;156.0751:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;169.0842:C([C])(=O)O[C]1[C][C][C]([C])[C][C]1[O];243.1613:C([C])(=O)O[C]1[C][C]([C])C([C])([C][C]1[O])[C][C]([C])[O];435.2399:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C]1[C]4[C][C]5[C](C4([C])[C][C]3[O])C([C])([C](O5)[O])[O])[O])OC([C])=O 520.340003876 CNP0301006 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA CLRGSPLGNCTOOL 178.36612193141346 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0301006 0.8014598585496779
0.5811980360208939 InChI=1S/C30H48O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(19(30)21(25)33)7-8-18-28(27,5)10-9-17-26(3,15-31)22(34)20(32)23(35)29(17,18)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1044.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])C([C])([C][C][O])C(=O)[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1([C]([C]([C]([C])[C][C]1[C])[O])[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][O])[C]([C]([C](C2([C])[C][C]1[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C][C]C2([C])C3([C])[C][C][C]4[C]([C][O])[C]([C]([C](C4([C])[C]13)[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0118960 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA FUSZINQYRKOTIV 173.97128295762553 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0118960 0.9269341332122066
0.5645801307655809 InChI=1S/C30H48O7/c1-25(2)9-11-30(24(36)37)12-10-28(5)16(20(30)23(25)35)7-8-19-26(3)13-18(33)22(34)27(4,15-31)21(26)17(32)14-29(19,28)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1044.0 2 126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])C([C])([C][C][O])C(=O)[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1([C][C]([C])[C][C]2[C][C]([C](C([C])([C][O])[C]12)[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C][C]C2([C])C3([C])[C][C]([C]4[C]([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[O])C(=O)[O] 520.340003876 CNP0378355 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA LAWNQNSEWSQLCF 168.997008926818 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0378355 0.919978014517604
0.5599773196488164 InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3 1408.0;2020.0;405.0 2 109.1009:[C]([C])[C][C][C][C][C][C];243.1613:[C]1[C][C][C]N([C]1)C([C]=[C][C][C]([C]=[C])c([c][c])[c])=O;435.2399:[C]([C])[C][C][C][C]1[C]([C]=[C][C]=O)[C]([C]=[C][C]1C(N2[C][C][C][C][C]2)=O)c3[c][c]c4c([c]3)O[C]O4 520.330107888 CNP0196140 C32H44N2O4 109.1009:[C8H14-H]+;243.1613:[C16H19NO+H]+H+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA PGBYRHUXIZJVKO 167.6192393791481 109.1009_508.6;243.1613_517.7;435.2399_717.5 3 10 1267 1267_CNP0196140 0.4621923837590067
0.5337527544203466 InChI=1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])[C]([C][C]([C])[O])C(=O)[O];155.0671:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];169.0842:[C]1[C][C]([C])C([C])([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][C]([C](C2([C][O])[C][O])[O])[O])[C][C]1[C];435.2399:[C]1[C]=C2[C]([C]([C])[O])[C]([C][C]C2([C])[C]([C])[C]1C3([C])[C][C]([C](C([C][O])([C][O])[C]3)[O])[O])C(=O)[O] 520.340003876 CNP0230324 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA RIFJXBJHRYLRKR 159.76938274673716 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0230324 0.8897388071980576
0.5337527544203466 InChI=1S/C30H48O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-27(26,4)11-10-18-25(2,15-31)22(33)20(32)23(34)28(18,19)5/h7,16,18-23,31-34,37H,8-15H2,1-6H3,(H,35,36) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])[C]([C][C]([C])[O])C(=O)[O];155.0671:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];169.0842:[C]1[C][C]([C])C([C])([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][O])[C]([C]([C](C2([C])[C][C]1[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C]([C])[O])[C]([C][C]C2([C])[C]([C])[C]1C3([C])[C]C([C])([C][O])[C]([C]([C]3[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0282884 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA URUKJKAHSHXWOF 159.76938274673716 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0282884 0.9070739278950084
0.5015887433871774 InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 796.0;405.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];435.2399:[C]([C])[C][C][C][C]1[C]=[C][C]([C]([C]=[C]c2[c][c]c3c([c]2)O[C]O3)[C]1C(N4[C][C][C][C][C]4)=O)[C]=O 520.3301078879999 CNP0253442 C32H44N2O4 109.1009:[C8H14-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA VNOOPTBSKLNJEH 150.14165877366008 109.1009_508.6;435.2399_717.5 2 10 1267 1267_CNP0253442 0.4351891782568891
0.499083677782382 InChI=1S/C31H44N4O3/c1-21(17-24-18-22-7-3-4-9-28(22)35-24)25-19-27-26(31(38)11-5-8-23(25)20-31)10-12-30(27,37)13-15-34-29(32-2)33-14-6-16-36/h3-5,7-9,18,23,25-27,35-38H,1,6,10-17,19-20H2,2H3,(H2,32,33,34) 1201.0;960.0;448.0;348.0;696.0;1409.0;2120.0;1244.0 2 126.0649:[C]([C][C][O])[N]C(=N[C])[N];143.0703:[c]1[c][c]c2[c]c([C][C])nc2[c]1;155.0671:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1;156.0751:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1;169.0842:[c]1[c][c]c2[c]c([C]C(=[C])[C])nc2[c]1;173.1303:[C]([C][C][O])[N][C][N][C][C][C]([C])[O];243.1613:[C]1=[C][C][C]([C][C]1[C]([C])C(=[C])[C]c2[c][c]c([c])n2)[O];297.241:[C]1[C][C][C]([C][C][C]=[C])C1([C][C][N]C(=N[C])[N][C][C][C][O])[O] 520.341341268 CNP0094695 C31H44N4O3 126.0649:[C5H10N3O-2H]+;143.0703:[C10H8N]+H+;155.0671:[C11H10N-H]+;156.0751:[C11H10N]+;169.0842:[C12H11N]+;173.1303:[C8H15N2O2+H]+H+;243.1613:[C16H18NO+2H]+H+;297.241:[C16H28N3O2+2H]+H+ UHFFFAOYSA BVTDCDBJRAWIOT 149.39181199141183 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0094695 0.43969851471109894
0.4782240578318314 InChI=1S/C30H48O7/c1-7-18-8-10-20-19-9-11-22-25(23(32)13-15-30(22,5)21(19)12-14-29(18,20)4)37-28-27(36-17(3)31)26(34-6)24(33)16(2)35-28/h7,16,18-28,32-33H,1,8-15H2,2-6H3 696.0;1156.0;820.0;1168.0;1068.0;1244.0;1244.0 2 109.1009:[C](=[C])[C]1[C][C][C][C]1[C];126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:[C]1([C])[C]([C]([C][C]O1)O[C])[O];155.0671:[C]([C])[C][C]([C]OC([C])=O)O[C];156.0751:[C]([C])[C][C]([C]OC([C])=O)O[C];173.1303:[C](=[C])[C]1[C][C][C]2[C]([C][C])[C][C][C][C]12;435.2399:[C]1[C][C]2[C][C]([C])[C][C][C]2C3([C])[C][C][C]([C]([C]13)O[C]4[C]([C]([C]([C]O4)[O])O[C])OC([C])=O)[O] 520.340003876 CNP0082998 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;173.1303:[C13H19-2H]+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA GKECJXKITDFENW 143.14785619684113 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;173.1303_372.4;435.2399_717.5 7 10 1267 1267_CNP0082998 0.7833877691469726
0.4493889868113431 InChI=1S/C30H48O7/c1-25(2,34)12-11-24-29(7,37-26(3,4)36-24)22-9-8-18-17-14-23(33)30(35)16-21(32)20(31)15-28(30,6)19(17)10-13-27(18,22)5/h14,18-22,24,31-32,34-35H,8-13,15-16H2,1-7H3 1044.0;896.0;796.0;1056.0;1156.0;1420.0;1504.0;696.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C])[C]([C][C]1[O])[O])[O];155.0671:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];156.0751:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];169.0842:[C]1[C][C]([C])C([C][C]1[O])(C([C])=O)[O];173.1303:[C]1[C][C]2C(=[C])[C][C][C]C2([C])[C]1[C][C];297.241:[C]1[C][C]C([C])([C])[C]1C2([C])[C]([C][C]C([C])([C])[O])OC([C])([C])O2 520.340003876 CNP0201207 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H10O3]+H+;156.0751:[C8H10O3+H]+H+;169.0842:[C9H11O3+H]+H+;173.1303:[C13H18-H]+;297.241:[C18H32O3]+H+ UHFFFAOYSA KQOBFISXTUAIFI 134.51659113966147 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;297.241_999.0 8 10 1267 1267_CNP0201207 0.8478772557190105
0.4466375579329131 InChI=1S/C26H44N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,13,15,17,19-20,22H,8-12,14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29) 1101.0;1001.0;896.0;960.0 2 155.0671:[C]([C])[C][C](C(=O)[O])N=C([C])[O];156.0751:[C]([C])[C][C](C(=O)[O])N=C([C])[O];173.1303:[C]([C][C][C]N=[C][O])[C][N]C(=[N])[N];435.2399:[C]([C])=C1[C]N([C]([C]1[C])C(=N[C]([C])C(=O)[O])[O])C([C]([C][C][C][C][N]C(=[N])[N])N=C([C])[O])=O 520.3373185080001 CNP0352110 C26H44N6O5 155.0671:[C7H10NO3-H]+;156.0751:[C7H10NO3]+;173.1303:[C7H14N4O+2H]+H+;435.2399:[C20H31N6O5]+ UHFFFAOYSA GJZRJQAXSVMSAB 133.6929998983278 155.0671_699.3;156.0751_581.2;173.1303_372.4;435.2399_717.5 4 10 1267 1267_CNP0352110 0.4052838025751619
0.4422905445299098 InChI=1S/C30H48O7/c1-17(18(2)32)7-10-30(25(36)37)12-11-28(5)19(14-30)20(33)13-23-26(3)15-21(34)24(35)27(4,16-31)22(26)8-9-29(23,28)6/h14,17,20-24,31,33-35H,7-13,15-16H2,1-6H3,(H,36,37) 1492.0;1144.0;1144.0;796.0;696.0;796.0;1392.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C][C]C([C])=O)[C]C(=O)[O];155.0671:[C]([C][C]([C])C([C])=O)[C]C(=O)[O];156.0751:[C]([C][C]([C])C([C])=O)[C]C(=O)[O];169.0842:[C]([C][C]([C])C([C])=O)[C]([C])C(=O)[O];243.1613:[C]([C][C]C1([C])[C][C]([C](C([C])([C][O])[C]1[C])[O])[O])[O];297.241:[C]1([C]C([C])([C]([C])C([C])([C][O])[C]1[O])[C]([C])C([C])([C])[C]([C])[C])[O] 520.340003876 CNP0263024 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H11O2-H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;243.1613:[C13H23O4]+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA QVLUGJREHBIRPE 132.3917988414005 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0263024 0.8280604888552909
0.4202009336991605 InChI=1S/C30H48O7/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(35)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-22(34)30(17,24(36)37)14-21(25)33/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1392.0;1592.0;1392.0;1044.0;1044.0;796.0;1492.0;1492.0 2 109.1009:[C][C]=[C][C][C][C]([C])[C];126.0649:[C]([C][C]([C])[C][C])([C][O])[O];143.0703:[C]([C][C]C(=O)[O])([C]([C])[C])[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C]C([C])([C])[C]([C]C1([C]([C][C][C])[O])C(=O)[O])[O];297.241:[C]1([C]C([C])([C]([C])C([C])([C][O])[C]1[O])[C]([C])C([C])([C])[C]([C])[C])[O] 520.340003876 CNP0143376 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA FRMJDUXGDCKLNQ 125.77966717872232 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0143376 0.8391042035247921
0.3817026432403596 InChI=1S/C32H44N2O4/c1-19-15-25-21-7-3-11-33(27(35)17-19)13-5-9-23(21)31(37)29(25)30-26-16-20(2)18-28(36)34-12-4-8-22(26)24(32(30)38)10-6-14-34/h19-20,23-24,29-30H,3-18H2,1-2H3 1349.0;1349.0;1191.0;1449.0 2 109.1009:[C]([C][C])[C]=[C][C][C][C];126.0649:[C]([C][C][N][C]=O)[C][C]=O;243.1613:[C]1[C][C]N2[C][C][C][C]3C1=C([C][C]([C])[C][C]2)[C]C3=O;435.2399:[C]1[C][C]N([C][C])C([C][C]([C])[C]C2=C([C])[C]1C([C]2[C]3C([C][C]([C])[C][C]=O)=C([C])[C]C3=O)=O)=O 520.330107888 CNP0206895 C32H44N2O4 109.1009:[C8H12]+H+;126.0649:[C6H7NO2]+H+;243.1613:[C16H22NO-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA MJIROACEKGJSGD 114.25588945117312 109.1009_508.6;126.0649_390.5;243.1613_517.7;435.2399_717.5 4 10 1267 1267_CNP0206895 0.4111140784157364
0.3805035075984407 InChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3 1570.0;1349.0;1191.0;1449.0 2 109.1009:[C]([C][C])[C][C][C][C][C];126.0649:[C]([C][C][N][C]=O)[C][C]=O;243.1613:[C]1[C][C]N2[C][C][C][C]3C1=C([C][C]3)[C][C]([C])[C]C2=O;435.2399:[C]1[C][C]N([C][C])C([C][C]([C])[C](C=2[C]C([C]1C2[C])=O)[C]([C]([C])[C][C]=O)C=3[C]C([C]C3[C])=O)=O 520.330107888 CNP0421712 C32H44N2O4 109.1009:[C8H13]+;126.0649:[C6H7NO2]+H+;243.1613:[C16H22NO-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA NKORDQHTEAGHPH 113.89694954921973 109.1009_508.6;126.0649_390.5;243.1613_517.7;435.2399_717.5 4 10 1267 1267_CNP0421712 0.412044574929463
0.3695222288150133 InChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3 896.0;1144.0;796.0;696.0;960.0;1144.0 2 126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C][C])[C]1C([C])([C]2[C][C][C](C2([C])[C][C])[O])OC([C])([C])O1 520.340003876 CNP0243357 C30H48O7 126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA SFPZTLYGGVFTEJ 110.60989928396462 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 6 10 1267 1267_CNP0243357 0.8270068707634713
0.361907797001555 InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3 896.0;1144.0;796.0;696.0;960.0;1256.0 2 126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C]1C([C])([C]2[C][C][C](C2([C])[C])[O])OC([C])([C])O1)[C]([C])[C] 520.340003876 CNP0264723 C30H48O7 126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H30O3+2H]+H+ UHFFFAOYSA GXNNYSDWRVKVJY 108.33065470727946 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 6 10 1267 1267_CNP0264723 0.8238195321264646
0.3556064185771388 InChI=1S/C30H48O7/c1-16(24(34)15-29(6,36)27(3,4)35)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)37-17(2)31/h12,16,20-26,33-36H,8-11,13-15H2,1-7H3 1044.0;908.0;1492.0;1392.0;1492.0;1156.0;1144.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;126.0649:[C][C]C([C])(C([C])([C])[O])[O];143.0703:C([C])(=O)O[C]([C][C]=O)[C][C];155.0671:C([C])(=O)O[C]([C][C]=O)[C]([C])[C];156.0751:C([C])(=O)O[C]([C][C]=O)[C]([C])[C];169.0842:C1(=[C]C([C][C]([C]1[C])[O])=O)[C][C][O];297.241:[C]1[C][C]([C][C]([C]C([C])(C([C])([C])[O])[O])[O])C2([C])[C][C][C][C][C]12 520.340003876 CNP0134787 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H10O3]+H+;156.0751:[C8H10O3+H]+H+;169.0842:[C9H11O3+H]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA LENKRKAUGZSJTK 106.44444928166826 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 7 10 1267 1267_CNP0134787 0.7993026712086071
0.3382094597008142 InChI=1S/C30H48O7/c1-16(13-19(31)24(33)27(4,5)36)17-9-11-29(7)18(17)14-20-23-28(6,15-22(32)37-20)21(10-12-30(23,29)8)26(2,3)25(34)35/h16,19-21,23-24,31,33,36H,9-15H2,1-8H3,(H,34,35) 1144.0;1392.0;1508.0;1404.0;1404.0;1492.0 2 109.1009:[C]1[C]C([C][C])=[C][C]1[C];126.0649:[C]1([C])[C][C]([C])[C]C(=O)O1;156.0751:[C]([C][C]([C](C([C])([C])[O])[O])[O])[C];169.0842:[C]([C][C]([C])[C]C([C])([C])C(=O)[O])=O;243.1613:[C]([C])([C][C]([C](C([C])([C])[O])[O])[O])C([C])=[C][C][C][O];297.241:[C]([C])([C][C]([C](C([C])([C])[O])[O])[O])C([C])=C([C])C([C])([C])[C]([C])[C] 520.340003876 CNP0113885 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H9O2]+H+;156.0751:[C8H14O3-2H]+;169.0842:[C9H13O3]+;243.1613:[C13H22O4]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA KKXUNIAWSGXCIU 101.23697942165924 109.1009_508.6;126.0649_390.5;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 6 10 1267 1267_CNP0113885 0.7518530122903836
0.2727819997141375 InChI=1S/C30H48O7/c1-16-13-30(37-28(16,5)15-35-17(2)31)29(6,34)25-23(36-30)12-21-20-8-7-18-11-19(32)9-10-26(18,3)24(20)22(33)14-27(21,25)4/h16,18-25,32-34H,7-15H2,1-6H3 1056.0;1156.0;808.0;1056.0;1056.0;808.0;1616.0 2 109.1009:[C]1[C][C][C][C]([C])[C]1[C];126.0649:[C]([C])[C]([C])[C]OC([C])=O;143.0703:[C]([C])C([C])([C]OC([C])=O)[O];155.0671:[C]1[C][C]OC1([C])[C]OC([C])=O;156.0751:[C]1[C][C]OC1([C])[C]OC([C])=O;169.0842:[C]1([C])[C][C]OC1([C])[C]OC([C])=O;243.1613:[C]1([C])[C][C](C([C])([C][C])[O])OC1([C])[C]OC([C])=O 520.340003876 CNP0434891 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H20O4+2H]+H+ UHFFFAOYSA VFXIZWMIPABMPB 81.65243431123554 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 7 10 1267 1267_CNP0434891 0.6390051503952762
0.2459871547132258 InChI=1S/C30H48O7/c1-25(2,36)10-9-21(34)30(8,37)23-20(33)15-29(7)22-18(31)13-16-17(14-19(32)24(35)26(16,3)4)27(22,5)11-12-28(23,29)6/h13,17,19-20,22-24,32-33,35-37H,9-12,14-15H2,1-8H3 1308.0;796.0;1244.0;1144.0;1144.0;1392.0 2 126.0649:[C]1[C][C]([C]([C]([C])[C]1)[O])[O];143.0703:[C]([C]C([C]([C])[O])=O)[C]([C])[O];155.0671:[C][C]C(C([C])([C][C]([C])[O])[O])=O;156.0751:[C][C]C(C([C])([C][C]([C])[O])[O])=O;169.0842:C1(=[C][C]=O)[C][C][C]([C]([C]1[C])[O])[O];243.1613:[C]([C]C(C([C])([C]([C]([C])[O])[C][C])[O])=O)C([C])([C])[O] 520.3400038759999 CNP0225778 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H11O3+H]+H+;243.1613:[C13H23O4]+ UHFFFAOYSA RVJJXMIGCLEWAG 73.63187458365286 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0225778 0.7704164666954154
0.2424848800718358 InChI=1S/C30H48O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-19,21-23,31-32,34-35H,8-14H2,1-7H3,(H,36,37) 1656.0;796.0;1244.0;1144.0;1244.0;1392.0 2 126.0649:[C]([C][C][O])[C]([C])[C][C]=O;143.0703:[C][C][C]([C][C]([C])C(=O)[O])[O];155.0671:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C];156.0751:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C];169.0842:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C][C];243.1613:[C]([C])([C][C]([C][C]([C])C(=O)[O])[O])[C]([C][C][O])[C][C] 520.340003876 CNP0357157 C30H48O7 126.0649:[C7H9O2]+H+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H23O4]+ UHFFFAOYSA ZRNXURLYNFMZRS 72.58353103314114 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0357157 0.780147348533222
0.2417061943248898 InChI=1S/C30H48O7/c1-25(2,33)11-10-24(32)29(7,34)23-9-13-30(35)18-14-20(31)19-15-21-22(37-26(3,4)36-21)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3 1404.0;1404.0;1392.0;1392.0;1244.0;1044.0 2 126.0649:[C]([C][C]O[C]([C])[C])[C]=O;143.0703:[C]([C][C]OC([C])([C])[O])[C]=O;155.0671:[C]([C][C]1[C]OC([C])([C])O1)[C]=O;156.0751:[C]([C][C]1[C]OC([C])([C])O1)[C]=O;169.0842:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];243.1613:[C]([C][C](C([C])([C]1[C][C][C]([C]1[C])[O])[O])[O])[C]([C])[O] 520.340003876 CNP0204785 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H23O4]+ UHFFFAOYSA OWTQJKQVBMPILJ 72.35044532049064 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0204785 0.7593644926304224
0.2263324709320047 InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3 1592.0;1144.0;796.0;1244.0;1144.0;1392.0 2 109.1009:[C]1[C]=[C][C]([C])[C]([C])[C]1;126.0649:[C](=[C])C([C])([C])[C]([C][O])[O];143.0703:[C]([C]C([C]([C])[O])=O)[C]([C])[O];155.0671:[C][C]C(C([C])([C][C]([C])[O])[O])=O;156.0751:[C][C]C(C([C])([C][C]([C])[O])[O])=O;243.1613:[C]([C]C(C([C])([C]([C][O])[C]([C])[C])[O])=O)C([C])([C])[O] 520.340003876 CNP0200506 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;243.1613:[C13H23O4]+ UHFFFAOYSA VVBWBGOEAVGFTN 67.74859497562862 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;243.1613_517.7 6 10 1267 1267_CNP0200506 0.7703949688114697
0.2031121587026642 InChI=1S/C30H48O7/c1-6-10-29(35,25-24(37-25)28(5,34)17(2)16-31)23-9-13-30(36)20-15-22(33)21-14-18(32)7-11-26(21,3)19(20)8-12-27(23,30)4/h15,17-19,21,23-25,31-32,34-36H,6-14,16H2,1-5H3 808.0;896.0;1244.0;796.0 2 126.0649:[C]([C])([C])C([C])([C]1[C]O1)[O];156.0751:[C]([C])[C][C]([C]1[C]([C]([C])[O])O1)[O];169.0842:[C]([C])[C]C([C])([C]1[C]([C]([C])[O])O1)[O];243.1613:[C]([C])[C]C([C][C])([C]1[C](C([C])([C]([C])[C][O])[O])O1)[O] 520.340003876 CNP0101614 C30H48O7 126.0649:[C7H11O2-H]+;156.0751:[C8H14O3-2H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H24O4-H]+ UHFFFAOYSA CIRGBEQSEYKBTH 60.79800798316021 126.0649_390.5;156.0751_581.2;169.0842_408.7;243.1613_517.7 4 10 1267 1267_CNP0101614 0.8154114870730149
1.0 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3 1056.0;1044.0;808.0;1056.0;796.0;796.0 2 109.0651:[C]([C])[C][C][C]=[C][C]=O;109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C][C][C]=C1[C]([C]([C])OC1=O)[O];185.1209:[C]([C])[C][C][C]=[C][C](C([C])(O[C])[O])[O];197.0775:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.261359632 CNP0258670 C20H36O4 109.0651:[C7H9O]+;109.1022:[C8H13]+;183.1008:[C10H13O3+H]+H+;185.1209:[C10H17O3]+;197.0775:[C10H14O4-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA YLCXJNOKPGBEPM 164.40717452662432 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 6 10 1270 1270_CNP0258670 1.0
0.9859448682726674 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3 1160.0;796.0;696.0;796.0;796.0 2 109.1022:[C]([C])[C][C][C][C][C][C];183.1008:[C]([C])[C][C][C][C]=C([C][O])C(=O)O[C];185.1209:[C]([C])[C][C][C][C]=C([C][O])C(=O)O[C];197.0775:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.26135963199994 CNP0241978 C20H36O4 109.1022:[C8H15-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;197.0775:[C10H14O4-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA GRBBECUHXQCEBW 162.09641003173405 109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 5 10 1270 1270_CNP0241978 0.9975604033924367
0.9345071589700764 InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22) 1042.0;796.0;708.0;808.0;1160.0;1042.0 2 109.0651:[C]([C])[C]([C]=C([C])[C])[O];109.1022:[C]([C])[C]([C])[C]C([C])=[C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;197.0775:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;240.2326:[C]([C])[C][C]C([C][C])([C]=C([C])[C][C]([C])[C][C][C])[O] 340.261359632 CNP0353387 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;197.0775:[C10H15O4-2H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA IVJFFFBKADEWIF 153.63968158117322 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 6 10 1270 1270_CNP0353387 0.9419339701159
0.8117421792529944 InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22) 1168.0;796.0;708.0;808.0;1042.0 2 109.0651:[C]([C])[C]([C])[C][C][C]=O;109.1022:[C]([C])[C]([C]=[C][C])[C][C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;240.2326:[C]([C])[C]([C]=[C][C])[C][C][C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0164976 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA KCBAKIPOBYUWOG 133.4562381350694 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0164976 0.8893254420915117
0.8117421792529944 InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22) 1168.0;796.0;708.0;808.0;1042.0 2 109.0651:[C]([C])[C]([C])[C][C][C]=O;109.1022:[C]([C])[C]([C]=[C])[C][C][C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;240.2326:[C]([C])[C]([C]=[C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0230822 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA OPGLOTCFFKFOLY 133.4562381350694 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0230822 0.8893254420915117
0.7811637846014047 InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22) 796.0;708.0;808.0;1042.0 2 109.1022:[C]([C])[C]([C]=[C])[C][C][C];183.1008:[C]([C])C1([C])[C][C]([C])[C]([C][C]=O)OO1;185.1209:[C]([C])C1([C])[C][C]([C])[C]([C][C]=O)OO1;240.2326:[C]([C])[C]([C]=[C][C])[C][C]([C])[C]C([C][C])([C][C][C])[O] 340.261359632 CNP0331412 C20H36O4 109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA MJDZHHOHHNSIDH 128.4289306688415 109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0331412 0.8743332524357256
0.7709200953184758 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3 1256.0;796.0;708.0;808.0;1244.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C][C][C][C][C]1[C][C]([O])OC1=O;185.1209:[C]([C])[C][C][C][C][C]1[C][C]([O])OC1=O;240.2326:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0318812 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA VDUIQHBYJYLMJO 126.74479465710652 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0318812 0.9194253490583628
0.7697497530416373 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3 1244.0;708.0;696.0;896.0;1244.0 2 109.0651:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C]([C]=[C][C]1[C]C([C][C]1[O])=O)[O];185.1209:[C]([C])[C]([C]=[C][C]1[C]C([C][C]1[O])=O)[O];240.2326:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C])[O] 340.26135963199994 CNP0221445 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H14O3]+H+;185.1209:[C10H14O3+2H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA CMHCOGHTKXUQKW 126.55238199014244 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0221445 0.9036069664636611
0.7463912442288779 InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24) 796.0;708.0;1244.0;796.0;1244.0 2 109.0651:[C]=[C][C]1[C][C][C]([C]1)[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C][C][C][C]([C])[C][O])[C][C]C(=O)[O];185.1209:[C]([C][C][C][C][C]([C])[O])[C][C]C(=O)[O];240.2326:[C]([C])[C][C][C][C]([C]=[C][C]([C][C])[C][C][C][C][C])[O] 340.261359632 CNP0350211 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HYBPXYQCXNOTFK 122.7120755550814 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0350211 0.8979639636355052
0.7434333515713883 InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3 908.0;712.0;612.0;1291.0 2 109.0651:[C]([C][C][C])[C][C][C]=O;183.1008:[C]([C][C][C]C([C])=O)[C][C]C(=O)O[C];185.1209:[C]([C][C][C]C([C])=O)[C][C]C(=O)O[C];240.2326:[C]([C])[C][C][C][C][C][C]C(=[C][C][C][C][C][C])O[C] 340.261359632 CNP0268714 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA YJUGEDOVVZWVQY 122.2257767807105 109.0651_113.4;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0268714 0.8913448098225801
0.729443998972233 InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1 1466.0;1101.0;653.0;1158.0 2 109.0651:[C]1[C][C][C][C]([C][N+])[N]1;183.1008:[C]1[C][C]([C][N+]=C([C]O[C])[O])[N][C][C]1;185.1209:[C]1[C][C][C][C]([C][N+]=C([C]O[C])[O])[N]1;240.2326:[C]([C])[C]([C]O[C])[N][C][C]1[C]N2[C][C][C]1[C][C]2[C] 340.25946836809 CNP0369481 C18H34N3O3+ 109.0651:[C6H11N2-2H]+;183.1008:[C9H16N2O2-H]+;185.1209:[C9H17N2O2]+;240.2326:[C14H25N2O+2H]+H+ UHFFFAOYSA SHAHCPXQUKZNEO 119.92582684642667 109.0651_113.4;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0369481 0.8174934433085403
0.7287406206912017 InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1492.0;1244.0;796.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]([C][C][C]C(=O)[O])[C]C([C])([C][C])[O];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O] 340.261359632 CNP0327530 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA QBLCBVUJOBOSCE 119.81018641061893 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0327530 0.9193490906241235
0.7256165471894357 InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1044.0;1156.0;1056.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0425025 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA LACGHZYLBIIQEJ 119.29656631318008 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0425025 0.9123362499695971
0.6816683029828909 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3 808.0;1044.0;1256.0 2 183.1008:[C]([C])[C][C][C]C1([C]([C]=[C]C1=O)[O])[O];185.1209:[C]([C])[C][C][C][C][C][C]([C]([C]=O)[O])[O];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0126300 C20H36O4 183.1008:[C10H13O3+H]+H+;185.1209:[C10H17O3]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA KTGDBJGIJSOKMB 112.07115965777598 183.1008_218.7;185.1209_116.1;240.2326_999.0 3 10 1270 1270_CNP0126300 0.8498328894329478
0.6333503272870402 InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) 908.0;796.0;808.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C][C][C]=[C][C])[C][C];240.2326:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C][C][C][C][C])[O] 340.261359632 CNP0219652 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA OZNJPDLVWMTLKB 104.12733779477506 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0219652 0.876380985025792
0.6204019486606298 InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1044.0;796.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0153667 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA PMWPGPVEWNULGV 101.998531450106 109.0651_113.4;109.1022_118.8;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0153667 0.8610176822992228
0.6101465378886322 InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3 1044.0;1044.0;1044.0;1244.0 2 109.0651:[C]1[C][C][C]([C])[C]C1=O;109.1022:[C]1[C][C]([C])[C][C][C]1[C];185.1209:[C]([C][C][C]C([C])([C])[C]([C][O])[O])[C]=O;240.2326:[C]([C][C]C([C])([C])[O])[C]C1([C])[C][C][C]([C])[C][C]1[C] 340.26135963199994 CNP0329210 C20H36O4 109.0651:[C7H9O]+;109.1022:[C8H13]+;185.1209:[C10H17O3]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA FJJJMVMQOPZHKN 100.31246834147194 109.0651_113.4;109.1022_118.8;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0329210 0.8584416199664968
0.5612706219410701 InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2 808.0 2 240.2326:[C]([C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 340.26245679181994 CNP0029321 C20H36O4-2 240.2326:[C16H30O+H]+H+ UHFFFAOYSA JJOJFIHJIRWASH 92.2769170981325 240.2326_999.0 1 10 1270 1270_CNP0029321 0.855831878269266
0.5243390945377705 InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22) 808.0;796.0;1291.0 2 109.0651:[C]([C])[C]C([C])=[C][C]=O;109.1022:[C]([C])[C][C][C]C([C])=[C];240.2326:[C]([C])[C][C][C][C]C([C])=[C][C]O[C][C]([C])[C][C][C] 340.261359632 CNP0175612 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HPMCDJQPMNPVHR 86.2051090268034 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0175612 0.8242604969647476
0.5223987524302729 InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3 908.0;796.0;1291.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C](=[C])[C][C][C][C][C][C];240.2326:[C](=[C][C][C][C][C][C])[C][C][C][C][C][C][C][C]O[C] 340.26135963199994 CNP0388243 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HGGLIXDRUINGBB 85.88610286329468 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0388243 0.8009048942690301
0.4887677726765311 InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1244.0 2 109.1022:[C]([C])[C]([C])[C]([C])[C][C];240.2326:[C]([C][C]1C([C])([C][C][C][C])[C]([C])[C][C][C]1[C])[C][O] 340.26135963199994 CNP0121928 C20H36O4 109.1022:[C8H15-2H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HXWFNTAOIMPSJN 80.35692850541989 109.1022_118.8;240.2326_999.0 2 10 1270 1270_CNP0121928 0.7962123727125768
0.4198397762011527 InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3 1160.0;796.0;696.0;796.0 2 109.0651:[C]([C])[C]([C])[C]C([C])=O;183.1008:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C];185.1209:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C];197.0775:C([C])([C][C][C]([C]C(=O)O[C])[O])=[C][C]=O 340.261359632 CNP0176391 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;197.0775:[C10H14O4-H]+ UHFFFAOYSA SZCLBXFHUKXOSA 69.02467135912181 109.0651_113.4;183.1008_218.7;185.1209_116.1;197.0775_183.6 4 10 1270 1270_CNP0176391 0.7459088086222275
0.3847864512142219 InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3 708.0;908.0;796.0 2 183.1008:[C]([C])[C][C][C][C]OC([C]=[C][C]=O)=O;185.1209:[C]([C])[C][C][C][C]OC([C]=[C][C]=O)=O;197.0775:[C]([C])[C][C][C]OC([C]=[C]C(=O)O[C])=O 340.261359632 CNP0086552 C20H36O4 183.1008:[C10H14O3]+H+;185.1209:[C10H14O3+2H]+H+;197.0775:[C10H14O4-H]+ UHFFFAOYSA TVWTZAGVNBPXHU 63.26165324025701 183.1008_218.7;185.1209_116.1;197.0775_183.6 3 10 1270 1270_CNP0086552 0.7058961021864997
0.3141164616995222 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3 1244.0;708.0;796.0;696.0 2 109.0651:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C]([C]=[C][C]1[C][C]([C][C]1[O])[O])[O];185.1209:[C]([C])[C]([C]=[C][C]1[C][C]([C][C]1[O])[O])[O] 340.261359632 CNP0347292 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA QYBXRFWLQYXAPC 51.64299994031906 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0347292 0.668919133014619
0.3052028539445601 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3 1244.0;696.0;908.0;708.0 2 109.0651:[C]([C][C][C]=[C])[C]([C])[O];109.1022:[C]1[C][C][C]([C])[C]C1=[C];183.1008:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O];185.1209:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O] 340.261359632 CNP0320465 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA OKRBMWPDGMFNRO 50.17753887448713 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0320465 0.6865809398948809
0.3052028539445601 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3 1244.0;696.0;908.0;708.0 2 109.0651:[C]([C][C]=[C][C])[C]([C])[O];109.1022:[C]1[C][C]C([C])([C])[C]=[C]1;183.1008:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O];185.1209:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O] 340.261359632 CNP0431623 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA MQJKJXDCFQMCGC 50.17753887448713 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0431623 0.6858259007643744
0.2860225317751956 InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3 796.0;796.0;1244.0;796.0 2 109.0651:[C]([C]=[C])C([C])([C]=[C])[O];109.1022:[C]=[C][C]([C][C])[C]([C])[C];183.1008:[C](=[C][C][C][C]C([C])([C][O])[O])[C]([C])[O];185.1209:[C](=[C])C([C])([C][C][C](C([C])([C])[O])[O])[O] 340.261359632 CNP0135274 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA IKYKEAJCCSJHEP 47.02415630011153 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0135274 0.6568273020749464
0.2771800590179346 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h6-9,19,21-22H,2-5,10-18H2,1H3 696.0;896.0;696.0 2 109.1022:[C]([C])[C][C][C]=[C][C]=[C];183.1008:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O];185.1209:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O] 340.261359632 CNP0227574 C20H36O4 109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA USPSDZQQNLMVMK 45.5703903382616 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0227574 0.6712309764676861
0.2745840019722489 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14-7-10-19(4,15(23)12-21)24-20(14,5)11-13(22)16(17)18/h13-16,21-23H,6-12H2,1-5H3 1244.0;1044.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]C([C])([C][C][O])OC1([C])[C][O];185.1209:[C]1[C][C]C([C])([C])OC1([C])[C]([C][O])[O] 340.261359632 CNP0165501 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA MQPCUHJZRNMPTD 45.14357993447048 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0165501 0.6554313865602363
0.2745840019722489 InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3 1244.0;1044.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])[C]1[C][C][C]C([C])([C]([C][O])[O])O1;185.1209:[C]1[C][C]C([C])([C])OC1([C])[C]([C][O])[O] 340.261359632 CNP0189485 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA HVPOUKMBNCGQNV 45.14357993447048 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0189485 0.6541637014194654
0.2744064015431225 InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3 1244.0;1056.0;1244.0;796.0 2 109.0651:[C](=[C])[C]([C][C][C][C])[O];109.1022:[C](=[C])[C]([C])[C][C][C][C];183.1008:[C]1([C][C]([C][C])[C]([C])C([C])([C]1[O])[O])[O];185.1209:[C]([C])C1([C])[C][C][C]([C](C1([C])[O])[O])[O] 340.26135963199994 CNP0303092 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA POYQRVMPOBIHHI 45.1143811497231 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0303092 0.6730858734620803
0.2705037064767741 InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1156.0;1492.0;1244.0;796.0 2 109.0651:[C]([C]C(=[C])[C]([C])[O])[C];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]([C]C(=[C])[C]([C][O])[O])[C][C]([C][C])[O];185.1209:[C]([C]C(=[C])[C]([C][O])[O])[C]C([C])([C])[O] 340.261359632 CNP0068136 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA LEMHIBKCYLVJLL 44.47275008082575 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0068136 0.6698139676253397
0.2694622275695582 InChI=1S/C20H36O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-16,21-24H,5-12H2,1-4H3 1244.0;1492.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C][C]1[C])[O];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]1[C][C]C([C][C])([C][C]1[C]([C][O])[O])[O];185.1209:[C]1[C][C]C([C])([C]C1([C])[C]([C][O])[O])[O] 340.261359632 CNP0111513 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA IXDKKKJUDKOPHL 44.30152347636131 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0111513 0.7107727343890766
0.2673790542148354 InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3 1244.0;1044.0;1144.0;1044.0 2 109.0651:[C]([C][C][C]=[C])[C]([C])[O];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C][C]C(=[C])[C]([C])[O])C([C])([C][O])[O];185.1209:[C]([C][C]C(=[C])[C]([C])[O])C([C])([C][O])[O] 340.261359632 CNP0214222 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA RINAQRNARSMPFF 43.95903483106218 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0214222 0.669943022831399
0.2673790542148354 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13-7-10-19(4,16(23)12-21)24-20(13,5)15(22)11-14(17)18/h13-16,21-23H,6-12H2,1-5H3 1244.0;1044.0;1144.0;1044.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]C([C])([C]([C])[O])OC1([C])[C][O];185.1209:[C]1[C][C]C([C])([C]([C])[O])OC1([C])[C][O] 340.261359632 CNP0263517 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA YWTBYYFVZRIQQE 43.95903483106218 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0263517 0.6466309555667108
0.2637421686156637 InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-18(3,21)8-6-9-20(5,23)17(24-14)15(13)16/h12-17,21-23H,6-11H2,1-5H3 1244.0;1156.0;1492.0;796.0 2 109.0651:[C]1[C][C][C][C]C1([C])[O];109.1022:[C]([C][C][C]([C])[C])[C][C];183.1008:[C]([C])C([C])([C]1[C][C]([C]O1)[C]([C])[O])[O];185.1209:[C]1[C][C]C([C])([C]O[C][C]C1([C])[O])[O] 340.261359632 CNP0205791 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA NRKHPUCURQOLAD 43.3611047456258 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0205791 0.6428539942834147
0.2637421686156637 InChI=1S/C20H36O4/c1-12(2)13-8-11-18(3,21)15-14(13)16-19(4,22)9-6-7-10-20(5,23)17(15)24-16/h12-17,21-23H,6-11H2,1-5H3 1244.0;1156.0;1492.0;796.0 2 109.0651:[C]1[C][C][C][C]C1([C])[O];109.1022:[C]([C][C][C]([C])[C])[C][C];183.1008:[C]1[C][C](C([C])([C])[O])O[C]1C([C])([C])[O];185.1209:[C]1[C][C]C([C])([C]O[C]C([C])([C]1)[O])[O] 340.261359632 CNP0433440 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA RANCZPPTWFJGFH 43.3611047456258 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0433440 0.6406020151458404
0.2585117483446611 InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3 1244.0;1404.0;1244.0;1044.0 2 109.0651:[C]1[C][C]([C])O[C]1[C][C];109.1022:[C]([C]=[C][C])[C][C]([C])[C];183.1008:[C]([C][C]=[C])[C](C([C])([C][C][C][O])[O])[O];185.1209:[C]([C][C]=[C])[C](C([C])([C][C][C][O])[O])[O] 340.261359632 CNP0102042 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA SNFUHGCKRJZRPU 42.50118612728348 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0102042 0.6571820914847721
0.2546407314962156 InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3 1044.0;1044.0;796.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]([C][C][O])O[C]1[C]([C])[C][C][O];185.1209:[C]1[C]C([C][C][O])([C][O])O[C]1[C]([C])[C] 340.26135963199994 CNP0265973 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H15O3]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA MBCYMSZGEMPFQT 41.8647631846856 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0265973 0.6419076112698757
0.2448983057598731 InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3 1044.0;1244.0;796.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C][C][C][C]1[C][C]C([C][C][O])([C][O])O1;185.1209:[C]1[C]C([C][C][O])([C][O])O[C]1[C]([C])[C] 340.26135963199994 CNP0048431 C20H36O4 109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA DDONJAULPZMIKQ 40.26303849633808 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0048431 0.6413274404801679
0.2414315724641618 InChI=1S/C20H36O4/c1-13(8-11-21)6-10-20(14(2)22)17(24)12-15-18(3,4)16(23)7-9-19(15,20)5/h13,15-17,21,23-24H,6-12H2,1-5H3 1244.0;1244.0;796.0 2 109.0651:[C]([C][C][C])[C]C([C])=O;183.1008:[C]([C][C][C][C][O])[C](C([C])=O)[C]([C])[O];185.1209:[C]([C][C]([C])[C][C][O])[C](C([C])=O)[C][O] 340.261359632 CNP0381270 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA HUAZTTPKCIIDCX 39.6930826703528 109.0651_113.4;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0381270 0.6604181044281278
0.2376933580024596 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1044.0;1144.0;1044.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])C1([C])[C][C][C](C([C])([C][O])O1)[O];185.1209:[C]([C])C1([C])[C][C][C](C([C])([C][O])O1)[O] 340.26135963199994 CNP0104828 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA UITMROQWAHVTMT 39.07849339292978 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0104828 0.6311969299075868
0.2376933580024596 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14(17)7-10-19(4)16(18)13(22)11-20(5,24-19)15(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1044.0;1144.0;1044.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])C1([C])[C][C]([C]C([C])([C][O])O1)[O];185.1209:[C]([C])C1([C])[C][C]([C]C([C])([C][O])O1)[O] 340.26135963199994 CNP0416167 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA MBIVIKULQZRQCJ 39.07849339292978 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0416167 0.6300739657609101
0.1485917457262091 InChI=1S/C21H32N4/c1-13(2)18-10-16(15(5)9-17(18)12-23-14(3)4)11-20-24-19-7-6-8-22-21(19)25-20/h6-9,13-14,16-18,23H,10-12H2,1-5H3,(H,22,24,25) 1772.0;1044.0;2022.0 2 109.0651:c1([C])n[c]c(n[c])n1;109.1022:[C]([C])([C])[C][C][C]=[C][C];183.1008:[c]1[c][c]n[c]c1n[c][C][C]([C])C([C])=[C] 340.262697024 CNP0005087 C21H32N4 109.0651:[C5H4N3+2H]+H+;109.1022:[C8H13]+;183.1008:[C12H12N2-H]+ UHFFFAOYSA PSIVVTJCLRXXKB 24.42954907282465 109.0651_113.4;109.1022_118.8;183.1008_218.7 3 10 1270 1270_CNP0005087 0.5275325390271675
0.1485850808986397 InChI=1S/C21H32N4/c1-13(2)18-9-16(15(5)8-17(18)11-23-14(3)4)10-21-24-19-6-7-22-12-20(19)25-21/h6-8,12-14,16-18,23H,9-11H2,1-5H3,(H,24,25) 1773.0;1044.0;2022.0 2 109.0651:c1([c][n])[c]nc([C])n1;109.1022:[C]([C])([C])[C][C][C]=[C][C];183.1008:[c]1[c][c]c([c]n1)n[c][C][C]([C])C([C])=[C] 340.262697024 CNP0010654 C21H32N4 109.0651:[C5H4N3+2H]+H+;109.1022:[C8H13]+;183.1008:[C12H12N2-H]+ UHFFFAOYSA BXJMTCBLJTVUEU 24.428453327355253 109.0651_113.4;109.1022_118.8;183.1008_218.7 3 10 1270 1270_CNP0010654 0.5278026482011907
0.1289627601368838 InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3 1160.0;796.0 2 109.0651:[C]([C])=C([C])[C]([C][C])[O];185.1209:[C]([C]=[C][C][C][C](C([C])([C])[O])[O])[C][O] 340.26135963199994 CNP0314422 C20H36O4 109.0651:[C7H11O-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA PFPFSFZDWLOUQY 21.20240301325985 109.0651_113.4;185.1209_116.1 2 10 1270 1270_CNP0314422 0.56354496915336
0.1011861472312238 InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3 1492.0;1492.0 2 109.1022:[C][C][C]([C]([C])[C])[C][C];185.1209:[C]([C][C][C]([C])[C][C]([C][O])[O])[C]([C])[O] 340.261359632 CNP0140702 C20H36O4 109.1022:[C8H14-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA QAOKXODNDNENDR 16.63572856752052 109.1022_118.8;185.1209_116.1 2 10 1270 1270_CNP0140702 0.57427622809951
0.0745324905109819 InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22) 908.0;696.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C][C])[C][C]=[C][C]=[C] 340.261359632 CNP0346780 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+ UHFFFAOYSA KEXNVBSLXJLOPR 12.253676175342974 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0346780 0.5353080316772207
0.0734480706952376 InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3 972.0;696.0 2 109.0651:[C][C][C]C([C])=[C][C]=O;109.1022:[C]([C][C]C([C])=[C])=[C][C] 340.261359632 CNP0142123 C20H36O4 109.0651:[C7H8O]+H+;109.1022:[C8H12]+H+ UHFFFAOYSA KLCRMOLQCQAIIJ 12.075389777435776 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0142123 0.5596558440444731
0.0719485667163375 InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3 1072.0;696.0 2 109.0651:[C][C][C]C(=[C][C])[C][O];109.1022:[C]([C][C]=[C][C])C([C])=[C] 340.26135963199994 CNP0163939 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA OUNTWVOXOAIJPN 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0163939 0.5360151711703752
0.0719485667163375 InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3 1072.0;696.0 2 109.0651:[C](=[C])C([C])([C][C][C])[O];109.1022:[C]([C][C]C([C])=[C])=[C][C] 340.261359632 CNP0264389 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA DUKIIUKDKITKSX 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0264389 0.53627488262767
0.0719485667163375 InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3 1072.0;696.0 2 109.0651:[C]([C])[C](C([C])=[C][C])[O];109.1022:[C]([C][C]=[C][C])C([C])=[C] 340.26135963199994 CNP0273588 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA SFDANVRYVJAZJT 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0273588 0.5359001877182992
0.0638796046276787 InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3 1156.0;1044.0 2 109.0651:[C]1[C][C][C]([C])[C][C]1[O];109.1022:[C][C][C]1[C][C]C1([C])[C] 340.26135963199994 CNP0248615 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+ UHFFFAOYSA BOAYJHNBWWHEFY 10.50226530671454 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0248615 0.6097646122895868
0.0628381257204629 InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1244.0;1044.0 2 109.0651:[C]([C]C(=[C])[C][O])[C][C];109.1022:[C]([C][C]=[C])[C]([C])[C][C] 340.26135963199994 CNP0322899 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+ UHFFFAOYSA LSKHIBVYFGKXGG 10.331038702250106 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0322899 0.571165333451951
0.0614091018498208 InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23) 1144.0;1244.0 2 109.0651:[C]1[C][C][C]([C]([C])[C]1)[O];109.1022:[C]([C])[C]([C])[C]([C])[C][C] 340.26135963199994 CNP0313771 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H15-2H]+ UHFFFAOYSA LVKUKTFPMNKMIN 10.096096925346746 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0313771 0.5921294566072183
0.0317573578764765 InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3 1144.0 2 109.1022:[C]=1[C][C]([C])[C][C]([C])[C]1 340.261359632 CNP0312624 C20H36O4 109.1022:[C8H11+H]+H+ UHFFFAOYSA JOPGEKPCAZMMKU 5.221137478902352 109.1022_118.8 1 10 1270 1270_CNP0312624 0.5442024854807744
1.0 InChI=1S/C22H40O5/c1-2-3-5-9-17-13-14-18(21(25)16-17)10-6-4-7-11-19(22(26)27)20(24)12-8-15-23/h13-14,17-21,23-25H,2-12,15-16H2,1H3,(H,26,27) 708.0;348.0;1244.0;1044.0;696.0;1244.0;1056.0;1244.0;1044.0;796.0 2 89.0602:[C]([C][C][O])[C][O];93.0711:[C]([C])[C][C][C][C]=[C];95.0851:[C]([C])[C][C][C][C]=[C];121.1014:[C]([C])[C][C][C][C][C]=[C][C];135.1183:[C]([C])[C][C][C][C]([C]=[C])[C][C];165.0912:[C]([C][C][C][C]C(=O)[O])[C][C][C]=[C];227.1279:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]([C]=[C])[C][O];253.1395:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]1[C]=[C][C][C][C]1[O];307.2282:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C])C(=O)[O])[C]([C]1)[O];359.2653:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O] 384.2875743799999 CNP0095644 C22H40O5 89.0602:[C4H9O2]+;93.0711:[C7H11-2H]+;95.0851:[C7H11]+;121.1014:[C9H15-2H]+;135.1183:[C10H15]+;165.0912:[C10H15O2-2H]+;227.1279:[C12H19O4]+;253.1395:[C14H22O4-H]+;307.2282:[C19H31O3]+;359.2653:[C20H38O5]+H+ UHFFFAOYSA ADSNWNLTMACUJU 171.95669997376498 89.0602_118.6;93.0711_114.5;95.0851_170.7;121.1014_158.2;135.1183_93.7;165.0912_114.5;227.1279_143.6;253.1395_91.6;307.2282_137.4;359.2653_193.6 10 24 1274 1274_CNP0095644 1.0
0.9146267298669974 InChI=1S/C22H40O5/c1-6-27-22(5)13-11-18(16(2)3)14-20(25)21(4,26)12-7-8-17(15-23)9-10-19(22)24/h8,14,16,19-20,23-26H,6-7,9-13,15H2,1-5H3 808.0;696.0;1056.0;796.0;1256.0;1256.0;1060.0;1256.0;1156.0;1244.0;1244.0 2 89.0602:C([C])([C])([C][O])[O];93.0711:[C]([C])([C])C([C])=[C][C];95.0851:[C][C]C(=[C])[C]([C])[C];105.0707:[C][C]C(=[C][C])[C]([C])[C];121.0653:[C]([C][C][C]([C])[O])=C([C])[C];121.1014:[C]([C]C(=[C])[C]([C])[C])[C][C];165.0912:[C]([C][C][C]([C])[O])=C([C][C][C][O])[C];227.1279:[C]([C])OC([C])([C][C][C]=[C][C]([C]([C])[O])[O])[C][O];253.1395:[C]([C][C]C([C])([C]([C]=[C][C])[O])[O])=C([C][C][C][O])[C][O];307.2282:[C]=1[C][C]C([C])([C]([C]=C([C][C][C]([C])[C]([C][C][C]1)[O])[C]([C])[C])[O])[O];359.2653:[C]([C])OC([C])([C][C]C(=[C][C](C([C])([C])[O])[O])[C]([C])[C])[C]([C][C][C][C][O])[O] 384.28757438 CNP0435039 C22H40O5 89.0602:[C4H8O2]+H+;93.0711:[C7H9]+;95.0851:[C7H12-H]+;105.0707:[C8H11-2H]+;121.0653:[C8H11O-2H]+;121.1014:[C9H15-2H]+;165.0912:[C10H14O2-H]+;227.1279:[C12H21O4-2H]+;253.1395:[C14H23O4-2H]+;307.2282:[C19H32O3-H]+;359.2653:[C20H37O5+H]+H+ UHFFFAOYSA VPDZUMODCUBCQJ 157.27619417572507 89.0602_118.6;93.0711_114.5;95.0851_170.7;105.0707_104.1;121.0653_204.0;121.1014_158.2;165.0912_114.5;227.1279_143.6;253.1395_91.6;307.2282_137.4;359.2653_193.6 11 24 1274 1274_CNP0435039 0.9946201229285945
0.5353817358942271 InChI=1S/C23H36N4O/c1-25(2)21-8-6-18(7-9-21)23(28)24-15-22-14-19-10-13-27(22)17-20(19)16-26-11-4-3-5-12-26/h6-9,19-20,22H,3-5,10-17H2,1-2H3,(H,24,28) 1224.0;405.0;405.0;1201.0 2 147.078:[c]1[c]c([c][c]c1N([C])[C])[C]=O;165.0912:[c]1[c]c([c][c]c1N([C])[C])C([N])=O;227.1279:[c]1[c]c([c][c][c]1)C([N][C][C]2[C][C][C][C]N2[C])=O;359.2653:[C]1[C][C][C]N([C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C][N]C([c][c][c][c]N([C])[C])=O 384.288911772 CNP0004441 C23H36N4O 147.078:[C9H10NO-H]+;165.0912:[C9H11N2O+H]+H+;227.1279:[C14H17N2O-2H]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA UGMVELZZZGAVCE 92.0624765305971 147.078_120.7;165.0912_114.5;227.1279_143.6;359.2653_193.6 4 24 1274 1274_CNP0004441 0.6587084851821319
0.4571154031375252 InChI=1S/C23H34N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h5,8,11,13,17-19,21,24H,2-4,6-7,9-10,12,14-16H2,1H3/p+2 2021.0;1225.0;1144.0;1224.0;1574.0;2022.0;1449.0 2 93.0711:[C]([C])[C]([C][C])[c][c];95.0851:[C]1[C][C][C][C]([C]1)[c];121.0653:[C]([C])[C]c1[c][c]n([C])[n+]1;121.1014:[C]1[C][C][C][C]([C]1)[c][c][c];135.1183:[C]1[C][C][C][C]([C]1)[c][c][c][C];165.0912:[c]1[c][c]oc1[C][N+][C][C]([C])[N][C];359.2653:[C]1[C][C][C][C]([C]1)c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N+][C][c]o[c])n([C])[n+]2 384.28781461218 CNP0051471 C23H36N4O+2 93.0711:[C7H10-H]+;95.0851:[C7H11]+;121.0653:[C7H10N2-H]+;121.1014:[C9H12]+H+;135.1183:[C10H13+H]+H+;165.0912:[C9H14N2O-H]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA NPYQLEBYAVPENP 78.60405623070605 93.0711_114.5;95.0851_170.7;121.0653_204.0;121.1014_158.2;135.1183_93.7;165.0912_114.5;359.2653_193.6 7 24 1274 1274_CNP0051471 0.6206649228630128
0.3507105879814577 InChI=1S/C23H36N4O/c1-23(2)18-26(22(28)24-15-19-9-5-3-6-10-19)17-21-16-25(13-14-27(21)23)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-18H2,1-2H3,(H,24,28) 405.0;1224.0;1834.0 2 93.0711:[c]1[c][c][c]c([c]1)[C];165.0912:[c]([c])[c][C]N=C([N][C][C]([C])[C])[O];359.2653:[C]1[C][C][C][C]([C]1)N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C(=N[C]c([c][c])[c])[O] 384.288911772 CNP0108785 C23H36N4O 93.0711:[C7H7+H]+H+;165.0912:[C9H13N2O]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA UYSWKXZQYLXNJN 60.30703535515024 93.0711_114.5;165.0912_114.5;359.2653_193.6 3 24 1274 1274_CNP0108785 0.561140376681766
0.2646620683480173 InChI=1S/C22H40O5/c1-5-19(4)22(25)27-17-20(23)16-26-21(24)15-13-11-9-7-6-8-10-12-14-18(2)3/h5,18,20,23H,6-17H2,1-4H3 896.0;808.0;708.0 2 89.0602:[C]([C])C(=O)O[C];227.1279:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C])=O;253.1395:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C])=O 384.28757438 CNP0127128 C22H40O5 89.0602:[C4H6O2+2H]+H+;227.1279:[C12H17O4+H]+H+;253.1395:[C14H21O4]+ UHFFFAOYSA LKQLGZHMJXGORW 45.510415881356096 89.0602_118.6;227.1279_143.6;253.1395_91.6 3 24 1274 1274_CNP0127128 0.703248615052298
0.152584745789718 InChI=1S/C25H37NO2/c1-22-10-15-6-7-18(22)21(27)25-12-16-4-3-9-26-20(16)17-5-2-8-23(17,25)13-19(25)24(28,11-15)14-22/h6-7,15-21,26-28H,2-5,8-14H2,1H3/p+1 1392.0;1349.0;1392.0;1256.0;1044.0 2 93.0711:[C]1=[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C]([C])[C]1[C];121.1014:[C]1=[C][C]([C]C([C])([C])[C]1)[C];135.1183:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;165.0912:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1[C][O] 384.28970587609 CNP0360981 C25H38NO2+ 93.0711:[C7H9]+;95.0851:[C7H10]+H+;121.1014:[C9H13]+;135.1183:[C10H12+2H]+H+;165.0912:[C10H13O2]+ UHFFFAOYSA OLZJRUWSUXWPRB 26.237969352335742 93.0711_114.5;95.0851_170.7;121.1014_158.2;135.1183_93.7;165.0912_114.5 5 24 1274 1274_CNP0360981 0.4995463160691673
1.0 InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28) 908.0;896.0;708.0;796.0;908.0 2 211.2053:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C]=O;227.0885:[C]([C])[C][C][C]C(=O)O[C][C]O[C]([C])C(=O)[O];271.1544:[C]([C])[C][C][C][C][C]C(=O)O[C]([C])[C]O[C]([C])C(=O)[O];285.1699:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C])C(=O)[O];311.2955:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C] 428.313789128 CNP0003269 C24H44O6 211.2053:[C14H24O+2H]+H+;227.0885:[C11H17O5-2H]+;271.1544:[C14H23O5]+;285.1699:[C15H23O5+H]+H+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA KOLAFJFESDNVMY 227.5714477078958 211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1;311.2955_387.8 5 12 1277 1277_CNP0003269 0.9662699701939855
0.9558241370109442 InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 908.0;908.0;708.0;972.0;1191.0 2 211.2053:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C]=O;227.0885:[C]([C])[C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];271.1544:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];285.1699:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];311.2955:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C][O] 428.313789128 CNP0131798 C24H44O6 211.2053:[C14H24O+2H]+H+;227.0885:[C11H17O5-2H]+;271.1544:[C14H23O5]+;285.1699:[C15H24O5]+H+;311.2955:[C20H37O2+H]+H+ UHFFFAOYSA NWGKJDSIEKMTRX 217.51828261373072 211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1;311.2955_387.8 5 12 1277 1277_CNP0131798 1.0
0.722515292553107 InChI=1S/C24H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-18-19-20(28-23(2,3)27-19)21-22(26-18)30-24(4,5)29-21/h18-22H,6-17H2,1-5H3 1256.0;808.0;808.0;1068.0;1068.0 2 111.0432:[C]1([C])[C]OC([C])([C])O1;211.2053:[C]([C])[C][C][C][C][C][C][C][C][C][C]O[C][C];227.0885:[C]1([C])[C]2[C]([C]3[C](O1)OC([C])([C])O3)O[C]([C])O2;271.1544:[C]([C])[C][C][C]O[C][C]1[C][C]([C]2[C](O1)OC([C])([C])O2)[O];285.1699:[C]([C])[C][C][C][C]O[C][C]1[C][C]([C]2[C](O1)OC([C])([C])O2)[O] 428.313789128 CNP0191355 C24H44O6 111.0432:[C6H9O2-2H]+;211.2053:[C14H28O-H]+;227.0885:[C11H16O5-H]+;271.1544:[C14H23O5]+;285.1699:[C15H25O5]+ UHFFFAOYSA WHLBCNRCXJZXMF 164.4238511174044 111.0432_305.6;211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1 5 12 1277 1277_CNP0191355 0.5734226658745013
0.5712831497687924 InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/p+1 1156.0;1404.0;1060.0;1244.0;1244.0 2 93.0703:[C]1[C][C][C][C][C]1[C];121.0654:[C]1[C][C]C(=C([C])[C]1)[C]=O;211.2053:[C]([C])C1([C][C])[C]([C])[C]2[C]([C][C]([C])[C][N+]2)O1;271.1544:[C]1[C][C]2[C][C]C(C2=C([C])C13[C]([C])[C]4[C]([C][C][C][N+]4)O3)=O;285.1699:[C]1[C][C]2[C]([C])[C]C(C2=C([C])C13[C]([C])[C]4[C]([C][C][C][N+]4)O3)=O 428.3159206240899 CNP0057056 C27H42NO3+ 93.0703:[C7H10-H]+;121.0654:[C8H8O]+H+;211.2053:[C13H23NO+H]+H+;271.1544:[C17H23NO2-2H]+;285.1699:[C18H25NO2-2H]+ UHFFFAOYSA YQGYDJYDIWCHOB 130.00773344401074 93.0703_446.6;121.0654_517.1;211.2053_329.1;271.1544_999.0;285.1699_282.1 5 12 1277 1277_CNP0057056 0.5290595491670639
0.5410208076779185 InChI=1S/C20H40N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) 696.0;696.0 2 271.1544:[C]([C])([C])[C][C](C(=N[C][C][O])[O])N=C([C]N=C([C])[O])[O];285.1699:[C]([C])([C])[C][C](C(=N[C]([C])[C][O])[O])N=C([C]N=C([C])[O])[O] 428.31110376 CNP0216716 C20H40N6O4 271.1544:[C12H21N3O4]+;285.1699:[C13H23N3O4]+ UHFFFAOYSA VGABNAQMXSGCOP 123.12088844335898 271.1544_999.0;285.1699_282.1 2 12 1277 1277_CNP0216716 0.39253483655338656
0.5410208076779185 InChI=1S/C20H40N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23) 696.0;696.0 2 271.1544:[C]([C][C][N]C(=[N])[N])[C]([C][O])N=C([C]([C][C])N=[C][O])[O];285.1699:[C]([C][C][N]C(=[N])[N])[C]([C][O])N=C([C]([C]([C])[C])N=[C][O])[O] 428.31110376 CNP0337034 C20H40N6O4 271.1544:[C11H21N5O3]+;285.1699:[C12H23N5O3]+ UHFFFAOYSA LEGKKUYXQLEZRW 123.12088844335898 271.1544_999.0;285.1699_282.1 2 12 1277 1277_CNP0337034 0.39253483655338656
0.5216809447975076 InChI=1S/C25H40N4O2/c1-18(2)23-14-21(15-24(30)26-11-12-29(4)5)19(3)13-22(23)17-28-25(31)27-16-20-9-7-6-8-10-20/h6-10,13,18,21-23H,11-12,14-17H2,1-5H3,(H,26,30)(H2,27,28,31) 405.0;1118.0;1409.0;1409.0 2 93.0703:[c]1[c][c][c]c([c]1)[C];211.2053:[C]([C])([C])[C]1[C][C]([C][C][O])C([C])=[C][C]1[C][N];271.1544:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C][C][C][O])[O];285.1699:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C]([C])[C][C][O])[O] 428.31512652 CNP0120711 C25H40N4O2 93.0703:[C7H7+H]+H+;211.2053:[C13H22NO+2H]+H+;271.1544:[C16H20N2O2-H]+;285.1699:[C17H22N2O2-H]+ UHFFFAOYSA GMGVYGVZBBVUAN 118.71968784919169 93.0703_446.6;211.2053_329.1;271.1544_999.0;285.1699_282.1 4 12 1277 1277_CNP0120711 0.4020845009649307
0.4156467433779466 InChI=1S/C24H44O6/c1-18(2)10-7-14-23(5,29-27)15-8-11-19(3)12-9-16-24(6)17-13-21(28-30-24)20(4)22(25)26/h10,19-21,27H,7-9,11-17H2,1-6H3,(H,25,26) 954.0;594.0;708.0 2 111.0432:[C][C][C]([C]([C])[C]=O)[O];211.2053:[C]([C][C]C([C])([C][C][C][C]([C])[C])[O])=C([C])[C];311.2955:[C]([C][C]C([C])([C][C][C][C]([C])[C][C][C][C]([C])[C][C])O[O])=C([C])[C] 428.313789128 CNP0042976 C24H44O6 111.0432:[C6H8O2-H]+;211.2053:[C14H25O+H]+H+;311.2955:[C20H38O2]+H+ UHFFFAOYSA SICMNVSTAIATCD 94.58933112559156 111.0432_305.6;211.2053_329.1;311.2955_387.8 3 12 1277 1277_CNP0042976 0.5109664510572101
0.3834736893312611 InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28) 896.0;908.0;808.0;1256.0 2 93.0703:[C]([C])[C][C][C][C]=[C];121.0654:[C]([C])[C][C][C][C]=[C][C]=O;211.2053:[C]([C][C][C][C][C][C][C][C][C][O])[C][C][C][C];311.2955:[C]([C][C][C][C][C][C][C][C][C]O[C][C]([C])[O])[C][C][C][C][C][C]=[C] 428.3137891279999 CNP0083115 C24H44O6 93.0703:[C7H11-2H]+;121.0654:[C8H11O-2H]+;211.2053:[C14H28O-H]+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA VXOVWFJOWNESCS 87.26766263900298 93.0703_446.6;121.0654_517.1;211.2053_329.1;311.2955_387.8 4 12 1277 1277_CNP0083115 0.567240744207966
0.3834736893312611 InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28) 896.0;908.0;808.0;1256.0 2 93.0703:[C]([C])[C][C][C][C]=[C];121.0654:[C]([C])[C][C][C][C]=[C][C]=O;211.2053:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]([C])[O];311.2955:[C]([C][C][C][C][C][C][C]=[C])[C][C][C][C][C][C][C]([C])O[C][C]([C])[O] 428.3137891279999 CNP0083147 C24H44O6 93.0703:[C7H11-2H]+;121.0654:[C8H11O-2H]+;211.2053:[C14H28O-H]+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA AUKDJCIZWSIDEC 87.26766263900298 93.0703_446.6;121.0654_517.1;211.2053_329.1;311.2955_387.8 4 12 1277 1277_CNP0083147 0.567240744207966
0.2015779564937496 InChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/p+1 1449.0;1392.0;1492.0;696.0 2 93.0703:[C]1[C][C][C][C]([C])[C]1;111.0432:C([C])([C][C]C([C])=O)=O;121.0654:[C]1([C])[C][C][C][C]1[C][C]=O;211.2053:[C]([C])[C]1[C][C][N+]2[C][C]([C])[C][C][C]2C1([C])[O] 428.3159206240899 CNP0295679 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H7O2]+;121.0654:[C8H10O-H]+;211.2053:[C13H24NO]+H+ UHFFFAOYSA HIDAYMRWVVNXAO 45.873387385281845 93.0703_446.6;111.0432_305.6;121.0654_517.1;211.2053_329.1 4 12 1277 1277_CNP0295679 0.27541333860093875
0.1871757299094494 InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1 1156.0;1492.0;1156.0;1060.0 2 93.0703:[C]1[C][C][C][C][C]1[C];111.0432:[C]([C][C]C([C][C])=O)[O];121.0654:[C]1[C][C][C][C]([C]=O)[C]1[C];211.2053:[C]([C])C1([C][C])[C]([C])[C]2[C]([C][C]([C])[C][N+]2)O1 428.3159206240899 CNP0069350 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H8O2-H]+;121.0654:[C8H10O-H]+;211.2053:[C13H23NO+H]+H+ UHFFFAOYSA KYELXPJVGNZIGC 42.595851831275496 93.0703_446.6;111.0432_305.6;121.0654_517.1;211.2053_329.1 4 12 1277 1277_CNP0069350 0.33770383074173604
0.1013051876598983 InChI=1S/C27H41NO3/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28/h18,21-24H,3-17H2,1-2H3/p+1 1256.0;1201.0;796.0 2 93.0703:[C]1[C][C]C([C])([C])[C]1;111.0432:[C]([C])[C]OC([C][C])=O;121.0654:[C]1[C]C([C]=C([C])[C]1[C])=O 428.31592062409 CNP0169863 C27H42NO3+ 93.0703:[C7H11-2H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H10O-H]+ UHFFFAOYSA LDRSZLORBJFCJZ 23.05416821608313 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0169863 0.40462293959759665
0.0957308588805644 InChI=1S/C27H41NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h13,18,22,24H,1,5-12,14-17,19H2,2-4H3/p+1 1244.0;1244.0;1001.0 2 93.0703:[C]([C])[C]C(=[C])[C][C];111.0432:[C][C][C][C]C(=O)O[C];121.0654:[C]([C]c1[c][c]oc1[C])[C] 428.31592062409 CNP0064600 C27H42NO3+ 93.0703:[C7H11-2H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H9O]+ UHFFFAOYSA FSLAVQGJZYEXIY 21.785610145770324 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0064600 0.2017600845082284
0.0900781928372488 InChI=1S/C27H41NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h6,20-23H,3-5,7-18H2,1-2H3/p+1 1420.0;1201.0;1256.0 2 93.0703:[C]1[C][C][C][C][C]1[C];111.0432:[C][C]C(=O)O[C]([C])[C];121.0654:[C]1[C][C]([C]C(=[C])[C]1[C])[O] 428.31592062409 CNP0050661 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H11O-2H]+ UHFFFAOYSA ZYGWUUXTYQHKMO 20.49922475088373 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0050661 0.4534947184913819
1.0 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3 612.0;896.0;696.0;896.0;696.0;908.0;896.0;448.0;696.0;808.0;808.0;796.0;696.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])=[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];127.1122:[C](=[C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]OC([C][C][C])=O 688.506675276 CNP0150747 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H12O+2H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA OUICMEDLCFNSEM 143.15149601261317 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0150747 1.0
0.9997396300729756 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32,34,43,46H,3-4,9-10,15-16,21,23,25,30-31,33,35-42H2,1-2H3 612.0;896.0;696.0;896.0;708.0;908.0;896.0;448.0;696.0;808.0;808.0;796.0;696.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])=[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C][C]C(=O)[O];127.1122:[C](=[C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C]([C][O])[C][O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C]([C][O])[C][O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]OC([C][C][C])=O 688.506675276 CNP0057155 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H12O+2H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA CIGBUIJNIAKRIV 143.11422366804294 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0057155 0.9998836031478304
0.9822498195265682 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,32-35,43,46H,3-5,7,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3 612.0;612.0;696.0;696.0;896.0;696.0;896.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0055374 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA SVPAZKZROFIXSO 140.61053112334753 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0055374 0.9492908794611838
0.9818968547623348 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3 612.0;612.0;696.0;696.0;896.0;696.0;908.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0023682 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA STFDXSFZJYFVLD 140.5600036893078 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0023682 0.9491330886289129
0.9728981006047682 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,33,35,43,46H,3-4,9-10,15-16,21,23,25,30-32,34,36-42H2,1-2H3 612.0;696.0;696.0;896.0;696.0;1072.0;896.0;448.0;696.0;808.0;808.0;796.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];127.1122:[C]([C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])OC([C])=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0060103 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H13O+H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA RFINBXDIXFPFTO 139.2718185694024 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0060103 0.9838982133027235
0.9705555485920396 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3 612.0;696.0;696.0;896.0;796.0;1072.0;908.0;448.0;696.0;808.0;808.0;796.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])[C][C][C]C(=O)O[C];127.1122:[C]([C])[C][C][C][C][C][C]=O;133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C]([C][O])[C][O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C]([C][O])[C][O];227.0883:[C]([C])=[C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0052926 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H12O2-H]+;127.1122:[C8H13O+H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA YCNDIMXDDFVUAL 138.93647874429294 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0052926 0.9828509891342456
0.955384092665546 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,43,46H,3-4,6,8-10,15-16,21,23,25,30-31,36-42H2,1-2H3 612.0;612.0;796.0;696.0;896.0;696.0;896.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0313911 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA SEZDBSFMICHKGG 136.76466213172597 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0313911 0.9372807134884685
0.9550311279013128 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3 612.0;612.0;696.0;796.0;896.0;696.0;908.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0052487 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA NKWCJWBTGOMXKM 136.71413469768623 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0052487 0.9371229226561977
0.8577524278177131 InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44) 348.0;348.0;796.0;961.0;1061.0;1161.0;696.0;796.0;348.0;653.0;1061.0;640.0 2 83.0861:[C]([C])[C][C][C]=[C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])([C][C][O])[O];89.0594:[C]([C])([C][C][O])[O];127.0768:[C]([C])[C][C][C]([C][C][O])[O];127.1122:[C](=[C])[C][C][C][C][C][C][O];151.1468:[C]([C])[C][C][C][C][C][C][C][C]=[C];183.1763:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];209.0816:[C]([C][N+]([C])([C])[C])OP([O-])(=O)O[C][C];225.109:[C]([C][N+]([C])([C])[C])OP([O-])(=O)O[C][C][N];283.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C][C][O])[O];311.2952:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]N=C([C])[O])[O] 688.5155393059999 CNP0179151 C37H73N2O7P 83.0861:[C6H11]+;85.1007:[C6H13]+;87.0439:[C4H7O2]+;89.0594:[C4H7O2+H]+H+;127.0768:[C7H13O2-2H]+;127.1122:[C8H14O]+H+;151.1468:[C11H20-H]+;183.1763:[C12H23O]+;209.0816:[C7H16NO4P]+;225.109:[C7H16N2O4P+H]+H+;283.2622:[C18H34O2]+H+;311.2952:[C19H35NO2+H]+H+ UHFFFAOYSA ZNHNJXWKKQKMBU 122.7885432505566 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;151.1468_407.3;183.1763_353.5;209.0816_330.4;225.109_445.7;283.2622_999.0;311.2952_353.5 12 19 1798 1798_CNP0179151 0.7750737880194059
1.0 InChI=1S/C24H40O6/c1-2-3-12-18(25)15-19(26)13-10-8-6-4-5-7-9-11-14-21(28)24-22(29)16-20(27)17-23(24)30/h16-19,25-27,29-30H,2-15H2,1H3 696.0;696.0;808.0;696.0;696.0;448.0;348.0;348.0;1191.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:[C]([C])([C][C][O])[O];197.079:[C]([C])[C]C(c1c([c]c([c]c1[O])[O])[O])=O;299.2575:[C]([C])[C][C][C]([C][C]([C][C][C][C][C][C][C][C][C][C][C]=O)[O])[O];300.2628:[C]([C])[C][C][C]([C][C]([C][C][C][C][C][C][C][C][C][C][C]=O)[O])[O];309.2026:[C]([C][C][C][C][C][C][O])[C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O] 424.282489 CNP0277091 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H8O2]+H+;197.079:[C10H11O4+H]+H+;299.2575:[C18H35O3]+;300.2628:[C18H35O3]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA FBFXIJVFPQRQJE 326.610964605929 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;197.079_466.2;299.2575_999.0;300.2628_333.0;309.2026_557.8 9 20 1289 1289_CNP0277091 0.665132931130675
0.9424394437324776 InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29-19(2)25)24(28)21(27)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3 460.0;348.0;348.0;896.0;708.0;708.0;696.0;796.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];197.079:[C]([C])[C]C1(C([C]=[C][C]1OC([C])=O)=O)[O];227.0876:[C]([C])[C][C](C1(C([C]=[C][C]1OC([C])=O)=O)[O])[O];299.2575:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][O])OC([C])=O;300.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][O])OC([C])=O;309.2026:[C]([C])[C][C][C][C][C][C][C][C][C]C1(C([C]=[C][C]1OC([C])=O)=O)[O] 424.282489 CNP0259741 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;89.06:[C4H6O2+2H]+H+;197.079:[C10H12O4]+H+;227.0876:[C11H14O5]+H+;299.2575:[C18H34O3]+H+;300.2628:[C18H34O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA ZKCYUNQFSFGHND 307.8110558001397 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;299.2575_999.0;300.2628_333.0;309.2026_557.8 9 20 1289 1289_CNP0259741 0.8835361854169107
0.7097770289781956 InChI=1S/C25H36N4O2/c1-17(2)23-13-21(14-24(30)27-10-11-29(4)5)18(3)12-22(23)16-28-25(31)20-8-6-19(15-26)7-9-20/h6-9,12,17,21-23H,10-11,13-14,16H2,1-5H3,(H,27,30)(H,28,31) 1061.0;696.0;2167.0;1044.0;1101.0;1201.0;1044.0;1703.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]c1C([N][C][C][C]=[C])=O)C#N;239.1497:[c]1[c]c([c][c]c1[C][N][C][C]([C])[C]([C])[C]([C])[C])C#N;309.2026:[c]1[c]c([c][c]c1C([N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C])=O)C#N;373.3065:[c]([c])c([c][c])[C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(=N[C][C]N([C])[C])[O] 424.283826392 CNP0015586 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H9N2O]+;239.1497:[C16H19N2]+;309.2026:[C20H25N2O]+;373.3065:[C23H36N3O+2H]+H+ UHFFFAOYSA CJVZUINNBHLMTE 231.82096008969887 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;239.1497_799.2;309.2026_557.8;373.3065_349.7 9 20 1289 1289_CNP0015586 0.427816803183727
0.6816111990575067 InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3 460.0;348.0;348.0;708.0;708.0;1520.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];197.079:[C]([C])C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;227.0876:[C]([C])[C]C(C1([C]([C]=[C][C]1OC([C])=O)[O])[O])=O;299.2575:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]([C]([C])[O])[O])=O;309.2026:[C]([C])[C][C][C][C][C][C][C][C]C(C1([C][C]=[C][C]1OC([C])=O)[O])=O 424.282489 CNP0331587 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;197.079:[C10H12O4]+H+;227.0876:[C11H14O5]+H+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA GBSJJHOHZCOVQW 222.62169121037613 45.033_358.0;71.0865_466.2;85.1003_524.5;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 7 20 1289 1289_CNP0331587 0.7450729750816051
0.6486143758705196 InChI=1S/C24H40O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h9,13,18,22-23,27H,7-8,10-12,14-16H2,1-6H3 460.0;448.0;708.0;1256.0;796.0;808.0;1639.0;808.0 2 45.033:[C]([C])=O;71.0865:[C][C]=C([C])[C];81.0707:[C]([C]=C([C])[C])[C];95.0844:[C]([C][C][C][C])[C][C];197.079:[C]([C][C]=[C][C]OC([C])=O)[C]OC([C])=O;227.0876:[C]([C]C(=[C][C]OC([C])=O)[C][O])[C]OC([C])=O;299.2575:[C]([C][C]C([C])([C]([C])O[C][C])O[C])[C]([C])[C]([C][C]=C([C])[C])[O];309.2026:[C]([C][C]C1([C])[C]([C][C]C(=[C][C])[C]O1)OC([C])=O)[C]([C])[C]([C])[O] 424.282489 CNP0194639 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H8]+H+;95.0844:[C7H13-2H]+;197.079:[C10H14O4-H]+;227.0876:[C11H16O5-H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H30O4-H]+ UHFFFAOYSA NIYAENRGXVJXGA 211.844566960343 45.033_358.0;71.0865_466.2;81.0707_341.3;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 8 20 1289 1289_CNP0194639 0.7403655398379043
0.6229595610435632 InChI=1S/C24H40O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,16,18-20,25-26H,5,7-15H2,1-4H3,(H,27,28) 348.0;696.0;908.0;808.0;1156.0;1044.0;1244.0;1244.0;1520.0;1144.0 2 45.033:[C]([C])[O];71.0865:[C][C][C]([C])[C];81.0707:[C][C][C]([C])[C][C];85.1003:[C][C][C]([C])[C][C];89.06:[C]([C][O])[C]([C])[O];95.0844:[C]([C])=C([C])[C]([C])[C];197.079:[C]([C]C(=O)[O])C(=O)O[C][C][C]([C])[C][C];227.0876:[C]([C]C(=O)[O])C(=O)O[C][C]([C]([C])[O])[C]([C])[C];299.2575:[C]([C][C]([C])[C][C][O])C1([C])[C]([C][O])[C]([C]C([C])([C][C])[C]1[C])[O];309.2026:[C]=1[C][C][C](C([C])([C])[C][C]OC([C][C]C(=O)[O])=O)C([C])([C])C1[C] 424.282489 CNP0365314 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;197.079:[C10H15O4-2H]+;227.0876:[C11H17O5-2H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA DQBYZULBDHLLAH 203.4654231429243 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 10 20 1289 1289_CNP0365314 1.0
0.6127745819948974 InChI=1S/C24H40O6/c1-16(11-13-25)10-12-23(3)18(15-26)19(30-22(29)9-8-21(27)28)14-24(4)17(2)6-5-7-20(23)24/h6,16,18-20,25-26H,5,7-15H2,1-4H3,(H,27,28) 348.0;696.0;908.0;808.0;1156.0;1044.0;1756.0;1244.0;1520.0;1144.0 2 45.033:[C]([C])[O];71.0865:[C][C][C]([C])[C];81.0707:[C][C][C]([C])[C][C];85.1003:[C][C][C]([C])[C][C];89.06:[C]([C][O])[C]([C])[O];95.0844:[C]([C])=C([C])[C]([C])[C];197.079:[C]([C]C(=O)[O])C(=O)O[C][C][C]([C])[C][C];227.0876:[C]([C]C(=O)[O])C(=O)O[C]([C])[C]([C][O])[C]([C])[C];299.2575:[C]([C][C]([C])[C][C][O])C1([C])[C]([C][O])[C]([C]C([C])([C][C])[C]1[C])[O];309.2026:[C]=1[C][C][C]([C]([C])[C][C])C([C])([C][C]OC([C][C]C(=O)[O])=O)C1[C] 424.282489 CNP0158669 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;197.079:[C10H14O4-H]+;227.0876:[C11H17O5-2H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA WWZZSZPMEOPTGE 200.1388973113484 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 10 20 1289 1289_CNP0158669 0.9661107167649349
0.6082170228320177 InChI=1S/C25H36N4O2/c1-16(2)23-11-21(18(5)10-22(23)15-28-25(31)29-17(3)4)12-24(30)27-14-20-8-6-19(13-26)7-9-20/h6-10,16-17,21-23H,11-12,14-15H2,1-5H3,(H,27,30)(H2,28,29,31) 1061.0;696.0;1044.0;1101.0;853.0;1201.0;1408.0;1001.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C])[N]C(=[N])[O];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]c1[C]N=C([C][C][C])[O])C#N;239.1497:[C]([C])([C])[N]C(=N[C][C][C]=C([C])[C][C]C(=[N])[O])[O];309.2026:[c]1[c]c([c][c]c1[C]N=C([C][C]2[C][C]([C]([C])[C])[C][C]=C2[C])[O])C#N 424.283826392 CNP0040511 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C3H6N2O+2H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H10N2O-H]+;239.1497:[C12H20N3O2]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA OATVIFYZJOGUCO 198.65034851691163 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;239.1497_799.2;309.2026_557.8 9 20 1289 1289_CNP0040511 0.37273463956487485
0.6064472053404832 InChI=1S/C25H36N4O2/c1-16(2)23-13-21(18(4)12-22(23)15-26-10-11-27-19(5)30)14-24-28-29-25(31-24)20-8-6-17(3)7-9-20/h6-9,12,16,21-23,26H,10-11,13-15H2,1-5H3,(H,27,30) 613.0;696.0;1044.0;1101.0;853.0;1201.0;1456.0;1408.0;1948.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C][N])N=[C][O];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c]c([C])[c][c]c1-[c]n[n];197.079:[c]1[c][c][c][c]c1-c2nnc([C][C][C][C])o2;239.1497:[C]([C][N][C][C][C]=C([C])[C][C]c([n])o)N=C([C])[O];309.2026:[c]1[c]c([C])[c][c]c1-c2nnc([C][C]3[C][C]([C]([C])[C])[C][C]=C3[C])o2 424.283826392 CNP0015460 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C3H6N2O+2H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;197.079:[C12H10N2O-H]+;239.1497:[C12H19N3O2+H]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA GTDMEGDIUPLWGX 198.07230671882516 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;239.1497_799.2;309.2026_557.8 10 20 1289 1289_CNP0015460 0.35691183385450614
0.525654780079386 InChI=1S/C24H40O6/c1-5-6-7-8-9-10-11-12-13-14-22(29-18(2)25)16-20-15-21(27)17-23(28-4)24(20)30-19(3)26/h15,17,21-22,24,27H,5-14,16H2,1-4H3 460.0;348.0;348.0;896.0;348.0;708.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];197.079:C([C])(=O)O[C]1C(=[C][C]([C]=C1O[C])[O])[C];227.0876:C([C])(=O)O[C]1C(=[C][C]([C]=C1O[C])[O])[C][C][O];309.2026:[C]([C])[C][C][C][C][C][C][C]C1=[C][C]([C]=C([C]1OC([C])=O)O[C])[O] 424.282489 CNP0081579 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;89.06:[C4H6O2+2H]+H+;197.079:[C10H13O4]+;227.0876:[C11H14O5]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA HFDGMEPDIPKCEW 171.68461477144575 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;309.2026_557.8 7 20 1289 1289_CNP0081579 0.581676984250908
0.4594337003363849 InChI=1S/C25H36N4O2/c1-17(2)21-14-19(15-24-27-22-7-5-6-8-23(22)28(24)4)18(3)13-20(21)16-26-25(30)29-9-11-31-12-10-29/h5-8,13,17,19-21H,9-12,14-16H2,1-4H3,(H,26,30) 665.0;696.0;1044.0;1101.0;1201.0;448.0;696.0;1531.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c][c]c2c([c]1)n([C])[c]n2;239.1497:[c]1[c][c]c2c([c]1)n([C])c([C][C]3[C][C][C][C]=C3[C])n2;309.2026:[c]1[c][c]c([c][c]1)n[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][O] 424.283826392 CNP0420840 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;239.1497:[C16H18N2]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA HXNIOUHGZFLWBL 150.056084039338 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2;309.2026_557.8 8 20 1289 1289_CNP0420840 0.2826095320174365
0.4464682376925917 InChI=1S/C25H36N4O2/c1-4-9-29-17-19-16-22(25(30)26-8-10-28-11-13-31-14-12-28)27-21(15-18(2)3)20-6-5-7-23(29)24(19)20/h4-7,17-18,21-22,27H,1,8-16H2,2-3H3,(H,26,30) 665.0;653.0;2241.0;2341.0;2141.0;2184.0;753.0;958.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][c];85.1003:[C]([C])([C])[C][C][c];95.0844:[C]([C])([C])[C][C][c][c];133.0842:[C](=[C])[C]n([c][c][C])[c][c][c];239.1497:[C](=[C])[C]n1[c][c]c2c([c][c][c]c21)[C]([C][C]([C])[C])[N];309.2026:[C](=[C])[C]n1[c]c([C][C]C(=N[C])[O])c2c([c][c][c]c21)[C][C][C]([C])[C] 424.283826392 CNP0010772 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H11]+;133.0842:[C9H10N]+H+;239.1497:[C16H20N2-H]+;309.2026:[C20H25N2O]+ UHFFFAOYSA HOTOJZPGHJFMGF 145.82142177868656 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2;309.2026_557.8 8 20 1289 1289_CNP0010772 0.2670321752137077
0.4460274900981798 InChI=1S/C24H40O6/c1-2-3-4-11-16-25-17-18-19-20(28-23(27-19)12-7-5-8-13-23)21-22(26-18)30-24(29-21)14-9-6-10-15-24/h18-22H,2-17H2,1H3 696.0;348.0;820.0;360.0;1156.0;1256.0;1068.0;820.0 2 45.033:O([C])[C];71.0865:[C]([C])[C][C][C];81.0707:[C]1[C][C][C][C][C]1;85.1003:[C]([C])[C][C][C][C];89.06:[C]([C])O[C][C][O];197.079:[C]1[C][C][C]C2([C]1)O[C][C](O[C][C][O])O2;227.0876:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C]O[C]3O2)[O])[O];309.2026:[C]([C])[C][C][C][C]O[C][C]1[C][C][C]2[C](O1)OC3([C][C][C][C][C]3)O2 424.282489 CNP0136409 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H11]+;81.0707:[C6H10-H]+;85.1003:[C6H13]+;89.06:[C4H7O2+H]+H+;197.079:[C10H15O4-2H]+;227.0876:[C11H15O5]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA OXLUIJSXMUVGQM 145.67746878172795 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0136409 0.3224082175262764
0.4323364017029735 InChI=1S/C24H40O6/c1-6-16-13-17-9-10-20(27-17)14(4)24(26)30-19(8-3)18(7-2)22-12-11-21(29-22)15(5)23(25)28-16/h14-22H,6-13H2,1-5H3 1156.0;1156.0;1516.0;708.0;1516.0;1056.0;1056.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]([C][C])[C][C][C];85.1003:[C]([C])[C][C][C][C];95.0844:[C]([C][C][C])[C][C][C];197.079:[C]1[C][C]([C][C]O[C]=O)O[C]1[C]([C])[C]=O;227.0876:[C]1[C][C]([C][C]([C])O[C]=O)O[C]1[C]([C])C(=O)[O];309.2026:[C]([C])[C]([C]([C][C])OC([C]([C])[C]1[C][C][C]([C])O1)=O)[C]2[C][C][C]O2 424.282489 CNP0157538 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;95.0844:[C7H12-H]+;197.079:[C10H13O4]+;227.0876:[C11H15O5]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA WXXNFLCYXOJNHC 141.20580919446456 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0157538 0.6136386459196684
0.4277089522594987 InChI=1S/C24H40O6/c1-7-8-19(27)30-24(6)10-9-18(26)23(5,28)12-17-20-14(4)16(25)11-15(13(2)3)21(20)22(24)29-17/h13,15-18,20-22,25-26,28H,4,7-12H2,1-3,5-6H3 696.0;696.0;1056.0;1492.0;460.0;1492.0;1504.0;1244.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][C];85.1003:[C]([C])([C])[C]([C])[C];89.06:[C]([C])[C]C(=O)[O];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[C]([C]C([C])([C]([C])[O])[O])[O];227.0876:[C]1[C][C](C([C])([C][C]O[C]C1([C])O[C]=O)[O])[O];309.2026:[C]([C])[C]C(=O)O[C]([C])[C]1[C]2[C]([C][C](C(=[C])[C]2[C]O1)[O])[C]([C])[C] 424.282489 CNP0308407 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;227.0876:[C11H17O5-2H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA JDESYVAHKZVDPZ 139.6944334680661 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;227.0876_391.3;309.2026_557.8 9 20 1289 1289_CNP0308407 0.5967083943151874
0.4233329832401413 InChI=1S/C24H40O6/c1-15(25)28-14-19(29-16(2)26)24(7)13-17(27)20-22(5)11-8-10-21(3,4)18(22)9-12-23(20,6)30-24/h17-20,27H,8-14H2,1-7H3 460.0;696.0;1492.0;696.0;908.0;1492.0;1068.0;1256.0;1044.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C][C][C][C]([C])[C];85.1003:[C]([C][C])[C]([C])[C];89.06:C([C])(=O)O[C][C];95.0844:[C]([C])[C]([C])[C][C][C];197.079:C([C])(=O)O[C][C]([C]([C])[C][C])OC([C])=O;227.0876:C([C])(=O)O[C]([C][O])C1([C])[C][C]([C][C]([C])O1)[O];309.2026:[C][C][C]C1([C])[C][C][C]C2([C])[C]1[C]([C]C([C])([C]OC([C])=O)O2)[O] 424.282489 CNP0377866 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H13O4]+;227.0876:[C11H17O5-2H]+;309.2026:[C18H29O4]+ UHFFFAOYSA GCXYZMBESPRGQQ 138.26519400556813 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;309.2026_557.8 9 20 1289 1289_CNP0377866 0.4588002674623635
0.4153606426344191 InChI=1S/C25H36N4O2/c1-18(30)29-12-10-20(11-13-29)26-24-15-19(25(24,2)3)14-21-16-23(31-27-21)17-28(4)22-8-6-5-7-9-22/h5-9,16,19-20,24,26H,10-15,17H2,1-4H3 405.0;1015.0;753.0;853.0;753.0;1355.0;1201.0;2146.0;2116.0 2 45.033:[C]([C])=O;71.0865:[C][C][C][C][C];81.0707:[C]1[C][C]C1([C])[C];85.1003:[C]1[C][C]C1([C])[C];95.0844:[C]1([C])[C][C]C1([C])[C];133.0842:[c]1[c][c][c]c([c]1)N([C])[C][c];197.079:[c]1[c][c][c]c([c]1)[N][C]c2[c]c([C][C])no2;239.1497:[c]1[c][c][c]c([c]1)N([C])[C][c][c]c([C][C][C]([C])[C])[n];309.2026:[c]1[c][c][c]c([c]1)N([C])[C]c([c][c][C][C]2[C][C](C2([C])[C])[N][C][C])o 424.283826392 CNP0004109 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H12-H]+;133.0842:[C9H10N]+H+;197.079:[C12H11N2O-2H]+;239.1497:[C16H20N2-H]+;309.2026:[C20H27N2O-2H]+ UHFFFAOYSA OPWJFJFXJCBPIQ 135.66134015016618 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;197.079_466.2;239.1497_799.2;309.2026_557.8 9 20 1289 1289_CNP0004109 0.24928407143097445
0.4112955615538917 InChI=1S/C24H40O6/c1-7-8-18(27)30-24(6)10-9-17(26)23(5,28)12-16-20-14(4)11-15(25)19(13(2)3)21(20)22(24)29-16/h13,15-17,19-22,25-26,28H,4,7-12H2,1-3,5-6H3 696.0;1256.0;1156.0;1256.0;460.0;1504.0;1244.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C])[C]C(=O)[O];133.0842:[C]([C]C([C])([C]([C])[O])[O])[O];227.0876:[C]1[C][C](C([C])([C][C]O[C]C1([C])O[C]=O)[O])[O];309.2026:[C]([C])[C]C(=O)O[C]([C])[C]1[C]2[C]([C]([C])[C])[C]([C]C(=[C])[C]2[C]O1)[O] 424.282489 CNP0217299 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H8+2H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;89.06:[C4H7O2+H]+H+;133.0842:[C6H11O3+H]+H+;227.0876:[C11H17O5-2H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA YMPUYXOKIAXWFK 134.3336400972538 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;133.0842_632.7;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0217299 0.5907269797991613
0.4095894977400817 InChI=1S/C25H36N4O2/c1-27(18-20-10-9-17-28-15-8-6-13-23(20)28)24(30)14-3-2-7-16-29-19-26-22-12-5-4-11-21(22)25(29)31/h4-5,11-12,19-20,23H,2-3,6-10,13-18H2,1H3 853.0;653.0;1977.0;1101.0;1423.0;1449.0 2 45.033:[C]([C])=O;71.0865:[C]([C][C][C])[C];133.0842:[c]1[c][c][c]c([c]1)n[c]n[C];227.0876:[C]([C][C][C]n([c])c(c1[c][c][c][c][c]1)=O)[C][C]=O;239.1497:[C]([C][C][C]n([c][n])c=O)[C]C(N([C])[C][C][C])=O;373.3065:[C]([C][C][C]n[c]n[c][c][c][c])[C]C(N([C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O 424.283826392 CNP0238865 C25H36N4O2 45.033:[C2H2O+2H]+H+;71.0865:[C5H10]+H+;133.0842:[C8H7N2+H]+H+;227.0876:[C14H15NO2-2H]+;239.1497:[C12H19N3O2+H]+H+;373.3065:[C22H35N4O+H]+H+ UHFFFAOYSA IUAHIFOJXGFEPE 133.77642094934606 45.033_358.0;71.0865_466.2;133.0842_632.7;227.0876_391.3;239.1497_799.2;373.3065_349.7 6 20 1289 1289_CNP0238865 0.24525220808916942
0.4062938745257654 InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28) 448.0;696.0;796.0;696.0;1156.0;796.0;1651.0;1160.0;808.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C]([C][C])=C([C])[C];85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])[C]([C])O[O];95.0844:[C]([C][C])=C([C])[C][C];133.0842:[C][C][C]([C]([C])[C][O])O[O];197.079:[C][C][C]C1([C])[C][C][C]([C]C(=O)[O])OO1;309.2026:[C]([C][C][C]([C])O[O])=C([C])[C][C]C(C([C])([C])[C][C][C]C([C])=O)=O 424.282489 CNP0127106 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H12-H]+;133.0842:[C6H10O3+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA UCWHHFGTUDDROG 132.70003427234053 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;309.2026_557.8 9 20 1289 1289_CNP0127106 0.36202195336694193
0.3658413046870289 InChI=1S/C24H40O6/c1-14(13-24(6)23(30-24)17(4)21(28)18(5)25)8-7-9-15(2)22-16(3)10-11-19(29-22)12-20(26)27/h7-9,14,16-19,21-23,25,28H,10-13H2,1-6H3,(H,26,27) 348.0;896.0;960.0;1156.0;696.0;696.0;708.0;708.0 2 45.033:[C]([C])[O];71.0865:[C](=[C])[C]([C])[C];81.0707:[C](=[C][C])[C]([C])[C];85.1003:[C]([C][C][C])[C][C];89.06:[C]([C])([C]([C])[O])[O];95.0844:[C](=[C][C]=[C][C])[C][C];133.0842:[C]([C])([C]([C]([C])[O])[O])[C][O];309.2026:[C](=[C][C]=C([C])[C]1[C]([C])[C][C][C]([C]C(=O)[O])O1)[C]([C])[C][C]([C])[O] 424.282489 CNP0152476 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H8+2H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H10]+H+;133.0842:[C6H12O3]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA TVGPUJOEKQVGKN 119.4877814165221 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0152476 0.5852703350818262
0.3625239289688236 InChI=1S/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,21-24,30H,1,6-7,10-18H2,2H3/p+1 1144.0;1756.0;1604.0;1392.0;1756.0;1144.0;1044.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C]([C])[C];81.0707:C(=[C])([C])[C][C][C];85.1003:[C][C][C][C]([C])[C];95.0844:[C]1[C][C][C][C]C1=[C];239.1497:[C]1[C]C([C][C][N+]1[C][C]2[C]([C])[C]([C])OC2=O)([C])[O];373.3065:[c]1[c][c][c]c([c]1)[C]C2([C][C][N+]([C][C]2)[C][C][C]3[C][C]C([C])([C][C][C])[C][C]3[O])[O] 424.28462049608993 CNP0058556 C27H38NO3+ 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H8]+H+;85.1003:[C6H11+H]+H+;95.0844:[C7H9+H]+H+;239.1497:[C13H21NO3]+;373.3065:[C24H36NO2+2H]+H+ UHFFFAOYSA ARYDPXCLLLRKHT 118.40429013323876 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2;373.3065_349.7 7 20 1289 1289_CNP0058556 0.3287715608536056
0.3571064829435044 InChI=1S/C24H40O6/c1-7-8-17(26)30-23(5)12-11-16(25)24(6,28)21(27)20-18-14(4)9-10-15(13(2)3)19(18)22(23)29-20/h13,15-16,18-22,25,27-28H,4,7-12H2,1-3,5-6H3 696.0;696.0;1392.0;696.0;460.0;1044.0;696.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C][C]C(=[C])[C][C];85.1003:[C]([C])[C][C]([C])[C];89.06:[C]([C])[C]C(=O)[O];95.0844:[C]([C][C]=[C])[C][C][C];133.0842:[C][C][C](C([C])([C][O])[O])[O];309.2026:[C]1[C]C(=[C])[C]2[C]([C]1[C]([C])[C])[C]O[C]2[C](C([C])([C]([C][C])[O])[O])[O] 424.282489 CNP0340863 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H8]+H+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;133.0842:[C6H12O3]+H+;309.2026:[C18H30O4-H]+ UHFFFAOYSA PQYFROFSCDOVOT 116.6348928612087 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0340863 0.5292324273368226
0.3555367425596176 InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3 460.0;1156.0;1256.0;1156.0;1256.0;1492.0;1244.0;796.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C][C][C][C]([C])[C];85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])O[C]O[C];95.0844:[C]([C][C][C])[C][C][C];197.079:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2026:[C]1[C][C]([C])C2([C][C]C3([C][C](O[C])O[C]3O[C])O2)C([C])([C][C])[C]1 424.282489 CNP0079264 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA LGITXCALUZAZQD 116.12219844024656 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;309.2026_557.8 8 20 1289 1289_CNP0079264 0.37882354626169246
0.3524015166786361 InChI=1S/C24H40O6/c1-17(11-15-25)6-7-19-23(3)13-5-12-22(2,18(23)10-14-24(19,4)29)16-30-21(28)9-8-20(26)27/h15,17-19,29H,5-14,16H2,1-4H3,(H,26,27) 448.0;696.0;1244.0;1144.0;896.0;1492.0;1592.0;808.0 2 45.033:[C]([C])=O;71.0865:[C][C][C]([C])[C];81.0707:[C]([C][C]([C])[C])[C];85.1003:[C]([C][C]([C])[C])[C];89.06:[C]([C])C(=O)O[C];95.0844:[C]([C])[C]([C])[C][C][C];197.079:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C][C];309.2026:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2)[O] 424.282489 CNP0268622 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H15O4-2H]+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA MBXSJNGOAVCUIS 115.0981992910017 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;309.2026_557.8 8 20 1289 1289_CNP0268622 0.6400386056630604
0.3474016403578058 InChI=1S/C24H40O6/c1-5-15(2)24(28)30-21-8-6-7-17-10-9-16(3)20(23(17)21)12-11-18(25)13-19(26)14-22(27)29-4/h9-10,15-21,23,25-26H,5-8,11-14H2,1-4H3 696.0;1144.0;1044.0;1508.0;696.0;1044.0;1191.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]=[C][C]([C])[C][C];85.1003:[C]([C])[C][C]([C])[C];89.06:[C]([C])([C][C][O])[O];95.0844:[C]([C])[C][C]=[C][C][C];133.0842:[C]([C][C]([C][C]O[C])[O])[O];309.2026:[C]1[C][C][C]([C]2[C]1[C]=[C][C]([C])[C]2[C][C][C]([C][C]([C])[O])[O])O[C]=O 424.282489 CNP0413162 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H11]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA GHMNDPOMCUTYGM 113.465184862945 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0413162 0.9212028785203349
0.344625688373621 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])([C]([C])[O])[O];95.0844:[C][C][C][C]([C])[C][C];133.0842:[C]([C][C]([C][O])[O])[C][C][O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C]([C]([C][C]4[C][C]3[O])[O])[O] 424.282489 CNP0066782 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA IMMADCCLTPCOKH 112.55852850769068 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0066782 0.3380245844691306
0.344625688373621 InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C][C][C]([C][O])[O];95.0844:[C][C][C][C]([C])[C][C];133.0842:[C]([C][C][O])[C]([C]([C])[O])[O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C][C]([C]([C]4[C][C]3[O])[O])[O] 424.282489 CNP0164508 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA WGGZRKVUOFMQHM 112.55852850769068 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0164508 0.33271572845699854
0.3446141195779911 InChI=1S/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29) 696.0;1592.0;1044.0;1592.0;696.0;1044.0;1639.0;1244.0;1392.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C]([C])[C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C]([C])([C])[C]([C])[C];89.06:[C][C][C]([C][O])[O];95.0844:[C]1[C][C]C([C])([C])[C]1;133.0842:[C]([C][C]([C]([C])[O])[O])[C][O];197.079:[C]1[C][C][C][C]1[C]([C]([C][C]C(=O)[O])[O])[O];309.2026:[C]([C][C]([C]([C]([C])C1([C])[C][C][C]([C][C]1[C])[C]([C])[C])[O])[O])C(=O)[O] 424.282489 CNP0099608 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H8+2H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H11]+;133.0842:[C6H10O3+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H29O4]+ UHFFFAOYSA JHBLUEHIRYMJOU 112.55475001219064 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;309.2026_557.8 9 20 1289 1289_CNP0099608 0.3309600262122041
0.3429027810108067 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28) 696.0;1144.0;1044.0;1144.0;896.0;1056.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C][C])C(=O)[O];95.0844:[C]1[C][C][C][C][C]1[C];133.0842:[C]([C])([C][C][C]([C][O])[O])[O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C][C]([C][C]4[C]([C]3[O])[O])[O] 424.282489 CNP0216165 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H10]+H+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA COCMFMBNEAMQMA 111.9958080719952 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0216165 0.3318005219745749
0.3379816075975039 InChI=1S/C24H40O6/c1-15-13-17(28-16(2)25)19-21(3,4)9-8-10-22(19,5)24(15)12-11-23(30-24)14-18(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3 460.0;696.0;696.0;1256.0;1244.0;796.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];85.1003:[C]([C][C])[C]([C])[C];89.06:[C]([C])O[C]O[C];197.079:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2026:[C]1[C][C]C([C])([C]C1([C])[C])[C]2[C][C]C3([C][C](O[C])O[C]3O[C])O2 424.282489 CNP0194238 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;85.1003:[C6H12]+H+;89.06:[C4H6O2+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA YCGYYZXBHVNOIX 110.38849887648334 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;309.2026_557.8 6 20 1289 1289_CNP0194238 0.36448278511953475
0.3311354210493011 InChI=1S/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24,30H,6-7,10-14,16-18H2,1-2H3/p+1 1144.0;696.0;2132.0;1392.0;1756.0;1308.0;1308.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C])[C][C];81.0707:[C]([C])([C])[C]=[C][C];85.1003:[C][C][C][C]([C])[C];95.0844:[C]1[C][C][C]([C])[C][C]1;239.1497:[C]1[C]C([C][C][N+]1[C][C]2[C]([C])[C]([C])OC2=O)([C])[O];373.3065:[C]1[C][C]C2([C])[C][C]([C]([C]=C2[C]1[C])[C][C][N+]3[C][C]C([C][C]3)([C]c([c][c])[c])[O])[O] 424.28462049609 CNP0060376 C27H38NO3+ 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H8]+H+;85.1003:[C6H11+H]+H+;95.0844:[C7H10]+H+;239.1497:[C13H20NO3]+H+;373.3065:[C24H36NO2+2H]+H+ UHFFFAOYSA NGFMXGRTLRTGJZ 108.15245928410268 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2;373.3065_349.7 7 20 1289 1289_CNP0060376 0.3305961795200218
0.3302320356690762 InChI=1S/C25H36N4O2/c1-28(18-20-8-4-2-5-9-20)25(30)15-21-10-11-26-17-22(21)14-23-16-24(31-27-23)19-29-12-6-3-7-13-29/h2,4-5,8-9,16,21-22,26H,3,6-7,10-15,17-19H2,1H3 853.0;610.0;1729.0;1091.0;1803.0;1761.0 2 45.033:[C]([C])=O;71.0865:[C]([C][C][C])[C];81.0707:[c]([c])c([c][c])[C];133.0842:[c]1[c][c][c]c([c]1)[C]N([C])[C];239.1497:[C]1[C][C]([C]C(N([C])[C])=O)[C]([C]c([c])no)[C][N]1;309.2026:[c]1[c][c][c]c([c]1)[C]N([C])C([C][C]2[C][C][N][C][C]2[C][c][c][c][C])=O 424.283826392 CNP0013367 C25H36N4O2 45.033:[C2H2O+2H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H6+2H]+H+;133.0842:[C9H10N]+H+;239.1497:[C12H19N3O2+H]+H+;309.2026:[C20H26N2O-H]+ UHFFFAOYSA CDAJNUUQIPMYQD 107.85740371365652 45.033_358.0;71.0865_466.2;81.0707_341.3;133.0842_632.7;239.1497_799.2;309.2026_557.8 6 20 1289 1289_CNP0013367 0.20456762572810724
0.3195704924420932 InChI=1S/C24H40O6/c1-16-21(28)13-24(5)20(14-25)7-6-8-22(24)23(16,4)11-9-19(15-30-18(3)27)10-12-29-17(2)26/h7,16,19,21-22,25,28H,6,8-15H2,1-5H3 460.0;1144.0;1244.0;1144.0;448.0;1144.0;908.0;1044.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C]([C])[C]([C])[C][C];85.1003:[C]([C])[C]([C])[C][C];89.06:[C]([C])OC([C])=O;95.0844:[C]=1[C][C][C][C]([C])[C]1;133.0842:[C]([C][C][C]OC([C])=O)[O];309.2026:[C]=1[C][C][C]([C]([C])[C][C][C][C]OC([C])=O)C([C])([C][C][O])C1[C][O] 424.282489 CNP0232095 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H9+H]+H+;133.0842:[C6H10O3+2H]+H+;309.2026:[C18H29O4]+ UHFFFAOYSA YKWCXQIXDCCPFA 104.3752267961038 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0232095 0.8386621848360836
0.3082746986839264 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])([C][C][O])[O];95.0844:[C][C][C][C]([C])[C][C];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C]([C][C]([C][C]4[O])[O])[C][C]3[O] 424.282489 CNP0335256 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA UYVVLXVBEQAATF 100.68589670075932 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0335256 0.32285529690820003
0.3059523541219697 InChI=1S/C24H40O6/c1-13(3-6-21(29)30)16-4-5-17-22-18(11-20(28)23(16,17)2)24(12-25)8-7-15(26)9-14(24)10-19(22)27/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;896.0;1144.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C][C])C(=O)[O];95.0844:[C][C][C][C]([C])[C][C];309.2026:[C]1[C][C][C]2[C]1[C]3[C]([C][C]2[O])C4([C][C][C]([C][C]4[C][C]3[O])[O])[C][O] 424.282489 CNP0310289 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA RFSKRKUKTCLIAV 99.92739350323129 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0310289 0.324439434246639
0.3021732696799589 InChI=1S/C25H36N4O2/c1-16(2)21-13-19(14-24-27-22-6-5-17(3)11-23(22)28-24)18(4)12-20(21)15-26-25(30)29-7-9-31-10-8-29/h5-6,11-12,16,19-21H,7-10,13-15H2,1-4H3,(H,26,30)(H,27,28) 665.0;696.0;1044.0;1101.0;1201.0;448.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c]c([C])[c]c2c1n[c]n2;239.1497:[c]1[c]c([C])[c]c2c1nc([C][C]3[C][C][C][C]=C3[C])n2 424.283826392 CNP0394155 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;239.1497:[C16H18N2]+H+ UHFFFAOYSA RXZLOVVFNFNQRS 98.6931030882989 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2 7 20 1289 1289_CNP0394155 0.20096622745525206
0.2714796012904755 InChI=1S/C24H40O6/c1-5-16-17(21-20(16)15(2)12-18(25)22(21)28)10-8-6-7-9-11-23(3)14-24(4,30-29-23)13-19(26)27/h12,16-18,20-22,25,28H,5-11,13-14H2,1-4H3,(H,26,27) 942.0;696.0;1044.0;696.0;1156.0;1044.0;1044.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C])[C][C];81.0707:[C]([C])[C]1[C][C][C]1;85.1003:[C]([C][C][C])[C][C];89.06:[C]([C])[C]([C])O[O];95.0844:[C]([C])[C]1[C]([C])[C][C]1;309.2026:[C]([C][C][C][C]1[C]([C])[C][C]1)[C][C]C2([C])[C]C([C])([C]C(=O)[O])OO2 424.282489 CNP0429006 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;309.2026:[C18H29O4]+ UHFFFAOYSA GBWFDFFKYJELLQ 88.66821444831521 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0429006 0.317588834193895
0.2561747459311717 InChI=1S/C25H36N4O2/c1-29(23-10-6-3-7-11-23)18-24-16-22(28-31-24)14-20-17-26-13-12-19(20)15-25(30)27-21-8-4-2-5-9-21/h3,6-7,10-11,16,19-21,26H,2,4-5,8-9,12-15,17-18H2,1H3,(H,27,30) 1061.0;696.0;405.0;1256.0;1201.0;2151.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C][C])[C];85.1003:[C]1[C][C][C][C][C]1;133.0842:[C]1[C][C][C][C]([C]1)N=[C][C][C];197.079:[c]1[c][c][c]c([c]1)[N][C]c2[c]c([C][C])no2;239.1497:[C]([C])[C]N=C([C][C]1[C][C][N][C][C]1[C][c]no)[O] 424.283826392 CNP0013347 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;85.1003:[C6H11+H]+H+;133.0842:[C9H13N-2H]+;197.079:[C12H11N2O-2H]+;239.1497:[C12H19N3O2+H]+H+ UHFFFAOYSA OVTGYPATEDXVAX 83.66948087625877 45.033_358.0;71.0865_466.2;85.1003_524.5;133.0842_632.7;197.079_466.2;239.1497_799.2 6 20 1289 1289_CNP0013347 0.1655863027656007
0.2537695068127818 InChI=1S/C25H36N4O2/c1-17(2)23-13-21(14-24-27-28-25(31-24)20-4-8-26-9-5-20)18(3)12-22(23)15-29-10-6-19(16-30)7-11-29/h4-5,8-9,12,17,19,21-23,30H,6-7,10-11,13-16H2,1-3H3 696.0;696.0;1044.0;1101.0;1201.0;1918.0;2096.0 2 45.033:[C][C][O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]n1)-c([n])o[c][C][C]C([C])=[C];309.2026:[c]1[c]c([c][c]n1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N] 424.283826392 CNP0015789 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H11N2O-2H]+;309.2026:[C19H24N4]+H+ UHFFFAOYSA LVCGIHKLZJSKIK 82.88390340769354 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;309.2026_557.8 7 20 1289 1289_CNP0015789 0.16902376585389048
0.2471681306698671 InChI=1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30) 696.0;1044.0;448.0;1044.0;1044.0 2 45.033:[C]([C])[O];81.0707:[C]1[C][C][C]([C])[C]1;89.06:[C][C][C]C(=O)[O];95.0844:[C]1[C][C]C([C])([C])[C]1;309.2026:[C]1[C][C]2[C]([C]C1([C])[C][C][O])[C]([C][C]3[C][C]([C][C](C32[C])[O])[O])[O] 424.282489 CNP0001614 C24H40O6 45.033:[C2H4O]+H+;81.0707:[C6H9]+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;309.2026:[C18H29O4]+ UHFFFAOYSA TVLHFFLEOSSHFT 80.72782157792959 45.033_358.0;81.0707_341.3;89.06_466.2;95.0844_349.7;309.2026_557.8 5 20 1289 1289_CNP0001614 0.28621372510855975
0.2429815266841287 InChI=1S/C31H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)4-2/h1-2,5-6,29-32H,7-9,12-14,17-19,24-28H2 1060.0;696.0;448.0;896.0;448.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:C(#[C])[C]=[C][C][C];85.1003:[C]([C])[C][C][C]=[C];95.0844:C(#[C])[C]=[C][C][C][C];239.1497:C(#[C])[C][C][C]C#CC#C[C][C][C][C][C][C]=[C][C][O] 424.276615772 CNP0428751 C31H36O 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H7+H]+H+;85.1003:[C6H10+2H]+H+;95.0844:[C7H9+H]+H+;239.1497:[C17H20O-H]+ UHFFFAOYSA FLQGXXINLXLPNA 79.36043081172456 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2 6 20 1289 1289_CNP0428751 0.1889915480790894
0.2224652801371907 InChI=1S/C24H40O6/c1-12(18(26)11-21(29)30)15-4-5-16-22-17(10-20(28)24(15,16)3)23(2)7-6-14(25)8-13(23)9-19(22)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1592.0;1056.0;1392.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C]([C])([C])[C]([C])[C];95.0844:[C]1[C][C][C][C][C]1[C];309.2026:[C]([C])([C]([C])C1([C])[C]([C])[C][C]([C][C]1[O])[C]([C])[C])[C]([C]C(=O)[O])[O] 424.282489 CNP0220366 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H10]+H+;309.2026:[C18H29O4]+ UHFFFAOYSA TYSUYXNPZGYIGQ 72.65959973693609 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;309.2026_557.8 6 20 1289 1289_CNP0220366 0.275753154902009
1.0 InChI=1S/C37H64N4O5/c1-4-6-8-11-26-14-15-28(33(42)19-26)12-9-7-10-13-32(36(44)45)34(43)21-31(25-39-3)37(46)22-29(30(23-37)24-40-5-2)18-27-16-17-41-35(38)20-27/h14-17,20,26,28-34,39-40,42-43,46H,4-13,18-19,21-25H2,1-3H3,(H2,38,41)(H,44,45) 796.0;696.0;696.0;896.0;1044.0;796.0;896.0;305.0;796.0;796.0;1044.0 2 83.0846:[C]([C])[C][C][C][C];85.1012:[C]([C])[C][C][C][C];87.0426:[C]([C])[C]C(=O)[O];89.0602:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C][C][C][C]=[C];97.0999:[C]([C])[C][C][C][C][C];117.0904:[C][C][C][C][C]C(=O)[O];133.0847:[c]1[c]c([C][C][C])[c]c(=[N])n1;143.0702:[C]([C])[C][C]([C]([C])[O])C(=O)[O];177.113:[c]1[c]c([C][C][C][C]([C])[O])[c]c(=[N])n1;601.455:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]([C][N][C])C2([C][C]([C]c3[c][c]nc([c]3)=[N])[C]([C]2)[C])[O])[O])C(=O)[O])[C]([C]1)[O] 644.4876711479999 CNP0024549 C37H64N4O5 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;87.0426:[C4H6O2]+H+;89.0602:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0999:[C7H14-H]+;117.0904:[C6H10O2+2H]+H+;133.0847:[C8H10N2-H]+;143.0702:[C7H12O3-H]+;177.113:[C10H13N2O]+;601.455:[C35H58N3O5]+H+ UHFFFAOYSA YGFHUDRQPPYWTP 130.73044562715202 83.0846_328.2;85.1012_342.5;87.0426_195.0;89.0602_951.4;95.0861_461.4;97.0999_328.2;117.0904_285.4;133.0847_618.4;143.0702_271.2;177.113_290.2;601.455_190.3 11 24 1802 1802_CNP0024549 0.8516541196821845
0.8769189765489206 InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3 696.0;1156.0;1144.0;460.0;796.0;696.0;1091.0;1156.0;1244.0 2 83.0846:[C](=[C])C([C])([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C](=[C])C([C])([C][C])[C];97.0999:[C](=[C])C([C])([C][C])[C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C]C(=O)[O])=O)[C]1;601.455:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C]C4([C])[C][C][C]C5([C])[C]6[C][C][C]([C])[C]C6=[C][C][C]45)=O)[C]1 644.4804605279999 CNP0157623 C43H64O4 83.0846:[C6H10]+H+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H12-H]+;97.0999:[C7H12]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA LMGJXMFXAVSBGN 114.64000858314648 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0157623 1.0
0.8706818009781885 InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,17-18,30-31,34-35H,1-2,11-16,19-29H2,3-8H3 696.0;1156.0;1144.0;460.0;960.0;1060.0;1091.0;1156.0;1244.0 2 83.0846:[C](=[C])C([C])([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C](=[C])C([C])([C][C])[C];97.0999:[C](=[C])C([C])([C][C])[C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C]C(=O)[O])=O)[C]1;601.455:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C]C4([C])[C][C][C]C5([C])C6=[C][C][C]([C])[C][C]6[C][C][C]45)=O)[C]1 644.4804605279999 CNP0365052 C43H64O4 83.0846:[C6H10]+H+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H11]+;97.0999:[C7H11+H]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA JLHZSURRFCCNFM 113.82461984132986 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0365052 0.9919788289829575
0.8331595974346122 InChI=1S/C43H64O4/c1-9-42(23-17-32-30(26-42)13-15-34-38(3,4)19-11-21-40(32,34)7)28-46-36(44)25-37(45)47-29-43(10-2)24-18-33-31(27-43)14-16-35-39(5,6)20-12-22-41(33,35)8/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3 796.0;696.0;460.0;1056.0;1156.0;1091.0;1044.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C](=[C])C([C][C])([C])[C];97.0999:[C](=[C])C([C][C])([C])[C];197.077:[C](=[C])C([C])([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C]C(=O)[O])=O;601.455:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C][C]4[C][C][C]5C(=[C][C][C]6C([C])([C])[C][C][C]C56[C])[C]4)=O 644.4804605279999 CNP0197782 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H11]+;97.0999:[C7H11+H]+H+;197.077:[C10H13O4]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA LGRYQSRPIGMPCZ 108.91932545116543 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;197.077_294.9;375.2566_285.4;601.455_190.3 7 24 1802 1802_CNP0197782 0.9717302789168842
0.8146786887157664 InChI=1S/C43H64O4/c1-36-17-9-32-40(5)15-7-13-38(3,30(40)11-19-42(32,26-36)23-21-36)28-46-34(44)25-35(45)47-29-39(4)14-8-16-41(6)31(39)12-20-43-24-22-37(2,27-43)18-10-33(41)43/h21-24,30-33H,7-20,25-29H2,1-6H3 1056.0;1156.0;1144.0;460.0;1392.0;1392.0;1439.0;1156.0;1244.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C]([C])C([C])([C]=[C])[C];97.0999:[C]([C])[C]([C])[C][C][C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C]C(=O)[O])=O;601.455:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C][C]O[C]C([C])([C])[C]5[C][C]C67[C]=[C]C([C])([C][C][C]6[C]5[C])[C]7)=O 644.4804605279999 CNP0142829 C43H64O4 83.0846:[C6H11]+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H11]+;97.0999:[C7H12]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA YSKDTUNRKSSWKE 106.50330801875602 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0142829 0.9237908716263117
0.7166465020426529 InChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3 796.0;696.0;460.0;1392.0;1392.0;1439.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]([C][C]C(=[C])[C])[C];97.0999:[C][C][C]C([C])([C])[C];375.2566:[C]1[C][C]2C(=[C])[C]C3([C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]2OC([C]C(=O)[O])=O;601.455:[C]1[C][C]2C(=[C])[C]C3([C][C][C](C([C])([C])[C])[C]([C])[C]13)[C]2O[C][C]C(=O)O[C]4[C]5[C][C][C]6C7([C])[C][C][C]C([C])([C])[C]7[C][C]C64[C]C5=[C] 644.4804605279999 CNP0121201 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA CVIBVQWDDDIAHW 93.68751656917571 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;375.2566_285.4;601.455_190.3 6 24 1802 1802_CNP0121201 0.8568842871003923
0.7166465020426529 InChI=1S/C43H64O4/c1-26-28-11-13-32-40(7)19-9-17-38(3,4)30(40)15-21-42(32,24-28)36(26)46-34(44)23-35(45)47-37-27(2)29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-29/h28-33,36-37H,1-2,9-25H2,3-8H3 796.0;696.0;460.0;1392.0;1392.0;1439.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]([C][C]([C])[C]=[C])[C];97.0999:[C][C][C]C([C])([C])[C];375.2566:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C](C2=[C])OC([C]C(=O)[O])=O;601.455:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C])[C]([C])[C]13)[C](C2=[C])O[C][C]C(=O)O[C]4C(=[C])[C]5[C][C][C]6C7([C])[C][C][C]C([C])([C])[C]7[C][C]C64[C]5 644.4804605279999 CNP0313922 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA HBUVYHZBTOWEJR 93.68751656917571 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;375.2566_285.4;601.455_190.3 6 24 1802 1802_CNP0313922 0.8706851392592743
0.5170403495401644 InChI=1S/C43H64O4/c1-9-15-42-23-28-32(44)21-30-27(14-20-41(8)38(4,5)17-11-19-40(30,41)7)35(28)36(46)43(42)31(24-47-25-42)26-12-13-33-37(2,3)16-10-18-39(33,6)29(26)22-34(43)45/h24,26-27,29-30,33,36,46H,9-23,25H2,1-8H3 796.0;696.0;1392.0;1392.0;796.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]1[C][C][C][C]([C])[C]1;97.0999:[C]([C])C([C])([C])[C][C];601.455:[C]([C])[C]C12[C]C=3C([C][C]4[C]([C][C]C5([C])C([C])([C])[C][C][C]C45[C])C3[C]([C]2C(=[C]O[C]1)[C]6[C][C][C]7C([C])([C])[C][C][C]C7([C])[C]6)[O])=O 644.480460528 CNP0338791 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;601.455:[C41H62O3-H]+ UHFFFAOYSA FWZLIJFZLCYFJX 67.59291530260414 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;601.455_190.3 5 24 1802 1802_CNP0338791 0.7007303703414135
1.0 InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3 696.0;696.0;796.0;796.0;696.0;696.0;796.0;348.0;796.0;1492.0;1256.0 2 69.0705:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];83.0855:C(=[C])([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];95.0848:C(=[C])([C])C([C])([C])[C];97.102:[C]([C])[C]([C])C(=[C])[C];109.0999:[C]([C])C([C])([C])C(=[C])[C];133.1004:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;159.116:[C]1[C][C]2[C]([C])[C][C][C]C32[C][C]3[C]1;369.3493:[C]([C])C([C])([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C][C]4[C]C34[C][C]C12[C])C(=[C])[C];370.3578:[C]([C])C([C])([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C][C]4[C]C34[C][C]C12[C])C(=[C])[C] 600.45424578 CNP0196739 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;85.101:[C6H12]+H+;95.0848:[C7H12-H]+;97.102:[C7H13]+;109.0999:[C8H14-H]+;133.1004:[C10H14-H]+;159.116:[C12H17-2H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA LXVXTMHMMKQUMB 102.38487217583264 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3;369.3493_249.8;370.3578_260.8 11 20 1806 1806_CNP0196739 1.0
0.967524294096429 InChI=1S/C41H60O3/c1-9-30(27(2)3)14-10-28(4)32-20-22-39(8)34-18-17-33-37(5,6)35(44-36(43)19-13-29-11-15-31(42)16-12-29)21-23-40(33)26-41(34,40)25-24-38(32,39)7/h11-13,15-16,19,28,30,32-35,42H,2,9-10,14,17-18,20-26H2,1,3-8H3 696.0;696.0;796.0;796.0;348.0;448.0;796.0;348.0;796.0;1492.0 2 69.0705:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];83.0855:[C]([C])[C]C(=[C])[C];85.101:[C]([C])[C]C(=[C])[C];95.0848:[C]([C])[C]([C])C(=[C])[C];97.102:[C]([C])[C]([C])C(=[C])[C];109.0999:[C]([C][C][C])[C]C(=[C])[C];133.1004:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;369.3493:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]C4([C])[C]C34[C][C]C12[C])C(=[C])[C];370.3578:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]C4([C])[C]C34[C][C]C12[C])C(=[C])[C] 600.45424578 CNP0279760 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H11]+;85.101:[C6H11+H]+H+;95.0848:[C7H12-H]+;97.102:[C7H13]+;109.0999:[C8H14-H]+;133.1004:[C10H14-H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA FYKIVCLHGPMFLO 99.0598511780756 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8;370.3578_260.8 10 20 1806 1806_CNP0279760 0.9766363156667311
0.8994920678862393 InChI=1S/C41H60O3/c1-26(2)29-17-20-38(6)23-24-40(8)30(36(29)38)13-15-33-39(7)21-19-34(37(4,5)32(39)18-22-41(33,40)9)44-35(42)16-12-28-11-14-31(43-10)27(3)25-28/h11-12,14,16,25,29-30,32-34,36H,1,13,15,17-24H2,2-10H3 696.0;696.0;796.0;796.0;696.0;1156.0;1044.0;1144.0;1044.0;1244.0 2 69.0705:C(=[C])([C])[C][C];81.0697:[C][C][C]C(=[C])[C];83.0855:[C][C][C]C(=[C])[C];85.101:[C][C][C][C]([C])[C];95.0848:[C]1[C][C][C]C1([C])[C];97.102:[C]1[C][C][C]C1([C])[C];109.0999:[C]1[C][C][C]C1([C])[C][C];133.1004:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];369.3493:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)C(=[C])[C];370.3578:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)C(=[C])[C] 600.45424578 CNP0305530 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;95.0848:[C7H11]+;97.102:[C7H11+H]+H+;109.0999:[C8H13]+;133.1004:[C10H15-2H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA VSWULNDCAAEDOB 92.09438039370798 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8;370.3578_260.8 10 20 1806 1806_CNP0305530 0.8754629177733986
0.660843837762083 InChI=1S/C36H60N2O5/c1-7-38-24-28(4)14-9-12-27(3)13-10-15-30(26-43-8-2)32-18-20-36(34(32)41)33(16-11-23-39)31(29(5)25-40)17-19-35(36,42)21-22-37-6/h10,13-15,25,32-34,37-39,41-42H,3,7-9,11-12,16-24,26H2,1-2,4-6H3 653.0;696.0;653.0;1160.0;853.0;696.0;896.0;653.0;1508.0;753.0;1492.0 2 69.0705:[C]([C])=C([C])[C];81.0697:[C]([C])C(=[C])[C]=[C];83.0855:[C][C][C]=C([C])[C];85.101:[C][C][C]=C([C])[C];95.0848:[C]([C][C]=[C][C])[C]=[C];97.102:[C]([C][C]=[C][C])[C]=[C];109.0999:[C]([C][C]=C([C])[C])[C]=[C];117.0926:[C]([C])O[C][C][C][C][O];133.1004:[C]([C][C]=C([C])[C])C(=[C])[C]=[C];159.116:[C]([C])[C]([C][O])[C]([C][C][N][C])[O];383.3123:[C]([C])O[C][C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N][C])[O])=[C][C])[C]1[O] 600.45022302 CNP0354768 C36H60N2O5 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H10+2H]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C8H12]+H+;117.0926:[C6H10O2+2H]+H+;133.1004:[C10H14-H]+;159.116:[C8H15NO2+H]+H+;383.3123:[C22H38NO4+2H]+H+ UHFFFAOYSA KOONJTGWWJENFE 67.66041185745755 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;117.0926_321.9;133.1004_272.0;159.116_255.3;383.3123_272.0 11 20 1806 1806_CNP0354768 0.7471507361693536
0.5667469107190607 InChI=1S/C41H60O3/c1-32(2)14-8-15-33(3)20-11-23-37(31-42)24-12-21-35(5)18-9-16-34(4)17-10-19-36(6)22-13-28-41(7)29-27-38-30-39(43)25-26-40(38)44-41/h14,17-18,20,22,24-27,29-30,42-43H,8-13,15-16,19,21,23,28,31H2,1-7H3 348.0;1160.0;796.0;348.0;448.0;796.0;696.0;696.0;1256.0 2 69.0705:[C]([C])=C([C])[C];81.0697:[C]([C])C([C])=[C][C];83.0855:[C]([C][C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];95.0848:[C]([C])C([C])=[C][C][C];97.102:[C]([C])C([C])=[C][C][C];109.0999:[C]([C][C]=[C][C])C([C])=[C];133.1004:[C]([C][C][C]([C])[C]=[C])=C([C])[C];369.3493:[C]([C][C]C([C])=[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C][C][C])=C([C])[C] 600.45424578 CNP0017559 C41H60O3 69.0705:[C5H9]+;81.0697:[C6H10-H]+;83.0855:[C6H11]+;85.101:[C6H11+H]+H+;95.0848:[C7H12-H]+;97.102:[C7H12]+H+;109.0999:[C8H12]+H+;133.1004:[C10H15-2H]+;369.3493:[C27H42+2H]+H+ UHFFFAOYSA IMEHOEUMKPDLBM 58.02631001001906 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8 9 20 1806 1806_CNP0017559 0.5087352658484956
0.560850282196933 InChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3 1392.0;1392.0;1101.0;1392.0;1392.0;1592.0;1144.0;796.0;796.0 2 69.0705:[C]([C])[C][C][C];81.0697:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C][C][C];95.0848:[C]([C])=C([C])[C]([C])[C];97.102:[C]([C])=C([C])[C]([C])[C];109.0999:[C]1[C][C]([C])[C]([C])[N][C]1;133.1004:[C]([C])([C][N][C]([C])[C][O])[O];159.116:[C]1[C][C][C]2[C][C]([C]=[C][C]12)C(=[C])[C];383.3123:[C]1[C][C]2[C][C]3[C][C]4[C][C]([C]([C][C]4[C]3C2([C])[N][C]1C5=[C]C([C])=C([C])[C]([C])[C]5)[O])[N] 600.46547916 CNP0423638 C40H60N2O2 69.0705:[C5H8]+H+;81.0697:[C6H9]+;83.0855:[C6H10]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C7H12N-H]+;133.1004:[C6H13NO2+H]+H+;159.116:[C12H16-H]+;383.3123:[C25H37N2O+H]+H+ UHFFFAOYSA XPRQRRNPISYOGJ 57.42258445251265 69.0705_277.5;81.0697_421.8;83.0855_444.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3;383.3123_272.0 9 20 1806 1806_CNP0423638 0.52323157815778
0.4119854736489202 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3 696.0;696.0;696.0;808.0;896.0;696.0;696.0;696.0;696.0;696.0 2 69.0705:[C]([C])C([C])=[C];81.0697:[C]=[C][C]=C([C])[C];83.0855:[C]([C])=C([C])[C][C];85.101:[C][C][C][C]([C])[C];89.0591:[C]([C])([C]=O)O[C];95.0848:[C]=[C][C]=C([C])[C][C];97.102:[C]([C])=C([C])[C][C][C];109.0999:[C]([C][C]=[C][C])C([C])=[C];133.1004:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C];159.116:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C] 600.45424578 CNP0347829 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;89.0591:[C4H6O2+2H]+H+;95.0848:[C7H10]+H+;97.102:[C7H12]+H+;109.0999:[C8H12]+H+;133.1004:[C10H12]+H+;159.116:[C12H14]+H+ UHFFFAOYSA RUIGAJAIJJUKFM 42.18108005784457 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;89.0591_999.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3 10 20 1806 1806_CNP0347829 0.5723297300803184
0.398406256695008 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3 696.0;696.0;696.0;808.0;696.0;896.0;696.0;896.0;696.0;696.0 2 69.0705:[C]([C])C([C])=[C];81.0697:[C]=[C][C]=C([C])[C];83.0855:[C]([C][C])C([C])=[C];85.101:[C][C][C][C]([C])[C];95.0848:[C]=[C][C]=C([C])[C][C];97.102:[C]=[C][C]=C([C])[C][C];109.0999:[C]=[C][C]=C([C])[C][C][C];117.0926:[C]([C][C]=O)[C]([C])O[C];133.1004:[C](=[C][C]=C([C])[C]=[C])C([C])=[C];159.116:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C] 600.45424578 CNP0189812 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C8H12]+H+;117.0926:[C6H10O2+2H]+H+;133.1004:[C10H12]+H+;159.116:[C12H14]+H+ UHFFFAOYSA GNQGCRSAOCMLSV 40.79077366577037 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;117.0926_321.9;133.1004_272.0;159.116_255.3 10 20 1806 1806_CNP0189812 0.6030232766192213
0.2795163734493192 InChI=1S/C40H60N2O2/c1-24(2)28-17-32-25(3)15-31(22-36(32,5)38(21-28)10-7-8-11-38)39-12-9-29-19-30-16-27-18-34(41-23-26(4)43)35(44)20-33(27)40(30,14-13-39)37(29,6)42-39/h13-15,26-30,33-35,41-44H,1,7-12,16-23H2,2-6H3 696.0;796.0;696.0;1044.0;1144.0;1044.0;796.0;1144.0 2 69.0705:C(=[C])([C])[C][C];81.0697:[C]1[C][C][C]([C]1)[C];83.0855:[C]1[C][C][C]([C]1)[C];95.0848:[C]1[C][C][C]([C]1)[C][C];97.102:[C]1[C][C][C]([C]1)[C][C];109.0999:[C]1[C][C][C]([C]1)[C][C][C];133.1004:[C]([C])([C][N][C]([C])[C][O])[O];159.116:[C]1[C][C]2[C][C][C]3[C]=[C][C]1[N]C23[C] 600.46547916 CNP0099271 C40H60N2O2 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;95.0848:[C7H11]+;97.102:[C7H11+H]+H+;109.0999:[C8H13]+;133.1004:[C6H13NO2+H]+H+;159.116:[C11H14N-H]+ UHFFFAOYSA KTJUJWUWKZJLKB 28.61824816666085 69.0705_277.5;81.0697_421.8;83.0855_444.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3 8 20 1806 1806_CNP0099271 0.3159162955993604
1.0 InChI=1S/C39H56O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3 1156.0;1156.0;612.0;1044.0;1144.0;1044.0;696.0;1044.0;908.0;696.0;1044.0 2 57.0695:[C]([C])([C])[C];71.0841:[C]([C])[C]([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]1[C][C][C]C1([C])[C];97.1012:[C]1[C][C][C]C1([C])[C];109.1016:[C]1[C][C][C]C1([C])[C][C];123.1157:[C]1[C][C](C(=[C])[C])[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C]=[C])[C]2[C][C]([C])[C][C]C12[C];313.2743:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C])[C]14;382.3386:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 556.428031032 CNP0220472 C39H56O2 57.0695:[C4H7+H]+H+;71.0841:[C5H9+H]+H+;91.0551:[C7H6]+H+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;109.1016:[C8H13]+;123.1157:[C9H14]+H+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H37]+;382.3386:[C27H44O-2H]+ UHFFFAOYSA HHCSYPMWJQHCMZ 129.9045540185897 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0220472 0.9233888399537153
0.998882737491739 InChI=1S/C39H56O2/c1-27(2)13-12-14-28(3)30-21-25-39(8)32-18-19-33-36(4,5)34(41-35(40)20-17-29-15-10-9-11-16-29)23-24-37(33,6)31(32)22-26-38(30,39)7/h9-11,13,15-17,20,28,30,33-34H,12,14,18-19,21-26H2,1-8H3 448.0;448.0;612.0;796.0;696.0;1044.0;796.0;1044.0;1072.0;696.0;1044.0 2 57.0695:C([C])([C])=[C];71.0841:[C]([C])=C([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];109.1016:[C]([C][C][C]([C])[C])=[C][C];123.1157:[C]([C][C][C]([C])[C])=C([C])[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C]C12[C];313.2743:[C]([C])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])[C]([C])C3[C][C]C12[C];382.3386:[C][C][C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O] 556.428031032 CNP0208681 C39H56O2 57.0695:[C4H7+H]+H+;71.0841:[C5H9+H]+H+;91.0551:[C7H6]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H37]+;382.3386:[C27H43O-H]+ UHFFFAOYSA YNUAVCIRODJHRP 129.75941653073235 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0208681 1.0
0.9493809917199804 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1144.0;696.0;1144.0;1156.0;696.0;1044.0 2 57.0695:[C]([C])([C])[C];71.0841:[C][C][C]([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]=[C][C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.1016:[C]1[C][C]([C])[C]=[C][C]1[C];123.1157:[C]1[C]C([C])([C])[C]=[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C])[C]=C2[C][C]([C])[C][C]C12[C];313.2743:[C]1[C][C]2C3=[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C][C]2C(=[C])C([C])([C][C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0129443 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H11+H]+H+;123.1157:[C9H14]+H+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA WWIUVLNRTOHDES 123.32891432311044 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0129443 0.9418943870430396
0.9473902940197464 InChI=1S/C39H56O2/c1-34(2)20-21-36(5)22-24-38(7)30-17-15-28-29(37(30,6)23-25-39(38,8)31(36)26-34)16-18-32(35(28,3)4)41-33(40)19-14-27-12-10-9-11-13-27/h9-15,19,29-32H,16-18,20-26H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1056.0 2 57.0695:[C]([C])([C])[C];71.0841:C([C])([C])([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C]=[C][C]([C])[C])[C];97.1012:[C][C]C([C])([C])[C][C];109.1016:[C]1[C][C]([C])[C][C][C]1[C];123.1157:[C]1[C]C([C])([C])[C][C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C]([C][C][C]C2([C])[C])[C]([C])[C]1;313.2743:[C]1[C]=[C][C]C2([C])[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C3([C])[C]12;382.3386:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C][C]C4([C])[C]([C])C([C])([C][C])[C][C]C4([C])[C]13 556.428031032 CNP0320885 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA LLHNYOVVRLGLTD 123.07031362617572 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0320885 0.9851849166458265
0.9379742239024984 InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1392.0 2 57.0695:[C]([C])[C][C];71.0841:[C]([C])([C])[C][C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]([C])[C][C]=[C];97.1012:[C]([C][C]([C])[C])[C][C];109.1016:[C]1[C][C][C]([C])[C][C]1[C];123.1157:[C]1[C][C]([C])[C]([C])[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C][C]([C])[C][C]C2([C])[C]([C])[C]1;313.2743:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C]=C2[C]([C][C])C([C])([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0213090 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H18]+H+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA SKSWXHZBFRPYAH 121.84712323698685 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0213090 0.9349865853344165
0.9379742239024984 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1392.0 2 57.0695:[C]([C])([C])[C];71.0841:C([C])([C])([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C](=[C])[C][C][C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.1016:[C]1[C][C]([C])[C][C][C]1[C];123.1157:[C]1[C]C([C])([C])[C][C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C][C]([C])[C][C]C2([C])[C]([C])[C]1;313.2743:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C]=C2[C]([C])C([C])([C][C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0222885 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H18]+H+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA YRLMHPNEDFFBTK 121.84712323698685 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0222885 0.9349865853344165
0.6006626037750007 InChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3 696.0;1772.0;1256.0;796.0;896.0;1244.0;1144.0;896.0;808.0;708.0 2 57.0695:[C]([C])([C])[C];71.0841:[C][C][C]([C])[C];91.0551:[C](=[C])[C]=C([C])[C]=[C];95.0856:[C](=[C])[C]=C([C])[C]=[C];97.1012:[C]([C])=C([C])[C]([C])[C];109.1016:[C](=[C][C]=[C][C])C([C])=[C];123.1157:C=1([C])[C][C][C]C([C])([C])[C]1;175.1481:C([C])(=[C])[C]C1=C([C])[C][C][C]C1([C])[C];221.1379:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C];279.1624:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][O])[C]=[C][C] 556.428031032 CNP0215104 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H8+2H]+H+;91.0551:[C7H8-H]+;95.0856:[C7H8+2H]+H+;97.1012:[C7H11+H]+H+;109.1016:[C8H10+2H]+H+;123.1157:[C9H13+H]+H+;175.1481:[C13H19]+;221.1379:[C17H19-2H]+;279.1624:[C20H25O-2H]+ UHFFFAOYSA BOMMYOXQLFDQOE 78.02880765903632 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;175.1481_358.0;221.1379_349.7;279.1624_416.2 10 29 1808 1808_CNP0215104 0.6287856250962619
1.0 InChI=1S/C28H52O5/c1-2-3-4-5-8-13-23(29)14-9-6-7-10-15-24(26(31)32)25(30)16-19-28(33)21-20-27(22-28)17-11-12-18-27/h23-25,29-30,33H,2-22H2,1H3,(H,31,32) 348.0;348.0;696.0;708.0;796.0;796.0;796.0;796.0;696.0;896.0;1144.0;1244.0 2 85.1001:[C]([C])[C][C][C][C];87.0443:[C]([C])[C]C(=O)[O];95.0849:[C]1[C][C]C([C]1)([C])[C];113.0586:[C]([C])[C][C][C]C(=O)[O];115.0393:[C]([C])[C]([C][O])C(=O)[O];127.0754:[C]([C][C])[C][C][C]C(=O)[O];131.0701:[C]([C])[C][C]([C][O])C(=O)[O];133.0848:[C]([C])[C][C]([C][O])C(=O)[O];175.0995:[C]([C])[C]([C]([C][C][C][O])[O])C(=O)[O];211.0925:[C]([C][C]([C]([C])C(=O)[O])[O])C1([C][C][C][C]1)[O];269.1721:[C]1[C][C]C2([C]1)[C][C]C([C][C][C]([C]([C])C(=O)[O])[O])([C]2)[O];297.2395:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C])[O])C(=O)[O] 468.381474764 CNP0359536 C28H52O5 85.1001:[C6H13]+;87.0443:[C4H6O2]+H+;95.0849:[C7H12-H]+;113.0586:[C6H10O2-H]+;115.0393:[C5H8O3-H]+;127.0754:[C7H12O2-H]+;131.0701:[C6H10O3]+H+;133.0848:[C6H10O3+2H]+H+;175.0995:[C8H13O4+H]+H+;211.0925:[C11H17O4-2H]+;269.1721:[C15H25O4]+;297.2395:[C18H33O3]+ UHFFFAOYSA UFLNXVJKZIUIOQ 214.0964314122077 85.1001_341.3;87.0443_566.1;95.0849_757.6;113.0586_532.8;115.0393_999.0;127.0754_358.0;131.0701_591.1;133.0848_607.7;175.0995_366.3;211.0925_499.5;269.1721_399.6;297.2395_407.9 12 21 1811 1811_CNP0359536 1.0
1.0 InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3 405.0;1201.0;305.0;1392.0;696.0;1244.0;1044.0;1144.0;1201.0;1144.0;1044.0;653.0 2 67.0543:[C][C][C][C][C];81.0689:[C](=[C])[C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];193.1196:[C]1[C]C(=[C])[C]C([C])([C][O])[C]1N([C])[C]=O;381.2545:[C]1=[C][C]2C([C][C][C]([C]2[C])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C][C]([C])C([C])([C])[C]13;381.3329:[C]1=[C][C]2C([C][C][C]([C]2[C])[N][C])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])N([C])[C];467.3553:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];469.3715:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];485.3638:[C]1=[C][C]([C]=[C]C2=[C][C]C3([C])[C]([C][C]C3([C])[C]12)[C]([C])N([C])[C])C([C])([C][O])[C]N([C])C([C]([C]([C])[C])[O])=O 512.397793524 CNP0088836 C32H52N2O3 67.0543:[C5H9-2H]+;81.0689:[C6H8]+H+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;193.1196:[C11H16NO2-H]+;381.2545:[C25H35NO2]+;381.3329:[C26H40N2]+H+;467.3553:[C30H46NO3-H]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA FKRYNOKEFDLDSY 507.6435885233692 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;381.3329_482.9;467.3553_349.7;469.3715_333.0;485.3638_383.0 12 19 1813 1813_CNP0088836 1.0
0.9315895792973348 InChI=1S/C32H52N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,9-10,13,15-17,19H2,1-8H3,(H,33,37) 405.0;808.0;305.0;1392.0;448.0;1244.0;1044.0;1144.0;1201.0;1308.0;653.0 2 67.0543:[C]([C])[C]([C])[C];81.0689:[C](=[C])[C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];193.1196:[C]1[C]C(=[C])[C]([C])C([C])([C][O])[C]1N=[C][O];381.2545:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N=[C][O])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];467.3553:[C]([C])[C]([C])[C](C(=N[C]1[C][C]C2=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]3[C]=[C][C]2C1([C])[C][O])[C][C])[O])[O];469.3715:[C]([C])[C]([C])[C](C(=N[C]1[C][C]C2=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]3[C]=[C][C]2C1([C])[C][O])[C][C])[O])[O];485.3638:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N=C([C]([C][C])[O])[O])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])N([C])[C] 512.397793524 CNP0283781 C32H52N2O3 67.0543:[C5H8-H]+;81.0689:[C6H8]+H+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;193.1196:[C11H15NO2]+;381.2545:[C25H35NO2]+;467.3553:[C30H46NO3-H]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H47N2O3+H]+H+ UHFFFAOYSA PNRYCCCLOUCAGQ 472.9154770654749 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0283781 0.9296271326238246
0.8827137950014858 InChI=1S/C32H52N2O3/c1-19(35)5-4-6-20-11-25-27-22(8-9-23(34-27)17-33-3)15-32-26(16-30(25,32)13-20)31(37)14-21-7-10-24(28(32)36)29(2,12-21)18-31/h7,10,19-28,33-37H,4-6,8-9,11-18H2,1-3H3 348.0;908.0;348.0;1156.0;696.0;1392.0;1156.0;1056.0;1392.0;1392.0;696.0 2 67.0543:[C]([C][C])[C][C];81.0689:[C]([C][C][C])[C][C];93.0699:[C]1=[C][C][C][C]([C])[C]1;95.0852:[C]([C][C][C][C])[C][C];97.1016:[C]([C][C][C][C])[C][C];121.0997:[C]1=[C][C]([C]C([C])([C])[C]1)[C];193.1196:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C])[O])[C]1[C][O];381.2545:[C]1[C][C]2[C]C34[C]([C]C53[C][C][C][C]5[C]2[N][C]1)C6([C][C]7[C]=[C][C]([C]4[O])C([C])([C]7)[C]6)[O];467.3553:[C][C][C][C]1[C][C]2[C]3[C]([C][C][C]([C][N][C])[N]3)[C]C45[C]([C]C24[C]1)C6([C][C]7[C]=[C][C]([C]5[O])C([C])([C]7)[C]6)[O];469.3715:[C]([C][C][C]1[C][C]2[C]3[C]([C][C][C][N]3)[C]C45[C]([C]C24[C]1)C6([C][C]7[C]=[C][C]([C]5[O])C([C])([C]7)[C]6)[O])[C]([C])[O];485.3638:[C]([C][C][C]1[C][C]2[C]([C][C]C34[C]([C]C23[C]1)C5([C][C]6[C]=[C][C]([C]4[O])C([C])([C]6)[C]5)[O])[N][C][C][N][C])[C]([C])[O] 512.3977935239999 CNP0291445 C32H52N2O3 67.0543:[C5H9-2H]+;81.0689:[C6H10-H]+;93.0699:[C7H9]+;95.0852:[C7H12-H]+;97.1016:[C7H12]+H+;121.0997:[C9H13]+;193.1196:[C12H17O2]+;381.2545:[C25H35NO2]+;467.3553:[C30H47N2O2]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA GVEFDHHXGVJQAU 448.103998533636 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0291445 0.9589241469765095
0.8341175250164823 InChI=1S/C32H52N2O3/c1-20(16-21-18-33-34-30(21,6)17-26(36)37-7)22-10-12-29(5)24-9-8-23-27(2,3)25(35)11-13-31(23)19-32(24,31)15-14-28(22,29)4/h20-25,35H,8-19H2,1-7H3 796.0;1156.0;696.0;1156.0;696.0;1244.0;1044.0;1144.0;1244.0;1213.0;1044.0 2 67.0543:[C]([C])[C]([C])[C];81.0689:[C][C][C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];369.3529:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C];381.3329:[C]1[C][C]C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C];467.3553:[C]1[C][C]([C]([C])[C])C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C];469.3715:[C]1[C][C]([C]([C])[C])C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C];485.3638:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C][C]C([C])([C][C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C])[C]([C])[C]14)[O] 512.397793524 CNP0269415 C32H52N2O3 67.0543:[C5H8-H]+;81.0689:[C6H10-H]+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;369.3529:[C27H42+2H]+H+;381.3329:[C26H41N2]+;467.3553:[C30H48N2O2-H]+;469.3715:[C30H48N2O2]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA FWUHHYVPABOMSF 423.43441364959824 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;369.3529_999.0;381.3329_482.9;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0269415 0.9013111497529289
0.7514362213973612 InChI=1S/C34H56OS/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h16,25-26,28-31H,4-15,17-24H2,1-3H3 1091.0;1244.0;1191.0;1044.0;1215.0;1015.0;796.0;968.0;272.0;1291.0 2 67.0543:[C]([C])[C][C][C];81.0689:[C]1[C][C][C]([C])[C]1;93.0699:[C]1[C][C][C][C]([C]1)[C];95.0852:[C]1[C][C][C][C]([C]1)[C];97.1016:[C]([C])[C][C][C][C][C];121.0997:[C][C]=C1[C][C][C][C][C]1[C];369.3529:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];381.2545:[C]1[C][C][C][C]([C]1)[C]S[C]2[C][C]C3([C])C(=[C][C][C]4[C]5[C][C][C]C5([C])[C][C][C]43)[C]2;467.3553:[C]([C])[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])S[C][C]5[C][C][C][C][C]5;469.3715:[C]([C])[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])S[C][C]5[C][C][C][C][C]5 512.405187412 CNP0407492 C34H56OS 67.0543:[C5H9-2H]+;81.0689:[C6H9]+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H14-H]+;121.0997:[C9H13]+;369.3529:[C27H45]+;381.2545:[C26H39S-2H]+;467.3553:[C32H51S]+;469.3715:[C32H51S+H]+H+ UHFFFAOYSA HOMPZGISDANFBM 381.46177997659737 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;369.3529_999.0;381.2545_599.4;467.3553_349.7;469.3715_333.0 10 19 1813 1813_CNP0407492 0.8162826667931947
0.0589330889109934 InChI=1S/C30H56O6/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)34)12-9-10-13-23(2)17-19-27(33)30(8,36)21-20-26(32)29(6,7)35/h12-13,15,25-27,31-36H,9-11,14,16-21H2,1-8H3 796.0;796.0;1160.0;796.0;696.0;796.0 2 67.0543:[C]([C])=C([C])[C];81.0689:[C]([C])=C([C])[C][C];93.0699:[C]([C])=C([C])[C][C][C];95.0852:[C]([C])[C]=C([C])[C][C];97.1016:[C]([C])[C]=C([C])[C][C];121.0997:[C]([C])=C([C])[C][C][C]=[C][C] 512.4076895119999 CNP0354302 C30H56O6 67.0543:[C5H8-H]+;81.0689:[C6H10-H]+;93.0699:[C7H11-2H]+;95.0852:[C7H12-H]+;97.1016:[C7H12]+H+;121.0997:[C9H14-H]+ UHFFFAOYSA UXXYCNGGFCKTNF 29.917004737543472 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0 6 19 1813 1813_CNP0354302 0.6566086510301518
1.0 InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2 696.0;796.0;696.0;808.0;808.0 2 57.0688:[C]([C])[C][C];69.0709:[C]([C])[C][C][C];99.1196:[C]([C])[C][C][C][C][C];125.0955:[C]([C])[C][C][C][C][C][C]=O;324.326:[C]([C][C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C][C][C][C]=O 424.35635717582 CNP0204149 C26H48O4-2 57.0688:[C4H8]+H+;69.0709:[C5H10-H]+;99.1196:[C7H14]+H+;125.0955:[C8H14O-H]+;324.326:[C22H42O+H]+H+ UHFFFAOYSA JJWZFUFNJNGKAF 125.778281951352 57.0688_289.7;69.0709_199.8;99.1196_324.7;125.0955_224.8;324.326_999.0 5 24 1814 1814_CNP0204149 1.0
0.3659944495193585 InChI=1S/C29H45NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h17,22-23,30-31H,1,6-16,18-19H2,2-5H3/p+1 1144.0;696.0;796.0;796.0;1308.0;1244.0;1449.0;796.0 2 57.0688:[C][C][C][C];69.0709:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];95.0873:[C][C][C]([C])C(=[C])[C];109.1017:[C]1[C][C][C][C]C1([C])[C];117.0698:C=1([C])[C]=[C][C]C([C])([C])[C]1;125.0955:[C]([C][C][O])C([C])([C])[C][C];159.1181:[C]1[C][C][C]C2=C([C])[C]=[C][C]C12[C] 424.35739151209 CNP0113487 C29H46NO+ 57.0688:[C4H7+H]+H+;69.0709:[C5H8]+H+;81.0697:[C6H10-H]+;95.0873:[C7H12-H]+;109.1017:[C8H12]+H+;117.0698:[C9H11-2H]+;125.0955:[C8H14O-H]+;159.1181:[C12H16-H]+ UHFFFAOYSA BLFZCMUOXCMILN 46.03415306427574 57.0688_289.7;69.0709_199.8;81.0697_359.6;95.0873_229.8;109.1017_404.6;117.0698_254.7;125.0955_224.8;159.1181_284.7 8 24 1814 1814_CNP0113487 0.5992787808381983
1.0 InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3 808.0;1044.0;796.0;1044.0;696.0;1244.0;1056.0;808.0 2 109.1001:[C]([C])[C][C][C]([C])[C]=[C];125.0568:[C](=[C])[C]=[C][C]([C][C][O])[O];139.0751:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];170.0931:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];184.1057:[C](=[C])[C]=[C][C]([C]([C])[C]([C][C][O])[O])[O];301.1431:[C](=[C][C]=[C][C]=[C][C]([C])[C]OC([C]([C])[C][O])=O)[C]=[C][C]=[C][C][O];453.2431:[C](=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];493.2818:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C]([C])[C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 578.3818686879998 CNP0080777 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H37O8]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA BKVVCDHXZMHTDM 267.32883520274913 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0080777 1.0
1.0 InChI=1S/C33H54O8/c1-22(2)32-23(3)15-12-10-8-6-7-9-11-13-18-29(37)24(4)30(38)21-28(36)19-26(34)16-14-17-27(35)20-31(39)25(5)33(40)41-32/h6-13,15,18,22-32,34-39H,14,16-17,19-21H2,1-5H3 808.0;1044.0;796.0;1044.0;696.0;1244.0;1056.0;808.0 2 109.1001:[C](=[C])[C]([C])[C][C]([C])[C];125.0568:[C](=[C])[C]=[C][C]([C][C][O])[O];139.0751:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];170.0931:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];184.1057:[C](=[C])[C]=[C][C]([C]([C])[C]([C][C][O])[O])[O];301.1431:[C](=[C][C]=[C][C]=[C][C]([C])[C]OC([C]([C])[C][O])=O)[C]=[C][C]=[C][C][O];453.2431:[C](=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];493.2818:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C]([C])[C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 578.3818686879999 CNP0351695 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H37O8]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA IAGPWEVRXPPSEQ 267.32883520274913 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0351695 0.9928652986985542
0.9800072898756464 InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40) 1044.0;1392.0;1492.0;1492.0;1492.0;1044.0;1244.0;696.0 2 109.1001:[C]1[C][C]C([C])([C])[C]1[C];125.0568:[C](=[C][C][O])[C][C]1[C]([C])O1;139.0751:C([C])(=O)O[C][C][C][C]([C])[C];170.0931:C([C])(=O)O[C][C][C]C1([C])[C]([C])O1;184.1057:C([C])(=O)O[C][C]([C]=[C][C][O])[C]([C])[C];301.1431:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=[C][C]([C]O[C]=O)C2([C])[C])[O])[O];453.2431:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=C3[C]C45[C]([C][C]([C]3C2([C])[C])O[C]=O)[C]([C])[C]([C])[C][C]4O5)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=C3[C]C45[C]([C][C]([C]3C2([C])[C])OC([C])=O)C([C])([C][C])[C]([C])[C][C]4O5)[O])[O] 578.3719727 CNP0280725 C35H50N2O5 109.1001:[C8H13]+;125.0568:[C7H8O2]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H12O3+H]+H+;184.1057:[C10H14O3+H]+H+;301.1431:[C17H18NO4]+H+;453.2431:[C27H32NO5+2H]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA JMNDJFQMPPGUNI 261.98420729265945 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0280725 0.7232829484162401
0.954135216060329 InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3 696.0;708.0;796.0;696.0;696.0;908.0;1244.0;1244.0 2 109.1001:C([C])(=[C][C][C])[C]=[C][C];125.0568:C([C])(=[C])[C]=C([C])C(=O)[O];139.0751:[C]([C])=[C][C]([C])[C]([C]1[C]O1)[O];170.0931:[C]=[C][C][C]([C]1[C]([C]([C][C])[O])O1)[O];184.1057:[C]([C])=[C][C]([C])[C]([C]1[C]([C]([C])[O])O1)[O];301.1431:[C]1=[C][C][C][C]2[C]([C]([C]([C])[C]=C([C])[C]=C([C])C(=O)O[C][C]1)[O])O2;453.2431:[C](=[C][C][C][C]([C][C]=[C][C][C]([C]1[C]([C][O])O1)[O])O[C]=O)[C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O];493.2818:[C](=[C][C][C][C]([C][C]=[C][C][C]([C]1[C]([C][O])O1)[O])OC(C([C])=[C])=O)[C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O] 578.381868688 CNP0424020 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H14O3]+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H39O8-2H]+;493.2818:[C27H43O8-2H]+ UHFFFAOYSA CKRKOZRHOCFFNN 255.06785593533112 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0424020 0.9802572030664172
0.9353984706513588 InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3 696.0;708.0;696.0;696.0;696.0;1168.0;1244.0;1244.0 2 109.1001:C([C])(=[C][C][C])[C]=[C][C];125.0568:C([C])(=[C])[C]=C([C])C(=O)[O];139.0751:[C]([C]=[C][C][C]([C]1[C]O1)[O])=[C];170.0931:[C](=[C])[C][C]([C]1[C]([C]([C][C])[O])O1)[O];184.1057:[C]([C])=[C][C]([C])[C]([C]1[C]([C]([C])[O])O1)[O];301.1431:[C]([C]=[C][C][C][C]1[C]([C]([C]([C])[C]=C([C])[C]=C([C])C(=O)[O])[O])O1)=[C];453.2431:[C]([C]=[C][C][C]([C]1[C]([C][O])O1)[O])=[C][C][C]([C][C][C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O])O[C]=O;493.2818:[C]([C]=[C][C][C]([C]1[C]([C][O])O1)[O])=[C][C][C]([C][C][C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O])OC(C([C])=[C])=O 578.381868688 CNP0316793 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H10O2]+H+;170.0931:[C9H14O3]+;184.1057:[C10H16O3]+;301.1431:[C18H22O4-H]+;453.2431:[C24H39O8-2H]+;493.2818:[C27H43O8-2H]+ UHFFFAOYSA VOLRALTUADVHPT 250.0589836096607 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0316793 0.9877902495995168
0.8884417444967646 InChI=1S/C35H50N2O5/c1-3-4-8-34-26(22-38)18-28(42-34)12-9-24-10-14-33(40)35(17-24)41-16-15-27-19-30-31(21-36-20-23(2)39)29-7-5-6-25(29)11-13-32(30)37-27/h10,14,17-19,23,25,29,31,36-40H,3-9,11-13,15-16,20-22H2,1-2H3 1001.0;696.0;696.0;796.0;1044.0;1044.0 2 109.1001:[C]1[C][C][C]([C]1[C])[C][C];125.0568:[C]([C])c1c([c][c]o1)[C][O];139.0751:[C]([C])[C]c1c([c][c]o1)[C][O];301.1431:[C]([C])[C]c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C])[O])o1)[C][O];453.2431:[C]([C])c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C]c3[c]c([C][C][N][C][C]([C])[O])[c]n3)[O])o1)[C][O];493.2818:[C]([C]c1[c][c]c(c([c]1)O[C][C]c2[c]c3[C]([C][N][C][C]([C])[O])[C][C][C][C]c3n2)[O])c4[c]c([C][O])c([C])o4 578.3719727 CNP0151910 C35H50N2O5 109.1001:[C8H13]+;125.0568:[C7H8O2]+H+;139.0751:[C8H10O2]+H+;301.1431:[C18H22O4-H]+;453.2431:[C26H33N2O5]+;493.2818:[C29H37N2O5]+ UHFFFAOYSA ABXNRHPLOJLFBU 237.5060967018185 109.1001_771.4;125.0568_518.5;139.0751_505.8;301.1431_999.0;453.2431_594.3;493.2818_632.3 6 9 1303 1303_CNP0151910 0.6559291455602833
0.7811920437522336 InChI=1S/C33H54O8/c1-8-9-18(2)12-21(5)25(40-32-31(39)30(38)29(37)26(17-35)41-32)16-24-20(4)15-23-14-19(3)13-22(6)28(23)33(24,7)27(36)10-11-34/h9,11,15,19,21-26,28-32,35,37-39H,8,10,12-14,16-17H2,1-7H3 796.0;1044.0;1308.0;696.0;796.0 2 109.1001:[C]1([C])[C][C]([C])[C][C][C]1;125.0568:[C]([C]C([C]([C])[C][C])=O)=O;139.0751:[C]([C]C([C]([C])[C][C][C])=O)=O;453.2431:[C]([C]C(C1([C])[C]([C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C([C])=[C][C]3[C][C][C][C]([C])[C]31)=O)=O;493.2818:[C]([C])[C]=C([C])[C][C]([C])[C]([C][C]1C([C])=[C][C][C]C1([C])C([C][C]=O)=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 578.3818686879998 CNP0335967 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H10O2]+H+;453.2431:[C24H36O8]+H+;493.2818:[C27H42O8-H]+ UHFFFAOYSA FRAWTPOLKQLOFK 208.83515912593964 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0335967 0.7929940870548812
0.7395792402704853 InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40) 1592.0;1201.0;1001.0;1144.0;1656.0;696.0 2 109.1001:[C]1[C]=[C][C][C]([C])[C]1[C];125.0568:[C]([C])[C][C]([C])OC([C])=O;139.0751:[C]1=[C][C]C([C])([C][O])[C][C]1[O];184.1057:[C]1=[C][C](C([C])([C][O])[C][C]1[O])N=[C][O];453.2431:[c]([c])[c]c([c][c])C(=N[C]1[C]=[C]C2([C]C(=[C])[C]([C][C][C]2C1([C])[C][O])[C]([C])[C][C]OC([C])=O)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C]C3([C]C4=[C][C][C]([C])C([C])([C][C]OC([C])=O)[C]4[C][C][C]3C2([C])[C][O])[O])[O] 578.3719727 CNP0180166 C35H50N2O5 109.1001:[C8H10+2H]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H11O2]+;184.1057:[C9H12NO3+H]+H+;453.2431:[C27H34NO5]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA SQULXMOMDPJQNT 197.71085684164296 109.1001_771.4;125.0568_518.5;139.0751_505.8;184.1057_594.3;453.2431_594.3;493.2818_632.3 6 9 1303 1303_CNP0180166 0.6171980973837643
0.6848346574009809 InChI=1S/C35H50N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-13,21,25-30,40H,14-20H2,1-7H3,(H,36,39) 1592.0;1201.0;1492.0;1656.0;696.0 2 109.1001:[C]1[C]=[C][C][C]([C])[C]1[C];125.0568:[C]([C])[C][C]([C])OC([C])=O;139.0751:[C]1([C])[C]([C]([C])[C]O1)[C]([C])[O];453.2431:[c]([c])[c]c([c][c])C(=N[C]1[C][C]C2([C]C(=[C])[C]([C][C]3[C]2C1([C])[C]O3)[C]([C])[C][C]OC([C])=O)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C3([C]C4=[C][C][C]([C])C([C])([C][C]OC([C])=O)[C]4[C][C]5[C]3C2([C])[C]O5)[O])[O] 578.3719727 CNP0253663 C35H50N2O5 109.1001:[C8H10+2H]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;453.2431:[C27H34NO5]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA RXLGMGRGCDFDRC 183.076051269478 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0253663 0.6067707729498208
0.6215919379827212 InChI=1S/C40H50O3/c41-35-24-21-32(22-25-35)36-27-30-18-19-33-20-23-34-16-9-10-26-40(34,38(33)28-30)37(39(42)43)17-8-7-15-31(36)14-4-2-1-3-11-29-12-5-6-13-29/h5,7-8,12,18-25,28-29,31,34,36-37,41H,1-4,6,9-11,13-17,26-27H2,(H,42,43) 348.0;1044.0;1044.0;1244.0;1492.0 2 109.1001:[C]([C])[C][C]1[C]=[C][C][C]1;125.0568:[C](=[C][C][C])[C][C]C(=O)[O];139.0751:[C](=[C][C][C][C])[C][C]C(=O)[O];453.2431:[C]([C])[C][C]1[C][C]=[C][C][C](C(=O)[O])C2([C][C])[C]([C])[C]=[C]c3[c][c]c([C][C]1c4[c][c]c([c][c]4)[O])[c]c32;493.2818:[C]([C][C][C][C][C]=[C])[C][C][C]1[C][C]=[C][C][C](C(=O)[O])[C]2[C][C]=[C]c3[c][c]c([C][C]1c4[c][c]c([c][c]4)[O])[c]c32 578.37599546 CNP0173195 C40H50O3 109.1001:[C8H13]+;125.0568:[C7H9O2]+;139.0751:[C8H11O2]+;453.2431:[C31H35O3-2H]+;493.2818:[C34H38O3-H]+ UHFFFAOYSA CCDXBHASJSVJPG 166.16944875234032 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0173195 0.5579402503852483
0.618378990854306 InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3 708.0;1060.0;796.0;1408.0;796.0;2120.0;2120.0 2 109.1001:[C]1[C]C([C])([C])[C]([C])[C]1;125.0568:[C]([C])=C([C])C(=[C][C]=O)[O];139.0751:[C]1([C][C]([C])C([C])([C]1)[C]=O)[O];170.0931:[C]([C])C(=[C]C([C]([C])[C][C][O])=O)[O];184.1057:[C]1([C][C]([C])C([C])([C]1)C([C]=[C][O])=O)[O];453.2431:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#Cc([c])[c][C])[C]=C([C])[C]=[C][C]=C([C])C(=[C]C([C]([C])[C][C][O])=O)[O];493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#Cc([c][c])c([C])[c][C])[C]=C([C])[C]=[C][C]=C([C])C(=[C]C([C]([C])[C][C][O])=O)[O] 578.37599546 CNP0344092 C40H50O3 109.1001:[C8H13]+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H12O3+H]+H+;184.1057:[C10H14O3+H]+H+;453.2431:[C31H35O3-2H]+;493.2818:[C34H39O3-2H]+ UHFFFAOYSA YMIWPIXYGPMQGJ 165.31053533893308 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;453.2431_594.3;493.2818_632.3 7 9 1303 1303_CNP0344092 0.552884337539461
0.5143300770888235 InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3 896.0;1144.0;696.0;2120.0;2120.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C](=[C])[C]=C([C])C([C][O])=O;139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;453.2431:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]c([c])[c][C][O])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C][O])=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]c([c][c])c([C][O])[c][C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C][O])=O 578.37599546 CNP0396899 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H10O2]+H+;453.2431:[C31H35O3-2H]+;493.2818:[C34H39O3-2H]+ UHFFFAOYSA UCKJRRHYEUZHEE 137.49526041789537 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0396899 0.5053590560858007
0.4071766713740199 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24H,25-27H2,1-10H3 896.0;1308.0;896.0;1044.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:C([C][C]([C])[C])(C([C])=O)=O;139.0751:[C]1=[C]C(C([C]C1([C])[C])=O)=O;493.2818:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C([C]C1([C])[C])=O)=O 578.37599546 CNP0304460 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H8O2+2H]+H+;493.2818:[C34H37O3]+ UHFFFAOYSA NSYPNSFIWGEWNN 108.85006528014932 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0304460 0.46381833384919624
0.4071766713740199 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3 896.0;1308.0;896.0;1044.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:C(=[C][C]([C])[C])(C([C])=O)[O];139.0751:[C]1=[C]C(C(=[C]C1([C])[C])[O])=O;493.2818:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C(=[C]C1([C])[C])[O])=O 578.37599546 CNP0343984 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H8O2+2H]+H+;493.2818:[C34H37O3]+ UHFFFAOYSA VBHQMCFBEAFHFY 108.85006528014932 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0343984 0.48972299861075547
0.4035462619712046 InChI=1S/C33H54O8/c1-16(2)7-10-23(35)17(3)26-25(41-31-30(39)29(38)28(37)18(4)40-31)14-22-21-9-8-19-13-20(34)11-12-32(19,5)27(21)24(36)15-33(22,26)6/h7-8,17-18,20-31,34-39H,9-15H2,1-6H3 708.0;796.0 2 109.1001:[C]([C]=C([C])[C])[C][C][C];493.2818:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]([C]([C][C][O])C4([C])[C][C]3[O])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O])[O] 578.381868688 CNP0162876 C33H54O8 109.1001:[C8H13]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA LRONDGZWCVNLRJ 107.8795521631856 109.1001_771.4;493.2818_632.3 2 9 1303 1303_CNP0162876 0.6258091000723172
0.3974999723882182 InChI=1S/C33H54O8/c1-17-6-11-33(39-15-17)18(2)26-24(41-33)13-22-20-12-25(40-29-28(37)27(36)23(35)16-38-29)32(5)14-19(34)7-10-31(32,4)21(20)8-9-30(22,26)3/h17-29,34-37H,6-16H2,1-5H3 1056.0;1256.0;1492.0;1056.0 2 109.1001:[C]1[C][C][C][C]([C])[C]1[C];125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C])OC1([C])O[C];493.2818:[C]1[C][C]2[C]([C][C](C3([C])[C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C] 578.3818686879998 CNP0194354 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;493.2818:[C27H41O8]+ UHFFFAOYSA XRFFBZMDSHMERQ 106.26320461166732 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0194354 0.5075108617258032
0.3974999723882182 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3 1056.0;1256.0;1492.0;1056.0 2 109.1001:[C]1[C][C][C][C]([C])[C]1[C];125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C])OC1([C])O[C];493.2818:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 578.3818686879999 CNP0225155 C33H54O8 109.1001:[C8H13]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;493.2818:[C27H41O8]+ UHFFFAOYSA ZNEIIZNXGCIAAL 106.26320461166732 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0225155 0.5075108617258032
0.3966247835084631 InChI=1S/C33H54O8/c1-16-8-11-33(38-15-16)17(2)26-24(41-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)40-30-29(37)28(36)27(35)18(3)39-30/h16-30,34-37H,6-15H2,1-5H3 1404.0;1256.0;1256.0;1056.0 2 109.1001:[C]([C])C1([C])[C][C][C][C]1;125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];493.2818:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C])O6)[O])[O])[O])[O] 578.381868688 CNP0205715 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;493.2818:[C27H41O8]+ UHFFFAOYSA FYUIDFGRAOPZPR 106.02924138786 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0205715 0.5031292368128262
0.3966247835084631 InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3 1404.0;1256.0;1256.0;1056.0 2 109.1001:[C]([C])C1([C])[C][C][C][C]1;125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];493.2818:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C])O6)[O])[O])[O])[O] 578.3818686879998 CNP0290570 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;493.2818:[C27H41O8]+ UHFFFAOYSA UJJOTHZQHRLIPY 106.02924138786 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0290570 0.5071556347107419
0.3878325069433762 InChI=1S/C33H54O8/c1-7-38-23-12-17(2)24-20(40-23)14-31(6)21-13-18(34)27-29(3,4)22(41-28-26(37)25(36)19(35)15-39-28)8-9-33(27)16-32(21,33)11-10-30(24,31)5/h17-28,34-37H,7-16H2,1-6H3 1492.0;1244.0;1244.0;1592.0;1492.0 2 109.1001:[C][C][C]([C])[C][C]([C])[C];125.0568:[C]1([C])[C][C](O[C])O[C][C]1;139.0751:[C]1([C])[C][C](O[C])O[C]([C])[C]1;170.0931:[C][C][C]([C]([C])[C])O[C]([C][O])O[C];493.2818:[C]([C])O[C]O[C]1[C]C2([C])[C]3[C][C]([C]C4([C][C][C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O])[C]C34[C][C]C2([C])[C]1)[O] 578.3818686879999 CNP0152421 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;170.0931:[C9H16O3-2H]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA ALNVNVITMZYFHZ 103.67881233493488 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;493.2818_632.3 5 9 1303 1303_CNP0152421 0.5037004398072147
0.359176304998023 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37,41-42H,25-27H2,1-10H3 896.0;1408.0;696.0;1492.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C]([C][C]([C])[C])(C([C])=O)[O];139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C][C]([C])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O 578.37599546 CNP0358640 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H10O2-H]+;139.0751:[C8H10O2]+H+;493.2818:[C34H38O3-H]+ UHFFFAOYSA MMOXINAUTUSUTD 96.01818324754886 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0358640 0.44418310831010605
0.3315979860862753 InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3 896.0;1144.0;1492.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];139.0751:[C]([C]C([C])([C])[C]=[C][C]=O)=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C][C]([C])[O])[C]=C([C])[C]=[C][C]=C([C])C([C]=[C]C([C])=[C]C([C])=O)=O 578.37599546 CNP0205386 C40H50O3 109.1001:[C8H10+2H]+H+;139.0751:[C8H9O2+H]+H+;493.2818:[C34H38O3-H]+ UHFFFAOYSA VLTTXUMXZICUTM 88.64570337602139 109.1001_771.4;139.0751_505.8;493.2818_632.3 3 9 1303 1303_CNP0205386 0.4326534138058568
0.1620789792039698 InChI=1S/C33H54O8/c1-19(10-9-14-30(5,6)37)25-11-12-26-24-17-29(41-22(4)36)33(38)18-23(39-20(2)34)16-28(40-21(3)35)32(33,8)27(24)13-15-31(25,26)7/h19,23-29,37-38H,9-18H2,1-8H3 908.0;1492.0;1492.0;1056.0;1492.0 2 109.1001:[C]([C][C][C]([C])[C])[C][C];125.0568:C([C])(=O)O[C][C][C][C][C];139.0751:C([C])(=O)O[C]([C])[C]([C])[C][C];170.0931:C([C])(=O)O[C]1[C][C][C][C]([C]1[C])[O];184.1057:C([C])(=O)O[C]1[C][C][C]([C])[C]([C])[C]1[O] 578.3818686879999 CNP0197817 C33H54O8 109.1001:[C8H15-2H]+;125.0568:[C7H10O2-H]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H14O3+H]+H+ UHFFFAOYSA POOPNSGVCBNPLI 43.328384721447854 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3 5 9 1303 1303_CNP0197817 0.44051915296434396
0.1440765472449283 InChI=1S/C33H54O8/c1-19-20(2)28(41-26(19)18-34)29(36)32(5,37)27-10-13-33(38)23-17-25(35)24-16-21(40-15-7-14-39-6)8-11-30(24,3)22(23)9-12-31(27,33)4/h17,19-22,24,26-29,34,36-38H,7-16,18H2,1-6H3 808.0;896.0;808.0 2 139.0751:[C]1([C])[C]([C])[C]([C][O])O[C]1[C];170.0931:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1;184.1057:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C] 578.3818686879999 CNP0269665 C33H54O8 139.0751:[C8H12O2-H]+;170.0931:[C9H16O3-2H]+;184.1057:[C10H17O3-H]+ UHFFFAOYSA MKVBTUNCMLSADI 38.51581555502055 139.0751_505.8;170.0931_708.2;184.1057_594.3 3 9 1303 1303_CNP0269665 0.605931005997033
0.0816007476650852 InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3 896.0;1144.0;696.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C](=[C])[C]=C([C])C([C][O])=O;139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O 578.37599546 CNP0343931 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H10O2]+H+ UHFFFAOYSA QQQGKROJPRSZGA 21.81423282498069 109.1001_771.4;125.0568_518.5;139.0751_505.8 3 9 1303 1303_CNP0343931 0.37582415853569834
0.0722023779584476 InChI=1S/C33H54O8/c1-17(2)23(34)10-7-18(3)22-15-24(35)27-19-8-9-21-28(37)26(41-31-30(39-6)29(38)25(36)16-40-31)12-14-32(21,4)20(19)11-13-33(22,27)5/h8,11,17-18,21-31,34-38H,7,9-10,12-16H2,1-6H3 908.0;1256.0;1256.0 2 109.1001:[C]([C][C][C])[C][C]([C])[C];125.0568:[C]1[C][C]([C]([C][C]1[C])[O])[O];139.0751:[C]1[C][C]([C]([C]([C])[C]1[C])[O])[O] 578.3818686879999 CNP0018441 C33H54O8 109.1001:[C8H15-2H]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+ UHFFFAOYSA MPMALDGLKPONSN 19.30177759850046 109.1001_771.4;125.0568_518.5;139.0751_505.8 3 9 1303 1303_CNP0018441 0.4834790743712425
1.0 InChI=1S/C29H46O6/c1-18(2)8-7-9-19(3)23-10-11-24(27(23,5)14-15-30)22-16-25(32)29(34)17-21(35-20(4)31)12-13-28(29,6)26(22)33/h15-16,18-19,21,23-25,32,34H,7-14,17H2,1-6H3 1244.0;1244.0;1256.0;1156.0;1056.0;1044.0;908.0;1144.0;696.0;348.0 2 95.0857:[C]([C])[C]([C])[C][C][C];97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]1[C][C]([C][C]([C]1[C])[O])[O];126.0639:[C]1[C][C]([C][C]([C]1[C])[O])[O];139.0735:[C]1[C][C][C][C](C1([C])[C]=O)[O];155.0668:[C]1[C][C]([C][C]([C]1[C])[O])O[C]=O;213.1113:[C]1[C][C]([C]C2([C]([C]=[C]C(C12[C])=O)[O])[O])[O];227.1218:[C]1[C][C]([C]C([C]([C]=[C])[O])([C]1[C])[O])OC([C])=O;365.1955:[C]([C])[C](C1=[C][C](C2([C][C]([C][C]C2([C])C1=O)OC([C])=O)[O])[O])[C]([C])[C][C]=O;405.2242:[C]1[C][C]([C][C])C([C])([C][C]=O)[C]1C2=[C][C](C3([C][C]([C][C]C3([C])C2=O)OC([C])=O)[O])[O] 490.329439192 CNP0356224 C29H46O6 95.0857:[C7H13-2H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;155.0668:[C8H11O3]+;213.1113:[C11H14O4+2H]+H+;227.1218:[C12H17O4+H]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA NQLGGBRFCXOFNZ 302.89004297128304 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0356224 1.0
0.9783084480374618 InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3 1044.0;1392.0;1156.0;1056.0;1392.0;1256.0;1420.0;1392.0;696.0;348.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:C([C])(=O)O[C][C]=[C];125.0568:[C]1[C][C]([C][C]([C]1[C])[O])[O];126.0639:[C]1[C][C]([C][C]([C]1[C])[O])[O];139.0735:[C]([C])[C][C]=[C][C]OC([C])=O;155.0668:[C]1[C][C]([C]C([C])([C]1[C][O])[O])[O];213.1113:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C])[O])[O];227.1218:[C]1[C][C]([C][C](C1([C][O])[C]2[C]([C][C][C])O2)[O])[O];365.1955:[C]([C])[C]1C2=[C][C](C3([C][C]([C][C]C3([C][O])C24[C]([C][C]1[C])O4)[O])[O])OC([C])=O;405.2242:[C]1[C][C]([C][C])C2([C])[C][C]3C4(C(=[C][C](C5([C][C]([C][C]C54[C][O])[O])[O])OC([C])=O)[C]12)O3 490.3294391919999 CNP0206416 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H13O3-2H]+;213.1113:[C11H15O4+H]+H+;227.1218:[C12H18O4]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA HDUDIWVTPSZRBL 296.319887865236 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0206416 0.946879101724138
0.9647259639939892 InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(35-19(4)30)28(32)14-20(31)11-12-27(28)16-34-25(29(23,27)33)15-26(21,22)5/h13,17-18,20-22,24-25,31-33H,6-12,14-16H2,1-5H3 1044.0;1392.0;1392.0;1392.0;1392.0;1492.0;1668.0;1392.0;696.0;348.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:C([C])(=O)O[C][C]=[C];125.0568:C([C])(=O)O[C][C]=[C][C][C];126.0639:[C]([C])[C]1[C]O[C]([C])[C]1[O];139.0735:[C]([C])[C][C]=[C][C]OC([C])=O;155.0668:[C]([C][C][O])[C]1[C]O[C]([C])[C]1[O];213.1113:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C])[O])[O];227.1218:[C]1[C][C]([C][C](C12[C]O[C]([C][C][C])[C]2[O])[O])[O];365.1955:[C]([C])[C]1C2=[C][C](C3([C][C]([C][C]C43[C]O[C]([C][C]1[C])C24[O])[O])[O])OC([C])=O;405.2242:[C]1[C][C]([C][C])C2([C])[C][C]3C4(C(=[C][C](C5([C][C]([C][C]C54[C]O3)[O])[O])OC([C])=O)[C]12)[O] 490.3294391919999 CNP0169885 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H8O2]+H+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H12O3-H]+;213.1113:[C11H16O4]+H+;227.1218:[C12H18O4]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA YFELDVCHWPQROP 292.20588868965183 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0169885 0.962901536171824
0.8761898452175071 InChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31) 1044.0;796.0;796.0;696.0;796.0;1056.0;1044.0;696.0;1044.0;696.0 2 95.0857:[C]([C])[C]C([C])=[C][C];97.0268:[C]([C]=[C][C])O[C]=O;125.0568:[C]([C]=C([C])[C])OC([C])=O;126.0639:[C]([C]=C([C])[C])OC([C])=O;139.0735:[C]([C]=[C][C])OC([C][C][C])=O;155.0668:[C]([C])([C]([C])[C])OC([C][C]=O)=O;213.1113:[C]([C][C]([C]([C])[C])OC([C]C(=O)[O])=O)[C][C];227.1218:[C]1[C][C](C([C])([C])[C][C]1[C])OC([C]C(=O)[O])=O;365.1955:[C]([C]C([C])=[C][C]O[C]=O)[C]C1([C])[C][C][C](C([C])([C])[C]1)OC([C]C(=O)[O])=O;405.2242:[C]([C][C]=[C][C]O[C]=O)[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C]C(=O)[O])=O 490.329439192 CNP0234792 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H17O4]+;227.1218:[C12H18O4]+H+;365.1955:[C20H29O6]+;405.2242:[C23H32O6]+H+ UHFFFAOYSA LNTHUFPQIZBBTI 265.38917986893256 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0234792 0.9388688649692369
0.8476125661740213 InChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3 1244.0;1244.0;896.0;1144.0;896.0;1044.0;1044.0;696.0;696.0 2 95.0857:[C]([C])[C][C][C][C][C];97.0268:C([C])(=O)O[C][C][C];125.0568:[c]1[c][c]c(c([c]1)O[C])[O];126.0639:[C]([C])[C][C][C]OC([C])=O;139.0735:[c]1[c]c([C])c(c([c]1)O[C])[O];213.1113:[C]([C])[C][C][C]([C][C]OC([C])=O)OC([C])=O;227.1218:[C]([C])[C][C]([C])[C]([C][C]OC([C])=O)OC([C])=O;365.1955:[C]([C])[C][C]c1[c]c([C][C][C]([C][C]OC([C])=O)OC([C])=O)[c]c(c1[O])O[C];405.2242:[C]1[C][C][C][C][C]([C][C]1)[C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])O[C]=O)OC([C])=O 490.329439192 CNP0267258 C29H46O6 95.0857:[C7H13-2H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H6O2+2H]+H+;126.0639:[C7H11O2-H]+;139.0735:[C8H8O2+2H]+H+;213.1113:[C11H17O4]+;227.1218:[C12H19O4]+;365.1955:[C20H28O6]+H+;405.2242:[C23H32O6]+H+ UHFFFAOYSA MBFUERCVBYFXAP 256.7334065914488 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 9 11 1305 1305_CNP0267258 0.6069766216897823
0.8384018849471085 InChI=1S/C29H46O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(35-17(2)31)29(22,7)24-18(19)15-33-25(24)32/h18-25,32H,8-15H2,1-7H3 1492.0;1256.0;1492.0;1392.0;1492.0;1056.0;696.0;1156.0;796.0;796.0 2 95.0857:[C]([C])[C]([C])[C][C][C];97.0268:[C]1([C]O[C]([C]1)[O])[C];125.0568:[C]1[C]O[C]([C]1[C]([C])[C])[O];126.0639:[C]1[C]O[C]([C]1[C]([C])[C])[O];139.0735:C([C])(=O)O[C][C][C][C]([C])[C];155.0668:C([C])(=O)O[C]([C])[C]1[C]O[C][C]1;213.1113:C([C])(=O)O[C]1[C][C][C]([C])[C]2[C]1[C]O[C]2[O];227.1218:C([C])(=O)O[C]C1([C])[C][C][C][C]2[C]O[C]([C]21)[O];365.1955:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C]([C]3[C]O[C]([C]32)[O])OC([C])=O)OC([C])=O;405.2242:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C]([C]4[C]O[C]([C]43)[O])OC([C])=O)C12[C])OC([C])=O 490.3294391919999 CNP0106913 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H16O4]+H+;227.1218:[C12H17O4+H]+H+;365.1955:[C20H30O6-H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA SYOILYZIQJEUHN 253.9435829588344 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0106913 0.7127843831527287
0.7707018705134862 InChI=1S/C29H46O6/c1-24(2)10-11-28(14-24)21(33)13-27(5)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-26(19,27)4/h6,18-22,30-34H,7-16H2,1-5H3 796.0;1492.0;1392.0;1244.0;1044.0;796.0;1044.0;1492.0;796.0 2 95.0857:[C]1[C]C([C])([C])[C][C]1;125.0568:[C]([C][C]([C])[C][C])([C]=O)[O];126.0639:[C]([C][C]([C])[C][C])([C]=O)[O];139.0735:[C]1[C][C]([C])[C]C1([C][O])[C][O];155.0668:[C]1([C][C]([C])[C][C]([C][O])C1=O)[O];213.1113:[C][C][C]1[C]([C])[C][C](C(C1([C][O])[C][O])=O)[O];227.1218:[C]1([C]C([C])([C][C])[C]([C])C([C][O])([C][O])C1=O)[O];365.1955:[C]1[C]=C([C][O])C([C])([C][C][O])[C]([C])[C]1C2([C])[C][C](C(C([C][O])([C][O])[C]2)=O)[O];405.2242:[C]1[C]=C2[C]([C][C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C](C(C4([C][O])[C][O])=O)[O])[C]13)[O])[O] 490.3294391919999 CNP0391998 C29H46O6 95.0857:[C7H12-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H13O2-2H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H18O4-H]+;227.1218:[C12H19O4]+;365.1955:[C20H30O6-H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA JHBHOQUCYCPBDF 233.43792267787805 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 9 11 1305 1305_CNP0391998 0.7303164598170778
0.7592609073966701 InChI=1S/C29H46O6/c1-10-19(5)27(33)34-24-21(7)28(8,15-14-18(4)16-23(30)31)22-13-11-12-20(6)29(22,9)25(24)35-26(32)17(2)3/h10,12,17-18,21-22,24-25H,11,13-16H2,1-9H3,(H,30,31) 1044.0;1044.0;1044.0;1044.0;796.0;1256.0;696.0;1044.0;1244.0;1244.0 2 95.0857:[C]([C][C])=C([C])[C][C];97.0268:C([C])(=[C])C(=O)O[C];125.0568:C([C])(=[C])C(=O)O[C][C][C];126.0639:C([C])(=[C])C(=O)O[C][C][C];139.0735:[C]([C])=C([C])C(=O)O[C][C][C];155.0668:[C]([C])([C])C(=O)O[C][C]([C][C])[O];213.1113:[C]([C])=C([C])C(=O)O[C][C]OC([C]([C])[C])=O;227.1218:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])[C]O[C]=O;365.1955:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])[C]([C]OC([C]([C])[C])=O)OC(C([C])=[C])=O;405.2242:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C]([C]([C]([C])[C]1)OC([C]([C])[C])=O)OC(C([C])=[C])=O 490.329439192 CNP0299366 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H13O3-2H]+;213.1113:[C11H16O4]+H+;227.1218:[C12H19O4]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA BGBJXSWJIMAZFH 229.97256886779277 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0299366 0.8815782207585388
0.5712319010643013 InChI=1S/C29H46O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-20,23-25,30,33-34H,9-14H2,1-8H3 1656.0;1244.0;1056.0;1056.0;1044.0;1056.0;1044.0;1044.0;1044.0 2 95.0857:[C]([C][C])[C][C]([C])[C];97.0268:[C]([C])[C]C(=O)O[C];125.0568:[C]([C])([C])[C]C(=O)O[C][C];126.0639:[C]([C])([C])[C]C(=O)O[C][C];139.0735:[C]1([C]C([C]([C])[C]1[C])=O)[C][O];155.0668:[C]([C])([C])[C]C(=O)O[C]([C])[C][O];213.1113:C([C])(=O)O[C]1[C](C([C])([C])[C][C]([C])[C]1[O])[O];227.1218:[C]1([C])C([C])([C])[C]([C]([C]([C]1[C])[O])OC([C])=O)[O];405.2242:[C]1[C]C2=C([C][C]C3([C])[C]([C]C(C23[C])=O)[C]([C])[O])C([C])([C]1)[C]([C]([C][O])OC([C])=O)[O] 490.329439192 CNP0168363 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H11O2]+;155.0668:[C8H10O3]+H+;213.1113:[C11H17O4]+;227.1218:[C12H19O4]+;405.2242:[C23H33O6]+ UHFFFAOYSA UUZGDUUMSXNTFL 173.02045505993394 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0168363 0.8084790604914353
0.5683108452520211 InChI=1S/C29H46O6/c1-16-9-12-28(23(33)34)14-26(5)18(22(28)17(16)2)7-8-19-24(3)11-10-20(31)27(6,15-30)29(24,35)21(32)13-25(19,26)4/h7,16-17,19-22,30-32,35H,8-15H2,1-6H3,(H,33,34) 1392.0;1492.0;1492.0;1392.0;1044.0;1244.0;1592.0;1592.0;796.0 2 95.0857:[C]([C])[C]([C])[C][C]=[C];97.0268:C([C])([C])([C])C(=O)[O];125.0568:[C]([C])[C]C([C])([C])C(=O)[O];126.0639:[C]([C])[C]C([C])([C])C(=O)[O];139.0735:[C]1[C][C][C]([C])[C][C]1C(=O)[O];155.0668:[C]1[C][C](C([C])([C][O])[C]([C]1)[O])[O];213.1113:[C]1[C][C](C([C])([C][O])C([C][O])(C1([C])[C])[O])[O];227.1218:[C]1[C][C](C([C])([C][O])C([C]([C])[O])(C1([C])[C])[O])[O];405.2242:[C]1[C]=C2[C][C]([C]C2([C])C3([C])[C][C](C4(C([C])([C][C][C](C4([C])[C][O])[O])[C]13)[O])[O])C(=O)[O] 490.3294391919999 CNP0327766 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H11O2]+;155.0668:[C8H13O3-2H]+;213.1113:[C11H19O4-2H]+;227.1218:[C12H21O4-2H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA PXTIIUMXCZPMLL 172.1356963394309 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0327766 0.6590300313243799
0.561570962319499 InChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34) 708.0;1156.0;796.0;696.0;796.0;796.0;1656.0;796.0 2 95.0857:[C]([C])([C])C(=[C])[C][C];97.0268:[C][C][C][C]C(=O)[O];125.0568:[C](=[C])[C][C]([C]([C])[C]=O)[O];126.0639:[C](=[C])[C][C]([C]([C])[C]=O)[O];139.0735:[C](=[C])[C][C]([C]([C])C([C])=O)[O];155.0668:[C]1[C][C]([C]([C][C]1[C])C(=O)[O])[O];227.1218:[C]([C][C]([C]C(=O)[O])[O])[C]([C])[C][C][C][C]([C])[O];405.2242:[C]1[C]C2=C([C][C]C([C])([C]2[C][C]C([C][C]([C])[O])=O)[O])C3([C])[C][C][C]([C]([C]13)C(=O)[O])[O] 490.329439192 CNP0163783 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H19O4]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA COTTWHFDYUNZOT 170.09425290837785 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6;405.2242_591.7 8 11 1305 1305_CNP0163783 0.6397438140925235
0.5373574205930876 InChI=1S/C29H46O6/c1-17-9-10-28(34-16-17)18(2)29(31)24(35-28)14-22-20-8-7-19-15-27(32-5,33-6)12-11-25(19,3)21(20)13-23(30)26(22,29)4/h17-22,24,31H,7-16H2,1-6H3 1492.0;1256.0;1256.0;1156.0;1244.0;1404.0;1604.0;1404.0;1056.0 2 95.0857:[C][C][C]([C])[C]([C])[C];97.0268:[C]1[C][C][C]O[C]1[O];125.0568:[C]1[C][C][C]OC1([C][C])[O];126.0639:[C]1[C][C][C]OC1([C][C])[O];139.0735:[C]1[C][C][C][C]C1(O[C])O[C];155.0668:[C]1[C][C]([C](C1([C])C([C])=O)[O])[O];213.1113:[C]1([C])[C]([O])O[C]2[C][C]C([C])(C([C])=O)C12[O];227.1218:[C]1[C][C]([C])[C]OC1([C]([C])[C]([C]([C])[C]=O)[O])[O];405.2242:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]5C4([C][C]([O])O5)[O])[C]13)=O)(O[C])O[C] 490.3294391919999 CNP0222945 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H13O2-2H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H14O4+2H]+H+;227.1218:[C12H18O4]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA FJZMHTUXQXEAPK 162.7602122143781 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0222945 0.592691575342331
0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O] 490.329439192 CNP0196794 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA JCILQOUJIWFVQN 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0196794 0.6362997903610451
0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])OC([C])=O;405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])[O])OC([C])=O 490.3294391919999 CNP0248280 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XWLYTWZIRIFTAL 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0248280 0.6362177933826915
0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O] 490.329439192 CNP0355626 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XHFQDTZKGBATQN 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0355626 0.626962862358576
0.4382063315689551 InChI=1S/C29H46O6/c1-24(2)14-28(13-21(24)33)11-10-26(4)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-27(19,26)5/h6,18-20,22-23,30-32,34-35H,7-16H2,1-5H3 1439.0;1492.0;1044.0;1044.0;796.0;1144.0;1592.0;1856.0 2 95.0857:[C]1[C][C][C]C1([C])[C];97.0268:[C]([C][C]([C])[C][O])=O;125.0568:C1([C][C]([C][C]1[C])[C][O])=O;126.0639:C1([C][C]([C][C]1[C])[C][O])=O;139.0735:C1([C][C]([C]C1([C])[C])[C][O])=O;155.0668:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];227.1218:[C][C][C]1C([C])([C][C]([C](C1([C][O])[C][O])[O])[O])[C];405.2242:[C]1[C][C]2C([C])([C][C]([C](C2([C][O])[C][O])[O])[O])[C]C1([C])C3([C])[C][C][C]([C][C]=O)[C]([C]3)[O] 490.329439192 CNP0301903 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H21O4-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XDQIJWKEEFHDSL 132.72833459920912 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6;405.2242_591.7 8 11 1305 1305_CNP0301903 0.6163877647038366
0.3861660172406546 InChI=1S/C30H42N4O2/c1-31-17-11-21-34-20-10-9-19-33(29(35)27(31)23-25-13-5-3-6-14-25)22-12-18-32(2)28(30(34)36)24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 2034.0;1363.0 2 365.1955:[c]1[c][c][c]c([c]1)[C][C]2C([N][C][C][C][C]N([C][C][C]N2[C])C([C][C][c][c])=O)=O;405.2242:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]N([C])[C]([C]c2[c][c][c][c][c]2)C([N][C])=O)=O)[N][C] 490.330776584 CNP0199748 C30H42N4O2 365.1955:[C22H29N3O2-2H]+;405.2242:[C24H30N4O2-H]+ UHFFFAOYSA IYQSDWNYZAHFOV 116.9658415560711 365.1955_545.6;405.2242_591.7 2 11 1305 1305_CNP0199748 0.38645305792258083
0.3091492447847244 InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3 1056.0;1504.0;1492.0;1268.0;1044.0;1168.0;1044.0;796.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C]1([C])[C][C]O[C]1[O];125.0568:[C]([C][C]([C])[O])[C]C([C])=O;126.0639:[C]([C])([C])C([C])([C]([C])[O])[O];139.0735:[C]1[C][C]([C][C]([C][C]=O)[C]1)[O];155.0668:[C]([C])([C])C1([C][C]([O])O[C]1[C])[O];213.1113:[C]([C])C1([C]C2([C]([C])[C][C]O2)OC1([C])[O])[O];227.1218:[C]([C])([C])C1([C]C2([C]([C])[C][C]O2)OC1([C])[O])[O] 490.3294391919999 CNP0264195 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H12O2-2H]+;139.0735:[C8H11O2]+;155.0668:[C8H12O3-H]+;213.1113:[C11H17O4]+;227.1218:[C12H20O4-H]+ UHFFFAOYSA XQZFXRHLMVBGSW 93.63822803738488 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6 8 11 1305 1305_CNP0264195 0.5006644278114001
0.258154645917362 InChI=1S/C29H46O6/c1-2-3-15-27(32)28(33)20-19-24(18-17-23-12-8-7-9-13-23)25(21-26(31)22-30)14-10-5-4-6-11-16-29(34)35/h7-9,12-13,19-20,26-28,30-33H,2-6,10-11,14-18,21-22H2,1H3,(H,34,35) 896.0;896.0;1772.0 2 95.0857:[C]([C][C][C][C])[C][C];126.0639:[C]([C])[C][C]([C]([C]=[C])[O])[O];405.2242:[C]([C][C][C][C]C(=O)[O])[C][C]C([C][C]([C][O])[O])=C([C][C]c([c][c])[c])[C]=[C][C]([C][O])[O] 490.329439192 CNP0097849 C29H46O6 95.0857:[C7H13-2H]+;126.0639:[C7H12O2-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA AEGUUWFVYSPNRA 78.19247179514612 95.0857_407.3;126.0639_668.6;405.2242_591.7 3 11 1305 1305_CNP0097849 0.40158060038810967
0.2567662568013451 InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3 1044.0;1244.0;1244.0;1144.0;1044.0;1392.0;1144.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]([C][C][C][C])C(=O)O[C];126.0639:[C]([C][C][C][C])C(=O)O[C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;213.1113:[C][C][C]([C][C][C][C]OC([C])=O)OC([C])=O;227.1218:[C]1[C][C]([C][C]([C][C]OC([C])=O)[C]1[C])O[C]=O 490.329439192 CNP0170152 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;213.1113:[C11H17O4]+;227.1218:[C12H17O4+H]+H+ UHFFFAOYSA ZKHVKSAMEUAGEN 77.77194255613492 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;213.1113_322.8;227.1218_545.6 7 11 1305 1305_CNP0170152 0.4779312613218076
0.2238857919114216 InChI=1S/C29H46O6/c1-24-9-10-28(14-24)11-17-5-6-19-25(2)12-18(32)22(33)29(15-30,16-31)20(25)7-8-26(19,3)27(17,4)13-21(28)35-23(24)34/h5,18-23,30-34H,6-16H2,1-4H3 1392.0;1044.0;1044.0;796.0;1144.0;1592.0 2 95.0857:[C]1[C][C]([C])[C][C]1[C];125.0568:[C]1[C][C]2[C][C]1[C]O[C]2[O];126.0639:[C]1[C][C]2[C][C]1[C]O[C]2[O];139.0735:[C]1[C]C2([C])[C][C]1[C]O[C]2[O];155.0668:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];227.1218:[C][C][C]1C([C])([C][C]([C](C1([C][O])[C][O])[O])[O])[C] 490.329439192 CNP0188865 C29H46O6 95.0857:[C7H11]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H21O4-2H]+ UHFFFAOYSA IXXYZXGNMUHRMW 67.81277713271022 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6 6 11 1305 1305_CNP0188865 0.5485254134048095
0.1997268873337496 InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3 1056.0;1244.0;1244.0;1144.0;1044.0;1392.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]([C][C][C][C])C(=O)O[C];126.0639:[C]([C][C][C][C])C(=O)O[C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;227.1218:[C]([C][C]([C])[C][C]([C])[C]OC([C])=O)C(=O)O[C] 490.3294391919999 CNP0291343 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;227.1218:[C12H19O4]+ UHFFFAOYSA DESKMGPXRKEZPC 60.49528548704004 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;227.1218_545.6 6 11 1305 1305_CNP0291343 0.44510921902804246
0.1608158078941407 InChI=1S/C29H46O6/c1-24(16-30)11-13-28(23(33)34)14-12-26(3)18(19(28)15-24)5-6-20-25(2)9-8-22(32)29(35,17-31)21(25)7-10-27(20,26)4/h5,19-22,30-32,35H,6-17H2,1-4H3,(H,33,34) 1492.0;1492.0;1144.0;1044.0;1044.0;1044.0 2 95.0857:[C][C][C]([C])[C]([C])[C];97.0268:[C]([C])[C]([C])C(=O)[O];125.0568:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0639:[C]1[C][C]([C]([C][C]1[C])[O])[O];139.0735:[C]1[C][C]([C])[C][C][C]1C(=O)[O];155.0668:[C]1[C][C]([C][C][C]1C(=O)[O])[C][O] 490.3294391919999 CNP0120864 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H11O3]+ UHFFFAOYSA ZVBKPMNOJVTEQC 48.70950696351789 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3 6 11 1305 1305_CNP0120864 0.4882602411721608
0.1589861062847149 InChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3 1492.0;1244.0;1244.0;1144.0;1044.0;1044.0 2 95.0857:[C]([C])[C][C]([C])[C][C];97.0268:[C][C]C([C][C][O])=O;125.0568:[C]1[C][C][C][C]1[C]([C][O])[O];126.0639:[C]1[C][C][C][C]1[C]([C][O])[O];139.0735:[C]1[C][C]([C]=O)[C][C]1[C]([C])[O];155.0668:[C]1[C][C]([C]=O)[C][C]1[C]([C][O])[O] 490.3294391919999 CNP0171629 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H10O2]+H+;155.0668:[C8H11O3]+ UHFFFAOYSA XWYZKKJZCDAJKC 48.15530856441429 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3 6 11 1305 1305_CNP0171629 0.3534687696353927
0.1524398838387432 InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 2034.0 2 365.1955:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C][C][C][C][N]C([C][C][c][c])=O)[C][C][C]N2[C])=O 490.330776584 CNP0291382 C30H42N4O2 365.1955:[C22H29N3O2-2H]+ UHFFFAOYSA LNCIXDIFZNXBDP 46.17252296645433 365.1955_545.6 1 11 1305 1305_CNP0291382 0.29921287263017565
0.1341595442657517 InChI=1S/C29H46O6/c1-6-18(16(2)15-30)11-23(31)17(3)19-8-10-29(35)21-12-24(32)22-13-25(33)26(34)14-27(22,4)20(21)7-9-28(19,29)5/h12,17-20,22-23,25-26,30-31,33-35H,2,6-11,13-15H2,1,3-5H3 708.0;1392.0;896.0;1056.0;796.0 2 95.0857:[C]([C])[C]([C])C(=[C])[C];97.0268:[C](=[C][C]=O)[C]([C])[O];126.0639:C(=[C])([C][O])[C]([C])[C][C][O];139.0735:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;155.0668:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 490.3294391919999 CNP0106748 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H4O2]+H+;126.0639:[C7H12O2-2H]+;139.0735:[C8H10O2]+H+;155.0668:[C8H12O3-H]+ UHFFFAOYSA CSIZPZHKKJOUGM 40.63559012766128 95.0857_407.3;97.0268_376.5;126.0639_668.6;139.0735_315.1;155.0668_430.3 5 11 1305 1305_CNP0106748 0.5336636391149356
0.1336280210418116 InChI=1S/C29H46O6/c1-17(25(35-18(2)30)10-11-26(3,4)33)20-9-14-29(34)22-16-24(32)23-15-19(31)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23,25,31,33-34H,7-15H2,1-6H3 1056.0;1392.0;1044.0;896.0;796.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C](=[C][C]=O)[C]([C])[O];125.0568:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0639:[C][C][C]([C][C])OC([C])=O;139.0735:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O] 490.329439192 CNP0172462 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H4O2]+H+;125.0568:[C7H9O2]+;126.0639:[C7H12O2-2H]+;139.0735:[C8H12O2-H]+ UHFFFAOYSA AXPOMMVUGJHIFF 40.47459703552185 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1 5 11 1305 1305_CNP0172462 0.6616830207860768
0.1165412895019448 InChI=1S/C29H46O6/c1-16(15-33-5)9-10-29(34-6)17(2)25-23(35-29)13-21-20-8-7-18-11-19(30)12-24(32)28(18,4)26(20)22(31)14-27(21,25)3/h7,17,19-26,30-32H,1,8-15H2,2-6H3 1404.0;1044.0;1044.0;796.0 2 95.0857:[C]1[C][C][C]C1([C])[C];125.0568:C1(=[C])[C][C]([C][C]([C]1)[O])[O];126.0639:C1(=[C])[C][C]([C][C]([C]1)[O])[O];139.0735:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O] 490.329439192 CNP0260054 C29H46O6 95.0857:[C7H10]+H+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+ UHFFFAOYSA CATWBEVTXRTVKA 35.29919618517281 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1 4 11 1305 1305_CNP0260054 0.565329389804636
0.1145105534328139 InChI=1S/C29H46O6/c1-17(24(31)10-11-26(3,4)33)20-9-14-29(34)22-16-25(32)23-15-19(35-18(2)30)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23-24,31,33-34H,7-15H2,1-6H3 1056.0;1244.0;1492.0;1044.0;1392.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C][C][C]([C])O[C]=O;126.0639:[C]([C][C]OC([C])=O)[C][C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;155.0668:[C][C][C]([C][C][C]=O)OC([C])=O 490.329439192 CNP0253756 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;155.0668:[C8H11O3]+ UHFFFAOYSA MKHDZPBJZKDHAK 34.68410644993041 95.0857_407.3;97.0268_376.5;126.0639_668.6;139.0735_315.1;155.0668_430.3 5 11 1305 1305_CNP0253756 0.6323707289264273
0.1063069001069424 InChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3 1392.0;1244.0;1144.0;1244.0 2 97.0268:C([C])([C]=[C][C][O])=O;125.0568:[C]([C]C([C][C]([C])[O])=O)[C];126.0639:[C]([C]C([C][C]([C])[O])=O)[C];139.0735:[C]([C]C([C][C]([C])[O])=O)[C][C] 490.329439192 CNP0273890 C29H46O6 97.0268:[C5H4O2]+H+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H13O2-2H]+ UHFFFAOYSA BYRGJKZMDMBDDL 32.19930154153569 97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1 4 11 1305 1305_CNP0273890 0.5070459145799231
0.0457801086891878 InChI=1S/C29H46O6/c1-16(6-10-23(32)27(4,5)34)24-19-12-13-28-14-17-7-11-22(31)26(2,3)18(17)8-9-21(28)29(19,15-20(24)30)25(33)35-28/h16-21,23-24,30,32,34H,6-15H2,1-5H3 1492.0;1492.0;1592.0 2 95.0857:[C][C][C][C][C]([C])[C];97.0268:[C]([C])[C]([C])O[C]=O;139.0735:[C]1[C][C][C]2[C]C1([C])OC2=O 490.329439192 CNP0358319 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H6O2-H]+;139.0735:[C8H8O2+2H]+H+ UHFFFAOYSA TVLXUMGPBWMQKQ 13.866339088098124 95.0857_407.3;97.0268_376.5;139.0735_315.1 3 11 1305 1305_CNP0358319 0.4051648512825998
1.0 InChI=1S/C33H46N2O4/c1-24(2)18-14-12-10-8-6-4-5-7-9-11-13-15-23-30(36)39-25(3)26-19-16-21-28-31(26)34-29-22-17-20-27(33(37)38)32(29)35-28/h16-17,19-22,24-25H,4-15,18,23H2,1-3H3,(H,37,38) 1572.0;896.0;896.0;1572.0;1584.0;1684.0;1684.0;1684.0;1572.0;1672.0;448.0;796.0;348.0 2 125.0577:[C]([C])C(=O)O[C]([C])[c][c];126.0652:[C]([C])[C][C]C(=O)O[C][C];140.0793:[C]([C])[C][C][C]C(=O)O[C][C];141.0523:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0683:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0912:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;183.0999:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;199.0927:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;227.0891:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;271.1522:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;409.2187:[C]([C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];419.2818:[C]([C][C][C][C][C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c][c]c3n2;449.2469:[C]([C][C][C][C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 534.345757952 CNP0331072 C33H46N2O4 125.0577:[C7H9O2]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H14O2-2H]+;141.0523:[C9H4N2]+H+;155.0683:[C10H7N2]+;170.0912:[C11H8N2+H]+H+;183.0999:[C12H9N2+H]+H+;199.0927:[C12H9N2O+H]+H+;227.0891:[C13H11N2O2]+;271.1522:[C16H17N2O2+H]+H+;409.2187:[C24H27N2O4+H]+H+;419.2818:[C27H33N2O2+H]+H+;449.2469:[C27H33N2O4]+ UHFFFAOYSA LKCGYKMSZBCFDL 304.94262714510376 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;409.2187_195.5;419.2818_186.8;449.2469_425.7 13 15 1306 1306_CNP0331072 0.7218220598811781
0.9253527565757056 InChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3 1044.0;1656.0;1656.0;1156.0;1256.0;1392.0;1056.0;796.0;1256.0;696.0;708.0;348.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]([C])[C][C][C]OC([C])=O;126.0652:[C]([C])[C][C][C]OC([C])=O;140.0793:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];155.0683:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];170.0912:[C]([C])[C]([C])C([C])([C]OC([C])=O)[O];183.0999:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C])[O];199.0927:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C])[O])[O];227.0891:[C]1[C][C]([C]C([C]([C][O])OC([C])=O)([C]1[C])[O])[O];409.2187:[C]([C])[C]1C2=C([C]([C][C]1[C])[O])C3([C])[C][C][C]([C]C3([C]([C]2OC([C])=O)OC([C])=O)[O])[O];419.2818:[C]([C])[C]([C])[C]1[C][C][C]2C3=C([C]([C]C12[C])[O])C4([C])[C][C][C]([C]C4([C]([C]3)OC([C])=O)[O])[O];449.2469:[C]1[C][C]([C][C])C2([C])[C][C](C3=C([C]12)[C]([C](C4([C][C]([C][C]C34[C])[O])[O])OC([C])=O)OC([C])=O)[O] 534.3556539399999 CNP0398663 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H9O2]+;126.0652:[C7H9O2]+H+;140.0793:[C8H13O2-H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H14O3]+;183.0999:[C10H14O3]+H+;199.0927:[C10H16O4-H]+;227.0891:[C11H17O5-2H]+;409.2187:[C22H32O7]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H37O7]+ UHFFFAOYSA PLCXDTMXCFEKKN 282.1795006261593 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0398663 1.0
0.7758434244663329 InChI=1S/C31H50O7/c1-19(2)10-11-25(33)31-26(34)13-14-29(5,23-8-6-7-9-23)28(31)24(38-21(4)32)16-20(3)30(31,36)15-12-22-17-27(35)37-18-22/h17,19-20,23-26,28,33-34,36H,6-16,18H2,1-5H3 796.0;1256.0;1492.0;696.0;1144.0;796.0;696.0;696.0;708.0;696.0 2 95.0847:[C]1[C][C][C]([C]1)[C][C];125.0577:[C]([C]C1=[C]C(=O)O[C]1)[C];126.0652:[C]([C])[C][C]([C])OC([C])=O;141.0523:[C]([C]C1=[C]C(=O)O[C]1)[C][O];155.0683:[C]([C]C1=[C]C(=O)O[C]1)[C]([C])[O];170.0912:[C]([C]C1=[C]C(=O)O[C]1)[C]([C][C])[O];183.0999:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C])[O];409.2187:[C]1[C][C](C2([C]([C])[O])[C]([C]([C][C]([C])C2([C][C]C3=[C]C(=O)O[C]3)[O])OC([C])=O)[C]1[C])[O];419.2818:[C]1[C][C][C]([C]1)C2([C])[C][C][C](C3([C]([C])[O])[C]2[C][C][C]([C])C3([C][C]C4=[C]C(=O)O[C]4)[O])[O];449.2469:[C]1[C][C][C]([C]1)C2([C])[C][C][C](C3([C][O])[C]2[C]([C][C]C3([C][C]C4=[C]C(=O)O[C]4)[O])OC([C])=O)[O] 534.35565394 CNP0125213 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H6O2+2H]+H+;126.0652:[C7H11O2-H]+;141.0523:[C7H8O3]+H+;155.0683:[C8H9O3+H]+H+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;409.2187:[C22H32O7]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA ARWLDALLIVACBK 236.58773211001744 95.0847_212.8;125.0577_434.3;126.0652_238.9;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0125213 0.8718532901142645
0.7725172615064988 InChI=1S/C31H50O7/c1-17(2)8-11-26(35)31(7,36)25-10-9-21-20-16-24(37-18(3)32)27-28(38-19(4)33)23(34)13-15-30(27,6)22(20)12-14-29(21,25)5/h16-17,21-28,34-36H,8-15H2,1-7H3 1044.0;1256.0;1156.0;1492.0;1044.0;696.0;1056.0;1056.0;1044.0;1492.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0652:[C]1[C][C]([C]([C][C]1[C])[O])[O];140.0793:[C][C][C][C]=[C][C]OC([C])=O;155.0683:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C]([C]([C]([C])[C]1[C])OC([C])=O)[O];199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C]O[C]=O)[C]1[C])OC([C])=O)[O];271.1522:[C]1[C][C]([C]([C]([C]OC([C])=O)C1([C])[C][C])OC([C])=O)[O];419.2818:[C]1[C][C]2C3=[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1C([C])([C]([C])[O])[O])[O])OC([C])=O;449.2469:[C]1[C][C]2C3=[C][C]([C]4[C]([C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1C([C])([C][O])[O])[O])OC([C])=O)O[C]=O 534.3556539399999 CNP0159897 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H10O2+H]+H+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA QMQNFJMSMKJMCR 235.5734432387329 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0159897 0.9283422942299197
0.7515464348317705 InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-24(35)28-29(38-19(5)33)26(37-18(4)32)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3 1044.0;1492.0;1392.0;1392.0;1539.0;1056.0;1056.0;1056.0;1044.0;1492.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;126.0652:[C]([C][C]OC([C])=O)[C][C];140.0793:[C]([C][C]OC([C])=O)[C]([C])[C];141.0523:C([C])(=O)O[C][C][C]([C]=[C])[O];155.0683:[C][C][C]([C]OC([C])=O)O[C][C];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C][C]([C]([C][O])[C]1[C])OC([C])=O;199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)O[C]=O;271.1522:[C]1[C][C]([C]([C]C1([C])[C][C]([C])[O])OC([C])=O)OC([C])=O;419.2818:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C][C][C]C34[C])OC([C])=O)[O])[C]12)[O];449.2469:[C]1[C][C]([C][C][O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C]([C][C]C34[C])OC([C])=O)OC([C])=O)[O])[C]12)[O] 534.35565394 CNP0430518 C31H50O7 95.0847:[C7H11]+;126.0652:[C7H11O2-H]+;140.0793:[C8H12O2]+;141.0523:[C7H8O3]+H+;155.0683:[C8H12O3-H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA JUIWOPVQYVJTHL 229.17854425913663 95.0847_212.8;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0430518 0.896874948513598
0.7459159766023707 InChI=1S/C31H50O7/c1-17(2)7-10-26-30(6,35)27-25(37-19(4)33)16-24-22-9-8-20-15-21(36-18(3)32)11-13-29(20,5)23(22)12-14-31(24,27)28(34)38-26/h17,20-28,34-35H,7-16H2,1-6H3 1056.0;1492.0;1144.0;1044.0;1492.0;1504.0;1392.0;1404.0;1044.0;1144.0;708.0;696.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:C([C])(=O)O[C][C][C][C][C];126.0652:C([C])(=O)O[C]([C])[C][C][C];140.0793:[C]1[C][C]([C][C][C]1[C])O[C]=O;155.0683:C([C])(=O)O[C]([C][C])[C][C]([C])[O];170.0912:C([C])(=O)O[C]1[C][C]C([C])([C]1)[C][O];183.0999:C([C])(=O)O[C]1[C][C][C]([C])[C]1[C]([C])[O];199.0927:[C]([C])C1([C][C][C]([C]1)OC([C])=O)[C]([O])[O];227.0891:C([C])(=O)O[C]1[C][C][C]2[C]1C([C])([C]O[C]2[O])[O];271.1522:[C]([C])C12[C][C][C]([C]2C([C])([C]([C])O[C]1[O])[O])OC([C])=O;419.2818:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C45[C]([C][C]([C]5C([C])([C]([C])O[C]4[O])[O])OC([C])=O)[C]13;449.2469:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C45[C]([C][C]([C]5C([C])([C]O[C]4[O])[O])OC([C])=O)[C]13)O[C]=O 534.3556539399999 CNP0435122 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H10O2-H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H11O2]+H+;155.0683:[C8H12O3-H]+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;199.0927:[C10H14O4]+H+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA VUNFUJDOKARYSS 227.46157753463268 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0435122 0.7061121201420357
0.7367830796018666 InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38) 1492.0;1392.0;1392.0;1056.0;1392.0;1044.0;1504.0;2120.0;1656.0;1504.0;696.0 2 125.0577:[C]1([C][O])[C]([C])[C]O[C]1[C];126.0652:[C]1([C][O])[C]([C])[C]O[C]1[C];140.0793:[C]([C])([C]1[C]([C])[C]O[C]1[C])[O];141.0523:[c]1[c][c][c]c([c]1)[C]=N[C][C]=[C];199.0927:[c]1[c][c][c]c([c]1)C(=N[C]([C]=[C])[C]([C])[C])[O];227.0891:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C][C]3[C][C]2[C]O3)[O];271.1522:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C][C]([C])[C]([C]([C])[O])[C]2[C])[O];315.1772:[c]([c])[c]C(=N[C]1[C]=[C]C23[C]C(=[C][C])[C][C][C]([C]3C1([C])[C]O2)[O])[O];409.2187:[c]([c])[c]c([c][c])C(=N[C]1[C]=[C]C23[C]C(=[C])[C]([C][C]([C]3C1([C])[C]O2)[O])[C]([C])[C][C][O])[O];419.2818:[c]1[c][c][c]c([c]1)C(=N[C][C]=[C][C][C]C2=[C][C]C3([C])[C]([C]([C])N([C])[C])[C]([C]C3([C])[C]2)[O])[O];449.2469:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C]C34[C]C5=[C][C][C]([C])C([C])([C][C][O])[C]5[C][C]([C]4C2([C])[C]O3)[O])[O] 534.345757952 CNP0255349 C33H46N2O4 125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H12O2]+;141.0523:[C10H7N]+;199.0927:[C13H13NO]+;227.0891:[C14H12NO2]+H+;271.1522:[C17H19NO2+H]+H+;315.1772:[C19H22NO3+2H]+H+;409.2187:[C25H30NO4]+H+;419.2818:[C27H36N2O2-H]+;449.2469:[C28H35NO4]+ UHFFFAOYSA FBMFMDSVTBIJPB 224.6765679298533 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;199.0927_321.4;227.0891_186.8;271.1522_403.9;315.1772_199.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0255349 0.6383822413902638
0.7174724657657855 InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-26(37-18(4)32)28-29(38-19(5)33)24(35)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3 1044.0;1256.0;1156.0;1492.0;1392.0;1044.0;696.0;1056.0;1056.0;1044.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0652:[C]1[C][C]([C]([C][C]1[C])[O])[O];140.0793:[C]([C])[C][C]=[C][C]OC([C])=O;141.0523:C([C])(=O)O[C][C]=[C][C][C][O];155.0683:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C]([C]([C]([C])[C]1[C])OC([C])=O)[O];199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C]O[C]=O)[C]1[C])OC([C])=O)[O];419.2818:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C]([C]3C(=[C][C][C]4[C]([C]([C][C]C34[C])[O])OC([C])=O)[C]12)[O];449.2469:[C]1[C][C]([C][C][O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C]([C][C]C34[C])[O])OC([C])=O)OC([C])=O)[C]12)[O] 534.3556539399999 CNP0415626 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H10O2+H]+H+;141.0523:[C7H8O3]+H+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA NOWCAXXOVHJADO 218.78793861489413 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0415626 0.9316591526553054
0.6872539762017636 InChI=1S/C31H50O7/c1-6-7-19-17(2)26(38-24(19)16-32)27(35)30(5,36)25-10-13-31(37)21-15-23(34)22-14-18(33)8-11-28(22,3)20(21)9-12-29(25,31)4/h15,17-20,22,24-27,32-33,35-37H,6-14,16H2,1-5H3 1056.0;1044.0;896.0;696.0;896.0;1244.0;1244.0;1492.0;708.0;796.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0652:[C]1([C])[C]([C])[C]([C][O])O[C]1;140.0793:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];170.0912:[C]([C])[C]1[C]([C])[C]([C][O])O[C]1[C][O];183.0999:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];199.0927:[C]1([C])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];271.1522:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]([C][C])O[C][C][O])[O])[O];419.2818:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C][C][C])[O])[O])C12[C])=O)[O];449.2469:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])C12[C])=O)[O] 534.3556539399999 CNP0249930 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H9O2]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H12O2]+;170.0912:[C9H16O3-2H]+;183.0999:[C10H17O3-2H]+;199.0927:[C10H17O4-2H]+;271.1522:[C14H24O5-H]+;419.2818:[C25H38O5]+H+;449.2469:[C25H38O7-H]+ UHFFFAOYSA QLIFXQCHXYLDMO 209.5730330188844 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;170.0912_999.0;183.0999_477.8;199.0927_321.4;271.1522_403.9;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0249930 0.8641240914657395
0.6753824216685946 InChI=1S/C31H50O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)31(37,25(35)38-9)24(34)30(22,23)8/h14,19-24,33-34,36-37H,10-13,15-16H2,1-9H3 1044.0;796.0;696.0;448.0;1156.0;1156.0;1056.0;796.0;1392.0;708.0;1244.0 2 95.0847:[C]1[C][C][C]([C])[C]1[C];125.0577:[C]([C])=[C]C([C][C]([C])[O])=O;126.0652:[C]([C])=[C]C([C][C]([C])[O])=O;140.0793:C([C])([C])=[C]C([C][C]([C])[O])=O;141.0523:[C]([C])([C])C([C])(C(=O)O[C])[O];170.0912:C1([C])([C])[C][C]([C])[C](C1([C]=O)[O])[O];183.0999:[C]1([C])C([C])([C])C([C]([C]1[C])[O])([C]=O)[O];199.0927:C1([C])([C])[C][C]([C])[C](C1(C(=O)O[C])[O])[O];271.1522:[C]([C])([C]C1([C])[C]([C])C([C])([C])C([C]1[O])(C(=O)O[C])[O])[O];419.2818:[C]1[C][C]([C]2[C][C]([C]3C([C])([C][C][C]4C([C])([C])C([C](C43[C])[O])([C]=O)[O])C12[C])[O])C([C])([C])[O];449.2469:[C]1[C][C]2C([C])([C])C([C](C2([C])[C]3[C]([C][C]([C]C([C])([C][C]=O)[O])[C]([C])C13[C])[O])[O])(C(=O)O[C])[O] 534.3556539399999 CNP0343430 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H13O2-H]+;141.0523:[C7H10O3-H]+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;199.0927:[C10H16O4-H]+;271.1522:[C14H23O5]+;419.2818:[C25H39O5]+;449.2469:[C25H39O7-2H]+ UHFFFAOYSA FTBVGAOMLLIHDV 205.9528899912435 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;170.0912_999.0;183.0999_477.8;199.0927_321.4;271.1522_403.9;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0343430 0.7523530488521876
0.5971448735602791 InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3 1392.0;1592.0;1492.0;1492.0;1144.0;1044.0;1044.0;1244.0;1044.0;796.0 2 95.0847:[C](=[C])[C][C][C]([C])[C];126.0652:[C]([C][C]([C])[C][C])([C][O])[O];140.0793:[C]([C][C]([C])[C])[C]C(=O)O[C];141.0523:[C]([C])(C([C])([C])C(=O)O[C])[O];155.0683:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];170.0912:[C]1([C][C]([C])[C]([C])[C]([C][O])[C]1[O])[O];183.0999:[C]1[C][C]([C])[C][C]C1([C][O])C(=O)O[C];199.0927:[C][C][C]1[C][C][C]([C](C1([C][O])[C][O])[O])[O];419.2818:[C]1[C]=C2[C]([C])[C]([C])[C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C][O])[C][O])[O])[O])[C]13)[O];449.2469:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C][O])[C][O])[O])[O])[C]13)[O])C(=O)O[C] 534.3556539399999 CNP0106678 C31H50O7 95.0847:[C7H10]+H+;126.0652:[C7H12O2-2H]+;140.0793:[C8H13O2-H]+;141.0523:[C7H10O3-H]+;155.0683:[C8H12O3-H]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H39O5]+;449.2469:[C25H38O7-H]+ UHFFFAOYSA HPKJCCRTIBWLDB 182.09492652970232 95.0847_212.8;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0106678 0.7302032018271378
0.593774765547282 InChI=1S/C31H50O7/c1-25(2)10-12-31(24(37)38)13-11-28(5)20(30(31,7)23(25)36)9-8-19-26(3)14-18(34)22(35)27(4,16-32)21(26)17(33)15-29(19,28)6/h9,17-19,21-23,32-36H,8,10-16H2,1-7H3,(H,37,38) 1392.0;1492.0;1392.0;1044.0;1492.0;1244.0;1044.0;796.0;1244.0;1044.0;1044.0 2 95.0847:[C]([C])=[C][C]([C])[C][C];125.0577:[C]([C][C][C])[C]([C])C(=O)[O];126.0652:[C]([C][C][C])[C]([C])C(=O)[O];140.0793:[C]1([C][C]([C])[C][C]([C])[C]1[O])[O];141.0523:[C]([C])[C](C(=O)[O])[C]([C])[C][O];155.0683:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];170.0912:[C]1[C][C]([C])[C]([C]([C])[C]1C(=O)[O])[O];183.0999:[C]1[C]C([C])([C])[C]([C]([C])[C]1C(=O)[O])[O];199.0927:[C]([C])([C]1[C][C][C]([C](C1([C])[C][O])[O])[O])[O];419.2818:[C]=1[C][C]2C3([C])[C][C]([C](C([C])([C][O])[C]3[C]([C]C2([C])C4([C])[C][C][C]C([C])(C14)[C][O])[O])[O])[O];449.2469:[C]=1[C][C]2[C]3[C][C]([C](C([C])([C][O])[C]3[C]([C]C2([C])C4([C])[C][C][C](C(=O)[O])C([C])(C14)[C][O])[O])[O])[O] 534.3556539399999 CNP0183916 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H11O2]+H+;141.0523:[C7H10O3-H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H38O5]+H+;449.2469:[C25H37O7]+ UHFFFAOYSA DILNVTMMBUYGSA 181.06723693845623 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0183916 0.6905482685785006
0.5808340796443461 InChI=1S/C31H50O7/c1-17(18(2)27(4,5)36)26(37-19(3)33)29(7)31(38-29)25(35)15-24-22-9-8-20-14-21(34)10-12-28(20,6)23(22)11-13-30(24,31)16-32/h17-18,20,22-26,32,35-36H,8-16H2,1-7H3 908.0;1256.0;896.0;1404.0;1256.0;1044.0;896.0;1044.0;1044.0;1044.0;796.0;1392.0;1044.0 2 95.0847:[C]([C])[C]([C])[C]([C])[C];125.0577:[C]([C])[C]([C][C])OC([C])=O;126.0652:[C]([C])([C][C])[C]OC([C])=O;140.0793:[C]([C])C1([C][O])[C][C][C]([C]1)[O];141.0523:[C]([C])[C]([C]([C])[O])OC([C])=O;155.0683:[C]([C])[C](C1([C])[C]O1)OC([C])=O;170.0912:[C]([C])([C][C]OC([C])=O)C([C])([C])[O];183.0999:[C]([C])([C][C])[C](C1([C])[C]O1)OC([C])=O;199.0927:[C]([C])[C](C1([C])[C]([C]([C])[O])O1)OC([C])=O;227.0891:C([C])(=O)O[C]C1([C])C2([C]([C][C][C]2[C][O])[O])O1;271.1522:[C]([C])([C]([C])C([C])([C])[O])[C](C1([C])[C]([C][O])O1)OC([C])=O;315.1772:[C]([C])([C]([C])C([C])([C])[O])[C](C1([C])C([C][O])([C][C][O])O1)OC([C])=O;419.2818:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C][O])[C]([C][C](C43C([C])([C]([C][C])OC([C])=O)O4)[O])[C]12 534.35565394 CNP0427736 C31H50O7 95.0847:[C7H13-2H]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H12O2]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H11O3]+;170.0912:[C9H16O3-2H]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H24O5-H]+;315.1772:[C16H27O6]+;419.2818:[C25H39O5]+ UHFFFAOYSA BWPAQQQTOBXIJE 177.12107018215534 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;315.1772_199.8;419.2818_186.8 13 15 1306 1306_CNP0427736 0.65035266077953
0.5403860039152037 InChI=1S/C31H50O7/c1-26(2,35)13-11-25-30(7,38-27(3,4)37-25)24-9-8-12-31(36)19-15-21(32)20-16-22(33)23(34)17-28(20,5)18(19)10-14-29(24,31)6/h15,18,20,22-25,33-36H,8-14,16-17H2,1-7H3 1244.0;896.0;896.0;1044.0;796.0;960.0;1392.0;708.0;1516.0 2 125.0577:C1([C])([C])O[C]C([C])([C])O1;126.0652:[C]1([C])[C]([C])OC([C])([C])O1;140.0793:[C][C][C]1[C]([C])OC([C])([C])O1;141.0523:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0683:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0912:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;183.0999:[C]([C])C1([C])[C][C]([C]([C][C]1[C]=O)[O])[O];419.2818:[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C2([C])[C]1[C]([C])O[C]([C])[C])[O])[O])=O)[O];449.2469:[C]([C][C](C([C])([C]C1([C])[C][C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]1[O])[O])[O])C([C])([C])[O] 534.3556539399999 CNP0088997 C31H50O7 125.0577:[C7H11O2-2H]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H14O2-2H]+;141.0523:[C7H9O3]+;155.0683:[C8H12O3-H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H15O3]+;419.2818:[C25H38O5]+H+;449.2469:[C25H38O7-H]+ UHFFFAOYSA AIIAXBQSTFPGGN 164.78672770634657 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;419.2818_186.8;449.2469_425.7 9 15 1306 1306_CNP0088997 0.7899663811334806
0.4427293326087462 InChI=1S/C31H50O7/c1-25(2,37)13-12-21(33)31(9,38)30(8)23(35)15-27(5)20-11-10-17-18(14-19(32)24(36)26(17,3)4)29(20,7)22(34)16-28(27,30)6/h10,18-20,23-24,32,35-38H,11-16H2,1-9H3 1392.0;1244.0;1144.0;808.0;1244.0;1244.0;1144.0;1492.0;1244.0;348.0 2 95.0847:[C]([C]=[C][C]([C])[C])[C];125.0577:[C][C]C(C([C])([C][C])[O])=O;126.0652:[C][C]C(C([C])([C][C])[O])=O;140.0793:[C]([C]C([C]([C])[O])=O)[C]([C])[C];141.0523:C([C])(C([C])([C]([C])[C][O])[O])=O;155.0683:C([C])(C([C])([C]([C])[C]([C])[O])[O])=O;170.0912:[C]([C]C(C([C])([C][C])[O])=O)[C]([C])[O];183.0999:[C]([C][C]([C]([C]([C])[C])[O])[O])[C]([C])[C]=O;199.0927:[C]([C]C(C([C])([C]([C])[C][O])[O])=O)[C]([C])[O];419.2818:[C]1[C]=C2[C]([C][C]([C](C2([C])[C])[O])[O])C3([C])[C]1C4([C])[C][C](C([C])(C4([C])[C]C3=O)[C]([C])[O])[O] 534.3556539399999 CNP0279146 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H13O2-H]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H15O3-H]+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H39O5]+ UHFFFAOYSA DIELLGOYKSUKFX 135.00704579990952 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0279146 0.618537239997462
0.3956746008409494 InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36) 1492.0;1244.0;1144.0;1144.0;1044.0;696.0;796.0;1244.0;696.0 2 95.0847:[C][C][C]([C])[C]([C])[C];125.0577:[C]([C]C(=O)O[C])[C]([C])[C];126.0652:[C]([C]C(=O)O[C])[C]([C])[C];140.0793:[C]([C]C(=O)O[C])[C]([C])[C][C];155.0683:[C]1[C][C]([C][C][C]1C(=O)[O])[C][O];170.0912:[C]1[C]C([C])([C][C][C]1C(=O)[O])[C][O];183.0999:[C]1[C]C([C])([C][C]C1([C])C(=O)[O])[C][O];199.0927:[C]([C]C(=O)O[C])[C][C]([C])C([C])([C][O])[O];419.2818:[C]1[C]=C2[C]3[C]C([C])([C][C]C3([C][C]C2([C])[C]([C])[C]1[C]([C])[C][C]C(=O)O[C])C(=O)[O])[C][O] 534.3556539399999 CNP0085096 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H13O2-H]+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H38O5]+H+ UHFFFAOYSA SUUYXWGSSHWCRR 120.6580522750294 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 9 15 1306 1306_CNP0085096 0.6254514444689963
0.3889815022789974 InChI=1S/C31H50O7/c1-16(2)31(37)14-19(38-25(31)36)17(3)18-9-10-27(5)20-7-8-21-28(6,24(34)35)22(32)13-23(33)30(21)15-29(20,30)12-11-26(18,27)4/h16-23,25,32-33,36-37H,7-15H2,1-6H3,(H,34,35) 1044.0;908.0;808.0;1392.0;1244.0;1244.0;1144.0;1244.0;1392.0;708.0 2 95.0847:[C]1[C][C][C]([C])[C]1[C];125.0577:[C]([C])([C])C1([C][C]O[C]1)[O];126.0652:[C]([C])([C])C1([C][C]O[C]1)[O];140.0793:[C]([C])[C]1[C][C]1[C]([C][C][O])[O];141.0523:[C]([C])([C])[C]1[C][C]([C]([O])O1)[O];155.0683:[C]([C])([C][C])[C]1[C][C]([C]([O])O1)[O];170.0912:[C]([C])C1([C][C]([C]([C])[C])O[C]1[O])[O];183.0999:[C]([C])C1([C][C]([C]([C])[C][C])O[C]1[O])[O];199.0927:[C]1([C])C([C])([C]([C][C]([C]1[C])[O])[O])C(=O)[O];419.2818:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C][O])C3([C])[C][C]C42[C]C54[C]1C([C])([C]([C][C]5[O])[O])C(=O)[O] 534.3556539399999 CNP0290426 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H12O2]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H15O3-H]+;183.0999:[C10H17O3-2H]+;199.0927:[C10H15O4]+;419.2818:[C25H38O5]+H+ UHFFFAOYSA LJGQDTOIMKCBDQ 118.61704121580664 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0290426 0.551461550963496
0.3872879319637707 InChI=1S/C31H50O7/c1-17-15-18-23(26(4,5)35)38-31(37-18)22(17)27(6)13-14-30-16-29(30,12-11-21(32)36-8)19(25(2,3)34)9-10-20(30)28(27,7)24(31)33/h17-20,22-24,33-35H,9-16H2,1-8H3 1492.0;1044.0;1044.0;1392.0;1492.0;1044.0;1044.0;796.0;1044.0;896.0 2 95.0847:[C]([C])([C])[C][C]([C])[C];125.0577:[C]1([C])[C][C]2[C]O[C]([C]1)O2;126.0652:[C]1([C])[C][C]2[C]O[C]([C]1)O2;140.0793:[C]([C]C(=O)O[C])[C]1[C][C]1[C];141.0523:[C]1([C]O[C]([C])O1)C([C])([C])[O];155.0683:[C]1([C])[C][C]2[C]OC([C]1)([C][O])O2;170.0912:[C]1[C][C]2[C](C([C])([C])[O])O[C]([C]1)O2;183.0999:[C]1([C])[C][C]2[C](C([C])([C])[O])O[C]([C]1)O2;199.0927:[C]1[C][C]2[C](C([C])([C])[O])OC([C]1)([C][O])O2;419.2818:[C]1[C][C]C2([C][C]C(=O)O[C])[C]C32[C][C]C4([C])[C]5[C]([C])[C][C]6[C]OC5([C](C4([C])[C]13)[O])O6 534.3556539399999 CNP0120773 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H9O2]+;126.0652:[C7H9O2]+H+;140.0793:[C8H11O2]+H+;141.0523:[C7H10O3-H]+;155.0683:[C8H11O3]+;170.0912:[C9H13O3]+H+;183.0999:[C10H16O3-H]+;199.0927:[C10H15O4]+;419.2818:[C25H36O5+2H]+H+ UHFFFAOYSA JZUUWKMJMGBGBU 118.10059943462645 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0120773 0.552963132310744
0.3824169963124556 InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/p+1 1056.0;1920.0;2020.0;1044.0;1244.0;1144.0;1001.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:[C][C][C]([C])OC([c][c])=O;126.0652:[C][C][C]([C])OC([c][c])=O;140.0793:[C]1[C][C]([C][C][C]1[C])O[C]=O;170.0912:[C]1[C][C]([C][C]([C]=O)[C]1[C])O[C]=O;183.0999:[C]1[C][C]([C][C](C([C])=O)[C]1[C])O[C]=O;449.2469:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C][C]3[C]4[C][C]5[C]([C][C][C]6[C]5[C][N+][C]C6([C])[O])[C]4[C]C([C]3[C]2)=O 534.35778543609 CNP0240874 C34H48NO4+ 95.0847:[C7H11]+;125.0577:[C7H8O2]+H+;126.0652:[C7H8O2+H]+H+;140.0793:[C8H11O2]+H+;170.0912:[C9H11O3+2H]+H+;183.0999:[C10H13O3+H]+H+;449.2469:[C28H35NO4]+ UHFFFAOYSA AQGKXMYBXMXQKH 116.61524352045969 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;170.0912_999.0;183.0999_477.8;449.2469_425.7 7 15 1306 1306_CNP0240874 0.4753583372689144
0.1756810343999945 InChI=1S/C37H46N2O/c1-20-13-28-21(2)7-10-31-35(30(28)14-20)37(31,34(38)19-40)24-8-9-26-23(16-24)17-32-29(26)18-25-15-22-11-12-36(25,32)39-33-6-4-3-5-27(22)33/h3-6,8-9,11-12,19-20,22-26,28-32,34-35,39H,2,7,10,13-18,38H2,1H3 1144.0;1756.0;1392.0;696.0;696.0 2 95.0847:[C]1[C][C]([C]=[C])[C][C]1;141.0523:[c]([c])c1[C][C]=[C][C][N]c1[c][c];155.0683:[c]1[c][c]c2[C][C]=[C][C]([C])[N]c2[c]1;170.0912:[c]1[c][c]c2[C]3[C]=[C][C]([C][C]3)[N]c2[c]1;183.0999:[c]1[c][c]c2[C]3[C]=[C][C]([C]([C]3)[C])[N]c2[c]1 534.361014092 CNP0090929 C37H46N2O 95.0847:[C7H9+H]+H+;141.0523:[C10H8N-H]+;155.0683:[C11H9N]+;170.0912:[C12H11N]+H+;183.0999:[C13H13N]+ UHFFFAOYSA VPTXCIOCGUABOG 53.57263616950367 95.0847_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8 5 15 1306 1306_CNP0090929 0.3678524057691078
1.0 InChI=1S/C19H24O5/c1-12(2)9-10-23-15-7-5-13-6-8-17(21)24-18(13)14(15)11-16(20)19(3,4)22/h5-9,16,20,22H,10-11H2,1-4H3 1672.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[c]([c])[c]O[C][C]=[C][C];221.1134:[c]1[c][c]c(c([C][C][O])c1O[C][C]=C([C])[C])o;255.1547:[C]([C]=C([C])[C])Oc([c])c([C][C](C([C])([C])[O])[O])[c]o;276.0979:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C];277.1054:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C];301.0968:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C][C]=[C] 332.162373868 CNP0409813 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UZPHFSSGJMLBAY 312.1411722630824 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0409813 0.9383811258216436
0.9994534404490676 InChI=1S/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3 1784.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c][O];221.1134:[c]1[c]c([c][c])[c][c]c1O[C][C](C([C])([C])[O])[O];255.1547:[C]([C]=C([C])[C])c(c([c])O[C][C](C([C])([C])[O])[O])[c]o;276.0979:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C](C([C])([C])[O])[O];277.1054:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C](C([C])([C])[O])[O];301.0968:[C]([C]=[C])c1c([c][c]c2[c][c]c(=O)oc21)O[C][C](C([C])([C])[O])[O] 332.16237386800003 CNP0127221 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WCRIXDCUKSRGRM 311.9705685241428 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0127221 0.937789726098398
0.9971669959544334 InChI=1S/C19H24O5/c1-11(2)5-7-14-17(22)13(10-15(20)19(3,4)23)9-12-6-8-16(21)24-18(12)14/h5-6,8-9,15,20,22-23H,7,10H2,1-4H3 2396.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c]o;221.1134:[c][c]c1[c]c([C][C](C([C])([C])[O])[O])c([c][c]1)[O];255.1547:[C]([C]=C([C])[C])c(c([c][C][C](C([C])([C])[O])[O])[O])[c]o;276.0979:[c]1[c]c2[c]c([C][C](C([C])([C])[O])[O])c(c([C])c2oc1=O)[O];277.1054:[c]1[c]c2[c]c([C][C](C([C])([C])[O])[O])c(c([C])c2oc1=O)[O];301.0968:[C]([C]=[C])c1c(c([c]c2[c][c]c(=O)oc21)[C][C](C([C])([C])[O])[O])[O] 332.162373868 CNP0305264 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GQKIKZRGVFXRKJ 311.2568750592732 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0305264 0.9377599459193557
0.987246519685774 InChI=1S/C19H24O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h6-9,12H,10-11H2,1-5H3 708.0;448.0;448.0;348.0;796.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O;276.0979:[c]1[c]c([C])[c]c(c1C2([C]O[C]=O)[C]O2)OC([C]([C])[C])=O;277.1054:[c]1[c]c([C])[c]c(c1C2([C]O[C]=O)[C]O2)OC([C]([C])[C])=O;301.0968:[c]1[c]c([C])[c]c(c1C2([C]OC(C([C])=[C])=O)[C]O2)OC([C][C])=O 332.16237386800003 CNP0160249 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZGXYCHGIDNWUEN 308.1602859673657 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0160249 0.968188123982072
0.9617261455994492 InChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3 1420.0;708.0;448.0;348.0;796.0 2 107.0499:[C](=[C])C(=[C])[C][C]O[C];221.1134:[C]([C]=C([C])[C])[C]1C2=[C]O[C][C][C]2[C]C(=O)O1;276.0979:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C])C2=[C]O[C]1OC([C])=O;277.1054:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C])C2=[C]O[C]1OC([C])=O;301.0968:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C][C]=[C])C2=[C]O[C]1OC([C])=O 332.16237386800003 CNP0107601 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VJHRYODKPASJPU 300.19432648346793 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0107601 0.9700150822980547
0.961514458262581 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-17-7-6-15(19(21)23-5)12-18(17)22-4/h6-7,10-12H,8-9H2,1-5H3 708.0;896.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c][c][c]c(c1O[C][C]C([C])=[C][C]=O)O[C];276.0979:[c]1[c]c([c]c(c1O[C][C]C([C])=[C][C]=O)O[C])C(=O)O[C];277.1054:[c]1[c]c([c]c(c1O[C][C]C([C])=[C][C]=O)O[C])C(=O)O[C];301.0968:[c]1[c]c([c]c(c1O[C][C]C([C])=[C]C([C]=[C])=O)O[C])C(=O)O[C] 332.162373868 CNP0131680 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SEGGYFXFABDPTI 300.12825014998464 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0131680 0.92737134942829
0.961514458262581 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-17-7-6-15(19(21)23-5)12-18(17)22-4/h6-8,10,12H,9,11H2,1-5H3 708.0;896.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c][c][c]c(c1O[C][C]=C([C])[C][C]=O)O[C];276.0979:[c]1[c]c([c]c(c1O[C][C]=C([C])[C][C]=O)O[C])C(=O)O[C];277.1054:[c]1[c]c([c]c(c1O[C][C]=C([C])[C][C]=O)O[C])C(=O)O[C];301.0968:[c]1[c]c([c]c(c1O[C][C]=C([C])[C]C([C]=[C])=O)O[C])C(=O)O[C] 332.162373868 CNP0138500 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UYJJBSCMLVMHNL 300.12825014998464 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138500 0.9271933414982998
0.9610979608855216 InChI=1S/C19H24O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h6-9,12H,10-11H2,1-5H3 708.0;908.0;448.0;348.0;796.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[c]1[c]c([C])[c][c]c1C2([C]OC([C][C])=O)[C]O2;276.0979:[c]1[c]c([C])[c]c(c1C2([C]OC([C]([C])[C])=O)[C]O2)O[C]=O;277.1054:[c]1[c]c([C])[c]c(c1C2([C]OC([C]([C])[C])=O)[C]O2)O[C]=O;301.0968:[c]1[c]c([C])[c]c(c1C2([C]OC([C][C])=O)[C]O2)OC(C([C])=[C])=O 332.16237386800003 CNP0304547 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VCVMMEZVZPFGOV 299.99824417046483 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0304547 0.9442151287026032
0.9599272668777008 InChI=1S/C19H24O5/c1-10(2)9-22-15-8-19(5)16(20)7-13(24-19)11(3)6-14-17(15)12(4)18(21)23-14/h6-7,10,14-15,17H,4,8-9H2,1-3,5H3 1416.0;796.0;1868.0;360.0;460.0;796.0 2 107.0499:C([C])(=[C][C])[C]=[C][C]=O;221.1134:[C]([C])([C])[C]O[C][C]1C(=[C])C(=O)O[C]1[C]=[C][C];255.1547:[C]([C])([C])[C]O[C]([C][C]([C])[O])[C]1C(=[C])C(=O)O[C]1[C];276.0979:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];277.1054:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];301.0968:[C][C]O[C]1[C]C2([C])C([C]=C(C([C])=[C][C]3[C]1C(=[C])C(=O)O3)O2)=O 332.16237386800003 CNP0323500 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WXLQAQJAQMBQGO 299.6328223705023 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0323500 0.9770801388873394
0.9519059224381856 InChI=1S/C19H24O5/c1-13(2)5-8-16-12-15(7-10-18(21)23-4)6-9-17(16)24-19(22)11-14(3)20/h5-7,9-10,12,14,20H,8,11H2,1-4H3 1784.0;896.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c][O];221.1134:[c]1[c]c([C]=[C])[c]c([C])c1OC([C][C]([C])[O])=O;276.0979:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([C])c1OC([C][C]([C])[O])=O;277.1054:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([C])c1OC([C][C]([C])[O])=O;301.0968:[C]([C]=[C])c1[c]c([c][c]c1OC([C][C]([C])[O])=O)[C]=[C]C(=O)O[C] 332.16237386800003 CNP0306252 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GFMRQLQKMGDZBA 297.12903051402606 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0306252 0.953156969354781
0.9515065943130888 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-8,10,12H,9,11H2,1-5H3 808.0;1191.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c]c([c]c(c1O[C])O[C])[C]O[C][C]=[C][C];276.0979:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C][C]=O;277.1054:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C][C]=O;301.0968:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C]C([C]=[C])=O 332.162373868 CNP0403625 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SCMSOXISMWKAIZ 297.0043837649407 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0403625 0.9278458510395801
0.9509414353362772 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3 796.0;1224.0;448.0;348.0;796.0 2 107.0499:[C]([C])=[C]C([C]=[C][C])=O;221.1134:[C]([C]C([C])=[C]C([C]=C([C])[C])=O)OC([c][c])=O;276.0979:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C][C]=O;277.1054:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C][C]=O;301.0968:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C]C([C]=[C])=O 332.162373868 CNP0408885 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BJMCAZDQBKCTQW 296.82797437940377 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0408885 0.9294759152593816
0.9473770564198052 InChI=1S/C19H24O5/c1-12(2)4-6-14-10-15(7-9-17(21)22)19(24)16(18(14)23)8-5-13(3)11-20/h4-5,7,9-10,20,23-24H,6,8,11H2,1-3H3,(H,21,22) 1672.0;1060.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])c([c])[c][O];221.1134:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C])c1[O])[O];276.0979:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C]=[C]C(=O)[O])c1[O])[O];277.1054:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C]=[C]C(=O)[O])c1[O])[O];301.0968:[C]([C]=[C])c1[c]c([C]=[C]C(=O)[O])c(c([C][C]=C([C])[C][O])c1[O])[O] 332.16237386800003 CNP0164642 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJEOUEJSKJJZGU 295.7153849660264 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0164642 0.956505071287187
0.9447127778660132 InChI=1S/C19H24O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,13,20-21H,6,8,10H2,1-4H3 1772.0;1144.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])[c][c]O[C];221.1134:[C]([C]=C([C])[C][C][O])c1c([c][c][c]c1[O])O[C];276.0979:[C]([C]=C([C])[C][C][O])c1c([c]c2c([C]OC2=O)c1[O])O[C];277.1054:[C]([C]=C([C])[C][C][O])c1c([c]c2c([C]OC2=O)c1[O])O[C];301.0968:[C]([C]=C([C])[C][C]([C]=[C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C] 332.162373868 CNP0165581 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IEEOEOCAXCAZFD 294.8837539350104 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0165581 0.9183459328859119
0.9442831578273646 InChI=1S/C19H24O5/c1-11(2)7-6-8-12(3)9-10-14-16(21)15(13(4)20)17(22)18(23)19(14)24-5/h7,9,22H,6,8,10H2,1-5H3 1244.0;1308.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])[C]=[C]O[C];221.1134:[C]([C])C([C])=[C][C]C(C([C]C([C])=O)=O)=[C]O[C];276.0979:[C]([C])C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O;277.1054:[C]([C])C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O;301.0968:[C]([C][C]C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O)=[C] 332.162373868 CNP0189911 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OQXBIAZWYQYBDU 294.74965183251885 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189911 0.9230679770866145
0.9426648029994896 InChI=1S/C19H24O5/c1-5-10(2)18(22)24-17-14-11(3)9-23-16(14)15(21)12-7-6-8-13(20)19(12,17)4/h5,9,12-13,17,20H,6-8H2,1-4H3 696.0;448.0;348.0;796.0 2 221.1134:[C]1[C][C][C]([C]([C])[C]1C(c2[c]c([C])[c]o2)=O)[O];276.0979:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2O[C]=O)=O)[O];277.1054:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2O[C]=O)=O)[O];301.0968:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2OC([C]=[C])=O)=O)[O] 332.16237386800003 CNP0243657 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RHWFWNVZBUNMDN 294.2444966594084 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0243657 0.9385361202029606
0.9420787825472332 InChI=1S/C19H24O5/c1-11(2)5-6-13-16(21)12(7-9-19(3,4)23)17(22)15-14(20)8-10-24-18(13)15/h5,8,10,21-23H,6-7,9H2,1-4H3 2396.0;1156.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c]o;221.1134:[C]([C]=C([C])[C])c1c(c([C][C])c([c]c1o)[O])[O];276.0979:[C]([C]c1c(c([C])c2c(c([c][c]o2)=O)c1[O])[O])C([C])([C])[O];277.1054:[C]([C]c1c(c([C])c2c(c([c][c]o2)=O)c1[O])[O])C([C])([C])[O];301.0968:[C]([C]=[C])c1c(c([C][C]C([C])([C])[O])c(c2c([c][c]oc12)=O)[O])[O] 332.162373868 CNP0414089 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WORZAOROCNGKIN 294.06157554847084 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0414089 0.9117571989551659
0.933825827210246 InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,12-13,19H,10-11H2,1-5H3 908.0;448.0;348.0;796.0 2 221.1134:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C])OC([C])=O;276.0979:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O;277.1054:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O;301.0968:[C](C#CC([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O)=[C] 332.16237386800003 CNP0311866 C19H24O5 221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BCMBHUXTOJVBDQ 291.4854883949488 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0311866 0.9212279396149278
0.933825827210246 InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,10,13H2,1-5H3 908.0;448.0;348.0;796.0 2 221.1134:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C])OC([C])=O;276.0979:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O;277.1054:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O;301.0968:[C](C#CC([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O)=[C] 332.16237386800003 CNP0320121 C19H24O5 221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNJRJRLDPRAASN 291.4854883949488 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0320121 0.9411108133023875
0.8979998715870254 InChI=1S/C19H24O5/c1-4-6-7-8-12-9-15(22)24-19-16(12)13(20)10-14(21)17(19)18(23)11(3)5-2/h9-11,20-21H,4-8H2,1-3H3 1256.0;1156.0;348.0;448.0;796.0 2 107.0499:[C]([C])[C][C][c][c]c=O;221.1134:[C]([C])[C][C][C]c([c])c1c([c]c([c]c1o)[O])[O];276.0979:[C]([C])[C]([C])C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;277.1054:[C]([C])[C]([C])C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;301.0968:[C]([C])[C][C]c1[c]c(=O)oc2c1c([c]c(c2C([C]([C])[C])=O)[O])[O] 332.162373868 CNP0229184 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DCXAKCWKFHIXOT 280.3027326092716 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0229184 0.8897918110926272
0.8979998715870254 InChI=1S/C19H24O5/c1-4-5-6-7-12-9-16(23)24-19-17(12)14(21)10-15(22)18(19)13(20)8-11(2)3/h9-11,21-22H,4-8H2,1-3H3 1256.0;1156.0;348.0;448.0;796.0 2 107.0499:[C]([C])[C][C][c][c]c=O;221.1134:[C]([C])[C][C][C]c([c])c1c([c]c([c]c1o)[O])[O];276.0979:[C]([C])([C])[C]C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;277.1054:[C]([C])([C])[C]C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;301.0968:[C]([C])[C][C]c1[c]c(=O)oc2c1c([c]c(c2C([C][C][C])=O)[O])[O] 332.162373868 CNP0297441 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OESKKCPWXBEVOI 280.3027326092716 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0297441 0.8897918110926272
0.8935783771048156 InChI=1S/C19H24O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18,21H,8-9,11-13H2,1-3H3 1168.0;348.0;448.0;796.0 2 255.1547:[C]([C][C][C]1[C]([C](C(=[C])O1)OC([C][C]([C])[C])=O)[O])[C];276.0979:C([C])#CC#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])O[C]=O;277.1054:C([C])#CC#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])O[C]=O;301.0968:C(#[C])C#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])OC([C][C][C])=O 332.16237386800003 CNP0174303 C19H24O5 255.1547:[C14H21O4+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LEOZNWWIPMVKHH 278.92260213843986 255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0174303 1.0
0.892302764338184 InChI=1S/C19H24O5/c1-4-6-11-23-14-7-8-15-13(3)16(9-10-18(20)22-5-2)19(21)24-17(15)12-14/h7-8,12H,4-6,9-11H2,1-3H3 1156.0;1060.0;360.0;460.0;796.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C])[C][C]Oc1[c][c]c([c][C])c([c]1)oc=O;276.0979:[C]([C])OC([C][C]c1c([C])c2[c][c]c([c]c2oc1=O)[O])=O;277.1054:[C]([C])OC([C][C]c1c([C])c2[c][c]c([c]c2oc1=O)[O])=O;301.0968:[C]([C])[C]Oc1[c][c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2[c]1 332.162373868 CNP0208484 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ROFQNMWXRUDQNS 278.5244308741097 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0208484 0.8933460151687486
0.8916718842982979 InChI=1S/C19H24O5/c1-5-22-18(20)11-23-14-7-9-15-13(4)16(8-6-12(2)3)19(21)24-17(15)10-14/h7,9-10,12H,5-6,8,11H2,1-4H3 1156.0;1520.0;348.0;448.0;796.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C][C]([C])[C])[c]c(=O)oc1[c]c([c][c][c]1)[O];276.0979:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;277.1054:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;301.0968:[C]([C][C][C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C]C(=O)O[C] 332.16237386800003 CNP0335078 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YFYRISCJLLUEGO 278.3275072389023 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0335078 0.892056975514899
0.888560295587563 InChI=1S/C19H24O5/c1-4-11(2)5-12(3)16(22)9-19(24)8-13-6-14(20)7-15(21)18(13)17(23)10-19/h5-7,11,20-21,24H,4,8-10H2,1-3H3 1256.0;1672.0;348.0;448.0;796.0 2 107.0499:c1([c][c][c]c([c]1)[O])[C];221.1134:[C]([C])[C]=C([C])C([C]C1([C][c][c]C([C]1)=O)[O])=O;276.0979:C([C])(=[C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O;277.1054:C([C])(=[C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O;301.0968:[C]([C])[C]=C([C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O 332.16237386800003 CNP0103817 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GRIHOAYZZZXMBV 277.35625229113293 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0103817 0.903752909360864
0.8884562819166848 InChI=1S/C19H24O5/c1-3-4-5-6-7-8-15-12-16(21)19-13(10-18(22)23-2)9-14(20)11-17(19)24-15/h9,11-12,20H,3-8,10H2,1-2H3 1156.0;1672.0;348.0;448.0;808.0 2 107.0499:c1([c]c([c][c][c]1)[O])[C];221.1134:[C]([C])[C][C][C][C]c1[c]c([c]c([c][c][O])o1)=O;276.0979:[C]([C])[C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)O[C])=O;277.1054:[C]([C])[C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)O[C])=O;301.0968:[C]([C])[C][C][C][C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)[O])=O 332.16237386800003 CNP0232808 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PKXMVCSDLAZFFO 277.32378534197363 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0232808 0.8923123205962629
0.8876279504197175 InChI=1S/C19H24O5/c1-3-4-5-6-7-8-9-10-15-18(23-2)16-13(20)11-12-14(21)17(16)19(22)24-15/h7-12,15,18,20-21H,3-6H2,1-2H3 1256.0;1672.0;348.0;448.0;808.0 2 107.0499:[C]([C])[C]=[C][C]=[C][C][O];221.1134:[C]([C])[C][C]=[C][C]=[C][C]1[C]([c][c]C(=O)O1)O[C];276.0979:[C]([C])=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])O[C];277.1054:[C]([C])=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])O[C];301.0968:[C]([C])[C][C][C]=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])[O] 332.162373868 CNP0240420 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MERZFCDASXJJEF 277.06522897748783 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0240420 0.8937479055498055
0.8864933541138549 InChI=1S/C18H24N2O2S/c1-11(2)9-10-19-15(21)14-18(3,4)23-17-13-8-6-5-7-12(13)16(22)20(14)17/h5-8,11,14,17H,9-10H2,1-4H3,(H,19,21) 1473.0;2077.0;348.0;448.0;796.0 2 84.9596:[N]([C]=O)[C][S];255.1547:[C]([C][C]([C])[C])N=C([C]1C([C])([C])S[C]([c][c])[N]1)[O];276.0979:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C])[O])C([C])([C])S3)C2=O;277.1054:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C])[O])C([C])([C])S3)C2=O;301.0968:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C][C][C])[O])C([C])([C])S3)C2=O 332.155849008 CNP0384745 C18H24N2O2S 84.9596:[C2HNOS-2H]+;255.1547:[C13H20N2OS+2H]+H+;276.0979:[C14H15N2O2S]+H+;277.1054:[C14H15N2O2S+H]+H+;301.0968:[C16H18N2O2S-H]+ UHFFFAOYSA SMIURWTZFFLYHD 276.7110747565305 84.9596_141.3;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0384745 0.8852417839843769
0.8859394770384992 InChI=1S/C19H24O5/c1-11(2)23-18(21)17-12(3)24-15-8-7-13(9-14(15)17)22-10-16(20)19(4,5)6/h7-9,11H,10H2,1-6H3 1672.0;1672.0;348.0;448.0;796.0 2 107.0499:c1([C])[c]c([c])c([c])o1;221.1134:c1([C])[c]c([c][c]O[C]C(C([C])([C])[C])=O)[c]o1;276.0979:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;277.1054:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;301.0968:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C])O[C]C(C([C])([C])[C])=O 332.16237386800003 CNP0027022 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OSGLAOKZVGVMSI 276.5381869169393 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0027022 0.8883356356994094
0.871086397041622 InChI=1S/C19H24O5/c1-8(2)7-23-12-6-9(3)13-15(10(4)16(20)17(13)21)18-14(12)11(5)19(22)24-18/h8,12,14-15,18,20H,5-7H2,1-4H3 1044.0;360.0;460.0;796.0 2 221.1134:[C]([C])[C]O[C][C]C([C])=C1[C]C([C])=C(C1=O)[O];276.0979:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C([C])=C(C(C13)=O)[O])[O];277.1054:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C([C])=C(C(C13)=O)[O])[O];301.0968:[C][C]O[C]1[C]C([C])=C2[C](C([C])=C(C2=O)[O])[C]3[C]1C(=[C])C(=O)O3 332.16237386800003 CNP0206295 C19H24O5 221.1134:[C13H17O3]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HQZANFZSMKYQLR 271.90192911499673 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0206295 0.9406288552469161
0.8371034219276202 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h10,12-17,20H,1,3,5-7H2,2,4H3 1244.0;696.0;1604.0;696.0;696.0;796.0 2 107.0499:[C](=[C])[C]1[C][C]([C][C]1)[O];221.1134:[C](=[C])[C]1[C][C]([C]([C])[C]1[C]2[C]C(=[C])C(=O)O2)[O];255.1547:C(=[C])([C])C(=O)O[C]([C])[C][C]([C]1[C]([C])[C]([C][C]1)[O])[O];276.0979:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C][C]([C][C]13)[O])O[C]=O;277.1054:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C][C]([C][C]13)[O])O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]([C][C]2[C]3[C]1C(=[C])C(=O)O3)[O] 332.16237386800003 CNP0311774 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FQKDBWKMFCRELP 261.29444342592507 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0311774 0.9720827318828608
0.8359456682455026 InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3 1703.0;348.0;448.0;796.0 2 107.0499:[C](=[C]C([C])=[C])C([c])=O;276.0979:[C](=[C]C([C])=[C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O;277.1054:[C](=[C]C([C])=[C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O;301.0968:[C](=[C]C([C])=[C][C][C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O 332.162373868 CNP0405182 C19H24O5 107.0499:[C7H6O]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNGSMORVYUMUDS 260.933060834397 107.0499_182.7;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0405182 0.8653211790328768
0.8078804691181186 InChI=1S/C19H24O5/c1-6-19(5,22)10-16(21)24-18-14-9-13(12(4)20)7-8-15(14)23-17(18)11(2)3/h7-9,17-18,22H,2,6,10H2,1,3-5H3 1572.0;1156.0;2384.0;696.0;696.0;796.0 2 107.0499:[c][c]c([c][c])C([C])=O;221.1134:[C]([C])C([C])([C]C(=O)O[C]c1[c][c][c][c][c]1)[O];255.1547:[C]([C])C([C])([C]C(=O)O[C][C](C(=[C])[C])O[c][c][c])[O];276.0979:[c]1[c]c([c]c2c1O[C][C]2OC([C]C([C])([C])[O])=O)C([C])=O;277.1054:[c]1[c]c([c]c2c1O[C][C]2OC([C]C([C])([C])[O])=O)C([C])=O;301.0968:[c]1[c]c([c]c2c1O[C]([C]=[C])[C]2OC([C]C([C])([C])[O])=O)C([C])=O 332.162373868 CNP0300340 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HUHWAEWCMOXKEF 252.1727566789785 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0300340 0.8738461655926218
0.8067664192750696 InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3 1256.0;1256.0;2384.0;696.0;696.0;808.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C])[C][C]([C])OC(c1[c][c][c][c]c1O[C])=O;255.1547:[C]([C][C])[C][C][C]([C])OC([c]c([c]c([c])[O])O[C])=O;276.0979:[C]([C])=[C]C([C]c1[c]c([c]c(c1C(=O)O[C][C])O[C])[O])=O;277.1054:[C]([C])=[C]C([C]c1[c]c([c]c(c1C(=O)O[C][C])O[C])[O])=O;301.0968:[C]1[C][C][C]=[C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 332.162373868 CNP0223412 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KJSCBKPBVNGONE 251.82501585500967 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0223412 0.8685902839151314
0.8024236879927819 InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3 1256.0;1256.0;2384.0;708.0;708.0;808.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C][C])[C]([C])OC(c1[c][c][c][c]c1O[C])=O;255.1547:[C]([C])[C]C([C][C][C][C]([C])OC([c]c([c])O[C])=O)=O;276.0979:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])O[C])[O];277.1054:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])O[C])[O];301.0968:[C]=1[C][C][C]C([C][C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 332.162373868 CNP0251082 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ICQQTCYRFZNFGZ 250.4694706217328 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0251082 0.891422790032479
0.7928912738314067 InChI=1S/C19H24O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10-11,15-17H,4-6,9H2,1-3H3 1044.0;1044.0;1592.0;796.0;796.0;796.0 2 107.0499:[C]([C][C]=[C][C]=O)[C]=[C];221.1134:[C]([C][C]=C([C][C]OC([C][C])=O)[C]=O)C([C])=[C];255.1547:[C]([C])C([C])=[C][C]([C][C]([C])OC([C]([C])[C])=O)O[C]=O;276.0979:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[C]=O;277.1054:[C]([C])=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C]([C])[C])=O)[C]=O;301.0968:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])OC([C])=O)[C]=O 332.16237386800003 CNP0423415 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YWCXXASGSVDIPE 247.494011690904 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0423415 0.9172656487585883
0.7917397522575094 InChI=1S/C19H24O5/c1-9-5-6-12-15-11(7-14(21)19(12,24)8-9)18(23)16-10(17(15)22)3-2-4-13(16)20/h2-4,9,11-12,14-15,18,20-21,23-24H,5-8H2,1H3 1256.0;1056.0;2020.0;696.0;696.0;1244.0 2 107.0499:[c]1[c][c][c]c([c]1)[C][O];221.1134:[C]1[C][C]([C])[C]C2([C]1[C]([C]([C][C]2)[C][O])[C]=O)[O];255.1547:[C]1[C][C]([C])[C]C([C]1)([C]([C][C][C]([c]c([c])[O])[O])[O])[O];276.0979:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]2[O])=O)[O];277.1054:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]2[O])=O)[O];301.0968:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C][C][C])[O])[O])[C]2[O])=O)[O] 332.16237386800003 CNP0297610 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H17O3]+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA XYBJVFHKXYSHOJ 247.13457439694145 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0297610 0.8566342615927831
0.7792189930125205 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3 1044.0;796.0;1604.0;796.0;896.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]([C])C1=O;221.1134:[C]1=[C][C]([C][C])C([C])(C1=O)[C]OC([C]([C])[C])=O;255.1547:[C]([C])([C])C(=O)O[C]1[C][C]([C][C]([C])[C]C1([C])[C]=O)[O];276.0979:[C]1=[C][C]2[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;277.1054:[C]1=[C][C]2[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;301.0968:[C]1=[C][C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)OC([C])=O 332.16237386800003 CNP0290160 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SKAOENNHESXSCC 243.2263299285868 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0290160 0.9211269559789822
0.7752391989664754 InChI=1S/C19H24O5/c1-4-11-5-8-19(24)12(9-11)13(20)10-14-17(2,16(22)23)7-6-15(21)18(14,19)3/h4,9-11,15,21,24H,1,5-8H2,2-3H3,(H,22,23) 1392.0;1144.0;1392.0;1144.0;796.0;796.0 2 107.0499:[C](=[C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C][C]=C2C([C]=[C]C([C])([C]([C])[O])C12[O])=O;255.1547:[C](=[C])[C][C][C][C]([C]([C])[C]([C][C][C]([C])C(=O)[O])[O])[O];276.0979:[C]1[C][C](C2([C])C(=[C]C(C(=[C][C])[C]2[O])=O)C1([C])C(=O)[O])[O];277.1054:[C]1[C][C](C2([C])C(=[C]C(C(=[C])C2([C])[O])=O)C1([C])C(=O)[O])[O];301.0968:[C](=[C])[C]1[C][C]C2(C(=[C]1)C([C]=C3[C]([C][C][C]([C]32)[O])C(=O)[O])=O)[O] 332.162373868 CNP0427920 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H22O4]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA CHLJNZOUECQLLK 241.98407234968863 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0427920 0.8572284221188656
0.7736969121808019 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3 1044.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]([C])C1=O;221.1134:[C]1=[C][C]([C][C])C([C])(C1=O)[C]OC(C(=[C])[C])=O;276.0979:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;277.1054:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;301.0968:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)OC([C]=[C])=O 332.16237386800003 CNP0267358 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NZESEVTYUVXOTC 241.50266114444264 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0267358 0.9213433444669497
0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-16(21)23-14-8-15-19(10-22-15)18(14,4)17(3)9-12(20)11(2)7-13(17)24-19/h5-7,13-15H,8-10H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]C1=O;221.1134:C1([C])=[C][C]2C([C])([C]C1=O)[C]([C])C3([C]O[C]3)O2;276.0979:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C]4C3([C]O4)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C]4C3([C]O4)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O2)C1([C])C4([C])[C]C([C]=[C][C]4O3)=O 332.16237386800003 CNP0119540 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GUTBYIDIQSFHLV 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0119540 0.9368011442382941
0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]2[C]1O2;221.1134:C1([C])=[C][C]2C([C])([C]3[C]1O3)[C]([C])C4([C]O4)[C]O2;276.0979:[C]1=[C][C]2C([C])([C]3[C]1O3)C4([C])[C]([C][C](C54[C]O5)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]3[C]1O3)C4([C])[C]([C][C](C54[C]O5)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O3)C1([C])C4([C])[C]([C]=[C][C]5[C]4O5)O2 332.162373868 CNP0134469 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LAQCZBYXNRANFU 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0134469 0.9491609405942683
0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]C1=O;221.1134:C1([C])=[C][C]2C([C])([C]C1=O)[C]([C])C3([C]O3)[C]O2;276.0979:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C](C43[C]O4)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C](C43[C]O4)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O3)C1([C])C4([C])[C]C([C]=[C][C]4O2)=O 332.16237386800003 CNP0195793 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJWZOKOFCBPNAG 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0195793 0.9403716350472983
0.7726342741363549 InChI=1S/C19H24O5/c1-9(2)17(21)23-12-6-14-19(24-14)7-13-15(10(3)8-22-13)16(20)18(19,5)11(12)4/h8,11-12,14,16,20H,1,6-7H2,2-5H3 1156.0;696.0;696.0;696.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:c1([C])[c]oc2[C]C3([C]O3)C([C])([C][C])[C](c12)[O];276.0979:[c]1[c]oc2[C]C34[C]([C][C]([C]([C])C3([C])[C](c12)[O])O[C]=O)O4;277.1054:[c]1[c]oc2[C]C34[C]([C][C]([C]([C])C3([C])[C](c12)[O])O[C]=O)O4;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])[C]1[C])[O])O2 332.16237386800003 CNP0192739 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KSNCKXYSCFUFDL 241.1709680595576 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0192739 0.8676784464469975
0.7726342741363549 InChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h7,9,13,16,18,22H,1,4-6,8,10H2,2-3H3 1156.0;696.0;696.0;696.0;796.0 2 107.0499:C([C])([C])=[C]C([C][C])=O;221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;277.1054:[C]1[C][C][C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;301.0968:[C]1[C][C]([C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O)[C]=[C] 332.162373868 CNP0357706 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NKBOMIIKMNCYIQ 241.1709680595576 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0357706 0.8843755245443831
0.7719001450872627 InChI=1S/C19H24O5/c1-10(2)17(20)23-14-9-19(5)15(24-19)7-6-11(3)8-13-16(14)12(4)18(21)22-13/h8,13-16H,1,4,6-7,9H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]=[C])[C]1[C]([C])O1;221.1134:[C]([C]C([C])=[C][C]1[C]C(=[C])C(=O)O1)[C]2[C]([C])O2;276.0979:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)O[C]=O;277.1054:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)O[C]=O;301.0968:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)OC([C]=[C])=O 332.16237386800003 CNP0005144 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ABOJQASBAANMJR 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0005144 0.9234820669683318
0.7719001450872627 InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C][C][C]([C][C]=O)[C]=[C];221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O;277.1054:[C]1[C][C][C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O;301.0968:[C]1[C][C]([C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O)[C]=[C] 332.162373868 CNP0145623 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FDEJGIMXMYCYBJ 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0145623 0.9087794484559345
0.7719001450872627 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-19(5,22)12-7-6-10(3)14(12)16-15(13)11(4)18(21)24-16/h6,12-16,22H,1,4,7-8H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1[C]=[C][C][C]1[C]([C])[O];221.1134:[C]1[C]=C([C])[C]([C]1[C]([C])[O])[C]2[C]C(=[C])C(=O)O2;276.0979:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O)[O];277.1054:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O)[O];301.0968:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)OC([C]=[C])=O)[O] 332.16237386800003 CNP0178557 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UPDPHQRQFSASPS 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178557 0.9283690585098204
0.7719001450872627 InChI=1S/C19H24O5/c1-10(2)17(20)22-13-9-11(3)7-6-8-19(5)16(24-19)15-14(13)12(4)18(21)23-15/h7,13-16H,1,4,6,8-9H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]C1([C])[C]O1)=[C];221.1134:[C]([C][C]C1([C])[C]([C]2[C]C(=[C])C(=O)O2)O1)=[C][C];276.0979:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)O[C]=O)O2;277.1054:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)O[C]=O)O2;301.0968:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)OC([C]=[C])=O)O2 332.16237386800003 CNP0235781 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NBDSDQCMJHKFSE 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0235781 0.9525570748700333
0.7719001450872627 InChI=1S/C19H24O5/c1-11(2)18(21)23-15-8-12(3)6-5-7-14(10-20)9-16-17(15)13(4)19(22)24-16/h6,9,15-17,20H,1,4-5,7-8,10H2,2-3H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]C(=[C])[C][O])=[C];221.1134:[C]([C][C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C][O])=[C][C];276.0979:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)O[C]=O)[C][O];277.1054:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)O[C]=O)[C][O];301.0968:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C]=[C])=O)[C][O] 332.162373868 CNP0244074 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HMWGYLUJHPBFQV 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0244074 0.905744292165983
0.770873597471542 InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3 1256.0;696.0;696.0;696.0;808.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C])[C][C]C([C]c1[c]c([c]c([c]1)[O])O[C])=O;276.0979:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])O[C])=O;277.1054:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])O[C])=O;301.0968:[C]=1[C][C][C][C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 332.162373868 CNP0216935 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WPFPHTQEYJIBCM 240.62138838142664 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0216935 0.8423739219744422
0.7708197902379966 InChI=1S/C15H20N6O3/c1-21-9-10(18-13(22)3-6-23-2)7-12(21)15-19-14(20-24-15)11-8-16-4-5-17-11/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,18,22) 1320.0;708.0;448.0;1113.0;1213.0;765.0 2 107.0499:[c]1[c]n[c]c(-[c][n])n1;221.1134:[C][C]C(=N[C]1[C][C](c2n[c]no2)N([C])[C]1)[O];255.1547:[C]([C]C(=N[C]1[C][C](c2n[c]no2)N([C])[C]1)[O])O[C];276.0979:[c]1[c]n[c]c(-c2nc([C][C][C]N=C([C][C][O])[O])on2)n1;277.1054:[c]1[c]n[c]c(-c2nc([C][C][C]N=C([C][C][O])[O])on2)n1;301.0968:[c]1[c]n[c]c(-c2nc([C]3[C][C]([C][N]3)N=C([C][C][O])[O])on2)n1 332.1596885 CNP0013248 C15H20N6O3 107.0499:[C5H3N3+H]+H+;221.1134:[C10H13N4O2]+;255.1547:[C11H17N4O3+H]+H+;276.0979:[C12H12N5O3+H]+H+;277.1054:[C12H12N5O3+2H]+H+;301.0968:[C13H14N6O3-H]+ UHFFFAOYSA MENXPTJXUYFDRD 240.6045929284716 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0013248 0.824921266425465
0.7707647943226585 InChI=1S/C19H24O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,11-16H,3-4,6-7H2,1-2,5H3 1044.0;1044.0;1604.0;796.0;896.0;796.0 2 107.0499:[C](=[C])[C]1[C][C]2[C]([C]1)O2;221.1134:[C]([C])C(=O)O[C][C]C(=[C])[C]1[C][C]2C([C])([C]1)O2;255.1547:[C]([C])([C])C(=O)O[C]([C])[C][C]([C]1[C][C][C]2C1([C])O2)[O];276.0979:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4[C]3O4)O[C]=O;277.1054:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4[C]3O4)O[C]=O;301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4C3([C])O4)OC([C])=O 332.162373868 CNP0323246 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KXPNDIVVAQWMSC 240.58742643898825 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0323246 0.9393895965114359
0.7707169827222583 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h11-17,20H,1,3-4,6-7H2,2,5H3 1408.0;696.0;696.0;696.0;796.0 2 107.0499:C1(=[C])[C]([C][C]([C])[C]1)[O];221.1134:[C](=[C])[C]1[C][C](C(=[C])[C]1[C]2[C][C]([C])C(=O)O2)[O];276.0979:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;277.1054:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O] 332.16237386800003 CNP0117562 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IXOAQFFFKPCXLB 240.57250246999155 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0117562 0.9373063108029001
0.7700430097242622 InChI=1S/C19H24O5/c1-10(2)17(21)23-14-6-5-12(9-20)15-16-13(7-8-19(14,15)4)11(3)18(22)24-16/h13-14,16,20H,1,3,5-9H2,2,4H3 1516.0;696.0;696.0;696.0;796.0 2 107.0499:[C][C][C](C(=[C])[C]=O)[C];221.1134:[C]1[C][C]2C(=[C])C(=O)O[C]2C(=C([C])[C][O])[C]1[C];276.0979:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;277.1054:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;301.0968:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1OC([C]=[C])=O)C(=[C])C(=O)O3 332.162373868 CNP0173134 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DXUUYKZZAJEBSQ 240.36212774832336 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0173134 0.8985740550439416
0.7699085404852973 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-7-12-9(3)6-13(20)16-11(5)19(22)24-17(16)15(12)10(14)4/h11-17,20H,1,3-4,6-7H2,2,5H3 1539.0;696.0;696.0;696.0;796.0 2 107.0499:C(=[C])([C])[C]O[C][C]=[C];221.1134:C1(=[C])[C][C]([C]2[C]([C])C(=O)O[C]2[C]([C]=[C])[C]1)[O];276.0979:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)O[C]=O)[O];277.1054:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)O[C]=O)[O];301.0968:[C](=[C])C(=O)O[C]1[C][C]2C(=[C])[C][C]([C]3[C]C(=O)O[C]3[C]2C1=[C])[O] 332.16237386800003 CNP0185770 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNXKZMIVEDDWGE 240.32015436243955 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0185770 0.9319184827766389
0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h13-16,20H,1,4,6-8H2,2-3,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C]C(=[C])[C]([C])[C]1[O];221.1134:[C]1[C]C(=[C][C])C([C])([C]1[O])[C]OC(C(=[C])[C])=O;276.0979:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])O[C]=O;277.1054:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])O[C]=O;301.0968:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0105926 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RMPQKZFNZPUCJG 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0105926 0.9259111641525779
0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8,11-12,15-16,20H,1,6-7H2,2-5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C][C]([C])[C]2[C]1O2;221.1134:[C]1[C][C]([C])C([C])([C]OC(C(=[C])[C])=O)[C]2[C]1O2;276.0979:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2[C](C3([C]O3)[C]1[C])[O];277.1054:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2[C](C3([C]O3)[C]1[C])[O];301.0968:[C]1[C][C]([C])C2([C])[C](c3[c][c]oc3[C](C42[C]1O4)[O])OC([C]=[C])=O 332.16237386800003 CNP0138598 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MZIWZAARQUGBNS 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138598 0.8549363278925062
0.7672993799469094 InChI=1S/C19H24O5/c1-11(2)18(21)23-10-14-8-15(20)7-12(3)5-6-16-13(4)19(22)24-17(16)9-14/h7,9,15-17,20H,1,4-6,8,10H2,2-3H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:C(=[C])([C])C(=O)O[C]C([C][C]([C]=C([C])[C])[O])=[C];276.0979:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]O[C]=O)[O];277.1054:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]O[C]=O)[O];301.0968:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]OC([C]=[C])=O)[O] 332.16237386800003 CNP0159171 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FYDJCTHWCOTERF 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159171 0.8959089768609934
0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-16,20H,1,3-4,6-8H2,2,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C]C(=[C])[C][C][C]1[O];221.1134:[C]1[C]C(=[C])[C]([C]OC(C(=[C])[C])=O)[C]([C])[C]1[O];276.0979:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])O[C]=O;277.1054:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])O[C]=O;301.0968:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0159720 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QLVFBEGPYMTPBV 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159720 0.9433225880564053
0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-14,16,20H,1,4,6-8H2,2-3,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C]=[C][C]([C])[C]1[O];221.1134:[C]1[C]C([C])=C([C]OC(C(=[C])[C])=O)[C]([C])[C]1[O];276.0979:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])O[C]=O;277.1054:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])O[C]=O;301.0968:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0200857 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJFQOYCUYZGFOE 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0200857 0.9189813009421962
0.7643182823781572 InChI=1S/C19H24O5/c1-11(10-23-13(3)20)15-9-19(5)12(2)6-7-18(24-14(4)21)16(19)8-17(15)22/h8-10,12,18H,6-7H2,1-5H3 1144.0;896.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]=[C]C1=O;221.1134:[C]1[C][C]C2([C])[C]=[C]C([C]=C2[C]1OC([C])=O)=O;276.0979:C([C])(=[C]OC([C])=O)C1=[C][C]([C])C(=[C]C1=O)[C]OC([C])=O;277.1054:C([C])(=[C]OC([C])=O)C1=[C][C]([C])C(=[C]C1=O)[C]OC([C])=O;301.0968:[C]1[C][C]C2([C])[C]=C([C]=[C]OC([C])=O)C([C]=C2[C]1OC([C])=O)=O 332.162373868 CNP0231633 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VUQSDTNBGZBQBW 238.57520464362364 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0231633 0.8648146274822234
0.7605202249254895 InChI=1S/C19H24O5/c1-10(8-20)17(21)23-16-15-11(2)9-22-13(15)7-19-14(24-19)6-5-12(3)18(16,19)4/h9,12,14,16,20H,1,5-8H2,2-4H3 1056.0;1044.0;696.0;696.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:[C]1[C][C]([C])C([C])([C]OC([C]=[C])=O)C2([C])[C]1O2;276.0979:C(=[C])([C][O])C(=O)O[C]1c2c([C])[c]oc2[C]C3([C]O3)[C]1[C];277.1054:C(=[C])([C][O])C(=O)O[C]1c2c([C])[c]oc2[C]C3([C]O3)[C]1[C];301.0968:[C]1[C][C]C2([C])[C](c3[c][c]oc3[C]C42[C]1O4)OC(C(=[C])[C][O])=O 332.162373868 CNP0189323 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UPUKQPOFEXFCFD 237.38967453802545 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189323 0.8513792553862036
0.7570594004797745 InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-9,14-17,20H,1,5-7H2,2-4H3 1504.0;1044.0;696.0;696.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:[C]([C][C]=C([C])[C]([C]OC([C]=[C])=O)[O])C([C])=[C];276.0979:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[O];277.1054:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[O];301.0968:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C]=[C])=O)[O] 332.16237386800003 CNP0189538 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZSZCMPOIVKHMMW 236.3094087385432 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189538 0.9287791598068402
0.7522737290462047 InChI=1S/C19H24O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h8-9,12-15H,5-7H2,1-4H3 1504.0;1060.0;708.0;708.0;796.0 2 107.0499:[C]([C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C]C2([C])[C]3[C]([C]4[C]([C]C13[C])O4)OC2=O;276.0979:[C]1[C][C]C2([C])[C]3[C]([C]4[C](C(=[C]C(=O)[O])C13[C])O4)OC2=O;277.1054:[C]1[C][C]C2([C])[C]3[C]([C]4[C](C(=[C]C(=O)[O])C13[C])O4)OC2=O;301.0968:[C]1[C][C]C2([C])[C]3[C]([C]4C5(C(=[C]C(=O)O[C]5[C])C13[C])O4)OC2=O 332.16237386800003 CNP0266329 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA CBWGBTDKXAPUMY 234.81560364720275 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0266329 0.9327976752040783
0.7522737290462047 InChI=1S/C19H24O5/c1-9(2)15-10-7-12-16-18(3,11(10)8-14(21)24-15)6-5-13(20)19(16,4)17(22)23-12/h7-9,12-13,15-16,20H,5-6H2,1-4H3 1504.0;1060.0;708.0;708.0;796.0 2 107.0499:[C]([C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C](C2([C])[C]3[C]([C]=[C][C]C13[C])OC2=O)[O];276.0979:[C]1[C][C](C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O)[O];277.1054:[C]1[C][C](C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O)[O];301.0968:[C]1[C][C](C2([C])[C]3[C]([C]=C4C(=[C]C(=O)O[C]4[C])C13[C])OC2=O)[O] 332.16237386800003 CNP0302539 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VQHKIUOYBKJOOD 234.81560364720275 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0302539 0.8767964598838801
0.7509807605391207 InChI=1S/C19H24O5/c1-8(2)9-4-11-10(12(20)5-9)6-13(21)17-16-14(7-19(17,3)23)24-18(22)15(11)16/h6,9,11-12,14-17,20,23H,1,4-5,7H2,2-3H3 1244.0;1392.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C]C(=[C])[C]([C]1)[O];221.1134:C(=[C])([C])[C]1[C][C](C(=[C])[C]([C]1)[O])[C]C(=O)O[C];276.0979:[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O];277.1054:[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O];301.0968:[C](=[C])[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O] 332.16237386800003 CNP0436490 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZEKZYNGWXZYYRJ 234.4120149417023 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0436490 0.8961519352773502
0.7509749666885108 InChI=1S/C19H24O5/c1-8(2)17(21)23-13-7-19(4)6-10-15(13)16(24-18(10)22)14-9(3)12(20)5-11(14)19/h10-13,15-16,20H,1,5-7H2,2-4H3 696.0;696.0;696.0;796.0 2 221.1134:C=1([C])[C]([C][C]2C1[C]3[C][C]([C][C]2[C])C(=O)O3)[O];276.0979:[C]12[C]C3([C])[C][C]([C]1[C](C4=[C][C]([C][C]43)[O])OC2=O)O[C]=O;277.1054:[C]12[C]C3([C])[C][C]([C]1[C](C4=[C][C]([C][C]43)[O])OC2=O)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C2([C])[C][C]3[C]1[C](C4=[C][C]([C][C]42)[O])OC3=O 332.16237386800003 CNP0270176 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NYFZEWICSQORLI 234.41020644238105 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0270176 0.9116721382460471
0.7503728815651993 InChI=1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21) 708.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C]C([C])([C])C([C]=[C]C(=[C][O])C(=O)[O])=[C]1;276.0979:[C]([C])C([C])=[C][C]=[C]C(=[C]O[C]1[C]=C([C])C(=O)O1)C(=O)[O];277.1054:[C]([C])C([C])=[C][C]=[C]C(=[C]O[C]1[C]=C([C])C(=O)O1)C(=O)[O];301.0968:[C]1[C][C]C([C])([C])C([C]=[C]C(=[C]O[C]2[C]=[C]C(=O)O2)C(=O)[O])=[C]1 332.16237386800003 CNP0344142 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WUBRWXCVIPHXLX 234.22227088618845 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0344142 0.8408646370782102
0.7501022642148539 InChI=1S/C19H24O5/c1-4-9-8-10-11(14(22)12(9)20)19-7-5-6-18(2,3)16(19)15(13(10)21)24-17(19)23/h8,13,15-16,20-22H,4-7H2,1-3H3 2020.0;1224.0;696.0;696.0;796.0 2 107.0499:[C]([C])[c][c]c([c])[C][O];221.1134:[C]1[C][C]C23[c][c][C]([C]([C]2C1([C])[C])OC3=O)[O];276.0979:[C]([C])c1[c]c2c(c(c1[O])[O])C3([C][C])[C][C]([C]2[O])OC3=O;277.1054:[C]([C])c1[c]c2c(c(c1[O])[O])C3([C][C])[C][C]([C]2[O])OC3=O;301.0968:[C]1[C][C]C23c4c([c]c([C])c(c4[O])[O])[C]([C]([C]2[C]1[C])OC3=O)[O] 332.16237386800003 CNP0266858 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AYSMCZZCSXVWLQ 234.1378000692169 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0266858 0.8433032714442612
0.7483007286319957 InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3 1256.0;1256.0;708.0;708.0;808.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C][C])[C]([C])OC(c1[c][c]c([c][c]1)O[C])=O;276.0979:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])[O])O[C];277.1054:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])[O])O[C];301.0968:[C]=1[C][C][C]C([C][C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 332.162373868 CNP0378022 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NHYIYGXXMFLTMR 233.57546664050983 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0378022 0.8664449460726186
0.7476591709851715 InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3 1244.0;1592.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C][C]([C])[C]2[C]1O2;221.1134:c1([C])[c]oc([c]1)C(C2([C]([C])O2)[C]([C])[C][C])=O;276.0979:[C]([C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C3([C]O3)[C]1[C])=O;277.1054:[C]([C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C3([C]O3)[C]1[C])=O;301.0968:[C]1[C][C]([C])C2([C])[C](c3c([C])[c]oc3C(C42[C]1O4)=O)OC([C])=O 332.16237386800003 CNP0403845 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WNPQEVZAOIQRLM 233.37521008455585 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0403845 0.8338512943437829
0.7415386152443296 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h6-7,10,12,16-17H,3-5,8-9,11H2,1-2H3 1044.0;796.0;1592.0;960.0;1060.0;796.0 2 107.0499:[C]([C][C]=[C][C]=O)[C]=[C];221.1134:[C]([C][C]=C([C])[C]=O)C(=[C])[C]OC([C]([C])[C])=O;255.1547:[C]([C])C(=[C][C][C][C]([C])O[C]=O)[C]OC([C]([C])[C])=O;276.0979:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C]=O;277.1054:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C]=O;301.0968:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]OC([C])=O)C(=[C])C(=O)O2)[C]=O 332.162373868 CNP0045901 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NNMJTYULHBUMPC 231.4647326407079 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0045901 0.8694049438555829
0.7379200028582956 InChI=1S/C19H24O5/c1-11-8-19(24-16(11)22)9-12(15(20)21)18-6-4-5-17(2,3)13(18)7-14(19)23-10-18/h8-9,13-14H,4-7,10H2,1-3H3,(H,20,21) 1044.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C]C2([C]O[C][C][C]2[C]1[C])C(=[C])C(=O)[O];276.0979:[C]([C])C12[C]O[C]([C][C]1)C3([C]=C([C])C(=O)O3)[C]=C2C(=O)[O];277.1054:[C]([C])C12[C]O[C]([C][C]1)C3([C]=C([C])C(=O)O3)[C]=C2C(=O)[O];301.0968:[C]1[C][C]C23[C]O[C]([C][C]2[C]1[C])C4([C]=[C]C(=O)O4)[C]=C3C(=O)[O] 332.16237386800003 CNP0247828 C19H24O5 221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KFEXQOCBQUOLSU 230.33521472856552 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0247828 0.8978026324161229
0.7353032237687259 InChI=1S/C19H24O5/c1-9(2)18(22)24-17-14-10(3)8-23-16(14)15(21)12-6-7-13(20)11(4)19(12,17)5/h8,11-13,17,20H,1,6-7H2,2-5H3 1144.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C](C(c2[c][c][c]o2)=O)[C]([C])[C]([C])[C]1[O];276.0979:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])O[C]=O)=O;277.1054:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])O[C]=O)=O;301.0968:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])OC([C]=[C])=O)=O 332.16237386800003 CNP0280678 C19H24O5 221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RRRSBSBOBMCFGX 229.5184102359937 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0280678 0.8373514905260289
0.7331343314247255 InChI=1S/C19H24O5/c1-9(2)15-11-5-13-16-18(3,12(11)6-14(21)24-15)7-10(20)8-19(16,4)17(22)23-13/h5-6,9-10,13,15-16,20H,7-8H2,1-4H3 1060.0;708.0;708.0;796.0 2 221.1134:[C]1([C]C2([C])[C][C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];276.0979:[C]1([C]C2([C])C(=[C]C(=O)[O])[C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];277.1054:[C]1([C]C2([C])C(=[C]C(=O)[O])[C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];301.0968:[C]1([C]C2([C])C3=[C]C(=O)O[C]([C])C3=[C][C]4[C]2C([C])([C]1)C(=O)O4)[O] 332.16237386800003 CNP0208199 C19H24O5 221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KEXSMNABMQFSDY 228.841409637225 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0208199 0.8616634366434943
0.7324117104883696 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3 1408.0;1044.0;1604.0;960.0;1044.0;796.0 2 107.0499:C1(=[C])[C]([C][C]([C])[C]1)[O];221.1134:[C]([C])C(=O)O[C][C]C(=[C])[C]1[C][C](C(=[C])[C]1)[O];255.1547:[C]([C])([C])C(=O)O[C]([C])[C][C]([C]1C(=[C])[C]([C][C]1)[O])[O];276.0979:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;277.1054:[C]([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]2C(=[C])[C]([C][C]2)[O];301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])OC([C])=O 332.162373868 CNP0120500 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KCMNJMYYSFJSAZ 228.61584989104904 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0120500 0.9208460977084215
0.7300555821403686 InChI=1S/C19H24O5/c1-10-4-5-12(20)17-6-13(21)19-11(2)7-23-15(22)18(19,8-17)9-24-14(19)16(10,17)3/h7,10,12,14,20H,4-6,8-9H2,1-3H3 1392.0;696.0;696.0;796.0 2 221.1134:[C]([C])([C])[C]([C])[C]1[C]2C([C])=[C]OC([C]2[C]O1)=O;276.0979:C1([C])=[C]OC(C23[C]C4([C]C(C13[C]([C]4[C])O[C]2)=O)[C][O])=O;277.1054:C1([C])=[C]OC(C23[C]C4([C]C(C13[C]([C]4[C])O[C]2)=O)[C][O])=O;301.0968:[C]1[C][C]C2([C])[C]3C45[C]=[C]OC(C5([C]C2([C]C4=O)[C]1[O])[C]O3)=O 332.162373868 CNP0314251 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BAJOUHGLCVMCDJ 227.8804052265017 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0314251 0.8589466500918896
0.7297467265146284 InChI=1S/C19H24O5/c1-12-4-5-14-15(3-2-7-18(14,22)11-20)19(12)9-16(24-17(19)21)13-6-8-23-10-13/h5-6,8,10,12,15-16,20,22H,2-4,7,9,11H2,1H3 1144.0;808.0;1508.0;1044.0;960.0;1244.0 2 107.0499:[C]1[C][C][C](C(=[C])[C]1)[O];221.1134:[C]1[C][C]C([C][O])(C2=[C][C][C]([C])[C]([C]12)[C]=O)[O];255.1547:[C]1[C][C]C([C][O])([C][C]1C2([C][C]OC2=O)[C]([C])[C])[O];276.0979:[C]=1[C][C]C2([C][C](c3[c][c]o[c]3)OC2=O)[C]C1[C]([C][O])[O];277.1054:[C]1[C][C]C([C][O])([C][C]1[C]2[C][C](c3[c][c]o[c]3)OC2=O)[O];301.0968:[C]1[C][C]C([C][O])(C2=[C][C][C][C]([C]12)C(=O)O[C]c3[c][c]o[c]3)[O] 332.162373868 CNP0131309 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA CFLWGSZZVCMUIW 227.78399866942308 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0131309 0.8388990299649411
0.7293996219984998 InChI=1S/C19H24O5/c1-10-4-3-5-18(13(10)8-20)9-24-17(23)19-7-12(11(2)16(19)22)6-14(21)15(18)19/h8,10,12-15,21H,2-7,9H2,1H3 1244.0;1392.0;696.0;696.0;1160.0 2 107.0499:[C]1[C][C][C][C]([C]=O)[C]1;221.1134:[C]([C])C1([C]OC([C]([C])[C]1)=O)[C]([C]=O)[C]([C])[C];276.0979:C1(=[C])[C]2[C][C]([C]3C([C])([C]OC(C3([C]2)C1=O)=O)[C][C]=O)[O];277.1054:C1(=[C])[C]2[C][C]([C]3C([C])([C]OC(C3([C]2)C1=O)=O)[C][C]=O)[O];301.0968:[C]1[C][C]C2([C]OC(C34[C][C]([C][C]([C]23)[O])[C]C4=O)=O)[C]([C]=O)[C]1 332.162373868 CNP0138829 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA JULJGGDHXHCDQR 227.67565305886092 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138829 0.8731997345880469
0.7274574601048326 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-11(4)19(22)7-6-10(3)15(19)16-14(13)12(5)18(21)24-16/h6,9,13-16,22H,4-5,7-8H2,1-3H3 1044.0;1044.0;796.0;796.0;796.0 2 107.0499:[C]1[C]=[C][C]C1([C]=[C])[O];221.1134:[C]1[C]=C([C])[C]C1(C(=[C])[C][C]OC([C][C])=O)[O];276.0979:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;277.1054:[C]([C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[O];301.0968:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])OC([C])=O 332.16237386800003 CNP0213797 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YNPWRXLOAYTDQM 227.0694243686469 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0213797 0.8985100316112687
0.725566490563418 InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3 1256.0;1044.0;796.0;796.0;796.0 2 107.0499:[C][C][C]=C([C])C([C])=O;221.1134:[C]([C][C]=C([C])C([C]OC([C][C])=O)=O)C([C])=[C];276.0979:[C]1[C][C]=C([C])C([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)=O;277.1054:[C]([C])=C([C])C([C]([C]1C(=[C])C(=O)O[C]1)OC([C]([C])[C])=O)=O;301.0968:[C]1[C][C]=C([C])C([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])OC([C])=O)=O 332.16237386800003 CNP0159608 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GBKRLBCCEPHUKA 226.47917491927603 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159608 0.8793988990305357
0.724477530646289 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-11(4)19(22)7-6-10(3)15(19)16-14(13)12(5)18(21)24-16/h6,8-9,13-16,22H,5,7H2,1-4H3 1408.0;1044.0;796.0;796.0;796.0 2 107.0499:[C]1[C]=[C][C]C1([C][C])[O];221.1134:[C]1[C]=C([C])[C]C1(C([C])=[C][C]OC([C][C])=O)[O];276.0979:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;277.1054:[C]([C])([C])C(=O)O[C]1[C]=C([C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[O];301.0968:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])OC([C])=O 332.16237386800003 CNP0322942 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BRSFRASATUTFRS 226.13926569419584 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0322942 0.8899008176244378
0.7239961107435738 InChI=1S/C17H23N3O4/c1-10(2)15(16(22)23)18-17(24)19-7-11-6-12(9-19)13-4-3-5-14(21)20(13)8-11/h3-5,10-12,15H,6-9H2,1-2H3,(H,18,24)(H,22,23)/p-1 1263.0;1158.0;1406.0;1001.0;1101.0;796.0 2 107.0499:[c]([c][c]c=O)[c][C][C];221.1134:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=[N])[O])c12)=O;255.1547:[C]([C])([C])[C](C(=O)[O-])N=C(N([C][C][C][n])[C][C][C])[O];276.0979:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=N[C]C(=O)[O-])[O])c12)=O;277.1054:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=N[C]C(=O)[O-])[O])c12)=O;301.0968:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C]([C])C(=O)[O-])[O])c12)=O 332.16157976391 CNP0216856 C17H22N3O4- 107.0499:[C7H6O]+H+;221.1134:[C11H12N3O2+2H]+H+;255.1547:[C12H19N3O3+H]+H+;276.0979:[C13H13N3O4]+H+;277.1054:[C13H13N3O4+H]+H+;301.0968:[C15H16N3O4-H]+ UHFFFAOYSA KNTVOOKRMLJSKO 225.9889947214116 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0216856 0.8082159461972434
0.7235692950485499 InChI=1S/C19H24O5/c1-8(2)18(21)24-17-13-9(3)6-7-12-10(4)19(22)23-16(12)14(13)11(5)15(17)20/h8,12-17,20H,3-7H2,1-2H3 1492.0;796.0;960.0;796.0;796.0 2 107.0499:[C](=[C])[C][C]C(=[C])[C][O];221.1134:[C]([C])([C])C(=O)O[C]1[C](C(=[C])[C])[C]C(=[C])[C]1[O];276.0979:[C]1[C][C][C]2[C](C(=[C])[C]([C]2O[C]=O)[O])[C]3[C]1C(=[C])C(=O)O3;277.1054:[C]([C])([C])C(=O)O[C]1[C][C](C(=[C])[C]1[O])[C]2[C]C(=[C])C(=O)O2;301.0968:[C]1[C]C(=[C])[C]2[C](C(=[C])[C]([C]2OC([C])=O)[O])[C]3[C]1C(=[C])C(=O)O3 332.162373868 CNP0305057 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PVMRWMPTZVVVJM 225.85576797002653 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0305057 0.9081558068555231
0.723425744036189 InChI=1S/C19H24O5/c1-9(2)17(20)23-14-8-19(22)10(3)6-7-13-11(4)18(21)24-16(13)15(19)12(14)5/h9,13-16,22H,3-8H2,1-2H3 1516.0;796.0;960.0;796.0;796.0 2 107.0499:[C]([C])[C](C(=[C])[C]=O)[C];221.1134:[C]([C])([C])C(=O)O[C]1[C]C(C(=[C])[C])([C]C1=[C])[O];276.0979:[C]1[C][C]C2([C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O)[O];277.1054:[C]([C])([C])C(=O)O[C]1[C][C]([C](C1=[C])[C]2[C]C(=[C])C(=O)O2)[O];301.0968:[C]1[C]C(=[C])C2([C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)OC([C])=O)[O] 332.16237386800003 CNP0300739 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LUUJHRSUAVIZOX 225.81095978874865 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0300739 0.9143110156899278
0.713087870087 InChI=1S/C19H24O5/c1-9(2)10-8-11-13(21)14(22)15-18(3,4)12(20)6-7-19(15,5)16(11)24-17(10)23/h8-9,14-15,22H,6-7H2,1-5H3 1756.0;708.0;796.0;896.0;796.0 2 107.0499:[C]([C])([C])[c][c][c][C]=O;221.1134:[C]1[C]C(C([C])([C])[C]2[C](C([c][c]C12[C])=O)[O])=O;276.0979:[C]1[C]C([C]([C])[C]2[C](C(c3[c][c]c(=O)oc3C12[C])=O)[O])=O;277.1054:[C]1[C]C([C]([C])[C]2[C](C(c3[c][c]c(=O)oc3C12[C])=O)[O])=O;301.0968:[C]1[C]C(C([C])([C])[C]2[C](C(c3[c]c([C])c(=O)oc3C12[C])=O)[O])=O 332.16237386800003 CNP0241546 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PFDQHAQDZGMRHO 222.5840836955408 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0241546 0.810785701149879
0.7126696944546219 InChI=1S/C19H24O5/c1-8(2)18(21)23-13-7-10(4)15-14(13)9(3)6-12(20)16-11(5)19(22)24-17(15)16/h8,12-17,20H,3-7H2,1-2H3 1044.0;1604.0;960.0;1044.0;796.0 2 221.1134:[C]([C])C(=O)O[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][O];255.1547:[C]([C])([C])C(=O)O[C]1[C]C(=[C])[C]([C]1)[C]([C][C]([C])[O])[O];276.0979:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C][C]([C]13)O[C]=O)[O];277.1054:[C]([C])C(=O)O[C]1[C]C(=[C])[C]([C]1)[C]2[C](C(=[C])C(=O)O2)[C][O];301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C][C]([C]13)OC([C])=O)[O] 332.16237386800003 CNP0140748 C19H24O5 221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA JCWQENUEJOVTIV 222.4535538634385 221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0140748 0.912771224025234
0.7106763012102986 InChI=1S/C19H24O5/c1-11-6-5-7-12(2)9-16-17(14(4)19(22)24-16)15(8-11)23-18(21)13(3)10-20/h6,9,15-17,20H,3-5,7-8,10H2,1-2H3 1504.0;1044.0;1060.0;796.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:[C]([C][C]C([C])=[C])=[C][C][C]OC(C(=[C])[C][O])=O;276.0979:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C])OC(C(=[C])[C][O])=O;277.1054:[C]([C])C([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]OC(C(=[C])[C][O])=O;301.0968:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC(C(=[C])[C][O])=O 332.162373868 CNP0224746 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NPOSGLKQGDFWTF 221.83133375937405 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0224746 0.8830093196999248
0.710505364727984 InChI=1S/C19H24O5/c1-8(2)17(20)23-15-12-9(3)6-7-11-10(4)18(21)22-14(11)13(12)19(5)16(15)24-19/h8,11,13-16H,4,6-7H2,1-3,5H3 1492.0;796.0;796.0;896.0;796.0 2 107.0499:[C]([C])=[C][C]C1([C])[C]O1;221.1134:[C]([C])([C])C(=O)O[C]1C(=C([C])[C])[C]C2([C])[C]1O2;276.0979:[C]1[C][C]=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2O[C]=O)O4;277.1054:[C]1[C][C]=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2O[C]=O)O4;301.0968:[C]1[C]C([C])=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2OC([C])=O)O4 332.162373868 CNP0179475 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PYUZERVPOAGTBY 221.77797744540183 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0179475 0.9271783354956415
0.705561517482301 InChI=1S/C19H24O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,12-16H,4,6-7H2,1-3,5H3 1044.0;1044.0;796.0;896.0;796.0 2 107.0499:C1([C][C]2C([C])([C]1)O2)=[C];221.1134:[C]([C])C(=O)O[C][C]C([C])=C1[C][C]2C([C])([C]1)O2;276.0979:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)O[C]=O;277.1054:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)O[C]=O;301.0968:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)OC([C])=O 332.162373868 CNP0248004 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SMBMCASYIIFLOW 220.23479917064475 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0248004 0.8941210551091954
0.704670036326258 InChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h9,13,16,18,22H,1,3-8,10H2,2H3 1156.0;696.0;1060.0;796.0;1160.0 2 107.0499:C(=[C])([C])[C]C([C][C])=O;221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C](C([C][C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;277.1054:[C]([C])C1=[C][C]([C]C(=[C])[C]C([C]([C]C([C])=O)[O])=O)OC1=O;301.0968:[C]1[C][C]([C]C([C][C](C([C]C(=[C])[C][C]2[C]=C1C(=O)O2)=O)[O])=O)[C] 332.162373868 CNP0221341 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA LRZNKDYERIHNCD 219.95653119754704 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0221341 0.8568145131904009
0.7046053660918408 InChI=1S/C19H24O5/c1-5-6-14(21)23-13-8-10(3)15-12(20)7-9(2)16(15)18-17(13)11(4)19(22)24-18/h7,11,13,16-18H,5-6,8H2,1-4H3 1144.0;1044.0;796.0;896.0;796.0 2 107.0499:[C]1=[C]C(C(=[C][C])[C]1)=O;221.1134:[C]([C])[C]C(=O)O[C][C]C([C])=[C]C([C]=[C][C])=O;276.0979:[C]1=[C]C(C2=C([C])[C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;277.1054:[C]1=[C]C(C2=C([C])[C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;301.0968:[C]([C])C(=O)O[C]1[C]C([C])=C2C([C]=[C][C]2[C]3[C]1[C]([C])C(=O)O3)=O 332.162373868 CNP0278578 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DUNHHJIMSHSKLR 219.9363449547655 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0278578 0.8622911229006625
0.7025315840789162 InChI=1S/C19H24O5/c1-10(2)16(20)23-15-14-11(3)8-21-12(14)7-19-13(24-19)5-6-18(9-22-18)17(15,19)4/h8,10,13,15H,5-7,9H2,1-4H3 1056.0;1156.0;796.0;896.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:[C][C][C]1C2([C]c3c(c([C])[c]o3)[C]([C]2[C])[O])O1;276.0979:[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])C15[C]O5)O[C]=O)O2;277.1054:[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])C15[C]O5)O[C]=O)O2;301.0968:[C]1[C][C]2C3([C]c4c(c([C])[c]o4)[C](C3([C])C15[C]O5)OC([C])=O)O2 332.16237386800003 CNP0156305 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RFSNMFBYOUHKNE 219.2890322062332 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0156305 0.8168800206986564
0.7008304424605899 InChI=1S/C19H24O5/c1-6-22-17(20)10-8-15-12(4)14-7-9-16(23-11(2)3)13(5)18(14)24-19(15)21/h7,9,11H,6,8,10H2,1-5H3 1168.0;1060.0;808.0;908.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[c]1[c]c([c][C])c(c([C])c1O[C]([C])[C])oc=O;276.0979:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];277.1054:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];301.0968:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C] 332.162373868 CNP0178199 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YSDOQNSGXBNLAX 218.75803586730325 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178199 0.8055360371235523
0.7008304424605899 InChI=1S/C19H24O5/c1-5-11-23-16-9-7-14-12(3)15(8-10-17(20)22-6-2)19(21)24-18(14)13(16)4/h7,9H,5-6,8,10-11H2,1-4H3 1168.0;1060.0;808.0;908.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[C]([C])[C]Oc1[c][c]c([c][C])c(c1[C])oc=O;276.0979:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];277.1054:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];301.0968:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C] 332.162373868 CNP0361528 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DTBFITSNCALZTL 218.75803586730325 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0361528 0.8049246233039321
0.6974995196950348 InChI=1S/C19H24O5/c1-9(2)14-12-10(8-11(20)23-14)18(3)6-5-7-19(4)16(18)15(13(12)21)24-17(19)22/h8-9,13,15-16,21H,5-7H2,1-4H3 1504.0;1224.0;796.0;896.0;796.0 2 107.0499:[C]([C])[C]([C])[c][c]c=O;221.1134:[C]1[C][C]C2([C])[C]3[C]([C]([c][c]C13[C])[O])OC2=O;276.0979:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)o[c]4)[C]13)[O])OC2=O;277.1054:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)o[c]4)[C]13)[O])OC2=O;301.0968:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)oc4[C])C13[C])[O])OC2=O 332.16237386800003 CNP0157299 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA STSHDWQMENTAMD 217.7183177305451 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0157299 0.813126114385359
0.6934671992280368 InChI=1S/C19H24O5/c1-18-8-5-9-19(2,17(22)24-4)15(18)14(16(21)23-3)12-10-11(20)6-7-13(12)18/h6-7,10,14-15,20H,5,8-9H2,1-4H3 1144.0;1592.0;2384.0;1044.0;1144.0;796.0 2 107.0499:[c]1[c]c([c]c([c]1)[C])[O];221.1134:[c]1[c]c([c][c]c1[C]([C])[C][C]([C])C(=O)O[C])[O];255.1547:[C]1[C][C]C([C])([C]([C]([c])C(=O)O[C])[C]1[C])C(=O)O[C];276.0979:[c]1[c]c([c]c2c1[C][C]([C]2C(=O)O[C])[C]([C])C(=O)O[C])[O];277.1054:[c]1[c]c([c]c2c1[C][C]([C]2C(=O)O[C])[C]([C])C(=O)O[C])[O];301.0968:[c]1[c]c([c]c2c1[C]3[C][C][C][C]([C]3[C]2C(=O)O[C])C(=O)O[C])[O] 332.162373868 CNP0338351 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VJDDCXXFBNOYOB 216.45966449303592 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0338351 0.8163651956880257
0.6844017251491419 InChI=1S/C15H20N6O3/c22-13-11(2-1-3-19-13)20-14(23)12-8-21(5-4-18-12)15(24)10-6-16-9-17-7-10/h6-7,9,11-12,18H,1-5,8H2,(H,19,22)(H,20,23) 1453.0;613.0;448.0;961.0;961.0 2 107.0499:c1([c]n[c]n[c]1)[C][N];221.1134:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)[C][O];255.1547:[C]1[C][C]N=C([C]1N=C([C]2[C]N([C][C][N]2)[C]=O)[O])[O];276.0979:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)C(=N[C][C][O])[O];277.1054:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)C(=N[C][C][O])[O] 332.1596885 CNP0199932 C15H20N6O3 107.0499:[C5H3N3+H]+H+;221.1134:[C10H12N4O2]+H+;255.1547:[C11H17N4O3+H]+H+;276.0979:[C12H14N5O3]+;277.1054:[C12H14N5O3]+H+ UHFFFAOYSA LWQQCBGHLAHEPF 213.62995678692909 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0 5 9 794 794_CNP0199932 0.7901449752518305
0.6761048015177555 InChI=1S/C19H24O5/c1-9(2)18(21)23-8-12-5-6-13-10(3)19(22)24-17(13)16-11(4)15(20)7-14(12)16/h9,13,15-17,20H,3-8H2,1-2H3 1044.0;796.0;960.0;1060.0;796.0 2 107.0499:C1(=[C])[C]([C]C(=[C])[C]1)[O];221.1134:[C]([C])([C])C(=O)O[C]C([C])=C1[C][C](C(=[C])[C]1)[O];276.0979:[C]1[C]C([C]O[C]=O)=C2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O];277.1054:[C]1[C]C([C]O[C]=O)=C2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O];301.0968:[C]1[C]C([C]OC([C])=O)=C2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)[O] 332.16237386800003 CNP0296790 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA INJHISWMTROACX 211.04014531845087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0296790 0.8590408097536969
0.6652246999773616 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h6-7,16-17,20H,1,3-5,8-11H2,2H3 1244.0;796.0;1060.0;960.0;1160.0 2 107.0499:[C]([C][C]=[C][C][O])[C]=[C];221.1134:[C]([C][C]=C([C])[C][O])C(=[C])[C]OC(C(=[C])[C])=O;276.0979:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C][O];277.1054:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C][O];301.0968:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]OC([C])=O)C(=[C])C(=O)O2)[C][O] 332.162373868 CNP0217602 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA JLXDFAXJYYJYLO 207.6440176692909 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0217602 0.8472052519790504
0.6652246999773616 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h5,9,16-17,20H,1,3-4,6-8,10-11H2,2H3 1244.0;796.0;1060.0;960.0;1160.0 2 107.0499:[C]([C][C]C(=[C])[C][O])=[C];221.1134:[C]([C][C]C(=[C])[C][O])=C([C])[C]OC(C(=[C])[C])=O;276.0979:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]O[C]=O)[C]C(=O)O2)[C][O];277.1054:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]O[C]=O)[C]C(=O)O2)[C][O];301.0968:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]OC([C])=O)C(=[C])C(=O)O2)[C][O] 332.162373868 CNP0242361 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA NZZTWFCZLOGSOZ 207.6440176692909 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0242361 0.8435301268166895
0.6569870860098342 InChI=1S/C19H24O5/c1-9-11-7-10-5-6-14-18(2,3)16(21)24-17(22)19(14,4)12(10)8-13(11)23-15(9)20/h7,12-14,17,22H,5-6,8H2,1-4H3 1404.0;796.0;1044.0;1144.0;796.0 2 107.0499:C([C])(=[C][C]=[C][C])[C]=O;221.1134:[C]1[C]C(=[C])[C]C2([C])[C]1C([C])([C])C(=O)O[C]2[O];276.0979:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C([C])([C]1)[C]([O])O[C]=O;277.1054:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C([C])([C]1)[C]([O])O[C]=O;301.0968:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C4([C])[C]1[C]([C])C(=O)O[C]4[O] 332.16237386800003 CNP0308135 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HCIBZVFRFNDABN 205.07271918881625 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0308135 0.8475832665436248
0.6478069843955705 InChI=1S/C19H24O5/c1-9-6-14(13(5)20)17(22)15-7-10(2)19(24-18(9)15)12(4)16(21)8-11(3)23-19/h6,10-12,22H,7-8H2,1-5H3 1156.0;1144.0;1044.0;1144.0;796.0 2 107.0499:c1([C])[c][c]c([c][c]1)[O];221.1134:c1([C])[c][c]c(c2[C][C]([C])[C](O[C][C])Oc12)[O];276.0979:[c]1[c]c(C([C])=O)c([c]c1O[C]2[C]([C])C([C][C]([C])O2)=O)[O];277.1054:[c]1[c]c(C([C])=O)c([c]c1O[C]2[C]([C])C([C][C]([C])O2)=O)[O];301.0968:[c]1[c]c(C([C])=O)c(c2[C][C]C3([C]([C])C([C][C]([C])O3)=O)Oc12)[O] 332.162373868 CNP0353941 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MPAXYIAYBXQBDW 202.2072315094457 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0353941 0.793691745133032
0.6396481743519614 InChI=1S/C19H24O5/c1-17-10-7-11-18(2,15(20)23-3)14(17)19(22,16(21)24-4)13-9-6-5-8-12(13)17/h5-6,8-9,14,22H,7,10-11H2,1-4H3 1144.0;1572.0;1044.0;1144.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)[C][O];221.1134:[C]1[C][C][C]([C])[C]2C1([C])[c][c]C2(C(=O)O[C])[O];276.0979:[c]1[c][c]c2c([c]1)C([C]([C]2)[C]([C])C(=O)O[C])(C(=O)O[C])[O];277.1054:[c]1[c][c]c2c([c]1)C([C]([C]2)[C]([C])C(=O)O[C])(C(=O)O[C])[O];301.0968:[c]1[c][c]c2c([c]1)C([C]3[C]2[C][C][C][C]3C(=O)O[C])(C(=O)O[C])[O] 332.162373868 CNP0178080 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WPVIERSTJRJSID 199.66053097816177 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178080 0.7945028669564649
0.6324647163412694 InChI=1S/C19H24O5/c1-11-7-15(21)17-12(9-20)3-2-4-14(17)19(11)8-16(24-18(19)22)13-5-6-23-10-13/h5-6,10-11,14-16,20-21H,2-4,7-9H2,1H3 1244.0;808.0;1044.0;1144.0;1244.0 2 107.0499:[C]1[C][C][C]C(=[C]1)[C][O];221.1134:[C]1[C][C][C]2C(=C1[C][O])[C]([C][C]([C])[C]2[C]=O)[O];276.0979:[c]1[c]c([c]o1)[C]2[C]C3([C][C][C](C(=[C][C][O])[C]3)[O])C(=O)O2;277.1054:[c]1[c]c([c]o1)[C]2[C]C3([C][C][C](C(=[C][C][O])[C]3)[O])C(=O)O2;301.0968:[C]1[C][C][C](C(=C1[C][O])[C][O])C2([C][C](c3[c][c]o[c]3)OC2=O)[C] 332.162373868 CNP0229518 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA NQFQJZXPCAHOPD 197.4182779738017 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0229518 0.7917398331569369
0.6304525853715759 InChI=1S/C19H24O5/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2,17(23)24)14(11)15(19)16(21)22/h4,10,12-15,20H,1,3,5-8H2,2H3,(H,21,22)(H,23,24) 1144.0;1492.0;1144.0;1044.0;1160.0 2 107.0499:[C]1[C]=[C][C][C]([C])[C]1[O];221.1134:[C]([C][C][C])[C]C1=[C][C][C](C([C])([C]1)C(=O)[O])[O];276.0979:[C]1[C][C][C][C]2[C]1C3=[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];277.1054:[C]1[C][C][C][C]2[C]1C3=[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)[C]1C4=[C][C][C]([C]([C]4[C]3C(=O)[O])C(=O)[O])[O] 332.16237386800003 CNP0129206 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA WFTRKYGVESACJS 196.79020905417477 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0129206 0.7933055058013893
0.6278023113088396 InChI=1S/C19H24O5/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2,17(23)24)14(11)15(19)16(21)22/h10,13-15,20H,1,3-8H2,2H3,(H,21,22)(H,23,24) 1508.0;1492.0;1144.0;1044.0;1160.0 2 107.0499:[C]1[C][C][C][C]([C])[C]1[O];221.1134:[C]([C][C][C])[C]=C1[C][C][C](C([C])([C]1)C(=O)[O])[O];276.0979:[C]1[C][C][C][C]2C1=C3[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];277.1054:[C]1[C][C][C][C]2C1=C3[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)C1=C4[C][C][C]([C]([C]4[C]3C(=O)[O])C(=O)[O])[O] 332.1623738679999 CNP0188264 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA KKOLHCLGLLZFLD 195.9629494014138 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0188264 0.7933246522711236
0.6232140628549281 InChI=1S/C19H24O5/c1-10-7-8-11(2)16-14(10)9-15(19(5,6)24-13(4)21)18(17(16)22)23-12(3)20/h7-8,15,18H,9H2,1-6H3 1920.0;1584.0;2384.0;1672.0;1572.0;796.0 2 107.0499:c([C])([c])c([c][C])[C]=O;221.1134:[c]([C])c1[C][C]([C]C([c]1)=O)C([C])([C])OC([C])=O;255.1547:c([C])([c])[c][C][C]([C]OC([C])=O)C([C])([C])OC([C])=O;276.0979:[c]([c])c1[c][C][C]([C](C1=O)OC([C])=O)C([C])([C])OC([C])=O;277.1054:[c]([c])c1[c][C][C]([C](C1=O)OC([C])=O)C([C])([C])OC([C])=O;301.0968:[c]1[c][c]c2[C][C]([C](C(c2[c]1)=O)OC([C])=O)C([C])([C])OC([C])=O 332.16237386800003 CNP0080597 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H16O3]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QPOJFDQWIYAUAI 194.5307681503756 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0080597 0.7899377222345356
0.6185304908268605 InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1492.0;1392.0;1044.0;1144.0;1160.0 2 107.0499:C1(=[C])[C][C][C]([C])[C]1[O];221.1134:[C]1[C][C]2[C][C]([C]1[C]([C][C])O[C]=O)[C](C2=[C])[O];276.0979:[C]1[C][C]2[C]C3([C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[C](C2=[C])[O];277.1054:[C]1[C][C]2[C]C3([C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[C](C2=[C])[O];301.0968:[C]1[C][C]2[C]C3([C]1C45[C][C][C][C]([C]4[C]3C(=O)[O])C(=O)O5)[C]([C]2)[O] 332.162373868 CNP0197152 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA MBNDVMTZEKAWKP 193.068832487156 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0197152 0.8297826993319846
0.6143113466894673 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)6-11(20)13(18)19-5-3-4-17(2,16(23)24-19)14(19)12(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1392.0;1044.0;1044.0;1160.0 2 221.1134:[C]([C])[C]([C]1[C]([C][C]2[C][C]1[C]C2=[C])[O])O[C]=O;276.0979:C1(=[C])[C]C23[C][C]1[C][C]([C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[O];277.1054:[C]1[C][C]C23[C]4[C]([C][C][C][C]4[C]([C]3[C]1C(=O)O2)C(=O)[O])[O];301.0968:[C]1[C][C]C23[C]4[C]([C][C]5[C]C4([C][C]5)[C]([C]3[C]1C(=O)O2)C(=O)[O])[O] 332.16237386800003 CNP0127567 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA QFNOXIVRVOZOPN 191.75186389016315 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0127567 0.8370088385275852
0.6104294415113081 InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1392.0;1144.0;1044.0;1160.0 2 221.1134:[C]1[C][C]2[C][C]([C]C2=[C])[C]1[C]([C][C][O])O[C]=O;276.0979:[C]1[C][C][C][C]2[C]1C34[C][C]([C][C]([C]3[C]2C(=O)[O])C(=O)O4)[O];277.1054:[C]1[C][C][C][C]2[C]1C34[C][C]([C][C]([C]3[C]2C(=O)[O])C(=O)O4)[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)[C]1C45[C][C]([C][C]([C]4[C]3C(=O)[O])C(=O)O5)[O] 332.16237386800003 CNP0221013 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA HHDWSDSMWJQURA 190.5401614572384 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0221013 0.8368913734979757
0.6068806046396015 InChI=1S/C19H24O5/c1-11-16(22)14(21)7-17(2)15-4-3-12-8-24-9-13(12)18(15,10-20)5-6-19(11,17)23/h8-9,15,20,22-23H,3-7,10H2,1-2H3 1392.0;1044.0;1392.0;1392.0;796.0 2 107.0499:[C]([C]c1[c]o[c][c]1)[C];221.1134:[C]1[C][C][C]([C])C2([C])[C]C(C(=C([C])C12[O])[O])=O;276.0979:C1([C])=C(C([C]C([C])([C][C]([C][O])c2[c]o[c][c]2)[C]1[O])=O)[O];277.1054:C1([C])=C(C([C]C([C])([C][C]([C][O])c2[c]o[c][c]2)[C]1[O])=O)[O];301.0968:[C]1[C]c2[c]o[c]c2C3([C][C]C4([C]=C(C([C][C]4[C]13)=O)[O])[O])[C][O] 332.162373868 CNP0079033 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YJYCGDAWLMWZRS 189.43242335593345 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0079033 0.7653709287640705
0.5880547790348836 InChI=1S/C19H24O5/c1-11-5-13(20)8-15(6-11)24-17-9-14(21)7-12(2)16(17)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3 360.0;1684.0;1672.0;1572.0;796.0 2 107.0499:c1([C])[c]c([c][c][c]1)[O];221.1134:c1([C])[c][c][c]c(c1[C][C](C([C])([C])[O])[O])O[c];276.0979:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][C][C](C([C])([C])[O])[O])[O];277.1054:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][C][C](C([C])([C])[O])[O])[O];301.0968:[c]1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[C][C](C([C])([C])[O])[O])[O])[O] 332.16237386800003 CNP0126832 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AZIWXFFUSGNPTA 183.55610808285644 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0126832 0.7458324205709155
0.5880547790348836 InChI=1S/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3 360.0;1684.0;1672.0;1572.0;796.0 2 107.0499:c1([C])[c]c([c][c][c]1)[O];221.1134:c1([C])[c]c([c][c]c1[C][C](C([C])([C])[O])[O])O[c];276.0979:[c]1[c]c([c]c([c]1)O[c][c]c([c][C][C](C([C])([C])[O])[O])[O])[O];277.1054:[c]1[c]c([c]c([c]1)O[c][c]c([c][C][C](C([C])([C])[O])[O])[O])[O];301.0968:[c]1[c]c([c]c([c]1)Oc2[c][c]c([C][C](C([C])([C])[O])[O])c([c]2)[O])[O] 332.16237386800003 CNP0288502 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FLLRZSQAKUHACV 183.55610808285644 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0288502 0.7475827636767546
0.5798404028645715 InChI=1S/C15H20N6O3/c1-20(2)9-4-3-5-10(6-9)24-15-17-18-19-21(15)12-8-23-13-11(16)7-22-14(12)13/h3-6,11-14H,7-8,16H2,1-2H3 1731.0;1113.0;1213.0;710.0 2 107.0499:[c]1[c][c]c([c][c]1)O[c];276.0979:[c]1[c][c]c([c][c]1)Oc2nnnn2[C]3[C]O[C]([C][N])[C]3[O];277.1054:[c]1[c][c]c([c][c]1)Oc2nnnn2[C]3[C]O[C]([C][N])[C]3[O];301.0968:[c]1[c][c]c([c]c1[N])Oc2nnnn2[C]3[C]O[C]4[C]([C]O[C]34)[N] 332.1596885 CNP0108707 C15H20N6O3 107.0499:[C7H4O+2H]+H+;276.0979:[C12H12N5O3+H]+H+;277.1054:[C12H12N5O3+2H]+H+;301.0968:[C13H14N6O3-H]+ UHFFFAOYSA YXUGJOAWRMPQDZ 180.9920630756453 107.0499_182.7;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0108707 0.7467441249728839
0.5796757299358275 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 1013.0;1113.0;710.0 2 276.0979:[C]1([C]([C]([C]2[C]([C]1[N][C])OC([C]=O)([C]([O])O2)[O])[O])[N])[O];277.1054:[C]1([C]([C]([C]2[C]([C]1[N][C])OC([C]=O)([C]([O])O2)[O])[O])[N])[O];301.0968:[C]1([C])[C]C(C2([C](O1)O[C]3[C]([C]([C]([C]([C]3O2)[N])[O])[N])[O])[O])=O 332.158351108 CNP0244738 C14H24N2O7 276.0979:[C10H15N2O7]+H+;277.1054:[C10H15N2O7+H]+H+;301.0968:[C12H18N2O7-H]+ UHFFFAOYSA UNFWWIHTNXNPBV 180.9406618746272 276.0979_102.3;277.1054_999.0;301.0968_117.0 3 9 794 794_CNP0244738 0.8356824672584267
0.5694900564956998 InChI=1S/C19H24O5/c1-10-8-16-17(9-24-14(5)21)12(3)19(22)18(16)11(2)15(10)6-7-23-13(4)20/h8,12,17H,6-7,9H2,1-5H3 1572.0;1672.0;1672.0;1572.0;796.0 2 107.0499:[C]1([C])[C]c([c])[c]C1=O;221.1134:c([C])([c][C])c1[c][C]([C]OC([C])=O)[C]([C])C1=O;276.0979:[C]([C][c][c]c1[c][C]([C]OC([C])=O)[C]([C])C1=O)OC([C])=O;277.1054:[C]([C][c][c]c1[c][C]([C]OC([C])=O)[C]([C])C1=O)OC([C])=O;301.0968:[C]([C]c1[c][c]c2[C]([C]OC([C])=O)[C]([C])C(c2[c]1)=O)OC([C])=O 332.16237386800003 CNP0182248 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WSHLEEWMSDUHPM 177.7612938267368 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0182248 0.7543693612505304
0.5665794166891445 InChI=1S/C26H20/c1-25(2)17-9-5-7-15-11-12-16-8-6-10-18-22(16)24-20(26(18,3)4)14-13-19(25)23(24)21(15)17/h5-10,13-14H,1-4H3 1044.0;1144.0;796.0 2 276.0979:[c]1[c][c]c2c-3c1C#Cc4[c][c][c][c]c4-c5[c][c][c]c(c35)[C]2[C];277.1054:[c]1[c][c]c2c-3c1C#Cc4[c][c][c][c]c4-c5[c][c][c]c(c35)[C]2[C];301.0968:[c]1[c][c]c2c-3c1C#Cc4[c][c][c]c5c4-c6c([c][c]c(c36)[C]2)C5([C])[C] 332.15650064 CNP0232524 C26H20 276.0979:[C22H11]+H+;277.1054:[C22H11+H]+H+;301.0968:[C24H14-H]+ UHFFFAOYSA CRQYINKIHOMQST 176.852763305483 276.0979_102.3;277.1054_999.0;301.0968_117.0 3 9 794 794_CNP0232524 0.7320265257842333
0.5505004101363499 InChI=1S/C19H24O5/c1-21-14(11-10-13-8-6-5-7-9-13)17-15(22-2)12-16(23-3)19(24-4)18(17)20/h5-9,12,14,20H,10-11H2,1-4H3 2648.0;1784.0;1784.0;1684.0;820.0 2 107.0499:[C]([C][c][c])[C]([c])O[C];221.1134:[c]1[c][c][c]c([c]1)[C][C][C](c([c]O[C])[c][O])[O];276.0979:[c]([c])[c][C][C][C](c1c([c]c(c(c1[O])O[C])O[C])O[C])[O];277.1054:[c]([c])[c][C][C][C](c1c([c]c(c(c1[O])O[C])O[C])O[C])[O];301.0968:[c]1[c][c][c]c([c]1)[C][C][C](c2c([c]c(c(c2[O])O[C])O[C])[O])[O] 332.16237386800003 CNP0102606 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H18O5-2H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IDYOBGQLTBGLKO 171.8338433512679 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0102606 0.7285613648032141
0.5399369543855486 InChI=1S/C20H20N4O/c1-25-17-5-6-18-19(10-17)23-20(22-18)16-7-8-24(13-16)12-15-4-2-3-14(9-15)11-21/h2-6,9-10,16H,7-8,12-13H2,1H3,(H,22,23) 1226.0;2450.0;1784.0;1684.0;1213.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];255.1547:[c]([c])[c][C]N1[C][C][C]([C]1)[c]nc2[c]c([c][c][c]2)O[C];276.0979:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C][c][c][c]C#N)[C]3)n2)[O];277.1054:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C][c][c][c]C#N)[C]3)n2)[O];301.0968:[c]1[c][c]c([c]c1C#N)[C][N][C][C]([C])c2nc3[c][c]c([c]c3n2)[O] 332.16371126 CNP0137818 C20H20N4O 107.0499:[C7H6O]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA NOVKQCMPPSTATN 168.53655389006357 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0137818 0.7231344280746408
0.5367159732243363 InChI=1S/C20H20N4O/c1-14-3-2-4-18-20(14)23-19-13-25-12-17(24(18)19)11-22-10-16-7-5-15(9-21)6-8-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;1772.0;1672.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c][c]c([c]c1[C])n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]2[C]O[C]c3nc([c])[c]n23)C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]2[C]O[C]c3nc([c])[c]n23)C#N;301.0968:[c]1[c][c]c2c([c]1)nc([C][O])n2[C][C][N][C]c3[c][c]c([c][c]3)C#N 332.16371126 CNP0033488 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA IQXAONAWWFQZRU 167.5311530545655 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0033488 0.7209830609248656
0.5241309544440682 InChI=1S/C19H24O5/c1-10-12-5-6-19(9-20)13-8-24-17(23)11(13)3-4-15(19)18(12,2)7-14(21)16(10)22/h12,15,20,22H,3-9H2,1-2H3 1492.0;796.0;1492.0;796.0 2 107.0499:[C]1[C][C]=[C][C]([C][O])[C]1;221.1134:[C]1[C][C]2C([C])=C(C([C]C2([C])[C][C]1[C][O])=O)[O];277.1054:[C]([C][C]C([C])=C(C([C])=O)[O])[C]([C][O])C=1[C]OC(C1[C])=O;301.0968:[C]1[C]C2=C([C]OC2=O)C3([C][C][C]4[C]=C(C([C][C]4[C]13)=O)[O])[C][O] 332.162373868 CNP0017926 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA TYGPDPLFKRMAMF 163.6028505395397 107.0499_182.7;221.1134_104.8;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0017926 0.7797453241808723
0.5057205498411398 InChI=1S/C20H20N4O/c1-14-2-7-19-18(8-14)23-20-13-25-12-17(24(19)20)11-22-10-16-5-3-15(9-21)4-6-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;2132.0;2032.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c]c([C])[c][c]c1n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;301.0968:[c]1[c]c([c][c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O])C#N 332.16371126 CNP0014306 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA YEJCOWCUOXYOEX 157.85620526494395 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0014306 0.705851349099272
0.5057205498411398 InChI=1S/C20H20N4O/c1-14-2-7-18-19(8-14)24-17(12-25-13-20(24)23-18)11-22-10-16-5-3-15(9-21)4-6-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;2132.0;2032.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c]c([C])[c]c([c]1)n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;301.0968:[c]1[c]c([c][c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O])C#N 332.16371126 CNP0014388 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA OLEVFKGJLIHGBN 157.85620526494395 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0014388 0.7063316799753041
0.4690075290143594 InChI=1S/C19H24O5/c1-24-19-10-14(5-6-18(19)23)8-16(12-21)15(11-20)7-13-3-2-4-17(22)9-13/h2-6,9-10,15-16,20-23H,7-8,11-12H2,1H3 348.0;708.0;1784.0;1684.0 2 107.0499:[c]1[c][c]c([c]c1[C])[O];221.1134:[c]1[c]c([C][C]([C][O])[C]([C])[C])[c]c(c1[O])O[C];276.0979:[c]1[c]c([C][C]([C][O])[C]([C][c][c][c][O])[C][O])[c]c(c1[O])[O];277.1054:[c]1[c]c([C][C]([C][O])[C]([C][c][c][c][O])[C][O])[c]c(c1[O])[O] 332.162373868 CNP0120846 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H18O5-2H]+;277.1054:[C15H18O5-H]+ UHFFFAOYSA LZBPBRPTQHVCTB 146.3965599067538 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0 4 9 794 794_CNP0120846 0.6951432209343076
0.4353915251208679 InChI=1S/C19H24O5/c20-15(10-9-14-5-2-1-3-6-14)11-16(21)12-17(22)13-18-7-4-8-19(23)24-18/h1-6,8-10,15-18,20-22H,7,11-13H2 1572.0;348.0;2132.0;2120.0 2 107.0499:[c]([c])c([c])[C]=[C][C][O];221.1134:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C]([C][C][O])[O])[O];255.1547:[c]([c])c([c])[C]=[C][C]([C][C]([C][C]([C][C]([C])[O])[O])[O])[O];277.1054:[c]([c])c([c][c])[C]=[C][C]([C][C]([C][C]([C][C]O[C]=O)[O])[O])[O] 332.16237386800003 CNP0356874 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;277.1054:[C15H19O5-2H]+ UHFFFAOYSA QJVWVKROYUAXBN 135.903621044639 107.0499_182.7;221.1134_104.8;255.1547_102.3;277.1054_999.0 4 9 794 794_CNP0356874 0.9248312982229887
0.3545464890176799 InChI=1S/C20H20N4O/c1-2-7-15-14(6-1)21-19(22-15)12-13(18-10-5-11-25-18)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,13,18H,5,10-12H2,(H,21,22)(H,23,24) 1326.0;2032.0;1932.0 2 107.0499:[c]1[c][c]c(c([c]1)[n])[n];276.0979:[c]1[c][c]c2c([c]1)nc([C]([C]c3nc([c])c([c][c])n3)[C][O])n2;277.1054:[c]1[c][c]c2c([c]1)nc([C]([C]c3nc([c])c([c][c])n3)[C][O])n2 332.16371126 CNP0364182 C20H20N4O 107.0499:[C6H5N2+H]+H+;276.0979:[C16H13N4O-H]+;277.1054:[C16H13N4O]+ UHFFFAOYSA HPCNQEOWJMLLPC 110.66855670373867 107.0499_182.7;276.0979_102.3;277.1054_999.0 3 9 794 794_CNP0364182 0.6448984251116914
0.269066756102927 InChI=1S/C19H24O5/c1-12(5-8-17(21)19(2,3)23)4-6-13-10-14-7-9-18(22)24-16(14)11-15(13)20/h4,7,9-11,17,20-21,23H,5-6,8H2,1-3H3 1156.0;1156.0;2296.0;796.0 2 107.0499:c1([C])[c][c][c][c]c1[O];221.1134:[C]([C]=C([C])[C][C][C][O])c1[c][c]c([c]c1[O])o;255.1547:[C]([C]=C([C])[C][C][C](C([C])([C])[O])[O])[c]c([c][c]o)[O];301.0968:[C]([C]=[C][C][C][C]([C]([C])[O])[O])c1[c]c2[c][c]c(=O)oc2[c]c1[O] 332.162373868 CNP0147221 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZDVCVSUPBCQURR 83.98681266699252 107.0499_182.7;221.1134_104.8;255.1547_102.3;301.0968_117.0 4 9 794 794_CNP0147221 0.6068213789963315
0.269066756102927 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3 1156.0;1156.0;2296.0;796.0 2 107.0499:[c]1[c][c][c][c]c1O[C];221.1134:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])o;255.1547:[C]([C]C([C])=[C][C]Oc([c])[c][c]o)[C](C([C])([C])[O])[O];301.0968:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C]([C]([C])[O])[O] 332.16237386800003 CNP0174021 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QYYKWTUUCOTGNS 83.98681266699252 107.0499_182.7;221.1134_104.8;255.1547_102.3;301.0968_117.0 4 9 794 794_CNP0174021 0.6001675381603823
0.2514030381508511 InChI=1S/C19H24O5/c1-13(4-3-5-14(2)7-11-18(21)22)6-8-15-12-16(19(23)24)9-10-17(15)20/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3,(H,21,22)(H,23,24) 796.0;448.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[C]([C])C([C])=[C][C]c1[c]c([c][c]c1[O])C([O])=O;301.0968:[C]([C][C][C]=[C][C]C(=O)[O])[C]=[C][C]c1[c]c([c][c]c1[O])C([O])=O 332.1623738679999 CNP0129244 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA JJTONVAWZIGUCY 78.47323903890708 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0129244 0.6000065231593971
0.2163781606887531 InChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3 808.0;1224.0;796.0 2 107.0499:[c]1[c]c([C])[c][c]c1[O];221.1134:[C]([C])([C][c])[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];301.0968:[c]1[c]c([C][C][C]c2[c]c(c(c([c]2)O[C])[O])[O])[c]c(c1[O])O[C] 332.162373868 CNP0131491 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZZYMCNQFEJEDAR 67.54053272951701 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0131491 0.5718070092226032
0.2145336057075607 InChI=1S/C19H24O5/c1-23-17-11-13(6-8-16(17)21)5-7-15-10-14(4-3-9-20)12-18(24-2)19(15)22/h6,8,10-12,20-22H,3-5,7,9H2,1-2H3 808.0;1224.0;820.0 2 107.0499:[c]1[c]c([C])[c][c]c1[O];221.1134:[C]([C][C][O])c1[c]c([C][C][c])c(c([c]1)O[C])[O];301.0968:[C]([C][C][O])c1[c]c([C][C]c2[c][c]c(c([c]2)[O])[O])c(c([c]1)[O])[O] 332.162373868 CNP0114246 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ISWBCGZOGSZZGH 66.96477117538393 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0114246 0.5712538555427563
0.2145336057075607 InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3 808.0;1224.0;820.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C][c][c])c1[c]c(c(c([c]1)O[C])O[C])O[C];301.0968:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2[c]c(c(c([c]2)O[C])O[C])O[C] 332.162373868 CNP0323612 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H16O3]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA XKKZNLRWNSUNBW 66.96477117538393 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0323612 0.5663721283774774
0.2079576625972743 InChI=1S/C19H24O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-11,13,18,20,22-23H,6-7H2,1-3H3 1056.0;1508.0;796.0 2 107.0499:[C](=[C]C([C])=[C])C(=[C])[O];221.1134:[C](=[C][C][C])C1=[C]C(=[C])C(=[C]O1)[C]([C]([C])[O])[O];301.0968:[C](=[C][C]=[C][C][C][C][O])C1=[C]C2=[C]C(C([C])([C](C2=[C]O1)[O])[O])=O 332.162373868 CNP0366620 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H14O3+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AROQRNPRGIWLRE 64.91214858420378 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0366620 0.5756603075204053
0.2006678041490868 InChI=1S/C20H20N4O/c1-25-17-5-2-14(3-6-17)12-24-9-8-16(13-24)20-22-18-7-4-15(11-21)10-19(18)23-20/h2-7,10,16H,8-9,12-13H2,1H3,(H,22,23) 348.0;2449.0;1213.0 2 107.0499:[c]1[c][c][c][c]c1O[C];255.1547:[c]([c]c([c])[C]N1[C][C][C]([C]1)[c]n[c][c][c])c([c])O[C];301.0968:[c]1[c]c([c][c]c1[O])[C][N][C][C]([C])c2nc3[c][c]c([c]c3n2)C#N 332.16371126 CNP0030648 C20H20N4O 107.0499:[C7H7O]+;255.1547:[C16H18N2O]+H+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA XSOHRMCNVGAZCP 62.636683622554585 107.0499_182.7;255.1547_102.3;301.0968_117.0 3 9 794 794_CNP0030648 0.5630913925929346
0.1127175290698401 InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2 348.0;708.0 2 107.0499:[c]1[c]c([c][c]c1[O])[C];221.1134:[C]([C])[C][C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O] 332.162373868 CNP0138171 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+ UHFFFAOYSA XLTITIJKWVRJMS 35.183781658457974 107.0499_182.7;221.1134_104.8 2 9 794 794_CNP0138171 0.5382892905216091
0.0840722056392687 InChI=1S/C15H28N2O2S2/c18-15(5-2-1-4-14-6-13-20-21-14)16-7-3-8-17-9-11-19-12-10-17/h14H,1-13H2,(H,16,18) 934.0 2 255.1547:[C]([C][C][C][S])[C][C]=N[C][C][C]N1[C][C]O[C][C]1 332.159220136 CNP0333160 C15H28N2O2S2 255.1547:[C13H22N2OS]+H+ UHFFFAOYSA ZMQZYFFPDJKZKC 26.242396822984286 255.1547_102.3 1 9 794 794_CNP0333160 0.5163792702467445
0.0665149221783569 InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2 808.0;2548.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[C]([C][C][c][c]c(c([c])[O])[O])[C][C]([C][C][c])[O] 332.162373868 CNP0187702 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H18O3-H]+ UHFFFAOYSA KCWHZHZEQUHBCW 20.76204578174005 107.0499_182.7;221.1134_104.8 2 9 794 794_CNP0187702 0.5154443393636343
1.0 InChI=1S/C30H46O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3 1060.0;796.0;348.0;708.0;448.0;1144.0;1156.0;1408.0;1144.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]([C][C][C][C][C])=C([C])[C];135.1166:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]([C])[C]([C][O])[C]1[C][C][C]([C])C1([C])[C];251.2367:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])C1([C])[C][C])=C([C])[C];407.3277:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=C([C])[C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0191722 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA FQQMLVSIEXRTOS 384.9381644113038 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0191722 0.9742075403640417
0.9956542071940774 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3 1060.0;796.0;348.0;708.0;448.0;1144.0;1156.0;1408.0;1492.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]([C][C][C]([C])[C][C])=[C][C];135.1166:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]([C][C][C]([C])[C]([C])[C][C])=C([C])[C][O];251.2367:[C]([C][C][C]([C])[C]1[C][C][C]([C])C1([C])[C][C])=C([C])[C][O];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=[C][C] 438.349780712 CNP0142201 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA QWFPQDGDUOGOJF 383.2653029056801 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0142201 0.9319929189633863
0.9907537932561016 InChI=1S/C30H46O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-10,23-24,31-32H,11-19H2,1-7H3 1060.0;1392.0;348.0;1044.0;448.0;1144.0;1056.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C]=[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];145.1014:[C]=1[C]=[C]C(=[C][C])C([C])([C][C])[C]1;183.1742:[C]([C]C([C])([C])[C][O])[C]([C])[C][C][C][C];251.2367:[C]([C])C1([C])[C]2[C]C([C])([C][C]C2([C])[C][C][C]1[C])[C][O];407.3277:[C]=1[C]=C2C(=[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C23[C])C5([C])[C][C][C](C([C])([C])C15)[O];408.3333:[C]=1[C]=C2C(=[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C23[C])C5([C])[C][C][C](C([C])([C])C15)[O] 438.349780712 CNP0105138 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;145.1014:[C11H12]+H+;183.1742:[C12H22O]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA WDJWPKSFUUKJFX 381.3789465595401 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0105138 0.9327035680051552
0.928074936953459 InChI=1S/C30H46O2/c1-19(16-20(2)26(3,4)18-31)21-8-9-22-23-10-11-24-27(5,6)25(32)12-13-30(24)17-29(23,30)15-14-28(21,22)7/h10,16,21-22,24-25,31-32H,1,8-9,11-15,17-18H2,2-7H3 708.0;348.0;796.0;448.0;708.0;1044.0;1244.0 2 95.0858:C([C])(=[C])C([C])([C])[C];109.1017:[C](=[C])[C]=C([C])[C]([C])[C];121.1014:[C](=[C])[C]=C([C])C([C])([C])[C];135.1166:[C]1[C][C]([C]=[C])C([C])([C][C])[C]1;145.1014:[C]1[C][C](C(=[C])[C]=[C][C])[C]([C])[C]1;407.3277:[C]1[C][C](C(=[C])[C]=C([C])[C]([C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]=C3[C]12)[O];408.3333:[C]1[C][C](C(=[C])[C]=C([C])[C]([C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]=C3[C]12)[O] 438.349780712 CNP0275379 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA ZWDZALXOHOMIAI 357.25146266700096 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0275379 0.9570870356226496
0.9047796930165728 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,20-23,25,31H,1,8-11,14-18H2,2-7H3 1392.0;348.0;1244.0;448.0;1044.0;1044.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C](C(=[C])[C])[C][C]1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];407.3277:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C]=[C]C5([C])[C]14)=O)C(=[C])[C];408.3333:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C]=[C]C5([C])[C]14)=O)C(=[C])[C] 438.349780712 CNP0292225 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H10+2H]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA SWXIPZXTCYKJSD 348.2842342264225 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0292225 1.0
0.855005062987381 InChI=1S/C25H46N2O4/c1-3-26-17-24(31,16-23(29)30)12-6-4-5-7-19-8-9-21-15-20(19)10-13-25(21)14-11-22(28)18(2)27-25/h18-22,26-28,31H,3-17H2,1-2H3,(H,29,30) 348.0;1201.0;1044.0;796.0;1044.0;696.0;796.0;1001.0;1001.0;908.0;796.0 2 95.0858:[C]1[C][C]([C])[C][C][C]1;109.1017:[C]([C])[C]1[C][C][C][C][C]1;112.0755:[C]1[C][C]([C]([C])[N][C]1)[O];121.1014:[C]1[C][C][C]2[C][C][C][C]1[C]2;135.1166:[C]1[C][C]([C])[C]2[C][C][C][C]1[C]2;145.1014:[C]([C])[N][C]C([C])([C][C]=O)[O];183.1742:[C]1[C][C][C][C]C12[C][C][C]([C]([C])[N]2)[O];251.2367:[C]([C])[C]1[C][C][C]2[C][C]1[C][C]C32[C][C][C]([C]([C])[N]3)[O];265.1802:[C]([C][C][C]C([C]C(=O)[O])([C])[O])[C][C]1[C][C][C][C][C]1[C];407.3277:[C]([C])[N][C]C([C][C][C][C][C][C]1[C][C][C]2[C][C]1[C][C]C2([C][C])[N][C][C])([C]C(=O)[O])[O];408.3333:[C]([C])[N][C]C([C][C][C][C][C][C]1[C][C][C]2[C][C]1[C][C]C2([C][C])[N][C][C])([C]C(=O)[O])[O] 438.345757952 CNP0111253 C25H46N2O4 95.0858:[C7H11]+;109.1017:[C8H13]+;112.0755:[C6H11NO-H]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C7H12NO2+2H]+H+;183.1742:[C11H19NO+H]+H+;251.2367:[C16H28NO]+H+;265.1802:[C16H27O3-2H]+;407.3277:[C24H44N2O3-H]+;408.3333:[C24H44N2O3]+ UHFFFAOYSA HUWYQTFAKWTNMD 329.1240795087336 95.0858_475.7;109.1017_209.3;112.0755_380.6;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;265.1802_104.7;407.3277_999.0;408.3333_309.2 11 22 1820 1820_CNP0111253 0.8694620624319485
0.8049269140220623 InChI=1S/C30H46O2/c1-23(11-7-12-24(2)15-9-17-27-21-29(31)32-22-27)13-8-14-25(3)18-19-28-26(4)16-10-20-30(28,5)6/h11,14-15,21H,7-10,12-13,16-20,22H2,1-6H3 796.0;808.0;1508.0;808.0;696.0;348.0;708.0;796.0;796.0 2 95.0858:[C]([C])C([C])=[C][C][C];101.0594:[C]([C])[C][C]O[C]=O;109.1017:[C]([C][C]=[C][C])C([C])=[C];111.0445:[C]([C])C1=[C]C(=O)O[C]1;121.1014:[C]([C][C]=C([C])[C])C([C])=[C];135.1166:[C]([C][C]=C([C])[C][C])C([C])=[C];396.3796:[C]([C][C]C([C])=[C][C][C]C(=[C])[C])=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];407.3277:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=O)=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];408.3333:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=O)=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C] 438.349780712 CNP0243486 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H6O2+2H]+H+;109.1017:[C8H12]+H+;111.0445:[C6H7O2]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA KXWZPQATWYDKBN 309.847088768908 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0243486 0.8120301106357424
0.8037940505177695 InChI=1S/C30H46O2/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24-22(4)18-32-26(31)13-15-29(24)19-30(25,29)17-16-27(23,28)5/h8,21,23-25H,4,7,9-19H2,1-3,5-6H3 796.0;808.0;1508.0;808.0;1044.0;708.0;796.0;1244.0;1244.0;1492.0 2 95.0858:[C]([C][C][C][C])=[C][C];101.0594:[C][C]C(=O)O[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];111.0445:[C][C]C(=O)O[C][C]=[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1014:[C]1[C][C]([C]=[C])C2([C][C])[C][C]2[C]1;396.3796:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C](C(=[C])[C])C4([C][C])[C]C34[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]=[C])C4([C][C][C]=O)[C]C34[C][C]C12[C])=C([C])[C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]=[C])C4([C][C][C]=O)[C]C34[C][C]C12[C])=C([C])[C] 438.349780712 CNP0267330 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H6O2+2H]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H14-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VXHZFEOUKLCDJD 309.411006371037 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0267330 0.8605489987494579
0.755155579485749 InChI=1S/C30H46O2/c1-20-23(32)9-8-22-21-10-11-28(6)24-18-25(2,3)12-13-26(24,4)14-16-29(28,7)27(21,5)15-17-30(20,22)19-31/h19,21-22,24H,1,8-18H2,2-7H3 1492.0;1291.0;1091.0;1044.0;448.0;1492.0;1244.0;1244.0 2 95.0858:[C][C]C([C])([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:C(=[C])(C([C])=O)[C][C]=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C][C]2C(=[C])[C]1;407.3277:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C]C2([C])C(=[C])C1=O;408.3333:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C][C]2C(=[C])C1=O 438.349780712 CNP0206312 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;111.0445:[C6H5O2+H]+H+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA OPYWCXLRJCSBGG 290.6882026121986 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0206312 0.8038969448440091
0.7551158215891192 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-29(6)23(22)11-12-25-28(5)16-15-26(32)27(3,4)24(28)14-18-30(25,29)7/h9,19,22-25H,2,8,10-18H2,1,3-7H3 696.0;1291.0;1091.0;1044.0;448.0;1044.0;1044.0 2 95.0858:[C]([C][C][C]=[C])=[C][C];109.1017:[C][C][C]1[C][C][C][C]1[C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]([C])C(=[C])[C]1[C][C][C]([C])[C]1;396.3796:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]C32[C])=[C][C];407.3277:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C32[C])=O)=[C][C];408.3333:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C32[C])=O)=[C][C] 438.349780712 CNP0282760 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA YUCYVZOBBNKHJW 290.6728982804491 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0282760 0.8117933909997528
0.7519344959226781 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,19,21-23,25H,8,10,12-18H2,1-7H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C12[C])=[C][C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C] 438.349780712 CNP0113237 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ZDQRDEJLQISWGS 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0113237 0.8167895566937673
0.7519344959226781 InChI=1S/C30H46O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,19,21-23,25H,8,10,12-18H2,1-7H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]([C][C][C][C][C][C])=C([C])[C];396.3796:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0201953 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA FKSBBGKUFRQNEB 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0201953 0.823214607256658
0.7519344959226781 InChI=1S/C30H46O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-24H,7,9-17,19H2,1-6H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]([C][C][C][C][C][C])=C([C])[C];396.3796:[C]([C][C][C][C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0369574 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ONSRPEFIZJATHF 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0369574 0.841011426613212
0.7518324457157485 InChI=1S/C30H46O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-23,25H,1,8-17H2,2-7H3 1044.0;1291.0;1091.0;1044.0;448.0;1044.0;1044.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C][C]([C]=[C])[C]C1([C])[C];135.1166:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])C([C][C]C5([C])[C]14)=O)C(=[C])[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]=[C] 438.349780712 CNP0334480 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA UULYNHWOJRYOFT 289.4090015986814 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0334480 0.8249154786680208
0.7507550373399271 InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3 696.0;708.0;808.0;1044.0;908.0;908.0;1156.0;1408.0;696.0 2 95.0858:[C]([C])([C])C(=[C])[C][C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]([C])([C])C(=[C])[C][C][C][C];135.1166:[C]([C])([C])C(=[C])[C][C][C]([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C][C][C][C]([C])[C]([C]C(=[C])[C]([C])[C])[O];251.2367:[C]1[C][C]([C]([C])[C]([C]C(=[C])[C]([C])[C])[O])C([C])([C])[C]1[C];407.3277:[C]=1[C][C]2[C]([C])C([C][C]C2([C])C3=[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C(=[C])[C][C])=O;408.3333:[C]=1[C][C]2[C]([C])C([C][C]C2([C])C3=[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C(=[C])[C][C])=O 438.349780712 CNP0110303 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H22O]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA NNWAYAOFBKDQIA 288.9942659961713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0110303 0.8607845058301035
0.7493323368520746 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h10,18-19,21-23,25H,8-9,11-17H2,1-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:[C][C]=C([C]([C])[C])[C];109.1017:[C]1[C]=C([C]([C])[C])[C][C]1;121.1014:[C]1[C]=C([C]([C])[C])[C][C]1[C];135.1166:[C]1[C]=C([C]([C])[C])[C][C]1[C][C];396.3796:[C]1[C][C]2[C]3C(=[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C][C]2[C]3C(=[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C][C];408.3333:[C]1[C][C]2[C]3C(=[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]([C])[C] 438.349780712 CNP0112292 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA MYASDPVYQHKPFE 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0112292 0.8078611612080947
0.7493323368520746 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C](C(=[C])[C])[C][C]1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];396.3796:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)C(=[C])[C] 438.349780712 CNP0281123 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA MHAVMNJPXLZEIG 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0281123 0.8244784470969377
0.7493323368520746 InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h18-20,22-23H,8-17H2,1-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:[C][C]C([C])([C])[C]=[C];109.1017:[C]1[C]C([C])([C])[C]=[C][C]1;121.1014:[C]1[C]C([C])([C])[C]=[C][C]1[C];135.1166:[C]1[C]C([C])([C])[C]=[C][C]1[C][C];396.3796:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C][C]2C3=[C][C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0286557 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA PCFKKLCSRWDCKO 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0286557 0.8092494340191526
0.7478302975543729 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-23,25H,9-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])([C])[C][C][C]=[C];109.1017:[C]1[C][C]([C]([C])[C])[C][C]1;121.1014:[C]1[C][C]([C]([C])[C])[C][C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C]=C2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C][C];408.3333:[C]1[C]=C2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]([C])[C] 438.349780712 CNP0110736 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA NLHKXQQHNGNPBK 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0110736 0.8093762903297251
0.7478302975543729 InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-23H,9-18H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C]C([C])([C])[C][C][C]1;121.1014:[C]1[C]C([C])([C])[C][C][C]1[C];135.1166:[C]1[C]C([C])([C])[C][C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0188941 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA QGPIUZIWMRUUCS 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0188941 0.8099922688456435
0.7478302975543729 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h9,18-22,25H,8,10-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C]([C])[C])[C][C]1;121.1014:[C]1[C][C]([C]([C])[C])[C][C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C][C]1[C][C];396.3796:[C]=1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])C14)[C]([C])[C];407.3277:[C]=1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])C14)=O)[C])[C][C];408.3333:[C]=1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])C14)=O)[C]([C])[C] 438.349780712 CNP0247595 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ATPZIPUWPLGOBN 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0247595 0.8233487974970777
0.7478302975543729 InChI=1S/C30H46O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-23,25H,9-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C]([C])[C]([C])[C][C]1;121.1014:[C]1[C][C]([C])[C]([C])[C][C]1[C];135.1166:[C]1[C][C]([C])[C]([C])[C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0291186 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA TWHPXTKPYPWOTN 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0291186 0.8099922688456435
0.7472130910456646 InChI=1S/C30H46O2/c1-25(2)20-9-13-29(6)21-8-12-27(4)17-16-26(3,19-31)18-23(27)30(21,7)14-10-22(29)28(20,5)15-11-24(25)32/h8,19-20,22-23H,9-18H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1392.0 2 95.0858:[C][C]=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C];407.3277:[C]1[C]=C2C3([C])[C][C][C]4[C]([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C]C([C])([C][C]C15[C])[C])=O;408.3333:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O 438.349780712 CNP0135181 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA FRJNLOYQCMSRFK 287.63083569121454 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0135181 0.8175392906423596
0.7461979924271824 InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3 1392.0;1044.0;796.0;1044.0;696.0;1156.0;1156.0;1539.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C][C][C]1[C][C][C][C]1[C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];145.1014:[C]=1[C]C(=C([C])[C])[C]C1[C][C][C];183.1742:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O];251.2367:[C]1[C][C](C([C])([C])[C]([C][C][C]([C])[C]([C])[C][C])[C]1[C])[O];407.3277:[C]=1[C]C(=C([C])[C])C(C1[C]2[C][C]C3([C])[C]2[C][C][C]4C([C])([C][C])[C]([C][C]C43[C])[C]([C])[C])=O;408.3333:[C]=1[C]C(=C([C])[C])C(C1[C]2[C][C]C3([C])[C]2[C][C][C]4C([C])([C][C])[C]([C][C]C43[C])[C]([C])[C])=O 438.349780712 CNP0128703 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA PTTPQVVXFQBCKP 287.2400854923196 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0128703 0.8783587417561743
0.7439643549632483 InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3 1044.0;1516.0;808.0;1044.0;708.0;1244.0;1392.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C]=[C][C]([C][C])C([C])([C])[C]1;396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C][C][C]=C([C])[C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C]=C([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C]=C([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0142211 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA WAGHSYJXJAHWPX 286.38027318699244 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0142211 0.81833725321083
0.7439643549632483 InChI=1S/C30H46O2/c1-19(2)15-21-16-20(17-32-21)22-9-11-28(6)24-8-7-23-26(3,4)25(31)10-12-29(23)18-30(24,29)14-13-27(22,28)5/h15,20-24H,7-14,16-18H2,1-6H3 1044.0;1516.0;808.0;1044.0;708.0;1244.0;1392.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C][C][C]=C([C])[C])[C];407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C][C]=C([C])[C])=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C][C]=C([C])[C])=O 438.349780712 CNP0421635 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA RSAYSUCTFDTOCD 286.38027318699244 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0421635 0.8361038359163026
0.7433684151651593 InChI=1S/C30H46O2/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)31)9-8-19-24-20(30(7)18-32-30)10-13-26(24,3)16-17-28(19,29)5/h8,20-22,24H,9-18H2,1-7H3 1044.0;1516.0;808.0;1044.0;708.0;1392.0;1392.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;135.1166:[C]1[C]=[C]C([C])([C][C])[C]([C])[C]1;396.3796:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14)[C]([C])[C];407.3277:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C][C];408.3333:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C][C] 438.349780712 CNP0319843 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA AIGGYZGIEJLNPJ 286.1508732150164 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0319843 0.8607182155411769
0.7428283130785336 InChI=1S/C30H46O2/c1-19(23-13-15-26(2,3)32-23)20-11-17-30(8)22-9-10-24-27(4,5)25(31)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,12,19-20,23-24H,10-11,13-18H2,1-8H3 1060.0;1044.0;1516.0;1068.0;1044.0;1068.0;1244.0;1244.0;1408.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C]([C])[C][C])OC1([C])[C];251.2367:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])C2([C])[C][C])OC1([C])[C];396.3796:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C][C]([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0314116 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA IZNBWUZIKMUEPG 285.942967309196 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0314116 0.819132316498995
0.7394748628536227 InChI=1S/C30H46O2/c1-19-18-32-30-17-16-27(5)22(28(30,6)14-10-20(19)30)8-9-23-26(27,4)15-11-21-25(2,3)13-12-24(31)29(21,23)7/h12-13,19-23H,8-11,14-18H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1439.0;1439.0 2 95.0858:[C](=[C])C([C])([C])[C][C];109.1017:[C](=[C])C([C])([C])[C][C][C];121.1014:[C]1=[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C]([C])[C])C4([C])[C][C][C](C([C])([C])[C]=[C])[C]([C])[C]14;407.3277:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C][C])C4([C])[C][C][C]5C([C])([C])[C]=[C]C(C5([C])[C]14)=O;408.3333:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C][C])C4([C])[C][C][C]5C([C])([C])[C]=[C]C(C5([C])[C]14)=O 438.349780712 CNP0418376 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VOCLEAMVINKHOU 284.6520963351741 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0418376 0.8668746032658037
0.7393148931928561 InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1539.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C]([C])[C]([C])[C][C]1;121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C]=[C])[C]1[C];396.3796:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C]=[C][C]3[C]4[C]([C])[C]([C])[C][C]C4([C][C]C23[C])[C])[C]([C])[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]([C])[C]([C])[C][C][C]5[C][C]C34[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]([C])[C]([C])[C][C][C]5[C][C]C34[C])C12[C])=O 438.349780712 CNP0115828 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA PKMBOLUTQNQQBP 284.59051790759713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0115828 0.8151860439161605
0.7393148931928561 InChI=1S/C30H46O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-22H,8,10-12,14-19H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1539.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C]C([C])([C])[C][C][C]1;121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C]=[C])[C]1[C];396.3796:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C]=[C][C]3[C]4[C]C([C])([C])[C][C]C4([C][C]C23[C])[C])[C]([C])[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])C12[C])=O 438.349780712 CNP0247701 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA BFSRJRKZZSIEFP 284.59051790759713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0247701 0.8151860439161605
0.7366134621233581 InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h9,17,19,22-25,32H,10-16H2,1-8H3 1392.0;1392.0;796.0;1144.0;696.0;796.0;796.0;1492.0 2 95.0858:[C]([C]=[C][C])[C]([C])[C];109.1017:[C]1[C]=[C][C]([C])[C][C]1[C];121.1014:[C]1[C]=C([C])[C]([C])[C][C]1[C];135.1166:[C]1[C]=C([C])[C]([C])[C]C1([C])[C];183.1742:[C]1[C][C](C([C])([C])[C]([C][C])C1([C])[C])[O];251.2367:[C]1[C][C](C([C])([C])[C]([C][C][C]([C])[C]([C])[C][C])[C]1[C])[O];407.3277:[C]1[C]=C([C])[C]([C])[C]2C3=[C]C([C]4C([C])([C][C])[C]([C][C]C4([C])C3([C])[C][C]C12[C])[C]([C])[C])=O;408.3333:[C]1[C]=C([C])[C]([C])[C]2C3=[C]C([C]4C([C])([C][C])[C]([C][C]C4([C])C3([C])[C][C]C12[C])[C]([C])[C])=O 438.349780712 CNP0167301 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA AVQRRLINRHUOJJ 283.5506339904209 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0167301 0.8857175556386978
0.73600741995055 InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3 1592.0;1044.0;796.0;1044.0;696.0;796.0;796.0;1592.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];183.1742:[C]([C])C1([C])[C][C][C]([C])[C]([C][C][O])[C]1;251.2367:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C]([C][C]C([C])([C])C12[C])[O];407.3277:[C]1[C][C](C(=[C])[C])[C]2[C]([C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]3)=O;408.3333:[C]1[C][C](C(=[C])[C])[C]2[C]([C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]3)=O 438.349780712 CNP0181545 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H20O+2H]+H+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA OVNLBUJGQPXGOJ 283.3173452288643 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0181545 0.9283340907924308
0.7342491683608041 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h8-9,11,19-23,31H,10,12-18H2,1-7H3 696.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1492.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];121.1014:[C](=[C][C]([C])[C])[C][C]([C])[C];135.1166:[C](=[C][C]([C])[C][C])[C][C]([C])[C];145.1014:[C]=1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;183.1742:[C](=[C][C]([C])[C]([C])[C][C])[C]([C]([C])[C])[O];251.2367:[C](=[C][C]([C])[C]1[C][C][C]([C])C1([C])[C][C])[C]([C]([C])[C])[O];407.3277:[C](=[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C];408.3333:[C](=[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C] 438.349780712 CNP0436157 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA YJQZBDACDQASEU 282.6405270893343 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0436157 0.8283690838687476
0.7337994112065479 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3 696.0;796.0;1044.0;448.0;1044.0;1044.0;1244.0 2 95.0858:[C]([C]=[C][C][C])=[C][C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]([C]=[C][C]([C])[C][C])=[C][C];135.1166:[C]([C]=[C][C]([C])[C][C][C])=[C][C];145.1014:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];407.3277:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])C([C])([C][C])C3[C][C]C12[C])=C([C])[C]=O;408.3333:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O])=[C][C] 438.349780712 CNP0357151 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H44O-H]+;408.3333:[C29H45O-H]+ UHFFFAOYSA YWWKREGHNURJMN 282.46739839594403 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0357151 0.8585867430419812
0.7319723932392664 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h9,12-13,18,20-22,24-25,31H,10-11,14-17H2,1-8H3 1392.0;1392.0;796.0;1392.0;696.0;1156.0;1156.0;1392.0 2 95.0858:[C]([C])([C])[C][C][C]=[C];109.1017:[C][C]=[C][C][C][C]([C])[C];121.1014:[C]([C])([C])[C]1[C][C][C]([C])[C]1;135.1166:[C]([C])([C])[C]1[C][C]C([C])([C])[C]1;183.1742:[C]([C][C]([C])[C][C]([C][C]([C])[C])[O])[C][C];251.2367:[C]([C])[C]([C])[C]([C])[C][C]C1([C])[C][C]([C]([C]([C])[C])[C]1)[O];407.3277:[C]1[C]=C2[C]([C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O)[C];408.3333:[C]1[C]=C2[C]([C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O)[C] 438.349780712 CNP0342618 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H22O]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA MITPIWCYKUNMFY 281.7641094532722 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0342618 0.8806593954523299
0.7307101541403765 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3 796.0;796.0;1044.0;448.0;1156.0;1156.0;1408.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]([C]([C])[C])C([C])([C][C])C3=[C][C]C12[C])=C([C])[C]=O;408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])[O])=[C][C] 438.349780712 CNP0369687 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;407.3277:[C29H44O-H]+;408.3333:[C29H45O-H]+ UHFFFAOYSA RMOSHOXMAZYZOK 281.2782254514974 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0369687 0.8546049090077836
0.7302909937893639 InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9-10,14,20-21,24-25,31H,11-13,15-18H2,1-8H3 1060.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1408.0;1144.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]([C]=C([C])[C])[C][C][C];121.1014:[C]([C]=C([C])[C])[C][C]([C])[C];135.1166:[C]([C]=C([C])[C])[C][C]([C])[C][C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C]([C])[O])C([C])([C])[C]1[C];251.2367:[C]([C]=C([C])[C])[C]([C]([C])[C]1[C][C][C]([C])C1([C])[C][C])[O];407.3277:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O;408.3333:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O 438.349780712 CNP0143921 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA UHHCPWWWCZXVHN 281.1168746353846 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0143921 0.8481686898739534
0.7302909937893639 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,12,17,20-22,25,31H,10-11,13-16,18H2,1-8H3 1060.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1408.0;1144.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:C([C])([C])=[C][C][C][C]([C])[C];135.1166:C([C])([C])=[C][C][C][C]([C])[C][C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C][C][O])C([C])([C])[C]1[C];251.2367:[C]1[C][C]([C]([C])[C][C]([C]=C([C])[C])[O])C([C])([C][C])[C]1[C];407.3277:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0317415 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA YVQAUEKMAUFOCE 281.1168746353846 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0317415 0.8548638475014155
0.7222812927943063 InChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3 696.0;696.0;796.0;696.0;960.0;696.0;1408.0;1492.0 2 95.0858:[C]([C])C([C])=[C][C]=[C];109.1017:[C]([C][C]C([C])=[C])=[C][C];121.1014:[C]([C])C([C])=[C][C]=[C][C][C];135.1166:[C]([C][C]C([C])=[C][C]=[C])=[C][C];145.1014:[C][C][C]C([C])=[C][C]=[C]C([C])=[C];183.1742:[C]([C])(C([C])([C])[C]([C])[O])C([C])([C])[C][C];407.3277:[C]([C][C]C([C])=[C][C]=[C]C([C])=C1C([C][C]2C([C])([C][C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C];408.3333:[C]([C][C]C([C])=[C][C]=[C]C([C])=C1C([C][C]2C([C])([C][C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C] 438.349780712 CNP0287927 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H14]+H+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA YSFGMSKQXKVXAR 278.0336350368637 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0287927 0.8480408991793392
0.721579330281537 InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3 1672.0;796.0;796.0;808.0;908.0;1836.0;1572.0;1672.0;708.0;348.0 2 95.0858:[C][C][C]C([C])=[C][C];109.1017:[C]([C][C]C([C])=[C])[C][C];111.0445:[C]([C])c([c][c][O])[c][O];121.1014:[C][C][C]C([C])=[C][C][c][c];135.1166:[C]([C][C]C([C])=[C][C][c])[C][C];141.0214:[c]1[c][c]c2c([c]1)c([c][c][c]2)[O];159.0318:[c]1[c][c]c2c([c]1)c([c][c]c2[O])[O];251.2367:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][c][c][O])[C]([C])[C];407.3277:[c]1[c][c]c2c([c]1)c(c([C][C]=C([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C][C][C][C])[c][c]2)[O];408.3333:[c]1[c][c]c2c([c]1)c(c([C][C]=C([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C][C][C][C])[c][c]2)[O] 438.349780712 CNP0092120 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;111.0445:[C6H6O2]+H+;121.1014:[C9H13]+;135.1166:[C10H16-H]+;141.0214:[C10H5O]+;159.0318:[C10H7O2]+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA AEFNZGGBWOQYID 277.7634228757128 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;141.0214_116.6;159.0318_97.5;251.2367_111.8;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0092120 0.7426822641666632
0.7182249422038436 InChI=1S/C30H46O2/c1-18(2)19-10-12-27(5)20(19)11-13-29(7)22(27)9-8-21-23-24-26(3,4)14-16-30(23,25(31)32-24)17-15-28(21,29)6/h18,21-24H,8-17H2,1-7H3 1144.0;808.0;1492.0;1068.0;1144.0;1068.0;1492.0;796.0;796.0;1244.0 2 95.0858:[C]1[C][C]=C([C])[C]1[C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1[C]C([C][C])=[C][C]1[C];111.0445:[C]([C])([C]([C])[C])O[C]=O;121.1014:[C]1[C]C([C]([C])[C])=[C][C]1[C];135.1166:[C]1[C]C([C]([C])[C])=C([C])[C]1[C];145.1014:[C]1[C][C]=C2[C][C][C]([C])[C]C12[C];396.3796:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C][C])[C]=O;408.3333:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C][C])[C]=O 438.349780712 CNP0279124 C30H46O2 95.0858:[C7H9+H]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PWFUNAZBASMUDL 276.4721908863623 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0279124 0.8298025612260842
0.7176211285074586 InChI=1S/C30H46O2/c1-2-3-4-5-6-7-8-9-11-16-25-19-20-28(26(23-25)24-29(31)32)30(21-14-15-22-30)27-17-12-10-13-18-27/h7-8,10,12-13,17-18,25-26,28H,2-6,9,11,14-16,19-24H2,1H3,(H,31,32) 1256.0;796.0;1144.0;796.0;808.0;908.0;1244.0;1244.0;1244.0;348.0 2 95.0858:[C]([C])[C][C][C][C]=[C];101.0594:[C][C][C][C]C(=O)[O];109.1017:[C]([C])[C][C][C][C]=[C][C];111.0445:[C]([C])[C][C][C]C(=O)[O];121.1014:[C]([C])[C][C]=[C][C][C][C][C];135.1166:[C]([C])[C][C][C]=[C][C][C][C][C];145.1014:[c]1[c][c][c]c([c]1)[C]2[C][C][C][C]2;251.2367:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]([C])[C][C][C][C]=O;407.3277:[C]([C])[C][C][C][C]=[C][C][C][C][C]1[C][C][C]([C]([C]1)[C][C]=O)C2([C][C][C][C]2)c3[c][c][c][c][c]3;408.3333:[C]([C])[C][C][C][C]=[C][C][C][C][C]1[C][C][C]([C]([C]1)[C][C]=O)C2([C][C][C][C]2)c3[c][c][c][c][c]3 438.349780712 CNP0422510 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H14-H]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H13]+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA JXFMSYQRXUUOOG 276.23975995042946 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;251.2367_111.8;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0422510 0.7865081950358302
0.7147373573686353 InChI=1S/C30H46O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,22-25,32H,9-11,13-15,17H2,1-8H3 1392.0;796.0;1144.0;696.0;796.0;960.0;1044.0;1492.0 2 95.0858:[C][C]C([C]([C])[C])=[C];109.1017:[C]1[C]C([C][C])=[C][C]1[C];121.1014:[C]1[C]C([C]([C])[C])=[C][C]1[C];135.1166:[C]1[C]C([C]([C])[C])=C([C])[C]1[C];145.1014:[C]1[C][C]=C2[C]=[C][C]([C])[C]C12[C];183.1742:[C]([C])[C]C1([C])[C][C][C](C([C])([C])[C]1)[O];407.3277:[C]1[C][C]2C3([C])[C][C]C([C]([C])[C])=C3[C]=[C]C2([C])C4([C])[C]C([C]([C]([C])[C])C([C])([C][C])[C]14)=O;408.3333:[C]1[C][C]2C3([C])[C][C]C([C]([C])[C])=C3[C]=[C]C2([C])C4([C])[C]C([C]([C]([C])[C])C([C])([C][C])[C]14)=O 438.349780712 CNP0196193 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H15]+;145.1014:[C11H13]+;183.1742:[C12H21O+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA INOQPWGBFWQEMR 275.12968638166853 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0196193 0.8560313156529722
0.7039062185501764 InChI=1S/C30H46O2/c1-25(2)12-8-13-27(5)20(25)11-14-29(7)21(27)10-9-19-22-23-26(3,4)15-17-30(22,24(31)32-23)18-16-28(19,29)6/h8,12,19-23H,9-11,13-18H2,1-7H3 1392.0;808.0;1492.0;1068.0;1144.0;1068.0;1492.0;796.0;796.0 2 95.0858:[C](=[C])C([C])([C])[C][C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1=[C][C][C]([C])[C][C]1[C];111.0445:[C]([C])([C]([C])[C])O[C]=O;121.1014:[C]1=[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]=[C][C]C5([C])[C]14;407.3277:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]=[C][C]C5([C])[C]14)[C]=O;408.3333:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]=[C][C]C5([C])[C]14)[C]=O 438.349780712 CNP0120451 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NIRLSRFPHWSSHG 270.9603676864069 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0120451 0.8375788830618749
0.7028583700002772 InChI=1S/C30H46O2/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23-30(7,25(31)32-23)22(27)11-15-29(21,28)6/h19-24H,1,8-17H2,2-7H3 1044.0;808.0;1068.0;1044.0;796.0;1068.0;796.0;796.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];111.0445:[C][C][C]1[C]([C])C(=O)O1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14)C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14)[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14)[C]=[C] 438.349780712 CNP0301349 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NSMXRZALRASABN 270.5570107890277 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0301349 0.852083739817112
0.7028583700002772 InChI=1S/C30H46O2/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24-30(7,25(31)32-24)23(27)12-17-29(22,28)6/h19-24H,1,8-17H2,2-7H3 1044.0;808.0;1068.0;1044.0;796.0;1068.0;796.0;796.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C][C]([C][C])[C]1[C];111.0445:[C][C][C]1[C]([C])C(=O)O1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];396.3796:[C]1[C][C]2C3([C])[C][C][C](C(=[C])[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14;407.3277:[C]1[C][C]2C3([C])[C][C][C]([C]=[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14;408.3333:[C]1[C][C]2C3([C])[C][C][C]([C]=[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14 438.349780712 CNP0388896 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA UDOGJERUGCSNPD 270.5570107890277 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0388896 0.852083739817112
0.69892403818139 InChI=1S/C30H46O2/c1-18(2)21-9-13-28(7)25-22(32-23(31)10-12-27(21,25)6)16-29-17-30(28,29)15-14-26(5)11-8-19(3)20(4)24(26)29/h19-22,24-25H,1,8-17H2,2-7H3 1392.0;808.0;1492.0;1068.0;1044.0;1068.0;1492.0;1244.0;1244.0 2 95.0858:C(=[C])([C])[C][C]([C])[C];101.0594:[C][C]C(=O)O[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];111.0445:[C]([C]C(=O)O[C])[C][C];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1[C][C][C]([C])[C]C1([C])[C][C];396.3796:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C])[C]([C][C]C53[C])C(=[C])[C];407.3277:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C][C]=O)[C]([C][C]C53[C])[C]=[C];408.3333:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C][C]=O)[C]([C][C]C53[C])[C]=[C] 438.349780712 CNP0318819 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NIBNZFYWFTYEOH 269.0425363204803 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0318819 0.8315226754219746
0.6979357038493629 InChI=1S/C30H46O2/c1-20-9-8-10-21-27(20,4)12-11-22-28(21,5)16-18-30(7)23-19-26(3,24(31)32)14-13-25(23,2)15-17-29(22,30)6/h8-9,21-23H,1,10-19H2,2-7H3,(H,31,32) 1639.0;1144.0;696.0;808.0;1044.0;908.0;696.0;696.0;1492.0 2 95.0858:[C](=[C])C(=[C])[C]([C])[C];101.0594:C([C])([C])([C])C(=O)[O];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1=[C][C][C]C([C])([C])C1=[C];135.1166:[C]1=[C][C][C]C([C])([C][C])C1=[C];145.1014:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];251.2367:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C][O];407.3277:[C]1=[C][C][C]2C([C])([C][C][C]3C2([C])[C][C]C4([C])[C]5[C]C([C])([C][C][C]5[C][C]C34[C])[C]=O)C1=[C];408.3333:[C]1=[C][C][C]2C([C])([C][C][C]3C2([C])[C][C]C4([C])[C]5[C]C([C])([C][C][C]5[C][C]C34[C])[C]=O)C1=[C] 438.349780712 CNP0384307 C30H46O2 95.0858:[C7H9+H]+H+;101.0594:[C5H8O2]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;145.1014:[C11H14-H]+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA OILYITYWDFELBV 268.6620887168851 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0384307 0.8880668168598574
0.6961415552033924 InChI=1S/C30H46O2/c1-18-10-15-30-17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32-25(30)31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24H,9-17H2,1-7H3 1392.0;808.0;1492.0;1068.0;1392.0;1068.0;1492.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]([C])([C])[C]([C])[C][C]=[C];111.0445:C([C])([C])([C])[C]O[C]=O;121.1014:[C]1[C]=[C][C]([C])C([C])([C])[C]1;135.1166:[C]1[C][C]([C])[C]([C])[C]([C]=[C])[C]1;396.3796:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=O;408.3333:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=O 438.349780712 CNP0310038 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H12]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VYZWWQXICOFCOH 267.97145243042416 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0310038 0.8043605495235193
0.6804054547605322 InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3 1592.0;796.0;1044.0;696.0;1156.0;820.0;1056.0 2 95.0858:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1([C][C][C]([C])C1([C])[C])[C];135.1166:[C]12[C][C]C([C])([C][C]1)C2([C])[C];145.1014:[C][C]c1[c]c([C]([C])[C])[c][c][c]1;407.3277:[C]1[C]c2[c]c([C]([C])[C])c([c]c2C3([C])[C][C][C]C([C])([C])[C]13)O[C]4[C][C]([C])C([C])([C])[C]4[C];408.3333:[C]1[C]c2[c]c([C]([C])[C])c([c]c2C3([C])[C][C][C]C([C])([C])[C]13)O[C]4[C][C]([C])C([C])([C])[C]4[C] 438.349780712 CNP0341390 C30H46O2 95.0858:[C7H13-2H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H13]+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA UIKNKYMMENGHMR 261.91402681095764 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0341390 0.7318369327964788
0.6782395195358902 InChI=1S/C30H46O2/c1-19(2)23-17-24-22(15-21-9-13-30(32,14-10-21)20(3)4)16-27-28(5,6)11-8-12-29(27,7)25(24)18-26(23)31/h9,17-20,22,27,31-32H,8,10-16H2,1-7H3 1492.0;1156.0;808.0;1044.0;908.0;708.0;708.0 2 95.0858:[C]([C])[C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C]=[C][C][C][C]1[C]([C])[C];135.1166:[C]1[C]=C([C][C][C]1[C]([C])[C])[C];251.2367:[C]1[C]=C([C][C]C1([C]([C])[C])[O])[C][C][C][C]C([C])([C])[C];407.3277:[C]1[C][C]C2([C])c3[c][c]c([c]c3[C]([C]C4=[C][C]C([C][C]4)([C]([C])[C])[O])[C][C]2C1([C])[C])[C][C];408.3333:[C]1[C][C]C2([C])c3[c][c]c([c]c3[C]([C]C4=[C][C]C([C][C]4)([C]([C])[C])[O])[C][C]2C1([C])[C])[C][C] 438.349780712 CNP0283290 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA IYKBYZQSSGTINJ 261.0802756813502 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;251.2367_111.8;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0283290 0.7288724021692925
0.67066191786274 InChI=1S/C30H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30(32)28-25-22-19-16-15-17-20-23-26-29(31)4-2/h1-2,5-6,24,27,29-32H,7-23,26H2 896.0;448.0;448.0;1197.0;1197.0;348.0;348.0;696.0 2 95.0858:C(#[C])[C]=[C][C][C][C];109.1017:C(#[C])[C]=[C][C][C][C][C];121.1014:C(#[C])[C]=[C][C][C][C][C][C];135.1166:C(#[C])[C]=[C][C][C][C][C][C][C];183.1742:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][O];251.2367:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C](C#C[C][C])[O];407.3277:C(#[C])[C][C][C][C][C][C][C][C][C]C#C[C]([C]=[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C])[O];408.3333:C(#[C])[C][C][C][C][C][C][C][C][C]C#C[C]([C]=[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C])[O] 438.349780712 CNP0431488 C30H46O2 95.0858:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;183.1742:[C12H22O]+H+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MIFKGQLHVZYZOP 258.1633676026477 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0431488 0.7625397741672267
0.6685163252914511 InChI=1S/C30H46O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,25H,1,9-17H2,2-8H3 1044.0;1539.0;1091.0;1044.0;796.0;1091.0;796.0;796.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];111.0445:C([C][C]=O)([C]([C])[C])=O;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C]14)[C][C])C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O)[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O)[C]=[C] 438.349780712 CNP0199962 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XEMZJOMDKONECD 257.33744713668125 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0199962 0.7804081749118582
0.667341618151173 InChI=1S/C30H46O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h13,15,19-22,24-25,32H,1,9-12,14,16-17H2,2-8H3 1392.0;796.0;1144.0;696.0;796.0;1056.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C]([C]=[C])[C][C]1[C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];407.3277:[C]1[C][C]([C]2[C]([C][C][C]2[C])C(=[C])[C])C([C])([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O;408.3333:[C]1[C][C]([C]2[C]([C][C][C]2[C])C(=[C])[C])C([C])([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O 438.349780712 CNP0279791 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA KWNDBOQDSHKSCT 256.88525752638174 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0279791 0.9081305323291061
0.6655804310614487 InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,25H,10-18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];396.3796:[C]([C]=C([C])[C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])C([C])([C][C])C3[C][C]C12[C];407.3277:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])C([C][C]C4([C])C3[C][C]C12[C])=O;408.3333:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])C([C][C]C4([C])C3[C][C]C12[C])=O 438.349780712 CNP0148288 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PUCBHXZDWTYXPB 256.2073094008784 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0148288 0.7806708233986601
0.6655804310614487 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h12,17,20,22,24-25H,9-11,13-16,18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=C([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0229207 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA BNDKTJICWITGHR 256.2073094008784 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0229207 0.7868138018308822
0.6637314986296765 InChI=1S/C30H46O2/c1-18(2)19-17-24(32)28(6)15-16-29(7)20(25(19)28)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h9,19,21-22,24-25,32H,1,10-17H2,2-8H3 1492.0;796.0;1492.0;696.0;1056.0;1056.0 2 95.0858:[C]([C])[C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];121.1014:C(=[C])([C])[C]1[C][C][C]([C])[C]1;135.1166:C(=[C])([C])[C]1[C][C]C([C])([C])[C]1;407.3277:[C]1[C]=C2[C]([C]([C])C(=[C])[C])[C]([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O;408.3333:[C]1[C]=C2[C]([C]([C])C(=[C])[C])[C]([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O 438.349780712 CNP0118015 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VDMNJFGUWSRDRQ 255.49558474447147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0118015 0.858583027890257
0.6610340360589907 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-22H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;796.0;1091.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:C([C][C]=O)([C]([C])[C])=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C]14)[C][C];407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O 438.349780712 CNP0153334 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA YRHVBEUEHIVQFL 254.4572284539435 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0153334 0.7719469735217603
0.6586773006982002 InChI=1S/C30H46O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-24,26H,9-14,16-17H2,1-8H3 1056.0;1516.0;808.0;1068.0;1068.0;1392.0;1392.0 2 95.0858:[C]([C])=[C][C][C][C][C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:[C]1[C][C]=C([C])[C]([C])[C]1[C];135.1166:[C]1[C][C]=C([C][C])C([C])([C])[C]1;396.3796:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=C([C])[C])[C][C]C23[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C23[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C23[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0167649 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA SZUDMWXOZWGGEJ 253.5500310701576 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0167649 0.7704838531510593
0.6586773006982002 InChI=1S/C30H46O2/c1-18(2)14-20-15-19(3)25-21(32-20)16-28(7)23-9-8-22-26(4,5)24(31)10-11-29(22)17-30(23,29)13-12-27(25,28)6/h14,19-23,25H,8-13,15-17H2,1-7H3 1056.0;1516.0;808.0;1068.0;1068.0;1392.0;1392.0 2 95.0858:[C]([C])=[C][C][C][C][C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:[C]1[C][C]C2([C][C])[C][C]2[C]1;135.1166:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C]([C])[C][C][C]=C([C])[C])[C][C]C4([C])[C]13;407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C5([C])[C]14)=O 438.349780712 CNP0178978 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA JIFKNMPAFUZVMR 253.5500310701576 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0178978 0.7923988084069477
0.6586244589289976 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20,22,24H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1392.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:[C]([C]=O)C([C])([C])[C]=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1C4([C])[C][C][C]C([C])([C])[C]4;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0135895 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;111.0445:[C6H7O2]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA AOHUHSOOBDKJGO 253.5296902565165 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0135895 0.7738729175759606
0.6583859874252131 InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3 1044.0;1516.0;1068.0;1044.0;1068.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=[C][C][C]([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C]=[C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C]=[C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0329858 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NHJZKKCNKMFNLM 253.4378934735853 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0329858 0.7674616976109605
0.6557908474975311 InChI=1S/C30H46O2/c1-25(2)15-16-27(5)12-9-19-29(7)13-10-18-26(3,4)21(31)11-14-28(18,6)23(29)22-24(32-22)30(19,8)20(27)17-25/h9,18,20,22-24H,10-17H2,1-8H3 1392.0;1516.0;1068.0;1044.0;1068.0;1244.0;1392.0 2 95.0858:[C][C]=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C]=C2C3([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]3[C][C]C2([C])[C]4[C]C([C])([C])[C][C]C14[C];407.3277:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O;408.3333:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O 438.349780712 CNP0385330 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA GFKNTGWFDUUSOI 252.43892507343287 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0385330 0.7798193712118008
0.6546057251108598 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21,23-24H,3,8-18H2,1-2,4-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1044.0;1044.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];396.3796:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])C4([C][C])[C]C34[C][C]C12[C])[C][C]([C])[C];407.3277:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C];408.3333:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C] 438.349780712 CNP0316186 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA HBVWCDMEVXNDEQ 251.9827262373049 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0316186 0.7792723243388099
0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h9-10,21-24H,11-18H2,1-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C]=C([C])[C][C]([C])[C]1;121.1014:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C([C])=[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C])=[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C])=[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0133611 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XTJWBCKPPUGGCV 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0133611 0.7763034079027523
0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-24H,1-2,9-18H2,3-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;121.1014:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C(=[C])[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C(=[C])[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C])[C]3C(=[C])[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C])[C]3C(=[C])[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0166870 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA TWBVZVAEDWRAJO 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0166870 0.7633471257627383
0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;121.1014:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C(=[C])[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3[C]=[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3[C]=[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0228915 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA AVJMTAKTBATOTJ 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0228915 0.7723678510889621
0.652581510368458 InChI=1S/C30H46O2/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(32)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-24H,8-15,17-18H2,1-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C][C]=C([C])[C];407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O 438.349780712 CNP0195155 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LQGIBUSCGSTCBO 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0195155 0.7840093645096833
0.652581510368458 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,17,20,22-23,25H,10-16,18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=C([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0238558 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA UIUBIKFYFKOTAH 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0238558 0.7728309400226501
0.652581510368458 InChI=1S/C30H46O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-23H,9-16H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C]C([C])([C])[C]1;109.1017:[C]1[C][C]([C][C])[C]([C])[C]1;121.1014:[C]1[C][C]([C][C])C([C])([C])[C]1;135.1166:[C]1[C][C]([C][C])C([C])([C][C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C]([C])[C])C4([C])[C][C]C23[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C][C]2C(=[C]C(C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])=O)C5([C])[C][C][C]C([C])([C])[C]15;408.3333:[C]1[C][C]2C(=[C]C(C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])=O)C5([C])[C][C][C]C([C])([C])[C]15 438.349780712 CNP0249798 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VDTHVIBNEHUNHK 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0249798 0.7765276431564401
0.652581510368458 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-21,23-24H,1,8-18H2,2-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])C4([C][C])[C]C34[C][C]C12[C])[C]C(=[C])[C];407.3277:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C]=[C];408.3333:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C]=[C] 438.349780712 CNP0282022 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA DJEHHOPRZXJCAP 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0282022 0.7842431074117183
0.6506035769494841 InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22,24-25H,9-16H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1[C][C][C]([C])[C]C1([C])[C][C];396.3796:[C]1[C][C]([C])[C]([C])[C]2C(=[C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3;407.3277:[C]1[C][C][C]([C])[C]2C3=[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])=O;408.3333:[C]1[C][C][C]([C])[C]2C3=[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])=O 438.349780712 CNP0113209 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LZXVZTSHGYUWRT 250.4421466703629 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0113209 0.7707043751713458
0.6506035769494841 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C][C]C([C])([C])[C]2[C][C]C([C])([C]C12[C])C3([C])[C][C]C4([C])[C][C]C([C])([C])[C][C]4C3=[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C]([C])[C][C]C5([C])[C][C]C43[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C]([C])[C][C]C5([C])[C][C]C43[C])C12[C])=O 438.349780712 CNP0169388 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XQIVDOSRZQSWFL 250.4421466703629 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0169388 0.7707043751713458
0.6490254650305936 InChI=1S/C30H46O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-22H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1392.0;1492.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;135.1166:[C][C]=[C][C][C]C([C])([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0115866 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA USPYAWFRYTTWSB 249.8346711650695 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0115866 0.7673187063281838
0.6486730748174125 InChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h12,16,18-22,25H,9-11,13-15,17H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1492.0;1492.0 2 95.0858:[C](=[C])[C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]=[C][C]([C]([C])[C])[C]([C])[C];135.1166:[C]([C])[C]([C])[C]([C]=[C])[C]([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C]=[C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])C([C]C2([C])C4([C])[C]=[C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])C([C]C2([C])C4([C])[C]=[C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0118612 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LPCWWWHNWOLEQM 249.69902272325112 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0118612 0.7758543477473624
0.64808092960871 InChI=1S/C30H46O2/c1-25(2)15-16-30(8)22(18-25)29(7)13-10-20-27(5)14-11-23(31)26(3,4)19(27)9-12-28(20,6)21(29)17-24(30)32/h17,19-20,22H,9-16,18H2,1-8H3 1492.0;1539.0;1091.0;1044.0;1091.0;1539.0;1492.0 2 95.0858:[C]([C])[C]([C])[C][C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];396.3796:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]2[C][C]C3([C])C(=[C][C]C4([C])[C][C]C([C])([C])[C][C]34)C12[C];407.3277:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]3[C][C]C4([C])C(=[C]C(C5([C])[C][C][C]([C])[C][C]45)=O)C13[C];408.3333:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]3[C][C]C4([C])C(=[C]C(C5([C])[C][C][C]([C])[C][C]45)=O)C13[C] 438.349780712 CNP0227379 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA FWMLULGSZKMENN 249.47108343354824 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0227379 0.7705821078168955
0.6478210939714866 InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-23H,9-18H2,1-7H3 1392.0;1539.0;1091.0;1392.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C][C]=[C][C][C]([C])[C][C];121.1014:[C]1[C]=[C][C]C([C])([C][C])[C]1;135.1166:[C]1[C]=[C][C]([C])C([C])([C][C])[C]1;396.3796:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C][C]2C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C][C]2C5([C])[C][C][C][C]([C])[C]15)=O;408.3333:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C][C]2C5([C])[C][C][C][C]([C])[C]15)=O 438.349780712 CNP0198551 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VZPCWSKCBLYYSO 249.3710627803068 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0198551 0.7805942507569831
0.6476509880609922 InChI=1S/C30H46O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h21-23H,1,9-18H2,2-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1392.0 2 95.0858:[C]([C])[C][C]([C])[C]=[C];109.1017:[C]([C])C([C])([C]=[C])[C][C];121.1014:[C]1[C][C]C(=[C])C([C])([C])[C]1;135.1166:[C]1[C][C][C]([C])[C]C1([C])[C]=[C];396.3796:[C]([C])[C]1C([C])([C][C][C]2C1([C])[C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]=[C];407.3277:[C]1[C][C]C(=[C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])C([C]C5([C])[C][C]C34[C])=O)[C]12;408.3333:[C]1[C][C]C(=[C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])C([C]C5([C])[C][C]C34[C])=O)[C]12 438.349780712 CNP0238645 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA FCBRAXAROWCYEP 249.3055825233656 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0238645 0.7611965133571045
0.647474811750124 InChI=1S/C30H46O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-22,25H,9-16H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:C([C])(=[C])[C]([C])[C][C];109.1017:C([C])(=[C])[C]([C])[C][C][C];121.1014:C1([C])=[C][C][C]([C])[C][C]1[C];135.1166:C1([C])=[C][C]C([C])([C])[C][C]1[C];396.3796:[C]1[C][C]2[C]3[C]([C])C([C])=[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2[C]3[C]([C])[C]=[C]C(C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C])[C]=[C]C(C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0117891 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PVKQKARZQXCEBC 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0117891 0.7741182969544521
0.647474811750124 InChI=1S/C30H46O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h17,19,21-22H,9-16,18H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:[C]([C])[C]=[C][C]([C])[C];109.1017:[C](=[C][C]([C])[C])[C]([C])[C];121.1014:[C]1=[C]C([C])([C])[C][C][C]1[C];135.1166:[C]1=[C]C([C])([C])[C][C]C1([C])[C];396.3796:[C]1[C][C]2C3=[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2C3=[C][C]([C])C([C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3=[C][C]([C])C([C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0212204 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA RQDLTMJICUPVHL 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0212204 0.7603764542924459
0.647474811750124 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h19,21-22,24-25H,1,9-17H2,2-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:C(=[C])([C])[C][C][C]([C])[C];121.1014:C(=[C])([C])[C]1[C][C][C]([C])[C]1;135.1166:C(=[C])([C])[C]1[C][C]C([C])([C])[C]1;396.3796:[C]1[C][C]2[C]([C]C(=[C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C];407.3277:[C]1[C][C]2[C]3[C]([C]=[C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C]=[C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0289856 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA KOVFRHJTOSDXPV 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0289856 0.7705838182789922
0.647474811750124 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-22H,9-17H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:[C]([C])([C])[C]=[C][C][C];109.1017:[C]([C])([C])[C]=[C][C]([C])[C];121.1014:[C]([C])([C])C=1[C][C][C]([C])[C]1;135.1166:[C]([C])([C])C=1[C][C]C([C])([C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C];407.3277:[C]1[C][C]2C3=C([C][C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3=C([C][C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0299395 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA JRSBVXYQMNBWIO 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0299395 0.7567996474773158
0.6474733499955156 InChI=1S/C30H46O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-21,23,25H,9-10,12-17H2,1-8H3 1392.0;1539.0;1091.0;1492.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C]=[C][C];109.1017:[C]([C])([C])[C]([C])[C]([C])[C];121.1014:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];135.1166:[C]1[C][C]C(=[C][C])C([C])([C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]C([C])([C][C]C23[C])[C]([C])[C]([C])[C])C4([C])[C][C][C]C([C])([C])[C]14;407.3277:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])C5([C])[C][C]C(C([C])([C])[C]15)=O;408.3333:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])C5([C])[C][C]C(C([C])([C])[C]15)=O 438.349780712 CNP0195995 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MOKIXNUQEWEPPU 249.23720285251144 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0195995 0.7785452899186115
0.6471270677741531 InChI=1S/C30H46O2/c1-18(2)25-19-11-15-29(7)23(28(19,6)17-20(25)31)10-9-22-27(5)14-13-24(32)26(3,4)21(27)12-16-30(22,29)8/h19,21-23H,9-17H2,1-8H3 1392.0;1539.0;1091.0;1492.0;1091.0;1439.0;1439.0 2 95.0858:[C][C][C][C]=C([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];121.1014:C([C])([C])=C1[C][C]([C])[C][C]1;135.1166:C([C])([C])=C1[C]([C])[C]([C])[C][C]1;396.3796:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]([C]=C([C])[C])C([C])([C])[C]14;407.3277:[C]1[C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C(=[C][C])[C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C(=[C][C])[C][C]C5([C])[C]14)=O 438.349780712 CNP0110946 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA HDFDMBHCIVUCNC 249.10390560985184 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0110946 0.7800320733394919
0.6470350664557613 InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h21-23H,8-18H2,1-7H3 1492.0;1539.0;1091.0;1492.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])C([C])([C])[C][C];109.1017:[C]([C])[C]C([C])([C][C])[C];121.1014:[C]1[C][C]=[C]C([C])([C][C])[C]1;135.1166:[C]1[C][C]=C([C])C([C])([C][C])[C]1;396.3796:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C2C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2C5([C])[C][C][C][C]([C])[C]15)=O;408.3333:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2C5([C])[C][C][C][C]([C])[C]15)=O 438.349780712 CNP0309992 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA CDCKBLNAQWOFID 249.06849079122668 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0309992 0.7729936800526027
0.6399409512599324 InChI=1S/C30H46O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12/h15-18,31-32H,13-14H2,1-12H3 1572.0;1572.0;808.0;908.0;1572.0;1572.0;2648.0 2 95.0858:[c][c][c]C([C])([C])[C];109.1017:[c]([C])[c][c]C([C])([C])[C];121.1014:c([C])([c])[c][c]C([C])([C])[C];135.1166:[C]([C])c([c])[c][c]C([C])([C])[C];145.1014:[C]([C][c])c([c])[c][c]C([C])([C])[C];407.3277:[C]([C]c1[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C])c2[c]c(c(c([c]2)C([C])([C])[C])[O])C([C])([C])[C];408.3333:[C]([C]c1[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C])c2[c]c(c(c([c]2)C([C])([C])[C])[O])C([C])([C])[C] 438.349780712 CNP0277127 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA LRRMGPGVHYPBPL 246.337695109622 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0277127 0.697319961145132
0.6146713180615698 InChI=1S/C30H46O2/c31-29(32)24-27(25-30(22-14-15-23-30)28-20-12-7-13-21-28)19-9-5-3-1-2-4-8-16-26-17-10-6-11-18-26/h2,4,7,12-13,20-21,26-27H,1,3,5-6,8-11,14-19,22-25H2,(H,31,32) 896.0;796.0;696.0;796.0;1056.0;1156.0;1244.0;1244.0;348.0 2 89.0591:[C]([C])[C]C(=O)[O];95.0858:[C]([C][C][C][C][C])=[C];101.0594:[C]([C])[C][C]C(=O)[O];109.1017:[C]([C][C][C][C][C])=[C][C];121.1014:[C](=[C])[C][C][C]([C][C])[C][C];135.1166:[C]([C])=[C][C][C][C]([C][C])[C][C];145.1014:[c]1[c][c][c]c([c]1)[C]2[C][C][C][C]2;407.3277:[C]([C][C][C][C][C][C]([C][C]=O)[C]C1([C][C][C][C]1)c2[c][c][c][c][c]2)=[C][C][C][C]([C][C])[C][C];408.3333:[C]([C][C][C][C][C][C]([C][C]=O)[C]C1([C][C][C][C]1)c2[c][c][c][c][c]2)=[C][C][C][C]([C][C])[C][C] 438.349780712 CNP0370344 C30H46O2 89.0591:[C4H6O2+2H]+H+;95.0858:[C7H12-H]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H13]+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA NHZSTQHWVLHTRJ 236.61044889089737 89.0591_145.1;95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0370344 0.7383532213797211
0.6094949210006884 InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3 708.0;1144.0;796.0;1091.0;1091.0;1256.0;696.0;696.0;1592.0 2 95.0858:[C]1[C][C]([C])[C]2[C][C]12;101.0594:[C][C][C]([C])O[C]=O;109.1017:[C]([C])C1([C][C]1)[C]([C])[C];111.0445:[C][C][C][C]([C])C(=O)[O];121.1014:[C]12[C][C][C]3[C][C]1C2([C])[C]3;135.1166:[C]12[C][C]C3([C])[C][C]1C2([C])[C]3;145.1014:[C]12[C][C]([C][C])[C]3[C][C]1C2([C])[C]3;407.3277:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]5[C]([C][C]3C12[C])C5([C])[C]4)[C]OC6([C])[C][C]C7([C][C]67)[C][C];408.3333:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]5[C]([C][C]3C12[C])C5([C])[C]4)[C]OC6([C])[C][C]C7([C][C]67)[C][C] 438.349780712 CNP0194380 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H14-H]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;145.1014:[C11H15-2H]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PLICBZQBAQRVRT 234.6178561080176 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0194380 0.8370827483995195
0.6091058194620038 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19,21,23-24,26-28H,3,10,12-18H2,1-2,4-7H3 348.0;696.0;696.0;1091.0;1091.0;1044.0;796.0;1244.0 2 95.0858:[C]=[C]C(=[C])[C]([C])[C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C]C(=[C])[C][C])[C][C];121.1014:[C](=[C]C(=[C])[C][C])[C]([C])[C];135.1166:[C](=[C]C(=[C])[C]([C])[C])[C]([C])[C];145.1014:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;407.3277:[C](=[C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];408.3333:[C](=[C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 438.349780712 CNP0146285 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H16-H]+;145.1014:[C11H15-2H]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MKNJPGLHIWWFOQ 234.46807607594675 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0146285 0.7606191284889894
0.6048403732717498 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24,26-27H,11-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1392.0;1056.0;1044.0;1056.0 2 95.0858:[C](=[C])[C]([C])[C][C][C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];111.0445:C([C])(=O)O[C][C][C]=[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1166:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];145.1014:[C]1[C]=C2[C][C][C][C]C2([C])[C]=[C]1;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C] 438.349780712 CNP0184530 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;111.0445:[C6H7O2]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PHJBQRYRTHXDED 232.82614304907517 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0184530 0.736435135010733
0.6039133724034363 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1392.0;1244.0;1044.0;1056.0 2 95.0858:[C](=[C])[C]([C])[C][C][C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];111.0445:C([C])(=O)O[C][C][C]=[C];121.1014:[C](=[C][C]([C])[C][C])[C]([C])[C];135.1166:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];145.1014:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 438.349780712 CNP0155157 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;111.0445:[C6H7O2]+;121.1014:[C9H15-2H]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NGEVNHYPVVOXPB 232.4693050364189 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0155157 0.7286370134242883
0.5969624710937859 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,13,19-21,23-24,26H,10-12,14-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1044.0;1044.0;1044.0 2 95.0858:[C](=[C][C][C])[C]([C])[C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];121.1014:[C]=1[C][C]([C][C])C([C])([C])[C]1;135.1166:[C]=1[C][C]([C][C])C([C])([C][C])[C]1;145.1014:[C]=1[C][C]C2([C])[C][C][C]=C([C])C12;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C] 438.349780712 CNP0017689 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA QZSOQOOFGQQOKW 229.7936378452779 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0017689 0.7348733439286984
0.5962699330474239 InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3 708.0;1144.0;1091.0;1044.0;1091.0;1244.0;696.0;696.0 2 95.0858:[C]1[C]=C([C])[C][C][C]1;101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1[C][C][C]([C])[C][C]1[C];111.0445:[C]([C])([C])[C]([C])O[C]=O;121.1014:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;135.1166:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;407.3277:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]OC5([C][C]=C([C])[C][C]5)[C][C])[C]13)[C]C2=[C];408.3333:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]OC5([C][C]=C([C])[C][C]5)[C][C])[C]13)[C]C2=[C] 438.349780712 CNP0003421 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H13]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA CMRBNBQSOJNLFB 229.5270535209264 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0003421 0.7502359422228038
1.0 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,28-29H,2-5,8-21H2,1H3 696.0;348.0;896.0;1060.0;796.0;448.0;908.0;896.0;348.0;696.0;1256.0;696.0;696.0 2 71.0507:[C]([C])[C][C]=O;71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C][C]=O;89.0598:[C]([C][C][O])[C][O];95.0849:[C]([C])[C][C][C]=[C][C];113.1313:[C]([C])[C][C][C][C]=[C][C];149.0247:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;164.1537:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];197.0793:[C]([C])[C]C(C1=C([C][C][C](C1=O)[O])[O])=O;251.2367:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;341.2626:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(=[C])[C]=O)=O;391.3176:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O;392.3244:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=C([C][C][C][O])[O])=O 420.323959888 CNP0235204 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H7O2+H]+H+;95.0849:[C7H12-H]+;113.1313:[C8H15+H]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+;251.2367:[C17H30O]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA LZEAIEMZXDHOKL 402.0597187199023 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0235204 1.0
0.8768595701643295 InChI=1S/C26H44O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h15-18,20-23,27-29H,6-14H2,1-5H3 796.0;348.0;696.0;1492.0;696.0;1056.0;1156.0;1244.0;696.0;696.0;696.0;1244.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C]([C])[C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C][C][C][O])[O];93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C][C]1[C];113.1313:[C]([C][C]([C])[C])[C]([C])[C];164.1537:[C]([C][C]([C])[C])[C]([C])[C]([C])[C]([C])[C];251.2367:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C]([C]=[C])C1([C])[C][C][O];341.2626:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C])C2=O)[O])C1([C])[C];391.3176:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O];392.3244:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C]([C]=[C][C]([C]2[C][C]([C][C][C]2[C])[O])[O])C1([C])[C][C][O] 420.32395988799993 CNP0431690 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H9]+;95.0849:[C7H9+H]+H+;113.1313:[C8H16]+H+;164.1537:[C12H22-2H]+;251.2367:[C17H30O]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA MUFBGTPGYVEVOH 352.5499121371247 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 12 24 1827 1827_CNP0431690 0.9785361883265752
0.8565119373087354 InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29) 796.0;1144.0;696.0;896.0;1156.0;1044.0;1244.0;1592.0;1044.0;1144.0;1256.0;696.0;796.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C][C][C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C][C])C(=O)[O];93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C]C([C])([C])[C]1;107.086:[C]1[C][C]([C][C])[C]([C])[C]1;113.1313:[C]([C])[C][C]([C])[C]([C])[C];164.1537:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;251.2367:[C]([C])[C][C]([C]1[C]2[C][C][C]([C]([C])[C])C2([C])[C][C][C]1)[O];341.2626:[C]([C])[C]1[C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C][C]=O;391.3176:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]C(=O)[O];392.3244:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]C(=O)[O] 420.323959888 CNP0074702 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H11]+;107.086:[C8H13-2H]+;113.1313:[C8H14+2H]+H+;164.1537:[C12H19]+H+;251.2367:[C17H29O+H]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA ZXERDUOLZKYMJM 344.36894859458874 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0074702 0.8806469737409378
0.8511980040873028 InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3 796.0;1144.0;696.0;448.0;1156.0;1056.0;1156.0;1592.0;1156.0;1592.0;1256.0;696.0;796.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C][C][C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C])OC([C])=O;93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C][C]1[C];107.086:[C]1[C][C][C][C]([C])[C]1[C];113.1313:[C][C][C]([C])[C]([C])[C][C];164.1537:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;251.2367:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]([C]([C])[C]([C][C])[C]12)[O];341.2626:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]3[C][C]C12[C])=O;391.3176:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C](C12[C])[O])=O;392.3244:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C](C12[C])[O])=O 420.32395988799993 CNP0272988 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H12-H]+;113.1313:[C8H14+2H]+H+;164.1537:[C12H18+H]+H+;251.2367:[C17H28O+2H]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA ZFVNCIMEWULGEX 342.2324300982832 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0272988 0.9682810843212564
0.8333568056414188 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-29-25(27)26(28)30-24/h17-18,20-21,24H,2-16,19,22-23H2,1H3 1156.0;348.0;1532.0;1532.0;796.0;696.0;796.0;348.0;696.0;448.0;1156.0;708.0;708.0 2 71.0507:[C](=[C])[C][C][O];71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C]([C])[O];89.0598:[C]([C])[C]([C][O])[O];93.0707:[C]([C])[C]=[C][C][C]=[C];95.0849:[C]([C])[C]=[C][C][C]=[C];107.086:[C]([C])[C][C]=[C][C][C]=[C];113.1313:[C]([C])[C][C][C][C][C][C];164.1537:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C];197.0793:[C](=[C])[C][C]=[C][C][C]1[C]OC(C(=O)O1)=O;251.2367:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C][O];391.3176:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]OC([C]=O)=O;392.3244:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]([C][O])O[C]=O 420.323959888 CNP0250356 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H12-H]+;113.1313:[C8H17]+;164.1537:[C12H20]+;197.0793:[C10H11O4+H]+H+;251.2367:[C17H29O+H]+H+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA KKLIWBRQYWFBNJ 335.0592028695051 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0250356 0.9526267124472596
0.7785345329754579 InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3 1144.0;348.0;448.0;1044.0;1408.0;796.0;696.0;348.0;708.0;1508.0 2 71.0507:[C]([C])[C]=[C][O];71.0852:[C]([C])[C][C][C];95.0849:[C]([C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];164.1537:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.0793:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];251.2367:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][O];391.3176:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;392.3244:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 420.323959888 CNP0226918 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H11]+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;149.0247:[C8H5O3]+;164.1537:[C12H22-2H]+;197.0793:[C10H11O4+H]+H+;251.2367:[C17H31O]+;391.3176:[C25H44O3-H]+;392.3244:[C25H44O3]+ UHFFFAOYSA SUAQMIMGKZVLBE 313.0173753418431 71.0507_453.4;71.0852_415.0;95.0849_438.0;113.1313_315.1;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 10 24 1827 1827_CNP0226918 0.8986648145075454
0.7643977928834705 InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3 1156.0;448.0;1492.0;696.0;1244.0;1044.0;1244.0;1492.0;1044.0;1244.0;1492.0;696.0;796.0 2 71.0507:[C]([C][C][O])[C];71.0852:[C]=[C][C]([C])[C];73.0645:[C]([C])([C][C])[O];89.0598:[C]([C][C][O])([C])[O];93.0707:[C](=[C][C][C])[C]([C])[C];95.0849:[C](=[C][C][C])[C]([C])[C];107.086:[C]1[C][C]([C][C])[C]([C])[C]1;133.0856:[C]([C])([C][C]([C]([C])[O])[O])[O];164.1537:[C](=[C][C][C])[C]([C])[C]1[C][C][C][C]1[C];197.0793:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];251.2367:[C](=[C][C]([C])[C])[C]([C])[C]([C])C([C])([C])[C]([C])[C][C][C][O];391.3176:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O];392.3244:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 420.32395988799993 CNP0386395 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H9+H]+H+;73.0645:[C4H7O+H]+H+;89.0598:[C4H8O2]+H+;93.0707:[C7H11-2H]+;95.0849:[C7H11]+;107.086:[C8H13-2H]+;133.0856:[C6H11O3+H]+H+;164.1537:[C12H19]+H+;197.0793:[C10H15O4-2H]+;251.2367:[C17H29O+H]+H+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA AQDAYDTZHUECMQ 307.3335615968423 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;133.0856_376.5;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0386395 0.8462433044191999
0.7503794599003901 InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3 696.0;1508.0;612.0;1492.0;908.0;908.0;708.0;696.0;1156.0;796.0 2 71.0507:[C]=[C][C][C][O];71.0852:[C]([C])([C])[C][C];73.0645:[C]([C])([C])[C][O];89.0598:[C]([C][C][C][O])[O];93.0707:[C](=[C][C]([C])[C])[C][C];95.0849:[C](=[C][C]([C])[C])[C][C];107.086:[C](=[C][C]([C])[C])[C]([C])[C];341.2626:[C](=[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[O];391.3176:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O];392.3244:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 420.323959888 CNP0303666 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H8+2H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H11-2H]+;95.0849:[C7H11]+;107.086:[C8H12-H]+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA OJUYKMCASYNMLF 301.697354580743 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;341.2626_407.3;391.3176_561.0;392.3244_315.1 10 24 1827 1827_CNP0303666 0.8631806739718225
0.6699373727062343 InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26) 448.0;348.0;348.0;896.0;960.0;1201.0;1015.0;1115.0;348.0;1213.0;908.0 2 71.0507:[N]=C([N])[N][C];71.0852:[C]([C])[C][C][C];73.0645:[N]=C([N])[N][C];89.0598:[C]([C])[C]O[C]=O;95.0849:[C]([C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];161.0633:[C]1[C][C]N2C1=C([C][N]C2=[N])[C]=O;251.2367:[C]([C])[C][C][C][C][C][C][C][C][N]C(=[N])N1[C][C][C][C]1;391.3176:[C]([C])[C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];392.3244:[C]([C])[C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 420.32127452 CNP0198694 C22H40N6O2 71.0507:[C2H6N3-H]+;71.0852:[C5H11]+;73.0645:[C2H6N3]+H+;89.0598:[C4H6O2+2H]+H+;95.0849:[C7H13-2H]+;113.1313:[C8H17]+;149.0247:[C7H7N2O2-2H]+;161.0633:[C8H9N3O-2H]+;251.2367:[C15H28N3]+H+;391.3176:[C22H37N4O2+H]+H+;392.3244:[C22H37N4O2+2H]+H+ UHFFFAOYSA CNYOJFKISRGTCX 269.3548316302189 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;161.0633_368.9;251.2367_376.5;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0198694 0.7096478373636916
0.5965080342369884 InChI=1S/C24H41N3O3/c1-22(2)16-20(26-17-18-7-6-13-27(18)4)24(9-8-21(28)25-12-14-30-5)11-10-23(3,29)15-19(22)24/h6-7,13,19-20,26,29H,8-12,14-17H2,1-5H3,(H,25,28)/p+1 796.0;1101.0;696.0;1673.0;2120.0;920.0;1784.0 2 71.0507:C([C])([C])([C])[O];71.0852:[C][C][C]([C])[C];73.0645:C([C])([C])([C])[O];251.2367:[C]([C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C][c])[O];341.2626:[C]([C]C(=[N+][C][C]O[C])[O])C1([C][C]C([C])([C][C]1)[O])[C][N][C][c]n([C])[c];391.3176:[c]1[c][c]n([C])c1[C][N][C]2[C]C([C])([C])[C]3[C]C([C])([C][C]C32[C][C][C]=[N+][C][C][O])[O];392.3244:[C]([C][C]=[N+][C][C]O[C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C]c([c])n([C])[c])[O] 420.3220686240901 CNP0037498 C24H42N3O3+ 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;251.2367:[C16H27NO+H]+H+;341.2626:[C18H32N3O3+2H]+H+;391.3176:[C23H38N3O2+2H]+H+;392.3244:[C23H39N3O2+2H]+H+ UHFFFAOYSA PZGNPNPTHBNCNO 239.83185245948536 71.0507_453.4;71.0852_415.0;73.0645_322.8;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 7 24 1827 1827_CNP0037498 0.6404273063815141
0.5923432910998075 InChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+2 653.0;348.0;448.0;896.0;1409.0;1118.0;1291.0;348.0;1213.0;708.0;1365.0 2 71.0507:[C]([C])[N][C]=[N+];71.0852:[C]([C])[C][C][C];73.0645:[N+]=C([N+])[N][C];89.0598:[C]([C])[C]O[C]=O;95.0849:[C]([C])[C][C][C][C][c];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]1[C][C]n(c1[c]C(=O)[O])c=[N];161.0633:[C]1[C][C]n2c1c([c]nc2=[N])[C]=O;164.1537:[C]([C])[C][C][C][C][C][C][C]c([c])[n];391.3176:[C]([C])[C][C][C][C][C][C][C]c1c(c2[C][C][C]n2[c]n1)C(=O)O[C][C][C][C][N][C]=[N+];392.3244:[C]([C])[C][C][C][C][C][C]c1c(c2[C][C][C]n2c(=[N])n1)[C]O[C][C][C][C][N]C(=[N+])[N+] 420.32017736018 CNP0436695 C22H40N6O2+2 71.0507:[C3H6N2]+H+;71.0852:[C5H11]+;73.0645:[C2H8N3-H]+;89.0598:[C4H6O2+2H]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;149.0247:[C7H7N2O2-2H]+;161.0633:[C8H7N3O]+;164.1537:[C11H19N-H]+;391.3176:[C22H36N4O2+2H]+H+;392.3244:[C21H37N6O+2H]+H+ UHFFFAOYSA ZSESMTWOSVTWCN 238.1573770052098 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;161.0633_368.9;164.1537_338.1;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0436695 0.6390547006667366
0.5898665231546552 InChI=1S/C22H40N6O2/c1-24-9-6-17(7-10-24)28-11-8-19-21(28)22(30)23-16-18(26(19)3)4-5-20(29)27-14-12-25(2)13-15-27/h17-19,21H,4-16H2,1-3H3,(H,23,30) 915.0;1015.0;1001.0;961.0;961.0;1158.0 2 71.0507:[C]([C][N][C])[N];71.0852:[C][C][C][C][C];151.096:[C][C][C]1[C]C(=N[C][C]N1[C])[O];251.2367:[C][C][C]([C])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1;391.3176:[C]([C][C]([C][N])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1)C(N3[C][C]N([C])[C][C]3)=O;392.3244:[C]([C][C]([C][N])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1)C(N3[C][C]N([C])[C][C]3)=O 420.32127452 CNP0039259 C22H40N6O2 71.0507:[C3H7N2]+;71.0852:[C5H9+H]+H+;151.096:[C8H13N2O-2H]+;251.2367:[C15H28N3]+H+;391.3176:[C21H39N6O]+;392.3244:[C21H39N6O]+H+ UHFFFAOYSA MVJABNIWOYMNMA 237.16156838184736 71.0507_453.4;71.0852_415.0;151.096_999.0;251.2367_376.5;391.3176_561.0;392.3244_315.1 6 24 1827 1827_CNP0039259 0.6313778675176656
0.584975900908057 InChI=1S/C26H44O4/c1-3-22(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-26(29)23-19-17-20-24(27)25(23)28/h17,19-20,22,27-28H,3-16,18,21H2,1-2H3 808.0;448.0;348.0;708.0;896.0;1191.0;1224.0;348.0;708.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]O[C]=O;113.1313:[C]([C])[C]([C])[C][C][C][C];149.0247:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0793:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;391.3176:[C]([C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C]([C])[C];392.3244:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c][c])[c][O])=O 420.32395988799993 CNP0142622 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H6O2+2H]+H+;113.1313:[C8H17]+;149.0247:[C8H5O3]+;197.0793:[C10H11O4+H]+H+;391.3176:[C25H41O3+H]+H+;392.3244:[C25H43O3]+H+ UHFFFAOYSA ZIYGPPWKTJHONC 235.1952461770148 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;113.1313_315.1;149.0247_330.4;197.0793_376.5;391.3176_561.0;392.3244_315.1 9 24 1827 1827_CNP0142622 0.6840816911943605
0.583691131112655 InChI=1S/C26H44O4/c1-5-18(2)13-22(28)30-17-23(3)10-6-11-24(4)21(23)8-7-19-15-26(29,16-27)20-9-12-25(19,24)14-20/h18-21,27,29H,5-17H2,1-4H3 708.0;348.0;908.0;908.0;1492.0;1439.0;1392.0;1191.0;1244.0;1291.0;1492.0 2 71.0507:[C]([C])[C][C]=O;71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C]=O;89.0598:[C]([C])[C]C(=O)[O];93.0707:[C]1[C][C][C][C]1[C][C];95.0849:[C]1[C][C][C][C]1[C][C];107.086:[C]1[C][C][C]([C])[C][C]1[C];164.1537:[C]1[C][C]([C])C2([C][C][C][C]2)[C]([C])[C]1;251.2367:[C]([C])[C]([C])[C][C]O[C]C1([C])[C][C][C][C]([C])[C]1[C][C];391.3176:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C]([C])[C])[C]14)[O];392.3244:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C]([C])[C])[C]14)[O] 420.323959888 CNP0133703 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H13-2H]+;164.1537:[C12H18+H]+H+;251.2367:[C17H30O]+H+;391.3176:[C25H41O3+H]+H+;392.3244:[C25H41O3+2H]+H+ UHFFFAOYSA FDSLMCIQCBYWLS 234.67869199445568 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;164.1537_338.1;251.2367_376.5;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0133703 0.8314022976388563
0.3914078904566012 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3 796.0;348.0;348.0;696.0;696.0;796.0;796.0;348.0;696.0;896.0;896.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]([C][O])[O];95.0849:[C]([C])[C][C][C][C]=[C];113.1313:[C]([C])[C][C][C][C][C][C];133.0856:[C]([C])[C][C]([C]([C][O])[O])[O];149.0247:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];164.1537:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];197.0793:C(C#C[C][O])#C[C]([C]([C]([C][C])[O])[O])[O];251.2367:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 420.323959888 CNP0292762 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H8O2]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;133.0856:[C6H12O3]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+;251.2367:[C17H32O-H]+ UHFFFAOYSA JTSCWXAFGDUCRK 157.3693463417314 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;133.0856_376.5;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5 11 24 1827 1827_CNP0292762 0.5588593399931987
0.2957449071859169 InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3 796.0;348.0;348.0;696.0;696.0;796.0;348.0;696.0;896.0;896.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]([C][O])[O];95.0849:[C](=[C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C]([C])[C];133.0856:[C]([C])[C][C]([C]([C][O])[O])[O];149.0247:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];164.1537:[C](=[C][C][C])[C][C][C][C][C][C][C][C];197.0793:C(C#C[C][O])#C[C]([C]([C]([C][C])[O])[O])[O] 420.323959888 CNP0194375 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H8O2]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;133.0856:[C6H12O3]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+ UHFFFAOYSA XHUCVXPLRGMGKS 118.90711419601335 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;133.0856_376.5;149.0247_330.4;164.1537_338.1;197.0793_376.5 10 24 1827 1827_CNP0194375 0.5074996001947872
1.0 InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;1156.0;1144.0;1492.0;1244.0;1044.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C]([C])[C]C12[C][O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C][O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C][C]23)[O])[O])[O])[C]([C])[C]1[C];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.355260016 CNP0236991 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H9O2+H]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H24O3]+H+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA OGARQWOPYHKQCQ 363.6796357993381 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0236991 1.0
0.992857155060759 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3 348.0;1244.0;1044.0;348.0;1056.0;1156.0;1244.0;1392.0;1044.0;1256.0;796.0;1244.0;1044.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];85.0631:[C]([C][C]([C])[C])[O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1016:[C]([C][C][C]([C])[C])[C][C];113.0596:[C]([C][C][O])[C]([C])[C]=O;127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];150.0618:[C]1[C][C][C][C]([C][O])C1([C])[C]=O;209.1169:[C]1[C][C]([C][C]2[C]([C][C]([C])C(C12[C])=O)[O])[O];265.1395:[C]1[C][C]([C][C]2[C]([C][C]([C][C][C][C][O])C(C12[C])=O)[O])[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]([C]([C])[C]([C])[C])C(C12[C])=O)[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C] 436.35526001599993 CNP0433237 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H11O2]+;150.0618:[C9H12O2-2H]+;209.1169:[C12H18O3-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H24O3]+H+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA QOHHZMJDNREPNL 361.0819285532638 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;150.0618_21.5;209.1169_20.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 15 23 1840 1840_CNP0433237 0.9665282737095418
0.974052795878848 InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3 696.0;908.0;796.0;808.0;1244.0;1044.0;1244.0;908.0;1044.0;796.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];265.174:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C][C]1[C];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C] 436.35526001599993 CNP0157904 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA PFYSRSDOSXYIFG 354.2431660545465 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0157904 0.9904262345774814
0.9731833700389272 InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3 348.0;1044.0;796.0;348.0;1244.0;1044.0;908.0;1044.0;796.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C][C][C][C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]1[C][C]([C]([C][C]1)[O])[O];127.0743:[C]1[C][C]([C]([C][C]1[C])[O])[O];209.1169:[C]1[C][C][C]([C]([C])[O])[C]2[C][C][C]([C]([C]12)[O])[O];265.174:[C]1[C][C]2[C][C]([C])[C][C]([C]2C3([C])[C][C][C]([C]([C]13)[O])[O])[O];405.3335:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0018700 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H10O-H]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA ZLSJZDZXEWFTJS 353.9269735817296 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 13 23 1840 1840_CNP0018700 0.9559180128404672
0.9703917646836068 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 436.35526001599993 CNP0274610 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA XJZGNVBLVFOSKJ 352.9117235628112 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0274610 0.9237773100559097
0.9409912699652953 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;796.0;808.0;348.0;1156.0;448.0;1056.0;1156.0;908.0;1492.0;1492.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C] 436.35526001599993 CNP0148010 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA NHNHDZACHWAKJW 342.21936235133523 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0148010 0.9409783059213696
0.9404076775774238 InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3 696.0;1492.0;796.0;1592.0;348.0;1156.0;448.0;1056.0;1156.0;1056.0;1244.0;1244.0 2 57.0686:[C][C][C][C];81.0696:[C][C][C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C][C][C]([C])[C]1[C];113.0596:[C]([C])([C]([C])[O])[C][C][O];127.0743:[C]([C])([C]([C])[O])[C][C]([C])[O];405.3335:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O];406.337:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O] 436.35526001599993 CNP0258267 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H10-H]+;85.0631:[C5H10O-H]+;85.102:[C6H10+2H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H12]+H+;113.0596:[C6H11O2-2H]+;127.0743:[C7H13O2-2H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA CKPNTBXMSQRBPI 342.0071216842589 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0258267 0.9345134364353148
0.94013748973264 InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3 696.0;1044.0;696.0;1144.0;348.0;1156.0;448.0;1044.0;1156.0;1044.0;1492.0;1492.0 2 57.0686:[C][C][C][C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O];406.337:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O] 436.35526001599993 CNP0233040 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H11]+;107.0846:[C8H12-H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA KOHAQNVGTABZFS 341.90885986727056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0233040 0.9410762224616993
0.94013748973264 InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3 696.0;1044.0;696.0;1144.0;348.0;1156.0;448.0;1044.0;1156.0;1044.0;1492.0;1492.0 2 57.0686:[C]([C])[C][C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C][C][C][C]([C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];406.337:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 436.35526001599993 CNP0290900 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H11]+;107.0846:[C8H12-H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA QGFLDSRGMOKMKF 341.90885986727056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0290900 0.9257557758746213
0.7633695805561438 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1144.0;1592.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C][C][C]([C][O])C12[C])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])[C]12)[O])[O])[O];239.1241:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];265.1395:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]([C]3C12[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C](C3([C])[C])[O])[O])[C]12)[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0218132 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;239.1241:[C13H21O4-2H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA SGIUWJFIDDJBAS 277.6219710369519 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;239.1241_25.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 17 23 1840 1840_CNP0218132 0.9126902414221635
0.7559661660038595 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1392.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];134.06:[C]([C][C]([C]([C][O])[O])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C]([C][C]([C])C12[C])[O])[O])[O];226.1139:[C][C][C]1[C][C]([C](C2([C][C]([C][C][C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]([C](C3([C])[C])[O])[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0368310 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;134.06:[C5H9O4]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA XOUZTYUNBKJPDT 274.9294999289056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;134.06_33.5;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 17 23 1840 1840_CNP0368310 0.9099585962738732
0.7502319213873804 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C][C]C([C])(C12[C])[O])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C]C([C][C])([C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]C3(C12[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C]C3([C]([C][C]([C](C3([C])[C])[O])[O])[C]12)[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0227199 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA UTDFXFIVTXMDIP 272.8440719352002 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0227199 0.9078428263983535
0.7474401584334825 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1492.0;1156.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C])([C]([C])[C]([C])[O])[O];127.0743:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];209.1169:[C]1[C][C](C2([C])[C]([C])[C][C][C](C2([C]1)[O])[O])[O];226.1139:[C][C][C]1[C][C][C](C2([C][C]([C][C]([C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C](C3([C])[C][O])[O])[O])[C]12;405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0275692 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H9O2+H]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA XPENJPIHMUNSFA 271.8287646008885 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0275692 0.9068127468756769
0.7472499834638896 InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3 348.0;796.0;1044.0;348.0;796.0;796.0;1044.0;1044.0;1244.0;708.0;448.0;708.0;796.0;696.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C])[C][C][C]=[C];85.0631:[C]([C])[C][C][C][O];85.102:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];109.1016:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]([C]=O)[O];127.0743:[C]([C])[C][C][C][C]([C]=O)[O];134.06:[C]([C][O])(C([C])([C]=O)[O])[O];209.1169:[C]([C])[C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];226.1139:[C]([C])[C][C][C][C]C1(C([C]=[C][C]([C]1[O])[O])=O)[O];265.174:[C]([C])[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];405.3335:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];406.337:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 436.355260016 CNP0376716 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H10-H]+;85.0631:[C5H9O]+;85.102:[C6H13]+;95.0857:[C7H12-H]+;109.1016:[C8H14-H]+;113.0596:[C6H9O2]+;127.0743:[C7H11O2]+;134.06:[C5H7O4+2H]+H+;209.1169:[C12H17O3]+;226.1139:[C12H19O4-H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA IPUMBTXUZKFJIY 271.75960183720883 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;134.06_33.5;209.1169_20.0;226.1139_21.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0376716 0.7621400244500384
0.7471382091025718 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1156.0;1492.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C][C][C]([C]1[O])[O];127.0743:[C]([C][C]([C])[O])[C]([C][C])[O];209.1169:[C]1[C][C][C]C2([C]([C][C]([C])[C]([C])C12[O])[O])[O];226.1139:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[O])[O])[O])[O];265.1395:[C]1[C][C]2C([C])([C][C](C3([C][C]([C][C]C23[O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]C2([C])[C][C][C]3C([C])([C][C]([C](C3([C])[O])[O])[O])[C]12;405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0211967 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H7O2+H]+H+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA GICGORUSJDCUAC 271.71895177819306 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0211967 0.906701336334097
0.7211042417865148 InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30) 348.0;696.0;1044.0;696.0;796.0;696.0;796.0;696.0;796.0;796.0;908.0;1592.0;1856.0;796.0;808.0;908.0 2 57.0686:[C]([C])[C][C];81.0696:[C]1=[C][C][C][C][C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C][C][C];93.0663:[C]1=[C][C]([C])[C][C][C]1;95.0857:[C]1=[C][C]([C])[C][C][C]1;107.0846:[C]([C])[C]1[C]=[C][C][C][C]1;109.1016:[C]([C])[C]1[C]=[C][C][C][C]1;113.0596:[C][C][C][C][C]C(=O)[O];127.0743:[C]([C][C][C][C]C(=O)[O])[C];209.1169:[C]1[C][C][C]C([C]1)([C][C][C][C]([C])C(=O)[O])[O];226.1139:[C]([C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[C][C];239.1241:[C]([C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[C][C][C];265.174:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]1[C]=[C][C]([C][C])[C][C]1;405.3335:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1;406.337:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1 436.35526001599993 CNP0090060 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H8]+H+;85.0631:[C5H9O]+;85.102:[C6H12]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H12]+H+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;226.1139:[C12H20O4-2H]+;239.1241:[C13H21O4-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H43O3+H]+H+;406.337:[C26H43O3+2H]+H+ UHFFFAOYSA JTAYBRYEIAQNEB 262.2509280262776 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;239.1241_25.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0090060 0.935861782811391
0.7193198628243075 InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;796.0;808.0;1056.0;1156.0;1244.0;908.0;1492.0;1044.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])([C])[C][C][C];85.0631:[C]([C])[C][C]([C])[O];85.102:[C]([C])([C])[C][C][C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]([C])([C])[C][C][C][C][C];113.0596:[C]([C][C][C]([C][C])[O])[O];127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];209.1169:[C]1[C][C]([C][C]2[C]([C][C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O];406.337:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O] 436.35526001599993 CNP0387080 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;107.0846:[C8H13-2H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H11O2]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA LURCZQZSQSJVFE 261.601985735174 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0387080 0.821715610803627
0.7180455596381867 InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])([C])[C][C][C];85.0631:[C]([C])[C][C]([C])[O];85.102:[C]([C])([C])[C][C][C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C])([C])[C][C][C][C][C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0002361 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA VGCSSPQIZFVVCH 261.13854761654767 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0002361 0.8461248055933716
0.7174619489744128 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])[C][C];81.0696:[C][C][C][C]([C])[C];85.0631:[C][C][C][C]([C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C]([C])[C])[C][C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0119177 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA NTIXPPFPXLYJCT 260.9263003028978 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0119177 0.8304535472083102
0.7174619489744128 InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C][C][C][C];81.0696:[C]([C])[C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C])[C][C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0181151 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA DOMPIYLJQFTRGI 260.9263003028978 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0181151 0.8304535472083102
0.7033293258406644 InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;796.0;1044.0;808.0;796.0;1056.0;696.0;1156.0;908.0;1492.0;1044.0 2 57.0686:[C][C][C][C];81.0696:[C]([C])[C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1016:[C]([C][C][C])[C][C]([C])[C];113.0596:[C]([C][C][C]([C][C])[O])[O];127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C][C]([C])[C]3[C][O])[C]12)[O])[O];405.3335:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O];406.337:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 436.35526001599993 CNP0211853 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H11O2]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA GAVMUEBNINHFDC 255.78655306872687 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;265.174_20.0;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0211853 0.865771358182822
0.6880248668543918 InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3 348.0;1044.0;1044.0;796.0;1244.0;696.0;1044.0;1244.0;1044.0;1044.0;796.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])([C][C])[C][O];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]C([C])([C][C])[C]1;109.1016:[C]1[C][C]C([C])([C][C])[C]1;113.0596:[C]1[C][C]([C]([C][C]1)[O])[O];127.0743:[C]1[C][C]([C]([C][C]1[C])[O])[O];405.3335:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O];406.337:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O] 436.35526001599993 CNP0245351 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA LCZMVUQKRUXUPG 250.22063299849333 57.0686_29.0;81.0696_22.5;85.0631_22.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 11 23 1840 1840_CNP0245351 0.8315335926569236
1.0 InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3 1056.0;696.0;960.0;896.0;448.0;708.0;1044.0;1044.0;796.0;1156.0;1044.0 2 95.0855:[C]([C])[C][C]=[C][C][C];101.0596:[C]([C])(C([C])=O)[C][O];139.0724:[C]1[C]=C([C])[C]([C][C])O[C]1[O];140.0804:[C]([C])([C])[C]([C]([C])C([C])=O)[O];145.1222:[C]([C])C([C]([C])[C]([C][C])[O])=O;155.0664:[C]1[C]=C([C])[C]OC1([C][C]=O)[O];170.0914:[C]=[C][C]([C])[C]([C]([C])[C]O[C]=O)[O];228.135:[C]([C])([C][C]([C])[C]O[C]=O)[C]([C]([C])C([C])=O)[O];241.1424:[C]([C])C([C]([C])[C]([C]([C])[C][C]([C])[C]O[C]=O)[O])=O;255.2321:[C]([C])[C]([C]=[C][C]([C])[C]([C]([C])[C][C]([C])[C][C][C])[O])[O];311.1881:[C]1[C]=C([C])[C]OC1([C]C(=O)O[C][C]([C])[C][C]([C])[C]([C][C])[O])[O] 592.3975187519999 CNP0174995 C34H56O8 95.0855:[C7H10]+H+;101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H14O2-2H]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H10O3]+H+;170.0914:[C9H13O3]+H+;228.135:[C12H19O4]+H+;241.1424:[C13H22O4-H]+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H27O5]+ UHFFFAOYSA OOJRNONYBXTOMZ 112.53109859603636 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;255.2321_208.9;311.1881_308.8 11 13 1335 1335_CNP0174995 0.9232874828120117
0.8183432580067284 InChI=1S/C34H56O8/c1-19(17-40-21(3)35)7-6-8-20(2)24-9-10-25-23-16-28(36)27-15-22(42-32-31(39)30(38)29(37)18-41-32)11-13-34(27,5)26(23)12-14-33(24,25)4/h19-20,22-27,29-32,37-39H,6-18H2,1-5H3 1044.0;348.0;1056.0;1056.0;448.0;1156.0;1604.0;1492.0;1256.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:[C]([C])[C]OC([C])=O;139.0724:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0804:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];145.1222:[C]([C][C])[C]([C])[C]OC([C])=O;228.135:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C][C]O2)[O])[O];241.1424:[C]1[C][C]([C][C]2C([C][C][C]C12[C])=O)O[C]([C][O])[O];255.2321:[C]([C][C][C]([C])[C]([C])[C]([C])[C][C])[C]([C])[C]OC([C])=O;311.1881:[C]1[C][C]([C][C]2C([C][C][C]([C])C12[C])=O)O[C]3[C]([C]([C][C]O3)[O])[O] 592.3975187519998 CNP0434234 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;228.135:[C12H18O4+H]+H+;241.1424:[C13H18O4+2H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H24O5+2H]+H+ UHFFFAOYSA SVOMYGLYOWVVIJ 92.08906585215676 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;228.135_454.1;241.1424_222.5;255.2321_208.9;311.1881_308.8 9 13 1335 1335_CNP0434234 0.8965325166013804
0.8104803804735395 InChI=1S/C34H56O8/c1-11-28-24(7)27(35)18-34(39,42-28)26(9)31(37)25(8)32-29(40-10)14-12-13-19(2)15-21(4)30(36)22(5)16-20(3)17-23(6)33(38)41-32/h12-14,16-17,21-22,24-32,35-37,39H,11,15,18H2,1-10H3 960.0;1044.0;908.0;808.0;1144.0;1044.0;896.0;896.0;1144.0;1168.0 2 95.0855:[C]([C])=C([C])[C][C][C];101.0596:[C]([C])[C]O[C]([C])[O];139.0724:[C]([C])[C]1[C]([C])[C][C][C]([O])O1;140.0804:[C]([C])[C]1[C]([C])[C][C][C]([O])O1;145.1222:[C]([C])[C]([C][C])O[C]([C][C])[O];155.0664:[C](=[C])[C]([C]([C][C])O[C]=O)O[C];170.0914:[C]1([C])[C]([C]C([C][C])([O])O[C]1[C])[O];228.135:[C]1([C])[C]([C]C([C]([C])[C]([C][C])[O])([O])O[C]1[C])[O];241.1424:[C]([C]=[C][C]([C]([C]([C])[C][O])O[C]=O)O[C])=C([C])[C];311.1881:[C]([C])[C]1[C]([C])[C]([C]C([C]([C])[C]([C]([C])[C]([C][C]=[C])[O])[O])([O])O1)[O] 592.3975187519999 CNP0116981 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H11O3]+;170.0914:[C9H16O3-2H]+;228.135:[C12H22O4-2H]+;241.1424:[C13H19O4+H]+H+;311.1881:[C17H28O5-H]+ UHFFFAOYSA SPAGSIKUEDKARP 91.20424760522094 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;311.1881_308.8 10 13 1335 1335_CNP0116981 0.8165795920680217
0.6765508251702719 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;348.0;1056.0;1056.0;448.0;1604.0;1492.0;1244.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];145.1222:[C][C][C]C([C])([C])OC([C])=O;241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];255.2321:[C]([C][C]C([C])([C])OC([C])=O)[C]([C])[C]([C])[C]([C])[C][C];311.1881:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O] 592.3975187519998 CNP0225398 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;241.1424:[C13H18O4+2H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H24O5+2H]+H+ UHFFFAOYSA PFOFQIZGKYNMTR 76.13300761246562 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;241.1424_222.5;255.2321_208.9;311.1881_308.8 8 13 1335 1335_CNP0225398 0.9026367529415953
0.6415692458052273 InChI=1S/C34H56O8/c1-19(10-11-20(2)31(6,7)38)26-12-13-27-25-17-30(42-23(5)37)34(39)18-24(40-21(3)35)16-29(41-22(4)36)33(34,9)28(25)14-15-32(26,27)8/h19-20,24-30,38-39H,10-18H2,1-9H3 908.0;696.0;1492.0;1392.0;1492.0;1056.0;1492.0;1392.0;1156.0 2 95.0855:[C]([C])[C]([C])[C]([C])[C];101.0596:C([C])(=O)O[C]([C])[C];139.0724:C([C])(=O)O[C]([C])[C]([C])[C][C];140.0804:C([C])(=O)O[C]([C])[C]([C])[C][C];155.0664:C([C])(=O)O[C]([C])[C]([C])[C]([C])[O];170.0914:C([C])(=O)O[C]1[C][C][C][C]([C]1[C])[O];228.135:C([C])(=O)O[C]([C][C]([C]([C])[C][C])OC([C])=O)[C];241.1424:[C][C][C][C]([C])[C]([C][C]([C])OC([C])=O)OC([C])=O;311.1881:[C][C][C]1[C][C][C](C2([C][C][C][C](C12[C])OC([C])=O)[O])OC([C])=O 592.3975187519999 CNP0312205 C34H56O8 95.0855:[C7H13-2H]+;101.0596:[C5H8O2]+H+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;155.0664:[C8H12O3-H]+;170.0914:[C9H13O3]+H+;228.135:[C12H18O4+H]+H+;241.1424:[C13H20O4]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA CGHUDHFRBKTSLS 72.19649205589272 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;311.1881_308.8 9 13 1335 1335_CNP0312205 0.8443517144513367
0.6158676777904287 InChI=1S/C34H56O8/c1-21(35)39-26-14-18-31(7)23(33(9,38)19-15-27(31)42-30(26,5)6)11-12-24-32(8)17-13-25(37)29(3,4)41-28(32)16-20-34(24,10)40-22(2)36/h23-24,26-28,38H,11-20H2,1-10H3 696.0;1044.0;1044.0;1492.0;1492.0;1392.0;1056.0;908.0 2 101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C]C([C]([C])O[C][C]1[C])=O;140.0804:[C]1[C]C([C]([C])O[C][C]1[C])=O;145.1222:[C]([C][C]O[C]([C])[C])[C]([C])[O];170.0914:C([C])(=O)O[C]([C])C([C])([C])O[C][C];228.135:[C]([C][C]OC([C])([C])C([C])=O)[C]([C])OC([C])=O;241.1424:[C]([C][C]OC([C])=O)C1([C])[C]C([C])([C][C][C]1[O])[O];255.2321:[C][C][C]1C2([C])[C][C][C]C([C])([C])O[C]2[C][C]C1([C])[O] 592.3975187519999 CNP0427672 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;170.0914:[C9H15O3-H]+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+;255.2321:[C16H28O2+2H]+H+ UHFFFAOYSA BSNUNDANBIHXQT 69.30426637154669 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;170.0914_254.3;228.135_454.1;241.1424_222.5;255.2321_208.9 8 13 1335 1335_CNP0427672 0.7789626122630727
0.6156307468770262 InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3 796.0;1392.0;1244.0;1144.0;1592.0;1256.0;1144.0;708.0;708.0 2 95.0855:[C]([C])C(=[C])[C]([C])[C];101.0596:[C]([C])([C][C][C][O])[O];139.0724:[C]([C]=[C][C]([C])[C])O[C]O[C];140.0804:[C]([C]=[C][C]([C])[C])O[C]O[C];145.1222:[C]([C][C]([C]([C])[O])[C]([C])[C])[O];155.0664:[C]([C]=[C][C]([C])[C])O[C]([C][O])[O];170.0914:[C]([C]=[C][C]([C])[C])O[C]([C][O])O[C];228.135:[C]([C]=C([C])[C]([C])[C])O[C]1[C]([C]([C][C]O1)[O])[O];241.1424:[C]([C])C(=[C][C]O[C]1[C]([C]([C][C]O1)[O])[O])[C]([C])[C] 592.3975187519998 CNP0156424 C34H56O8 95.0855:[C7H12-H]+;101.0596:[C5H9O2]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;145.1222:[C8H14O2+2H]+H+;155.0664:[C8H13O3-2H]+;170.0914:[C9H15O3-H]+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+ UHFFFAOYSA AJGNSLVGGULVMR 69.27760427557014 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5 9 13 1335 1335_CNP0156424 0.7881892400439207
0.6154431984076645 InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38) 1492.0;696.0;1144.0;1044.0;808.0;1056.0;1156.0;1244.0;696.0 2 95.0855:[C][C][C]([C])[C]([C])[C];101.0596:[C]([C])[C]([C]([C])[O])[O];139.0724:[C]([C])C(=O)O[C]([C])[C]([C])[C];140.0804:[C]([C])C(=O)O[C]([C])[C]([C])[C];145.1222:[C]([C][C][C])[C](C([C])([C])[O])[O];155.0664:[C]([C][C]=O)C(=O)O[C][C]([C])[C];170.0914:[C]([C][C]=O)C(=O)O[C]([C])[C]([C])[C];228.135:[C]([C]C(=O)[O])C(=O)O[C]1[C][C][C]([C])[C][C]1[C];241.1424:[C]([C]C(=O)[O])C(=O)O[C]1[C][C][C]([C])[C]C1([C])[C] 592.3975187519999 CNP0162779 C34H56O8 95.0855:[C7H12-H]+;101.0596:[C5H9O2]+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H10O3]+H+;170.0914:[C9H12O3+H]+H+;228.135:[C12H17O4+2H]+H+;241.1424:[C13H20O4]+H+ UHFFFAOYSA GLRAJYAKZQKFPH 69.25649924027286 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5 9 13 1335 1335_CNP0162779 1.0
0.5913290991429351 InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3 1244.0;696.0;1056.0;1144.0;1651.0;796.0;696.0;696.0 2 95.0855:[C][C][C]([C])[C]([C])[C];101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C][C]2[C]OC([C])([C])[C]1O2;140.0804:[C]([C])C([C])([C][C])OC([C])=O;145.1222:[C][C][C](C([C])([C])[O])O[C][C];155.0664:[C]1[C][C]2[C]OC([C])([C])C1([O])O2;170.0914:[C]1[C][C]2[C]([C])OC([C])([C])C1([O])O2;311.1881:[C]1[C][C](C([C])([C])O[C]2[C][C]C([C])([C]C12[C])OC([C])=O)O[C]=O 592.397518752 CNP0154563 C34H56O8 95.0855:[C7H13-2H]+;101.0596:[C5H8O2]+H+;139.0724:[C8H10O2]+H+;140.0804:[C8H13O2-H]+;145.1222:[C8H14O2+2H]+H+;155.0664:[C8H12O3-H]+;170.0914:[C9H14O3]+;311.1881:[C17H26O5]+H+ UHFFFAOYSA KXNIVDALPZHIQT 66.54291315835899 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;311.1881_308.8 8 13 1335 1335_CNP0154563 0.745190957778474
0.563500262728242 InChI=1S/C34H56O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-25,27-28,37H,11-20H2,1-10H3 696.0;1044.0;1044.0;1492.0;1392.0;1056.0;908.0 2 101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C]C([C]([C])O[C][C]1[C])=O;140.0804:[C]1[C]C([C]([C])O[C][C]1[C])=O;145.1222:[C][C][C]OC([C])([C])[C]([C])[O];228.135:[C]([C][C]OC([C])([C])C([C])=O)[C]([C])OC([C])=O;241.1424:[C]([C][C][O])C1([C])[C]C([C])([C][C][C]1[O])OC([C])=O;255.2321:[C][C][C]1C2([C])[C][C][C](C([C])([C])O[C]2[C][C][C]1[C])[O] 592.3975187519999 CNP0298533 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+;255.2321:[C16H28O2+2H]+H+ UHFFFAOYSA NISUKSVJWOFHFT 63.411303623964194 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;228.135_454.1;241.1424_222.5;255.2321_208.9 7 13 1335 1335_CNP0298533 0.7598279312021861
0.5291481529940952 InChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2 696.0;796.0;696.0;896.0;1684.0;896.0;796.0;696.0 2 101.0596:[C]([C])[C][C]O[C]=O;139.0724:[C]([C])[C][C][C]OC([C]=[C])=O;140.0804:[C]([C])[C][C][C]OC([C]=[C])=O;145.1222:[C]([C])[C][C][C][C][C]O[C]=O;149.0219:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;155.0664:[C]([C])[C][C][C]C(=O)O[C][C][O];170.0914:[C]([C])[C][C][C][C]C(=O)O[C][C][O];255.2321:[C]([C][C][C][C])[C][C][C][C][C][C][C][C][C]C(=O)O[C] 592.3975187519999 CNP0369210 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;145.1222:[C8H14O2+2H]+H+;149.0219:[C8H6O3-H]+;155.0664:[C8H13O3-2H]+;170.0914:[C9H15O3-H]+;255.2321:[C16H30O2]+H+ UHFFFAOYSA ROUDWUBBDTZVED 59.54562297648906 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;149.0219_181.6;155.0664_190.7;170.0914_254.3;255.2321_208.9 8 13 1335 1335_CNP0369210 0.5757665116120867
0.4967283812874231 InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3 1044.0;1168.0;1244.0;1144.0;1420.0;1492.0;1392.0 2 95.0855:[C]([C][C]=[C])[C]([C])[C];101.0596:[C]([C])[C][C]([C][O])[O];139.0724:[C]1[C][C]([C]C1([C])[C][C][O])[O];140.0804:[C]1[C][C]([C]C1([C])[C][C][O])[O];241.1424:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C][C]([C])O2)[O])[O];255.2321:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]([C]([C])[O])[C]([C])[C][C][O];311.1881:[C]([C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C] 592.397518752 CNP0192982 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H7O2+H]+H+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;241.1424:[C13H19O4+H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H26O5]+H+ UHFFFAOYSA ANFIEKJMKCUTDA 55.89739045010455 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;255.2321_208.9;311.1881_308.8 7 13 1335 1335_CNP0192982 0.7727386464732071
0.4139160652758233 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-29(38)30(41-21(2)36)28(37)18-40-31/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;1268.0;1056.0;1056.0;1604.0;1156.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])(=O)O[C][C][C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];311.1881:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]([C])[C]1)O[C]3[C]([C][C]([C]O3)[O])[O] 592.397518752 CNP0313032 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H6O2+2H]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;241.1424:[C13H18O4+2H]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA AFHVUWANSQEPJI 46.5784295520371 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;311.1881_308.8 6 13 1335 1335_CNP0313032 0.7771332254363573
0.4130560634318374 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;1392.0;1056.0;1056.0;1604.0;1156.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:[C]([C])([C])O[C]O[C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];311.1881:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]([C])[C]1)O[C]3[C]([C]([C][C]O3)[O])[O] 592.3975187519999 CNP0328066 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;241.1424:[C13H18O4+2H]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA AGJIAJMCPCZGCE 46.48165259973874 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;311.1881_308.8 6 13 1335 1335_CNP0328066 0.7689949565826775
0.2833983253783573 InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3 1044.0;1256.0;1156.0;1256.0;1320.0;1604.0 2 95.0855:[C](=[C])[C]([C])[C][C][C];139.0724:[C]1[C][C][C]C([C][O])([C]1[C])[O];140.0804:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.0664:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];170.0914:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];241.1424:[C]1[C][C]([C]C2([C]([C]=[C][C]([C])C12[C])[O])[O])O[C][O] 592.397518752 CNP0182737 C34H56O8 95.0855:[C7H11]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;155.0664:[C8H13O3-2H]+;170.0914:[C9H14O3]+;241.1424:[C13H18O4+2H]+H+ UHFFFAOYSA OHZYISZWOVEBCJ 31.89112489510352 95.0855_195.3;139.0724_267.9;140.0804_240.7;155.0664_190.7;170.0914_254.3;241.1424_222.5 6 13 1335 1335_CNP0182737 0.7205287140297781
0.0181793347964194 InChI=1S/C34H56O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,19-30,35-38H,9-18H2,1-6H3 1044.0 2 95.0855:[C](=[C])[C]([C])[C][C][C] 592.3975187519999 CNP0205126 C34H56O8 95.0855:[C7H11]+ UHFFFAOYSA VOCXDRSORWGXMU 2.0457405163862346 95.0855_195.3 1 13 1335 1335_CNP0205126 0.41971485415656923
1.0 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;348.0;1156.0;348.0;1056.0;1156.0;1044.0;1244.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]2[C][C][C][C](C12[C])[O])[C][C]=O;297.24:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H45O3]+;406.3329:[C26H45O3]+H+ UHFFFAOYSA USFJGINJGUIFSY 351.0606015254408 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0082935 0.8681456585692764
0.8141234382204339 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1156.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0;1592.0;696.0;696.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C][C]2C([C]([C][C](C12[C])[O])[O])=O)[O];263.2007:[C]1[C][C]C2([C])[C][C]C([C][C]12)(C3([C])[C][C][C]([C][C]3)[O])[O];297.24:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][O])C([C][C]C12[C])(C3([C])[C][C][C]([C][C]3)[O])[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA HDWDAAVLZGJPEN 285.8066639376256 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0318063 0.7926469698314603
0.8136791551559192 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;1072.0;972.0;908.0;708.0;808.0;972.0;1044.0;960.0;1060.0;612.0;696.0;796.0 2 81.0699:[C]([C])([C])C(=[C])[C];93.0706:[C]1[C][C]([C])[C][C][C]1;95.0847:[C]1[C][C]([C])[C][C][C]1;105.0703:[C]1[C][C]([C])C(=[C])[C][C]1;107.0849:[C]1[C][C]([C])C(=[C])[C][C]1;109.1003:[C]1[C][C]([C])C(=[C])[C][C]1;121.1:[C]([C])=C1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C][C];263.2007:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C][C]([C])[O])[O];297.24:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3331:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O];406.3329:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;105.0703:[C8H11-2H]+;107.0849:[C8H11]+;109.1003:[C8H11+H]+H+;121.1:[C9H12]+H+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H28O2-H]+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MFJFGVYYYBRESE 285.65069365774946 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0228519 0.8050529630487159
0.8125734709824148 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;708.0;796.0;348.0;808.0;796.0;348.0;796.0;348.0;796.0;348.0;1156.0 2 81.0699:[C]([C])=[C][C]=[C][C];93.0706:[C](=[C])[C]=[C][C][C][C];95.0847:[C]([C])=[C][C]=[C][C][C];107.0849:[C](=[C])[C]=[C][C][C][C][C];109.1003:[C]([C])=[C][C]=[C][C][C][C];121.1:[C](=[C])[C]=[C][C][C][C][C][C];137.1327:[C]([C])=[C][C]=[C][C][C][C][C][C];163.1472:[C](=[C])[C]=[C][C][C][C][C][C][C][C][C];213.0996:[C]([C])C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];297.24:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];405.3331:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];406.3329:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H20-H]+;213.0996:[C11H17O4]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 285.26253150670186 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0228904 0.6113349931189593
0.8094344724664597 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1320.0;1392.0;1156.0;1056.0;908.0;1056.0;1592.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O])[O];297.24:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O];406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H26O2]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 284.1605527995032 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0255511 0.9825499207307788
0.8079097137481663 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1320.0;1392.0;1156.0;1056.0;908.0;1056.0;1592.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C][C]=[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C][C][C])[C]([C])[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=C([C])C([C])([C])[C]([C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O])[O];297.24:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3331:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H26O2]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 283.625270086678 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0212075 0.9804764097435428
0.796675371377945 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;696.0;1320.0;696.0;1392.0;1156.0;1056.0;908.0;1056.0;1156.0;896.0;696.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]([C][C]([C])[C])[C][C]([C])[C][C];263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C][C]3[C])=O)[O];297.24:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3331:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O;406.3329:[C]([C]=C1[C][C]([C][C][C]1[C])[O])[C][C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O] 434.33960995199993 CNP0160955 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H18-H]+;263.2007:[C17H24O2+2H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA UKIITENPLDPEOU 279.6813350964453 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0160955 0.7892825178489308
0.7965368730487971 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1320.0;1392.0;1156.0;1056.0;1256.0;1056.0;1592.0;1256.0;1144.0;696.0;696.0;796.0 2 81.0699:[C]([C][C])[C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[O])[O])[C]12;297.24:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12;406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H10+2H]+H+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 279.6327137897044 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0220153 0.9629556448292879
0.7953728065662206 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1320.0;1392.0;1156.0;1056.0;1256.0;1056.0;1592.0;1256.0;1144.0;696.0;696.0;796.0 2 81.0699:[C][C]=[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.24:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12;406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H10+2H]+H+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 279.22405591011545 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0219502 0.9580893217619173
0.7771395027654342 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1156.0;1044.0;1520.0;1244.0;1044.0;1156.0;1044.0;1044.0;1056.0;1492.0;708.0;808.0 2 81.0699:[C][C]=C([C])[C][C];93.0706:[C]1[C][C][C]([C])[C]1[C];95.0847:C([C])(=[C])[C][C]([C])[C];105.0703:[C]([C])[C]1[C][C][C][C]1[C];107.0849:[C][C]=C([C])[C][C]([C])[C];109.1003:[C][C]=C([C])[C][C]([C])[C];121.1:[C]1[C][C]([C][C]1[C])[C]([C])[C];137.1327:[C][C]=C([C])[C]([C][C])[C]([C])[C];163.1472:[C]1[C]=C([C])[C]([C])C([C])([C])[C]([C])[C]1;263.2007:[C]([C][C]C([C])=[C])[C]1C2([C])[C][C][C]O[C]2[C][C]C1([C])[O];297.24:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3331:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O];406.3329:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;105.0703:[C8H11-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H26O2]+H+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 272.8230613100153 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0167351 0.7367054967657293
0.7733875708704027 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;696.0;1156.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;263.2007:[C]1[C][C]([C][C]2[C]([C])[C]([C]3[C][C]([C])[C][C][C]3C12[C])[O])[O];297.24:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3331:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O];406.3329:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HSINOMROUCMIEA 271.50590584206304 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0079994 0.7940377832343289
0.7718531774631578 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;696.0;1156.0;796.0;896.0;1156.0;1044.0;1156.0;1392.0;1056.0;1044.0;1492.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]([C][C][C])[C]([C])[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]([C][C][C][C])[C]([C])[C];121.1:[C][C][C]1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]2)[O];297.24:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3331:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C];406.3329:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;163.1472:[C12H18]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA RFFGURXMMBLWTB 270.967240769539 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0135293 0.7758364732974573
0.7712002709257701 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;696.0;1156.0;796.0;1056.0;1156.0;1056.0;1156.0;1392.0;1056.0;1044.0;1492.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C][C][C]([C])[C]1[C];121.1:[C][C][C]1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3[C]2[C]([C])C([C][C])([O])O3;297.24:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3331:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12;406.3329:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H12]+H+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;163.1472:[C12H18]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 270.7380310077838 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0160485 0.7148556097654324
0.7706917187318166 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;696.0;1244.0;696.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C]C(C2([C])[C][C][C][C](C2([C]1)[O])[O])=O)[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C][C]([C])[O])([C]([C])[C]3[C][C]C12[C])[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA NGKGCAWHVVDTNN 270.5594983686674 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0138241 0.7934993001496752
0.7706681392948374 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;696.0;1156.0;796.0;1056.0;1156.0;1044.0;1244.0;1044.0;1492.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C][C][C])[C]([C])[C]1[C][C][C][C]1[C];263.2007:[C]([C][C][C]1[C]O[C]1)[C][C]2[C][C][C]3[C][C][C][C](C23[C])[O];297.24:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3331:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O];406.3329:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H20-H]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 270.5512205573378 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0301708 0.7433635268561893
0.7688804113078255 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;696.0;1244.0;696.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;1144.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C][C](C2([C])[C][C][C]C(C2([C]1)[O])=O)[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C([C]([C]3[C])[O])=O)[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C]([C][C]([C][C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA SJBPBUGDAAYBRC 269.9236196948535 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0418038 0.7777305726803789
0.7683306181875087 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;696.0;1244.0;796.0;1044.0;1244.0;908.0;1244.0;1044.0;1144.0;1144.0;1756.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]([C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C]C3=C([C][C]([C]([C]3[C])[O])[O])[C]12;297.24:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];405.3331:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O];406.3329:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H17+H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 269.7306089913206 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0370768 0.9405476394843651
0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C][C])=[C][C];107.0849:[C]([C][C][C]([C])[C])=[C][C];109.1003:[C]([C][C][C]([C])[C])=[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C][C])=C([C])[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0128325 1.0
0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]([C]=[C][C]([C])[C][C])[C][C];137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]([C][C]C12[C])[O])[O])[O])[O];263.2007:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])[C]([C][O])[O];405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0428039 1.0
0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]([C]=[C][C]([C])[C][C])[C][C];137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1([C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0431513 1.0
0.7604280893339316 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]3[C]([C]C12[C])O3)[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]C23[C]([C][O])O3;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA DBJWGAREGVFGBK 266.95634245841165 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0017691 0.7305824727801374
0.7604280893339316 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]=[C][C](C12[C])[O])[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2C(=[C][C][O])[C]([C][C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 266.95634245841165 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0290115 0.8943262130432192
0.7591611693166733 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;696.0;1056.0;796.0;1156.0;908.0;708.0;1156.0;1056.0;1044.0;1492.0 2 81.0699:[C](=[C])[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C](=[C][C][C])[C][C]([C])[C];109.1003:[C](=[C][C][C])[C][C]([C])[C];121.1:[C](=[C][C]([C])[C])[C][C]([C])[C];137.1327:[C](=[C][C]([C])[C][C])[C][C]([C])[C];263.2007:[C](=[C][C]([C])[C]1[C][C]([C]2[C][C][C][C]C12[C])[O])[C]([C][C])[O];297.24:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3331:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O];406.3329:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 266.51157675506835 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0239271 0.9697662595666541
0.7586304839641962 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C][C])C([C])([C])[C]1;137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C][C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H17O4]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA GBASRNPKZKITEM 266.325274036007 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0180736 0.9999782554323876
0.7586304839641962 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1044.0 2 81.0699:[C]=[C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C](=[C][C][C][C])[C][C];107.0849:[C](=[C][C][C]([C])[C])[C][C];109.1003:[C](=[C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C](=[C][C][C]([C])[C][C])[C]([C])[C];163.1472:[C]=[C][C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C]=[C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H17O4]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 266.325274036007 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0431650 0.9987086742771182
0.7547829912824283 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1408.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2=[C][C]([C][C](C12[C][O])[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C]([C])[O])[C]([C][C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 264.97457094078084 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0144174 0.897120061824236
0.7546240939761933 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;696.0;1156.0;796.0;1056.0;1156.0;1044.0;1244.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;263.2007:[C]1[C][C]([C][C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C][C][C][C]3[O];297.24:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3331:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O];406.3329:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 264.9187883568732 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0108317 0.7466813903330153
0.7504967780876732 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1408.0;1044.0;1408.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C][C])=[C][C];107.0849:[C]([C][C][C]([C])[C])=[C][C];109.1003:[C]([C][C][C]([C])[C])=[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C][C])=C([C])[C];163.1472:[C][C][C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H20-H]+;213.0996:[C11H17O4]+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 263.46985035836383 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0435076 0.9960270325868161
0.7477374516937105 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;696.0;1056.0;696.0;1156.0;908.0;1156.0;1044.0;1492.0 2 81.0699:[C]([C])[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];109.1003:[C]([C][C][C])[C][C]([C])[C];137.1327:[C]([C][C]([C])[C][C])[C][C]([C])[C];263.2007:[C]([C][C]([C])[C]1[C]C([C]2[C][C][C][C]C12[C])=O)[C]([C][C])[O];297.24:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3331:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O];406.3329:[C]([C][C]([C])[C]([C])C1([C])[C][C][C]2[C]([C][C]([C]3[C][C]([C][C]C23[C])[O])[O])[C]1)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;109.1003:[C8H15-2H]+;137.1327:[C10H18-H]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA FHNDIJNVQICWKQ 262.50115957469427 81.0699_127.9;93.0706_97.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0390350 0.7835914545010415
0.7377714064527084 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;696.0;1056.0;696.0;1156.0;1244.0;1244.0;1408.0;1592.0 2 81.0699:[C]([C])[C]([C])[C][C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];109.1003:[C]([C][C][C]([C])[C])[C][C];137.1327:[C]([C][C][C]([C])[C][C][C])[C][C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C][C][O])[C][C];297.24:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]([C]=[C][C]([C]2[C][C]([C][C][C]2[C])[O])[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C17H28O2-H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA JBBOTAYOANLXIB 259.0024737375583 81.0699_127.9;93.0706_97.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0242030 0.7412829080513749
0.7348360444539057 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;808.0;708.0;1868.0;1668.0;1432.0;1168.0;1508.0;1056.0;1520.0 2 81.0699:[C]([C][C]([C])[C])[C];107.0849:C([C])([C])([C])[C][C]([C])[C];109.1003:C([C])([C])([C])[C][C]([C])[C];121.1:[C]1[C]C([C])([C])[C][C]([C])[C]1;137.1327:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;213.0996:[C]1([C]C([C])([C])[C]C([C])([C]1)O[C]=O)O[C]=O;263.2007:[C]([C])[C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;297.24:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0699:[C6H11-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H15+H]+H+;213.0996:[C11H14O4+2H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA TUSWWSUBXAJODB 257.9719837885637 81.0699_127.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0328982 0.6196129997844959
0.7318168564720892 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;696.0;1244.0;796.0;796.0;908.0;708.0;1144.0;1044.0;1044.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C])C(=[C])[C];107.0849:[C]([C][C][C][C])C(=[C])[C];109.1003:[C]([C][C][C][C])C(=[C])[C];121.1:[C]([C][C][C][C][C])C(=[C])[C];137.1327:[C]([C][C][C][C][C][C])C(=[C])[C];163.1472:[C][C][C]1[C]2[C][C][C]C2([C])[C][C][C]1;263.2007:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2[C]([C])[C]1[C]([C][O])[O];405.3331:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C];406.3329:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 256.9120658395488 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0018642 0.9329270881375424
0.7318168564720892 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;696.0;1244.0;796.0;796.0;908.0;708.0;1144.0;1044.0;1044.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C])C(=[C])[C];107.0849:[C]([C][C][C][C])C(=[C])[C];109.1003:[C]([C][C][C][C])C(=[C])[C];121.1:[C]([C][C][C][C][C])C(=[C])[C];137.1327:[C]([C][C][C][C][C][C])C(=[C])[C];163.1472:[C]1[C][C]C2([C])[C][C][C][C]([C][C])[C]12;263.2007:[C]1[C][C]([C][C][O])C2([C])[C][C][C]3[C]([C][C][C]([C]3[C])[O])[C]12;405.3331:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C];406.3329:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 256.9120658395488 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0018643 0.9329270881375424
0.7278470776714664 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;796.0;696.0;1408.0;1408.0;1408.0;1508.0;1244.0;1508.0 2 81.0699:[C]([C])[C][C][C][C];95.0847:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];137.1327:[C]([C])[C][C][C][C][C][C][C][C];213.0996:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C]O[C])=O;263.2007:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C]=O)[O];297.24:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0699:[C6H10-H]+;95.0847:[C7H12-H]+;109.1003:[C8H14-H]+;137.1327:[C10H18-H]+;213.0996:[C11H14O4+2H]+H+;263.2007:[C17H29O2-2H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA UKZGKCBDUXZRAW 255.5184329058792 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0316400 0.6098510884363534
0.7267847410849998 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;696.0;1244.0;796.0;1044.0;1244.0;908.0;1244.0;1044.0;1044.0;1144.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]C([C])([C][C])[C]1;109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]1[C][C]([C][C])C([C])([C])[C]1;137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]4[C]([C]3[C]O4)[O])[C]12;405.3331:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12;406.3329:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 255.14548838481176 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0428185 0.7259560456262449
0.7231953515761174 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;696.0;1408.0;796.0;1244.0;1408.0;908.0;1408.0;1156.0;1144.0;1144.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C])[C]([C])[C][C][C];107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]([C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C])[C]([C])[C][C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3C([C][C]([C]([C]3[C])[O])[O])=C12;405.3331:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O];406.3329:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H12-H]+;109.1003:[C8H15-2H]+;121.1:[C9H14-H]+;137.1327:[C10H18-H]+;163.1472:[C12H17+H]+H+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CMHZEZSZYMDGID 253.8853951447144 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0126455 0.9419321201802691
0.7099841125416139 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;696.0;1504.0;796.0;1256.0;1268.0;1068.0;1492.0;1392.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C]C1([C])[C];95.0847:[C]([C][C][C])[C][C][C];107.0849:[C]([C][C]([C])[C])[C][C][C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;137.1327:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1;263.2007:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12;406.3329:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 249.2474496223652 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0075095 0.7271062567360413
0.7099089021256839 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;696.0;1504.0;796.0;1256.0;1268.0;1068.0;1504.0;1404.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C]C1([C])[C];95.0847:[C]([C][C][C])[C][C][C];107.0849:[C]([C][C]([C])[C])[C][C][C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]([C])[C]1[C][C][C]C1([C])[C];137.1327:[C]([C])C1([C])[C][C][C][C]1[C][C];263.2007:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O];406.3329:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MDURQBXEJWFCKW 249.2210462085079 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0290442 0.7225756738781423
0.699069240543418 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;796.0;1404.0;696.0;1604.0;1451.0;1651.0;1144.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C]=[C])[C][C];95.0847:[C](=[C])[C]([C]=[C])[C][C];105.0703:[C]1=[C][C][C]=[C][C]1[C][C];107.0849:[C]1=[C][C][C]=[C][C]1[C][C];213.0996:[C](=[C][C]=O)[C]1[C][C]C([C][C]([C])[O])(O[C])O1;297.24:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0699:[C6H7+H]+H+;93.0706:[C7H8]+H+;95.0847:[C7H8+2H]+H+;105.0703:[C8H8]+H+;107.0849:[C8H8+2H]+H+;213.0996:[C11H15O4+H]+H+;297.24:[C18H33O3]+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA LOBKLUVDTHVJSR 245.41566809310535 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;213.0996_89.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0248023 0.5680718892329326
0.6884912358062047 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;696.0;696.0;1244.0;1244.0;1244.0;1244.0 2 81.0699:[C]([C])[C]([C])[C][C];95.0847:[C]([C])[C]([C])[C][C][C];109.1003:[C]([C][C][C]([C])[C])[C][C];137.1327:[C]([C][C][C]([C])[C][C][C])[C][C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C][C][O])[C][C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]2C3([C][C]([C][C][C]3[C])[O])O2)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0699:[C6H11-2H]+;95.0847:[C7H13-2H]+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C17H29O2-2H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA QKTFOALELBKRRS 241.70214738712036 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 7 20 1854 1854_CNP0103561 0.6774462929395111
0.6851323889341537 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;696.0;796.0;908.0;1256.0;696.0 2 81.0699:[C]([C][C]([C])[C])[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]([C][C]([C])[C])[C][C]([C])[C];263.2007:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O];406.3329:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0699:[C6H10-H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;263.2007:[C17H26O2]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 240.52298858378623 81.0699_127.9;109.1003_145.9;121.1_79.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 6 20 1854 1854_CNP0105362 0.9337986577760844
0.670731549411149 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1015.0;710.0;1201.0;1201.0;1201.0;808.0;1222.0 2 81.0699:[C]([C])[C][C][C][C];95.0847:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];137.1327:[C]([C])[C][C][C][C][C][C][C][C];263.2007:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)[C]=O;297.24:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C](C(=C1[C][C][C][N]1)C(=O)O[C][C][C][C][N]C(=[N])[N])[N] 434.336924584 CNP0429360 C23H42N6O2 81.0699:[C6H11-2H]+;95.0847:[C7H13-2H]+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C15H23N3O+H]+H+;297.24:[C17H32N2O2]+H+;405.3331:[C23H39N4O2+H]+H+;406.3329:[C22H41N5O2-H]+ UHFFFAOYSA GZDREYMWXMUQFI 235.4674211983689 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 8 20 1854 1854_CNP0429360 0.5418746150477886
0.638495835877562 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1191.0;1244.0;1044.0;1291.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;696.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1[C][C][C]C([C])([C][C]C(=O)[O])[C]1C(=O)[O];263.2007:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C([C])([C])[C]1C(=O)[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H26O2]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H43O3+2H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 224.15073221466605 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0157991 0.7124686274894358
0.6290318521219973 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;920.0;1224.0;1672.0;1572.0;1772.0 2 81.0699:[C][C]c([c][c])[c];213.0996:[C]([C][c][c]c([c][O])O[C])C([C][C]([C])[O])=O;263.2007:[C]([C])[C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c])=O)[O];297.24:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c][c]O[C])=O)[O] 434.339609952 CNP0026951 C27H46O4 81.0699:[C6H7+H]+H+;213.0996:[C11H15O4+H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H42O3+2H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA PBVYYGQREMPCPL 220.8283003846105 81.0699_127.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 6 20 1854 1854_CNP0026951 0.5036187693404603
0.5932955651296553 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1191.0;1584.0;1224.0;1684.0;1672.0;1572.0;1772.0 2 81.0699:[C]([C][C])c([c])[c];93.0706:[C]([C][C])c([c][c])[c];95.0847:[C]([C][C])c([c][c])[c];213.0996:[C]([C])[C]C(=O)O[C][C][C][c][c]c([c][O])[O];263.2007:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c];297.24:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c][c][O] 434.339609952 CNP0272302 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;213.0996:[C11H15O4+H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 208.28269797679312 81.0699_127.9;93.0706_97.9;95.0847_111.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 8 20 1854 1854_CNP0272302 0.506948935264674
0.578870242838209 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 1191.0;1224.0;1572.0;1572.0;1672.0 2 213.0996:[C]([C])[C][C][C][C][C]OC([c]c([c][O])[O])=O;263.2007:[C]([C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][c][c])=O;297.24:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;405.3331:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];406.3329:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c][c])[c][O])=O 434.33960995199993 CNP0260359 C27H46O4 213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA PXSMFASSTNYNAH 203.21853565595964 213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 5 20 1854 1854_CNP0260359 0.5244189335119184
0.5415339392870141 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;1168.0;1268.0;896.0 2 81.0699:[C]([C][C]([C])[C])[C];297.24:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0699:[C6H11-2H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H43O3+2H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 190.1112304725407 81.0699_127.9;297.24_93.9;405.3331_999.0;406.3329_131.9 4 20 1854 1854_CNP0118807 0.5553664103334013
1.0 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;1056.0;348.0;796.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H45O3]+ UHFFFAOYSA USFJGINJGUIFSY 272.5630333408217 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0082935 1.0
0.9522968577747164 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;972.0;696.0;1144.0;908.0;1244.0;960.0;1244.0;612.0 2 81.0689:[C]([C])([C])C(=[C])[C];95.0867:[C]1[C][C]([C])[C][C][C]1;97.1013:[C][C][C]([C])C(=[C])[C];113.0592:[C]([C])([C]C([C])([C])[O])[O];157.0848:[C]([C][C]([C]C([C])([C][O])[O])[O])[C];161.1325:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C];243.1748:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=C2[C][C]([C][C][C]2)[O];297.2414:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3332:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H11+H]+H+;113.0592:[C6H11O2-2H]+;157.0848:[C8H15O3-2H]+;161.1325:[C12H17]+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MFJFGVYYYBRESE 259.56092019600976 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0228519 0.894625109520179
0.915179223149691 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;1408.0;796.0;796.0;1144.0;708.0;708.0;1508.0;348.0;1508.0 2 81.0689:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]=C([C]=O)[O];135.0017:C1([C])=C(C([C]=[C]C1=O)=O)[O];149.0237:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];157.0848:[C]([C])[C]C(=[C][O])C([C]O[C])=O;209.076:[C]([C])[C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H12-H]+;97.1013:[C7H14-H]+;113.0592:[C6H7O2+H]+H+;135.0017:[C7H3O3]+;149.0237:[C8H5O3]+;157.0848:[C8H10O3+2H]+H+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H46O3-H]+ UHFFFAOYSA UKZGKCBDUXZRAW 249.4440251121765 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;135.0017_215.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 10 19 1860 1860_CNP0316400 0.9639364791612378
0.9124222182612188 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1392.0;696.0;1392.0;1044.0;1056.0;1156.0;696.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1([C][C]([C]([C])[C]1)[O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O];297.2414:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;161.1325:[C12H16]+H+;243.1748:[C17H24O-H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 248.69256749683908 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0255511 0.9342664429126942
0.9082952527754412 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1392.0;696.0;1392.0;1244.0;1056.0;1244.0;696.0 2 81.0689:[C]([C][C])[C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C])C([C])([C][C][O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.2414:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 247.56770926554267 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0220153 0.9271872814044031
0.9075212555286718 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1392.0;696.0;1592.0;1244.0;1056.0;1156.0;696.0 2 81.0689:[C][C]=[C][C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C][C]=C([C])[C]([C])[C];113.0592:[C]([C])C([C])([C][C][O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O];297.2414:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3332:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H24O-H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 247.3567462281657 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0212075 0.9295613998805001
0.9061659088265256 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1392.0;696.0;1392.0;1244.0;1056.0;1244.0;696.0 2 81.0689:[C][C]=[C][C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C])([C]([C])[O])[C][C][O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.2414:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 246.9873288198003 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0219502 0.9269971793336674
0.8717564813581781 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;1604.0;796.0;796.0;1044.0;1244.0;1044.0;708.0;1044.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C](=[C])[C]([C]=[C])[C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]1[C][C]OC1([C])O[C];149.0237:[C]1=[C]C([C]=[C][C]1O[C]O[C])=O;157.0848:[C]1[C][C]OC1([C][C]([C])[O])O[C];209.076:[C]1=[C]C([C]=[C]C12[C][C]C([C][C][O])([O])O2)=O;297.2414:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0689:[C6H7+H]+H+;95.0867:[C7H8+2H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;149.0237:[C8H7O3-2H]+;157.0848:[C8H13O3]+;209.076:[C11H12O4]+H+;297.2414:[C18H33O3]+;405.3332:[C26H46O3-H]+ UHFFFAOYSA LOBKLUVDTHVJSR 237.6085908935065 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0248023 0.8593096633608663
0.8389580742741365 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1392.0;1144.0;1244.0;1592.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C][C][C]([C][C][C]=O)[O];157.0848:[C]1[C][C]([C][C](C([C][O])=O)[C]1)[O];209.076:[C]1[C][C]([C][C]2C([C]([C]C([C])([C]12)[O])[O])=O)[O];297.2414:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;209.076:[C11H15O4-2H]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HDWDAAVLZGJPEN 228.668957569933 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0318063 0.8847375386060564
0.8372775605593948 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;896.0;696.0;696.0;1044.0;1044.0;1156.0;1492.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]([C][C][C])[C]([C])[C];97.1013:[C]([C][C][C])[C]([C])[C];113.0592:[C][C][C][C]([C])C(=O)[O];157.0848:[C][C][C][C]([C][C]([C])[O])C(=O)[O];161.1325:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;297.2414:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3332:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H13O3]+;161.1325:[C12H18-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA RFFGURXMMBLWTB 228.21091165427217 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0135293 0.9303600277356868
0.8338686692343474 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;1044.0;696.0;1044.0;1044.0;796.0;1044.0;1756.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;297.2414:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];405.3332:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H11]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H17]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 227.28177389438804 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0370768 0.886446220877059
0.8313955723702554 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;348.0;448.0;708.0;696.0;1156.0;1156.0 2 81.0689:[C]([C])=[C][C]=[C][C];95.0867:[C]([C])=[C][C]=[C][C][C];97.1013:[C]([C])=[C][C]=[C][C][C];113.0592:[C]1=[C][C]O[C][C]1O[C];157.0848:[C](=[C][C][C]C(=O)O[C])[C]O[C];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];405.3332:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H8O2]+H+;157.0848:[C8H11O3+H]+H+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 226.60769911136543 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0228904 0.884551422594047
0.8257134165696507 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1044.0;708.0;1144.0;796.0;1492.0;1244.0;1492.0 2 81.0689:[C][C]=C([C])[C][C];95.0867:C([C])(=[C])[C][C]([C])[C];97.1013:C([C])(=[C])[C][C]([C])[C];113.0592:[C]1[C][C]([O])O[C][C]1[C];157.0848:[C]([C][C]([C][C])O[C][O])[C]([C])[O];161.1325:[C]1[C]=C([C])[C]([C])C([C])([C])[C]([C])[C]1;297.2414:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3332:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 225.0589534904375 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0167351 0.8917536336944417
0.8147516531718701 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1201.0;796.0;1015.0;1265.0;1213.0;448.0;1465.0;1222.0 2 81.0689:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C][C])[C]OC([C])=O;149.0237:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];157.0848:[C]([C][C][N]C(=[N])[N])[C]O[C]=O;243.1748:[C]([C])[C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 434.336924584 CNP0429360 C23H42N6O2 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H8O2]+H+;149.0237:[C7H7N2O2-2H]+;157.0848:[C6H12N3O2-H]+;243.1748:[C11H20N4O2+2H]+H+;297.2414:[C17H32N2O2]+H+;405.3332:[C23H39N4O2+H]+H+ UHFFFAOYSA GZDREYMWXMUQFI 222.071182007974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;149.0237_287.7;157.0848_163.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0429360 0.7879064824348446
0.8068313343526688 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;1392.0;696.0;1592.0;1392.0;696.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C][C]=C([C])[C]([C])[C];113.0592:[C]([C][C][O])[C]([C])[C]=O;297.2414:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3332:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O 434.33960995199993 CNP0160955 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H9O2]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA UKIITENPLDPEOU 219.9123958855861 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0160955 0.9039777181363727
0.8034178151287952 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1044.0;696.0;1044.0;1044.0;1244.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C])([C][C][C])[C][C];113.0592:[C]([C][C]([C])C(=O)[O])[C];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;297.2414:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3332:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;161.1325:[C12H19-2H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HSINOMROUCMIEA 218.98199673155992 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0079994 0.9313715853780788
0.8016989053317419 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;1056.0;696.0;1256.0;1044.0;1156.0;1492.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]1[C][C][C][C][C]1[C];113.0592:[C]1([C])[C][C]OC1([C])[O];161.1325:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;297.2414:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3332:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H9O2]+;161.1325:[C12H18-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 218.5134854632358 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0160485 0.8203477017440425
0.7911344799782738 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;1156.0;696.0;796.0;1392.0;1144.0;1592.0 2 81.0689:[C]([C])[C]([C])[C][C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C][O])[C]([C])[C]=O;157.0848:[C]1[C][C]([C][C]([C][O])[C]1[C]=O)[O];297.2414:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3332:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H9+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA JBBOTAYOANLXIB 215.63401364339185 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0242030 0.8906598561959596
0.7903786399588286 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 1191.0;796.0;796.0;820.0;708.0;1672.0;348.0;1672.0 2 97.1013:[C]([C])[C][C][C]([C])[C];113.0592:[C]([C])[C][C][C]O[C]=O;135.0017:[c]1[c][c][c]c(c1C(=O)[O])[O];149.0237:[c]1[c][c][c]c(c1C(=O)O[C])[O];157.0848:[C]([C])[C][C][C]OC([c][c][O])=O;209.076:[C]([C])[C][C]OC(c1[c][c][c]c(c1[O])[O])=O;297.2414:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;405.3332:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 434.33960995199993 CNP0260359 C27H46O4 97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;135.0017:[C7H4O3-H]+;149.0237:[C8H5O3]+;157.0848:[C8H11O3+H]+H+;209.076:[C11H13O4]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA PXSMFASSTNYNAH 215.4279995949715 97.1013_219.8;113.0592_167.8;135.0017_215.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0260359 0.8544742602720183
0.7756052836461166 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;808.0;796.0;808.0;696.0;1520.0 2 81.0689:[C]([C][C]([C])[C])[C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C][C]C(=O)[O];209.076:[C]1([C][C]([C])C2=[C]C(=O)OC2([C])[C]1)O[C]=O;297.2414:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0689:[C6H11-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H12O4]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H46O3-H]+ UHFFFAOYSA TUSWWSUBXAJODB 211.40132878575392 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0328982 0.9662804367368617
0.7730348101092365 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1392.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C]C([C][C])=O)([C])[O];157.0848:[C]1[C]C([C]([C])C([C]1)([C][O])[O])=O;161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1([C]C([C]2[C]([C])[C][C][C](C2([C]1)[O])[O])=O)[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA NGKGCAWHVVDTNN 210.7007127214196 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0138241 0.8542947211684789
0.7725666701164883 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1492.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C]=O)[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1([C][C]([C]2[C]([C])[C][C]C(C2([C]1)[O])=O)[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA SJBPBUGDAAYBRC 210.573115064968 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0418038 0.8544422557335339
0.7643152484688095 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;1056.0;696.0;1044.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C][C][C][C]([C])[C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3332:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H13]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 208.32408255130247 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0108317 0.863246668022577
0.7643152484688095 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;1056.0;696.0;1044.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3332:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H13]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 208.32408255130247 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0301708 0.8532340953863418
0.7640801663575126 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;1156.0;696.0;1392.0;1492.0;1492.0 2 81.0689:[C](=[C])[C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][C]([C][C])[O])[O];297.2414:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3332:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H9+H]+H+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 208.2600078579633 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0239271 0.8714841649504965
0.7630964371587933 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;1156.0;696.0;1392.0;1392.0;1492.0 2 81.0689:[C]([C])[C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][O])[C]C([C])=O;297.2414:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3332:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H9+H]+H+;97.1013:[C7H12]+H+;113.0592:[C6H8O2]+H+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA FHNDIJNVQICWKQ 207.9918796435744 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0390350 0.8843097825908363
0.7453088081345939 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1044.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];209.076:[C]1[C][C]([C]C2([C]([C]3[C]([C]([C])[C]12)O3)[O])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA DBJWGAREGVFGBK 203.1436295207974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;405.3332_999.0 7 19 1860 1860_CNP0017691 0.8018842678710387
0.7453088081345939 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;1044.0;696.0;796.0;1044.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];209.076:[C]1[C][C]([C]C2([C]([C]=[C]C([C])([C]12)[O])[O])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 203.1436295207974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;405.3332_999.0 7 19 1860 1860_CNP0290115 0.8306831124400018
0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C][C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA GBASRNPKZKITEM 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0180736 0.8608404292644095
0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0428039 0.8607915281834522
0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C]=[C][C][C]([C])[C];95.0867:[C](=[C][C][C][C])[C][C];97.1013:[C](=[C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]=[C][C][C]([C])[C]1[C][C][C]C1([C])[C];405.3332:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0431650 0.8607915281834522
0.7362265531922917 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;1244.0;696.0;1044.0;1044.0;796.0;1044.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]([C])[C]([C])[C][C][C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;405.3332:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H17]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CMHZEZSZYMDGID 200.66814256414884 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0126455 0.8505284084889491
0.7357766469824825 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;796.0;696.0;696.0;1492.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C])C(=[C])[C];97.1013:[C]([C][C][C])C(=[C])[C];113.0592:[C]([C][C])[C][C]([C][O])[O];157.0848:[C]1([C])[C]([C]([C]([C][C]1[C])[O])[O])[O];161.1325:[C][C][C]1[C]2[C][C][C]C2([C])[C][C][C]1;405.3332:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 200.54551476288435 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0018642 0.8283472879243781
0.7357766469824825 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;796.0;696.0;696.0;1492.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C])C(=[C])[C];97.1013:[C]([C][C][C])C(=[C])[C];113.0592:[C]([C])[C]([C])[C]([C][O])[O];157.0848:[C]1[C][C]([C](C([C])([C]1[C])[O])[O])[O];161.1325:[C]1[C][C]C2([C])[C][C][C][C]([C][C])[C]12;405.3332:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 200.54551476288435 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0018643 0.8283472879243781
0.734317274192897 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;1044.0;696.0;1144.0;1392.0;696.0;1244.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]1[C][C]C([C])([C])[C]1;113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C2([C]O[C][C]12)[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;405.3332:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H9O2]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 200.14774368857988 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0428185 0.7988996124421115
0.73331675873249 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;920.0;796.0;796.0;708.0;1772.0 2 81.0689:[C][C]c([c][c])[c];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]([C][C]=O)[O];209.076:[C]([C]c1[c][c]c(c([c]1)[O])[O])C([C][C][O])=O;297.2414:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O 434.339609952 CNP0026951 C27H46O4 81.0689:[C6H7+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H12O4]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H42O3+2H]+H+ UHFFFAOYSA PBVYYGQREMPCPL 199.87504015978695 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0026951 0.7936065023942291
0.7315143436782551 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1492.0;1056.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C][C])=[C][C];97.1013:[C]([C][C][C][C])=[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C][O])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 199.38376844526556 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0128325 0.8576689230491358
0.7315143436782551 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1492.0;1056.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C][O])[O])[O];161.1325:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 199.38376844526556 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0431513 0.8576689230491358
0.7309351394626212 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1684.0;1191.0;796.0;796.0;1772.0;348.0;1772.0 2 81.0689:[C]([C][C])c([c])[c];95.0867:[C]([C][C])c([c][c])[c];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]C(=O)O[C];157.0848:[C]([C][C]OC([C])=O)[c][c][c][O];209.076:[C]([C][C]OC([C])=O)c1[c][c]c(c([c]1)[O])[O];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O] 434.339609952 CNP0272302 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H9+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;157.0848:[C8H10O3+2H]+H+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 199.22589878732856 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0272302 0.8674798877906291
0.7042350202420474 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;796.0;1168.0;808.0;1044.0;896.0 2 81.0689:[C]([C][C]([C])[C])[C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C][C]C(=O)[O];209.076:[C](=[C]C([C])=O)[C]1C([C])([C][C]OC([C])=O)O1;297.2414:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0689:[C6H11-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 191.9484333020074 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0118807 0.9027978834302611
0.7019078436117524 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C][C])=[C][C];97.1013:[C]([C][C][C][C])=[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 191.31413098053432 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0435076 0.8441590823436985
0.6978355048946624 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;696.0;1244.0;1156.0 2 81.0689:[C]([C][C]([C])[C])[C];113.0592:[C]([C])([C]([C])[O])[C][C][O];243.1748:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];405.3332:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0689:[C6H10-H]+;113.0592:[C6H11O2-2H]+;243.1748:[C17H24O-H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 190.204161987013 81.0689_231.8;113.0592_167.8;243.1748_159.8;405.3332_999.0 4 19 1860 1860_CNP0105362 0.835434411495389
0.6889536893649801 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;1044.0;696.0;796.0;1392.0;1392.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C]([C])[O])=[C][C][O];157.0848:C([C][C][O])(=[C][C][O])[C]([C])[C][O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H12O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 187.7833074046692 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0144174 0.8126081936669143
0.6860809931301682 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;1244.0;696.0;796.0;1392.0;1504.0 2 81.0689:[C]([C])[C]([C])[C][C];95.0867:[C]([C])[C]([C])[C][C][C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])([C][C]1[C]([C])O1)[O];157.0848:[C]1[C][C]([C][C](C1([C])[C]=O)[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QKTFOALELBKRRS 187.0003166050421 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0103561 0.839717146895339
0.6609420319434272 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1256.0;696.0;1056.0;1044.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];113.0592:[C]1[C][C]([C]([C][C]1)[O])[O];405.3332:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 180.1483650889468 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;405.3332_999.0 5 19 1860 1860_CNP0075095 0.7901715431769984
0.6609420319434272 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1256.0;696.0;1056.0;1044.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];405.3332:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MDURQBXEJWFCKW 180.1483650889468 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;405.3332_999.0 5 19 1860 1860_CNP0290442 0.7853220722434244
0.6397588916058538 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1044.0;796.0;1191.0;1044.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])(C(=O)[O])[C]([C])[C];157.0848:[C]([C][C]=O)[C]([C])[C]([C])C(=O)[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1[C][C][C]([C])[C]([C][C]C(=O)[O])[C]1C(=O)[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 174.37462410285343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0157991 0.8290140537277907
1.0 InChI=1S/C28H50O4/c1-17(2)18(3)6-7-19(4)22-8-9-24-21-14-25(31)28(32)15-20(30)10-12-26(28,5)23(21)11-13-27(22,24)16-29/h17-25,29-32H,6-16H2,1-5H3 448.0;1244.0;1492.0;1044.0;1244.0;1244.0;1244.0;1244.0;1244.0;348.0 2 95.0865:[C]([C])[C]([C])[C][C][C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C]([C])[C][C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C]1[C][C]([C]C2([C]([C][C][C]([C][C])[C]12)[O])[O])[O];265.1381:[C]1[C][C]([C]C2([C]([C][C]3[C]([C][C][C]([C][O])[C]3)[C]12)[O])[O])[O];279.1552:[C]1[C][C]([C]C2([C]([C][C]3[C]([C][C][C]([C][O])[C]3[C])[C]12)[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C][C]12)[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C][C]12)[O])[O])[O] 450.37091008 CNP0418725 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H46O3]+H+;420.3522:[C27H46O3+H]+H+ UHFFFAOYSA JNMZYUSSPYVEHM 381.0760863671378 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0418725 1.0
0.8525382707630953 InChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/p+1 448.0;796.0;1144.0;348.0 2 95.0865:[C][C][C]([C])C(=[C])[C];123.1177:[C]1[C][C][C]C(=[C][C])[C]1[C];419.3481:[C]1[C][C]([C])C23[C][C]C4([C][C][C]([C][C]12)C3([C])[N+]4)C5=[C]C([C])=C6[C][C]([C][C]C6([C])[C]5)C(=[C])[C];420.3522:[C]1[C][C]([C])C23[C][C]C4([C][C][C]([C][C]12)C3([C])[N+]4)C5=[C]C([C])=C6[C][C]([C][C]C6([C])[C]5)C(=[C])[C] 450.37304157609 CNP0097233 C31H48NO+ 95.0865:[C7H12-H]+;123.1177:[C9H13+H]+H+;419.3481:[C30H44N]+H+;420.3522:[C30H44N+H]+H+ UHFFFAOYSA UJRANROAICYYSX 324.8819477006076 95.0865_179.3;123.1177_161.4;419.3481_999.0;420.3522_243.3 4 18 1868 1868_CNP0097233 0.43328365151470555
0.7671399034132372 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1044.0;1044.0;1156.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C])[C][C]([C][O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;195.0983:[C]1[C][C][C]C2([C]([C]([C][C]C12[C])[O])[O])[O];209.1154:[C]1[C][C][C]C2([C]([C]([C][C]([C])C12[C])[O])[O])[O];265.1381:[C]1[C][C]2[C]([C][C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];279.1552:[C]1[C][C]2[C]([C]([C])[C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 450.37091007999993 CNP0222299 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;195.0983:[C11H16O3-H]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA XMPORRMUVWJINB 292.3386720887805 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0222299 0.9517899035063114
0.7657931824745525 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1492.0;1044.0;1156.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C][C][C]([C]([C])[O])[O];113.0591:[C]([C])([C]([C])[C]([C])[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;195.0983:[C]1[C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O];209.1154:[C]1[C][C](C2([C])[C]([C])[C][C][C](C2([C]1)[O])[O])[O];265.1381:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C][C]1;279.1552:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C]([C])[C]1;419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 450.37091007999993 CNP0281346 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H10O2-H]+;123.1177:[C9H15]+;195.0983:[C11H16O3-H]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA RGALWYBFQVYHJV 291.8254689440379 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0281346 0.9514577566259261
0.743838579257571 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1044.0;1044.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;209.1154:[C]1[C][C][C]C2([C]([C][C][C]([C][O])C12[C])[O])[O];265.1381:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]([C]3C12[C])[O])[O])[O])[O];279.1552:[C]1[C][C]([C]C2([C]([C][C]3[C]([C])[C][C][C]([C]3C12[C])[O])[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 450.37091007999993 CNP0147996 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA VIJCVYMDNFFBAQ 283.4590946723672 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 9 18 1868 1868_CNP0147996 0.946043009769967
0.7257249128939031 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1244.0;1492.0;1044.0;1244.0;1244.0;1244.0;1244.0;796.0 2 95.0865:[C]([C][C][C])[C]([C])[C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C]([C])[C][C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];279.1552:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C]([C][O])[C]1;419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 450.37091007999993 CNP0238271 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA ZCMRWDBWJQLSDG 276.5564095847405 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;279.1552_135.8;419.3481_999.0;420.3522_243.3 9 18 1868 1868_CNP0238271 0.9415755677022052
0.6809111282732526 InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3 696.0;908.0;1492.0;1044.0;908.0;1244.0;1244.0;796.0 2 95.0865:[C]([C])[C]([C])[C]([C])[C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C][C])[C]([C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];419.3481:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O];420.3522:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 450.37091007999993 CNP0315340 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA DDUGSCXKUOFBQJ 259.47894792620326 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;419.3481_999.0;420.3522_243.3 8 18 1868 1868_CNP0315340 0.9305229744496585
0.6620881008700055 InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33) 865.0;1001.0;2020.0;1001.0;1256.0;1256.0;765.0 2 95.0865:[C]1[C][C][C][C][C]1[C];112.0756:[C][C][C]([C])N=C([c])[O];123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;195.0983:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C][C]([C])[C][C]2;209.1154:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C][C]([C])[C]([C])[C]2;419.3481:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N][C])C5([C])[C][C][C]43)[C]2;420.3522:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N][C])C5([C])[C][C][C]43)[C]2 450.361014092 CNP0204488 C30H46N2O 95.0865:[C7H11]+;112.0756:[C6H8NO+H]+H+;123.1177:[C9H15]+;195.0983:[C14H15N-2H]+;209.1154:[C15H17N-2H]+;419.3481:[C29H41N2+H]+H+;420.3522:[C29H41N2+2H]+H+ UHFFFAOYSA SFKPSOAYNYYOLN 252.30594230979244 95.0865_179.3;112.0756_148.6;123.1177_161.4;195.0983_115.3;209.1154_125.5;419.3481_999.0;420.3522_243.3 7 18 1868 1868_CNP0204488 0.3712334125533381
0.6305798547085941 InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3 696.0;1044.0;1244.0;1044.0;1044.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C])([C])[C]([C][O])[O];113.0591:[C]1[C][C]([C]([C][C]1)[O])[O];123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;419.3481:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O];420.3522:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O] 450.37091007999993 CNP0226277 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H9O2-2H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA VXBLCLVRWCLEOX 240.29890317430943 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;419.3481_999.0;420.3522_243.3 6 18 1868 1868_CNP0226277 0.912371660637247
0.6071337529824113 InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3 696.0;1056.0;796.0 2 123.1177:[C]1[C][C]C([C])([C])[C][C]1[C];419.3481:[C]([C][C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O])[C]2[C]([C][C][C]3C([C])([C])[C]([C][C]C23[C])[O])[O];420.3522:[C]([C][C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O])[C]2[C]([C][C][C]3C([C])([C])[C]([C][C]C23[C])[O])[O] 450.37091007999993 CNP0193743 C28H50O4 123.1177:[C9H14]+H+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA AGTWEFWCYVDEIC 231.3641544879299 123.1177_161.4;419.3481_999.0;420.3522_243.3 3 18 1868 1868_CNP0193743 0.8469152483614668
0.5694171040184282 InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3 908.0;808.0 2 419.3481:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C])[O])[O])=O;420.3522:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C])[O])[O])=O 450.37091008 CNP0232593 C28H50O4 419.3481:[C27H45O3+H]+H+;420.3522:[C27H45O3+2H]+H+ UHFFFAOYSA RCALENMNSKMKAZ 216.991241509852 419.3481_999.0;420.3522_243.3 2 18 1868 1868_CNP0232593 0.4200572708972356
0.5440987999725168 InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3 1048.0;1001.0;1044.0;1001.0;1048.0 2 95.0865:[C]1[C][C][C][C][C]1[C];112.0756:[C][C][C]([C])N([C])[C]=O;123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;419.3481:[c]1[c][c][c]c([c]1)[C]N([C])[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N])C5([C])[C][C][C]43)[C]2;420.3522:[c]1[c][c][c]c([c]1)[C]N([C])[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N])C5([C])[C][C][C]43)[C]2 450.361014092 CNP0189379 C30H46N2O 95.0865:[C7H11]+;112.0756:[C6H10NO]+;123.1177:[C9H14]+H+;419.3481:[C29H43N2]+;420.3522:[C29H43N2]+H+ UHFFFAOYSA NISGMKNSSUMSSN 207.34304129058285 95.0865_179.3;112.0756_148.6;123.1177_161.4;419.3481_999.0;420.3522_243.3 5 18 1868 1868_CNP0189379 0.3415175253674805
1.0 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 348.0;1201.0;1201.0;1265.0;610.0;405.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];239.1259:[C]([C][C]N=[C][N][N])[C]OC([C][C]([C])[N][C]=[N])=O;406.3248:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C][N]1)C(=O)O[C][C][C][C]N=[C][N][N];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C10H17N5O2]+;406.3248:[C23H42N4O2]+;419.3508:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 323.01923981848853 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;406.3248_249.8;419.3508_999.0 6 15 1872 1872_CNP0053443 0.8669395195328972
0.8552094918195643 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 348.0;1201.0;1201.0;1265.0;305.0;1015.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];239.1259:[C]([C][C][N]C(=[N])[N])[C]OC([C][C]([C])[N][C]=[N])=O;406.3248:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C10H17N5O2]+;406.3248:[C23H41N4O2]+H+;419.3508:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 276.2491199331116 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;406.3248_249.8;419.3508_999.0 6 15 1872 1872_CNP0153576 0.8083714154897541
0.7562772064065245 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 348.0;1408.0;1408.0;708.0;448.0;448.0;796.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];149.022:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;197.0811:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;239.1259:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 244.2920883054857 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0276130 0.8541755996852878
0.7562772064065245 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 348.0;1408.0;1408.0;708.0;448.0;448.0;796.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];149.022:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];197.0811:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];239.1259:[C]([C])[C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 244.2920883054857 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0317656 0.8911684362227269
0.7436993408441188 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 348.0;1044.0;1244.0;1044.0;1144.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;173.081:[C]1[C][C]([C]C([C]C(=O)[O])([C]1)[O])[O];197.0811:[C]1[C][C]([C]C2([C]([C][C][C]12)C(=O)[O])[O])[O];239.1259:[C][C][C]1[C][C](C(=O)[O])C2([C][C]([C][C]C12[C])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;173.081:[C8H11O4+H]+H+;197.0811:[C10H13O4]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 240.22919573297827 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 8 15 1872 1872_CNP0429152 0.8622390580233252
0.7066224333505002 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 348.0;1044.0;1244.0;1044.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;197.0811:[C]1[C][C]([C]C2([C]([C]=[C][C]([C]12)[O])[O])[O])[O];239.1259:[C]1[C][C]([C]C2([C]([C]=[C]C([C][C])(C12[C])[O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;197.0811:[C10H13O4]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 228.25264125956917 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0282445 0.8124737018636443
0.6784703600217399 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 348.0;708.0;1772.0;448.0;448.0;1191.0 2 85.1006:[C]([C])[C][C][C][C];149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];173.081:[C]([C])[C][C]OC([c]c([c][O])[O])=O;197.0811:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;239.1259:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 85.1006:[C6H13]+;149.022:[C8H5O3]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 219.15897993359863 85.1006_432.9;149.022_477.3;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0184363 0.8045526945657004
0.6784703600217399 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 348.0;708.0;1772.0;448.0;448.0;1191.0 2 85.1006:[C]([C])[C]([C])[C][C];149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];173.081:[C]([C])[C][C]OC([c]c([c][O])[O])=O;197.0811:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;239.1259:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3508:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 85.1006:[C6H13]+;149.022:[C8H5O3]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 219.15897993359863 85.1006_432.9;149.022_477.3;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0299628 0.8045526945657004
0.6721107589517611 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 448.0;1044.0;1244.0;796.0;796.0;1244.0;696.0 2 85.1006:C(=[C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C][C]([C])[C]=[C])[C][C];173.081:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];197.0811:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3508:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 217.10470643042524 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0018469 0.7939292476129429
0.6721107589517611 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;796.0;1244.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];197.0811:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 217.10470643042524 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0189076 0.7939292476129429
0.6710836341389508 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 348.0;1672.0;1672.0;708.0;448.0;448.0;1191.0 2 85.1006:[C]([C][C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][c];109.1004:[C][C][C][C]([C])[C][C][c];149.022:[c]1[c][c]c([c]c1OC([C])=O)[O];197.0811:[C]([C])c1c([c][c]c(c1[O])[O])OC([C])=O;239.1259:[C]([C][C]([C])[C])c1c([c][c]c(c1[O])[O])OC([C])=O;419.3508:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 216.77292535419252 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0078158 0.6746630701355134
0.6668486354417577 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;1044.0;1244.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1[C][C]([C]C([C]([C][O])[O])([C]1)[O])[O];197.0811:[C]1[C][C]([C]C2([C]([C]([C][C][C]12)[O])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H13O4]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 215.40493929439296 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0356558 0.7915175660405377
0.651889599242218 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 348.0;1244.0;1244.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;239.1259:[C]1([C][C]2[C]([C][C][C]([C]3[C]O3)C2([C])[C]([C]1)[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 210.5728827928004 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0303195 0.7715879351803181
0.6319329608884685 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;1592.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;239.1259:[C13H21O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 204.12650464243976 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0427984 0.7755153781883934
0.6291342794160422 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 612.0;1044.0;1244.0;796.0;1592.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C](=[C][C]([C])[C][C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];419.3508:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;239.1259:[C13H21O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 203.22247668072248 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0199361 0.8068130514641768
0.6226308494512626 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;1044.0;1244.0;796.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 201.12174367728664 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;419.3508_999.0 6 15 1872 1872_CNP0394537 0.7712521314791673
0.6201475770183298 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 348.0;1244.0;1244.0;1392.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C][C][C])[C]([C])[C];109.1004:[C]([C][C][C])[C]([C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C]=C([C]C12[C])[C][C][O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C13H19O4]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 200.31959890373847 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;419.3508_999.0 5 15 1872 1872_CNP0124334 0.7783177588585009
0.6183273306219055 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 348.0;1244.0;1244.0;1492.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C][C][C])[C]([C])[C][C];239.1259:C1(=[C])[C][C]([C][C](C1([C])[C][C]([C][C][C][O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 199.73162429648312 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;419.3508_999.0 5 15 1872 1872_CNP0250832 0.7922318895138273
0.6040229928177042 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 696.0;808.0;1244.0;920.0;1056.0;1056.0;1191.0 2 85.1006:[C]([C])[C][C]([C])[C];95.0865:[C]1[C][C]([C])[C][C][C]1;109.1004:[C]([C][C]([C])[C])[C][C][C];173.081:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];197.0811:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C];239.1259:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C][C]([C])[C];419.3508:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H12-H]+;109.1004:[C8H15-2H]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H13O4]+;239.1259:[C13H19O4]+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 195.1110479728632 85.1006_432.9;95.0865_266.4;109.1004_249.8;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0156038 1.0
0.5786630638757587 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;1044.0;1244.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 186.91930300418505 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0018049 0.7506059901012657
0.5776587947149029 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 448.0;1244.0;1244.0;796.0;696.0 2 85.1006:C(=[C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C][C]([C])[C]=[C])[C][C];419.3508:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 186.59490474327225 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0330250 0.7449210170151301
0.57726942988852 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 348.0;1392.0;1056.0;1256.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])C([C])=[C];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];419.3508:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H10]+H+;107.085:[C8H10]+H+;109.1004:[C8H10+2H]+H+;419.3508:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 186.469132413042 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0158088 0.762272109769693
0.5758643824033322 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 612.0;1044.0;1244.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C][C][C];107.085:[C](=[C][C][C])[C]([C])[C][C];109.1004:[C](=[C][C]([C])[C][C])[C][C];419.3508:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 186.01527504246772 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0431583 0.8310671550519662
0.5755002854809665 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 896.0;708.0;1244.0;796.0;696.0 2 85.1006:[C]([C][C]=[C])[C][C];95.0865:[C][C]C(=[C])[C]([C])[C];107.085:[C]([C][C]=[C])[C]([C])[C][C];109.1004:[C]([C]C(=[C])[C][C])[C][C];419.3508:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 185.8976647313849 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0144826 0.7401652287300495
0.5755002854809665 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 896.0;708.0;1244.0;796.0;696.0 2 85.1006:[C](=[C][C][C])[C][C];95.0865:[C]=[C][C]([C])[C]([C])[C];107.085:[C](=[C][C][C])[C]([C])[C][C];109.1004:[C](=[C][C]([C])[C][C])[C][C];419.3508:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 185.8976647313849 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0252176 0.7787103844880152
0.5735449823594664 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 696.0;908.0;1244.0;1044.0;696.0 2 85.1006:[C]([C][C][C])[C][C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 185.26606420346323 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0398888 0.7655434564716426
0.5735449823594664 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 696.0;908.0;1244.0;1044.0;696.0 2 85.1006:[C]([C][C][C])[C][C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 185.26606420346323 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0430643 0.777786442173078
0.5733595327691172 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 896.0;708.0;1244.0;1044.0;696.0 2 85.1006:[C](=[C][C][C])[C][C];95.0865:[C](=[C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 185.206160417764 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0307592 0.7784098518510555
0.5715539741341279 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 808.0;1044.0;1244.0;1044.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 184.62293024004205 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0430813 0.7411282774940112
0.570723933440793 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 908.0;1044.0;1244.0;1044.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 184.35481112626255 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0204072 0.7792546775188234
0.5702855748753061 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1144.0;1044.0;1056.0;1044.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H10]+H+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 184.2132128756711 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0116860 0.7579092362320381
0.569680714266093 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1144.0;1044.0;1156.0;1044.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C][C]([C])[C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H12-H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 184.01783126148692 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0276987 0.9462005772816807
0.5652114542462845 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 448.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]([C]C(=[C])[C]([C])[C])[C];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 182.57417428733723 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0284610 0.7399003873326813
0.563484653639562 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1256.0;1492.0;1504.0;1404.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C]1[C])[C][C];109.1004:[C]1[C][C]([C][C]1[C])[C][C];419.3508:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H12-H]+;107.085:[C8H12-H]+;109.1004:[C8H12]+H+;419.3508:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 182.0163844680356 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0208809 0.6957596685253965
0.5634081878081758 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 348.0;1244.0;1244.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C][C][C])[C]([C])[C][C];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 181.9916845333092 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0234485 0.7825414320652999
0.5602918981162801 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 1172.0;708.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C][C])[C][C]([C])[C];419.3508:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 180.9850630059788 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0244696 0.7712906180084933
0.5570764616722934 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;1056.0;1044.0;696.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 95.0865:[C7H11]+;107.085:[C8H10]+H+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 179.9464151701576 95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0427428 0.7686130788670403
0.5559996711613199 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 1044.0;1244.0;1044.0;696.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 179.59859111785914 95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0276624 0.7251916395253056
0.4495821386150378 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 896.0;808.0;708.0;1191.0 2 85.1006:[C]([C])([C])[C]=[C][C];107.085:[C]([C])[C]([C])[C]=C([C])[C];109.1004:[C]([C])[C]([C])[C]=C([C])[C];419.3508:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 85.1006:[C6H10+2H]+H+;107.085:[C8H12-H]+;109.1004:[C8H12]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 145.22368065139986 85.1006_432.9;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0357914 0.6408798737810095
0.4110487321239593 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1492.0;1191.0 2 85.1006:[C]([C])C([C])([C])[C];419.3508:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 85.1006:[C6H11+H]+H+;419.3508:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 132.7766489790349 85.1006_432.9;419.3508_999.0 2 15 1872 1872_CNP0051167 0.5557139730471103
1.0 InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3 696.0;1156.0;796.0;1056.0;696.0;448.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]([C])[C]=[C];81.0693:[C]([C][C])=C([C])[C];95.0852:[C]([C][C][C][C])=[C][C];103.0758:C([C])([C])([C]O[C])[O];295.2148:[C]=1[C][C]C([C])([C]=[C][C]([C][C][C]([C])[C]C([C]C1[C])=O)O[C])[O] 352.261359632 CNP0149376 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA PUAPJGQBSUWLAY 111.73520831484537 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0149376 0.9521350829566697
0.93766067704642 InChI=1S/C21H36O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3 348.0;796.0;696.0;696.0;448.0;708.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];95.0852:[C]([C][C])[C]=[C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C][C][C]([C]=[C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C])[O] 352.261359632 CNP0155885 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FVCFYYSXQUEISL 104.76971107842068 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0155885 0.8402921410828382
0.8800040453909194 InChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3 696.0;1156.0;796.0;796.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]C(=[C])[C];81.0693:[C](=[C])[C][C]([C])[C];95.0852:[C](=[C])[C]([C])[C]([C])[C];103.0758:[C]([C]C([C])([C])[O])[O];295.2148:[C](=[C])[C]([C][C]C(=[C])[C]([C][C]C(=[C])[C]([C]([C])[O])[O])[O])[C]([C])[C] 352.261359632 CNP0132691 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VWTJAPTYTKEMSK 98.327435329661 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0132691 0.8521841915130063
0.8800040453909194 InChI=1S/C21H36O4/c1-15(2)17-7-6-11-20(4,24)13-18(22)14-21(5,25)12-10-19(23)16(3)8-9-17/h6-7,15,17,19,23-25H,3,8-14H2,1-2,4-5H3 696.0;1156.0;796.0;796.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C][C][C]C(=[C])[C];81.0693:[C](=[C])[C][C]([C])[C];95.0852:[C](=[C])[C]([C])[C]([C])[C];103.0758:[C]([C][C][O])[C]([C])[O];295.2148:[C](=[C])[C]([C][C]C(=[C])[C]([C][C]C([C])([C]C([C])=O)[O])[O])[C]([C])[C] 352.261359632 CNP0234118 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA DQKQSISVMQRRMJ 98.327435329661 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0234118 0.9607673928069
0.8674321888973462 InChI=1S/C21H36O4/c1-13(11-18(23)25-6)7-9-20(4)14(2)8-10-21(5)15(3)19(24)16(22)12-17(20)21/h13-14,16-17,19,22,24H,3,7-12H2,1-2,4-6H3 696.0;1492.0;1044.0;1244.0;448.0;796.0 2 57.0696:[C][C][C][C];79.0531:[C](=[C])[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C]=[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])C1([C])[C]([C])[C][C][C]([C])[C]1[C][C][O] 352.26135963199994 CNP0416987 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA QFSPHXMKLQWTLA 96.92271632544724 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0416987 0.8486340856685191
0.8648054279875991 InChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3 1144.0;1244.0;1144.0;448.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C][C];95.0852:[C]=1[C][C][C][C]([C])[C]1;103.0758:[C]1[C][C](O[C])O[C]1;295.2148:[C]=1[C][C][C]([C]([C])[C][C][C]2[C][C](O[C])O[C]2)C([C])([C])C1[C][O] 352.26135963199994 CNP0363826 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H9+H]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GOCXWVDTBKRQRK 96.62921464800336 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0363826 0.7342187993015582
0.8634608559549195 InChI=1S/C21H36O4/c1-15-7-10-21(14-23)17(12-22)5-4-6-18(21)20(15,2)9-8-16-11-19(24-3)25-13-16/h5,15-16,18-19,22-23H,4,6-14H2,1-3H3 696.0;1244.0;1244.0;448.0;708.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]1[C][C](O[C])O[C]1;295.2148:[C]=1[C][C][C]2C([C])([C][C][C][C][O])[C]([C])[C][C]C2([C][O])C1[C][O] 352.26135963199994 CNP0138899 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FECFLNMGJZPFNI 96.4789786118376 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0138899 0.736810036270451
0.861384520992289 InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3 696.0;1408.0;1308.0;1056.0;696.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C]1[C][C][C][C]1[C];81.0693:[C]1[C][C][C][C]1[C];95.0852:[C]([C])[C]1[C][C][C][C]1;103.0758:[C]([C][O])([C][O])[C][C];295.2148:[C]([C])[C]1[C][C]([C][C]1[C]C2([C])[C][C][C]([C]([C][O])[C][O])C2=[C])[O] 352.261359632 CNP0154200 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA OHNVMRBSEQNCQL 96.24697889225668 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0154200 0.8161077808010543
0.8595851173020601 InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3 696.0;1504.0;1404.0;1044.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:C(=[C])([C])[C][C][C];81.0693:C(=[C])([C])[C][C][C];95.0852:[C]([C][C]=[C])[C][C][C];103.0758:[C]([C])([C]([C])[O])O[C];295.2148:[C]1[C]C(=[C])[C]2[C]([C]C([C])([C]([C])O[C])[O])O[C][C]2[C]1[C]([C])[C] 352.261359632 CNP0351416 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA OEUGMHUKLQIMAL 96.04592214608648 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0351416 0.6770718500681964
0.8590642211839813 InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3 696.0;708.0;808.0;1256.0;1508.0;612.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]=[C]C([C])=[C][C];81.0693:[C]=[C]C([C])=[C][C];95.0852:[C](=[C]C([C])=[C][C])[C];103.0758:[C]([C])C([C])([C][O])[O];295.2148:[C](=[C][C][C])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C]([C](C1([C])[O])[O])[O] 352.261359632 CNP0349198 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;95.0852:[C7H8+2H]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA KOMLQPBMYPUDGX 95.98771970982251 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0349198 0.7507638827845821
0.8547537676603147 InChI=1S/C21H36O4/c1-14(11-19(22)24-6)7-9-20(4)15(2)8-10-21(5)16(3)12-17(25-23)13-18(20)21/h12,14-15,17-18,23H,7-11,13H2,1-6H3 696.0;1492.0;1244.0;1044.0;448.0;842.0 2 57.0696:[C][C][C][C];79.0531:C([C])(=[C])[C]([C])[C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C]([C])[C]([C])C([C])=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])C1([C])[C]([C])[C][C][C]([C])[C]1[C][C][O] 352.261359632 CNP0269634 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H11-2H]+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA SQSOIDXJDSZGJH 95.5060902874242 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0269634 0.8363943435005029
0.8540496434637465 InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3 348.0;808.0;1072.0;448.0;796.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C]C(=O)O[C])[O] 352.261359632 CNP0366956 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA ITRBVGLWLFOKTQ 95.42741482364112 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0366956 0.98223126261318
0.8407302445220171 InChI=1S/C21H36O4/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-20-21(24)19-23/h8,10,16,18,21-24H,1-7,9,11,13,15,17,19-20H2 696.0;696.0;796.0;796.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C]C#[C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C][C])[C][C][C]=[C];295.2148:[C]([C][C][C][C][C][C])[C][C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O] 352.26135963199994 CNP0153594 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H6]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA RFZGOGUSGPXHFK 93.93916900825845 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0153594 0.569217075599317
0.8407302445220171 InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3 696.0;696.0;796.0;796.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C]C#[C];81.0693:[C]([C][C])[C][C]=[C];95.0852:[C]([C][C][C])[C][C]=[C];295.2148:[C]([C][C][C][C][C][C][C])[C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O] 352.26135963199994 CNP0329423 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H6]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA JPVHGPAQJWEPFH 93.93916900825845 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0329423 0.569217075599317
0.8341866661080577 InChI=1S/C21H36O4/c1-15(12-18(24)25)7-10-19(3)16(2)8-11-21(14-23)17(13-22)6-5-9-20(19,21)4/h6,15-16,22-23H,5,7-14H2,1-4H3,(H,24,25) 696.0;1244.0;1244.0;448.0;796.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]([C])([C])[C]C(=O)[O];295.2148:[C]([C])C1([C])C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C])[C][C][C]1[C][O] 352.26135963199994 CNP0302075 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA WLKKZYQAHGKWES 93.20802091105016 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0302075 1.0
0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,16-17,20,22,24H,1,6-9,11-14H2,2-5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:C(=[C])([C])[C]([C])[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C][C]([C])C(=[C])[C])=O 352.26135963199994 CNP0123793 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA RGZQWWIRERFFQN 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0123793 0.8432294360851244
0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,15-16,20,22,24H,4,6-9,11-14H2,1-3,5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C]C(=[C])[C]([C])[C])=O 352.26135963199994 CNP0150659 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GFGVUFXKCXIGEE 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0150659 0.841503392994995
0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:[C]([C])([C])C([C])=[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C]=C([C])[C]([C])[C])=O 352.26135963199994 CNP0358596 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA CFWFJIRDZVFKJB 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0358596 0.8413908708204872
0.8252411374967519 InChI=1S/C21H36O4/c1-14(12-19(24)25-5)6-8-16-15(13-22)7-9-17-20(2,3)18(23)10-11-21(16,17)4/h7,14,16-18,22-23H,6,8-13H2,1-5H3 696.0;1156.0;448.0;696.0 2 57.0696:[C]([C])([C])[C];81.0693:[C][C][C][C]([C])[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]([C]([C])[C])[C]1[C])[C][O] 352.26135963199994 CNP0313905 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H10-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA QITUJLTUQMLIPF 92.2084904081795 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0313905 0.968431336100646
0.8245791369056992 InChI=1S/C21H36O4/c1-17(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-18(2)20(23)25-21(19)24/h17,22H,3-16H2,1-2H3 696.0;1244.0;908.0;908.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C][C]=[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];295.2148:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]C1=C([C])C(=O)OC1=O 352.26135963199994 CNP0280664 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LQHWACDOMXJHRQ 92.13452163423368 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0280664 0.8765454545259682
0.8241051916075974 InChI=1S/C21H36O4/c1-16-8-7-11-19(4,23)12-14-21(18(2,3)24-6)15-13-20(5,25-21)17(22)10-9-16/h8,12,14,17,22-23H,7,9-11,13,15H2,1-6H3 1060.0;1056.0;796.0;796.0;1504.0;696.0 2 57.0696:[C][C][C][C];79.0531:[C]([C]C([C])=[C])[C];81.0693:[C]([C][C])=C([C])[C];95.0852:[C]([C][C])=C([C])[C][C];103.0758:[C]([C])(C([C])([C])[O])[O];295.2148:[C]([C])=C([C])[C][C][C](C1([C])[C][C]C([C]=[C])(C([C])([C])O[C])O1)[O] 352.261359632 CNP0427910 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H7]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA CHALLPMOTDQGLN 92.08156525762044 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0427910 0.7003682497151061
0.8222221154997515 InChI=1S/C21H36O4/c1-14(12-17(23)25-6)8-9-16-20(4)11-7-10-19(2,3)18(20)15(22)13-21(16,5)24/h12,15-16,18,22,24H,7-11,13H2,1-6H3 696.0;1244.0;1044.0;1592.0;1144.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C]C([C])=[C])[C];81.0693:[C]([C]C([C])=[C])[C];95.0852:[C]([C][C])C([C])([C])[C];103.0758:[C]([C]C([C])([C])[O])[O];295.2148:[C]([C]C([C])=[C]C(=O)O[C])[C]C1([C])[C][C][C]C([C])([C])[C]1[C][O] 352.261359632 CNP0289884 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA MDVKJBFHLSNOIH 91.87115935643756 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0289884 0.8438331320898836
0.8216727169282197 InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3 1144.0;1492.0;1144.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C]=[C][C]1[C];103.0758:[C]([C][C]([C])[C][O])[O];295.2148:[C]1[C]C2=[C]C([C])([C][C][C]2C([C])([C][C]([C])[O])[C]1)[C]([C][C][O])[O] 352.261359632 CNP0420223 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H9+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GNPDLQDXTKVGFC 91.8097721925996 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0420223 0.7953154246686217
0.8141696139694424 InChI=1S/C21H36O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)11-18(24)20(13,3)17(15)6-8-19(16,21)2/h12-18,22-25H,4-11H2,1-3H3 1492.0;1492.0;1492.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]([C])[C]([C])[C][C][C];103.0758:[C]([C])[C]([C]([C])[O])[O];295.2148:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]C3([C]([C])[O])[O])[C]12)[C][O] 352.261359632 CNP0143612 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA ICLJUDISOCRJDM 90.97141142049288 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0143612 0.6096516369545723
0.7824256257373191 InChI=1S/C21H36O4/c1-5-6-12-15-21(24)17(3)16(2)20(23)18(21)13-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3 348.0;1156.0;1244.0;448.0;1044.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C][C][C])[C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C][C][C]C(=O)O[C])[C][C][C]C([C][C][C])(C([C])=[C][C])[O] 352.261359632 CNP0236152 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H31O3]+ UHFFFAOYSA YSSFOFOZEJHHKQ 87.42449028263258 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0236152 0.9387216956988175
0.7810833610660535 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 448.0;796.0;696.0;348.0;896.0;1172.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O] 352.261359632 CNP0121104 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA GGJRAQULURVTAJ 87.27451205997505 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0121104 0.8564267915985061
0.7801860447703102 InChI=1S/C21H36O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-18,22-25H,3-12H2,1-2H3 1256.0;1492.0;1056.0;1256.0;696.0 2 57.0696:[C][C][C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C][C][C]1[C];103.0758:[C]([C])[C]([C]([C])[O])[O];295.2148:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]([C][O])[O])[O])[C]12 352.261359632 CNP0187485 C21H36O4 57.0696:[C4H6+2H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA MQSSTQLJJOVNQF 87.17425023674586 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0187485 0.5938736354363979
0.7801135836259853 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 448.0;796.0;696.0;348.0;908.0;1172.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O] 352.261359632 CNP0180628 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA ZCCLDKGWJIREQF 87.16615377568999 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0180628 0.879725086228608
0.7747244931377655 InChI=1S/C21H36O4/c1-14-13-17(23)18-20(2,3)10-6-11-21(18,4)16(14)8-7-15(9-12-22)19(24)25-5/h13,15-18,22-23H,6-12H2,1-5H3 696.0;1244.0;1044.0;1856.0;896.0;896.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]C([C])=[C];81.0693:[C]([C])[C]C([C])=[C];95.0852:[C]([C][C])C([C])([C])[C];103.0758:[C][C][C]C(=O)O[C];295.2148:[C]([C][C]C(=O)O[C])[C]1[C]=[C][C]([C]2C([C])([C])[C][C][C]C12[C])[O] 352.261359632 CNP0166856 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA VTXPISKEMQUXGD 86.5640026273612 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0166856 0.9020425924214536
0.7739201763645329 InChI=1S/C21H36O4/c1-11(22)19-17(24)9-15-13-5-4-12-8-16(23)18(25)10-21(12,3)14(13)6-7-20(15,19)2/h11-19,22-25H,4-10H2,1-3H3 1492.0;1492.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C][C];103.0758:[C]([C])([C][C]([C])[O])[O];295.2148:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C][C]([C])[C]([C][C][O])[C]13)[O])[O] 352.261359632 CNP0219230 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GDKXZPQRUWPQMV 86.47413212515293 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0219230 0.5994584901240552
0.7630510516887676 InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3 348.0;796.0;1044.0;460.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:C([C])(=[C])[C][C][C];95.0852:[C](=[C][C][C])[C][C][C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C]C(=O)O[C]C1([C]O[C][C])[C]([C])[C]=C([C])[C][C]1[C] 352.261359632 CNP0334575 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XDMBDIBUEQTDBG 85.25966821530628 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0334575 0.7194246638969332
0.761896163783886 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-10,20,22-23H,2-4,11-19H2,1H3 348.0;696.0;696.0;696.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];79.0531:[C](=[C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];95.0852:[C]([C])[C][C]=[C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 352.261359632 CNP0389351 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H6]+H+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA WABDDVFNZRATDQ 85.13062657467404 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0389351 0.7969700477107923
0.7582768340404298 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3 348.0;796.0;696.0;696.0;908.0;1191.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]O[C]([C][O])[C][O] 352.261359632 CNP0129896 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA BXAXVVVVPFELOK 84.72622001182884 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0129896 0.7300715059509525
0.7452111510277633 InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3 896.0;708.0;448.0;1060.0 2 57.0696:[C]([C])=[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C(=[C][C][C][C][C][O])[C][O])=C([C])[C]([C]C(=[C])[C][C])[O] 352.261359632 CNP0137074 C21H36O4 57.0696:[C4H6+2H]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA FXDKKPYZLZGIRL 83.2663231986328 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0137074 0.6812814433595813
0.7372959126655768 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,16,20,22-23H,6-9,11-14H2,1-5H3 696.0;1091.0;448.0;1060.0 2 57.0696:[C]([C])[C][C];95.0852:C([C])([C])=C([C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C1([C])[C]([C][C][C][C][O])O1)[C]([C])C([C]C([C])=[C][C])=O 352.26135963199994 CNP0203225 C21H36O4 57.0696:[C4H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XOQOYSLEFSUUEO 82.38191239137225 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0203225 0.8609808029947394
0.7372959126655768 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,15-16,20,22-23H,4,6-9,11-14H2,1-3,5H3 696.0;1091.0;448.0;1060.0 2 57.0696:[C]([C])[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C1([C])[C]([C][C][C][C][O])O1)[C]([C])C([C]C(=[C])[C][C])=O 352.26135963199994 CNP0307891 C21H36O4 57.0696:[C4H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LECHPDAMCTWYFO 82.38191239137225 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0307891 0.8680539341915023
0.7368636318248298 InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1156.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])[C][C]=[C][C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])[C]([C])[C]O[O];295.2148:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O] 352.261359632 CNP0136940 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA QTIPTWPLMFIHPM 82.33361140158087 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0136940 0.671858319874488
0.7368636318248298 InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,17-18H,6-9,14-16H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1156.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])[C]([C]=[C])[C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])C([C])([C])O[O];295.2148:[C]([C])[C]([C])[C][C]([C])[C]C([C][C])([C][C]([C][C])[C]=[C]C(=O)[O])[O] 352.261359632 CNP0436165 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA YKBBPPFTBWBIRE 82.33361140158087 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0436165 0.6228263649478015
0.7340863465066675 InChI=1S/C21H36O4/c1-5-6-13-18-20(23)16(2)17(3)21(18,24)15-12-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3 348.0;1539.0;448.0;1044.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C][C][C]C(=O)O[C])[C][C][C]C(C([C])=[C][C])([C][C][C])[O] 352.261359632 CNP0192200 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H31O3]+ UHFFFAOYSA SPHSCUIAVDIEGC 82.02329084800624 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0192200 0.9207800519435081
0.7271630009802668 InChI=1S/C21H36O4/c1-14(2)16(4)12-17(23)15(3)8-7-10-20(5)18(24-20)9-11-21(6)19(13-22)25-21/h8,14,17-19,22-23H,4,7,9-13H2,1-3,5-6H3 896.0;708.0;448.0;1156.0 2 57.0696:[C]([C])=[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]1([C][O])C([C])([C])O1;295.2148:[C]([C][C]C1([C])[C]([C][C][C]([C])[O])O1)=C([C])[C]([C]C(=[C])[C][C])[O] 352.261359632 CNP0156678 C21H36O4 57.0696:[C4H6+2H]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LTMLMBIVMJERPN 81.2497093933782 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0156678 0.7313420109621988
0.7216106387247674 InChI=1S/C21H36O4/c1-15(2)8-6-5-7-11-25-19-18(24)9-10-21(14-22)13-17(23)12-16(3)20(19,21)4/h12,15,18-19,22,24H,5-11,13-14H2,1-4H3 348.0;1144.0;696.0 2 57.0696:[C]([C])([C])[C];103.0758:[C]([C])[C]O[C][C][O];295.2148:[C]([C][C][C]O[C]C1([C])C([C])=[C]C([C][C]1[C][O])=O)[C][C]([C])[C] 352.26135963199994 CNP0434837 C21H36O4 57.0696:[C4H9]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VBZJHEHGOKTDIZ 80.62931504012049 57.0696_204.6;103.0758_999.0;295.2148_261.6 3 14 1366 1366_CNP0434837 0.7516529660103991
0.72020077415859 InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1520.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])C(=[C])[C][C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])C([C])([C])O[O];295.2148:[C]([C])[C]([C])[C][C]([C])[C]C([C][C])([C]=C([C][C])[C][C]C(=O)[O])[O] 352.261359632 CNP0317642 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA LXNOXMXZWPALFI 80.47178352912294 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0317642 0.6643823347379039
0.7122687152460205 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C](C(=[C])[C][O])C(=O)[O] 352.261359632 CNP0242566 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA BQGIGMHUCMNPDK 79.58549327416137 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0242566 0.8967624207901901
0.7122687152460205 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C](C(=[C])[C][O])C(=O)[O] 352.261359632 CNP0257670 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA DMZSLKOHRRVYHI 79.58549327416137 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0257670 0.8450278682686266
0.6993368269962874 InChI=1S/C21H36O4/c1-8-16(4)17(5)12-20(25-21(24)11-15(3)13-22)10-14(2)9-18(6)19(7)23/h11,14,17-18,20,22H,4,8-10,12-13H2,1-3,5-7H3 448.0;796.0;1291.0;612.0 2 57.0696:[C]([C])[C]=[C];81.0693:C(=[C])([C])[C]([C])[C];95.0852:[C]([C])[C][C]([C])[C][C];295.2148:[C]([C])C(=[C])[C]([C])[C][C]([C][C]([C])[C][C]([C])C([C])=O)OC([C])=O 352.26135963199994 CNP0435115 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VUKPNDVBRSXSFD 78.14054604667314 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0435115 0.7364071512414929
0.6740304110176489 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-21(25-2)20(24)15-17/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 348.0;1572.0;1672.0;696.0;1324.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]c([c][c])[c];81.0693:[C][C]c([c][c])[c];103.0758:[C]([C])[C]([C][C][O])[O];295.2148:[C]([C])[C][C][C][C][C][C][C][C]([C][C]([C][C]c([c])[c][c][O])[O])[O] 352.261359632 CNP0264598 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA XDEIQLBKJYQLEG 75.31292838559784 57.0696_204.6;79.0531_214.1;81.0693_214.1;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0264598 0.45472688177752874
0.6740304110176489 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 348.0;1572.0;1672.0;696.0;1324.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]c([c][c])[c];81.0693:[C][C]c([c][c])[c];103.0758:[C]([C])[C]([C][C][O])[O];295.2148:[C]([C])[C][C][C][C][C][C][C][C]([C][C]([C][C][c][c][c][c][O])[O])[O] 352.261359632 CNP0294205 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA LGSIUDXMEDKEPY 75.31292838559784 57.0696_204.6;79.0531_214.1;81.0693_214.1;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0294205 0.4540446115296302
0.6487850816333999 InChI=1S/C21H36O4/c1-14(13-18(23)25-6)12-17(22)21(5)15(2)9-11-19(3)16(21)8-7-10-20(19,4)24/h13,15-17,22,24H,7-12H2,1-6H3 696.0;1244.0;1492.0;696.0 2 57.0696:[C][C][C][C];81.0693:[C][C][C]([C])[C][C];95.0852:[C]([C][C][C])[C]([C])[C];295.2148:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C]([C]C([C])=[C]C(=O)O[C])[O] 352.26135963199994 CNP0306148 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H12-H]+;295.2148:[C18H30O3]+H+ UHFFFAOYSA PTXPYBHMAVQSPJ 72.49213624787188 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0306148 0.7515173909116277
0.6474435964720485 InChI=1S/C21H36O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h12-18,22-25H,4-11H2,1-3H3 1256.0;1492.0;1056.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C][C][C]1[C];295.2148:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C][C]C3([C]12)[O])[C]([C])[O])[O] 352.26135963199994 CNP0197948 C21H36O4 57.0696:[C4H6+2H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FTIPFRDCMUGVRU 72.34224512391701 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0197948 0.5599775415677676
0.5798966393281363 InChI=1S/C21H36O4/c1-13(2)18(22)9-6-14(3)17-8-7-15(4)21(17)11-10-16(19(23)12-21)20(24)25-5/h10,13-15,17-19,22-23H,6-9,11-12H2,1-5H3 696.0;1244.0;908.0;1044.0;1144.0 2 57.0696:[C][C][C][C];79.0531:[C]1[C][C]([C])[C][C]1;81.0693:[C]([C])[C][C]([C])[C];95.0852:[C]1[C][C]([C])[C]([C])[C]1;295.2148:[C]1[C][C]([C])[C]([C][C]=[C]C(=O)O[C])[C]1[C]([C])[C][C][C]([C][C])[O] 352.26135963199994 CNP0294803 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H11-2H]+;95.0852:[C7H11]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XPCAEPWERCDOLA 64.79487179640805 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0294803 0.8144814344982283
0.5783388881855461 InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3 348.0;796.0;908.0;1056.0 2 57.0696:[C]([C])[C][C];81.0693:C([C])(=[C])[C][C][C];95.0852:[C]([C])[C]([C])[C][C][C];295.2148:[C]([C])[C][C]([C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])[O])=O)[O] 352.261359632 CNP0229235 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;295.2148:[C18H31O3]+ UHFFFAOYSA UNBMQQNYLCPCHS 64.62081614798805 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0229235 0.7642190193095489
0.5566899968950549 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];295.2148:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C(=C([C])[C][O])C(=O)[O] 352.261359632 CNP0281828 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA VTTDLGQEAGEBOQ 62.20187276985958 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0281828 0.8711580676409395
0.5563453432508169 InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23) 448.0;796.0;796.0;1172.0 2 57.0696:[C]([C])[C]=[C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];295.2148:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C]C([C][C])([C]=[C][C]=O)[O])[O] 352.261359632 CNP0189676 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA AVSPCYKDNIUSRR 62.16336282312416 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0189676 0.6275242402775019
0.5202980654671621 InChI=1S/C22H32N4/c1-14(2)19-9-17(10-22-25-20-6-7-23-13-21(20)26-22)15(3)8-18(19)12-24-11-16-4-5-16/h6-8,13-14,16-19,24H,4-5,9-12H2,1-3H3,(H,25,26) 405.0;1244.0;1044.0;1201.0;1574.0 2 57.0696:[C]1[C][C]1[C];79.0531:C([C])(=[C])[C]([C])[C];81.0693:C([C])(=[C])[C]([C])[C];95.0852:[C]([C])([C])[C]([C])[C][C];295.2148:[C]1[C][C]1[C][N][C][C]2[C]=C([C])[C]([C][C]2)[C]c3nc([c][c])c([c])n3 352.262697024 CNP0176567 C22H32N4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;295.2148:[C19H25N3]+ UHFFFAOYSA SODGIEVEGGVQON 58.1356127307844 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0176567 0.39179532232248193
0.147377477331058 InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/p+1 708.0;448.0;1324.0;1729.0 2 57.0696:[C]([C])([C])[C];79.0531:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([C])[c][c];95.0852:[c]([c])c([c][c])[C][C] 352.26349112809 CNP0052546 C24H34NO+ 57.0696:[C4H8]+H+;79.0531:[C6H5+H]+H+;81.0693:[C6H7+H]+H+;95.0852:[C7H8+2H]+H+ UHFFFAOYSA XKIIMXKOMFCIEX 16.467253130502165 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0 4 14 1366 1366_CNP0052546 0.2596122861403048
1.0 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;796.0;348.0;448.0;348.0;808.0;1156.0;448.0;708.0 2 81.0697:[C]([C])=[C][C]=[C][C];93.0692:[C](=[C])[C]=[C][C][C][C];95.0853:[C]([C])=[C][C]=[C][C][C];97.1021:[C]([C])=[C][C]=[C][C][C];123.1176:[C]([C])=[C][C]=[C][C][C][C][C];239.1254:[C]([C])[C][C][C]C1([C]=[C][C]([C]C(=O)[O])O[C]1)O[C];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];341.2638:[C]([C])[C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];405.3357:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H35O4+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 328.38782480581165 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;341.2638_445.7;405.3357_445.7 9 14 1883 1883_CNP0228904 0.5817323824143493
0.6835789364907972 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;1404.0;1604.0;796.0;708.0;448.0;1044.0;796.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C]=[C])[C][C];95.0853:[C](=[C])[C]([C]=[C])[C][C];97.1021:[C]([C])[C][C][C][C][C];147.0342:[C]1=[C]C([C]=[C]C12[C][C][C]O2)=O;239.1254:[C]1=[C]C([C]=[C]C12[C][C]C([C][C]([C])[O])(O[C])O2)=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0697:[C6H7+H]+H+;93.0692:[C7H8]+H+;95.0853:[C7H8+2H]+H+;97.1021:[C7H14-H]+;147.0342:[C9H7O2]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H33O3]+;405.3357:[C26H46O3-H]+ UHFFFAOYSA LOBKLUVDTHVJSR 224.47900003728296 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;147.0342_330.4;239.1254_415.0;297.2427_430.3;405.3357_445.7 8 14 1883 1883_CNP0248023 0.47772357079027655
0.6788137115002837 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;1244.0;1044.0;1044.0;1044.0;1756.0;1756.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];341.2638:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C];405.3357:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H35O4+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 222.91415816793796 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;341.2638_445.7;405.3357_445.7 8 14 1883 1883_CNP0370768 0.6152812547479432
0.6637438706300502 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 796.0;448.0;1672.0;1772.0;1191.0 2 97.1021:[C]([C])[C][C][C]([C])[C];239.1254:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;297.2427:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;341.2638:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;405.3357:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 434.33960995199993 CNP0260359 C27H46O4 97.1021:[C7H14-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H34O4+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA PXSMFASSTNYNAH 217.96540590439224 97.1021_384.2;239.1254_415.0;297.2427_430.3;341.2638_445.7;405.3357_445.7 5 14 1883 1883_CNP0260359 0.4638715147874106
0.6625313220032105 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;1156.0;1056.0;796.0;1044.0;1492.0;348.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H45O3]+ UHFFFAOYSA USFJGINJGUIFSY 217.56721969835309 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0082935 1.0
0.6452166091539194 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1156.0;1044.0;796.0;1044.0;796.0;1592.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C][C]2C([C]([C]C([C][C])(C12[C])[O])[O])=O)[O];297.2427:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HDWDAAVLZGJPEN 211.88127880863715 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 8 14 1883 1883_CNP0318063 0.8271560240328961
0.6369757420046885 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;1408.0;796.0;1408.0;448.0;1508.0;796.0 2 81.0697:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]([C])[C][C][C][C][C][C][C];239.1254:[C]([C])[C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0697:[C6H10-H]+;95.0853:[C7H12-H]+;97.1021:[C7H14-H]+;123.1176:[C9H16-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H46O3-H]+ UHFFFAOYSA UKZGKCBDUXZRAW 209.17507837098756 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0316400 0.4675121851419686
0.6106997465712707 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;796.0;1332.0;448.0;1520.0;808.0 2 81.0697:[C]([C][C]([C])[C])[C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]1[C]C([C])([C])[C][C]([C])[C]1;239.1254:[C]1([C]C([C])([C])C2=[C]C(=O)OC2([C])[C]1)OC([C])=O;297.2427:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0697:[C6H11-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H14]+H+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H46O3-H]+ UHFFFAOYSA TUSWWSUBXAJODB 200.546361386 81.0697_384.2;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 6 14 1883 1883_CNP0328982 0.4626321169107295
0.6036664159702252 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;1072.0;972.0;1144.0;1044.0;612.0;696.0 2 81.0697:[C]([C])([C])C(=[C])[C];93.0692:[C]1[C][C]([C])[C][C][C]1;95.0853:[C]1[C][C]([C])[C][C][C]1;97.1021:[C][C][C]([C])C(=[C])[C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3357:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MFJFGVYYYBRESE 198.2367012487825 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0228519 0.535274321065998
0.5951717854040824 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;796.0;708.0;448.0;1772.0;920.0 2 81.0697:[C][C]c([c][c])[c];97.1021:[C]([C])[C][C][C][C][C];147.0342:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;239.1254:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C]([C])[O])=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O 434.339609952 CNP0026951 C27H46O4 81.0697:[C6H7+H]+H+;97.1021:[C7H14-H]+;147.0342:[C9H7O2]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H42O3+2H]+H+ UHFFFAOYSA PBVYYGQREMPCPL 195.44716799463797 81.0697_384.2;97.1021_384.2;147.0342_330.4;239.1254_415.0;297.2427_430.3;405.3357_445.7 6 14 1883 1883_CNP0026951 0.44276780009945194
0.5866857277671501 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1320.0;1392.0;1392.0;1056.0;696.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 192.660449986069 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0255511 0.6011116144217694
0.5844376981092251 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;1320.0;1392.0;1592.0;1156.0;696.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C][C]=C([C])[C]([C])[C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3357:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O 434.33960995199993 CNP0160955 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H16-H]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA UKIITENPLDPEOU 191.922224416604 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0160955 0.5255191717650833
0.5834367724793492 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1320.0;1392.0;1392.0;1256.0;696.0;696.0 2 81.0697:[C]([C][C])[C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C][C]=C1[C][C][C][C][C]1[C];297.2427:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H12+2H]+H+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 191.59353262621676 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0220153 0.5992616415511538
0.5826540580584644 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1320.0;1392.0;1592.0;1056.0;696.0;696.0 2 81.0697:[C][C]=[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C][C]=C([C])[C]([C])[C];123.1176:[C]([C][C][C]([C])[C])[C]([C])[C];297.2427:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3357:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 191.3364987400982 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0212075 0.6079922339868834
0.5810555235790751 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1320.0;1392.0;1392.0;1256.0;696.0;696.0 2 81.0697:[C][C]=[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C][C]=C1[C][C][C][C][C]1[C];297.2427:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H12+2H]+H+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 190.81155947953448 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0219502 0.5894740716573623
0.5687900762362678 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1201.0;796.0;1201.0;1265.0;1222.0;1015.0 2 81.0697:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]([C])[C][C][C][C][C][C][C];239.1254:[C]([C][C][N]C(=[N])[N])[C]OC([C][C]([C])[N][C]=[N])=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 434.336924584 CNP0429360 C23H42N6O2 81.0697:[C6H11-2H]+;95.0853:[C7H13-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;239.1254:[C10H17N5O2]+;297.2427:[C17H32N2O2]+H+;405.3357:[C23H39N4O2+H]+H+ UHFFFAOYSA GZDREYMWXMUQFI 186.78373590635977 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0429360 0.4253525437670364
0.5603393384284796 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1584.0;1684.0;796.0;448.0;1772.0;1191.0 2 81.0697:[C]([C][C])c([c])[c];93.0692:[C]([C][C])c([c][c])[c];95.0853:[C]([C][C])c([c][c])[c];97.1021:[C]([C])[C][C][C][C][C];239.1254:[C]([C])[C]C(=O)O[C][C][C]c1[c][c]c(c([c]1)[O])[O];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O] 434.339609952 CNP0272302 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H14-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 184.008616499656 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0272302 0.4330471687546777
0.5435646359715791 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;1156.0;896.0;696.0;1056.0;1492.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]([C][C][C])[C]([C])[C];97.1021:[C]([C][C][C])[C]([C])[C];123.1176:[C][C][C]1[C][C][C][C][C]1[C];297.2427:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3357:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA RFFGURXMMBLWTB 178.5000084480697 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0135293 0.8270131520246957
0.5398924797848645 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1156.0;1044.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C])([C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3357:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H12]+H+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HSINOMROUCMIEA 177.29411706556732 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0079994 0.9173524242176238
0.5397377330899515 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;1156.0;1056.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C][C][C][C]([C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3357:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 177.24330013502893 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0108317 0.7498854860959628
0.5397377330899515 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;1156.0;1056.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3357:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 177.24330013502893 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0301708 0.930373786676712
0.539340068930823 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;1056.0;1156.0;1392.0;1056.0;1492.0;696.0 2 81.0697:[C](=[C])[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C](=[C][C]([C])[C])[C][C]([C])[C];297.2427:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3357:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 177.11271206680948 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0239271 0.6245568127569968
0.5366702766243642 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1156.0;1044.0;1144.0;1044.0;1492.0;708.0 2 81.0697:[C][C]=C([C])[C][C];93.0692:[C]1[C][C][C]([C])[C]1[C];95.0853:C([C])(=[C])[C][C]([C])[C];97.1021:C([C])(=[C])[C][C]([C])[C];123.1176:[C][C]=C([C])[C]([C])[C]([C])[C];297.2427:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3357:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 176.23598477860818 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0167351 0.4826994597826776
0.5363809896071626 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;1056.0;1156.0;1392.0;1156.0;1492.0;696.0 2 81.0697:[C]([C])[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3357:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA FHNDIJNVQICWKQ 176.1409864442848 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0390350 0.9081133817741385
0.536249422202997 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;1156.0;1056.0;1256.0;1056.0;1492.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]1[C][C][C][C][C]1[C];123.1176:[C][C][C]1[C][C][C][C][C]1[C];297.2427:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3357:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 176.0977813106155 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0160485 0.5680373393095008
0.5343883912360923 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;1056.0;1156.0;796.0;1244.0;1592.0;696.0 2 81.0697:[C]([C])[C]([C])[C][C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]([C][C][C]([C])[C][C])[C][C];297.2427:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA JBBOTAYOANLXIB 175.4866413994974 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0242030 0.5041880848877996
0.5305417671264617 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;796.0;896.0;896.0;1168.0 2 81.0697:[C]([C][C]([C])[C])[C];97.1021:[C]([C])[C][C][C][C][C];239.1254:[C](=[C][C]=O)C12C([C])([C])[C][C]([C]C1([C])O2)O[C]=O;297.2427:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0697:[C6H11-2H]+;97.1021:[C7H14-H]+;239.1254:[C13H16O4+2H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 174.22345687529022 81.0697_384.2;97.1021_384.2;239.1254_415.0;297.2427_430.3;405.3357_445.7 5 14 1883 1883_CNP0118807 0.4363223672003366
0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1C2([C])[C][C][C]([C]C2([C]([C]3[C]1O3)[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA DBJWGAREGVFGBK 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0017691 0.5933552087954206
0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1[C][C][C](C2([C][C]([C]C(C12[C])=O)[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA NGKGCAWHVVDTNN 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0138241 0.8153450595448
0.527321120576782 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C]C2=[C][C]([C]C([C][C])(C12[C][O])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0144174 0.5329060029283464
0.527321120576782 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C]C2([C]([C]=[C]C([C][C])(C12[C])[O])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0290115 0.5310121121969202
0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1[C][C]C(C2([C][C]([C][C](C12[C])[O])[O])[O])=O;405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA SJBPBUGDAAYBRC 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0418038 0.7887252304390765
0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA GBASRNPKZKITEM 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0180736 0.7542630994299124
0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C]=[C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C](=[C][C][C][C])[C][C];97.1021:[C](=[C][C][C][C])[C][C];123.1176:[C](=[C][C][C]([C])[C])[C]([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0431650 0.7883841977094748
0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C][C])=[C][C];97.1021:[C]([C][C][C][C])=[C][C];123.1176:[C]([C][C][C]([C])[C])=C([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0435076 0.7883841977094748
0.4575207569184363 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1244.0;1044.0;796.0;1044.0;796.0;1191.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C][C]([C][C])C([C])([C][C]C(=O)[O])[C]1C(=O)[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 150.2442461679538 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0157991 0.7309325046918181
0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C][C])=[C][C];97.1021:[C]([C][C][C][C])=[C][C];123.1176:[C]([C][C][C]([C])[C])=C([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0128325 0.7632885554015637
0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0428039 0.7632885554015637
0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0431513 0.7632885554015637
0.4258771907655968 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;1244.0;796.0;696.0;1044.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C])C(=[C])[C];97.1021:[C]([C][C][C])C(=[C])[C];123.1176:[C]([C][C][C][C][C])C(=[C])[C];405.3357:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 139.85288430992404 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0018642 0.9017625135459526
0.4258771907655968 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;1244.0;796.0;696.0;1044.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C])C(=[C])[C];97.1021:[C]([C][C][C])C(=[C])[C];123.1176:[C]([C][C][C][C][C])C(=[C])[C];405.3357:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 139.85288430992404 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0018643 0.9017625135459526
0.4192132323754343 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;1244.0;1044.0;1144.0;1044.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]1[C][C]C([C])([C])[C]1;123.1176:[C]1[C][C]([C][C])C([C])([C])[C]1;405.3357:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 137.66452150958213 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0428185 0.5618041173778863
0.4145502154606519 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;1408.0;1244.0;1044.0;1156.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C])[C]([C])[C][C][C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C][C]([C])[C])[C]([C])[C];405.3357:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CMHZEZSZYMDGID 136.13324352790403 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0126455 0.5374455062732895
0.4098739569658734 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1504.0;1256.0;1056.0;1392.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C]C1([C])[C];95.0853:[C]([C][C][C])[C][C][C];97.1021:[C]([C][C][C])[C][C][C];123.1176:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;405.3357:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 134.59761717257402 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0075095 0.649456626409896
0.4097605339788581 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1504.0;1256.0;1056.0;1404.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C]C1([C])[C];95.0853:[C]([C][C][C])[C][C][C];97.1021:[C]([C][C][C])[C][C][C];123.1176:[C]([C])[C]1[C][C][C]C1([C])[C];405.3357:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MDURQBXEJWFCKW 134.5603704445851 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0290442 0.623949711669543
0.3998198262209301 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;1244.0;796.0;1244.0;696.0 2 81.0697:[C]([C])[C]([C])[C][C];95.0853:[C]([C])[C]([C])[C][C][C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]([C][C][C]([C])[C][C])[C][C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0697:[C6H11-2H]+;95.0853:[C7H13-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QKTFOALELBKRRS 131.29596304692888 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 5 14 1883 1883_CNP0103561 0.45861237402717686
0.358725763717092 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;1056.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];405.3357:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0697:[C6H10-H]+;123.1176:[C9H15]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 117.8011732488594 81.0697_384.2;123.1176_537.9;405.3357_445.7 3 14 1883 1883_CNP0105362 0.5229344012296461
1.0 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 1408.0;1044.0;1408.0;708.0;448.0;796.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C])[C][C][C]=[C][O];109.101:[C]([C])[C][C][C][C][C][C];149.022:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;197.0786:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 191.4435107881286 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0276130 0.6734909040701038
1.0 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 1408.0;1044.0;1408.0;708.0;448.0;796.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C])[C][C][C]=[C][O];109.101:[C]([C])[C][C][C][C][C][C];149.022:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];197.0786:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 191.4435107881286 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0317656 0.6526778297064948
0.9398303965577858 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1201.0;623.0;1201.0;405.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C][C]N=[C][N])[C];109.101:[C]([C])[C][C][C][C][C][C];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 95.086:[C7H13-2H]+;97.0658:[C5H10N2-H]+;109.101:[C8H15-2H]+;419.3491:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 179.92443066242166 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0053443 0.5808480148417972
0.9346671828376988 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 1044.0;1392.0;1244.0;1044.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C][C]=[C][C][O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;197.0786:[C]1[C][C]([C]C2([C]([C]=[C][C]([C]12)[O])[O])[O])[O];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 95.086:[C7H11]+;97.0658:[C6H8O]+H+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;197.0786:[C10H13O4]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 178.93596690089873 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0282445 0.9287734083553872
0.9336832538667016 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 1044.0;1492.0;1244.0;1044.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;197.0786:[C]1[C][C]([C]C2([C]([C][C][C]12)C(=O)[O])[O])[O];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;197.0786:[C10H13O4]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 178.74760008432492 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0429152 0.788447911876353
0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C][C]([C])[C]=[C])[C][C];197.0786:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3491:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0018469 0.9846975675846159
0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];197.0786:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0189076 0.9846975675846159
0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];197.0786:[C]1[C][C]([C]C2([C]([C]([C][C][C]12)[O])[O])[O])[O];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0356558 0.9846975675846159
0.8854237096288337 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 1672.0;1572.0;1672.0;708.0;448.0;1191.0 2 95.086:[C]([C])[C]([C])[C][C][c];97.0658:[C]([C][C][C])[c][c][O];109.101:[C][C][C][C]([C])[C][C][c];149.022:[c]1[c][c]c([c]c1OC([C])=O)[O];197.0786:[C]([C])c1c([c][c]c(c1[O])[O])OC([C])=O;419.3491:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 169.50862350639247 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0078158 0.5345809925085732
0.8220755053186479 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 708.0;796.0;1244.0;796.0;696.0 2 95.086:[C][C]C(=[C])[C]([C])[C];97.0658:[C][C]C(=[C])[C][C][O];107.0863:[C]([C][C]=[C])[C]([C])[C][C];109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 157.38102087112685 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0144826 0.9368181906285223
0.8220755053186479 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 708.0;796.0;1244.0;796.0;696.0 2 95.086:[C]=[C][C]([C])[C]([C])[C];97.0658:[C]=[C][C][C]([C])[C][O];107.0863:[C](=[C][C][C])[C]([C])[C][C];109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 157.38102087112685 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0252176 0.976180742088353
0.8158225003822938 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 708.0;796.0;1244.0;1044.0;696.0 2 95.086:[C](=[C])[C]([C])[C]([C])[C];97.0658:[C](=[C])[C]C([C])([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 156.1839236531357 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0307592 1.0
0.8132880270685765 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1044.0;708.0;1156.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C][C][C][C]([C])[C]=O;107.0863:[C]1[C][C][C][C]([C])[C]1[C];109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H12-H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 155.69871518395885 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0276987 0.7579425570177978
0.8112810062730682 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1044.0;896.0;1056.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C]([C])[C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H10]+H+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 155.31448407664195 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0116860 0.8850413801840606
0.8110458450078533 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;908.0;1056.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])([C])C([C])([C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H10]+H+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 155.26946397842784 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0427428 0.936004947868289
0.8106307485897172 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 1044.0;1044.0;1244.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C][C][C];97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C](=[C][C][C])[C]([C])[C][C];109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 155.1899964628243 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0431583 0.849704171536372
0.8091532721027443 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 1044.0;1144.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 95.086:[C7H11]+;97.0658:[C6H7O+H]+H+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 154.9071431770513 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0018049 0.9475815902660428
0.8052064384108779 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C][C][C];97.0658:[C]([C])([C][C]([C])[C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0199361 0.9936778107565915
0.8052064384108779 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C][O])[C][C];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0394537 0.9474541972258921
0.8052064384108779 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])([C][C]([C])[C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0427984 0.9474541972258921
0.804377743653363 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 1044.0;1044.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 153.99289924483315 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0204072 0.7575092656997917
0.8025720614334301 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 1244.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C][C][O])[C]([C])[C];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C][C]([C])[C]=[C])[C][C];419.3491:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 153.6472131012815 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0330250 0.9366320635165436
0.8021959925249909 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 908.0;1392.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C]([C])[C][C][C][C]=O;107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H8O]+H+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 153.57521714915163 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0398888 0.7585317631154167
0.8021959925249909 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 908.0;1392.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C][C]=[C][C][C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 153.57521714915163 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0430643 0.9600116098428915
0.8016013202127271 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 1044.0;1244.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C][C][C][C]([C])[C][O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 153.46137099392337 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0276624 0.8894534879275365
0.8016013202127271 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 1044.0;1244.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])([C][C])[C]([C])[O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 153.46137099392337 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0430813 0.7436787605936013
0.800624495341068 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 1392.0;1044.0;1056.0;1256.0;696.0 2 95.086:[C]([C])[C]([C])C([C])=[C];97.0658:[C]1[C][C]([C][C]1[C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C][C]C(=[C])[C]1[C];419.3491:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 95.086:[C7H10]+H+;97.0658:[C6H9O]+;107.0863:[C8H10]+H+;109.101:[C8H10+2H]+H+;419.3491:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 153.2743642110678 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0158088 0.9073695558083886
0.7963190564970759 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 1244.0;1492.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 152.45011588329035 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0303195 0.735229020974116
0.7928966347385733 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 708.0;448.0;1191.0 2 149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0786:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 151.79491544644492 149.022_633.2;197.0786_619.1;419.3491_591.0 3 10 1888 1888_CNP0184363 0.5477864510913584
0.7928966347385733 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 708.0;448.0;1191.0 2 149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0786:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3491:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 151.79491544644492 149.022_633.2;197.0786_619.1;419.3491_591.0 3 10 1888 1888_CNP0299628 0.5477864510913584
0.7884931663188784 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1492.0;1056.0;1504.0;1404.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C]1[C][C]OC1([C])[C];107.0863:[C]1[C][C]([C][C]1[C])[C][C];109.101:[C]1[C][C]([C][C]1[C])[C][C];419.3491:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H8O]+H+;107.0863:[C8H12-H]+;109.101:[C8H12]+H+;419.3491:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 150.9518999925339 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0208809 0.6476519091340418
0.7685123776467141 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 708.0;796.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C]([C])[C];97.0658:[C](=[C])[C]([C][O])[C][C];109.101:[C](=[C][C][C])[C][C]([C])[C];419.3491:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 147.12670766081908 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0244696 0.9688048837613824
0.7618410004629869 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 1044.0;796.0;796.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C][C]=[C])[C][C][O];109.101:[C]([C]C(=[C])[C]([C])[C])[C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 145.84951579097452 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0284610 0.904428961015003
0.7445431954135234 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 1244.0;1044.0;1244.0;696.0 2 95.086:[C]([C][C][C])[C]([C])[C];97.0658:[C]1[C][C]([C][C]1[C])[O];109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 142.5379632633766 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0124334 0.8849079468478621
0.7445431954135234 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 1244.0;1044.0;1244.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]1[C][C][C]([C][O])[C]1;109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 142.5379632633766 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0250832 0.9315528164836364
0.7432619811381335 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 808.0;1056.0;1244.0;1056.0;1191.0 2 95.086:[C]1[C][C]([C])[C][C][C]1;97.0658:[C]([C])[C]([C][C])[C]=O;109.101:[C]([C][C]([C])[C])[C][C][C];197.0786:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C];419.3491:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;197.0786:[C10H13O4]+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 142.2926831044241 95.086_562.8;97.0658_576.9;109.101_633.2;197.0786_619.1;419.3491_591.0 5 10 1888 1888_CNP0156038 0.6537011021387787
0.7417667719728875 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 1244.0;1244.0;1244.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C][C]([C])[C][C])[O];109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H11O-2H]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 142.00643501246682 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0234485 0.6628652768713836
0.6740491441045842 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 348.0;808.0;708.0;1191.0 2 97.0658:[C]([C])C(C([C])=[C])=O;107.0863:[C]([C])[C]([C])[C]=C([C])[C];109.101:[C]([C])[C]([C])[C]=C([C])[C];419.3491:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 97.0658:[C6H9O]+;107.0863:[C8H12-H]+;109.101:[C8H12]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 129.0423345911148 97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0357914 0.5170598902432197
0.6656181301167879 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1201.0;765.0;1201.0;1015.0 2 60.0808:[C][C][C][N];95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C][C][N][C]=[N])[C];109.101:[C]([C])[C][C][C][C][C][C];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.0808:[C3H7N+2H]+H+;95.086:[C7H13-2H]+;97.0658:[C5H10N2-H]+;109.101:[C8H15-2H]+;419.3491:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 127.4282716737873 60.0808_689.5;95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0153576 0.5009683717255872
0.5493234133750213 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;810.0;1191.0 2 60.0808:[C][C][C][N+];97.0658:[C]1[C][C]([C][C][N]1)[N+];419.3491:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.0808:[C3H7N+2H]+H+;97.0658:[C5H11N2-2H]+;419.3491:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 105.16440281463252 60.0808_689.5;97.0658_576.9;419.3491_591.0 3 10 1888 1888_CNP0051167 0.4547327122778692
1.0 InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3 348.0;796.0;696.0;1044.0;796.0;696.0;796.0;796.0;1044.0;708.0;1044.0;1144.0;796.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0839:[C]([C])[C][C][C]=[C];85.0653:[C]([C])[C][C][C][O];95.0854:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];123.117:[C]([C])[C][C][C][C][C][C]=[C];183.1736:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];223.1356:[C]([C])[C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];297.2388:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][O])[O])[O];341.2645:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)([C]([C][O])[O])[O];405.3351:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 436.355260016 CNP0376716 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H10-H]+;83.0839:[C6H10]+H+;85.0653:[C5H9O]+;95.0854:[C7H12-H]+;97.1014:[C7H12]+H+;109.1006:[C8H14-H]+;123.117:[C9H16-H]+;183.1736:[C12H23O]+;223.1356:[C13H19O3]+;297.2388:[C18H33O3]+;341.2645:[C20H35O4+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA IPUMBTXUZKFJIY 303.24046673838524 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 13 21 1889 1889_CNP0376716 0.5896324004171671
0.977246029764988 InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;1492.0;1392.0;348.0;796.0;1056.0;1256.0;1056.0;1056.0;1492.0;696.0 2 57.0698:[C][C][C][C];81.0697:[C][C][C][C]([C])[C];83.0839:[C][C][C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]1[C][C][C][C][C]1[C];109.1006:[C]1[C][C][C][C]([C])[C]1[C];123.117:[C][C][C]1[C][C][C][C][C]1[C];183.1736:[C][C][C]([C][C]([C])[O])C([C])([C])[C][C][C];297.2388:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];341.2645:[C]([C][C][C][C][O])[C][C]1[C][C]([C]([C]([C])[C]([C][C][C]([C])[C][O])[O])[C]1[C])[O];405.3351:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O] 436.35526001599993 CNP0258267 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H10-H]+;83.0839:[C6H10]+H+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H10+2H]+H+;109.1006:[C8H12]+H+;123.117:[C9H14]+H+;183.1736:[C12H21O+H]+H+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA CKPNTBXMSQRBPI 296.3405421841689 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0258267 0.9922630201972549
0.972305524016783 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;908.0;708.0;348.0;796.0;1056.0;796.0;908.0;1056.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]([C][C][C]([C])[C])[C]([C])[C];183.1736:[C]([C])[C]([C])[C]1[C]([C][C]C1([C])[C][C])[O];297.2388:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]([C][C][C]C21[C])[C][O])[O])[C][C][O];341.2645:[C]([C][C][C]([C])[C]1[C]([C][C]([C][C]([C][C][C][C][O])[O])[C]1[C])[O])[C]([C])[C][O];405.3351:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C] 436.35526001599993 CNP0148010 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA NHNHDZACHWAKJW 294.84238091515954 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0148010 0.9912601708178179
0.9653637868930666 InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;1044.0;1044.0;348.0;696.0;1044.0;1044.0;1044.0;1044.0;1144.0;1144.0 2 57.0698:[C][C][C][C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C][C][C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C][C][C][C]([C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]1[C][C]([C]([C])[C][C][C][O])C([C])([C])[C]1;297.2388:[C]1[C][C]([C][C][C][C]([C]([C])[C][O])[O])C2([C])[C][C][C][C]([C]12)[C][O];341.2645:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C][O])[O])[C]([C])[C]1[C][C]([C][C][C][C][O])[O];405.3351:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O] 436.35526001599993 CNP0233040 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H13]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA KOHAQNVGTABZFS 292.7373653097886 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0233040 0.989572627643367
0.9545270093878736 InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3 696.0;1392.0;908.0;708.0;348.0;796.0;1044.0;796.0;908.0;1044.0;1392.0;1392.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C][C][C]([C])[C]([C])[C][C])[C]([C])[C][O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C])[C]([C])[C][O];341.2645:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C])[C]([C])[C][O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C] 436.35526001599993 CNP0157904 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA PFYSRSDOSXYIFG 289.4512158411738 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0157904 0.8972443969934065
0.9520405560229896 InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3 696.0;1392.0;1044.0;1044.0;348.0;696.0;1044.0;1044.0;1044.0;1044.0;1592.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C][C][C][C]([C])[C];85.0653:[C][C][C][C]([C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])C1([C])[C]([C])[C][C]([C][C]1[C][C])[O];297.2388:[C]([C][C]C([C])([C][O])[O])[C][C]1[C][C][C]2[C]([C][C][C]C12[C])[C][O];341.2645:[C]([C][C]C([C])([C][O])[O])[C]([C])[C]1[C][C][C]([C][C]([C][C][C][C][O])[O])[C]1[C];405.3351:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 436.35526001599993 CNP0290900 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H13]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H20O+2H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA QGFLDSRGMOKMKF 288.6972225622832 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0290900 1.0
0.9187932670313104 InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30) 348.0;1060.0;696.0;796.0;808.0;1044.0;696.0;796.0;696.0;696.0;908.0;896.0 2 57.0698:[C]([C])[C][C];81.0697:[C]1=[C][C][C][C][C]1;83.0839:[C]([C])[C][C][C][C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1=[C][C]([C])[C][C][C]1;97.1014:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C]1[C]=[C][C][C][C]1;123.117:[C]([C])[C][C]1[C]=[C][C][C][C]1;223.1356:[C]1[C][C][C]C([C]1)([C][C][C][C]([C][C])C(=O)[O])[O];297.2388:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][O])C(=O)[O])[C][C]1;341.2645:[C]([C][C][C][C]([C]([C][C]C1([C][C][C][C][C]1)[O])[O])C(=O)[O])[C][C]([C])[C][C];405.3351:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1 436.35526001599993 CNP0090060 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H8]+H+;83.0839:[C6H12-H]+;85.0653:[C5H9O]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H12]+H+;123.117:[C9H14]+H+;223.1356:[C13H21O3-2H]+;297.2388:[C18H30O3+2H]+H+;341.2645:[C20H35O4+H]+H+;405.3351:[C26H43O3+H]+H+ UHFFFAOYSA JTAYBRYEIAQNEB 278.61529913066033 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0090060 0.8530687961186411
0.8530674347434106 InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3 696.0;1392.0;908.0;708.0;796.0;796.0;1156.0;1392.0;908.0;1156.0;1144.0;1392.0 2 57.0698:[C][C][C][C];81.0697:[C]([C])[C][C]([C])[C];83.0839:[C]([C])[C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C][C]([C])[C];123.117:[C]([C][C]([C])[C])[C][C]([C])[C];183.1736:[C][C][C]([C])[C]1[C][C]([C]C1([C])[C][C])[O];297.2388:[C]([C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];341.2645:[C]([C][C]([C])[C]1[C][C]([C]([C][C][C]([C][C][C][O])[O])[C]1[C])[O])[C]([C]([C])[C])[O];405.3351:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 436.35526001599993 CNP0211853 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H9+H]+H+;97.1014:[C7H12]+H+;109.1006:[C8H15-2H]+;123.117:[C9H16-H]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H33O3]+;341.2645:[C20H36O4]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA GAVMUEBNINHFDC 258.6845670709088 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0211853 0.9277513285855294
0.8254446272377759 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3 348.0;1392.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0;1392.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C]([C](C2([C][C][C][C]C12[C])[O])[O])[O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]([C]([C][O])[O])[O])[C]1[C])[C]([C])[C];341.2645:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]([C]([C]([C][C][O])[O])[O])[O])[C]1[C])[C]([C])[C];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0368310 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA XOUZTYUNBKJPDT 250.3082140302756 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0368310 0.8656217427301022
0.7777837283926986 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3 348.0;1244.0;1044.0;348.0;1044.0;1156.0;796.0;1244.0;1244.0;696.0;796.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])[C]([C])[C][C];83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C]([C])[C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C]([C])[C])[C][C];123.117:[C]([C][C][C]([C])[C][C])[C][C];183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C][O];223.1356:[C]1[C][C]([C][C]2[C]([C][C]([C][C])C(C12[C])=O)[O])[O];297.2388:[C]1[C][C]C([C])([C][C][O])[C]1[C][C][C]([C]2[C][C]([C][C][C]2[C])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C] 436.35526001599993 CNP0433237 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H9+H]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H17-2H]+;183.1736:[C12H22O]+H+;223.1356:[C13H20O3-H]+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA QOHHZMJDNREPNL 235.85550081932337 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;297.2388_272.0;405.3351_238.7 12 21 1889 1889_CNP0433237 0.6271444627834883
0.6879562149304538 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;708.0;348.0;796.0;1056.0;796.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C]([C])[O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C][C](C12[C])[O])[C][O])[C][C][O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 436.35526001599993 CNP0274610 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA XJZGNVBLVFOSKJ 208.6161637110837 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0274610 0.984009215280658
0.5824243406180223 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3 696.0;908.0;708.0;796.0;796.0;1056.0;1044.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C][C][C][C]([C])[C];83.0839:[C][C][C][C]([C])[C];85.0653:[C][C][C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C]([C])[C])[C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C]([C])[O];297.2388:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]2[C]([C][C][C](C12[C])[O])[C][O];405.3351:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0119177 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H13]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA NTIXPPFPXLYJCT 176.61462888880533 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0119177 0.9581559739664408
0.5824243406180223 InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;708.0;796.0;796.0;1056.0;1044.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C][C][C][C];81.0697:[C]([C])[C][C]([C])[C];83.0839:[C]([C])[C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C][C][C][C]([C])[C][C];109.1006:[C]([C][C][C])[C][C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]1[C][C]([C]([C])[C][C])C([C])([C]1)[C]([C])[O];297.2388:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];405.3351:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0181151 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H13]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA DOMPIYLJQFTRGI 176.61462888880533 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0181151 0.9581559739664408
0.5775918883027943 InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;708.0;796.0;796.0;1056.0;1256.0;908.0;1044.0;1392.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])([C])[C][C][C];83.0839:[C]([C])([C])[C][C][C];85.0653:[C]([C])[C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]1[C][C][C][C][C]1[C];109.1006:[C]([C])([C])[C][C][C][C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])([C])[C][C]([C][C]([C])[C]([C])[C][C])[O];297.2388:[C]1[C][C]([C]([C])[C][C]([C][C][C])[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];405.3351:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0002361 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H10+2H]+H+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA VGCSSPQIZFVVCH 175.1492337932446 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0002361 0.9308840639386541
0.5749754608665886 InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3 348.0;1044.0;1144.0;348.0;796.0;1044.0;796.0;908.0;1144.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]1[C][C][C]([C])[C]1;85.0653:[C][C][C][C][C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C])[C]([C])[C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]([C][C][C][C][C])[C]([C])[C];183.1736:[C][C][C][C]([C][O])[C]1[C][C][C]C1([C])[C];405.3351:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0018700 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H9+H]+H+;85.0653:[C5H10O-H]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H16-H]+;183.1736:[C12H21O+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA ZLSJZDZXEWFTJS 174.35582711630246 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;405.3351_238.7 10 21 1889 1889_CNP0018700 0.8739522703758221
0.5541526547757027 InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;708.0;796.0;796.0;1156.0;908.0;1044.0;1392.0;1392.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])([C])[C][C][C];83.0839:[C]([C])([C])[C][C][C];85.0653:[C]([C])[C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];109.1006:[C]([C])([C])[C][C][C][C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])([C])[C][C]([C][C]([C])[C]([C])[C][C])[O];297.2388:[C]([C])([C])[C][C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C][C][O])[C][O])[O];405.3351:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O] 436.35526001599993 CNP0387080 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H9+H]+H+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H33O3]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA LURCZQZSQSJVFE 168.04150967849938 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 10 21 1889 1889_CNP0387080 0.8530456145333679
0.5422754502815572 InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3 348.0;1044.0;1044.0;348.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.355260016 CNP0236991 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H44O3]+H+ UHFFFAOYSA OGARQWOPYHKQCQ 164.43986064414744 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0236991 0.7962508430631084
0.5311900469118096 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1144.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C][O];223.1356:[C]1[C][C][C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0218132 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA SGIUWJFIDDJBAS 161.07831775232188 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;405.3351_238.7 11 21 1889 1889_CNP0218132 0.7935351364555013
0.5178668160417327 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1592.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C][C][O];223.1356:[C][C][C]1[C]([C])[C][C](C2([C][C][C][C]C12[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0211967 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H20O+2H]+H+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA GICGORUSJDCUAC 157.0381750048165 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;405.3351_238.7 11 21 1889 1889_CNP0211967 0.7902712059604416
0.4385747740746607 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C]1[C][C][C]C2([C]([C][C]C([C][C])(C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0227199 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA UTDFXFIVTXMDIP 132.99361919008197 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0227199 0.7708462094025041
0.4385747740746607 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C][C](C2([C][C][C][C](C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0275692 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA XPENJPIHMUNSFA 132.99361919008197 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0275692 0.7708462094025041
0.3734387844482722 InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3 348.0;1044.0;1144.0;796.0;1044.0;1044.0;1144.0;1044.0;1044.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]1[C][C][C]([C])[C]1;85.0653:[C]([C])([C][C])[C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]1[C][C]C([C])([C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;123.117:[C]1[C][C]([C][C])C([C])([C])[C]1;405.3351:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O] 436.35526001599993 CNP0245351 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H9+H]+H+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H11+H]+H+;109.1006:[C8H13]+;123.117:[C9H15]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA LCZMVUQKRUXUPG 113.24175129430932 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;405.3351_238.7 9 21 1889 1889_CNP0245351 0.8015019153417154
1.0 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2 696.0;796.0;696.0;1549.0;1549.0;1449.0;808.0;808.0;1256.0;1256.0;1256.0;753.0;653.0;753.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C][C][C][C])[C];85.1013:[C]([C][C][C][C])[C];95.085:[C]([C])[C][C][C][C][C];109.1008:[C]([C][C])[C][C][C][C][C];111.0418:[C]([C][C])[C]OC([C])=O;113.0597:[C][C][C][C][C]C(=O)[O];127.0748:[C]([C][C][C][C]C(=O)[O])[C];267.1581:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)O[C]=O;295.1884:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)OC([C][C])=O;309.2047:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)OC([C][C][C])=O;435.3488:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C][C][C]1)[N+][C]2[C];453.362:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C]([C][C]1)[N+])[N+][C]2[C];454.3634:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C]([C][C]1)[N+])[N+][C]2[C] 480.39161098418 CNP0051346 C28H52N2O4+2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H13-2H]+;109.1008:[C8H15-2H]+;111.0418:[C6H8O2-H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;267.1581:[C14H23NO4-2H]+;295.1884:[C16H27NO4-2H]+;309.2047:[C17H29NO4-2H]+;435.3488:[C26H46NO4-H]+;453.362:[C26H48N2O4]+H+;454.3634:[C26H48N2O4+H]+H+ UHFFFAOYSA AMSCMASJCYVAIF 402.838423029626 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;267.1581_173.7;295.1884_173.7;309.2047_412.6;435.3488_212.8;453.362_781.8;454.3634_312.7 14 26 1892 1892_CNP0051346 0.9992426829488211
0.7103252878743568 InChI=1S/C33H52O2/c1-10-27(34)35-26-15-17-31(7)24(29(26,4)5)14-18-33(9)25(31)12-11-23-28-22(21(2)3)13-16-30(28,6)19-20-32(23,33)8/h10,22-26,28H,1-2,11-20H2,3-9H3 1156.0;696.0;1291.0;1156.0;348.0;1044.0;1044.0;796.0;696.0;696.0 2 57.0692:[C]([C])([C])[C];83.0866:[C][C][C]C(=[C])[C];85.1013:[C][C][C][C]([C])[C];95.085:[C]1[C][C][C]C1([C])[C];109.1008:[C]1[C][C][C]C1([C])[C][C];111.0418:[C](=[C])C(=O)O[C][C][C];113.0597:[C](=[C])C(=O)O[C][C][C];127.0748:[C](=[C])C(=O)O[C][C]([C])[C];435.3488:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)O[C])C(=[C])[C];453.362:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)O[C]=O)C(=[C])[C] 480.396730904 CNP0188017 C33H52O2 57.0692:[C4H7+H]+H+;83.0866:[C6H10]+H+;85.1013:[C6H11+H]+H+;95.085:[C7H11]+;109.1008:[C8H13]+;111.0418:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;127.0748:[C7H10O2]+H+;435.3488:[C31H49O-2H]+;453.362:[C31H49O2]+ UHFFFAOYSA WFIAPDCVMHHJMZ 286.14631880537104 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0188017 0.9635581302622548
0.7078244455384911 InChI=1S/C33H52O2/c1-10-30(6)25-14-18-33(9)26(31(25,7)17-15-27(30)35-23(4)34)12-11-24-28-22(3)21(2)13-16-29(28,5)19-20-32(24,33)8/h10-11,21-22,25-28H,1,12-20H2,2-9H3 696.0;796.0;696.0;1291.0;348.0;1056.0;1044.0;1044.0;1044.0;696.0 2 57.0692:[C]([C])[C][C];83.0866:[C][C][C]([C])[C][C];85.1013:[C][C][C]([C])[C][C];95.085:[C](=[C])[C]([C])[C][C][C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];111.0418:[C](=[C])[C]([C])[C]O[C]=O;113.0597:C([C])(=O)O[C]([C])[C][C];127.0748:[C](=[C])[C]([C])[C]OC([C])=O;435.3488:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]([C][C]C5([C])[C]14)O[C][C];453.362:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]([C][C]C5([C])[C]14)OC([C])=O 480.396730904 CNP0275127 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H11]+;109.1008:[C8H13]+;111.0418:[C6H7O2]+;113.0597:[C6H9O2]+;127.0748:[C7H10O2]+H+;435.3488:[C31H49O-2H]+;453.362:[C31H49O2]+ UHFFFAOYSA UNUJHSZZVXWKBY 285.1388834225452 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0275127 1.0
0.6691477946082105 InChI=1S/C33H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21,23-25,29H,2,5-20,22,26H2,1,3-4H3 348.0;796.0;348.0;1091.0;448.0;1144.0;696.0;1044.0;796.0;796.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.085:[C]([C]=[C][C])[C][C]=[C];109.1008:[C]([C]=[C][C])[C]C(=[C])[C];111.0418:[C]([C])C(=O)O[C][C]=[C];113.0597:[C]([C])[C][C]C(=O)O[C];127.0748:[C]([C])[C][C][C]C(=O)O[C];435.3488:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]C1=[C][C]=C2C([C])=[C][C][C]([C]=C12)C(=[C])[C];453.362:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]C1=[C][C]=C2C([C])=[C][C][C]([C]=C12)C(=[C])[C] 480.396730904 CNP0291325 C33H52O2 57.0692:[C4H9]+;83.0866:[C6H12-H]+;85.1013:[C6H13]+;95.085:[C7H9+H]+H+;109.1008:[C8H12]+H+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H47O]+;453.362:[C31H47O2+H]+H+ UHFFFAOYSA JJOMKEHSADWVHT 269.5584423537236 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0291325 0.9010345727560757
0.5932197910143929 InChI=1S/C33H52O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h10,14,16,21-23,26-27,30H,11-13,15,17-20H2,1-9H3 696.0;348.0;448.0;1455.0;612.0;796.0;1044.0;1244.0;796.0;796.0 2 57.0692:[C][C][C][C];83.0866:[C]([C])=[C][C]([C])[C];85.1013:[C]([C])=[C][C]([C])[C];95.085:[C]([C])C(=[C])[C]([C])[C];109.1008:[C]([C])=[C][C][C][C]([C])[C];111.0418:[C][C][C]([C])OC([C])=O;113.0597:[C]([C])[C]([C])OC([C])=O;127.0748:[C][C][C]([C][C])OC([C])=O;435.3488:[C]([C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4[C]([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C][C])[C][C]([C])[C];453.362:[C]([C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4[C]([C])[C]([C][C]C4([C])C3=[C][C]C12[C])OC([C])=O)[C][C]([C])[C] 480.396730904 CNP0307285 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H11]+;85.1013:[C6H11+H]+H+;95.085:[C7H12-H]+;109.1008:[C8H13]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA WOELIUJRRDMYNG 238.9717251222024 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0307285 0.9079189094891064
0.5673190645889615 InChI=1S/C33H52O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h13,16,21,23,25,28-29H,3,11-12,14-15,17-20H2,1-2,4-10H3 696.0;348.0;448.0;1539.0;696.0;1044.0;796.0;1244.0;796.0;796.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C])([C])C(=[C])[C];85.1013:[C]([C])([C])C(=[C])[C];95.085:[C]([C][C]=[C])[C]([C])[C];109.1008:[C]([C]C(=[C])[C][C])[C][C];111.0418:[C]([C])([C]([C])[C])O[C]=O;113.0597:C([C])(=O)O[C][C]([C])[C];127.0748:C([C])(=O)O[C]([C])[C]([C])[C];435.3488:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]C1([C])[C][C]=C2C(=[C][C][C]3C([C])([C])[C]([C][C]C23[C])O[C][C])[C]1[C];453.362:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]C1([C])[C][C]=C2C(=[C][C][C]3C([C])([C])[C]([C][C]C23[C])OC([C])=O)[C]1[C] 480.396730904 CNP0160187 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H11]+;85.1013:[C6H11+H]+H+;95.085:[C7H11]+;109.1008:[C8H14-H]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PNIQIVJSZQAUEU 228.53791733365983 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0160187 0.8943277600913909
0.5586941730574143 InChI=1S/C33H52O2/c1-21(2)27(31(5,6)7)13-10-22(3)28-14-15-29-26-12-11-24-20-25(35-23(4)34)16-18-32(24,8)30(26)17-19-33(28,29)9/h10-11,13,22,25-30H,1,12,14-20H2,2-9H3 348.0;896.0;1060.0;1539.0;696.0;796.0;696.0;1392.0;796.0;1392.0 2 57.0692:[C]([C])([C])[C];83.0866:[C](=[C])[C]C(=[C])[C];85.1013:[C]([C])C([C])([C])[C];95.085:[C](=[C])[C]C([C])([C])[C];109.1008:[C](=[C][C][C])[C]C(=[C])[C];111.0418:C([C])(=O)O[C][C][C]=[C];113.0597:[C][C][C]([C])OC([C])=O;127.0748:[C]([C][C]OC([C])=O)[C][C];435.3488:[C]1[C]=C([C][C]O[C][C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C][C](C(=[C])[C])C([C])([C])[C];453.362:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C][C](C(=[C])[C])C([C])([C])[C] 480.396730904 CNP0139571 C33H52O2 57.0692:[C4H9]+;83.0866:[C6H8+2H]+H+;85.1013:[C6H11+H]+H+;95.085:[C7H12-H]+;109.1008:[C8H12]+H+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H11O2]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PWWUKOGQXODHSI 225.06347963028975 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0139571 0.9146388774911466
0.5576097737422844 InChI=1S/C33H52O2/c1-21-19-23-24-20-28(3,4)15-16-30(24,7)17-18-32(23,9)33(10)14-11-25-29(5,6)26(35-22(2)34)12-13-31(25,8)27(21)33/h19,24-27H,1,11-18,20H2,2-10H3 696.0;796.0;696.0;1539.0;696.0;1392.0;1044.0;1244.0;796.0;796.0 2 57.0692:[C]([C])([C])[C];83.0866:[C][C]C([C])([C])[C];85.1013:[C][C]C([C])([C])[C];95.085:[C]([C])[C]([C])[C][C]=[C];109.1008:[C]1[C][C]([C])[C][C][C]1[C];111.0418:[C]([C])([C]([C])[C])O[C]=O;113.0597:C([C])(=O)O[C][C]([C])[C];127.0748:C([C])(=O)O[C]([C])[C]([C])[C];435.3488:[C]1[C][C](C([C])([C])[C]C1([C])[C]2C(=[C])[C]=C3[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C3([C])[C]2[C])O[C][C];453.362:[C]1[C][C](C([C])([C])[C]C1([C])[C]2C(=[C])[C]=C3[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C3([C])[C]2[C])OC([C])=O 480.396730904 CNP0201562 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H10]+H+;109.1008:[C8H13]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA GYBGMFIACVMBNN 224.6266419202484 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0201562 0.8869979796820764
0.5542736911730002 InChI=1S/C33H52O2/c1-21(2)23(4)31(6,7)17-14-22(3)28-12-13-29-27-11-10-25-20-26(35-24(5)34)15-18-32(25,8)30(27)16-19-33(28,29)9/h10,14,17,21-22,26-30H,4,11-13,15-16,18-20H2,1-3,5-9H3 896.0;1060.0;1508.0;1539.0;696.0;696.0;960.0;1392.0;796.0;1392.0 2 57.0692:[C]([C])[C]=[C];83.0866:[C](=[C])C([C])([C])[C];85.1013:[C][C][C][C]([C])[C];95.085:[C](=[C])C([C])([C])[C]=[C];109.1008:[C]([C])C(=[C])C([C])([C])[C];111.0418:C([C])(=O)O[C][C][C]=[C];113.0597:[C][C][C]([C])OC([C])=O;127.0748:[C]([C][C]OC([C])=O)[C][C];435.3488:[C]1[C]=C([C][C]O[C][C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C]C([C])([C])C(=[C])[C]([C])[C];453.362:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C]C([C])([C])C(=[C])[C]([C])[C] 480.396730904 CNP0268462 C33H52O2 57.0692:[C4H6+2H]+H+;83.0866:[C6H9+H]+H+;85.1013:[C6H10+2H]+H+;95.085:[C7H10]+H+;109.1008:[C8H13]+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H11O2]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PLTYJOPJTHWQOG 223.2827396789413 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0268462 0.9123192734493859
1.0 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1201.0;1201.0;796.0;1113.0;405.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]1[C][C][N]C1=[C]C(=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H14-H]+;123.0425:[C6H6NO2-H]+;419.3454:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 212.71222502891905 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0053443 0.7206172207838255
0.8459235143355098 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 796.0;1256.0;1044.0;348.0;1244.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C](=[C])[C]([C])[C][C][C];97.1001:[C]=[C][C]([C])[C]([C])[C];123.0425:[C]1[C][C]([C][C]([C])C1=O)[O];419.3454:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 81.0686:[C6H10-H]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 179.938272938589 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 6 10 1903 1903_CNP0431583 1.0
0.819394235758474 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C][C]([C])[C]=[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C][C]([C])C(=[C])[C];123.0425:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];419.3454:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0018469 0.9428635816685791
0.819394235758474 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];123.0425:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0189076 0.9428635816685791
0.819394235758474 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];123.0425:[C]1[C][C]([C][C]([C]1[C])[O])[O];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0394537 0.9428635816685791
0.8071839736227521 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 908.0;908.0;708.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];123.0425:C1(=[C])[C][C]([C][C]([C]1)[O])[O];419.3454:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 171.6978990369799 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0430643 0.9376097942908523
0.8037976012749943 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 908.0;908.0;708.0;1492.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];123.0425:[C]1[C]C([C]([C]([C])[C]1)[O])=O;419.3454:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H8O2-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 170.97757624011194 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0398888 0.9042783981774728
0.8029292343829079 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 796.0;920.0;1772.0;1191.0 2 97.1001:[C]([C])[C][C][C][C][C];123.0425:[c]1[c][c][c]c(c1[C]=O)[O];341.2646:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 97.1001:[C7H14-H]+;123.0425:[C7H4O2+2H]+H+;341.2646:[C20H34O4+2H]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 170.79286398635475 97.1001_454.1;123.0425_499.5;341.2646_372.4;419.3454_799.2 4 10 1903 1903_CNP0184363 0.6272328833151879
0.8029292343829079 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 796.0;920.0;1772.0;1191.0 2 97.1001:[C]([C])[C][C][C]([C])[C];123.0425:[c]1[c][c][c]c(c1[C]=O)[O];341.2646:[C]([C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O)[C][C][C][C][C][C];419.3454:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 97.1001:[C7H14-H]+;123.0425:[C7H4O2+2H]+H+;341.2646:[C20H34O4+2H]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 170.79286398635475 97.1001_454.1;123.0425_499.5;341.2646_372.4;419.3454_799.2 4 10 1903 1903_CNP0299628 0.6272328833151879
0.7997259990771529 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 808.0;1044.0;1144.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;123.0425:[C]1[C][C]([C][C]([C]=O)[C]1)[O];419.3454:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 170.11149667717646 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0204072 0.9283646843134618
0.7986562163653032 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 908.0;1044.0;1144.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;123.0425:[C]1[C][C]([C]C2([C]O2)[C]1)[O];419.3454:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 169.88394081624142 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0430813 0.9192070377425434
0.7985661661931566 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 1244.0;1244.0;1044.0;1044.0;696.0 2 81.0686:[C][C][C][C]([C])[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:[C]1[C][C]2[C]([C]([C])C1=O)O2;419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H7O2]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 169.8647860437599 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0234485 0.8739785991529447
0.7963785051799956 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C][C]C(=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0144826 0.9130890571194552
0.7963785051799956 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C](=[C])[C][C]([C])[C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C](=[C])[C]([C])[C]([C])[C];97.1001:[C](=[C])[C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0244696 0.9712360247752339
0.7963785051799956 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]=[C][C]([C])[C]([C])[C];97.1001:[C]=[C][C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0252176 0.9583741492926112
0.795015408742173 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 1244.0;1244.0;1044.0;1244.0;696.0 2 81.0686:[C][C][C][C]([C])[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:C1(=[C])[C][C]([C][C]([C]1)[O])[O];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 169.10949652582318 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0250832 0.9164381339585683
0.7916290363944152 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 1244.0;1244.0;1044.0;1492.0;696.0 2 81.0686:[C]([C])[C]([C])[C][C];95.0848:[C]([C][C][C])[C]([C])[C];97.1001:[C]([C][C][C])[C]([C])[C];123.0425:[C]1=[C][C]([C]([C]([C])[C]1)[O])[O];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H8O2-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 168.3891737289552 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0124334 0.9095425808832207
0.7813383449996302 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1044.0;1520.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C][C][C]([C])[C][C];419.3454:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 166.20021786528451 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0116860 0.9273990119632098
0.7801829723980436 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;1520.0;1044.0;1144.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;419.3454:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 165.9544559884636 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0427428 0.9194472448189508
0.7782282196761456 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0018049 0.9141366511263019
0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];95.0848:[C](=[C])[C]([C])[C][C][C];97.1001:[C]=[C][C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0199361 0.9480243702779823
0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0284610 0.9144537724430533
0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0356558 0.9237230242634054
0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0427984 0.9237230242634054
0.776042307103224 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 796.0;1244.0;348.0;696.0 2 81.0686:[C][C][C]([C])[C]=[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C][C][C]([C])C(=[C])[C];419.3454:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 165.07368586050248 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0330250 0.9036552998913133
0.7721224281423208 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 1392.0;1520.0;1392.0;1392.0;696.0 2 81.0686:C([C])(=[C])[C]([C])[C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]([C])[C]([C])C([C])=[C];97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 81.0686:[C6H8]+H+;91.0543:[C7H9-2H]+;95.0848:[C7H10]+H+;97.1001:[C7H12]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 164.23987968488473 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0158088 0.9004791974259027
0.7687205121514036 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 796.0;708.0;808.0;696.0 2 81.0686:[C](=[C][C][C])[C][C];95.0848:[C](=[C])[C]([C])[C]([C])[C];97.1001:[C](=[C])[C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 163.51625056509525 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0307592 0.9729555335390305
0.7609872390993813 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1044.0;1044.0;796.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C][C][C][C])[C][C];419.3454:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H14-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 161.87128884744342 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0276987 0.9778544348491213
0.7596581019708961 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 708.0;1044.0;1144.0;696.0 2 81.0686:[C]([C])([C])C(=[C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;419.3454:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 81.0686:[C6H8]+H+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 161.58856513147478 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0276624 0.9049068153622243
0.7572545015620135 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 1044.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 161.07728994042094 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0282445 0.8843223145134753
0.7572545015620135 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 1044.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 161.07728994042094 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0429152 0.8933080330629569
0.7550685889890917 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 1044.0;1244.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 160.61231961331606 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0303195 0.8653435162210176
0.7545347563479822 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 1408.0;1408.0;796.0;1244.0;796.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]([C])[C][C][C]=C([C]=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 160.4987668844326 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0276130 0.814662821169736
0.7545347563479822 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 1408.0;1408.0;796.0;1244.0;796.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]([C])[C][C][C]=C([C]=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 160.4987668844326 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0317656 0.7854927450868903
0.7495115389590368 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1044.0;1492.0;1392.0;696.0 2 81.0686:[C]1[C][C][C][C]1[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];419.3454:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H12-H]+;97.1001:[C7H12]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 159.43026713682605 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0208809 0.7838907797804807
0.7103307182376479 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1201.0;1201.0;796.0;1113.0;1015.0 2 60.08:[C][C][C][N];81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]1[C][C][N]C1=[C]C(=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.08:[C3H7N+2H]+H+;81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H14-H]+;123.0425:[C6H6NO2-H]+;419.3454:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 151.09602758272027 60.08_999.0;81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 6 10 1903 1903_CNP0153576 0.5903675988236435
0.6531572937372951 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 1672.0;1672.0;796.0;708.0;1191.0 2 81.0686:[C]([C][C]([C])[C])[c];95.0848:[C]([C])[C]([C])[C][C][c];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:[c]1[c]c(c(c([C])[c]1)[O])[O];419.3454:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H6O2]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 138.9345412447273 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0078158 0.5313897353270433
0.6159999744130535 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 796.0;808.0;708.0;1191.0 2 81.0686:[C]1[C][C][C][C][C]1;95.0848:[C]1[C][C]([C])[C][C][C]1;97.1001:[C]1[C][C]([C])[C][C][C]1;419.3454:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H12]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 131.0307251751578 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0156038 0.8898509872755976
0.5978780992486636 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 796.0;348.0;1191.0 2 81.0686:[C]([C])([C])[C]=[C][C];97.1001:[C]([C])[C]([C])[C]=[C][C];419.3454:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 81.0686:[C6H10-H]+;97.1001:[C7H13]+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 127.17598078724414 81.0686_381.4;97.1001_454.1;419.3454_799.2 3 10 1903 1903_CNP0357914 0.6642668155377697
0.5488902986916715 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;1191.0 2 60.08:[C][C][C][N+];419.3454:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.08:[C3H7N+2H]+H+;419.3454:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 116.7556767314934 60.08_999.0;419.3454_799.2 2 10 1903 1903_CNP0051167 0.5246857696885897
1.0 InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h18,21,24H,4-17H2,1-3H3 348.0;348.0;1160.0;796.0;1160.0;1160.0;1160.0;696.0;1160.0;796.0;796.0;796.0;796.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C][C][C][C];83.086:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C][C][C][C][C];123.1167:[C]([C])[C][C][C][C][C][C][C];129.0547:[C]([C])=C([C][O])C(=O)O[C];137.1319:[C]([C])[C][C][C][C][C][C][C][C];169.0484:[C]([C])[C]=C([C]([C]=O)[O])C(=O)O[C];197.0782:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];211.0926:[C]([C])[C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];225.1125:[C]([C])[C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];225.1482:[C]([C])[C][C][C][C][C][C][C]=C([C][O])C(=O)O[C];268.2638:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 368.29265976 CNP0280032 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H11-2H]+;83.086:[C6H12-H]+;95.0858:[C7H13-2H]+;109.1018:[C8H15-2H]+;123.1167:[C9H17-2H]+;129.0547:[C6H8O3]+H+;137.1319:[C10H19-2H]+;169.0484:[C8H10O4-H]+;197.0782:[C10H14O4-H]+;211.0926:[C11H16O4-H]+;225.1125:[C12H18O4-H]+;225.1482:[C13H22O3-H]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA GLIPXQAGIQSPTQ 147.83454620650366 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;169.0484_41.8;197.0782_199.8;211.0926_42.7;225.1125_99.9;225.1482_39.1;268.2638_363.3 15 42 1393 1393_CNP0280032 1.0
0.8680366481512786 InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h15,17,19-20H,6-14,16H2,1-5H3,(H,23,24) 348.0;348.0;1256.0;796.0;1056.0;1256.0;796.0;796.0;594.0;796.0;1256.0;1160.0;1244.0;796.0;1042.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C]([C])[C][C];83.086:[C]([C])[C][C][C][C];95.0858:[C]([C])[C]=[C][C][C][C];107.0852:[C]([C])C([C])=[C][C][C][C];109.1018:[C]([C])[C][C]C([C][C])=[C];123.1167:[C]([C])[C]([C])[C]C([C][C])=[C];129.0547:[C]([C])[C][C]([C]C(=O)[O])[O];137.1319:[C]([C])[C]([C][C])[C]C([C][C])=[C];149.1328:[C]([C])[C][C]C([C][C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;211.0926:[C]([C])C([C])=[C][C]([C][C])OO[C][C]C(=O)[O];225.1125:[C]([C])[C]1[C]C([C][C])([C]=[C])OO[C]1[C]C(=O)[O];268.2638:[C]([C])[C]([C][C][C])[C]C([C][C])=[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0289041 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H11-2H]+;83.086:[C6H12-H]+;95.0858:[C7H11]+;107.0852:[C8H13-2H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;149.1328:[C11H19-2H]+;197.0782:[C10H15O4-2H]+;211.0926:[C11H17O4-2H]+;225.1125:[C12H18O4-H]+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA CIIHSLMHCIOPNX 128.32580397005876 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;149.1328_43.6;197.0782_199.8;211.0926_42.7;225.1125_99.9;268.2638_363.3 15 42 1393 1393_CNP0289041 0.9163475419389919
0.7443188574606001 InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3 348.0;796.0;348.0;796.0;796.0;696.0;796.0;1160.0;796.0;796.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C][C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];109.1018:[C]([C])[C][C][C][C][C]=[C];123.1167:[C]([C])[C][C][C][C][C][C]=[C];129.0547:[C]([C])[C]([C][O])C(=O)O[C];137.1319:[C]([C])[C][C][C][C][C][C]=[C][C];225.1125:[C]([C])[C][C][C][C][C][C]([C]([C]=O)[O])C(=O)O[C];225.1482:[C]([C])=[C][C][C][C][C][C][C][C]([C][O])C(=O)O[C];268.2638:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 368.29265976 CNP0190263 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;225.1125:[C12H19O4-2H]+;225.1482:[C13H22O3-H]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA RKVXHJRCUIJAHS 110.0360405256311 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;225.1125_99.9;225.1482_39.1;268.2638_363.3 12 42 1393 1393_CNP0190263 0.8802441322425638
0.6950338927351735 InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3 612.0;842.0;448.0;796.0;796.0;696.0;796.0;708.0;796.0;594.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C]=[C];81.0688:[C]([C])[C][C]=[C][C];83.086:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]([C]=[C][C])[C];109.1018:[C]([C])[C]([C]=[C])[C][C][C];123.1167:[C]([C])[C]([C]=[C][C])[C][C][C];129.0547:[C]([C])[C]([C]C(=O)O[C])[O];137.1319:[C]([C])[C]([C]=[C][C])[C][C]([C])[C];225.1482:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C][C]=O;268.2638:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0214967 C22H40O4 43.055:[C3H6]+H+;57.0702:[C4H7+H]+H+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H9O3]+;137.1319:[C10H18-H]+;225.1482:[C13H21O3]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA QRDHVGGKSGYWJG 102.7500201306441 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;225.1482_39.1;268.2638_363.3 11 42 1393 1393_CNP0214967 0.8417936216897901
0.5238467691831867 InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24) 612.0;594.0;448.0;796.0;796.0;696.0;796.0;1160.0;1042.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C]=[C];81.0688:[C]([C])[C][C]=[C][C];83.086:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]([C]=[C][C])[C];109.1018:[C]([C])[C]([C])[C][C][C][C];123.1167:[C]([C])[C]([C]=[C])[C][C][C][C];129.0547:[C]([C])[C][C]([C]C(=O)[O])[O];137.1319:[C]([C])[C]([C]=[C][C])[C][C][C][C];268.2638:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0270484 C22H40O4 43.055:[C3H6]+H+;57.0702:[C4H7+H]+H+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H15-2H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA MRRHNAZUVJWYGY 77.44264940393948 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;268.2638_363.3 10 42 1393 1393_CNP0270484 0.7622732699244065
0.4277801444825463 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22(26)20(24)17-18-21(22)25/h17-20,23-24,26H,2-16H2,1H3 348.0;1044.0;348.0;796.0;808.0;1256.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];83.086:[C]([C])[C][C][C][C];129.0547:[C]([C])[C][C]([C]([C]=O)[O])[O];225.1482:[C]([C])[C][C][C][C][C][C]C1([C]([C]=[C]C1=O)[O])[O];268.2638:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 368.29265976 CNP0281181 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;83.086:[C6H12-H]+;129.0547:[C6H9O3]+;225.1482:[C13H19O3+H]+H+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA BWKGMCPPKSWXJI 63.2406835357298 43.055_38.1;57.0702_90.8;83.086_51.8;129.0547_59.9;225.1482_39.1;268.2638_363.3 6 42 1393 1393_CNP0281181 0.7184375867150131
0.3870636129830955 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h7-8,10-11,21,23-24H,2-6,9,12-20H2,1H3 348.0;348.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;696.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]([C])=[C][C][C]=[C];81.0688:[C]([C])=[C][C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C]=[C][C][C]=[C];107.0852:[C]([C])[C][C]=[C][C][C]=[C];109.1018:[C]([C])[C][C]=[C][C][C]=[C];123.1167:[C]([C])[C][C][C]=[C][C][C]=[C];129.0547:[C]([C])[C]C(=O)O[C][C][O];135.1175:[C]([C])[C][C][C][C]=[C][C][C]=[C];137.1319:[C]([C])[C][C][C][C]=[C][C][C]=[C];149.1328:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];225.1482:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C][O] 368.29265976 CNP0119608 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H21O3]+ UHFFFAOYSA SJQQXPNOXOIRKD 57.22137357840569 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0119608 0.7018370594844507
0.3824215157168792 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h12-15,21,23-24H,2-11,16-20H2,1H3 348.0;348.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]([C])[C]=[C][C]=[C];81.0688:[C]([C])[C]=[C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C]=[C][C]=[C];107.0852:[C]([C])[C][C][C]=[C][C]=[C];109.1018:[C]([C])[C][C][C]=[C][C]=[C];123.1167:[C]([C])[C][C][C][C]=[C][C]=[C];129.0547:[C]([C])[C]C(=O)O[C][C][O];135.1175:[C]([C])[C][C][C][C][C]=[C][C]=[C];137.1319:[C]([C])[C][C][C][C][C]=[C][C]=[C];149.1328:[C]([C])[C][C][C][C][C][C]=[C][C]=[C];225.1482:[C]([C])[C][C]=[C][C]=[C][C][C][C]C(=O)O[C][C][O] 368.29265976 CNP0168170 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H19O3+H]+H+ UHFFFAOYSA CEPAYHKRLMYIBN 56.53511123560814 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0168170 0.6983969065076264
0.3730160327081985 InChI=1S/C22H40O4/c1-2-3-5-9-18-13-15-19(16-14-18)10-6-4-7-11-20(22(25)26)21(24)12-8-17-23/h13,15,18-21,23-24H,2-12,14,16-17H2,1H3,(H,25,26) 348.0;348.0;796.0;696.0;796.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;1044.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]1=[C][C][C][C][C]1;81.0688:[C]1=[C][C][C][C][C]1;83.086:[C]([C])[C][C][C][C];95.0858:[C]1=[C][C]([C])[C][C][C]1;107.0852:[C]([C])[C]1[C]=[C][C][C][C]1;109.1018:[C]([C])[C]1[C]=[C][C][C][C]1;123.1167:[C]([C])[C][C]1[C]=[C][C][C][C]1;129.0547:[C]([C])[C]([C]([C])C(=O)[O])[O];135.1175:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;137.1319:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;149.1328:[C]([C])[C][C][C]1[C]=[C][C]([C])[C][C]1;225.1482:[C]([C][C][C][C]([C]([C])[O])C(=O)[O])[C][C]([C]=[C])[C] 368.29265976 CNP0087763 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H12-H]+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H21O3]+ UHFFFAOYSA HLBPUFFLXMVORW 55.14465592316686 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0087763 0.7064059564342196
0.2884865095476567 InChI=1S/C25H38NO/c1-25(2,26(3,4)18-19-12-6-5-7-13-19)24-22-16-9-8-14-20(22)21-15-10-11-17-23(21)27-24/h5-7,12-13,21,23-24H,8-11,14-18H2,1-4H3/q+1 653.0;696.0;448.0;696.0;708.0;853.0;653.0;1156.0;1729.0;1404.0;1604.0;1604.0;1013.0;405.0;1404.0 2 43.055:[C]([C])[C];57.0702:[C]([C][C])[C];79.0551:[c]1[c][c][c][c][c]1;81.0688:[C]1[C][C][C]=[C][C]1;83.086:[C]1[C][C][C][C][C]1;84.0816:[C]([C])([C])[N+]([C])[C];86.0962:[C]([C])([C])[N+]([C])[C];95.0858:[C]1[C][C][C]=C([C]1)[C];107.0683:[c]([c])c([c])[C][N+]([C])[C];107.0852:[C]1[C][C][C]([C]=[C])[C][C]1;109.1018:[C]1[C][C][C]([C]=[C])[C][C]1;123.1167:[C]1[C][C][C](C([C])=[C])[C][C]1;135.1175:[C]1[C][C][C]=C([C]1)[C][C]([C])[C];137.1319:[c]1[c][c][c]c([c]1)[C][N+]([C])[C];149.1328:[C]1[C][C][C](C([C])=[C][C][C])[C][C]1 368.29479125609 CNP0066056 C25H38NO+ 43.055:[C3H6]+H+;57.0702:[C4H8]+H+;79.0551:[C6H5+H]+H+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;84.0816:[C5H12N-2H]+;86.0962:[C5H12N]+;95.0858:[C7H9+H]+H+;107.0683:[C7H11N-2H]+;107.0852:[C8H10]+H+;109.1018:[C8H10+2H]+H+;123.1167:[C9H12+2H]+H+;135.1175:[C10H15]+;137.1319:[C9H13N+H]+H+;149.1328:[C11H16]+H+ UHFFFAOYSA PKFOOTVFYJNRBG 42.64827222567602 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;84.0816_40.9;86.0962_90.8;95.0858_227.0;107.0683_38.1;107.0852_52.7;109.1018_60.8;123.1167_40.0;135.1175_36.3;137.1319_46.3;149.1328_43.6 15 42 1393 1393_CNP0066056 0.6600362339880707
1.0 InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3 796.0;808.0;696.0;1268.0;708.0;808.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];153.0548:[C](=[C][C][C]C(=O)O[C])[C]O[C];239.1228:[C]([C])[C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];241.1059:[C]([C])[C][C][C]C1([C]=[C][C]([C]C(=O)[O])OO1)O[C];253.1441:[C]([C])[C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];295.1898:[C]([C])[C][C][C][C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];313.2083:[C]([C])[C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])OO1)O[C];339.2394:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];387.2955:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](O[C])OO[C][C]C(=O)O[C] 412.318874508 CNP0292959 C24H44O5 97.1029:[C7H14-H]+;153.0548:[C8H11O3-2H]+;239.1228:[C13H19O4]+;241.1059:[C12H18O5-H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H42O5]+H+ UHFFFAOYSA ZKFUKHCEACWDKL 564.6804315672173 97.1029_490.4;153.0548_372.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 9 22 1395 1395_CNP0292959 0.932639517681177
0.8980815122695119 InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-14-19-24-22(25)18-17-21(29-24)20(28-24)15-12-11-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27) 796.0;808.0;1504.0;708.0;1244.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];239.1228:[C]([C][C][C]C(=O)[O])[C][C]1[C]2[C][C][C]C([C])(O1)O2;241.1059:[C]([C][C][C]C(=O)[O])[C][C]1[C]OC([C][C])([C][O])O1;253.1441:[C]([C][C][C]C(=O)[O])[C][C]1[C]2[C][C][C]C([C][C])(O1)O2;295.1898:[C]([C])[C][C][C]C12[C][C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2;313.2083:[C]([C])[C][C][C]C12[C]([C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2)[O];339.2394:[C]([C])[C][C][C][C][C][C]C12[C][C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2;387.2955:[C]([C])[C][C][C][C][C][C][C][C][C][C]C([C]([C])[O])(O[C][C][C][C][C][C]C(=O)[O])[O] 412.318874508 CNP0355977 C24H44O5 97.1029:[C7H14-H]+;239.1228:[C13H19O4]+;241.1059:[C12H19O5-2H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H41O5+H]+H+ UHFFFAOYSA LHIHPWQSBJXWDE 507.1290559308872 97.1029_490.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 8 22 1395 1395_CNP0355977 1.0
0.8072104629207906 InChI=1S/C24H44O5/c1-2-3-4-5-9-12-15-20-21-17-18-22(25)24(28-20,29-21)19-14-11-8-6-7-10-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27) 896.0;696.0;808.0;1504.0;1244.0;1244.0;708.0;348.0 2 95.0844:[C]([C][C][C])[C][C][C];97.1029:[C]([C][C][C])[C][C][C];239.1228:[C]([C][C][C][C][C][C]1O[C][C]O1)[C][C][C]C(=O)[O];253.1441:[C]([C][C][C][C][C][C]1O[C]([C])[C]O1)[C][C][C]C(=O)[O];295.1898:[C]([C][C][C][C][C]C12[C][C][C][C]([C]([C])O1)O2)[C][C][C]C(=O)[O];313.2083:[C]([C][C][C][C][C]C12[C]([C][C][C]([C]([C])O1)O2)[O])[C][C][C]C(=O)[O];339.2394:[C]([C][C][C][C][C]C12[C][C][C][C]([C]([C][C][C][C])O1)O2)[C][C][C]C(=O)[O];387.2955:[C]([C])[C][C][C][C][C][C][C]OC([C][C][C][C][C][C][C][C][C]C(=O)[O])([C]([C])[O])[O] 412.3188745079999 CNP0355978 C24H44O5 95.0844:[C7H13-2H]+;97.1029:[C7H13]+;239.1228:[C13H21O4-2H]+;253.1441:[C14H23O4-2H]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H41O5+H]+H+ UHFFFAOYSA KIMHBIAVZVBRQI 455.81595256768526 95.0844_708.4;97.1029_490.4;239.1228_463.2;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 8 22 1395 1395_CNP0355978 0.9550317329233168
0.7817635227236942 InChI=1S/C24H44O5/c1-5-21(4)24(27)29-19-22(25)18-28-23(26)17-15-13-11-9-7-6-8-10-12-14-16-20(2)3/h5,20,22,25H,6-19H2,1-4H3 796.0;708.0;708.0;796.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];239.1228:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C])=O;241.1059:[C]([C])[C][C]C(=O)O[C][C]([C]OC(C([C])=[C])=O)[O];253.1441:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C])=O;295.1898:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C][C][C][C])=O;313.2083:[C]([C])=C([C])C(=O)O[C][C]([C]OC([C][C][C][C][C][C][C][C])=O)[O];339.2394:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C]C(=O)O[C][C][C]O[C]=O 412.318874508 CNP0265336 C24H44O5 97.1029:[C7H14-H]+;239.1228:[C13H19O4]+;241.1059:[C12H18O5-H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H35O4]+ UHFFFAOYSA SOCHYJPAQHWUNU 441.4465633951237 97.1029_490.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2 7 22 1395 1395_CNP0265336 0.9474579060075902
0.4126252187093626 InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1 1392.0;753.0;1592.0;1056.0;1056.0;1392.0;808.0 2 95.0844:[C][C]=C([C])[C]([C])[C];97.1029:[C][C]=C([C])[C]([C])[C];100.0755:[C]1[C][C]([C][N+][C]1)[O];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];135.1159:[C][C][C]1[C]([C])[C][C]C1=[C][C];313.2083:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])C([C][C][C]4[C]13)([C][C])[O])[O];339.2394:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])C5([C][C][C]4[C]13)[C]([C])[C][C]O5)[O] 412.32100600409 CNP0068118 C27H42NO2+ 95.0844:[C7H10]+H+;97.1029:[C7H10+2H]+H+;100.0755:[C5H9NO]+H+;107.0849:[C8H10]+H+;135.1159:[C10H14]+H+;313.2083:[C21H30O2-H]+;339.2394:[C23H32O2-H]+ UHFFFAOYSA QASFUMOKHFSJGL 233.00138657632027 95.0844_708.4;97.1029_490.4;100.0755_417.8;107.0849_517.7;135.1159_608.5;313.2083_517.7;339.2394_908.2 7 22 1395 1395_CNP0068118 0.7875819270018944
0.3316348480476591 InChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30) 1834.0;1058.0;1934.0;1877.0;810.0;1729.0 2 95.0844:[C][C][C]([C][C])[C][c];97.1029:[C][C][C]([C][C])[C][c];107.0849:[c]([c])c([c])[C][C][C][C];135.1159:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];313.2083:[c]([c])[c][C][C]1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O];339.2394:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O] 412.3202119 CNP0118419 C25H40N4O 95.0844:[C7H11]+;97.1029:[C7H11+H]+H+;107.0849:[C8H10]+H+;135.1159:[C9H15N-2H]+;313.2083:[C19H29N3O-2H]+;339.2394:[C21H30N3O-H]+ UHFFFAOYSA SFLRDGFGTSGTKN 187.2677091182807 95.0844_708.4;97.1029_490.4;107.0849_517.7;135.1159_608.5;313.2083_517.7;339.2394_908.2 6 22 1395 1395_CNP0118419 0.5015573164904462
0.1876987308735145 InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 1572.0;796.0;853.0;1572.0;305.0;1772.0 2 95.0844:c([c])([c])C([C])([C])[C];97.1029:[C]([C])([C])[C][C]([C])[C];100.0755:[C]([C][N+]([C])[C])O[C];107.0849:[c][c]c([c])C([C])([C])[C];135.1159:[c]1[c][c][c]c([c]1)[C][N+]([C])[C];313.2083:[c]([c])c([c])[C][N+]([C])([C])[C][C]O[C][C]Oc1[c][c]c([c][c]1)[C]([C])[C] 412.32100600409 CNP0336190 C27H42NO2+ 95.0844:[C7H10]+H+;97.1029:[C7H14-H]+;100.0755:[C5H12NO-2H]+;107.0849:[C8H11]+;135.1159:[C9H13N]+;313.2083:[C20H29NO2-2H]+ UHFFFAOYSA SIYLLGKDQZGJHK 105.98980035427512 95.0844_708.4;97.1029_490.4;100.0755_417.8;107.0849_517.7;135.1159_608.5;313.2083_517.7 6 22 1395 1395_CNP0336190 0.4216220117135186
1.0 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;448.0;1056.0;448.0;448.0;448.0 2 95.0862:[C]([C])=[C][C]=[C][C][C];97.1017:[C]([C])=[C][C]=[C][C][C];101.059:[C]([C])[C]([C][O])O[C];243.1634:[C]([C])[C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];341.2653:[C]([C])[C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];355.2878:[C]([C])[C][C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C] 434.339609952 CNP0228904 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;243.1634:[C13H21O4+H]+H+;341.2653:[C20H35O4+H]+H+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 323.44132895014536 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;341.2653_999.0;355.2878_428.1 6 14 1908 1908_CNP0228904 0.6981299554798235
0.7606649470439741 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 796.0;696.0;1572.0;708.0;1772.0;1772.0;1772.0;908.0 2 97.1017:[C]([C])[C][C][C]([C])[C];101.059:[C]([C])[C][C]O[C]=O;141.0151:c([c])(c([c][O])[O])C(=O)O[C];149.0233:[c]1[c][c][c]c(c1C(=O)O[C])[O];243.1634:[C]([C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;261.173:[C]([C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][c][c])=O;341.2653:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;357.2365:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O 434.33960995199993 CNP0260359 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;141.0151:[C6H5O4]+;149.0233:[C8H5O3]+;243.1634:[C13H20O4+2H]+H+;261.173:[C17H27O2-2H]+;341.2653:[C20H34O4+2H]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA PXSMFASSTNYNAH 246.03048135769487 97.1017_406.7;101.059_285.4;141.0151_335.4;149.0233_463.8;243.1634_556.6;261.173_520.9;341.2653_999.0;357.2365_413.9 8 14 1908 1908_CNP0260359 0.6101501064953144
0.7253019228432179 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;1056.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C]([C])[C][C]([C][O])[O];243.1634:[C][C][C]1[C][C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];261.173:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])[C]([C][O])[O];355.2878:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C][C]([C][C]C12[C])C3([C])[C][C][C][C][C]3[O])[C]([C])[C];357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4([C]([C]3[O])[O])[O] 434.33960995199993 CNP0428039 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;355.2878:[C25H39O]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CQBAYOLDCHPOLB 234.5926178145062 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;355.2878_428.1;357.2365_413.9 7 14 1908 1908_CNP0428039 1.0
0.657279780196349 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;796.0;696.0;1244.0;796.0;908.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C]C(=O)[O])[C][C];141.0151:[C]([C]C(=O)[O])[C][C]C(=O)[O];261.173:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C([C])([C])[C]1C(=O)[O];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C]=O)C([C])([C])[C]3[C][C]C12[C])[C]([C])[C];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C]=O)[C]3[C][C]C12[C] 434.339609952 CNP0157991 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;141.0151:[C6H7O4-2H]+;261.173:[C17H26O2-H]+;355.2878:[C25H41O-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CUKZMECJGGZUMT 212.59144559876657 95.0862_342.5;97.1017_406.7;101.059_285.4;141.0151_335.4;261.173_520.9;355.2878_428.1;357.2365_413.9 7 14 1908 1908_CNP0157991 0.7358345581455054
0.5740943705409112 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 1044.0;1044.0;1392.0;1044.0;1756.0;1756.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C]C3=C([C][C]([C]([C]3[C])[O])[O])[C]12;341.2653:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C];355.2878:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])C1([C])[C] 434.33960995199993 CNP0370768 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;341.2653:[C20H35O4+H]+H+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 185.68584615054948 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;341.2653_999.0;355.2878_428.1 6 14 1908 1908_CNP0370768 0.8866385723653527
0.5733697900468163 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 896.0;696.0;696.0;1244.0;1244.0;908.0 2 95.0862:[C]([C][C][C])[C]([C])[C];97.1017:[C]([C][C][C])[C]([C])[C];101.059:[C][C][C][C]C(=O)[O];261.173:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]2)[O];355.2878:[C]([C][C][C][C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])[C]([C])[C];357.2365:[C]([C])[C]([C]1[C]([C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])C(=O)[O] 434.33960995199993 CNP0135293 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;355.2878:[C25H41O-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA RFFGURXMMBLWTB 185.4514868726081 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1;357.2365_413.9 6 14 1908 1908_CNP0135293 0.7260343264717554
0.5252424232226394 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O];261.173:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O] 434.33960995199993 CNP0180736 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA GBASRNPKZKITEM 169.88510738812516 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0180736 0.9322877286257731
0.5252424232226394 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C]([C][C]([C][C])[O])[O];243.1634:[C][C][C]1[C][C][C](C2([C][C]([C][C](C12[C])[O])[O])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0431513 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA MJNZDOFSKGXVJU 169.88510738812516 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0431513 0.930751383523721
0.5146571828190115 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 1392.0;1392.0;1044.0;1156.0;796.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][O])[C][C][O];243.1634:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C]([C])[C]([C])[O])[C]([C]C4([C]13)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA QSUWZRXBAYTTIZ 166.461403164719 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0255511 0.8969794065602108
0.5136990146345232 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1592.0;1044.0;1156.0;796.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C][C]=C([C])[C]([C])[C];101.059:[C]([C][O])C([C])([C])[O];243.1634:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C]([C]4C([C])([C][C])[O])[O])[C]13)[O] 434.339609952 CNP0212075 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA WQNLWBLMUXYKLK 166.15149197377033 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0212075 0.894191660606832
0.4853643480412879 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 1044.0;1156.0;796.0;908.0 2 101.059:[C]([C])([C][O])[C][C][O];243.1634:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C])[O])[O])[C]13)[O] 434.33960995199993 CNP0105362 C27H46O4 101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA KPXZHYLGRFOLAD 156.98688975549504 101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0105362 0.8788171146834978
0.4824763526533772 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;796.0;1392.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C([C][O])(C1([C])[C]([C][C][C][C])[O])[O])[O];261.173:[C][C][C][C]([C])[C]1[C][C][C]2C(=[C][C][O])[C]([C][C]C12[C])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C](C4([C][C][C][C]C4([C])C3([C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0290115 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA GOMPWPOKPPQMCD 156.05279268922732 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0290115 0.8106042313310943
0.3961046014519819 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 1392.0;1592.0;696.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C][C]=C([C])[C]([C])[C];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C][C]3[C])=O)[O];357.2365:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C]([C]([C])[C]([C])[O])C3([C])[C][C])=O)[O] 434.33960995199993 CNP0160955 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;261.173:[C17H24O2]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA UKIITENPLDPEOU 128.11659869689672 95.0862_342.5;97.1017_406.7;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0160955 0.6615895233233867
0.3905155766887417 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;796.0;1392.0;1044.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C]([C][C])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C([C]([C]3[C])[O])=O)[C]12;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]C(C4([C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[O])=O 434.33960995199993 CNP0418038 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA SJBPBUGDAAYBRC 126.30887709993904 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0418038 0.6673003383449019
0.3873219675726433 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 1044.0;1144.0;1392.0;1044.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]1[C][C]C([C])([C])[C]1;101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]4[C]([C]3[C]O4)[O])[C]12;357.2365:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C][C]3[C]([C][C]4C5([C][C][C][C]C35[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CZJSSWZFNKTXGS 125.27593192328088 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0428185 0.6255778875354456
0.3803789854937244 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;796.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C][C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]C23[C]([C][O])O3;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C][C]C4([C]([C]5C23O5)[O])[O] 434.33960995199993 CNP0017691 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA DBJWGAREGVFGBK 123.03028457279832 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0017691 0.6162564807667043
0.3803789854937244 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;796.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C]([C])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C]C(C4([C])[C]3[C][C]C12[C])=O)[O])[O] 434.339609952 CNP0138241 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA NGKGCAWHVVDTNN 123.03028457279832 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0138241 0.6750638169632426
0.3799399772140794 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;796.0;1492.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C])([C][C][C]=O)[O];261.173:[C]1[C][C]C2([C])[C][C]C([C][C]12)(C3([C])[C][C][C]([C][C]3)[O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C](C([C]4[C][C][C][C]C4([C])C3([C][C]C12[C])[O])=O)[O] 434.33960995199993 CNP0318063 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H7O2+H]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA HDWDAAVLZGJPEN 122.8882911514098 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0318063 0.6636396992179597
0.3753564409326841 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 796.0;696.0;1392.0;1156.0;1056.0 2 95.0862:[C]([C][C][C])C(=[C])[C];97.1017:[C]([C][C][C])C(=[C])[C];101.059:[C]([C])[C][C]([C][O])[O];261.173:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2C3([C])[C][C][C]([C]([C]13)[O])[O];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+;355.2878:[C25H39O]+ UHFFFAOYSA HNQRMOJTAJJNGJ 121.40578608526408 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0018642 0.8209847297972628
0.3753564409326841 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 796.0;696.0;1392.0;1156.0;1056.0 2 95.0862:[C]([C][C][C])C(=[C])[C];97.1017:[C]([C][C][C])C(=[C])[C];101.059:[C]([C])([C])[C]([C][O])[O];261.173:[C]1[C][C]2[C]([C][C]C3([C]([C][C][C]C23[C])[O])[O])[C]([C])[C]1[C];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H39O]+ UHFFFAOYSA MCRKOLHFMSSLCG 121.40578608526408 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0018643 0.8209847297972628
0.3644264997008059 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1684.0;796.0;696.0;1772.0;908.0 2 95.0862:[C]([C][C])c([c][c])[c];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]C(=O)O[C];261.173:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c1[c][c][c]c([c]1)[O] 434.339609952 CNP0272302 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA VSHRDRLWIGYQBJ 117.8705913678784 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0272302 0.4485116235039352
0.3607799804851513 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1144.0;1144.0;1156.0;1168.0 2 95.0862:C([C])(=[C])[C][C]([C])[C];97.1017:C([C])(=[C])[C][C]([C])[C];101.059:[C]1[C][C]([O])O[C][C]1;261.173:[C]([C][C]C([C])=[C])[C]1C2([C])[C][C][C]O[C]2[C][C]C1([C])[O];355.2878:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C])[C][C][C]C2([C])[O])C([C])([C])[C]3[C][C][C]([C])[C]13 434.33960995199993 CNP0167351 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H7O2+H]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H40O-H]+ UHFFFAOYSA QHUWGQUBUQPIRE 116.69115634672484 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0167351 0.6027212087370867
0.3599126275939681 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1044.0;696.0;1156.0;1244.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C])([C][C][C])[C][C];101.059:[C][C][C]([C])C(=O)[O];261.173:[C]1[C][C]([C]([C])[C][C]([C])C(=O)[O])C2([C])[C][C][C][C]([C]12)[C];355.2878:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C][C] 434.33960995199993 CNP0079994 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H41O-2H]+ UHFFFAOYSA HSINOMROUCMIEA 116.4106185749318 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0079994 0.6702447120694495
0.3575028583265062 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1256.0;1056.0;1056.0;1244.0;1156.0 2 95.0862:[C]([C][C][C])[C][C][C];97.1017:[C]([C][C][C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C][C][C][O])[C]1[C]([C])[C]2[C]([C][C]3[C][C][C][C]C32[C])O1;355.2878:[C]1[C][C]([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C])O4)[C]12 434.339609952 CNP0075095 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+;355.2878:[C25H40O-H]+ UHFFFAOYSA SVWCNSPVVPYDOJ 115.6311996006007 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0075095 0.6210661127819929
0.3519696869429558 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 796.0;696.0;1772.0;908.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]([C][C]=O)[O];261.173:[C]([C])[C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c])=O)[O];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 434.339609952 CNP0026951 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA PBVYYGQREMPCPL 113.84154329499626 97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0026951 0.4299417329603601
0.3493723602449685 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 796.0;708.0;1256.0;1144.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C][C]C(=O)[O];261.173:[C]([C])[C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;355.2878:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]([C])O[C]=O 434.339609952 CNP0328982 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA TUSWWSUBXAJODB 113.00146049608152 97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 4 14 1908 1908_CNP0328982 0.5056544725951602
0.3317326301403013 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;796.0;908.0;708.0;908.0 2 95.0862:[C]([C])[C][C][C][C][C];97.1017:[C]([C])[C][C][C][C][C];141.0151:C1([C]=C(C([C]=C1[O])=O)[O])=O;149.0233:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O] 434.339609952 CNP0316400 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H14-H]+;141.0151:[C6H2O4+2H]+H+;149.0233:[C8H5O3]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA UKZGKCBDUXZRAW 107.2960427487061 95.0862_342.5;97.1017_406.7;141.0151_335.4;149.0233_463.8;357.2365_413.9 5 14 1908 1908_CNP0316400 0.49526431109632346
0.3125713292362452 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0 2 95.0862:[C]([C][C][C][C])=[C][C];97.1017:[C]([C][C][C][C])=[C][C];101.059:[C]([C][C]([C][C])[O])[O];243.1634:[C][C][C]1[C][C][C](C2([C][C]([C][C](C12[C])[O])[O])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12 434.33960995199993 CNP0128325 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+ UHFFFAOYSA WHCOCCNOFIUMOT 101.09848611988456 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0128325 0.857137388432334
0.3125713292362452 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0 2 95.0862:[C](=[C][C][C][C])[C][C];97.1017:[C](=[C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O];261.173:[C]=[C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O] 434.33960995199993 CNP0431650 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+ UHFFFAOYSA MRPNRJGKFQKVLM 101.09848611988456 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0431650 0.857137388432334
0.3006357370374063 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1604.0;796.0;1056.0;1244.0;908.0 2 95.0862:[C](=[C])[C]([C]=[C])[C][C];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])([C][C]O[C])[O];149.0233:[C]1=[C]C([C]=[C][C]1O[C]O[C])=O;357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1)[O] 434.339609952 CNP0248023 C27H46O4 95.0862:[C7H8+2H]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;149.0233:[C8H7O3-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA LOBKLUVDTHVJSR 97.23802231728516 95.0862_342.5;97.1017_406.7;101.059_285.4;149.0233_463.8;357.2365_413.9 5 14 1908 1908_CNP0248023 0.45147457956866854
0.2829122193062854 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1392.0;796.0;1244.0;1044.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];243.1634:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;261.173:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H10O2-H]+;243.1634:[C17H25O-2H]+;261.173:[C17H25O2]+ UHFFFAOYSA HJMSZKKOQIZOLJ 91.50550418865993 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0219502 0.7957670920768322
0.2807824383932292 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 1392.0;1392.0;1044.0;1244.0;1044.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][O])C([C])([C])[O];243.1634:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;261.173:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C17H25O-2H]+;261.173:[C17H25O2]+ UHFFFAOYSA KQTBMRBMNBEPAZ 90.81664501976836 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0220153 0.7987888134248712
0.2636620514179195 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;796.0;1392.0;896.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C][O])[C][C][O];357.2365:[C][C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C4[C][C]([C][C][C]4C3([C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0144174 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA IHAYVMNCCIGXGO 85.27920430433345 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0144174 0.7402125336388489
0.2615987278707039 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1156.0;796.0;1392.0;908.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C])([C][C][C][O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C][C] 434.33960995199993 CNP0242030 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA JBBOTAYOANLXIB 84.61184019416791 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0242030 0.5869487989401692
0.2610397531356415 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;796.0;1404.0;908.0 2 95.0862:[C]([C])[C]([C])[C][C][C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C4([C][C]([C][C]C4([C])C2=O)[O])O3)C1([C])[C][C] 434.33960995199993 CNP0103561 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA QKTFOALELBKRRS 84.43104466300976 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0103561 0.5465343832751184
0.2480968491526442 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;796.0;653.0;1213.0;708.0 2 95.0862:[C]([C])[C][C][C][C][C];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C][C])[C]O[C]=O;149.0233:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];261.173:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)[C]=O 434.336924584 CNP0429360 C23H42N6O2 95.0862:[C7H13-2H]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;149.0233:[C7H7N2O2-2H]+;261.173:[C15H23N3O]+ UHFFFAOYSA GZDREYMWXMUQFI 80.244774598275 95.0862_342.5;97.1017_406.7;101.059_285.4;149.0233_463.8;261.173_520.9 5 14 1908 1908_CNP0429360 0.42096999522203793
0.1945204255472503 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 796.0;696.0;1392.0;696.0 2 95.0862:[C]([C][C][C][C])=[C][C];97.1017:[C]([C][C][C][C])=[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O] 434.33960995199993 CNP0435076 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 62.91594494695047 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6 4 14 1908 1908_CNP0435076 0.8162752360739544
0.1741724954651753 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 1244.0;1044.0;1392.0;1044.0 2 95.0862:[C]([C])[C]([C])[C][C][C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3C([C][C]([C]([C]3[C])[O])[O])=C12 434.33960995199993 CNP0126455 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+ UHFFFAOYSA CMHZEZSZYMDGID 56.33458339981948 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0126455 0.7655841814687536
0.1724077494617101 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 1156.0;1392.0;1392.0;1044.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][C][C][O])[O];261.173:[C]1[C][C]2[C]([C][C]([C][C]2[C])[O])[C]3C([C][C]([C][C])C13[C])=O 434.33960995199993 CNP0390350 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H25O2]+ UHFFFAOYSA FHNDIJNVQICWKQ 55.76379160719924 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0390350 0.5996976261820078
0.1717659872220631 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1056.0;796.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0082935 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA USFJGINJGUIFSY 55.55621917553779 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0082935 0.602709170947318
0.1693272318977221 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1056.0;1044.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C][C][C][C]([C])[C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0108317 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA RGPNYVBWRHBEEH 54.76742491244868 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0108317 0.5596106910067988
0.1693272318977221 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1056.0;1044.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0301708 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA UHVWHYLAKWRVGN 54.76742491244868 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0301708 0.547227668170972
0.1664128002645854 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 1156.0;1392.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][C][C][O])[O];261.173:[C]1[C][C][C][C]2[C]([C][C]3[C]([C][C][C]([C])[C]3[C][O])C12[C])[O] 434.339609952 CNP0239271 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA PNJDDNGAXOYFJN 53.82477727189263 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0239271 0.7749274015030028
0.1657724320828692 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1256.0;1056.0;1056.0;1244.0 2 95.0862:[C]([C][C][C])[C][C][C];97.1017:[C]([C][C][C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C][C][C][O])[C]1[C]([C])[C]2[C]([C][C]3[C][C][C][C]C32[C])O1 434.339609952 CNP0290442 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+ UHFFFAOYSA MDURQBXEJWFCKW 53.61765573618093 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0290442 0.5515937105701977
0.1655900061582676 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1056.0;1256.0;1056.0;1244.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]1[C][C][C][C][C]1[C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3[C]2[C]([C])C([C][C])([O])O3 434.339609952 CNP0160485 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+ UHFFFAOYSA BLAWZIKKZHLPBD 53.55865165269283 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0160485 0.5246904028332239
0.1599025278329977 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 972.0;1144.0;696.0;1244.0 2 95.0862:[C]1[C][C]([C])[C][C][C]1;97.1017:[C][C][C]([C])C(=[C])[C];101.059:[C]([C])([C][C]([C])[O])[O];243.1634:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=C2[C][C]([C][C][C]2)[O] 434.33960995199993 CNP0228519 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;243.1634:[C17H25O-2H]+ UHFFFAOYSA MFJFGVYYYBRESE 51.7190861047924 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6 4 14 1908 1908_CNP0228519 0.5879450445197455
0.0391798493609712 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 796.0;708.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C][C]C(=O)[O] 434.339609952 CNP0118807 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+ UHFFFAOYSA YKFINIJXJPTKCG 12.672382545379048 97.1017_406.7;101.059_285.4 2 14 1908 1908_CNP0118807 0.3981264983547377
1.0 InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30) 796.0;696.0;796.0;696.0;448.0;896.0;708.0;696.0;348.0;896.0;896.0;808.0;908.0;1168.0;348.0 2 69.0699:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C]=[C];83.0849:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];101.0599:[C]([C])[C]=[C]C(=O)[O];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]([C])[C][C][C]=[C][C]=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C])[C][C]=[C]C(=O)[O];121.1014:[C]([C])[C][C][C][C][C][C]=[C];135.1187:[C]([C])[C][C][C][C][C][C][C]=[C];313.2729:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])[C][C];328.2902:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])[C][C][C];379.2832:[C]([C][C][C][C][C][C][C][C][C][C]O[C]([C][C])[O])[C][C][C][C][C][C][C]=[C]C(=O)[O];441.3212:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C]([C]O1)[O])[O])[C][C][C][C][C][C][C]=[C]C(=O)[O] 456.3450892559999 CNP0083110 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H9O]+;109.1003:[C8H13]+;113.0618:[C6H9O2]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;313.2729:[C19H35O3+H]+H+;328.2902:[C20H37O3+2H]+H+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA AIUNLQUMHTUTNR 312.6436032938653 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;379.2832_186.2;441.3212_317.9 15 29 1399 1399_CNP0083110 0.8913643451715212
1.0 InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30) 796.0;696.0;796.0;696.0;448.0;896.0;708.0;696.0;348.0;896.0;896.0;808.0;908.0;1168.0;348.0 2 69.0699:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C]=[C];83.0849:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];101.0599:[C]([C])[C]=[C]C(=O)[O];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]([C])[C][C][C]=[C][C]=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C])[C][C]=[C]C(=O)[O];121.1014:[C]([C])[C][C][C][C][C][C]=[C];135.1187:[C][C][C][C][C][C][C][C][C]=[C];313.2729:[C]([C][C][C])[C][C][C][C][C][C][C][C]([C])O[C]1[C]([C][C][C]([C])O1)[O];328.2902:[C]([C][C][C][C])[C][C][C][C][C][C][C][C]([C])O[C]1[C]([C][C][C]([C])O1)[O];379.2832:[C]([C][C][C][C][C][C][C][C]=[C]C(=O)[O])[C][C][C][C][C][C][C][C]([C])O[C]([C][C])[O];441.3212:[C]([C][C][C][C][C][C][C][C]=[C]C(=O)[O])[C][C][C][C][C][C][C][C]O[C]1[C]([C][C]([C]([C])O1)[O])[O] 456.3450892559999 CNP0112628 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H9O]+;109.1003:[C8H13]+;113.0618:[C6H9O2]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;313.2729:[C19H35O3+H]+H+;328.2902:[C20H37O3+2H]+H+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA GIUKRFWFBBFDTQ 312.6436032938653 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;379.2832_186.2;441.3212_317.9 15 29 1399 1399_CNP0112628 0.8913643451715212
0.8105520116801358 InChI=1S/C29H46NO3/c1-21-11-14-26-28(3,16-9-17-29(26,4)27(31)32-6)24(21)13-12-23-15-19-33-25(23)20-30(5)18-8-7-10-22(30)2/h15,19,22,24,26H,1,7-14,16-18,20H2,2-6H3/q+1 753.0;1044.0;710.0;1044.0;696.0;1044.0;653.0;1044.0;1244.0;796.0;1244.0;1044.0;1044.0;2182.0;2282.0;305.0 2 69.0699:[C][C][C][C][C];81.0705:[C][C]C(=[C])[C][C];83.0849:[C]([C][C][C][C])[C];95.0857:[C]([C])[C]C(=[C])[C][C];101.0599:[C]([C])([C])C(=O)O[C];107.0859:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0641:[C][C]c1[c][c]oc1[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];111.0436:[C][C][C][C]C(=O)O[C];113.0618:[C]([C])[C]([C])C(=O)O[C];119.0889:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1014:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;135.1187:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;313.2729:[C]1[C][C][C]([C])[N+]([C])([C]1)[C][c]c([C][C][C]2C(=[C])[C][C][C][C]2[C])[c][c];328.2902:[C]1[C][C][C]([C])[N+]([C])([C]1)[C][c]c([C][C][C]2C(=[C])[C][C][C]C2([C])[C])[c][c];441.3212:[C]1[C][C][C]([C])[N+]([C]1)[C]c2c([C][C][C]3C(=[C])[C][C][C]4C3([C])[C][C][C]C4([C])C(=O)O[C])[c][c]o2 456.34722075209 CNP0221108 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H8O2]+H+;107.0859:[C8H11]+;109.0641:[C7H8O]+H+;109.1003:[C8H13]+;111.0436:[C6H9O2-2H]+;113.0618:[C6H10O2-H]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H15]+;313.2729:[C22H34N]+H+;328.2902:[C23H36N+H]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA LSPUOZQEYNSVSJ 253.41390158876885 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;441.3212_317.9 16 29 1399 1399_CNP0221108 0.7560851717002195
0.8086753264580666 InChI=1S/C28H44N2O3/c1-18(26(33)29-17-20-10-8-7-9-11-20)21-12-14-28(6)15-13-22(19(2)24(28)25(21)32)30-23(31)16-27(3,4)5/h7-11,18-19,21-22,24-25,32H,12-17H2,1-6H3,(H,29,33)(H,30,31) 1001.0;973.0;1073.0;305.0;1492.0;1309.0;1201.0;1244.0;1001.0;1409.0;1201.0;1201.0;348.0;348.0 2 69.0699:[C][C][C][C][C];81.0705:[C][C]C([C])([C])[C];83.0849:[C][C]C([C])([C])[C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]([C])[C]([C])[C][C][C];101.0599:[C]([C])([C][C][O])[C][O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.0641:[C]1[C][C][C]([C][C]1[C])[O];109.1003:[C]1[C][C][C]([C])[C][C]1[C];113.0618:[C]([C])([C]([C])[C][O])[C][O];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1187:[C]([C])C1([C])[C][C][C][C]([C])[C]1;379.2832:[C]1[C][C]([C]([C])C(=N[C])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]C([C])([C])[C])[O])[O];441.3212:[c]1[c][c][c]c([c]1)[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]C([C])([C])[C])[O])[O] 456.335193268 CNP0062123 C28H44N2O3 69.0699:[C5H9]+;81.0705:[C6H9]+;83.0849:[C6H9+H]+H+;91.0544:[C7H7]+;95.0857:[C7H12-H]+;101.0599:[C5H8O2]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H11O-2H]+;109.1003:[C8H13]+;113.0618:[C6H10O2-H]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;379.2832:[C22H39N2O3]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA FMQKELQSMIOHRW 252.8271679586928 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;379.2832_186.2;441.3212_317.9 14 29 1399 1399_CNP0062123 0.761393132480761
0.7387711810942669 InChI=1S/C26H48O6/c1-2-3-4-5-6-7-8-9-10-13-21(27)14-11-15-22(28)18-23(29)19-24(30)20-25-16-12-17-26(31)32-25/h12,17,21-25,27-30H,2-11,13-16,18-20H2,1H3 796.0;708.0;796.0;808.0;796.0;1256.0;348.0;348.0;448.0 2 69.0699:[C]([C])[C][C][C];83.0849:[C]([C])[C][C][C][C];101.0599:[C]([C])[C]([C][C][O])[O];109.0641:[C]([C]=[C])[C][C][C]([C])[O];111.0436:[C]1[C]=[C]C(=O)O[C]1[C];113.0618:[C]1[C]=[C]C(=O)O[C]1[C];283.1524:[C]([C][C][C]([C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O])[C];328.2902:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C][O])[O])[O];441.3212:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C]([C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O])[O] 456.345089256 CNP0158746 C26H48O6 69.0699:[C5H10-H]+;83.0849:[C6H12-H]+;101.0599:[C5H10O2-H]+;109.0641:[C7H11O-2H]+;111.0436:[C6H7O2]+;113.0618:[C6H7O2+H]+H+;283.1524:[C15H23O5]+;328.2902:[C20H38O3+H]+H+;441.3212:[C25H45O6]+ UHFFFAOYSA MAFFAPOMVRVAEP 230.9720840669763 69.0699_181.6;83.0849_331.5;101.0599_386.0;109.0641_267.9;111.0436_186.2;113.0618_249.8;283.1524_222.5;328.2902_254.3;441.3212_317.9 9 29 1399 1399_CNP0158746 0.8329204078079315
0.7169123366925516 InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/p+1 753.0;1392.0;1392.0;1320.0;696.0;1056.0;1420.0;1156.0;1392.0;796.0;1256.0;1056.0;1392.0;1213.0;348.0 2 69.0699:[C][C][C]([C])[C];81.0705:[C][C]=[C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:C([C])(=O)O[C]([C])[C];107.0859:[C]1[C][C][C]C(=[C])[C]1[C];109.0641:[C]1[C][C]([C][C][C]1[C])[O];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];111.0436:C([C])(=O)O[C][C][C]=[C];113.0618:[C][C][C]([C])OC([C])=O;119.0889:[C][C]=C1[C][C][C][C][C]1[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1187:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;328.2902:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C])O5)[C]13;441.3212:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C6([C][C][C][C][N+]6)O5)[C]13)OC([C])=O 456.34722075209 CNP0037493 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H8]+H+;83.0849:[C6H10]+H+;95.0857:[C7H10]+H+;101.0599:[C5H8O2]+H+;107.0859:[C8H11]+;109.0641:[C7H10O-H]+;109.1003:[C8H11+H]+H+;111.0436:[C6H7O2]+;113.0618:[C6H10O2-H]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;328.2902:[C23H33O+2H]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA MCQNPWNREVNWDQ 224.1380561893841 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;328.2902_254.3;441.3212_317.9 15 29 1399 1399_CNP0037493 0.9062200886458768
0.7007836682868757 InChI=1S/C26H48O6/c1-6-16(2)8-10-18-17(9-11-20-25(3,4)12-7-13-26(18,20)5)15-31-24-22(30)21(29)23(32-24)19(28)14-27/h16-24,27-30H,6-15H2,1-5H3 796.0;1244.0;796.0;796.0;1592.0;1404.0;1244.0;1044.0;348.0;1504.0;1244.0;1244.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C]([C][C]([C])[C])[C];83.0849:[C]([C][C])[C]([C])[C];95.0857:[C]([C][C])C([C])([C])[C];101.0599:[C]([C])[C]O[C][C][O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];113.0618:[C][C][C][C]O[C][C][O];121.1014:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1187:[C]1[C][C]C([C])([C])[C]C1([C])[C];379.2832:[C]([C][C]([C])[C])[C]1[C]([C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]3[C]([C]([C]O3)[O])[O];441.3212:[C]([C][C]([C])[C])[C]1[C]([C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]3[C]([C]([C]([C]([C][O])[O])O3)[O])[O] 456.345089256 CNP0412063 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H11-2H]+;83.0849:[C6H12-H]+;95.0857:[C7H13-2H]+;101.0599:[C5H8O2]+H+;107.0859:[C8H13-2H]+;109.1003:[C8H13]+;113.0618:[C6H10O2-H]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA MIVDYJHYLHQCEK 219.09553118270165 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;379.2832_186.2;441.3212_317.9 12 29 1399 1399_CNP0412063 0.7213847186019242
0.6766081663222886 InChI=1S/C29H45NO3/c1-16-5-8-27-17(2)20-6-7-21-22(24(20)15-30(27)14-16)12-25-23(21)13-28(32)26-11-19(33-18(3)31)9-10-29(25,26)4/h16-17,19-27H,5-15H2,1-4H3/p+1 753.0;1392.0;1306.0;1056.0;696.0;1492.0;1256.0;1392.0;796.0;1449.0;1392.0;1392.0;348.0 2 69.0699:[C][C][C]([C])[C];81.0705:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C][C]([C])[C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:C([C])(=O)O[C]([C])[C];107.0859:[C]([C])[C]1[C][C][C][C]1[C];109.0641:[C]1[C][C]([C][C][C]1[C])[O];109.1003:[C]([C])[C]1[C][C][C][C]1[C];113.0618:[C][C][C]([C])OC([C])=O;121.1014:[C]1[C][C]([C][C])[C]([C])[C][C]1;135.1187:[C]1[C][C][C][C]2[C][C][C]([C])[C]12;328.2902:[C]1[C][C]2[C]([C])[C]3[C][C][C]([C])[C][N+]3[C][C]2[C]4[C][C]([C][C]14)C([C])([C])[C][C];441.3212:[C]1[C][C]2[C]([C])[C]3[C][C][C][C][N+]3[C][C]2[C]4[C][C]5[C]([C]C([C]6[C][C]([C][C]C56[C])OC([C])=O)=O)[C]14 456.34722075209 CNP0065848 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H8]+H+;83.0849:[C6H11]+;95.0857:[C7H11]+;101.0599:[C5H8O2]+H+;107.0859:[C8H12-H]+;109.0641:[C7H11O-2H]+;109.1003:[C8H12]+H+;113.0618:[C6H10O2-H]+;121.1014:[C9H14-H]+;135.1187:[C10H14]+H+;328.2902:[C23H38N]+;441.3212:[C28H43NO3]+ UHFFFAOYSA ZILQFEMATLERQN 211.53721513705523 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;328.2902_254.3;441.3212_317.9 13 29 1399 1399_CNP0065848 0.8484936616916765
0.6458534985387138 InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-28(5)20-10-12-27(4)18(17(3)30(6)7)8-9-19(27)25(20)23(31)15-21(28)26(22)33/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32) 1001.0;1256.0;1044.0;1144.0;1044.0;1201.0;1101.0;1001.0;305.0;1201.0;1044.0 2 69.0699:[C][C][C][C][C];81.0705:[C]1[C][C][C]([C])[C]1;83.0849:[C]1[C][C][C]([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0859:[C]1[C][C]([C][C])[C]([C])[C]1;109.0641:[C]1[C]=[C]C([C][C]1[C])=O;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1014:[C]1[C][C]([C][C])C([C])([C])[C]1;135.1187:[C]1[C][C]C2([C])[C][C][C][C][C]12;283.1524:[C][C][C]1[C][C][C][C]2C(C(=[C][C]C12[C])N=C([C]=C([C])[C])[O])=O;441.3212:[C]1[C][C]([C]([C])[N][C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4C(C(=[C][C]C34[C])N=C([C]=C([C])[C])[O])=O)[O] 456.335193268 CNP0418641 C28H44N2O3 69.0699:[C5H9]+;81.0705:[C6H9]+;83.0849:[C6H9+H]+H+;95.0857:[C7H11]+;107.0859:[C8H13-2H]+;109.0641:[C7H7O+H]+H+;109.1003:[C8H13]+;121.1014:[C9H15-2H]+;135.1187:[C10H15]+;283.1524:[C18H23NO2-2H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA QYRHYOYKGNPGNG 201.92196498309264 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;121.1014_295.2;135.1187_295.2;283.1524_222.5;441.3212_317.9 11 29 1399 1399_CNP0418641 0.9291242877996256
0.6351243563868013 InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32) 1508.0;1392.0;1492.0;1392.0;1392.0;1492.0;1101.0;1392.0;305.0;1856.0;1656.0;1656.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];95.0857:[C]1[C][C][C][C]([C])[C]1;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;109.0641:[C]1[C]=[C]C([C][C]1[C])=O;109.1003:[C]1[C][C][C]([C])[C]([C])[C]1;119.0889:[C]1[C][C][C]C([C])([C][C])[C]1;121.1014:[C]1[C][C][C]C([C])([C][C])[C]1;135.1187:[C]1[C][C][C]([C])C([C])([C][C])[C]1;283.1524:[C]1[C][C]2[C]([C][C][C]([C])[C]2)C3([C])[C][C]=C(C([C]13)=O)N=C([C])[O];441.3212:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C]([C]3[C]([C])[N][C])[O])C4([C])[C][C]=C(C([C]14)=O)N=C([C]=C([C])[C])[O] 456.335193268 CNP0168461 C28H44N2O3 69.0699:[C5H8]+H+;81.0705:[C6H10-H]+;83.0849:[C6H10]+H+;95.0857:[C7H10]+H+;107.0859:[C8H12-H]+;109.0641:[C7H7O+H]+H+;109.1003:[C8H12]+H+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H15]+;283.1524:[C18H23NO2-2H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA ZYTVGXYHWPMUEB 198.56756732046665 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;283.1524_222.5;441.3212_317.9 12 29 1399 1399_CNP0168461 0.9257848364012852
0.6074524308138314 InChI=1S/C29H45NO3/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28/h6,21-24H,5,7-19H2,1-4H3/p+1 753.0;1158.0;753.0;1320.0;1101.0;1056.0;796.0;1156.0;1201.0;1001.0;1256.0;1056.0;1392.0;348.0 2 69.0699:C([C])([C])([C])[C];81.0705:[C]([C][C])[C]([C])[C];83.0849:[C]([C])C([C])([C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:[C][C]C(=O)O[C][C];107.0859:[C]1[C][C][C]C(=[C])[C]1[C];109.0641:[C]1[C][C]C([C])([C])C1=O;109.1003:[C]1[C][C][C]C(=[C])[C]1[C];111.0436:[C][C]C(=O)O[C]([C])[C];113.0618:[C][C]C(=O)O[C]([C])[C];119.0889:[C][C]=C1[C][C][C][C][C]1[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1187:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;441.3212:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=O)[C]13)OC([C][C][N+]5[C][C][C][C]([C])[C]5)=O 456.34722075209 CNP0055942 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H11-2H]+;83.0849:[C6H12-H]+;95.0857:[C7H10]+H+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H11]+;109.0641:[C7H10O-H]+;109.1003:[C8H11+H]+H+;111.0436:[C6H9O2-2H]+;113.0618:[C6H9O2]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA ZRQKIWOCYULNCN 189.91611679925364 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;441.3212_317.9 14 29 1399 1399_CNP0055942 1.0
0.6069002839935769 InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3 796.0;1044.0;796.0;796.0;896.0;696.0;348.0;696.0;348.0;960.0;960.0;696.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C]([C][C])C([C])=[C];83.0849:[C][C][C][C]([C])[C];91.0544:[C](=[C])[C]=C([C])[C]=[C];95.0857:[C](=[C])[C]=C([C])[C]=[C];107.0859:[C](=[C][C]=[C][C])C([C])=[C];109.0641:[C](=[C]C([C])=[C])C([C])=O;109.1003:[C]1[C][C]C([C])([C])[C]=[C]1;119.0889:[C]([C])=C([C])[C]=[C][C]=[C][C];121.1014:[C]1[C][C]C([C])([C])C([C])=[C]1;135.1187:[C]1[C][C]C([C])([C])C([C]=[C])=[C]1;441.3212:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C([C])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C] 456.339216028 CNP0198762 C33H44O 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;91.0544:[C7H8-H]+;95.0857:[C7H8+2H]+H+;107.0859:[C8H10]+H+;109.0641:[C7H9O]+;109.1003:[C8H12]+H+;119.0889:[C9H11]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;441.3212:[C32H41O]+ UHFFFAOYSA PRDJTOVRIHGKNU 189.743491627822 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;441.3212_317.9 12 29 1399 1399_CNP0198762 0.6525303292709331
0.6045027170068983 InChI=1S/C28H44N2O3/c1-3-4-7-13-25(31)18-16-23-17-19-27(32)26(23)14-8-5-6-9-15-28(33)30(2)22-20-24-12-10-11-21-29-24/h10-12,16,18,21,23,25-26,31H,3-9,13-15,17,19-20,22H2,1-2H3 796.0;808.0;708.0;1631.0;1072.0;908.0;696.0;708.0;305.0;1673.0;1156.0;1156.0 2 69.0699:[C]([C][C])[C][C];81.0705:[C]([C])[C][C][C][C];83.0849:[C]([C])[C][C][C][C];91.0544:[c]([c][c][c][C][C])[c];95.0857:[C]([C])[C][C][C][C][C];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]=[C][C]1[C][C]C([C]1)=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C][c][n])N([C])[C]=O;121.1014:[C]([C])[C][C][C][C][C]=[C][C];135.1187:[C]([C])[C][C][C][C][C]=[C][C][C];441.3212:[C]([C])[C][C][C][C]([C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C([N][C][C]c2[c][c][c][c]n2)=O)=O)[O] 456.335193268 CNP0366624 C28H44N2O3 69.0699:[C5H10-H]+;81.0705:[C6H10-H]+;83.0849:[C6H10]+H+;91.0544:[C7H8-H]+;95.0857:[C7H12-H]+;107.0859:[C8H13-2H]+;109.0641:[C7H8O]+H+;109.1003:[C8H13]+;113.0618:[C5H7N2O+H]+H+;121.1014:[C9H14-H]+;135.1187:[C10H16-H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA JOXJOIGVDDZUSV 188.9939076459684 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;441.3212_317.9 12 29 1399 1399_CNP0366624 0.6826828334760625
0.5982277940372036 InChI=1S/C27H44N4O2/c1-25(2)17-23(30-21-8-14-31(4)15-9-21)27(12-11-26(3,33)16-22(25)27)10-7-24(32)29-19-20-6-5-13-28-18-20/h5-6,13,18,21-23,30,33H,7-12,14-17,19H2,1-4H3,(H,29,32) 915.0;1731.0;1656.0;1156.0;1244.0;305.0;1773.0 2 69.0699:[C][C][C][C][C];81.0705:[c]([c][c])c([c])[C];83.0849:[C]([C])C([C])([C])[C];109.0641:[C]1[C]C([C])([C][C][C]1)[O];113.0618:[c]([c][n])[C]N=C([C])[O];379.2832:[c]1[c][c]n[c]c1[C]N=[C][C][C]C2([C])[C]([C])C([C])([C])[C][C]2[N][C]3[C][C]N([C])[C][C]3;441.3212:[c]1[c][c]n[c]c1[C]N=C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N][C]4[C][C][N][C][C]4)[O])[O] 456.346426648 CNP0180092 C27H44N4O2 69.0699:[C5H9]+;81.0705:[C6H6+2H]+H+;83.0849:[C6H11]+;109.0641:[C7H11O-2H]+;113.0618:[C5H6N2O+2H]+H+;379.2832:[C24H36N4-H]+;441.3212:[C26H41N4O2]+ UHFFFAOYSA OKCMIWFKSFLJRA 187.03209311833163 69.0699_181.6;81.0705_204.3;83.0849_331.5;109.0641_267.9;113.0618_249.8;379.2832_186.2;441.3212_317.9 7 29 1399 1399_CNP0180092 0.6506763748220769
1.0 InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3 348.0;796.0;696.0;348.0;796.0;448.0;348.0;796.0;696.0;796.0;796.0;1408.0;796.0;708.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];81.0689:[C]([C])[C][C][C]=[C];85.1009:[C]([C])[C][C][C][C];95.086:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];109.0996:[C]([C])[C][C][C][C][C]=[C];123.1165:[C]([C])[C][C][C][C][C][C]=[C];191.1796:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C];197.0782:[C]([C])[C][C][C]C1=C([C](O[C])OC1=O)[O];309.2298:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C]C(=[C][O])C(=O)[O];320.1944:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C1=C([C](O[C])OC1=O)[O];323.2268:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C1=C(C([C])(O[C])OC1=O)[O];339.2398:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C1=C(C([C])(O[C])OC1=O)[O] 366.277009696 CNP0317310 C22H38O4 57.07:[C4H9]+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;81.0689:[C6H10-H]+;85.1009:[C6H13]+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;109.0996:[C8H14-H]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H14O4-H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA OIEZJKMVJYGTMT 214.0560801398719 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0317310 1.0
0.9464270868873248 InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3 348.0;853.0;1248.0;753.0;653.0;1333.0;348.0;696.0;653.0;1333.0;753.0;968.0;753.0;1333.0;1125.0;992.0;1496.0;853.0;653.0 2 57.07:[C]([C])[C][C];60.0796:[C]([C])[N][C];67.0549:[C]([C])[C]([C])[C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C])([C])[C][C][C];86.0969:[C]([C][C][C])[N][C];95.086:[C]([C])([C])[C]([C])[C][C];97.1012:[C][C][C]([C])[C][C][C];109.0996:[C](=[C])[C]N=[C][C][C][C];112.0761:[C]([C])[C]([C])C([N][C])=O;123.1165:[C]([C])[C][C]([C])[C]([C])[C][C];131.0839:[C]([C])[C]([C])[C]C(=[N])[S];191.1796:[C](=[C])[C]([C])N=[C][C][C]([C])[C]([C])[C][C][C];309.2298:[C]([C])[C]([C])[C]N([C])[C][C][C]([C])[C][C]([C])[C]([C])[C]C(=[N])S[C];320.1944:[C](=[C])[C]1[C]SC([C][C]([C])[C]([C])[C][C]([C])[C][C][N]C([C][C])=O)=N1;323.2268:[C](=[C])[C]1[C]SC([C][C]([C])[C]([C])[C][C]([C])[C][C][N]C([C][C])=O)=N1;339.2398:[C]([C])[C]([C])C(N([C])[C][C][C]([C])[C][C]([C])[C]([C])[C]C1=N[C][C]S1)=O 366.270484836 CNP0213767 C21H38N2OS 57.07:[C4H9]+;60.0796:[C3H7N+2H]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;86.0969:[C5H11N]+H+;95.086:[C7H12-H]+;97.1012:[C7H14-H]+;109.0996:[C7H10N]+H+;112.0761:[C6H11NO-H]+;123.1165:[C9H16-H]+;131.0839:[C6H10NS+2H]+H+;191.1796:[C13H22N-H]+;309.2298:[C18H34N2S-H]+;320.1944:[C18H30N2OS-2H]+;323.2268:[C18H30N2OS]+H+;339.2398:[C19H35N2OS]+ UHFFFAOYSA PHYRFZDJEDWWKT 202.5884723572987 57.07_72.4;60.0796_70.9;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;86.0969_202.7;95.086_202.7;97.1012_159.3;109.0996_188.2;112.0761_173.7;123.1165_131.8;131.0839_76.7;191.1796_66.6;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 19 45 1401 1401_CNP0213767 0.9644753534686727
0.9353543845547476 InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3 448.0;796.0;696.0;896.0;1256.0;796.0;448.0;896.0;1256.0;796.0;348.0;960.0;696.0;808.0;1160.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C]=[C][C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]([C]=[C][C])[C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C]([C]=[C])[C][C][C];123.1165:[C]([C])[C]([C]=[C])[C]C([C])=[C];191.1796:[C]([C])[C]=[C][C]([C][C])[C]C([C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C][C]([C]C(=O)O[C])OO1;309.2298:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O];320.1944:[C]([C])[C]1[C]C([C][C])([C]=C([C])[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];323.2268:[C]([C])[C]1[C]C([C][C])([C]=C([C])[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];339.2398:[C]([C])[C]([C]=[C])[C]C([C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 366.277009696 CNP0243167 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H14]+H+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA BUJRRZDBOYIMBT 200.2182930994316 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 18 45 1401 1401_CNP0243167 0.9690153024960115
0.925912781057198 InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,24H,3-17H2,1-2H3 348.0;796.0;348.0;1432.0;1332.0;448.0;348.0;796.0;796.0;348.0;1056.0;896.0;348.0 2 57.07:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C][C][C][C];81.0689:[C]([C])[C][C][C][C];85.1009:[C]([C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];195.0673:[C]([C])[C]1[C]C(=C(C([C][C])=O)C(=O)O1)[O];197.0782:[C]([C])[C][C]1[C]C(=C(C([C])=O)C(=O)O1)[O];309.2298:[C]([C])[C][C]([C]C(=[C]C([C][C][C][C][C][C][C][C][C][C][C])=O)[O])[O];320.1944:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(C1=C([C][C]([C])OC1=O)[O])=O;323.2268:[C]([C])[C][C]1[C]C(=C(C([C][C][C][C][C][C][C][C][C][C])=O)C(=O)O1)[O];339.2398:[C]([C])[C][C]1[C]C(=C(C([C][C][C][C][C][C][C][C][C][C][C])=O)C(=O)O1)[O] 366.277009696 CNP0259422 C22H38O4 57.07:[C4H9]+;69.0707:[C5H10-H]+;71.0857:[C5H11]+;79.0534:[C6H8-H]+;81.0689:[C6H8]+H+;85.1009:[C6H13]+;97.1012:[C7H14-H]+;195.0673:[C10H12O4-H]+;197.0782:[C10H13O4]+;309.2298:[C19H33O3]+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA IUICVFDBFKPGGR 198.19726046451123 57.07_72.4;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;97.1012_159.3;195.0673_75.3;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0259422 0.9668930302967385
0.919007569464872 InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24) 448.0;796.0;696.0;896.0;796.0;448.0;896.0;1256.0;796.0;348.0;796.0;960.0;1056.0;1160.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]=[C][C][C][C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C][C]C([C][C])=[C];123.1165:[C]([C])[C]([C]=[C])[C][C][C][C];191.1796:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;309.2298:[C]([C])[C]([C])[C]C([C][C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O];320.1944:[C]([C])C([C][C][C]=[C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1;323.2268:[C]([C])C([C][C][C]=[C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1;339.2398:[C]([C])[C]([C]=[C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1 366.277009696 CNP0398571 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;191.1796:[C14H23]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA HGRUNRAUYWALHI 196.71915793852156 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 17 45 1401 1401_CNP0398571 0.9626167569892771
0.9055846547424902 InChI=1S/C22H38O4/c1-5-6-7-8-10-14-19(3)17-22(25)26-20(4)15-12-9-11-13-18(2)16-21(23)24/h13,17,20H,5-12,14-16H2,1-4H3,(H,23,24) 348.0;696.0;696.0;348.0;896.0;696.0;448.0;348.0;896.0;696.0;696.0;696.0;796.0;1191.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])=C([C])[C];69.0707:[C]([C])C([C])=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C]=C([C])[C];81.0689:[C]([C])[C]=C([C])[C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C][C])[C]=C([C])[C];95.086:[C]([C][C])[C]=C([C])[C];97.1012:[C]([C])[C][C]C([C])=[C];109.0996:[C]([C][C][C])[C]=C([C])[C];123.1165:[C]([C])[C][C][C][C]C([C])=[C];309.2298:[C]([C])[C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C][C][O];320.1944:[C]([C])[C][C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=[C][C]C(=O)[O];323.2268:[C]([C])[C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C]C(=O)[O];339.2398:[C]([C])[C][C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C]C(=O)[O] 366.277009696 CNP0151869 C22H38O4 57.07:[C4H9]+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H13]+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H12]+H+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;309.2298:[C19H31O3+H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA GUGWWNGSTOHWGD 193.8459014289967 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0151869 0.9657352666996525
0.8920199047371316 InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3 448.0;796.0;696.0;896.0;1160.0;796.0;448.0;896.0;1160.0;796.0;348.0;696.0;696.0;808.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];79.0534:[C]([C])[C]([C]=[C])[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]([C]=[C][C])[C];95.086:[C]([C])[C][C]=C([C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C]([C]=[C])[C]=[C][C];123.1165:[C]([C])[C]([C]=[C][C])[C]=[C][C];191.1796:[C]([C])[C]=[C][C]([C][C])[C]=C([C])[C][C][C][C];309.2298:[C]([C])[C]([C])[C]=C([C])[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O];320.1944:[C]([C])[C]1[C]C([C][C])([C]C([C])=[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];323.2268:[C]([C])[C]1[C]C([C][C])([C]C([C])=[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];339.2398:[C]([C])[C]([C]=[C])[C]=C([C])[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 366.277009696 CNP0180068 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;191.1796:[C14H24-H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA SRXLLJDSYPTQNE 190.94228421477237 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 17 45 1401 1401_CNP0180068 0.948121293926771
0.8897173898629672 InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3 696.0;1044.0;796.0;696.0;1504.0;1404.0;460.0;696.0;1044.0;1044.0;1144.0;796.0;1144.0;696.0;908.0;348.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C]=[C])[C];69.0707:[C]([C])([C])[C][C];71.0857:[C]([C])([C])[C][C];79.0534:C(=[C])([C])[C][C][C];81.0689:C(=[C])([C])[C][C][C];85.1009:[C]([C])[C][C]([C])[C];93.0693:[C]1[C]C(=[C])[C][C][C]1;95.086:[C]([C][C]=[C])[C][C][C];97.1012:[C]([C][C]=[C])[C][C][C];109.0996:[C]([C][C]=[C])[C][C]([C])[C];123.1165:[C]1[C]C(=[C])[C][C][C]1[C][C];309.2298:[C]([C])O[C]([C])C([C])([C][C]1[C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]O1)[O];320.1944:[C]1[C]C(=[C])[C]2[C]3[C]C([C])([C]([C][C]C([C])([C]([C]2[C]1[C][C])O3)[O])[O])[O];323.2268:[C]([C])O[C]1[C][C]C([C])([C]2[C]3[C][C][C]C(=[C])[C]3[C]([C]C1([C])[O])O2)[O];339.2398:[C]1[C]C(=[C])[C]2[C]3[C]C([C])([C]([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])[O])[O] 366.277009696 CNP0283029 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H8-H]+;81.0689:[C6H8]+H+;85.1009:[C6H12]+H+;93.0693:[C7H9]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H14-H]+;123.1165:[C9H13+H]+H+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA USQVENVWDCVTMS 190.44941690634496 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0283029 0.9424622696763058
0.8620989296347796 InChI=1S/C22H38O4/c1-4-5-12-15-20(23)18(2)19(3)21(24)16-13-10-8-6-7-9-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26) 348.0;896.0;696.0;348.0;896.0;448.0;696.0;896.0;696.0;896.0;896.0;1191.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];81.0689:[C]([C])[C][C][C][C];85.1009:[C][C][C][C][C][C];95.086:[C]([C][C])[C][C][C][C];97.1012:[C]([C][C])[C][C][C][C];109.0996:[C]([C][C][C])[C][C][C][C];123.1165:[C]([C][C][C][C])[C][C][C][C];309.2298:[C]([C][C][C][C][C]C(C([C])=C([C])[C][C][C])=O)[C][C][C][C]C(=O)[O];320.1944:[C]([C][C][C][C][C]C(C([C])=[C]C([C][C][C])=O)=O)[C][C][C][C]C(=O)[O];323.2268:[C]([C][C][C][C][C]C(C([C])=C([C])C([C][C])=O)=O)[C][C][C][C]C(=O)[O];339.2398:[C]([C][C][C][C][C]C(C([C])=C([C])C([C][C][C])=O)=O)[C][C][C][C]C(=O)[O] 366.277009696 CNP0318489 C22H38O4 57.07:[C4H9]+;67.0549:[C5H9-2H]+;69.0707:[C5H9]+;71.0857:[C5H11]+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H13]+;109.0996:[C8H15-2H]+;123.1165:[C9H17-2H]+;309.2298:[C19H31O3+H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA MKFXSITYYDXRME 184.53751757040015 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0318489 0.9523978935561631
0.8600405814812531 InChI=1S/C22H38O4/c1-6-11-12-18(7-2)15-19(8-3)16-22(26,10-5)17-21(25,9-4)14-13-20(23)24/h11-14,16,18,25-26H,6-10,15,17H2,1-5H3,(H,23,24) 448.0;796.0;696.0;896.0;796.0;448.0;896.0;796.0;348.0;796.0;960.0;1160.0;1172.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C][C]C([C][C])=[C];123.1165:[C]([C])[C]([C]=[C])[C][C][C][C];197.0782:[C]([C])C([C])([C]C([C])([C]=[C]C(=O)[O])[O])[O];309.2298:[C]([C])[C]([C])[C]C([C][C])=[C]C([C][C])([C]C([C][C])([C]=[C][C]=O)[O])[O];320.1944:[C]([C])C([C][C][C]=[C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O];323.2268:[C]([C])C([C][C][C]=[C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O];339.2398:[C]([C])[C]([C]=[C])[C]C([C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O] 366.277009696 CNP0120784 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H30O3+2H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA LSVMTGUPGAJFCN 184.09691563309315 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0120784 0.939100995317093
0.8516804391570085 InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3 348.0;808.0;708.0;348.0;1256.0;1056.0;448.0;348.0;1256.0;1056.0;796.0;1068.0;1244.0;348.0;808.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C]=[C][C])[C];69.0707:[C]([C]=[C][C])[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C]=[C])[C][C][C];81.0689:[C]([C]=[C])[C][C][C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C]=[C])[C][C][C][C];95.086:[C]([C]=[C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];109.0996:[C]([C]=[C][C])[C][C][C][C];195.0673:[C]([C]=[C][C]O[C]=O)[C][C]OC([C][C])=O;197.0782:[C]1[C]=[C][C]OC([C][C][C]([C]1)O[C]=O)=O;309.2298:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C][C])[C][C][C]=O;323.2268:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C]=[C][C]OC([C][C]1)=O;339.2398:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C]=[C][C]OC([C][C]1)=O 366.277009696 CNP0422692 C22H38O4 57.07:[C4H9]+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H13]+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H14-H]+;109.0996:[C8H13]+;195.0673:[C10H13O4-2H]+;197.0782:[C10H13O4]+;309.2298:[C19H34O3-H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA WHOHJKFQKCSVPQ 182.3073763377539 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;195.0673_75.3;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0422692 0.9335921647534168
0.8430565695427377 InChI=1S/C22H38O4/c1-6-25-21(5)13-15-22(17(2)3)14-12-20(4,24)11-7-8-18(16-23)9-10-19(21)26-22/h8,12,14,17,19,23-24H,6-7,9-11,13,15-16H2,1-5H3 1156.0;1044.0;1244.0;1504.0;1156.0;1044.0;460.0;1504.0;1156.0;1056.0;1156.0;1404.0;696.0;908.0;348.0 2 57.07:[C][C][C][C];67.0549:[C]([C][C])=[C][C];69.0707:[C]([C][C])=[C][C];71.0857:[C]([C])([C])[C][C];79.0534:[C]([C])[C]([C])[C]=[C];81.0689:[C]([C][C])=[C][C][C];85.1009:[C]([C])[C][C]([C])[C];93.0693:[C]([C][C])=C([C][C])[C];95.086:[C](=[C])[C]([C])[C]([C])[C];97.1012:[C](=[C])[C]([C])[C]([C])[C];109.0996:[C](=[C])[C]([C][C])[C]([C])[C];309.2298:[C]([C])OC1([C])[C][C]C([C]=[C])([C]([C])[C])O[C]1[C][C]C(=[C][C])[C][O];320.1944:[C]=1[C][C]C([C])([C]=[C]C2([C][C]C([C])([C]([C][C]C1[C][O])O2)[O])[C][C])[O];323.2268:[C]([C])OC1([C])[C][C][C]2[C]=[C]C([C])([C][C][C]=C([C][C][C]1O2)[C][O])[O];339.2398:[C]=1[C][C]C([C])([C]=[C]C2([C][C]C([C])([C]([C][C]C1[C][O])O2)[O])[C]([C])[C])[O] 366.277009696 CNP0430473 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H6+2H]+H+;71.0857:[C5H9+H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H13]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA JSGGKVVSVXAZPO 180.46138461248572 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0430473 0.9261425307201256
0.8286939645064236 InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3 448.0;708.0;696.0;896.0;448.0;908.0;708.0;808.0;348.0;896.0;972.0;696.0 2 57.07:[C]([C])=[C][C];67.0549:[C]([C])=C([C])[C];69.0707:[C]([C])[C]=[C][C];71.0857:[C]([C])[C]=[C][C];93.0693:[C]([C])=C([C])[C][C][C];95.086:[C]([C])=C([C])[C][C][C];97.1012:[C]([C])=C([C])[C][C][C];109.0996:[C]([C])=C([C])[C][C]([C])[C];309.2298:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C][C])[O])[O])[O];320.1944:C([C])(=[C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O];323.2268:C([C])(=[C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O];339.2398:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O] 366.277009696 CNP0073959 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H12]+H+;309.2298:[C19H33O3]+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA DNIXQXLXMAQDFP 177.3869816778152 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 12 45 1401 1401_CNP0073959 0.9240667492727823
0.7965405599176174 InChI=1S/C22H38O4/c1-15-8-9-18-20(3,4)11-7-12-21(18,5)17(15)10-13-22(6,25)19(24)14-26-16(2)23/h17-19,24-25H,1,7-14H2,2-6H3 696.0;1044.0;796.0;696.0;1244.0;1044.0;696.0;696.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1244.0;348.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C][C]C(=[C])[C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];79.0534:[C][C]C(=[C])[C][C];81.0689:[C][C]C(=[C])[C][C];85.1009:[C]([C][C])[C]([C])[C];93.0693:[C][C]C(=[C])[C][C][C];95.086:[C][C]C(=[C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];105.0701:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0996:[C]([C][C]=[C])[C][C]([C])[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];147.1161:[C]1[C]C(=[C])[C]C([C])([C][C][C])[C]1;191.1796:[C]1[C]C(=[C])[C]C2([C])[C][C][C]C([C])([C])[C]12;197.0782:[C]([C][C][C]=[C])C([C])([C]([C]O[C]=O)[O])[O];309.2298:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][O])[O])[O])C2([C])[C][C][C][C]([C])[C]12;323.2268:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)[O])[O])C([C])([C][C][C])[C]1;339.2398:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)[O])[O])[C]([C])[C]1C([C])([C])[C] 366.277009696 CNP0198975 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H12]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H13]+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;147.1161:[C11H17-2H]+;191.1796:[C14H23]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA CFSZSDBIPUGVFP 170.50434992838396 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 19 45 1401 1401_CNP0198975 0.9019871687505548
0.7059599970408447 InChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3 696.0;1244.0;796.0;696.0;1492.0;696.0;696.0;1492.0;1044.0;1044.0;796.0;808.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2)C1([C])[C];197.0782:[C]1[C][C][C]([C])OC1([C])[C]([C]O[C]=O)[O];309.2298:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C]C([C])([C]([C][O])[O])O3)[C]1[C];323.2268:[C][C][C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]([C]OC([C])=O)[O])O2;339.2398:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C]C([C])([C]([C]OC([C])=O)[O])OC12[C] 366.277009696 CNP0338315 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA WUALPRBWJZSIGL 151.1150297021188 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0338315 0.8471805508740786
0.6990140357416851 InChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3 448.0;796.0;348.0;448.0;1056.0;1044.0;448.0;696.0;708.0;808.0;1044.0;708.0;808.0;908.0;708.0;712.0 2 57.07:C([C])([C])=[C];67.0549:[C][C]C([C])=[C];69.0707:[C]([C])=C([C])[C];71.0857:[C]([C])=C([C])[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C]([C]C([C])=[C])[C];85.1009:[C]([C][C])=C([C])[C];93.0693:[C]1[C]C([C])=[C][C][C]1;95.086:[C]1[C]C([C])=[C][C][C]1;97.1012:[C]([C])[C][C]([C])[C][C];109.0996:[C]([C][C][C][C])=C([C])[C];123.1165:[C]1[C]C([C])=[C][C][C]1[C][C];147.1161:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C];309.2298:[C]([C][C]C([C])([C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1[O])[O])[O])=[C][C];323.2268:[C][C][C]C([C])([C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1[O])OC([C])=O)[O];339.2398:[C]([C][C]C([C])([C]([C][C][C]([C])[C][C]([C]=[C][C])[O])OC([C])=O)[O])=C([C])[C] 366.277009696 CNP0308523 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H9]+;71.0857:[C5H9+H]+H+;79.0534:[C6H7]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H9]+;95.086:[C7H9+H]+H+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H13+H]+H+;147.1161:[C11H17-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA APHIXPILELNTEX 149.62820445361743 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;147.1161_69.5;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0308523 0.8659904238658529
0.6978329243318563 InChI=1S/C22H38O4/c1-15-8-9-16-19(2,3)10-7-11-20(16,4)22(15)13-12-21(26-22)14-17(23-5)25-18(21)24-6/h15-18H,7-14H2,1-6H3 696.0;1244.0;796.0;696.0;696.0;696.0;1492.0;1044.0;1044.0;796.0;808.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C][C][C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]([C])[C]C2([C])[C][C][C]C([C])([C])[C]12;197.0782:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2298:[C]1[C][C]([C])C2([C][C][C]([C](O[C])[O])O2)C3([C])[C][C][C]C([C])([C])[C]13;323.2268:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C]2[C][C]C3([C][C](O[C])O[C]3O[C])O2;339.2398:[C]1[C][C]([C])C2([C][C]C3([C][C](O[C])O[C]3O[C])O2)[C]([C])[C]1C([C])([C])[C] 366.277009696 CNP0418436 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA DDLXKCMOPRPBNK 149.375380375021 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0418436 0.8393392516307107
0.6973466789127536 InChI=1S/C22H38O4/c1-15(23)26-13-18(24)20(4)11-7-17-21(5)10-6-9-19(2,3)16(21)8-12-22(17,25)14-20/h16-18,24-25H,6-14H2,1-5H3 696.0;1244.0;796.0;696.0;1492.0;696.0;696.0;1492.0;1392.0;1044.0;796.0;1056.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C][C][C]C([C])([C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]([C][C][C][C]2[C])C1([C])[C];197.0782:[C]1[C][C][C]([C]C1([C])[C]([C]O[C]=O)[O])[O];309.2298:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C])([C][C][C]23)[C]([C][O])[O])[O])[C]1[C];323.2268:[C][C][C]C1([C])[C][C][C]C2([C]C([C])([C][C][C]12)[C]([C]OC([C])=O)[O])[O];339.2398:[C]1[C][C]2[C]([C])[C]([C][C]C2([C]C1([C])[C]([C]OC([C])=O)[O])[O])C([C])([C])[C] 366.277009696 CNP0282571 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H22]+H+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA LSBVIKMCNDZFDF 149.2712965866219 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0282571 0.8433274558201168
0.6962691167687153 InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20-21(26-20)22(24)25/h17-18,20-21H,2-16H2,1H3,(H,24,25) 348.0;796.0;348.0;448.0;348.0;348.0;796.0;1168.0;348.0 2 57.07:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];85.1009:[C]([C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];197.0782:[C]([C])[C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O;309.2298:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C][C]C(=O)[O])=O;323.2268:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O;339.2398:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O 366.277009696 CNP0112325 C22H38O4 57.07:[C4H9]+;69.0707:[C5H10-H]+;71.0857:[C5H11]+;85.1009:[C6H13]+;97.1012:[C7H14-H]+;197.0782:[C10H13O4]+;309.2298:[C19H31O3+H]+H+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA LOPUOQXRVYARTM 149.04063785796194 57.07_72.4;69.0707_78.2;71.0857_79.6;85.1009_159.3;97.1012_159.3;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 9 45 1401 1401_CNP0112325 0.8573256753172525
0.6947245533690507 InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24) 696.0;1044.0;796.0;696.0;1244.0;1044.0;696.0;1144.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;796.0;1056.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:C(=[C])([C])[C][C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];79.0534:[C][C]C(=[C])[C][C];81.0689:[C][C]C(=[C])[C][C];85.1009:[C]([C][C]([C])[C])[C];93.0693:[C]([C])[C]C(=[C])[C][C];95.086:[C]([C])[C]C(=[C])[C][C];97.1012:[C]([C])[C]C(=[C])[C][C];105.0701:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0996:[C]([C][C][C])[C]C(=[C])[C];123.1165:[C]([C][C][C])[C]C(=[C])[C][C];147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;191.1796:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C][C]([C])[C]12;309.2298:[C]([C][C]([C])[C][C](O[C])O[C])[C]C1([C])[C][C][C]C([C])([C]1[C])[C]=O;323.2268:[C]([C][C]([C])[C][C](O[C])O[C])[C]1C(=[C])[C][C][C]([C]1[C])[C]([C])C(=O)[O];339.2398:[C]([C][C]([C])[C][C](O[C])O[C])[C]1C(=[C])[C][C][C](C1([C])[C])[C]([C])C(=O)[O] 366.277009696 CNP0122458 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H15]+;147.1161:[C11H17-2H]+;191.1796:[C14H21+H]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA ZLHIOIIUQWUZEK 148.71001467110224 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 18 45 1401 1401_CNP0122458 0.8517600054107972
0.6578332617728428 InChI=1S/C22H38O4/c1-15-17(9-8-16(10-13-23)20(24)26-6)22(4)12-7-11-21(2,3)19(22)14-18(15)25-5/h16,18-19,23H,7-14H2,1-6H3 696.0;1044.0;796.0;696.0;1592.0;696.0;696.0;1856.0;1044.0;1044.0;796.0;808.0;696.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C]=[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])C([C])([C])[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C][C])C([C])([C])[C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]=C([C])[C][C][C]2C1([C])[C];309.2298:[C]([C][C]([C][C][O])C(=O)O[C])C(=[C][C])C1([C])[C][C][C]C([C])([C])[C]1;323.2268:[C]([C][C]([C][C][O])C(=O)O[C])C1=C([C])[C]([C][C]C1([C])[C][C][C])O[C];339.2398:[C]([C][C]([C][C][O])C(=O)O[C])C1=C([C])[C]([C][C](C([C])([C])[C])[C]1[C])O[C] 366.277009696 CNP0311242 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H21+H]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA UXSQCQDABWBTLB 140.81320940072098 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0311242 0.8443503886664341
0.6574719781992437 InChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3 448.0;696.0;612.0;896.0;1056.0;348.0;696.0;896.0;808.0;708.0;1156.0;1256.0;1056.0;708.0;808.0;796.0 2 57.07:C(=[C])([C])[C];67.0549:[C]([C]=[C])[C]=[C];69.0707:[C]([C])C(=[C])[C];71.0857:[C]([C])C(=[C])[C];79.0534:[C]([C]=[C][C])[C]=[C];81.0689:[C]([C]=[C])C(=[C])[C];85.1009:[C]([C])([C])C(=[C])[C];93.0693:[C]([C]=[C][C])C(=[C])[C];95.086:[C]([C]=[C][C])C(=[C])[C];97.1012:[C][C]=[C][C][C]([C])[C];105.0701:[C]([C]=[C][C][C][C])[C]=[C];109.0996:[C]([C])C(=[C])[C][C]([C])[C];123.1165:[C]([C]=[C][C][C][C])C(=[C])[C];309.2298:[C][C]=[C][C]1[C]([C])[C]C([C])([C]C(=[C])[C]([C])[C][C]([C][C]([C])[O])[O])O1;323.2268:[C]([C]=[C][C]O[C]([C])[C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])C(=[C])[C];339.2398:[C]([C]=[C][C]OC([C])([C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])[C])C(=[C])[C] 366.277009696 CNP0423097 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H7]+;81.0689:[C6H9]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H11+H]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H14]+H+;309.2298:[C19H31O3+H]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA SYQIFDIGMSUBBN 140.73587445513743 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0423097 0.8382452763642454
0.6462603070901596 InChI=1S/C22H38O4/c23-16-10-13-21(22(25)26)12-9-7-5-3-1-2-4-6-8-11-19-14-15-20(17-19)18-24/h7,9,17,19,21,23-24H,1-6,8,10-16,18H2,(H,25,26) 696.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;896.0;796.0;796.0;896.0;708.0;448.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]1[C][C]([C])[C]=[C]1;81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C])[C]1[C][C][C]=[C]1;95.086:[C][C][C][C][C]=[C][C];97.1012:[C][C][C][C][C]=[C][C];105.0701:[C]([C])[C][C]1[C][C][C]=[C]1;109.0996:[C]([C])[C][C]1[C][C][C]=[C]1;123.1165:[C]([C])[C][C][C]1[C][C][C]=[C]1;147.1161:[C]([C])[C][C][C][C][C]1[C][C][C]=[C]1;191.1796:[C]([C][C][C])[C][C][C][C][C]1[C][C]C(=[C]1)[C];309.2298:[C]([C][C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C]1[C][C]C(=[C]1)[C][O];339.2398:[C]([C][C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C][C]=[C][C][O] 366.277009696 CNP0410481 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H10]+H+;79.0534:[C6H7]+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;93.0693:[C7H9]+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H11+H]+H+;123.1165:[C9H13+H]+H+;147.1161:[C11H17-2H]+;191.1796:[C14H23]+;309.2298:[C19H31O3+H]+H+;339.2398:[C20H34O4]+H+ UHFFFAOYSA UBGUJVICJUKELH 138.33594808570942 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;309.2298_62.3;339.2398_88.3 17 45 1401 1401_CNP0410481 0.8430978722532901
0.6295024212160364 InChI=1S/C22H38O4/c1-16(10-14-26-17(2)24)7-8-19-21(4)12-6-11-20(3,15-23)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3 896.0;796.0;696.0;896.0;1244.0;808.0;696.0;908.0;1256.0;1056.0;1156.0;1044.0;1044.0;696.0;796.0 2 57.07:C([C])([C])=[C];67.0549:[C][C]C([C])=[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];81.0689:[C][C]C([C])=[C][C];85.1009:[C][C]C([C])=[C][C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]([C])[C]1[C];309.2298:[C]([C]C([C])=[C][C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C][O])[C]1[C];323.2268:[C]([C]C([C])=[C][C]OC([C])=O)[C]1[C]([C])[C]([C][C]C1([C])[O])[C]([C])[C][O];339.2398:[C]([C]C([C])=[C][C]OC([C])=O)[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C][O] 366.277009696 CNP0225015 C22H38O4 57.07:[C4H6+2H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA SUHBMXFJOWKXEV 134.74882072406328 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0225015 0.8332576132717503
0.6293656408334538 InChI=1S/C22H38O4/c1-16(10-14-23)7-8-19-21(4)12-6-11-20(3,15-26-17(2)24)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3 1060.0;708.0;696.0;896.0;908.0;708.0;696.0;1156.0;1156.0;1056.0;1256.0;1044.0;1044.0;696.0;796.0 2 57.07:[C][C][C][C];67.0549:[C][C]=C([C])[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];85.1009:[C]([C][C])[C]([C])[C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]([C])[C]1[C];309.2298:[C]([C]C([C])=[C][C][O])[C]C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1[C];323.2268:[C]([C]C([C])=[C][C][O])[C]1[C]([C])[C]([C][C]C1([C])[O])[C]([C])[C]OC([C])=O;339.2398:[C]([C]C([C])=[C][C][O])[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C]OC([C])=O 366.277009696 CNP0161527 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H13]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA OWZUBMHBAHWVRJ 134.71954205152764 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0161527 0.8368273517943111
0.6247013334100258 InChI=1S/C22H38O4/c1-15(11-14-23)7-8-18-21(5)12-10-19(26-16(2)24)20(3,4)17(21)9-13-22(18,6)25/h11,17-19,23,25H,7-10,12-14H2,1-6H3 1060.0;708.0;696.0;896.0;908.0;708.0;696.0;1156.0;1156.0;1056.0;1256.0;1492.0;1056.0;696.0;796.0 2 57.07:[C][C][C][C];67.0549:[C][C]=C([C])[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];85.1009:[C][C][C][C]([C])[C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C][C][C]([C]([C])[C])[C][C];123.1165:[C]1[C][C]C([C])([C])[C][C]1[C];309.2298:[C]([C]C([C])=[C][C][O])[C]C1([C])[C][C][C](C([C])([C])[C]1[C])OC([C])=O;323.2268:[C]([C]C([C])=[C][C][O])[C]1C([C])([C][C][C]OC([C])=O)[C][C][C]C1([C])[O];339.2398:[C]([C]C([C])=[C][C][O])[C](C1([C])[C][C][C](C([C])([C])[C]1)OC([C])=O)[C]([C])[O] 366.277009696 CNP0147890 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA CLXJESZSIVHFGY 133.7211186879013 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0147890 0.8345692237655968
0.6232222501105171 InChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3 448.0;696.0;348.0;448.0;808.0;708.0;896.0;1072.0;972.0;1172.0;708.0;708.0;708.0;712.0 2 57.07:C([C])([C])=[C];67.0549:[C]([C])C([C])=[C];69.0707:[C][C]=C([C])[C];71.0857:[C][C]=C([C])[C];79.0534:[C]([C]=C([C])[C])[C];81.0689:[C]([C])C([C])=[C][C];93.0693:[C]([C][C])C([C])=[C][C];95.086:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0996:[C]([C]=C([C])[C])[C][C][C];123.1165:[C]([C]=C([C])[C])[C][C]([C])[C];309.2298:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C]=[C][C])[O])[C][O])C([C])=[C][C][O];323.2268:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C])[O])[C]OC([C])=O)C([C])=[C][C][O];339.2398:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C]=[C])[O])[C]OC([C])=O)C([C])=[C][C][O] 366.277009696 CNP0143324 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H9]+;71.0857:[C5H9+H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H13]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA JZVYLXIIJTXKCL 133.40451191460815 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0143324 0.8282051501540574
0.6207516596083245 InChI=1S/C22H38O4/c1-16-13-22(17(2)26)19(7-5-6-10-20(22,3)4)21(16,15-25)11-8-18(14-24)9-12-23/h9,16,19,23-25H,5-8,10-15H2,1-4H3 696.0;1244.0;796.0;696.0;1244.0;696.0;696.0;796.0;1592.0;1044.0;1539.0;696.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C][C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C][C])[C][C][C];85.1009:[C]([C])[C][C]([C])[C];97.1012:[C]([C][C])[C][C]([C])[C];109.0996:[C]([C][C][C])[C][C]([C])[C];123.1165:[C]1[C][C][C][C]C([C])([C])[C]1;191.1796:[C]1[C][C][C]C([C][C][C])([C][C])C([C])([C])[C]1;309.2298:[C]1[C][C][C]2C([C][C]C(=[C][C][O])[C][O])([C][O])[C][C][C]2C([C])([C])[C]1;323.2268:[C]([C]C(=[C][C][O])[C][O])C1([C][O])[C]([C])[C]C(C([C])=O)([C]1[C])[C]([C])[C];339.2398:[C]([C])C([C])([C])C1([C][C]([C])C([C][C]C(=[C][C][O])[C][O])([C][O])[C]1)C([C])=O 366.277009696 CNP0094361 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;97.1012:[C7H14-H]+;109.0996:[C8H15-2H]+;123.1165:[C9H15]+;191.1796:[C14H24-H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA WISUTYKMYIPDLH 132.875666996078 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0094361 0.8280716244401134
0.6064307673445886 InChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3 696.0;1056.0;796.0;696.0;1256.0;1056.0;896.0;696.0;1256.0;796.0;1056.0;1056.0;1256.0;708.0;1408.0 2 57.07:[C]([C])([C])[C];67.0549:C([C])([C][C])=[C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];79.0534:C([C])([C][C][C])=[C];81.0689:C([C])([C][C][C])=[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])[C]([C])[C][C][C];109.0996:[C]([C])[C][C][C]C([C])=[C];123.1165:[C]([C])([C])[C][C][C]C([C])=[C];191.1796:[C]([C][C][C]([C])[C][C][C]C([C])=[C])[C]([C])[C];309.2298:[C]([C][C][C]([C])[C][C]1[C]C([C])=[C]C(=O)O1)[C][C][C][C]C([C])([C])[O];323.2268:[C]([C][C][C]([C])[C][C]([C])OC([C])=O)[C][C][C][C]C([C])([C])OC([C])=O;339.2398:[C]([C][C][C][C][C]1[C]C([C])=[C]C(=O)O1)[C][C][C][C]C([C])([C])OC([C])=O 366.277009696 CNP0290053 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H14-H]+;109.0996:[C8H13]+;123.1165:[C9H15]+;191.1796:[C14H25-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA SKZOHFSPGLBGJP 129.81019293399726 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0290053 0.8187921017578849
0.5723433984841988 InChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3 1256.0;1492.0;1392.0;1492.0;1492.0;696.0;1592.0;1492.0;1392.0;1056.0;1056.0;696.0;1044.0 2 57.07:[C][C][C][C];67.0549:[C][C][C][C][C];69.0707:[C][C][C][C][C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])([C])[C]([C])[C];85.1009:[C]([C])([C])[C]([C])[C];95.086:[C]([C])[C]([C])[C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.0996:[C]1[C][C][C][C]([C])[C]1[C];123.1165:[C]1[C][C][C]C([C])([C])[C]1[C];309.2298:[C]1[C][C]2[C]3[C][C]C([C]([C])[O])(C3([C])[C][C]([C]2C([C])([C])[C]1[C])[O])[O];323.2268:[C]1[C][C]2[C]3[C][C]C([C][O])(C3([C])[C][C]([C]2[C]([C])C1([C])[C][C][O])[O])[O];339.2398:[C]1[C][C]2[C]3[C][C]C([C]([C])[O])(C3([C])[C][C]([C]2[C]([C])C1([C])[C][C][O])[O])[O] 366.277009696 CNP0381827 C22H38O4 57.07:[C4H6+2H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H9+H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H31O4]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA ARRLRKWOVJPODD 122.5135843734603 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0381827 0.779727650321229
0.5553400375845493 InChI=1S/C22H38O4/c1-15(13-20(24)26-6)7-9-17-16(14-25-5)8-10-18-21(2,3)19(23)11-12-22(17,18)4/h8,15,17-19,23H,7,9-14H2,1-6H3 696.0;1156.0;1520.0;796.0;696.0;1156.0;696.0;1144.0;696.0;796.0;1056.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C]([C])[C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];81.0689:[C][C][C][C]([C])[C];85.1009:[C]([C][C]([C])[C])[C];123.1165:[C]1[C][C]C([C])([C])[C][C]1[C];147.1161:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];309.2298:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]([C]([C])[C])[C]1[C])[C]O[C];323.2268:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]C1([C])[C][C][C][O])[C]O[C];339.2398:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C](C([C])([C])[C][O])[C]1[C])[C]O[C] 366.277009696 CNP0166452 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H11+H]+H+;123.1165:[C9H14]+H+;147.1161:[C11H17-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA STFTTZAROIHWSM 118.87391159007775 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;123.1165_131.8;147.1161_69.5;309.2298_62.3;323.2268_72.4;339.2398_88.3 11 45 1401 1401_CNP0166452 0.7958222307670849
0.4971660271572928 InChI=1S/C22H38O4/c23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-21-22(25)20-24/h9,11,17,19,22-25H,1-8,10,12,14,16,18,20-21H2 696.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;796.0;696.0;708.0;796.0;796.0;808.0;708.0;696.0;448.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C]=[C]C#[C];81.0689:[C]([C])[C][C][C]=[C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C])[C][C]=[C]C#[C];95.086:[C][C][C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C][C];105.0701:[C]([C])[C]=[C]C#C[C]=[C];109.0996:[C]([C][C][C][C][C]=[C])[C];123.1165:[C]([C][C][C][C][C]=[C])[C][C];131.0839:[C]([C])[C][C][C]=[C]C#C[C]=[C];147.1161:[C][C][C][C][C][C]=[C]C#C[C]=[C];191.1796:[C]([C][C][C][C][C]=[C]C#[C])[C][C][C][C][C];309.2298:[C]([C][C][C][C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O])[C][C][C][C][C] 366.277009696 CNP0429237 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H10]+H+;79.0534:[C6H6]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;93.0693:[C7H8]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;105.0701:[C8H8]+H+;109.0996:[C8H14-H]+;123.1165:[C9H16-H]+;131.0839:[C10H12-H]+;147.1161:[C11H14]+H+;191.1796:[C14H22]+H+;309.2298:[C19H31O3+H]+H+ UHFFFAOYSA GQNYHDQHDLGAMC 106.4214109520032 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;131.0839_76.7;147.1161_69.5;191.1796_66.6;309.2298_62.3 17 45 1401 1401_CNP0429237 0.7666929232866568
0.4959318392306909 InChI=1S/C22H38O4/c1-15(2)8-7-9-22(26)19(6)11-16(3)10-17(4)18(5)12-20(24)13-21(25)14-23/h7,9-10,18-26H,1,4,8,11-14H2,2-3,5-6H3 448.0;696.0;612.0;896.0;796.0;348.0;896.0;896.0;708.0;696.0;896.0;696.0;696.0;808.0 2 57.07:C(=[C])([C])[C];67.0549:[C]([C]=[C])[C]=[C];69.0707:[C]([C])C(=[C])[C];71.0857:[C](=[C])[C]([C])[C];79.0534:C([C])(=[C][C]=[C])[C];81.0689:[C]([C]=[C])C(=[C])[C];85.1009:C([C])(=[C])[C][C][C];93.0693:[C]([C]=[C][C])C(=[C])[C];95.086:[C]([C])=[C]C(=[C])[C][C];97.1012:[C]([C])=[C]C(=[C])[C][C];109.0996:[C]([C])=[C]C(=[C])[C]([C])[C];123.1165:C([C])(=[C]C(=[C])[C]([C])[C])[C];309.2298:[C][C]=[C][C]([C]([C])[C]C([C])=[C]C(=[C])[C]([C])[C][C]([C][C]([C])[O])[O])[O];339.2398:[C]([C]=[C][C]([C]([C])[C][C]=[C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])[O])[C]=[C] 366.277009696 CNP0428574 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H8]+H+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H31O3+H]+H+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA DZALAFQCFRQMCW 106.15722552227884 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;339.2398_88.3 14 45 1401 1401_CNP0428574 0.7666785671999349
1.0 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3 348.0;808.0;796.0;1072.0;708.0;1056.0;708.0;796.0;696.0;908.0;448.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])([C][C][O])[O];113.0599:[C]=[C][C]([C][C][C][O])[O];225.072:[C]1=[C][C]([C]([C][C]([C][C]([C][C])[O])[O])OC1=O)[O];302.1441:[C]1=[C][C]([C]([C][C]([C][C]([C][C]([C][C]([C])[O])[O])[O])[O])OC1=O)[O];399.276:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]1[C]([C]=[C]C(=O)O1)[O])[O])[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][C]([C])[O])[O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])[O])[O])[O])[O])[O];447.3797:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])[O])[O])[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]OC([C]=[C])=O)[O])[O])[O])[O];474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])O[C]=O)[O])[O])[O])[O] 500.371304004 CNP0293883 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H8O2-H]+;113.0599:[C6H9O2]+;225.072:[C11H15O5-2H]+;302.1441:[C14H23O7-H]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H51O5+H]+H+;446.3758:[C25H50O6]+;447.3797:[C25H50O6]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H50O7]+ UHFFFAOYSA CVJWXRNBYKUGQI 556.9440757585303 71.0859_266.4;87.0447_299.7;113.0599_233.1;225.072_260.8;302.1441_327.5;399.276_283.1;445.3726_999.0;446.3758_338.6;447.3797_249.8;469.3506_299.7;474.364_272.0 11 26 1402 1402_CNP0293883 1.0
0.998954494043718 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-12-15-18-22-19-16-13-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1244.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];225.1111:[C]1[C][C][C][C]C(=O)O[C][C]O[C]O[C][C][C]1;297.235:[C]([C])[C][C][C][C][C][C][C]([C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C][C][C]1[C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0123262 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;225.1111:[C12H19O4-2H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA BBLCAGBOMSPACR 556.3617874100088 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;225.1111_610.5;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 14 26 1402 1402_CNP0123262 0.9818176612790291
0.9548082941403726 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-12-15-18-22-19-16-13-10-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];297.235:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C][C]1[C][C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C][C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0124633 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA AROGNMGIFRZTHK 531.7748229065887 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 13 26 1402 1402_CNP0124633 0.9537322067251971
0.9548082941403726 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-9-12-15-18-22-19-16-13-10-8-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];297.235:[C]([C])[C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C]1[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0265697 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA BMXOGZXPEJQXNB 531.7748229065887 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 13 26 1402 1402_CNP0265697 0.9537322067251971
0.8606600209472954 InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3 348.0;808.0;696.0;1651.0;1256.0;808.0;796.0;1244.0;908.0;796.0;448.0 2 71.0859:[C]([C])[C][C][C];87.0447:C([C])(=O)O[C][C];113.0599:[C]1[C][C]([C])OC([C]1)=O;225.072:C([C])(=O)O[C]([C][C])[C][C]1[C][C]([C]C(=O)O1)[O];301.142:[C]([C])[C]([C][C]([C][C]([C][C]1[C][C]([C]C(=O)O1)[O])O[C]=O)[O])[O];302.1441:C([C])(=O)O[C]([C][C]([C][C]([C])[O])[O])[C][C]1[C][C]([C]C(=O)O1)[O];399.276:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]1[C][C]([C]C(=O)O1)[O])[O])[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][O])[O])O[C][C])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][O])[O])OC([C])=O)[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C])OC([C])=O)OC([C])=O)[O])[O];474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]OC([C][C][O])=O)OC([C])=O)[O])[O] 500.3713040039999 CNP0317223 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;113.0599:[C6H7O2+H]+H+;225.072:[C11H15O5-2H]+;301.142:[C14H22O7-H]+;302.1441:[C14H23O7-H]+;399.276:[C22H40O6-H]+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H47O6+2H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H47O7+2H]+H+ UHFFFAOYSA RDGZXVIPYWJQBR 479.3394999088088 71.0859_266.4;87.0447_299.7;113.0599_233.1;225.072_260.8;301.142_555.0;302.1441_327.5;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 11 26 1402 1402_CNP0317223 0.8934339031937583
0.7142394563404506 InChI=1S/C35H48O2/c1-24(2)25(3)14-15-27(5)32-20-21-33-28(13-10-22-35(32,33)6)17-18-30-23-31(19-16-26(30)4)37-34(36)29-11-8-7-9-12-29/h7-9,11-12,14-15,17-18,24-25,27,31-33H,4,10,13,16,19-23H2,1-3,5-6H3 348.0;1144.0;1172.0;1044.0;1144.0;960.0;808.0;708.0;1455.0;1191.0;1091.0;1555.0;696.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[C]1[C]C(=[C])[C][C][C]1;95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C]([C][C]=[C])[C]O[C]=O;135.1161:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;297.235:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])[O])[C][C];325.2674:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])[O])[C]([C])[C]=[C];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C(=[C])C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C])[C]2;409.351:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])O[C])[C]([C])[C]=[C][C]([C])[C]([C])[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C(=[C])C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C]=[C][C]([C])[C][C])[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C]=[C][C]([C])[C]([C])[C])[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C])[C][C]=[C][C]=C2[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C]=[C][C]([C])[C]([C])[C] 500.365430776 CNP0196002 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H9-2H]+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H46O2]+ UHFFFAOYSA KMLGUJAUQXJXMS 397.7914338818074 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0196002 0.8355585533120944
0.702503902469525 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-11,17,23,25,27-28,30H,3,12-16,18-22H2,1-2,4-6H3 448.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;808.0;1291.0;1191.0;1091.0;1555.0;796.0 2 71.0859:[C]([C])([C])[C]=[C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]([C][C]=[C])[C]([C])[C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C]=1[C][C]([C]([C])[C])C([C])([C])[C]1;297.235:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C]C4([C])[C]([C][C]=C4C13)[C][C])[O];325.2674:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C])C5([C])[C][C]C43)[C]2;409.351:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C][C]C(=[C])[C][C])C5([C])[C][C]C43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C][C][C][C]([C])[C])C5([C])[C][C]C43)[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]C([C])([C][C]2)C=3[C][C]C4([C])[C]([C][C]=C4[C]3)[C]([C])[C][C]C(=[C])[C]([C])[C] 500.365430776 CNP0149716 C35H48O2 71.0859:[C5H9+H]+H+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H34O-H]+;399.276:[C29H37O-2H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA HPXYMZWUYXLHHA 391.2553866776503 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0149716 0.8314535863850816
0.7004512833882555 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-15,23-25,28,30-32H,16-22H2,1-6H3 348.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;708.0;1455.0;1191.0;1091.0;1639.0;796.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];297.235:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C])[O];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]5[C][C][C]([C]([C])[C])C5([C])[C][C][C]43)[C]2;409.351:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]5[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C5([C])[C][C][C]43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]([C])C([C])([C][C][C]43)[C][C]([C])[C]=[C][C]([C])[C]([C])[C])[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C]C2=[C][C]=C3[C]4[C][C][C]([C]([C])[C]=[C][C]([C])[C]([C])[C])C4([C])[C][C][C]3[C]2[C] 500.365430776 CNP0117726 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA KTEAPQRLLFTRGZ 390.1121926405483 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0117726 0.8291629097994512
0.7004512833882555 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-14,23-25,28,30-31H,15-22H2,1-6H3 348.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;708.0;1455.0;1191.0;1091.0;1639.0;796.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];297.235:[C]1[C]=C2[C][C]([C][C]C2([C])C=3[C][C]C4([C])[C]([C][C][C]4C13)[C][C])[O];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]C=4[C]5[C][C][C]([C]([C])[C])C5([C])[C][C]C43)[C]2;409.351:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]C=4[C]5[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C5([C])[C][C]C43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C([C])(C(=[C])[C]2)C=3[C][C]C4([C])[C]([C][C][C]4[C]3)[C]([C])[C]=[C][C]([C])[C]([C])[C];474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C]C2=[C][C]C=3[C]4[C][C][C]([C]([C])[C]=[C][C]([C])[C]([C])[C])C4([C])[C][C]C3[C]2[C] 500.365430776 CNP0258177 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA SWRIWWOVDKDHCO 390.1121926405483 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0258177 0.8334786013154414
0.5740675734512871 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-13,15,25,27-28,30-32H,14,16-22H2,1-6H3 448.0;1191.0;1144.0;1203.0;348.0;2020.0;796.0;1091.0;1639.0;796.0;808.0 2 71.0859:C([C])([C])=[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]=[C]C([C])=C([C])[C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C]C([C])=C([C])[C])[C]([C])[C];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];409.351:[C](=[C]C([C])=C([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C][C]([C]([C])[C]=[C]C([C])=[C][C])C5([C])[C][C][C]43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C([C])([C][C]2)[C]3[C][C]C4([C])[C]([C][C][C]4C3=[C])[C]([C])[C]=[C]C([C])=C([C])[C];474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C][C]=C3[C]4[C][C][C]([C]([C])[C]=[C]C([C])=C([C])[C])C4([C])[C][C][C]3[C]2[C] 500.365430776 CNP0320339 C35H48O2 71.0859:[C5H9+H]+H+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H16-H]+;325.2674:[C23H34O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA IXJKLTNBNXPJHP 319.7235341187693 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;325.2674_299.7;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 11 26 1402 1402_CNP0320339 0.7511541994042841
1.0 InChI=1S/C29H52O4/c1-17(2)19(10-13-30)7-6-18(3)23-16-26(33)27-21-15-25(32)24-14-20(31)8-11-28(24,4)22(21)9-12-29(23,27)5/h17-27,30-33H,6-16H2,1-5H3 448.0;696.0;1056.0;908.0;1044.0;348.0 2 94.0664:[C]1[C][C][C][C][C]1[C];95.0852:[C][C][C]([C])[C]([C])[C];165.1271:[C]1[C][C][C]([C])[C]2[C]([C][C]C12[C])[O];433.3651:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C]([C])[C];434.3695:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C]([C])[C];435.3732:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][C][O])[C]([C])[C] 464.386560144 CNP0300073 C29H52O4 94.0664:[C7H9]+H+;95.0852:[C7H13-2H]+;165.1271:[C11H17O]+;433.3651:[C28H48O3]+H+;434.3695:[C28H48O3+H]+H+;435.3732:[C28H50O3]+H+ UHFFFAOYSA BKDLTBPGTMXGMR 370.33190794806126 94.0664_77.3;95.0852_101.5;165.1271_64.5;433.3651_999.0;434.3695_273.9;435.3732_79.0 6 21 1918 1918_CNP0300073 1.0
0.8040499010460955 InChI=1S/C29H52O4/c1-16(8-9-17(2)27(3,4)5)19-10-11-20-18-14-22(30)24-26(33)25(32)23(31)15-29(24,7)21(18)12-13-28(19,20)6/h16-26,30-33H,8-15H2,1-7H3 696.0;696.0;1144.0;1044.0;1492.0;1044.0;1044.0;796.0;796.0 2 94.0664:[C]1[C][C]C([C])([C])[C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;133.0861:[C]([C][C][C])([C]([C][O])[O])[O];135.1162:[C]1[C][C]C2([C])[C][C][C][C][C]12;219.2146:[C]([C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C][C];227.1309:[C]1[C][C]([C]2[C]([C]([C]([C]C2([C])[C]1[C])[O])[O])[O])[O];433.3651:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C];434.3695:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C];435.3732:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C] 464.38656014399993 CNP0432134 C29H52O4 94.0664:[C7H11-H]+;95.0852:[C7H11]+;133.0861:[C6H11O3+H]+H+;135.1162:[C10H15]+;219.2146:[C16H27]+;227.1309:[C12H20O4-H]+;433.3651:[C28H50O3-H]+;434.3695:[C28H50O3]+;435.3732:[C28H50O3]+H+ UHFFFAOYSA NVQPWUVLWFUODC 297.7653339398504 94.0664_77.3;95.0852_101.5;133.0861_72.5;135.1162_82.2;219.2146_66.1;227.1309_66.1;433.3651_999.0;434.3695_273.9;435.3732_79.0 9 21 1918 1918_CNP0432134 0.954070377898915
0.7835079081362201 InChI=1S/C29H52O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-33H,8-15H2,1-7H3 696.0;696.0;908.0;808.0;1044.0;1056.0;1144.0;796.0 2 94.0664:[C]([C])([C])C([C])([C])[C];95.0852:[C]([C])([C])C([C])([C])[C];135.1162:[C]1[C][C]C2([C])[C][C][C][C][C]12;165.1271:[C]1[C][C]2[C][C][C]([C]C2([C])[C][C]1)[O];219.2146:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;433.3651:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O];434.3695:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O];435.3732:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O] 464.38656014399993 CNP0017819 C29H52O4 94.0664:[C7H12-2H]+;95.0852:[C7H12-H]+;135.1162:[C10H15]+;165.1271:[C11H16O]+H+;219.2146:[C16H25+H]+H+;433.3651:[C28H50O3-H]+;434.3695:[C28H50O3]+;435.3732:[C28H50O3]+H+ UHFFFAOYSA WQVLVSDCDNJTIU 290.15797851248067 94.0664_77.3;95.0852_101.5;135.1162_82.2;165.1271_64.5;219.2146_66.1;433.3651_999.0;434.3695_273.9;435.3732_79.0 8 21 1918 1918_CNP0017819 0.9403820787341737
1.0 InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3 348.0;796.0;1044.0;1144.0;908.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][C][C][C]=[C][O];166.0895:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];206.0571:[C]([C])[C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];251.1295:[C]([C])[C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 462.37091008 CNP0107063 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H15O2-H]+;206.0571:[C11H12O4-2H]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA VQOOTGXXVONQEH 251.66681050594397 85.1007_235.1;111.083_287.9;166.0895_246.8;206.0571_252.7;251.1295_258.6;386.2964_387.8;433.3655_505.4 7 19 1930 1930_CNP0107063 0.7028848784617671
0.9761920275558634 InChI=1S/C29H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(32-2)24-27(30)28(25)29(31)33-3/h23-24,30H,4-22H2,1-3H3 348.0;920.0;1572.0;796.0;908.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][c][c][c]O[C];166.0895:[C]([C])[C]c1[c]c([c]c([c]1)[O])O[C];206.0571:[C]([C])[C]c1[c]c([c]c(c1C(=O)O[C])[O])[O];251.1295:[C]([C])[C][C][C]c1[c]c([c]c(c1C(=O)O[C])[O])O[C];386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)O[C])[O];433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c][c]c1C(=O)O[C])[O] 462.37091008 CNP0075630 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H12O2+H]+H+;206.0571:[C11H12O4-2H]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H46O3+2H]+H+ UHFFFAOYSA QSKCHEKGVVGVPN 245.6751340163147 85.1007_235.1;111.083_287.9;166.0895_246.8;206.0571_252.7;251.1295_258.6;386.2964_387.8;433.3655_505.4 7 19 1930 1930_CNP0075630 0.5894623489018685
0.9355730012317924 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1044.0;1044.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C])C1([C])[C][C][C]O1;166.0895:[C]1[C][C]([C])O[C]1C(C([C])=[C][C])=O;251.1295:[C]1[C]C([C])([C])OC12C(C([C])=C([C])C(C2([C])[O])=O)=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C2(C(C([C])=C([C])C([C]2[C])=O)=O)O1;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C(C(C([C])=[C][C])=O)([C]([C])[O])O1)[C]([C])[C] 462.37091007999993 CNP0325139 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA XSELOQGXDYVVCH 235.45267321547877 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0325139 0.6655105427684346
0.9355730012317924 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1044.0;1044.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C])C1([C])[C][C][C]O1;166.0895:[C]1[C][C]([C])O[C]1C(C([C])=[C][C])=O;251.1295:[C]1[C]C([C])([C])OC12C(C([C])=C([C])C2(C([C])=O)[O])=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C2(C(C([C])=C([C])[C]2C([C])=O)=O)O1;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)[O])O1)[C]([C])[C] 462.37091008 CNP0373307 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA NFNYYDIZCJKCQK 235.45267321547877 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0373307 0.6535453799079596
0.926811231819443 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(32)26(31)23(5)24(6)29(28,33-27)25(7)30/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1256.0;1551.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C][C][C]([C])[O])[C][C];166.0895:C1([C])=C([C])[C]([C][C])C([C])(C1=O)[O];251.1295:[C]1[C]C([C])([C])OC2(C([C])=C([C])C(C12[O])=O)C([C])=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C]2C(C([C])=C([C])C2(C([C])=O)O1)=O;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)O1)[O])[C]([C])[C] 462.37091007999993 CNP0168977 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H12O2+H]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA XJXVHMRPDRDXEA 233.24762665308424 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0168977 0.6450637999478585
0.926811231819443 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(32)26(31)24(6)23(5)25(30)28(29,8)33-27/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1256.0;1551.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C][C][C]([C])[O])[C][C];166.0895:C1([C])=C([C])C(C([C])([C]([C])[C]1)[O])=O;251.1295:[C]1[C]C([C])([C])OC2([C])C(C([C])=C([C])C(C12[O])=O)=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C]2C(C([C])=C([C])C(C2([C])O1)=O)=O;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C(C(C([C])=[C][C])=O)([C]([C])O1)[O])[C]([C])[C] 462.37091008 CNP0279765 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H12O2+H]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA JZABJHMRFZWEEO 233.24762665308424 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0279765 0.6570735505816747
0.8869292051318493 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;1056.0;1592.0;1244.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]([C][C](C1([C])[C][C][C])[O])[O];251.1295:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])[O])[O])O[C]=O;386.2964:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])OC([C])=O;433.3655:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])OC([C])=O)[C]([C])[C] 462.37091007999993 CNP0253769 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H16O2-2H]+;251.1295:[C14H21O4-2H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA ZAEXAXAPTAFPCD 223.21064420010455 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0253769 0.7389955574375696
0.8869292051318493 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31)29(32)17-21(33-20(4)30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;1056.0;1592.0;1244.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];251.1295:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])O[C]=O)[O])[O];386.2964:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O)[O];433.3655:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C][C]([C][C]3[O])OC([C])=O)[C]([C])[C] 462.37091007999993 CNP0254833 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;251.1295:[C14H21O4-2H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VOKRVQWGBJYQCH 223.21064420010455 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0254833 0.7426472451878884
0.8351380609737382 InChI=1S/C29H50O4/c1-25(2)21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-33-29(32)26-22-20-23-27(30)28(26)31/h20,22-23,25,30-31H,3-19,21,24H2,1-2H3 348.0;1191.0;1572.0;348.0;808.0 2 85.1007:[C]([C])[C][C]([C])[C];166.0895:[C]([C])[C][C][C][C]OC([c][c][c])=O;251.1295:[C]([C])[C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;386.2964:[C]([C][C][C][C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O)[C][C][C][C][C][C][C];433.3655:[C]([C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C][C][C] 462.37091007999993 CNP0313514 C29H50O4 85.1007:[C6H13]+;166.0895:[C10H14O2]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA XHAJOICBJURAOT 210.17653213737924 85.1007_235.1;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0313514 0.6099839229496574
0.8351380609737382 InChI=1S/C29H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-29(32)26-23-22-24-27(30)28(26)31/h22-24,30-31H,2-21,25H2,1H3 348.0;1191.0;1572.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];166.0895:[C]([C])[C][C][C][C]OC([c][c][c])=O;251.1295:[C]([C])[C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 462.37091007999993 CNP0328282 C29H50O4 85.1007:[C6H13]+;166.0895:[C10H14O2]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA ZYHQORYZNVHDNT 210.17653213737924 85.1007_235.1;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0328282 0.6099839229496574
0.8139011017417175 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;796.0;1056.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C][C][C]([C]OC([C])=O)[C]1[C];386.2964:[C]([C])[C]([C])[C]1[C][C]C2([C]3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O)[O];433.3655:[C]([C][C][C]([C])[C]1[C][C]C2([C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])OC([C])=O)[O])[C]([C])[C] 462.37091007999993 CNP0165872 C29H50O4 85.1007:[C6H13]+;111.083:[C7H12O-H]+;166.0895:[C10H14O2]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LGXBJXQQHGNJEP 204.8318943426118 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0165872 0.7106813845495868
0.8071702817820958 InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3 448.0;696.0;1056.0;1144.0;808.0 2 85.1007:[C](=[C])C([C])([C])[C];111.083:[C]1[C][C][C]([C][C]1[C])[O];166.0895:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])[O];386.2964:[C]1[C][C]2[C][C][C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C]([C]=[C])[O])[O])[O];433.3655:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])C([C])([C])[C])[O])[O] 462.37091007999993 CNP0360065 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H10O]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LCHQVKGTAJHVHI 203.13797035128408 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0360065 0.9248971834435252
0.7926459974443487 InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3 696.0;808.0;1592.0;808.0;896.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]([C]=C([C])[C][C][O])=[C];166.0895:[C]([C][C])[C]1[C]([C]C(=[C])[C][C]1[O])[O];386.2964:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C]([C]3)[O])[O];433.3655:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C([C])[C][C]([C][C][C][C][O])[O] 462.37091007999993 CNP0150807 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H8O+2H]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA OETBDAZRINTQAP 199.48269003712184 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0150807 0.7999382997075594
0.7903809247962796 InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3 696.0;1160.0;796.0;1144.0;896.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2[C]([C][C][C][C]12)[O])[O];386.2964:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]([C][C]([C]34)[O])[C]([C])[C]=[C][C][C])C12[C])[O])[O];433.3655:[C]([C])C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]2[C][C]([C]1[C])[O])[O])[C]([C])[C]=C([C])[C]([C])[C]([C])[C][O] 462.37091007999993 CNP0252723 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA GEUZMMXOSWUBAU 198.91264642821804 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0252723 1.0
0.7861520320086135 InChI=1S/C29H50O4/c1-25(2)21-13-17-29(7)22(27(21,5)15-14-23(25)31)10-8-19-18(12-16-28(19,29)6)20(30)9-11-24(32)26(3,4)33/h18-19,21-24,31-33H,8-17H2,1-7H3 696.0;1256.0;1144.0;1144.0;896.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]1[C][C]([C][C]1[C])[C]=O;166.0895:[C]([C]C([C]1[C][C][C]([C])[C]1)=O)[C][O];386.2964:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])C([C][C][C][O])=O;433.3655:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]13)C([C][C][C](C([C])([C])[O])[O])=O 462.37091007999993 CNP0128810 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LZXKXOYBMPNALZ 197.8483744683745 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0128810 0.7784270729395603
0.785364885790739 InChI=1S/C29H50O4/c1-24(2)19-12-14-26(5)20(18(19)8-11-22(24)30)9-10-21-27(26,6)16-17-29(21,32)28(7)15-13-23(33-28)25(3,4)31/h18-23,30-32H,8-17H2,1-7H3 696.0;1256.0;1044.0;1256.0;896.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C])[C]([C])[C]1[O];166.0895:[C]1[C][C]([C]([C])[C])OC1([C])[C]([C])[O];386.2964:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C]3[C][C]C2([C])C4([C])[C][C]C([C]14)(C5([C])[C][C][C]O5)[O])[O];433.3655:[C]1[C][C]2[C]([C][C])[C]([C][C]C2([C])C3([C])[C][C]C([C]13)(C4([C])[C][C][C](C([C])([C])[O])O4)[O])[C]([C])[C] 462.37091007999993 CNP0075409 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA UBPJPQXVJDASSJ 197.65027589032024 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0075409 0.7333825599127025
0.7666277678155745 InChI=1S/C29H50O4/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-26(32)29(33-6)16-21(31)11-14-28(29,17-30)25(22)12-13-27(23,24)5/h18,20-26,30-32H,3,7-17H2,1-2,4-6H3 448.0;696.0;1492.0;796.0 2 85.1007:[C]([C])([C])C(=[C])[C];111.083:[C][C][C][C]([C][C])[C][O];386.2964:[C]([C][C]=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])O[C])[O];433.3655:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])O[C])[O] 462.37091008 CNP0311375 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA SQYCEWLSBTZIBV 192.934765171437 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0311375 0.8690515464736889
0.7099814455449154 InChI=1S/C29H50O4/c1-25(2)12-8-9-20(33-25)17-10-14-28(6)23(17)18(30)15-21-27(5)13-11-22(32)26(3,4)24(27)19(31)16-29(21,28)7/h17-24,30-32H,8-16H2,1-7H3 696.0;708.0;1044.0;1268.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]1[C][C][C]([C])O[C]1[C];386.2964:[C]([C])[C]([C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C](C([C])([C])[C]4[C]([C]C32[C])[O])[O])[O];433.3655:[C]1[C][C]C([C])([C])O[C]1[C]2[C][C]C([C])([C]2)C3([C])[C][C]([C]4C([C])([C])[C]([C][C]C4([C])[C]3[C])[O])[O] 462.37091007999993 CNP0147055 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VIXIMKLMEZTTTC 178.67876591868838 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0147055 0.7207762001463682
0.7002118390784875 InChI=1S/C29H50O4/c1-20(12-9-16-28(7,32)17-11-15-27(5,6)31)13-10-18-29(8)19-14-24-23(4)25(30)21(2)22(3)26(24)33-29/h20,30-32H,9-19H2,1-8H3 1168.0;696.0;1224.0;808.0;896.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:c([C])([c][C])c([c][C])[O];166.0895:c1([C])c([C])c(c([C])c([C])c1[O])[O];386.2964:[C]([C][C]C([C])([C][C][C])[O])[C][C][C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O];433.3655:[C]([C][C]C([C])([C][C][C]C([C])([C])[O])[O])[C][C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O] 462.37091007999993 CNP0018343 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H10O]+H+;166.0895:[C10H12O2+H]+H+;386.2964:[C25H40O3-2H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA YHNAVOZOZMSWJG 176.22008021938422 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0018343 0.49783150828463296
0.6970904168745836 InChI=1S/C25H46N6O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-22(21-16-14-18-31(21)25(28)30-20)23(32)33-19-13-12-17-29-24(26)27/h20H,2-19H2,1H3,(H2,28,30)(H4,26,27,29) 348.0;1015.0;917.0;908.0;1001.0;853.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]1[C][C]N([C]1)C(=[N])[N];166.0895:[C]1[C][C]N2C1=C([C][N]C2=[N])[C]=O;251.1295:[C]([C][C][N]C(=[N])[N])[C]OC(C=1[C][N]C(=[N])[N][C]1)=O;288.1356:[C]([C][C][N][C]=[N])[C]OC(C=1[C]([C])[N]C(=[N])N2[C][C][C]C12)=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 462.368224712 CNP0427567 C25H46N6O2 85.1007:[C6H13]+;111.083:[C5H8N3]+H+;166.0895:[C8H9N3O+2H]+H+;251.1295:[C10H15N6O2]+;288.1356:[C14H20N5O2-2H]+;433.3655:[C25H43N4O2+H]+H+ UHFFFAOYSA BNADJDRUXPUHRQ 175.43452184908531 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;288.1356_329.1;433.3655_505.4 6 19 1930 1930_CNP0427567 0.553688927970545
0.644615321645873 InChI=1S/C29H50O4/c1-25(2)24-33-29(32)28(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-20-22-27(30)23-21-26/h20-23,25,28,30-31H,3-19,24H2,1-2H3 1191.0;696.0;1672.0;920.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][c][c][c][c][O];386.2964:[C]([C][C][C][C][C][C][C][C][C][C](C(=O)[O])[O])[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;433.3655:[C]([C][C][C][C][C][C][C][C][C][C]([C]O[C][C][C])[O])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)[O] 462.37091007999993 CNP0255940 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;386.2964:[C25H40O3-2H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA ZJXPRPNQMHPANP 162.22828200188002 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0255940 0.5229063264599628
0.6428072393610159 InChI=1S/C32H47NO/c1-23-11-17-32-24(2)19-29(14-6-7-15-29)31(20-27(23)32)22-33-21-30(33)16-12-25(9-8-18-34)26(30)10-4-5-13-28(31,32)3/h24-26,34H,6-22H2,1-3H3/p+1 1213.0;1256.0;1449.0;896.0 2 85.1007:[C]([C][C])[C][C][C];111.083:[C]([C][C][O])[C][C][C][C];386.2964:C1#C[C][C]2[C][C][C]C32[C][N+]3[C]C45[C]C6=[C][C][C]C6([C]([C])[C]C74[C][C][C][C]7)C5([C])[C]1;433.3655:C1#C[C][C]2[C]([C][C][C])[C][C][C]2[N+][C]C34[C]C5=C([C])[C][C]C5([C]([C])[C]C63[C][C][C][C]6)C4([C])[C]1 462.37304157609 CNP0288174 C32H48NO+ 85.1007:[C6H10+2H]+H+;111.083:[C7H12O-H]+;386.2964:[C28H38N-2H]+;433.3655:[C31H44N+2H]+H+ UHFFFAOYSA RIOJFLRCACMDKA 161.77324770011774 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0288174 0.5022801958995833
0.5931513923371329 InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-22,25-26,30-33H,7-16H2,1-6H3 348.0;696.0;1156.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]=C([C]([C])[C]1[C])[C]([C][O])[O];251.1295:[C][C]C1=C([C])[C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0110912 C29H50O4 85.1007:[C6H13]+;111.083:[C7H9O+H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA RUOSDHPCPPLUNG 149.27651905664604 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0110912 0.8691078353510279
0.5931513923371329 InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-21,23,25-26,30-33H,7-16H2,1-6H3 348.0;696.0;1156.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]C(=C([C])[C]1[C])[C]([C][O])[O];251.1295:[C][C][C]1C(=[C])[C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0179336 C29H50O4 85.1007:[C6H13]+;111.083:[C7H9O+H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA WAIIBUOXMTZGPV 149.27651905664604 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0179336 0.8989302788886488
0.5923688477805736 InChI=1S/C29H50O4/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-24-16-25(31)29(33)17-21(30)12-13-27(29,6)28(24,32)15-14-26(22,23)5/h16,18-23,25,30-33H,7-15,17H2,1-6H3 348.0;696.0;1256.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]([C])[C]([C])C(=[C][C][O])[C]1[O];251.1295:[C]1[C][C]([C]C2([C]([C]=C([C])C([C][C])(C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0409507 C29H50O4 85.1007:[C6H13]+;111.083:[C7H8O+2H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA NGBGJSVEUDBLJL 149.07957856401796 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0409507 0.8502722816321115
0.529736554518208 InChI=1S/C29H50O4/c1-7-18(17(2)3)10-13-28(5,33)24-9-8-21-26-22(16-25(32)29(21,24)6)27(4)12-11-20(30)14-19(27)15-23(26)31/h17-19,21-26,31-33H,7-16H2,1-6H3 348.0;696.0;696.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C]C([C][C][C]1[C])=O;166.0895:[C]1[C]C([C][C]2[C][C]([C][C][C]12)[O])=O;433.3655:[C]([C])[C]([C][C]C([C])([C]1[C][C][C]2[C][C]([C][C](C21[C])[O])C3([C])[C][C]C([C][C]3[C])=O)[O])[C]([C])[C] 462.37091007999993 CNP0431081 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LHHUKNAQJJPPNM 133.3171090840055 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0431081 0.7248620811612143
0.5281483933848121 InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3 348.0;696.0;796.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2C([C][C][C][C]12)=O)[O];433.3655:[C]([C])[C]([C]([C])[C])[C]([C]([C]([C])[C]1[C][C][C]2[C]3[C]C([C]([C])C([C])([C][C])[C]3[C][C]C12[C])=O)[O])[O] 462.37091007999993 CNP0215762 C29H50O4 85.1007:[C6H13]+;111.083:[C7H12O-H]+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA DYENWMUXSKPFLC 132.91742163699425 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0215762 0.7056474709610656
0.5260932302422264 InChI=1S/C29H50O4/c1-7-18(17(2)3)8-13-29(6,33)26-24(32)16-22-25-21(10-12-28(22,26)5)27(4)11-9-20(30)14-19(27)15-23(25)31/h15,17-18,20-26,30-33H,7-14,16H2,1-6H3 348.0;696.0;960.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)[O])[O];433.3655:[C]([C])[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C([C])([C][C])C([C])=[C][C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0191336 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA QQIRXWCVWAZWTD 132.40020528383033 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0191336 0.8480879311104057
0.524230801346762 InChI=1S/C29H50O4/c1-16(20-12-17(20)2)8-11-28(4,33)24-7-6-21-26-22(15-25(32)29(21,24)5)27(3)10-9-19(30)13-18(27)14-23(26)31/h16-26,30-33H,6-15H2,1-5H3 448.0;696.0;796.0;1144.0 2 85.1007:[C]([C])[C]1[C][C]1[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2[C][C]([C][C][C]12)[O])[O];433.3655:[C]1[C][C]2[C]3[C]([C][C](C2([C])[C]1C([C])([C][C][C]([C])[C]4[C][C]4[C])[O])[O])C([C])([C][C])[C]([C])[C][C]3[O] 462.37091007999993 CNP0432834 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA PQDFMOXERSSBFP 131.9314937439147 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0432834 0.7287753292391005
0.524230801346762 InChI=1S/C29H50O4/c1-17(21-14-18(21)2)8-12-27(4,32)24-10-13-29(33)22-7-6-19-15-20(30)9-11-26(19,3)23(22)16-25(31)28(24,29)5/h17-25,30-33H,6-16H2,1-5H3 448.0;696.0;796.0;1144.0 2 85.1007:[C]([C])[C]1[C][C]1[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]C2([C])[C]([C][C][C]C12[O])[O];433.3655:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C](C3([C])[C]([C][C]C3([C]12)[O])C([C])([C][C][C]([C])[C]4[C][C]4[C])[O])[O] 462.37091007999993 CNP0434733 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA UVUFSNJGSYKCRP 131.9314937439147 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0434733 0.7474474197470463
0.5211974591821872 InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3 448.0;696.0;1056.0;1144.0 2 85.1007:[C]([C])=[C][C]([C])[C];111.083:[C]1[C][C][C]([C][C]1[C])[O];166.0895:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])[O];433.3655:[C]([C])=C([C]([C])[C])[C]([C]([C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C][O])[C]3[C][C]C12[C])[O])[O] 462.37091007999993 CNP0278412 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H10O]+H+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA GQSRIBUSVVSLSQ 131.16810219618296 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0278412 0.8777720323524405
0.5208968572111939 InChI=1S/C29H50O4/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)33-32/h16-19,21-27,30-32H,7-15H2,1-6H3 348.0;696.0;960.0;1392.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C][C][C]1[C][C]([C]=[C]C1([C])[C])O[O];433.3655:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])=[C][C]3O[O])[O])[C]([C])[C] 462.37091007999993 CNP0138059 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H14O2]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA HGBPMYUZRACDBG 131.0924506569113 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0138059 0.6355825310681963
0.5185687286513229 InChI=1S/C29H50O4/c1-17(2)9-8-13-29(7,33)19-11-10-18-24(19)20(30)15-22-27(5)14-12-23(32)26(3,4)25(27)21(31)16-28(18,22)6/h9,18-25,30-33H,8,10-16H2,1-7H3 448.0;696.0;796.0;1592.0 2 85.1007:[C]([C][C])=C([C])[C];111.083:[C]([C][C][C]([C])[O])=[C][C];166.0895:[C]1([C])[C][C]([C][C]C1([C])[C][C][O])[O];433.3655:[C]([C][C]C([C])([C]1[C][C][C]([C]1)C2([C])[C][C]([C]3C([C])([C])[C]([C][C]C3([C])[C]2[C])[O])[O])[O])=C([C])[C] 462.37091007999993 CNP0135963 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA OFFZRQDMDYSGMV 130.50653796780074 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0135963 0.8690696567019011
0.5183362244137086 InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3 348.0;696.0;1244.0;1392.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C][C][C][C]([C])[C]([C])[O];166.0895:[C]([C][C][O])C1([C])[C][C][C]([C]=[C]1)[O];433.3655:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C(=[C][C]3[O])[C][O])[O])[C]([C])[C] 462.37091007999993 CNP0254184 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H14O2]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FWYCPLNBQGHPTR 130.44802436789124 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0254184 0.8253551304498417
0.5179961413278678 InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h16,18-26,30-33H,3,8-15H2,1-2,4-7H3 448.0;696.0;1492.0;1144.0 2 85.1007:[C]([C])([C])C(=[C])[C];111.083:[C][C][C][C]([C])[C][C][O];166.0895:[C]1[C][C]C2([C])[C][C]([C][C]([C]12)[O])[O];433.3655:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C]([C]3C([C])([C])[C]([C][C]C23[O])[C]([C])[C][O])[O] 462.37091007999993 CNP0161193 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA RCNRBDGMWATDJW 130.36243674237065 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0161193 0.8618928536632262
0.5132826575237804 InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-23-28(20,7)26(32)24(31)25-27(6)14-13-22(30)19(5)21(27)12-15-29(23,25)33/h8-9,16-26,30-33H,10-15H2,1-7H3 612.0;696.0;1044.0;1592.0 2 85.1007:[C]([C])([C])[C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C]([C]1[C][O])[O];433.3655:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C]([C]([C]3C([C])([C][C])[C]([C][C]C23[O])[C][C])[O])[O] 462.37091007999993 CNP0428798 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FOGMBFNGZYWDLG 129.17620930702458 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0428798 0.9238014194493106
0.5124030774695678 InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3 696.0;696.0;1044.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]([C])[C]C([C])([C]=[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C]=1[C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C2([C])C1C([C])([C][C]([C])[C]([C])[C]([C])[C])[O])[O])[O] 462.37091007999993 CNP0198849 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FSVRNTKWAJDYID 128.95484820019624 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0198849 0.8308677985765227
0.512381381847908 InChI=1S/C29H50O4/c1-7-28(32,18(2)3)15-10-19(4)22-8-9-23-21-16-25(31)29(33)17-20(30)11-14-27(29,6)24(21)12-13-26(22,23)5/h7,18-25,30-33H,1,8-17H2,2-6H3 696.0;1144.0;796.0;1592.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C](=[C])C([C][C])([C][C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])([C]([C])[C])[O] 462.37091007999993 CNP0435499 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA WSIZSLSBXWNXAY 128.94938813229118 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0435499 0.8742650498146142
0.511399177919304 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h16-17,19-21,23-26,30-33H,8-15H2,1-7H3 696.0;696.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1([C][C][O])[C]([C])[C]([C])[C][C]([C]1)[O];433.3655:[C]1[C]C(=C([C])[C][C]([C])[C]([C])[C]([C])[C])C2([C])[C][C]([C]3[C]([C][C](C([C])(C3([C])[C][C])[O])[O])[C]12)[O] 462.37091007999993 CNP0124041 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA KOEKWXNCVIFWHD 128.702200002313 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0124041 0.9057724012137442
0.511399177919304 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)23-14-24(31)26-21-13-25(32)29(33)15-20(30)8-11-28(29,7)22(21)9-10-27(23,26)6/h16-17,19-22,24-26,30-33H,8-15H2,1-7H3 696.0;696.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C][C])[O])[O])[C]3[C]([C]C(=C([C])[C][C]([C])[C]([C])[C]([C])[C])C13[C])[O] 462.37091007999993 CNP0125787 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VIEKBSSYKKYXRT 128.702200002313 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0125787 0.9058486905833482
0.5088669506453621 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h12,16,18-26,30-33H,8-11,13-15H2,1-7H3 696.0;1060.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1([C][C][O])[C]([C])[C]([C])[C][C]([C]1)[O];433.3655:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C]([C]3[C]([C][C](C([C])(C3([C])[C][C])[O])[O])[C]12)[O] 462.37091007999993 CNP0368152 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA XWBSJQAHXPZQLU 128.06492244080388 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0368152 0.932364963031457
0.4692487621537937 InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28) 348.0;1015.0;1406.0 2 85.1007:[C]([C])[C][C][C][C];251.1295:[C]([C][C][N]C(=[N])[N])[C]OC([C]1[C]([C])N=[C][N][C]1)=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C]2[C]([C]([C])N=[C]N12)C(=O)O[C][C][C][C][N][C]=[N] 462.368224712 CNP0110090 C25H46N6O2 85.1007:[C6H13]+;251.1295:[C11H18N5O2-H]+;433.3655:[C25H43N4O2+H]+H+ UHFFFAOYSA ADTVXWWEQNJMHD 118.09433930510755 85.1007_235.1;251.1295_258.6;433.3655_505.4 3 19 1930 1930_CNP0110090 0.4224849030268174
1.0 InChI=1S/C21H30N2O3/c24-19-8-7-18(26-20(19)21(25)23-11-3-4-12-23)10-14-22-13-9-16-5-1-2-6-17(16)15-22/h1-2,5-6,18-20,24H,3-4,7-15H2/p+1 653.0 2 91.0546:[c]1[c][c][c]c([c]1)[C] 359.23291927209 CNP0025096 C21H31N2O3+ 91.0546:[C7H6]+H+ UHFFFAOYSA ZUFGZIXTZJSHND 15.277774972451455 91.0546_976.3 1 7 910 910_CNP0025096 1.0
0.6701996901513335 InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3/p+1 1530.0 2 91.0546:[c]1[c]c([c][c][c]1)[C] 359.23291927209 CNP0136042 C21H31N2O3+ 91.0546:[C7H4+2H]+H+ UHFFFAOYSA KABNZATUVCFVAM 10.239160052738765 91.0546_976.3 1 7 910 910_CNP0136042 0.8540315406024269
0.6403038854119008 InChI=1S/C19H29N5O2/c25-18(20-14-3-4-14)16-11-23-8-5-13(16)9-15(23)10-24-12-17(21-22-24)19(26)6-1-2-7-19/h12-16,26H,1-11H2,(H,20,25) 1686.0 2 91.0546:[C]1[C][C][C]([C]1)[c][c] 359.232125168 CNP0015354 C19H29N5O2 91.0546:[C7H8-H]+ UHFFFAOYSA BYHDCWATJHIPIB 9.782418675309362 91.0546_976.3 1 7 910 910_CNP0015354 0.8135882673633243
0.0 InChI=1S/C19H29N5O2/c1-13(25)18-12-24(22-21-18)10-16-9-14-7-8-23(16)11-17(14)19(26)20-15-5-3-2-4-6-15/h12,14-17H,2-11H2,1H3,(H,20,26) 2 359.23212516800004 CNP0013435 C19H29N5O2 UHFFFAOYSA ACDKUQQYZNAZDJ 0.0 0 7 910 910_CNP0013435 0.5037917797918364
0.0 InChI=1S/C19H29N5O2/c1-19(2,3)13-24-11-6-8-15(24)18-22-17(23-26-18)14-7-5-9-20-16(14)21-10-12-25-4/h5,7,9,15H,6,8,10-13H2,1-4H3,(H,20,21) 2 359.23212516800004 CNP0015624 C19H29N5O2 UHFFFAOYSA DINDGXRBPOCIQG 0.0 0 7 910 910_CNP0015624 0.5011565990595925
0.0 InChI=1S/C19H29N5O2/c1-19(2,3)13-24-10-5-6-15(24)18-22-17(23-26-18)14-7-8-16(21-12-14)20-9-11-25-4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,20,21) 2 359.23212516800004 CNP0015803 C19H29N5O2 UHFFFAOYSA RYFYKOSJOCDHKW 0.0 0 7 910 910_CNP0015803 0.5011655724166127
0.0 InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3 2 359.23614792800004 CNP0111296 C24H29N3 UHFFFAOYSA APUVABKNTSHIJM 0.0 0 7 910 910_CNP0111296 0.5103054085881336
0.0 InChI=1S/C19H29N5O2/c25-18(7-3-8-22-19(26)16-14-20-9-10-21-16)23-13-15-5-4-12-24-11-2-1-6-17(15)24/h9-10,14-15,17H,1-8,11-13H2,(H,22,26)(H,23,25) 2 359.23212516800004 CNP0159484 C19H29N5O2 UHFFFAOYSA FYFWPPZTYDWABO 0.0 0 7 910 910_CNP0159484 0.5033043109338641
1.0 InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3 896.0;1672.0;696.0;1772.0;1672.0;696.0 2 89.0598:[C]([C])C(=O)O[C];213.1105:C([C])(=O)O[C][C][C][c][c]c([c]O[C])O[C];377.1999:[C]([C])[C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C][C]OC([C])=O;411.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[C]([C][c])[C]OC([C])=O;497.2793:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C]([C]c([c])[c])[C]OC([C])=O;498.2738:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C][C]c3[c]c(c(c([c]3)O[C])O[C])O[C] 684.4237335 CNP0117855 C40H60O9 89.0598:[C4H6O2+2H]+H+;213.1105:[C11H15O4+H]+H+;377.1999:[C21H28O6]+H+;411.3454:[C25H44O4+2H]+H+;497.2793:[C30H42O6-H]+;498.2738:[C29H38O7]+ UHFFFAOYSA VUVQHSGDUUVSJD 202.8354317620158 89.0598_908.2;213.1105_390.5;377.1999_372.4;411.3454_445.0;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0117855 0.8196426491069361
0.9741835893549085 InChI=1S/C40H60O9/c1-9-11-24(3)40(46)25(4)12-10-13-35-36-15-14-31(47-36)20-30(41)18-27(6)32(42)21-33(43)29(8)26(5)16-23(2)17-34(44)38-19-28(7)37(48-38)22-39(45)49-35/h10,12-13,16,27-29,31,33-38,40,43-44,46H,2-3,9,11,14-15,17-22H2,1,4-8H3 1504.0;708.0;1044.0;1144.0;1056.0;1144.0 2 89.0598:[C]([C])([C]([C])[O])[O];213.1105:[C](=[C])[C][C]([C]1[C][C]([C])[C]([C]C(=O)[O])O1)[O];377.1999:[C](=[C])[C]([C]1[C][C][C]([C]C([C])=O)O1)OC([C][C]2[C]([C])[C][C]([C]([C][C]=[C])[O])O2)=O;427.2305:[C]1[C][C]([C]C([C][C]([C])C([C][C][O])=O)=O)O[C]1[C]OC([C][C]2[C]([C])[C][C]([C]([C])[O])O2)=O;497.2793:[C]([C])[C]C(=[C])[C]C([C])=[C][C]=[C][C]([C]1[C][C][C]([C]C([C][C]([C])C([C])=O)=O)O1)OC([C][C]2[C]([C])[C][C]O2)=O;498.2738:[C]([C]=[C][C]([C]1[C][C][C]([C][C]=O)O1)OC([C][C]2[C]([C])[C][C]([C]([C]C(=[C])[C]=[C][C])[O])O2)=O)=C([C])[C]([C]=[C])[O] 684.4237334999999 CNP0430937 C40H60O9 89.0598:[C4H7O2+H]+H+;213.1105:[C11H16O4]+H+;377.1999:[C21H29O6]+;427.2305:[C22H33O8+H]+H+;497.2793:[C30H41O6]+;498.2738:[C29H39O7-H]+ UHFFFAOYSA KXMPJSXMWWSTJP 197.59894896227317 89.0598_908.2;213.1105_390.5;377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0430937 1.0
0.9446227402467324 InChI=1S/C39H55N7O4/c1-11-15-17-26(13-3)37(47)41-27-18-21-31(49-10)29(24-27)34-43-35-32(38(48)50-39(6,7)8)33(40-9)36(46(35)44-34)42-30-20-19-28(23-25(30)5)45(14-4)22-16-12-2/h18-21,23-24,26,48H,11-17,22H2,1-10H3,(H,41,47)/p-1 1060.0;908.0;1325.0;653.0;1784.0;1201.0 2 89.0598:[C]([C])([C])O[C][O];213.1105:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c][c][c][c]1)[O-];377.1999:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2nc3[C]C([C]n3n2)=N[C])O[C])[O-];427.2305:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2nc([C]=C([O])OC([C])([C])[C])nn2)O[C])[O-];497.2793:[C]([C])[C][C]N([C][C])c1[c][c]c(c([C])[c]1)N=C2C(C(c3nc(-c([c])[c][c][c])nn32)=C([O])OC([C])([C])[C])=N[C];498.2738:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2n[c]n([C]=Nc3[c][c]c([c]c3[C])[N][C][C][C][C])n2)O[C])[O-] 684.4242767879101 CNP0326835 C39H54N7O4- 89.0598:[C4H7O2+H]+H+;213.1105:[C14H17NO-2H]+;377.1999:[C21H24N5O2-H]+;427.2305:[C23H31N4O4]+;497.2793:[C29H35N6O2-2H]+;498.2738:[C29H36N6O2-2H]+ UHFFFAOYSA PDGGQNNIHVCVHH 191.60296137016445 89.0598_908.2;213.1105_390.5;377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0326835 0.7592060649253685
0.897227491099594 InChI=1S/C47H56O4/c48-32-35-19-18-33(26-35)10-3-1-2-4-12-36-13-7-8-17-45(46(50)51)47(25-24-40-29-38-14-5-6-15-39(38)30-41(40)31-47)42-16-9-11-34(27-42)28-44(36)37-20-22-43(49)23-21-37/h5-9,11,14-16,20-23,26-27,29-30,33,36,40-41,44-45,48-49H,1-4,10,12-13,17-19,24-25,28,31-32H2,(H,50,51) 796.0;1044.0;896.0;1592.0 2 377.1999:[c]1[c][c]c2=[C][C]3[C][C][C]([C][C]3[C]=c2[c]1)c4[c][c][c]c([c]4)[C][C]c5[c][c]c([c][c]5)[O];427.2305:[c]1[c][c]c2=[C][C]3[C][C][C]([C][C]3[C]=c2[c]1)[C]([C][C]=[C][C][C]([C])[C]c4[c][c]c([c][c]4)[O])C(=O)[O];497.2793:[C]([C])[C][C]1[C][C]=[C][C][C]C2([C][C][C]3[C]=c4[c][c][c][c]c4=[C][C]3[C]2)c5[c][c][c]c([c]5)[C][C]1c6[c][c]c([c][c]6)[O];498.2738:[C]([C][C][C][C]1[C][C]C(=[C]1)[C][O])[C][C][C][C]([C]c2[c][c][c]c([c]2)[C][C]([C][C]=[C])C(=O)[O])c3[c][c]c([c][c]3)[O] 684.4178602719999 CNP0104153 C47H56O4 377.1999:[C28H26O-H]+;427.2305:[C29H31O3]+;497.2793:[C37H39O-2H]+;498.2738:[C33H40O4-2H]+ UHFFFAOYSA LEPHBKDHTWKAGV 181.98952554593632 377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 4 12 1443 1443_CNP0104153 0.7704356692468346
0.8935139111690209 InChI=1S/C34H60N4O10/c1-7-9-11-13-23-17-29(41)35-25(15-21(3)4)31(43)38-28(20-40)34(46)48-24(14-12-10-8-2)18-30(42)36-27(19-39)32(44)37-26(16-22(5)6)33(45)47-23/h21-28,39-40H,7-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,44)(H,38,43) 1521.0;796.0;1001.0;1101.0;808.0 2 89.0598:[C]([C])([C][C][O])[O];213.1105:[C]([C])([C])[C][C](C(=N[C][C][O])[O])N=C([C])[O];427.2305:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C]OC([C]([C][C]([C])[C])N=C([C]([C][O])N=[C][O])[O])=O)[O];497.2793:[C]([C])[C][C][C][C]([C]C(=[N])[O])OC([C]([C][O])N=C([C]([C][C]([C])[C])N=C([C][C]([C][C][C])O[C]=O)[O])[O])=O;498.2738:[C]([C])[C][C][C][C]([C]C(=N[C]([C][C]([C])[C])C(=N[C]([C][O])C(=O)[O])[O])[O])OC([C]([C][C]([C])[C])N=[C][O])=O 684.4309441199999 CNP0355031 C34H60N4O10 89.0598:[C4H6O2+2H]+H+;213.1105:[C10H18N2O3-H]+;427.2305:[C19H31N4O7]+;497.2793:[C24H40N3O8-H]+;498.2738:[C24H41N3O8-H]+ UHFFFAOYSA HZQBTVDHJQJQOP 181.23627995733577 89.0598_908.2;213.1105_390.5;427.2305_372.4;497.2793_408.7;498.2738_708.4 5 12 1443 1443_CNP0355031 0.7738797812135638
0.8371246383795385 InChI=1S/C39H60N2O8/c1-35-13-9-24(48-19-7-18-47-5)21-29(35)30(42)22-28-27(35)10-14-36(2)38(15-16-39(28,36)46)12-6-8-23-20-26-25(11-17-40-4)31(33(43)37(38,3)45)49-32(26)34(44)41-23/h22-27,29,31-34,40-41,43-46H,7-11,13-21H2,1-5H3 360.0;1001.0;1144.0;1044.0;1144.0 2 89.0598:[C]([C][C][O])O[C];213.1105:[C]([C][C]1[C]2[C][C][N][C]([C]2O[C]1[C][O])[O])[N];427.2305:[C]1C#CC2([C][C]C3(C(=[C])[C][C][C]C23[C])[O])C([C])([C]([C]4[C]([C])[C]5[C][C]1[N][C]([C]5O4)[O])[O])[O];497.2793:[C]1C#CC2([C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O])C([C])([C]([C]5[C]([C])[C]6[C][C]1[N][C]([C]6O5)[O])[O])[O];498.2738:[C]1C#CC2([C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O])C([C])([C]([C]5[C]([C])[C]6[C][C]1[N][C]([C]6O5)[O])[O])[O] 684.4349668799999 CNP0087463 C39H60N2O8 89.0598:[C4H9O2]+;213.1105:[C10H17N2O3]+;427.2305:[C25H34NO5-H]+;497.2793:[C29H38NO6]+H+;498.2738:[C29H38NO6+H]+H+ UHFFFAOYSA QAAQTVWUNOZFKT 169.79853746433503 89.0598_908.2;213.1105_390.5;427.2305_372.4;497.2793_408.7;498.2738_708.4 5 12 1443 1443_CNP0087463 0.7660293887927336
0.8137694779969407 InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3 896.0;796.0;708.0;1156.0 2 89.0598:[C]([C])C(=O)O[C];377.1999:[C]([C])C(=O)O[C][C]([C])[C]([C]([C])c1c([C])c(c([C])[c]o1)=O)OC([C][C]([C])[C])=O;497.2793:[C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])c2c([C])c(c([C])[c]o2)=O)OC([C][C])=O)o1)=O;498.2738:[C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C]([C]([C])[c]c([C])c=O)OC([C])=O)OC([C][C])=O)o1)=O 684.4237334999999 CNP0123992 C40H60O9 89.0598:[C4H6O2+2H]+H+;377.1999:[C21H30O6-H]+;497.2793:[C30H40O6]+H+;498.2738:[C29H39O7-H]+ UHFFFAOYSA ZDBVKIXZFFHSNZ 165.06128342425967 89.0598_908.2;377.1999_372.4;497.2793_408.7;498.2738_708.4 4 12 1443 1443_CNP0123992 0.7123301543137152
0.4460037122373788 InChI=1S/C40H60O9/c1-11-22(3)33(46)48-31-32(49-34(47)23(4)12-2)40(21-42)25(19-35(31,5)6)24-13-14-27-36(7)17-16-28(43)37(8,20-41)26(36)15-18-38(27,9)39(24,10)29(44)30(40)45/h11-13,20,25-32,42-45H,14-19,21H2,1-10H3 1492.0;1144.0;1056.0;1144.0 2 89.0598:[C]([C]([C][C])[O])[O];213.1105:[C]([C])=C([C])C(=O)O[C][C]([C]([C])[C])O[C]=O;377.1999:[C]([C])=C([C])C(=O)O[C]1[C](C([C])([C][C]C1([C])[C])[C]([C][O])[O])OC(C([C])=[C][C])=O;497.2793:[C]([C])=C([C])C(=O)O[C]1[C]([C]2[C]([C]C1([C])[C])C3=[C][C][C]C([C])([C][C])C3([C])[C]([C]2[O])[O])OC(C([C])=[C][C])=O 684.4237335 CNP0317276 C40H60O9 89.0598:[C4H7O2+H]+H+;213.1105:[C11H15O4+H]+H+;377.1999:[C21H29O6]+;497.2793:[C30H42O6-H]+ UHFFFAOYSA OLKRGRMMYICKFG 90.46535553913058 89.0598_908.2;213.1105_390.5;377.1999_372.4;497.2793_408.7 4 12 1443 1443_CNP0317276 0.8047404258967645
1.0 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3 696.0;696.0;612.0;696.0;896.0;348.0;808.0;448.0;348.0;448.0;696.0;1191.0;348.0;796.0;696.0;612.0;808.0;708.0;1191.0;348.0;448.0;796.0;348.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C]=[C][C][C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C]=[C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C]=[C][C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C]=[C][C][C]=[C][C][C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C];183.1738:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=O;333.2485:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0216489 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H11+H]+H+;107.0858:[C8H10]+H+;109.101:[C8H13]+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H15]+;137.1325:[C10H15+H]+H+;161.1325:[C12H18-H]+;163.1462:[C12H19]+;183.1738:[C12H20O+2H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA IKBDZTUBAQMHJD 478.67039308185537 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0216489 0.9723779394560457
0.9999673357846924 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3 696.0;696.0;612.0;696.0;908.0;348.0;808.0;448.0;348.0;448.0;696.0;1191.0;348.0;796.0;696.0;612.0;808.0;708.0;1191.0;348.0;448.0;796.0;348.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C]=[C][C][C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C]=[C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C]=[C][C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C]=[C][C][C]=[C][C][C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C];183.1738:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=O;333.2485:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0124467 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H11+H]+H+;107.0858:[C8H10]+H+;109.101:[C8H13]+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H15]+;137.1325:[C10H15+H]+H+;161.1325:[C12H18-H]+;163.1462:[C12H19]+;183.1738:[C12H20O+2H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA SLRKCKOWXHZSDR 478.6547576890744 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0124467 0.9749502734378189
0.9858781640139402 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3 696.0;696.0;696.0;696.0;908.0;696.0;796.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;796.0;696.0;908.0;796.0;348.0;796.0;896.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C][C][C][O])=O;95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])C([C][C]([C][O])[O])=O;135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C];183.1738:[C]([C])=[C][C][C][C][C][C][C][C]C([C])=O;209.1158:[C]([C])[C][C][C][C][C]C([C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]([C][O])O[C][C])=O 380.29265976 CNP0185908 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H10O3+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZAIRPZJGPNIHRZ 471.9106882993706 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0185908 0.9752568712341614
0.9837987131552952 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;808.0;348.0;348.0;448.0;696.0;1191.0;696.0;796.0;696.0;696.0;972.0;1072.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0009484 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA LERKRWCYZNDWFH 470.9153167394686 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0009484 0.9647667301871308
0.9837660489399876 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;808.0;348.0;348.0;448.0;696.0;1191.0;696.0;796.0;696.0;696.0;972.0;1072.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0001931 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA FHCHFKIVIFQBSC 470.89968134668766 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0001931 0.9673390641689043
0.9834020462452312 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;972.0;348.0;348.0;448.0;796.0;1191.0;696.0;1160.0;796.0;696.0;708.0;908.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C](=[C])[C][C]=[C][C][C][C][C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])=[C][C][C][C][C][C]=O;127.1119:[C]([C])=[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C](=[C])[C][C]=[C][C][C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=[C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=[C];209.1158:[C]([C])[C][C]=[C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0324584 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H9O]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZXOFEGZEHIJYKL 470.72544403370574 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0324584 0.9349806897106081
0.9769801412471408 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;708.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;708.0;908.0;1191.0;796.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;127.1119:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];163.1462:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];209.1158:[C]([C])[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0268751 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZYSYDSNRJKANFW 467.6514682439355 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0268751 0.9230949665474276
0.9769474770318332 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;708.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;708.0;908.0;1191.0;796.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;127.1119:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];163.1462:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];209.1158:[C]([C])[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0271983 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA KXAFDKQQSSWDNZ 467.6358328511544 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0271983 0.9233424784977157
0.9672417665994512 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;708.0;696.0;348.0;448.0;1191.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;696.0;696.0;796.0;696.0;696.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0054835 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H11O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H16]+H+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA NXOGCYSVLAIYAP 462.9899966233476 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0054835 0.932070946729328
0.9672091023841438 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;708.0;696.0;348.0;448.0;1191.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;696.0;696.0;796.0;696.0;696.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0001932 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H11O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H16]+H+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA CRSKSGIHJXUIHD 462.9743612305666 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0001932 0.933024452309379
0.9471404056578222 InChI=1S/C23H40O4/c1-16(13-21(26)27-18(14-24)15-25)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3 1244.0;1244.0;960.0;696.0;908.0;1044.0;808.0;1044.0;348.0;448.0;796.0;1191.0;696.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;696.0;1244.0;796.0;1156.0 2 67.0539:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C][C][C]([C])[C])=[C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C][C][C]([C])[C]([C])[C];107.0858:[C]=1[C][C]C([C])([C])[C][C]1;109.101:[C]=1[C][C]C([C])([C])[C][C]1;119.0851:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.0995:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1169:[C]=1[C][C]C([C])([C])[C]([C])[C]1;125.0966:[C]([C][C]([C])[C][C]=O)[C][C];127.1119:[C]([C][C]([C])[C][C]=O)[C][C];135.1169:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;137.1325:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;161.1325:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C];163.1462:[C]=1[C][C]C([C])([C])[C]([C][C][C][C])[C]1;183.1738:[C][C][C]([C])[C]([C])[C][C][C]([C])[C][C]=O;333.2485:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C][O])C12;349.271:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;350.2752:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;351.2798:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C][C]O[C]([C][O])[C][O])C12 380.29265976 CNP0174907 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H11]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;161.1325:[C12H19-2H]+;163.1462:[C12H20-H]+;183.1738:[C12H21O+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA BJLPMYREWUOTSW 453.3680702799377 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0174907 0.9744898454836695
0.9471404056578222 InChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3 1244.0;1244.0;960.0;696.0;908.0;1044.0;808.0;1044.0;348.0;448.0;796.0;1191.0;696.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;696.0;1244.0;796.0;1156.0 2 67.0539:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C][C][C]([C])[C])=[C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C][C][C]([C])[C]([C])[C];107.0858:[C]=1[C][C]C([C])([C])[C][C]1;109.101:[C]=1[C][C]C([C])([C])[C][C]1;119.0851:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.0995:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1169:[C]=1[C][C]C([C])([C])[C]([C])[C]1;125.0966:[C]([C][C]([C])[C][C]=O)[C][C];127.1119:[C]([C][C]([C])[C][C]=O)[C][C];135.1169:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;137.1325:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;161.1325:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C];163.1462:[C]=1[C][C]C([C])([C])[C]([C][C][C][C])[C]1;183.1738:[C][C][C]([C])[C]([C])[C][C][C]([C])[C][C]=O;333.2485:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C][O])C12;349.271:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;350.2752:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;351.2798:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C][C]O[C][C]([C][O])[O])C12 380.29265976 CNP0244134 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H11]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;161.1325:[C12H19-2H]+;163.1462:[C12H20-H]+;183.1738:[C12H21O+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA JTMLGRLVXYZNAO 453.3680702799377 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0244134 0.9699135149862556
0.9404704034595204 InChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3 796.0;796.0;696.0;708.0;1156.0;796.0;1042.0;348.0;360.0;460.0;954.0;1256.0;796.0;1160.0;960.0;842.0;942.0;796.0;696.0;1256.0;942.0;1160.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C]=[C][C];83.0855:[C]([C])[C][C]=[C][C];89.0599:[C]([C])[C]([C])O[O];95.0861:[C]([C])[C]([C]=[C][C])[C];97.0639:[C]([C])[C]([C])[C]([C])[O];97.1003:[C]([C])[C]=[C][C][C][C];107.0858:[C]([C])C([C])=[C][C][C][C];109.101:[C]([C])[C][C]C([C][C])=[C];121.0995:[C]([C])[C]([C]=[C])[C][C][C][C];123.1169:[C]([C])[C]([C]=[C])[C][C][C][C];125.0966:[C]([C])C([C])=[C][C]([C][C])[O];127.1119:[C]([C])C([C])=[C][C]([C][C])[O];135.1169:[C]([C])[C]([C]=[C])[C]C([C][C])=[C];137.1325:[C]([C])[C]([C]=[C])[C]C([C][C])=[C];163.1462:[C]([C])[C][C]C([C][C])=[C][C]([C][C])[C];183.1738:[C]([C])[C][C]C([C][C])=[C]C([C][C])([C])[O];197.0763:[C]([C])C1([C])[C][C][C]([C]C(=O)O[C])OO1;333.2485:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;349.271:[C]([C])[C]=[C][C]([C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;350.2752:[C]([C])[C]=[C][C]([C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;351.2798:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O] 380.29265976 CNP0108331 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H11O-2H]+;97.1003:[C7H13]+;107.0858:[C8H13-2H]+;109.101:[C8H14-H]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;163.1462:[C12H21-2H]+;183.1738:[C12H21O+H]+H+;197.0763:[C10H15O4-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA PAXJPQSBALSCDZ 450.1753377058198 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;197.0763_48.3;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 22 47 1460 1460_CNP0108331 1.0
0.9266700152215366 InChI=1S/C23H40O4/c1-5-6-14-17-23(26)19(3)18(2)22(25)20(23)15-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3 1244.0;1156.0;708.0;796.0;448.0;1244.0;708.0;796.0;360.0;460.0;796.0;1520.0;1244.0;1244.0;708.0;808.0;1156.0;1056.0;1044.0;1256.0 2 67.0539:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C][C];83.0855:[C][C][C][C][C][C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C][C])[C][C][C][C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C][C][C][C][C])[C];107.0858:[C]([C])[C][C][C][C][C][C];109.101:[C]([C][C][C])[C][C][C][C];123.1169:[C]([C][C][C][C])[C][C][C][C];125.0966:[C]([C][C][C][C][C][C]=O)[C];127.1119:[C]([C][C][C][C][C][C]=O)[C];135.1169:[C]([C])[C][C][C][C]C([C])=[C][C];137.1325:[C]([C])[C][C][C][C]C([C])=[C][C];183.1738:[C]([C])[C][C][C][C]([C][C][C][C][C][C])[O];209.1158:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O;333.2485:[C]([C])[C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];349.271:[C]([C])[C][C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];350.2752:[C]([C])[C][C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];351.2798:[C]([C])[C][C][C]C(C([C])=[C][C])([C][C][C][C][C][C][C][C][C][C]C(=O)O[C])[O] 380.29265976 CNP0316518 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H10-H]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H13-2H]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H15-2H]+;123.1169:[C9H17-2H]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;183.1738:[C12H23O]+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA JSWYFKIISCJFEZ 443.5695004432618 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 20 47 1460 1460_CNP0316518 0.9784347842143627
0.9069719873529736 InChI=1S/C23H40O4/c1-16(15-20(25)26-7)9-10-19-22(5)13-8-12-21(3,4)18(22)11-14-23(19,6)27-17(2)24/h16,18-19H,8-15H2,1-7H3 1244.0;1244.0;796.0;708.0;896.0;1492.0;708.0;1044.0;360.0;460.0;1191.0;1244.0;1044.0;1244.0;796.0;1539.0;1439.0;1244.0;796.0;1244.0;1156.0 2 67.0539:[C]([C][C][C])[C];81.0705:[C]([C][C]([C])[C])[C];83.0855:[C]([C][C])[C]([C])[C];89.0599:[C][C]C(=O)O[C];95.0861:[C]([C])[C]([C])[C][C][C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C]([C])C([C])([C])[C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.0995:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0966:[C]([C][C]([C])[C][C]O[C])[C];127.1119:[C]([C][C]([C])[C][C]O[C])[C];135.1169:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1325:[C]1[C][C][C]([C])[C]([C])C1([C])[C];163.1462:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];209.1158:[C]([C][C]([C])[C][C]=O)[C]C([C])([C])OC([C])=O;333.2485:[C]([C][C][C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;349.271:[C]([C][C]([C])[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;350.2752:[C]([C][C]([C])[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;351.2798:[C]([C][C][C]C(=O)O[C])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])O[C][C] 380.29265976 CNP0069944 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H12-H]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H9O]+;97.1003:[C7H13]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;121.0995:[C9H15-2H]+;123.1169:[C9H16-H]+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;135.1169:[C10H17-2H]+;137.1325:[C10H18-H]+;163.1462:[C12H21-2H]+;209.1158:[C12H18O3-H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA YNPBDPNRISRTMD 434.1406377004795 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 21 47 1460 1460_CNP0069944 0.980297660053029
0.8850537387657802 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3 1044.0;796.0;708.0;1044.0;796.0;360.0;460.0;1044.0;348.0;796.0;808.0;1044.0 2 83.0855:[C]([C])[C][C][C][C];97.0639:[C]([C])[C][C]([C]=[C])[O];97.1003:[C]([C])[C][C][C][C][C];125.0966:[C]([C])[C][C][C][C]([C]=[C])[O];127.1119:[C]([C])[C][C][C][C][C][C][O];183.1738:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.0763:[C]([C])[C]C1([C]=[C]C([C]1C(=O)O[C])=O)[O];209.1158:[C]([C])[C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];333.2485:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];349.271:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];350.2752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];351.2798:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=[C])([C]C(=O)O[C])[O] 380.29265976 CNP0277713 C23H40O4 83.0855:[C6H12-H]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;125.0966:[C8H13O]+;127.1119:[C8H15O]+;183.1738:[C12H23O]+;197.0763:[C10H13O4]+;209.1158:[C12H15O3+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA KWZRXBBTMLZDDX 423.6490210335817 83.0855_83.8;97.0639_89.2;97.1003_50.5;125.0966_74.1;127.1119_118.2;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 12 47 1460 1460_CNP0277713 0.9340584324524012
0.8800550005678138 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3 1572.0;1672.0;796.0;708.0;696.0;1572.0;796.0;360.0;460.0;920.0;1672.0;796.0;796.0;1772.0;808.0 2 67.0539:[C][C]c([c])[c];81.0705:[C][C]c([c][c])[c];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])([C][C][O])[O];97.0639:[C]([C][c][c])[C]([C])[O];97.1003:[C]([C])[C][C][C][C][C];125.0966:[C]([C]c([c][c])[c])[C]([C])[O];127.1119:[C]([C])[C][C][C][C][C][C][O];183.1738:[C]([C])[C][C][C][C][C][C][C][C][C]([C])[O];197.0763:[C]([C][c][c]c([c][O])O[C])[C]([C][C][O])[O];209.1158:[C]([C]c1[c][c]c([c][c]1)[O])[C]([C][C]([C])[O])[O];333.2485:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];349.271:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];350.2752:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];351.2798:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O] 380.29265976 CNP0413121 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H7+H]+H+;83.0855:[C6H12-H]+;89.0599:[C4H8O2]+H+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;125.0966:[C8H11O+H]+H+;127.1119:[C8H16O-H]+;183.1738:[C12H24O-H]+;197.0763:[C10H15O4-2H]+;209.1158:[C12H15O3+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H36O3+2H]+H+ UHFFFAOYSA HWCBBIAYOKOIHB 421.2562730554479 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;97.0639_89.2;97.1003_50.5;125.0966_74.1;127.1119_118.2;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 15 47 1460 1460_CNP0413121 0.8344975801822845
0.8790259361659181 InChI=1S/C23H40O4/c1-5-6-15-20-22(25)18(2)19(3)23(20,26)17-14-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3 1439.0;1539.0;708.0;796.0;448.0;708.0;796.0;360.0;460.0;796.0;1903.0;1703.0;708.0;808.0;1539.0;1439.0;1044.0 2 67.0539:C([C])(=[C][C])[C];81.0705:[C]([C])[C][C][C][C];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])C(=O)O[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C][C])[C][C][C][C];107.0858:[C]([C])[C][C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C][C];125.0966:[C]([C][C][C][C][C][C]=O)[C];127.1119:[C]([C][C][C][C][C][C]=O)[C];135.1169:[C]([C])[C][C][C][C]C([C])=[C][C];137.1325:[C]([C])[C][C][C][C]C([C])=[C][C];183.1738:[C]([C])[C][C][C][C]([C][C][C][C][C][C])[O];333.2485:[C]([C])[C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;349.271:[C]([C])[C][C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;350.2752:[C]([C])[C][C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;351.2798:[C]([C])[C][C][C]C([C][C][C][C][C][C][C][C][C][C]C(=O)O[C])(C([C])=[C][C])[O] 380.29265976 CNP0104069 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H10-H]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;183.1738:[C12H23O]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA PLUNKSNKFNTCSV 420.7636903936859 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 17 47 1460 1460_CNP0104069 0.956052052546628
0.7756575111726611 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3 696.0;696.0;696.0;708.0;896.0;696.0;796.0;348.0;808.0;908.0;796.0;1191.0;696.0;796.0;696.0;796.0;696.0;908.0;796.0;348.0;796.0;896.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:C([C])([C][C][O])=O;95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])C([C][C]([C][O])[O])=O;135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C];183.1738:[C]([C])=[C][C][C][C][C][C][C][C]C([C])=O;209.1158:[C]([C])[C][C][C][C]C([C][C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]([C]O[C][C])[O])=O 380.29265976 CNP0210654 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H10O3+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H35O3+H]+H+;350.2752:[C22H35O3+2H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA IBDVBNUJEGRVQN 371.2842857699113 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0210654 0.8746017612476202
0.7605861598821024 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3 796.0;796.0;696.0;708.0;1144.0;796.0;696.0;796.0;696.0;696.0;796.0;796.0;796.0;1144.0;796.0;696.0;1244.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])([C][C][O])[O];95.0861:[C]([C])[C][C][C][C]=[C];97.1003:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C]=[C][C];123.1169:[C]([C])[C][C][C][C]=[C][C][C];127.1119:[C]([C])[C][C][C][C][C][C][O];133.0859:[C]([C])([C][C]([C][C][O])[O])[O];137.1325:[C]([C])[C][C][C][C]=[C][C][C][C];183.1738:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.0763:[C]([C])[C][C]([C][C](C([C]=[C][C][O])=O)[O])[O];209.1158:[C]([C])[C][C][C][C]C1([C][C]([C]=[C]C1=O)[O])[O];333.2485:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1([C][C]([C]=[C]C1=O)[O])[O];349.271:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O];350.2752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O];351.2798:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O] 380.29265976 CNP0305190 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;123.1169:[C9H16-H]+;127.1119:[C8H16O-H]+;133.0859:[C6H11O3+H]+H+;137.1325:[C10H18-H]+;183.1738:[C12H22O]+H+;197.0763:[C10H15O4-2H]+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA NPJCCEQGXKZBJM 364.07007612338487 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.1003_50.5;109.101_118.2;123.1169_96.7;127.1119_118.2;133.0859_56.9;137.1325_97.8;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 18 47 1460 1460_CNP0305190 0.9350411789828622
0.7530336996388551 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3 796.0;796.0;696.0;708.0;908.0;796.0;696.0;696.0;808.0;908.0;1191.0;1160.0;796.0;796.0;696.0;696.0;896.0;796.0;696.0;796.0;796.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C][C]([C])[O])=O;95.0861:[C]([C])[C][C][C][C]=[C];97.0639:[C]([C])[C][C]=[C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C];121.0995:[C](=[C])[C][C][C][C][C][C]=[C];123.1169:[C](=[C])[C][C][C][C][C][C]=[C];125.0966:[C]([C])[C][C][C][C]=[C][C]=O;127.1119:[C]([C])[C][C][C][C]=[C][C]=O;135.1169:[C]([C])=[C][C][C][C][C][C][C]=[C];137.1325:[C]([C])=[C][C][C][C][C][C][C]=[C];163.1462:[C]([C])[C][C]=[C][C][C][C][C][C][C]=[C];197.0763:[C]([C])[C][C]=[C]C([C][C]([C]O[C]=O)[O])=O;209.1158:[C]([C])[C][C][C]=[C]C([C][C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C]O[C][C])[O])=O 380.29265976 CNP0244294 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H13-2H]+;109.101:[C8H14-H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;163.1462:[C12H20-H]+;197.0763:[C10H14O4-H]+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H35O3+H]+H+;350.2752:[C22H35O3+2H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA RCVPNKIEBGIOFR 360.4549370100146 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 22 47 1460 1460_CNP0244294 0.8527032150414167
0.7526304120025594 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3 796.0;796.0;696.0;708.0;1144.0;796.0;1244.0;696.0;796.0;696.0;696.0;796.0;796.0;1244.0;1044.0;1144.0;796.0;1144.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]([C][O])[O];95.0861:[C]([C])[C][C][C][C]=[C];97.0639:[C]([C])[C][C][C][C][O];97.1003:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];123.1169:[C]([C])[C][C][C][C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C][O];127.1119:[C]([C])[C][C][C][C][C][C][O];133.0859:[C]([C])[C][C]([C]([C][O])[O])[O];137.1325:[C]([C])[C][C][C][C][C][C]=[C][C];183.1738:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];209.1158:[C]([C])[C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];333.2485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];351.2798:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 380.29265976 CNP0298823 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H11O-2H]+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;123.1169:[C9H16-H]+;125.0966:[C8H15O-2H]+;127.1119:[C8H15O]+;133.0859:[C6H11O3+H]+H+;137.1325:[C10H18-H]+;183.1738:[C12H21O+H]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA IYXBTKNDTJJVGH 360.2618951586239 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;137.1325_97.8;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 19 47 1460 1460_CNP0298823 0.9491989225557987
0.7393533086284196 InChI=1S/C23H40O4/c1-9-11-13(3)12-14(4)20(25)16(6)23-18(8)21(26)17(7)22(27-23)15(5)19(24)10-2/h12,14-18,21-23,26H,9-11H2,1-8H3 796.0;796.0;348.0;708.0;1156.0;796.0;696.0;696.0;796.0;696.0;696.0;1551.0;1291.0;1091.0;696.0;708.0;1551.0;1651.0;1244.0 2 67.0539:[C]([C])C([C])=[C];81.0705:C([C])([C])=[C][C][C];83.0855:[C]([C])[C]C([C])=[C];89.0599:[C]([C])([C][O])[C][O];95.0861:[C]([C])C([C])=[C][C][C];97.0639:[C]([C])=[C][C]([C])[C]=O;97.1003:[C]([C])C([C])=[C][C][C];109.101:[C]([C])[C][C]([C])[C][C][C];121.0995:[C]([C])[C]C([C])=[C][C]([C])[C];123.1169:[C]([C])[C]C([C])=[C][C]([C])[C];125.0966:[C]([C])C([C])=[C][C]([C])[C]=O;127.1119:[C]([C])C([C]([C])[C][C][C])=O;163.1462:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];183.1738:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][O];209.1158:[C]([C])C([C]([C])[C]O[C][C]([C])C([C][C])=O)=O;333.2485:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([C]([C])C([C]([C])[C]=C([C])[C])=O)O1)=O;349.271:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O;350.2752:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O;351.2798:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O 380.29265976 CNP0429568 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H11]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H12O]+H+;127.1119:[C8H14O]+H+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA HNQNOHPGHHULEM 353.906538867536 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 19 47 1460 1460_CNP0429568 0.8485923347334069
0.7313128180284609 InChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3 1044.0;1044.0;796.0;1256.0;448.0;1044.0;1056.0;796.0;808.0;708.0;708.0;1244.0;1044.0;1244.0;1044.0;1056.0;808.0;1244.0;1044.0;1244.0;808.0 2 67.0539:[C]([C])[C]=[C][C];81.0705:[C]([C])[C][C]=[C][C];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])OC([C])=O;95.0861:[C]([C])[C][C][C]=[C][C];97.0639:[C]([C])C([C][O])=[C][C];97.1003:[C]([C])[C][C][C][C][C];107.0858:[C]([C])[C][C][C][C]=[C][C];109.101:[C]([C])[C][C][C][C]=[C][C];121.0995:[C]([C])[C][C][C][C][C]=[C][C];123.1169:[C]([C])[C][C][C][C][C]=[C][C];125.0966:[C]([C])[C][C]C([C][O])=[C][C];127.1119:[C]([C])[C][C][C][C][C]([C])[O];135.1169:[C]([C])[C][C][C][C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C][C][C]=[C][C];163.1462:[C]([C][C])[C][C][C][C][C][C][C]=[C][C];183.1738:[C]([C][C][C][C][C][C][C][C]([C])[O])[C][C];333.2485:[C]([C][C][C][C][C][C][C][C]OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;349.271:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;350.2752:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;351.2798:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O 380.29265976 CNP0377863 C23H40O4 67.0539:[C5H7]+;81.0705:[C6H9]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H11]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H13O]+;127.1119:[C8H16O-H]+;135.1169:[C10H17-2H]+;137.1325:[C10H17]+;163.1462:[C12H21-2H]+;183.1738:[C12H24O-H]+;333.2485:[C21H35O3-2H]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA CEDQJGARUDHUHL 350.0577940714828 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 21 47 1460 1460_CNP0377863 0.8758628378205477
0.68508062716641 InChI=1S/C26H37NO/c1-22(2)27(20-24-13-9-6-10-14-24)17-15-26(16-18-28-25(3,4)21-26)19-23-11-7-5-8-12-23/h5-14,22H,15-21H2,1-4H3/p+1 1324.0;1729.0;1256.0;808.0;708.0;796.0;708.0;1144.0;653.0;796.0;696.0;753.0;1101.0;348.0;1013.0 2 67.0539:[c]([c][c][c])[c];81.0705:[c]([c])c([c][c])[C];102.128:[C]([C])[N+]([C])[C]([C])[C];119.0851:[c]1[c][c][c]c([c]1)[C][C][C];121.0995:[c]1[c][c][c]c([c]1)[C][N+][C];125.0966:[C]1[C][C]([C])[C]C([C])([C])O1;127.1119:[C]1[C][C]([C])[C]C([C])([C])O1;133.0859:[c]1[c][c][c]c([c]1)[C][N+][C][C];161.1325:[c]1[c][c][c]c([c]1)[C]C([C][C])([C])[C];163.1462:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]([C])[C];173.1329:[c]1[c][c][c]c([c]1)[C]C([C][C])([C][C])[C];333.2485:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C][C])([C])[C][C]([C])[C];349.271:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C];350.2752:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C];351.2798:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C] 380.29479125609 CNP0203796 C26H38NO+ 67.0539:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;102.128:[C6H14N+H]+H+;119.0851:[C9H9+H]+H+;121.0995:[C8H10N]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C9H12N-H]+;161.1325:[C12H15+H]+H+;163.1462:[C11H17N]+;173.1329:[C13H17]+;333.2485:[C24H33N-2H]+;349.271:[C25H36N-H]+;350.2752:[C25H36N]+;351.2798:[C25H36N]+H+ UHFFFAOYSA ZBDGBIFHYULCMS 327.9278130985095 67.0539_50.5;81.0705_94.5;102.128_69.8;119.0851_55.9;121.0995_52.6;125.0966_74.1;127.1119_118.2;133.0859_56.9;161.1325_68.7;163.1462_44.0;173.1329_43.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 15 47 1460 1460_CNP0203796 0.7413175331587768
0.6100938710118149 InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h1,18-22H,7-17H2,2-5H3 348.0;348.0;448.0;348.0;1244.0;448.0;1068.0;1068.0;808.0;348.0;348.0;1256.0;1056.0;1745.0;348.0;808.0 2 67.0539:C(#[C])[C][C][C];81.0705:C(#[C])[C][C][C][C];83.0855:C(#[C])[C][C][C][C];95.0861:C(#[C])[C][C][C][C][C];97.0639:[C]([C])([C])O[C][C][C];97.1003:C(#[C])[C][C][C][C][C];109.101:C(#[C])[C][C][C][C][C][C];123.1169:C(#[C])[C][C][C][C][C][C][C];125.0966:[C]([C])[C][C][C][C][C][C][O];127.1119:[C]([C])[C][C][C][C][C][C][O];135.1169:[C]([C])[C][C][C][C][C][C][C][C];137.1325:C(#[C])[C][C][C][C][C][C][C][C];163.1462:C(#[C])[C][C][C][C][C][C][C][C][C][C];349.271:C(#[C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C]O[C][C])O[C]([C])[C])[C]=O;350.2752:C(#[C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C]O[C][C])O[C]([C])[C])[C]=O;351.2798:C(#[C])[C][C][C][C][C][C][C][C][C]([C][C][C][C]([C]O[C]([C])[C])O[C]([C])[C])[O] 380.29265976 CNP0080361 C23H40O4 67.0539:[C5H7]+;81.0705:[C6H9]+;83.0855:[C6H9+H]+H+;95.0861:[C7H11]+;97.0639:[C6H11O-2H]+;97.1003:[C7H11+H]+H+;109.101:[C8H13]+;123.1169:[C9H15]+;125.0966:[C8H15O-2H]+;127.1119:[C8H15O]+;135.1169:[C10H17-2H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;349.271:[C22H37O3]+;350.2752:[C22H37O3]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA UXKZOPYFVROQDL 292.0338730540562 67.0539_50.5;81.0705_94.5;83.0855_83.8;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;349.271_999.0;350.2752_300.8;351.2798_54.8 16 47 1460 1460_CNP0080361 0.7574344372913562
1.0 InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3 448.0;348.0;1244.0;908.0;708.0;448.0;1160.0;1244.0;796.0;808.0;796.0;348.0;448.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C](=[C])[C]=[C][C][C][C];93.037:C([C])([C])=[C]C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1=[C][C][C]C(=[C]1)[C];111.0452:[C]([C])([C])[C](C([C])=O)[O];123.0439:[C]([C])([C][C]=[C])[C]([C]=O)[O];125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1=[C][C][C]C(=[C]1)[C][C][C][O];141.0915:C([C])([C])=[C]C([C]([C][C])[O])=O;157.121:C([C])([C])=[C]C([C]([C]([C])[C])[O])=O;159.0807:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C]=O;161.0962:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C]=O;179.1064:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];180.1092:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];181.1119:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];219.1372:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C](C([C]=[C][C])=O)[O] 234.161979944 CNP0253506 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;111.0452:[C6H9O2-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZKNLFTOBEMGDRP 327.0482439801163 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0253506 0.922505321883315
0.9932687767373256 InChI=1S/C15H22O2/c1-10(2)5-8-14(16)12(4)13-7-6-11(3)15(17)9-13/h5-6,14,16H,7-9H2,1-4H3 448.0;1244.0;348.0;1244.0;960.0;796.0;1144.0;712.0;1044.0;1291.0;1244.0;1044.0;712.0;348.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C]=[C][C])[C]=[C][C];107.0502:[C]1[C]=C([C])C([C][C]1)=O;111.0452:C([C])(=[C][C][C]=O)[C][O];117.0714:[C]1[C]=C([C])[C][C]C1=[C][C];123.0439:C([C])(=[C][C][C]=O)[C]([C])[O];125.0601:C([C])(=[C][C][C]=O)[C]([C])[O];125.0955:[C]([C]=C([C])[C])[C]([C][C])[O];135.0786:[C]1[C]=C([C])C([C]C1=[C][C])=O;141.0915:C([C])(=C([C])[C][C]=O)[C]([C])[O];159.0807:[C]1[C]=C([C])C([C]C1=C([C])[C][C])=O;161.0962:[C]1[C]=C([C])C([C]C1=C([C])[C][C])=O;179.1064:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;180.1092:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;181.1119:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;219.1372:[C]1[C]=C([C])C([C]C1=C([C])[C]([C][C]=[C][C])[O])=O 234.161979944 CNP0121640 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LKJQQYRLCYCQSR 324.8468092322205 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0121640 0.9141703625095686
0.9854601421176824 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-6,8,12-13,16-17H,1,7,9H2,2-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;1772.0;708.0;1672.0;1572.0;348.0;1572.0;2036.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C(=[C])([C])[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C][C][O])[c][c][O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C])([C][C][O])c([c])[c][O];125.0955:[C](=[C])[C][C]([C][C]([C])[c])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C][C]([C])[O])[c]c([c])[O];157.121:[C]([C])[C][C]([C][C]([C])[c][c][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];180.1092:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];181.1119:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]([C][C]=[C])[O])[O] 234.161979944 CNP0210291 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVDFVUUIIKUOSJ 322.29300899198387 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0210291 1.0
0.9839651333279342 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h4-11H,3,12-14H2,1-2H3 448.0;348.0;796.0;908.0;708.0;612.0;1072.0;808.0;796.0;1172.0;972.0;1355.0;972.0;612.0;1072.0;972.0;348.0;348.0;448.0 2 57.0694:[C]([C])[C]=[C];91.0535:[C]([C])=[C][C]=[C][C]=[C];93.037:[C](=[C])[C][C][C][C]=O;95.0482:[C](=[C])[C][C][C][C]=O;95.0864:[C]([C])[C]=[C][C]=[C][C];107.0502:[C]([C])=[C][C][C][C][C]=O;111.0452:[C](=[C])[C][C][C]C(=O)[O];117.0714:[C]([C])=[C][C]=[C][C]=[C][C]=[C];123.0439:[C]([C])=[C][C][C][C]C(=O)[O];125.0601:[C]([C])=[C][C][C][C]C(=O)[O];125.0955:[C]([C])=[C][C][C][C][C]O[C];135.0786:[C]([C])=[C][C]=[C][C][C][C][C]=O;141.0915:[C]([C])=[C][C][C][C]C(=O)O[C];159.0807:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]=O;161.0962:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]=O;179.1064:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];180.1092:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];181.1119:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];219.1372:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C]C(=O)O[C] 234.161979944 CNP0294173 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA APBIACZYUBKFQE 321.8040689925619 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0294173 0.9059101557430687
0.9821608608332576 InChI=1S/C15H22O2/c1-11(2)7-8-14(9-12(3)4)17-15(16)10-13(5)6/h10,12,14H,1,9H2,2-6H3 348.0;348.0;808.0;808.0;708.0;708.0;808.0;796.0;696.0;796.0;808.0;896.0;896.0;1291.0;1091.0;348.0;348.0;448.0 2 57.0694:[C]([C])([C])[C];91.0535:C(#CC(=[C])[C])[C][C];93.037:C(#CC(=[C])[C])[C][O];95.0482:C(#CC(=[C])[C])[C][O];95.0864:C(#[C])[C][C][C]([C])[C];107.0502:C(#CC(=[C])[C])[C]([C])[O];111.0452:C([C])([C])=[C]C(=O)O[C];123.0439:C(#CC(=[C])[C])[C]O[C]=O;125.0601:C([C])([C])=[C]C(=O)O[C][C];135.0786:C(#C[C]=[C])[C]([C][C]([C])[C])[O];141.0915:C(#[C])[C]([C][C]([C])[C])O[C]=O;157.121:[C]([C])[C][C]OC([C]=C([C])[C])=O;159.0807:C(#CC(=[C])[C])[C]O[C][C]=C([C])[C];161.0962:C(#CC(=[C])[C])[C]O[C][C]=C([C])[C];179.1064:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;180.1092:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;181.1119:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;219.1372:C(#C[C]=[C])[C]([C][C]([C])[C])OC([C]=C([C])[C])=O 234.161979944 CNP0234778 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YIGBVEXDZVDCJX 321.21398484151626 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0234778 0.902997689611625
0.9800831709399644 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7-9,12,16-17H,4,6,10H2,1-3H3 448.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1672.0;796.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C][C])=[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C]([C])[C]([C])c([c])c([c])[O];135.0786:[c]1[c][c][c]c(c1[C]([C])[C])[O];141.0915:[C]([C])([C])[c]c([c][c][C][O])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C];161.0962:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C];179.1064:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];181.1119:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];219.1372:[C]([C][C][C]([C])c1[c][c]c([c]c1[O])[C][O])=[C][C] 234.161979944 CNP0078038 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZSAVUHMKXYRZKA 320.53448001037947 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0078038 0.9867568444762286
0.979310979844135 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3 448.0;1056.0;348.0;708.0;808.0;960.0;972.0;348.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C][C][C]([C])C1=O;111.0452:C1([C])=[C][C]([C]C1=O)[O];123.0439:C1([C])=[C][C]([C]([C])C1=O)[O];125.0601:C1([C])=[C][C]([C]([C])C1=O)[O];125.0955:[C]([C])=[C][C][C]([C]=[C][C])[O];135.0786:[C]([C])=[C][C]1[C][C]=C([C])C1=O;141.0915:[C]([C])C([C])=[C][C]([C][O])[C]=O;159.0807:[C]([C])C([C])=[C][C]1[C][C]=C([C])C1=O;161.0962:[C]([C])C([C])=[C][C]1[C][C]=C([C])C1=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];180.1092:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];181.1119:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];219.1372:[C]([C][C]C([C])=[C][C]1[C]([C]=C([C])C1=O)[O])=[C][C] 234.161979944 CNP0372090 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IRYFKBHIOJHFLA 320.2819362684714 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0372090 0.9027669050183585
0.974409758607808 InChI=1S/C15H22O2/c1-11(2)5-4-6-13(10-16)14-8-7-12(3)9-15(14)17/h5,7-9,13,16-17H,4,6,10H2,1-3H3 448.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1572.0;1672.0;1572.0;1572.0;796.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C])=C([C])[C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C][O])c([c])c([c])[O];123.0439:[c]([c])c([C][C][O])c([c])[O];125.0601:[C]([C])([C][O])c([c])c([c])[O];125.0955:[C]([C][C][C]([C][O])[c])=[C][C];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])[C]([C][O])c([c])c([c])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];180.1092:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];181.1119:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];219.1372:[C]([C][C][C]([C][O])c1[c][c]c([C])[c]c1[O])=[C][C] 234.161979944 CNP0125262 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FLGIEMGUCORVEU 318.6790004697726 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0125262 0.9791469115341208
0.9736368985673012 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)10-14(16)11-15-8-5-9-17-15/h5-6,8-10,14,16H,4,7,11H2,1-3H3 448.0;348.0;708.0;808.0;960.0;972.0;348.0;712.0;612.0;960.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];93.037:[c]1[c][c]oc1[C][C];95.0482:[c]1[c][c]oc1[C][C];95.0864:[C]([C][C][C][C])=[C][C];107.0502:[c]1[c][c]oc1[C][C][C];111.0452:[c]1[c][c]oc1[C][C][O];123.0439:[c]1[c][c]oc1[C][C]([C])[O];125.0601:[c]1[c][c]oc1[C][C]([C])[O];125.0955:[C][C][C]C([C])=[C][C]([C])[O];135.0786:[c]1[c][c]oc1[C][C][C]=[C][C];141.0915:C([C])([C])=[C][C]([C][c]o[c])[O];159.0807:[C]([C])C([C])=[C][C][C]c1[c][c][c]o1;161.0962:[C]([C])C([C])=[C][C][C]c1[c][c][c]o1;179.1064:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];180.1092:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];181.1119:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];219.1372:[C]([C][C]C([C])=[C][C]([C]c1[c][c][c]o1)[O])=[C][C] 234.161979944 CNP0017514 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IZWCKOPZRHOIBL 318.4262379506825 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0017514 0.9081747056615452
0.9736352503324944 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12-13,16-17H,9H2,1-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;1772.0;708.0;1672.0;1572.0;348.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C][C][O])[c][c][O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C])([C][C][O])c([c])[c][O];125.0955:[C]([C])=[C][C]([C][C]([C])[c])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C][C][O])c([c])c([c])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];180.1092:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];181.1119:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]([C]=[C][C])[O])[O] 234.161979944 CNP0121254 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAFWWLAEHTUEEF 318.42569889838325 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0121254 0.9889603044728912
0.9727481664868148 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5-9,14,16-17H,10H2,1-4H3 448.0;348.0;348.0;1772.0;1572.0;1672.0;1772.0;708.0;1672.0;708.0;348.0;1572.0;1324.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];111.0452:[c]([c])C([C])([C][C][O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:c([c])([c])C([C])([C][C][O])[O];125.0955:C([C])([C])=[C][C][C][C]([C])[O];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C])=[C][C]([C]C([C])([c])[O])[O];157.121:C([C])([C])=[C][C]([C]C([C])([c])[O])[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];180.1092:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];181.1119:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];219.1372:[c]1[c]c([C])[c][c]c1C([C])([C][C]([C]=[C][C])[O])[O] 234.161979944 CNP0268359 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWSUCBOVPPLFKU 318.1355796843906 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0268359 0.9518920984287846
0.971646127954111 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3 448.0;1056.0;348.0;1056.0;1044.0;696.0;708.0;696.0;1244.0;348.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:C1([C])=[C][C][C][C]C1=O;111.0452:[C]1=[C][C]([C][C]C1=O)[O];123.0439:C(=[C])([C])[C]([C][C]=O)[C][O];125.0601:C1([C])=[C][C]([C][C]C1=O)[O];125.0955:C(=[C])([C])[C][C]([C]=[C][C])[O];135.0786:[C](=[C])[C]1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])C(=[C])[C]([C][C]=O)[C][O];159.0807:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;161.0962:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;179.1064:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;180.1092:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;181.1119:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;219.1372:[C]([C][C]C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O)=[C][C] 234.161979944 CNP0264151 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCULPYOOSGFLRB 317.7751599174714 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0264151 0.9071122527844938
0.9714012220855404 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11,16-17H,5,7H2,1-4H3 448.0;1684.0;348.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;1672.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:c([C])([c][c][O])[c];93.037:c([C])([c][c][O])[c][c];95.0482:[C]([C])c([c])c([c])[O];95.0864:[C]([C][C][C][C])=[C][C];107.0502:c1([C])[c]c([c][c][c]1)[O];111.0452:[c]1[c]c([c][c]c1[O])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0601:c1([C])[c]c([c][c]c1[O])[O];125.0955:[C]([C])[C]([C])c([c])c([c])[O];135.0786:[C]([C])c1[c][c]c([C])[c]c1[O];141.0915:[C]([C])[C]([C])c([c][c][O])[c][O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];181.1119:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];219.1372:[C]([C][C][C]([C])c1[c]c(c([C])[c]c1[O])[O])=[C][C] 234.161979944 CNP0104864 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JDVXIPAYEGESKD 317.6950638832149 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0104864 0.9724548647814757
0.9687525335729844 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,15,17H,5,7,9H2,1-4H3 448.0;1056.0;348.0;1056.0;1044.0;960.0;972.0;796.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])([C])=[C][C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C][C][C][C]C1=O;111.0452:C([C])(=[C][C][O])C([C])=O;123.0439:C1([C])=[C][C]([C][C]C1=O)[O];125.0601:C1([C])=[C][C]([C][C]C1=O)[O];125.0955:C([C])([C])=[C][C]([C]=[C][C])[O];135.0786:[C]([C])=C1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])C([C])=C([C][C]=O)[C][O];159.0807:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1)=O;161.0962:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1)=O;179.1064:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;180.1092:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;181.1119:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;219.1372:[C]([C][C]C([C])=C1[C]C(C([C])=[C][C]1[O])=O)=[C][C] 234.161979944 CNP0209781 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IJJMGKKVCJEOHH 316.82881495633325 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0209781 0.8999217431847484
0.9687203997479756 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6-8,13-14,16H,5,9H2,1-4H3 448.0;1156.0;348.0;1156.0;1044.0;696.0;708.0;696.0;1244.0;348.0;1308.0;972.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C]=[C][C])=[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:[C]1=[C]C([C][C][C]1[O])=O;123.0439:C([C])(=[C])[C]([C][C][O])[C]=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:C([C])(=[C])[C][C][C]([C][C])[O];135.0786:[C]([C])[C]1[C][C]C([C])=[C]C1=O;141.0915:[C]([C])=C([C])[C]([C][C][O])[C]=O;159.0807:[C]([C])=C([C])[C]1[C][C]C([C])=[C]C1=O;161.0962:[C]([C])=C([C])[C]1[C][C]C([C])=[C]C1=O;179.1064:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];180.1092:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];181.1119:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];219.1372:[C]([C][C]=C([C])[C]1[C][C](C([C])=[C]C1=O)[O])=[C][C] 234.161979944 CNP0417573 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BFOSUQZIPYHFHA 316.8183056452917 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0417573 0.9026370171672945
0.967801961054711 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3 448.0;1156.0;348.0;1156.0;1044.0;960.0;972.0;796.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])C([C])=[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]([C])=[C][C][C](C([C])=[C])[O];135.0786:[C]([C])=C1[C][C]C([C])=[C]C1=O;141.0915:[C]([C])C([C])=C([C][C][O])[C]=O;159.0807:[C]([C])C([C])=C1[C][C]C([C])=[C]C1=O;161.0962:[C]([C])C([C])=C1[C][C]C([C])=[C]C1=O;179.1064:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];180.1092:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];181.1119:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];219.1372:[C]([C][C]C([C])=C1[C][C](C([C])=[C]C1=O)[O])=[C][C] 234.161979944 CNP0127031 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XYLPDPPGAMCDQW 316.51793188345613 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0127031 0.8994286474515212
0.9667343019721832 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-13(4)15(17)7-5-12(3)6-8-15/h5,9-10,17H,6-8H2,1-4H3 448.0;1160.0;348.0;908.0;712.0;808.0;796.0;1044.0;1244.0;1044.0;448.0;796.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]([C])=[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C([C])(=[C][C]=O)C([C])([C])[O];125.0601:C([C])(=[C][C]=O)C([C])([C])[O];125.0955:C([C])([C])=[C]C([C]=[C][C])=O;135.0786:[C]1[C]=[C][C][C]C1(C([C])=[C])[O];141.0915:[C]([C])C([C])(C([C])=[C][C]=O)[O];159.0807:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;161.0962:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;179.1064:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];180.1092:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];181.1119:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];219.1372:[C]1[C]=C([C])[C][C]C1(C([C])=[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0425552 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWUWKGDMPZLWFL 316.168755855346 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0425552 0.8967346198085459
0.966607318113099 InChI=1S/C15H22O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13/h6-8,10,16-17H,5,9H2,1-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;348.0;1572.0;1672.0;1572.0;1572.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];107.0502:[c]1[c]c([C])c([c][c]1)[O];111.0452:c([c])([c][c][O])[C]([C])[O];123.0439:[c]([c])c([c][c][O])[C]([C])[O];125.0601:c([c])([c][c][O])C([C])([C])[O];125.0955:[C]([C][C]C([C])([c])[O])=[C][C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C])C([C])(c([c])[c][c][O])[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];180.1092:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];181.1119:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];219.1372:[C]([C][C]C([C])(c1[c][c]c([C])c([c]1)[O])[O])=[C][C] 234.161979944 CNP0282118 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MQUZJXUZJHUOSQ 316.12722600721867 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0282118 0.9865812687399478
0.9650683967113736 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3 448.0;348.0;348.0;348.0;708.0;1285.0;348.0;696.0;972.0;448.0;896.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:[C]([C])[C]=[C];95.0482:C(#[C])[C]=[C][C][C][O];95.0864:[C]([C])[C]=[C][C][C]=[C];107.0502:C(#[C])[C]=[C][C][C][C][O];111.0452:[C]([C])=[C][C][C]([C][O])[O];125.0601:C(#[C])[C]=[C][C][C]([C][O])[O];125.0955:[C]([C])=[C][C][C]=[C][C][C][O];135.0786:C(#[C])[C]=[C][C][C][C]([C][C])[O];141.0915:C(#[C])[C]=[C][C][C]([C]([C])[O])[O];157.121:[C]([C])=[C][C][C]=[C][C][C]([C][O])[O];159.0807:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C])[O];161.0962:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C])[O];179.1064:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];180.1092:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];181.1119:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];219.1372:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C][C]=[C][C])[O])[O] 234.161979944 CNP0228444 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IAEFGPNTEIJHNJ 315.623924465161 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0228444 0.8884967569556986
0.9631519283160842 InChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,16)12-7-6-11(3)9-13(12)17-14/h5,8-9,12-13,16H,6-7H2,1-4H3 448.0;1256.0;348.0;1256.0;808.0;708.0;1256.0;1044.0;1244.0;1044.0;708.0;1044.0;708.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C]=[C][C])=[C][O];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]([C]=C([C])[C])=[C][O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C]=[C][C])=[C][C]([C])[O];111.0452:[C]1[C]C([C])(C(=[C])O1)[O];123.0439:[C]1([C])[C]OC(=[C])C1([C])[O];125.0601:[C]1([C])[C]OC(=[C])C1([C])[O];125.0955:[C]([C]=C([C])[C])=[C][C]([C])[O];135.0786:[C]1[C]C([C])=[C][C]([C]1)O[C]=[C];141.0915:[C]([C]=C([C])[C])=C([C]([C])[O])[O];159.0807:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C])O2;161.0962:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C])O2;179.1064:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];180.1092:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];181.1119:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C][C]=[C][C])O2)[O] 234.161979944 CNP0359229 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ORTJVSXUILUUMF 314.9971468418382 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0359229 0.9053316910664282
0.9608040714321536 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,12-13,15,17H,3,8-9H2,1-2,4H3 448.0;348.0;708.0;1160.0;796.0;1044.0;1244.0;908.0;1244.0;348.0;796.0;1308.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]1=[C]C(=[C])[C][C][C]1;93.037:[C]1=[C][C][C]([C][C]1)[O];95.0482:[C]=[C]C(=[C])[C]([C])[O];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C](=[C])[C][C]([C])[C][C]=O;117.0714:[C]1=[C]C(=[C])[C][C][C]1[C][C];125.0601:[C]([C])([C][C]=O)[C][C][C][O];125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1=[C]C(=[C])[C]([C][C]1[C][C])[O];141.0915:[C]([C])([C]C([C])=O)[C][C][C][O];159.0807:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;161.0962:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;179.1064:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];180.1092:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];181.1119:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];219.1372:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0161890 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PMJSCQFALQJUCS 314.2292843708321 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0161890 0.899495607974179
0.9580127023135698 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3 448.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1244.0;1044.0;1244.0;1044.0;348.0;796.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:[C]([C])([C][C]=O)[C][C]=O;123.0439:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0601:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;141.0915:[C]([C])[C]([C]([C])[C][C]=O)[C]=O;161.0962:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C])=O;179.1064:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;180.1092:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;181.1119:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C]1[C]([C])[C]C([C]=[C][C])=O)=O 234.161979944 CNP0161851 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GJMJFKHIALXTFH 313.3163720022989 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0161851 0.8845275779649764
0.9545414320292034 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3 448.0;1256.0;348.0;1244.0;1268.0;1068.0;796.0;1432.0;348.0;712.0;612.0;1156.0;1056.0;1508.0;1268.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])C(=[C][C]=O)[C];95.0482:[C]([C])C(=[C][C]=O)[C];95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C][C][C]C(=[C][C]=O)[C];111.0452:[C]([C])C1=[C]C(=O)O[C]1;123.0439:[C][C][C]C1=[C]C(=O)O[C]1;125.0601:[C][C][C]C1=[C]C(=O)O[C]1;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:[C]([C][C][C]=[C][C]=O)=C([C])[C];141.0915:[C]([C][C][C][C]O[C]=O)=[C][C];161.0962:[C]([C])C([C])=[C][C][C]C(=[C][C]=O)[C];179.1064:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;180.1092:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;181.1119:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;219.1372:[C]([C][C]C([C])=[C][C][C]C1=[C]C(=O)O[C]1)=[C][C] 234.161979944 CNP0258996 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FNHHDLJGCKAXKZ 312.1810991514165 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258996 0.9022413025680149
0.9492421844553514 InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3 448.0;348.0;348.0;908.0;1672.0;1772.0;1772.0;1672.0;708.0;696.0;1572.0;1324.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[c]1[c]c([C])[c][c][c]1;95.0482:C([C])([C])=[C][C][C][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]([c])c([c])[C]([C])[C][O];111.0452:[C]([C])([c][c])[C]([C][O])[O];125.0601:[C]([C])(c([c])[c])[C]([C][O])[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:[c]1[c][c][c][c]c1[C]([C])[C][O];141.0915:[C]([C])=[C][C]([C]([C]([C])[c])[O])[O];157.121:C([C])([C])=[C][C]([C]([C]([C])[c])[O])[O];159.0807:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];161.0962:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];179.1064:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];180.1092:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];181.1119:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];219.1372:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C]([C]=[C][C])[O])[O] 234.161979944 CNP0279263 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CIGQSFSQDIHCFO 310.4479895379723 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0279263 0.9296839233137497
0.94149490314769 InChI=1S/C15H22O2/c1-12(2)7-8-15(16)13(3)5-4-6-14-9-10-17-11-14/h5,7,9-11,15-16H,4,6,8H2,1-3H3 448.0;348.0;1772.0;2036.0;348.0;1672.0;712.0;2034.0;696.0;348.0;1803.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c][c])=[C][C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C]=[C][C])[C](C([C])=[C])[O];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];141.0915:[C]([C][C][c][c]o)=C([C])[C][O];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];180.1092:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];181.1119:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C][C]=[C][C])[O] 234.161979944 CNP0245145 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YDZSKSNVPYIKRS 307.9142547906817 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0245145 0.8849650025597179
0.9345107657674544 InChI=1S/C15H22O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6-8,10-11,17H,1,9H2,2-5H3 448.0;1160.0;348.0;908.0;796.0;696.0;808.0;796.0;448.0;696.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C](=[C])[C]([C])[C][C]=[C];93.037:[C](=[C])C([C])=[C][C]=O;95.0482:[C](=[C])C([C])=[C][C]=O;95.0864:[C](=[C])[C]([C])[C][C]=[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:C([C])([C])=[C]C([C]=[C][C])=O;135.0786:[C](=[C])C([C])=[C]C([C]=[C][C])=O;159.0807:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C]=O;161.0962:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C]=O;179.1064:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];180.1092:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];181.1119:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];219.1372:[C](=[C])C([C])([C][C]=[C]C([C])=[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0229232 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VJTLYZMVAHGVGD 305.6301049247598 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0229232 0.8690144604776272
0.9332351208863124 InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3 448.0;1244.0;348.0;1244.0;796.0;1408.0;1244.0;1044.0;1244.0;1044.0;696.0;796.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]=[C]C([C][C][C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]([C])[C]C([C]=[C][C])=O;111.0452:[C]([C])([C][C]=O)[C][C]=O;123.0439:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0601:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1[C][C]=[C]C([C][C]([C])[C]1)=O;141.0915:[C]([C])[C]([C]([C])[C][C]=O)[C]=O;161.0962:[C]1[C]C([C])=[C][C][C][C]([C])[C]1[C]=O;179.1064:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;180.1092:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;181.1119:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C][C]([C])[C]1C([C]=[C][C])=O)=O 234.161979944 CNP0094894 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QSEXTUGQYXMUHW 305.21290750644005 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0094894 0.869488546218862
0.9313849902130844 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11,15-16H,4,6,10H2,1-3H3 448.0;348.0;1772.0;2036.0;348.0;1572.0;712.0;2034.0;696.0;348.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c])=C([C])[C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C])=[C][C]([C]C([C])=[C])[O];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];180.1092:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];181.1119:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C]([C]=[C][C])[O] 234.161979944 CNP0324884 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MVZKYMKFORAEQU 304.60782551862707 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0324884 0.879891162405388
0.9197876027544206 InChI=1S/C15H22O2/c1-6-9(2)14(16)17-13-11-8-7-10(3)12(13)15(11,4)5/h6-7,11-13H,8H2,1-5H3 448.0;348.0;1256.0;1256.0;1056.0;1256.0;796.0;1244.0;1044.0;1320.0;808.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:[C]([C])=[C][C];91.0535:[C]1[C]=C([C])[C][C][C]1;95.0482:[C]1([C]C([C])([C])[C]1)[O];95.0864:[C]1([C])[C][C]C1([C])[C];107.0502:[C]1[C]=C([C])[C][C]([C]1)[O];111.0452:[C]([C])=C([C])C(=O)O[C];123.0439:[C]1([C]C([C])([C])[C]1)O[C]=O;125.0601:[C]1([C]C([C])([C])[C]1)O[C]=O;125.0955:[C]([C])[C]1[C]([C]C1([C])[C])[O];135.0786:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];141.0915:[C]1([C])[C]([C]C1([C])[C])O[C]=O;161.0962:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C];179.1064:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;180.1092:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;181.1119:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;219.1372:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC(C([C])=[C])=O 234.161979944 CNP0394193 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBIYGXBPWHLVBE 300.81492031551403 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0394193 0.888263842849561
0.9083509296526096 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)12-8-13(16)15(4)14(9-12)17-15/h6,12,14H,3,5,7-9H2,1-2,4H3 448.0;1244.0;348.0;1244.0;1044.0;696.0;1244.0;696.0;348.0;1144.0;1068.0;1244.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C](=[C])[C][C][C]=O;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C]([C])C(=[C])[C][C][C]=O;111.0452:[C]1[C]C([C]2[C]([C]1)O2)=O;125.0601:[C]1[C]C(C2([C])[C]([C]1)O2)=O;125.0955:[C]([C])C(=[C])[C]([C][C]=O)[C];135.0786:[C](=[C])[C]1[C]C([C]([C])[C][C]1)=O;161.0962:[C]([C][C]C(=[C])[C]([C][C]=O)[C])=[C][C];179.1064:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;180.1092:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;181.1119:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;219.1372:[C]([C][C]C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O)=[C][C] 234.161979944 CNP0302893 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ASPDWBKRRVOIEC 297.07457646059214 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0302893 0.8683457974473534
0.9005350002850776 InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3 348.0;796.0;348.0;908.0;1044.0;796.0;808.0;796.0;1684.0;1044.0;1144.0;448.0;796.0;2251.0;908.0;708.0;808.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]1[c]c([C])o[c]1;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:c1([c]c([C])o[c]1)[C];95.0482:[C]1[C]=[C][C]([C][C]1)[O];95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]([C])[C]c1[c][c][c]o1;117.0714:[C]1[C]=C([C])[C][C][C]1[c][c];123.0439:[C]([C][C][O])c1[c][c]o[c]1;125.0601:[C]([C][C][O])c1[c][c]o[c]1;125.0955:[C]([C])([C])[C]c1[c][c][c]o1;135.0786:[C]([C])([C])[C]c1[c]c([c]o1)[C];141.0915:C([C])(=[C])[C]([C][C][c][c]o)[O];157.0608:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;159.0807:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;161.0962:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;179.1064:[C]1[C]=C([C])[C]([C][C]1c2[c][c]o[c]2)[O];180.1092:[C]([C])([C])[C]c1[c]c([c]o1)[C][C][C][O];181.1119:[C]([C])([C])[C]c1[c]c([c]o1)[C][C][C][O];219.1372:[C]1[C]=C([C])[C]([C][C]1c2[c]c([C][C][C])o[c]2)[O] 234.161979944 CNP0232470 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SNMIMWYZCXBQQW 294.51839048586817 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0232470 0.8708454660300045
0.8866055918253797 InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 348.0;348.0;348.0;1297.0;1197.0;708.0;696.0;808.0;796.0;696.0;1291.0;708.0;1185.0;937.0;1291.0;1091.0;448.0;837.0;937.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]C#CC#[C];93.037:C([C])#C[C][C][C][O];95.0482:C([C])#C[C][C][C][O];107.0502:C(#[C])C#C[C][C][C][O];111.0452:C(#[C])[C][C][C]O[C]=O;117.0714:[C]([C])C#CC#C[C][C][C];123.0439:C(#[C])[C][C][C]OC([C])=O;125.0601:C(#[C])[C][C][C]OC([C])=O;125.0955:[C]([C])[C]O[C][C][C]([C])[C];135.0786:[C]([C])C#CC#C[C][C][C][O];141.0915:[C]([C])[C][C]OC([C][C][C])=O;157.121:[C]([C])[C][C]OC([C][C]([C])[C])=O;159.0807:[C]([C])[C]C#CC#C[C][C][C]O[C];161.0962:[C]([C])[C]C#CC#C[C][C][C]O[C];179.1064:[C]([C])[C]C#CC#C[C][C][C]O[C]=O;180.1092:C([C])#C[C][C][C]OC([C][C]([C])[C])=O;181.1119:C([C])#C[C][C][C]OC([C][C]([C])[C])=O;219.1372:[C]([C])C#CC#C[C][C][C]OC([C][C]([C])[C])=O 234.161979944 CNP0279487 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H15O-2H]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NVMLEKVHEUTCIU 289.9628019094422 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0279487 0.8436986032028032
0.8821214674740709 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3 348.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1044.0;1144.0;1291.0;1044.0;1144.0;348.0;348.0;1291.0;1091.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C][C]=[C])=O;111.0452:C(=[C])([C][C]=O)[C][C]=O;117.0714:[C]1[C]C([C])=[C][C][C]1[C]=[C];123.0439:C(=[C])([C]C([C])=O)[C][C]=O;125.0601:C(=[C])([C]C([C])=O)[C][C]=O;125.0955:[C]([C])([C])[C]C([C][C]=[C])=O;135.0786:[C]1[C]C([C])=[C]C([C]1[C]=[C])=O;159.0807:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C])=O;161.0962:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C])=O;179.1064:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C]=O)=O;180.1092:[C]([C])([C])[C]C([C]C(=[C])[C]([C])[C]=O)=O;181.1119:[C]([C])([C])[C]C([C]C(=[C])[C]([C])[C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C]1C(=[C])[C]C([C][C][C])=O)=O 234.161979944 CNP0326135 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WNGWJVAIJTYKCV 288.49627691455817 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0326135 0.8409563880175996
0.8711285992890604 InChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3 348.0;1244.0;348.0;1504.0;1244.0;1044.0;708.0;1244.0;1144.0;1044.0;1056.0;708.0;696.0;708.0;1268.0;1068.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C1(=[C])[C][C]O[C]1;91.0535:[C]([C])=[C][C][C][C]=[C];93.037:C1(=[C])[C]([C])[C]O[C]1;95.0482:C1(=[C])[C]([C])[C]O[C]1;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])[C]1C(=[C])[C]O[C]1;111.0452:C1(=[C])[C][C]O[C]1[C]=O;123.0439:C1(=[C])[C][C]O[C]1C([C])=O;125.0601:[C]([C])[C]C([C]([C]=[C])[O])=O;125.0955:[C]([C])([C])[C]C([C][C]=[C])=O;135.0786:[C]1[C][C]=[C][C]2[C]1C(=[C])[C]O2;141.0915:[C]([C])([C])[C]C([C]([C]=[C])[O])=O;159.0807:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C]=O;161.0962:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C]=O;179.1064:[C]1[C]C([C])=[C][C]2[C]1C(=[C])[C]([C]=O)O2;180.1092:[C]([C])([C])[C]C([C]1C(=[C])[C]([C])[C]O1)=O;181.1119:[C]([C])([C])[C]C([C]1C(=[C])[C]([C])[C]O1)=O;219.1372:[C]1[C]C([C])=[C][C]2[C]1C(=[C])[C](C([C][C][C])=O)O2 234.161979944 CNP0326682 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IHICBXCECHBHGF 284.9010786783456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0326682 0.8608177092847714
0.868622215898074 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-6,9-10,12,17H,7-8H2,1-4H3 348.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;708.0;1672.0;1572.0;1572.0;348.0;1772.0;908.0;708.0;808.0;448.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[C]([C])([C][C]=O)[c][c][c][O];125.0601:[C]([C])([C][C]=O)[c][c][c][O];125.0955:[C]([C])[C]C([C][C]([C])[c])=O;135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C])([C]C([C])=O)[c][c][c][O];157.0608:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;159.0807:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;161.0962:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;179.1064:[c]1[c]c([C])c([c]c1[C]([C])[C][C]=O)[O];180.1092:[C]([C])([C])[C]C([C][C]([C])[c][c][c][O])=O;181.1119:[C]([C])([C])[C]C([C][C]([C])[c][c][c][O])=O;219.1372:[c]1[c]c([C])c([c]c1[C]([C])[C]C([C][C][C])=O)[O] 234.161979944 CNP0323402 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VLJVBISZYRTNJO 284.08137039158254 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0323402 0.9240868622632897
0.8634652176059687 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h7-9,11,16-17H,3-6,10H2,1-2H3 348.0;1672.0;348.0;1672.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1772.0;1572.0;896.0;696.0;796.0;448.0;1160.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[c]c([c])[O];91.0535:[C]([C])C(=[C])[c][c][c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C]=[C])[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C][C][C]C(=[C])[c]c([c])[O];135.0786:[C]([C])C(=[C])c([c][c])c([c])[O];157.0608:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];159.0807:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];161.0962:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];179.1064:[C]([C])C(=[C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C][C]c1[c][c]c([c]c1[O])[C][O];181.1119:[C][C][C]C(=[C])c([c][c][c][C][O])[c][O];219.1372:[C]([C][C]C(=[C])c1[c][c]c([c]c1[O])[C][O])[C][C] 234.161979944 CNP0286021 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JNLUDAPAVJCDDS 282.39478315594107 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0286021 0.9242408084565833
0.8573943272906445 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3 348.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1244.0;1044.0;1144.0;348.0;696.0;1291.0;1091.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:C([C])(=[C]C([C])=O)[C][C];123.0439:C([C])(=[C][C]=O)[C][C][C]=O;125.0601:C([C])(=[C][C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]C([C]=[C][C])=O;135.0786:[C]1[C]=[C]C([C][C]1C([C])=[C])=O;159.0807:[C]1[C]=C([C])C([C][C]1C([C])=[C][C])=O;161.0962:[C]1[C]=C([C])C([C][C]1C([C])=[C][C])=O;179.1064:[C]1[C]=C([C])C([C][C]1C([C])=[C][C]=O)=O;180.1092:[C]([C])([C])[C]C([C]=C([C])[C][C][C]=O)=O;181.1119:[C]([C])([C])[C]C([C]=C([C])[C][C][C]=O)=O;219.1372:[C]1[C]=C([C])C([C][C]1C([C])=[C]C([C][C][C])=O)=O 234.161979944 CNP0231338 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KXTCYNARSLCXMW 280.4093091389184 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0231338 0.8238284808397631
0.8532556234394502 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3 348.0;1672.0;348.0;1672.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1772.0;1172.0;896.0;696.0;796.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c][c][c][O];91.0535:[C]([C])=C([C])[c][c][c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C][C][C]=C([C])[c]c([c])[O];135.0786:[c]1[c]c([c]c(c1[C][C])[O])[C];157.0608:[C][C][C]=C([C])c1[c][c][c][c]c1[O];159.0807:[C][C][C]=C([C])c1[c][c][c][c]c1[O];161.0962:[C][C][C]=C([C])c1[c][c][c][c]c1[O];179.1064:[C]([C])=C([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C]=C([C])c([c][c][c][C][O])[c][O];181.1119:[C][C][C]=C([C])c([c][c][c][C][O])[c][O];219.1372:[C]([C][C]=C([C])c1[c][c]c([c]c1[O])[C][O])[C][C] 234.161979944 CNP0146949 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NWPUHDAIOGMKFI 279.0557533120315 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0146949 0.8949983958580483
0.8524395461084284 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-13-10-14(16)12-15(17)11-13/h7-8,10-12,16-17H,2-6,9H2,1H3 348.0;1584.0;348.0;1672.0;808.0;1572.0;796.0;808.0;448.0;348.0;448.0;1772.0;1572.0;908.0;708.0;808.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])[c]c([c])[O];91.0535:[C]([C])=[C][C]c([c])[c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[C](=[C])[C][c][c][c][O];95.0864:[C]([C])[C][C][C][C]=[C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:[c]1[c]c([c]c([c]1)[O])[O];123.0439:c1([C])[c]c([c]c([c]1)[O])[O];125.0601:c1([C])[c]c([c]c([c]1)[O])[O];125.0955:[C]([C])[C]=[C][C][c][c][c][O];135.0786:[C]([C])[C]=[C][C][c][c]c([c])[O];157.0608:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];159.0807:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];161.0962:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];179.1064:[C]([C])[C]=[C][C]c1[c]c([c]c([c]1)[O])[O];180.1092:[C]([C])[C][C]=[C][C][c][c]c([c][c][O])[O];181.1119:[C]([C])[C][C]=[C][C][c][c]c([c][c][O])[O];219.1372:[C]([C])[C][C][C][C]=[C][C]c1[c]c([c]c([c]1)[O])[O] 234.161979944 CNP0233218 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VKWFGJNPZKSIEL 278.7888566539689 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0233218 0.8810083894219148
0.8523997547374866 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 348.0;1684.0;348.0;360.0;708.0;908.0;360.0;1572.0;896.0;1572.0;1303.0;1191.0;1572.0;1324.0;1291.0;1091.0;448.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c][c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:[C]([C])[C]C(=O)O[c][c];123.0439:[c]1[c][c][c][c]c1O[C]=O;125.0601:[C]([C])[C][C]C(=O)O[c][c];125.0955:[C]([C])[C][C][C][C][C][C][O];135.0786:[c]1[c]c([C])[c][c]c1O[C][C];141.0915:[C]([C])[C][C][C][C]C(=O)O[c];157.121:[C]([C])[C][C][C][C][C]C(=O)O[c];159.0807:[C]([C])[C][C]Oc1[c][c]c([C])[c][c]1;161.0962:[C]([C])[C][C]Oc1[c][c]c([C])[c][c]1;179.1064:[C]([C])[C]C(=O)Oc1[c][c]c([C])[c][c]1;180.1092:[C]([C])[C][C][C][C][C]C(=O)Oc([c])[c];181.1119:[C]([C])[C][C][C][C][C]C(=O)Oc([c])[c];219.1372:[C]([C])[C][C][C][C]C(=O)Oc1[c][c]c([C])[c][c]1 234.161979944 CNP0002791 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H7]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H4O2+2H]+H+;125.0601:[C7H9O2]+;125.0955:[C8H15O-2H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ALRYNTSLFYRKGF 278.7758429559768 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0002791 0.8754257445381532
0.8516121547990673 InChI=1S/C15H22O2/c1-4-5-8-16-10-15(11-17-15)14-7-6-12(2)9-13(14)3/h6-7,9H,4-5,8,10-11H2,1-3H3 360.0;1672.0;348.0;696.0;1672.0;1572.0;1324.0;1572.0;1572.0;1056.0;1672.0;1572.0;1932.0;896.0;1224.0;2132.0;1256.0;360.0;460.0;1256.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])[c][C]1[C]O1;91.0535:[c]1[c][c][c]c([C])[c]1;93.037:[c]([C])c([c])[C]1[C]O1;95.0482:[c]([C])c([c])[C]1[C]O1;95.0864:[c][c]c([C])[c][c][C];107.0502:c([C])([c])c([c])[C]1[C]O1;111.0452:[c]([c])C1([C]O[C])[C]O1;117.0714:[c]1[c]c([C])[c]c([C])c1[C];123.0439:[c]([c])[c]C1([C]O[C])[C]O1;125.0601:[C]([C])O[C]C1([C]O1)[c][c];125.0955:[C]([C])[C][C]O[C][C][c][c];135.0786:[c]1[c][c][c]c([C])c1[C]2[C]O2;141.0915:[C]([C])[C][C]O[C]C1([C]O1)[c];157.121:[C]([C])[C][C]O[C][C]([c][c][C])[O];159.0807:[c]1[c]c([C])[c]c([C])c1[C][C]O[C];161.0962:[c]1[c]c([C])[c]c([C])c1C2([C])[C]O2;179.1064:[c]1[c]c([C])[c]c([C])c1C2([C][O])[C]O2;180.1092:[c]1[c]c([C])[c]c([C])c1[C]([C]O[C])[O];181.1119:[C]([C])[C][C]O[C]C1([C]O1)c([c])[c][C];219.1372:[C]([C])[C]O[C]C1([C]O1)c2[c][c]c([C])[c]c2[C] 234.161979944 CNP0278630 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H13O2]+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QSBPKEIAKIHAOB 278.5182597791579 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0278630 0.860694106414796
0.8413126669990099 InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 348.0;348.0;348.0;1784.0;1584.0;1303.0;1684.0;1572.0;1572.0;1572.0;1291.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c])[C][C][O];95.0482:[c]([c])c([c])[C][C][O];95.0864:[C]([C])[C][C][C][C][C];107.0502:[c]([c])c([c][c])[C][C][O];111.0452:[c]([c])[c][C][C]O[C]=O;123.0439:[c]([c])c([c])[C][C]O[C]=O;125.0601:[C]([C])C(=O)O[C][C][c][c];125.0955:[C]([C])[C][C][C][C][C]O[C];135.0786:[c]1[c][c][c]c([c]1)[C][C]O[C];141.0915:[C]([C])[C][C][C]C(=O)O[C][C];157.121:[C]([C])[C][C][C][C]C(=O)O[C][C];159.0807:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];161.0962:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];179.1064:[c]1[c][c][c]c([c]1)[C][C]OC([C][C])=O;180.1092:[C]([C])[C][C][C]C(=O)O[C][C][c][c][c];181.1119:[C]([C])[C][C][C][C]C(=O)O[C][C][c][c];219.1372:[C]([C])[C][C][C]C(=O)O[C][C]c1[c][c][c][c][c]1 234.161979944 CNP0176650 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H13-2H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H15O-2H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA YMPDQHXHLKFWNN 275.1498303802545 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0176650 0.8534501578766291
0.8393576233742676 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3 348.0;1572.0;348.0;348.0;448.0;1191.0;1672.0;448.0;1672.0;796.0;1191.0;908.0;708.0;808.0;448.0;1572.0;1672.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c]c([c])[C]=O;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([c][c]c1[O])[C];111.0452:[c]([c][c]C([C])=O)[c][O];123.0439:[c]1[c]c([c][c]c1[O])[C]=O;125.0601:[C]([C])C([c][c][c][c][O])=O;125.0955:[C]([C])[C][C][C][C][C][C]=O;135.0786:[C]([C])[C]c1[c][c]c([c][c]1)[O];157.0608:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;159.0807:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;161.0962:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;179.1064:[C]([C])[C][C]C(c1[c][c]c([c][c]1)[O])=O;180.1092:[C]([C])[C][C][C][C]C([c][c][c][c][O])=O;181.1119:[C]([C])[C][C][C][C]C([c][c][c][c][O])=O;219.1372:[C]([C])[C][C][C][C][C]C(c1[c][c]c([c][c]1)[O])=O 234.161979944 CNP0227218 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JZBXYOOARNRUME 274.51043679587804 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0227218 0.9189779844107903
0.8358997588275051 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-7-6-12(5)9-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1224.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1324.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][C])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c]c([C])[c])[c][O];95.0482:[c]([c]c([C])[c])[c][O];95.0864:[C]([C])([C])[c][c][c][C];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:[C]([C])[C]C(=O)O[c][c];117.0714:[c]1[c]c([C])[c]c([C][C])[c]1;123.0439:[c]([c][c][C])[c]OC([C])=O;125.0601:[C]([C])([C])[C]C(=O)O[c][c];125.0955:[C]([C])([C])c([c][c][C])[c][O];135.0786:[c]1[c]c([C])[c]c([C][C])c1[O];141.0915:[c]([c])[c]OC([C][C]([C])[C])=O;159.0807:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C];161.0962:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C];179.1064:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C]=O;180.1092:[c]([c]c([C])[c])[c]OC([C][C]([C])[C])=O;181.1119:[C]([C])([C])[C]C(=O)Oc([c])[c][C]([C])[C];219.1372:[c]1[c]c([C])[c]c([C]([C])[C])c1OC([C][C][C])=O 234.161979944 CNP0310733 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UUWAUYJLHCWFPZ 273.3795482679383 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0310733 0.9140790126507025
0.8352400177093431 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])[C]OC([c][c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C][C]OC([c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C][C][C][C][C]O[C]=O;157.121:[C]([C])[C][C][C][C][C][C]O[C]=O;159.0807:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;161.0962:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;180.1092:[C]([C])[C][C][C][C][C]OC([c][c][c])=O;181.1119:[C]([C])[C][C][C][C][C][C]OC([c][c])=O;219.1372:[C]([C])[C][C][C][C][C]OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0121457 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA VECVSKFWRQYTAL 273.1637810937619 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0121457 0.8514640730168261
0.8352400177093431 InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])([C])OC([c][c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C]([C])OC([c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C][C][C][C]([C])O[C]=O;157.121:[C]([C])[C][C][C][C][C]([C])O[C]=O;159.0807:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C][C];161.0962:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C][C];179.1064:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C][C];180.1092:[C]([C])[C][C][C][C]([C])OC([c][c][c])=O;181.1119:[C]([C])[C][C][C][C][C]([C])OC([c][c])=O;219.1372:[C]([C])[C][C][C][C]([C])OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0179635 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA WARXKCSTKHDFFE 273.1637810937619 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0179635 0.8514640730168261
0.8340320339935833 InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3 348.0;348.0;348.0;1684.0;1684.0;1784.0;1572.0;1672.0;1572.0;1291.0;360.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];95.0482:[c]([c])[c][C][C][C][O];95.0864:[c]([c])c([c])[C][C][C];107.0502:[c]([c])c([c])[C][C][C][O];111.0452:[C]([C][C]O[C]=O)[c][c];123.0439:[c]([c])[c][C][C][C]O[C]=O;125.0601:[c]([c])[c][C][C][C]O[C]=O;125.0955:[C]([C])[C][C][C][C]O[C][C];135.0786:[c]1[c][c][c]c([c]1)[C][C][C][O];141.0915:[C]([C])[C][C]C(=O)O[C][C][C];157.121:[C]([C])[C][C][C]C(=O)O[C][C][C];159.0807:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C];161.0962:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C];179.1064:[c]1[c][c][c]c([c]1)[C][C][C]OC([C])=O;180.1092:[C]([C])[C][C]C(=O)O[C][C][C][c][c][c];181.1119:[C]([C])[C][C][C]C(=O)O[C][C][C][c][c];219.1372:[C]([C])[C][C]C(=O)O[C][C][C]c1[c][c][c][c][c]1 234.161979944 CNP0381082 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H15O-2H]+;135.0786:[C9H11O]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA RSOGLEKUVSFLMO 272.76871214076607 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0381082 0.8672703374461891
0.8338077837139305 InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1672.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1672.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:c([C])([c])[c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][c][O];95.0482:[c][c]c([C])[c][c][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C])C(=O)O[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[c][c]c([C])[c][c]O[C]=O;125.0601:[C]([C])[C]([C])C(=O)O[c][c];125.0955:[C]([C])([C])[c]c([c][c][C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C])[c][c]OC([C][C])=O;159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C]=O;180.1092:[C]([C])[C]([C])C(=O)O[c][c]c([C])[c][c];181.1119:[C]([C])[C]([C])C(=O)O[c]c([c])[C]([C])[C];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C])OC([C]([C])[C])=O 234.161979944 CNP0244092 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NBUBCJBQVQEAAC 272.6953714805936 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0244092 0.8999140834041156
0.8335212126543786 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1672.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1772.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][c][O];95.0482:[c][c]c([C])[c][c][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])[C]C(=O)O[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:c([C])([c])[c][c]OC([C])=O;125.0601:[C]([C])([C])[C]C(=O)O[c][c];125.0955:[C]([C])([C])[c]c([c][c][C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])[C]C(=O)O[c][c][c][C];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C]=O;180.1092:[c][c]c([C])[c][c]OC([C][C]([C])[C])=O;181.1119:[C]([C])([C])[C]C(=O)O[c]c([c])[C]([C])[C];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C])OC([C][C][C])=O 234.161979944 CNP0260408 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NZIACPHCVAFJBR 272.6016489187916 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0260408 0.8997448220700793
0.8237934521035156 InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1672.0;460.0;1572.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])[C][C]OC([c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C][C]OC([c][c])=O;141.0915:[C]([C])[C]([C][C][C])[C]O[C]=O;157.121:[C]([C])[C][C][C]([C][C])[C]O[C]=O;159.0807:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;161.0962:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;180.1092:[C]([C])[C]([C][C][C])[C]OC([c][c][c])=O;181.1119:[C]([C])[C][C][C]([C][C])[C]OC([c][c])=O;219.1372:[C]([C])[C]([C][C][C])[C]OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0127810 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA UADWUILHKRXHMM 269.4202019127728 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0127810 0.8448069520516768
0.8211027116218007 InChI=1S/C15H22O2/c1-2-3-4-5-9-12-14(15(16)17)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,16,17) 348.0;348.0;796.0;1572.0;696.0;1572.0;1572.0;1191.0;796.0;908.0;348.0;708.0;808.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];111.0452:[C]([C])[C]([c][c])C(=O)[O];117.0714:[c]1[c][c][c]c([c]1)[C][C][C];123.0439:[c]([c])c([c][c])[C]C(=O)[O];125.0601:[C]([C])[C][C]([c][c])C(=O)[O];135.0786:[c]1[c][c][c]c([c]1)[C]([C])[C][O];141.0915:[C]([C])[C][C][C][C][C]C(=O)[O];157.0608:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;157.121:[C]([C])[C][C][C][C][C][C]C(=O)[O];159.0807:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;161.0962:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;179.1064:[c]1[c][c][c]c([c]1)[C]([C][C][C])C(=O)[O];180.1092:[C]([C])[C][C][C][C][C]([c][c][c])C(=O)[O];181.1119:[C]([C])[C][C][C][C][C][C]([c][c])C(=O)[O];219.1372:[C]([C])[C][C][C][C][C](c1[c][c][c][c][c]1)C(=O)[O] 234.161979944 CNP0086325 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H5+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.0608:[C11H11O-2H]+;157.121:[C9H17O2]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA COYMEIBAQDZJCT 268.54019996322177 57.0694_99.9;91.0535_48.6;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0086325 0.8615025873574306
0.8203699873901126 InChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3 696.0;1044.0;348.0;1592.0;796.0;696.0;1044.0;1044.0;1144.0;796.0;696.0;1044.0;1044.0;1656.0;1256.0;1492.0;1056.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;91.0535:C([C])([C])=C([C])[C]=[C];93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])=[C][C][C]([C])[C];107.0502:C([C])([C])=[C][C]=[C][C]=O;111.0452:[C]1=[C]C([C][C]1[C][O])=O;123.0439:[C]1([C])C([C]=[C][C]1[C][O])=O;125.0601:[C]1([C])C([C]=[C][C]1[C][O])=O;125.0955:[C]([C])=[C][C]C([C])([C])[C][O];135.0786:C([C])([C])=[C][C]=[C]C([C][C])=O;141.0915:[C]([C])([C]=O)[C][C]([C]([C])[C])[O];157.0608:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C])=O;157.121:[C]([C])([C]=O)[C][C](C([C])([C])[C])[O];159.0807:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C])=O;161.0962:C([C])([C])=C([C])C1=[C]C([C]([C])[C]1)=O;179.1064:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C][O])=O;180.1092:[C]1([C])C([C]=[C][C]1[C](C([C])([C])[C])[O])=O;181.1119:[C]1([C])C([C]=[C][C]1[C](C([C])([C])[C])[O])=O;219.1372:[C]([C])=C1[C]C([C])([C])[C]([C]2[C]([C])C([C]=C12)=O)[O] 234.161979944 CNP0072273 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.0608:[C11H11O-2H]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XLMGTEHJZGGSIZ 268.30056378992646 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0072273 0.8153684142311287
0.8154924515815659 InChI=1S/C15H22O2/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-11,13H,3-6,12H2,1-2H3 348.0;1324.0;348.0;1203.0;708.0;908.0;460.0;1672.0;460.0;1772.0;1572.0;1672.0;1291.0;796.0;448.0;1572.0;1672.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c]c([c])[C]=O;91.0535:[c]1[c]c([c][c][c]1)[C];93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([c][c][c]1)[C]=O;111.0452:[c]([c][c][C]=O)[c]O[C];123.0439:[c]1[c]c([c][c]c1[O])[C]=O;125.0601:[c]([c][c][C]=O)c([c])O[C];125.0955:[C]([C])[C]([C][C])[C]O[c][c];135.0786:[C]([C])[C][C]Oc([c][c])[c][c];159.0807:[C]([C])[C][C]Oc1[c][c]c([c][c]1)[C];161.0962:[C]([C])[C]([C])[C]Oc1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]Oc1[c][c]c([c][c]1)[C]=O;180.1092:[C]([C])[C]([C][C])[C]O[c][c][c][c][C]=O;181.1119:[C]([C])[C]([C][C])[C]O[c][c][c][c][C]=O;219.1372:[C]([C])[C]([C][C][C])[C]Oc1[c][c]c([c][c]1)[C]=O 234.161979944 CNP0432953 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H6O2+2H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PXVZYAGLLXOWSH 266.7053742687912 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0432953 0.8574095547597769
0.8085284420637224 InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 696.0;1156.0;348.0;1244.0;1156.0;796.0;696.0;1044.0;796.0;1256.0;1244.0;796.0;1144.0;1044.0;696.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C])[C]1[C][C]([C])[C]1;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]([C][C]=[C][C])[C]=[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C])C([C][O])=O;117.0714:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.0439:[C]1[C][C]([C])[C]1[C]([C]=O)[O];125.0601:[C][C][C]=C([C])C([C][O])=O;125.0955:[C](=[C])[C]1[C][C]([C])[C]1[C][O];135.0786:[C]([C][C]=C([C])[C]=O)C(=[C])[C];141.0915:[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];157.121:[C]([C])C([C]([C]C([C])([C])[C])[O])=O;159.0807:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;161.0962:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;179.1064:[C]1[C][C]=C([C])C([C]([C][C]C1=[C])[O])=O;180.1092:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];181.1119:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];219.1372:[C]1[C][C]=[C]C([C]([C]2[C]([C]C2([C])[C])C1=[C])[O])=O 234.161979944 CNP0109835 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AXGJIHAKGFPXOX 264.42780718491963 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0109835 0.8108975059890824
0.7977965251180625 InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3 696.0;1044.0;348.0;1520.0;796.0;696.0;796.0;1056.0;796.0;796.0;696.0;696.0;796.0;1060.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C])[C][C][C]=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C]=[C][C])[C]([C])[C];107.0502:[C]=[C]C(C([C])=[C][C])=O;111.0452:C([C])(=[C][C]([C])[O])[C]=O;123.0439:[C]=[C]C(C([C])=[C][C][O])=O;125.0601:[C]=[C]C(C([C])=[C][C][O])=O;125.0955:C([C])(=[C])[C][C]([C]=[C][C])[O];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];159.0807:[C]=[C]C(C([C])=[C][C][C]C([C])=[C])=O;161.0962:[C]=[C]C(C([C])=[C][C][C]C([C])=[C])=O;179.1064:[C]=[C]C(C([C])=[C][C]([C]C([C])=[C])[O])=O;180.1092:[C](=[C]C(C([C])=[C][C][O])=O)C([C])([C])[C];181.1119:[C](=[C]C(C([C])=[C][C][O])=O)C([C])([C])[C];219.1372:[C]1[C]=[C][C][C]([C]=C([C])C([C]=[C]C1([C])[C])=O)[O] 234.161979944 CNP0151764 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NBVYFPSAUFQMAK 260.9179525933011 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0151764 0.7940725001137907
0.7958784099186512 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1056.0;796.0;796.0;696.0;1639.0;1056.0;1492.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C])=C([C][C])[C]=O;95.0482:[C]([C])=C([C][C])[C]=O;95.0864:[C]1[C]C([C])([C])[C]1[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C][C])C(=O)[O];123.0439:[C]([C][C]=[C]C(=O)[O])[C]=[C];125.0601:[C]([C][C]=[C]C(=O)[O])[C]=[C];125.0955:[C]([C][C]=C([C])[C][O])[C]=[C];135.0786:[C]([C][C]=C([C][C])[C]=O)[C]=[C];141.0915:[C][C][C]=C([C][C][C])C(=O)[O];157.121:[C]([C][C]C(=O)[O])[C]C([C])([C])[C];159.0807:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;161.0962:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;179.1064:[C]1[C][C]=C([C][C][C][C]C1=[C])C(=O)[O];180.1092:[C]([C]C(=[C])C(=O)[O])[C]1[C][C]C1([C])[C];181.1119:[C]([C]C(=[C])C(=O)[O])[C]1[C][C]C1([C])[C];219.1372:[C]1[C][C]=C([C][C][C]2[C]([C][C]2[C])C1=[C])C(=O)[O] 234.161979944 CNP0104123 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NXPSZVSYBXSYPZ 260.29063638558205 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0104123 0.805174956331232
0.7957922952026477 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 696.0;1144.0;348.0;1156.0;1144.0;1044.0;796.0;1044.0;796.0;1408.0;796.0;696.0;1044.0;1492.0;1856.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C][C][C]=[C]C([C])=O;95.0482:[C][C][C]=[C]C([C])=O;95.0864:[C]1[C]C([C])([C])[C]1[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C][O])C([C])=O;123.0439:[C]([C][C]=C([C][O])[C]=O)[C];125.0601:[C][C][C]=C([C][O])C([C])=O;125.0955:[C]1[C]C([C])([C])[C]1[C][C]=O;135.0786:[C](=[C])[C]1[C][C]([C])[C]1[C][C]=O;141.0915:[C][C][C]=C([C][O])C([C][C])=O;157.121:[C]([C][O])C([C][C]C([C])([C])[C])=O;159.0807:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;161.0962:[C]1[C][C]=[C]C([C][C][C]([C])C1=[C])=O;179.1064:[C]1[C][C]=C([C][O])C([C][C][C]C1=[C])=O;180.1092:C(=[C])([C][O])C([C][C]1[C][C]C1([C])[C])=O;181.1119:C(=[C])([C][O])C([C][C]1[C][C]C1([C])[C])=O;219.1372:[C]1[C][C]=C([C][O])C([C][C]2[C]([C][C]2[C])C1=[C])=O 234.161979944 CNP0226731 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GVUHIWDAWNDBKR 260.26247271893226 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0226731 0.803644287274705
0.7956183351531165 InChI=1S/C15H22O2/c1-10-7-5-6-8-11(2)13(16)15(17)12(10)9-14(15,3)4/h6,8,11-12,17H,1,5,7,9H2,2-4H3 696.0;1244.0;348.0;1244.0;1244.0;796.0;1144.0;1156.0;1044.0;1492.0;796.0;696.0;796.0;1144.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C][C][C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C])=[C][C][C]=O;95.0482:[C]([C])=[C][C]([C])[C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C]1[C]C([C])([C])[C]1[C]=O;111.0452:[C]1[C][C]([C])C1([C]=O)[O];123.0439:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0601:[C]1[C]C([C])([C])C1([C]=O)[O];125.0955:[C](=[C])[C]1[C]C([C])([C])[C]1[O];135.0786:[C]([C][C][C]=[C])=[C][C]([C])[C]=O;141.0915:[C]1[C]C([C])([C])C1(C([C])=O)[O];157.121:[C]([C])([C])C([C](C([C])([C])[C])[O])=O;159.0807:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;161.0962:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;179.1064:[C]=1[C][C]C(=[C])[C][C](C([C]([C])[C]1)=O)[O];180.1092:[C](=[C])[C]([C])C(C1([C][C]C1([C])[C])[O])=O;181.1119:[C](=[C])[C]([C])C(C1([C][C]C1([C])[C])[O])=O;219.1372:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])C2(C([C][C]1)=O)[O] 234.161979944 CNP0170605 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HHZXYLJYXOHNNF 260.2055793902104 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0170605 0.7999862913002219
0.7951492726401873 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h10-11,17H,1,5-8H2,2-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1392.0;1044.0;1592.0;1856.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:C(=[C])([C])[C][C][C]=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C])([C])[C]=C([C])[C]([C])[O];135.0786:[C]1[C][C]([C])C(=[C][C][C]1)[C]=O;141.0915:[C]([C])([C])C(=[C][C]([C])[O])[C]=O;157.121:[C][C][C]([C])[C]C([C][C]([C])[O])=O;159.0807:C(=[C])([C])[C][C]C1=[C]C([C][C]1[C])=O;161.0962:[C]1[C][C]([C])C(=[C][C][C]1[C]=[C])[C]=O;179.1064:C(=[C])([C])[C][C]C1=[C]C([C]C1([C])[O])=O;180.1092:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];181.1119:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];219.1372:[C]1[C][C]([C])C2=C([C][C]1[C]=[C])C([C])([C]C2=O)[O] 234.161979944 CNP0352194 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DMGJIXSDTIWKOG 260.05217331904 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0352194 0.8010357688478352
0.7938965588382585 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3 1144.0;1156.0;348.0;1244.0;1244.0;1044.0;796.0;1044.0;1044.0;1508.0;1044.0;796.0;1144.0;1044.0;1592.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C]C([C])=O)[C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1([C])[C]C([C]=[C][C]1)=O;111.0452:[C][C]C([C]=[C][C][O])=O;117.0714:[C]1[C][C]([C][C]1[C])C(=[C])[C];123.0439:[C]1[C]C([C]=C([C][O])[C]1)=O;125.0601:[C]([C])[C]C([C]=[C][C][O])=O;125.0955:[C]1[C][C][C][C]1C(=[C])[C][O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]([C])C(=[C][C]=O)[C][O];159.0807:[C]1[C][C][C]C12[C]([C])[C]C([C]=[C]2)=O;161.0962:[C]1[C][C][C]C12[C]([C])[C]C([C]=[C]2)=O;179.1064:[C]1[C][C][C]C12[C][C]C([C]=C2[C][O])=O;180.1092:[C]([C])C1([C])[C]([C])[C]C([C]=C1[C][O])=O;181.1119:[C]([C])C1([C])[C]([C])[C]C([C]=C1[C][O])=O;219.1372:[C]1[C][C]([C]C12[C]([C])[C]C([C]=C2[C][O])=O)[C]=[C] 234.161979944 CNP0244506 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JPVDGXUSNAEUIC 259.6424754699095 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0244506 0.8012698759257944
0.7937953933429623 InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1592.0;1392.0;1392.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C]=O)[C][C];91.0535:[C]1[C]C1([C])C(=[C])[C];93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1([C][C][C])[C][C]1[C];107.0502:[C]1=[C]C([C]([C])[C]1[C])=O;111.0452:[C]1=[C]C(C([C])([C]1)[O])=O;123.0439:[C]1=[C]C(C([C])([C]1[C])[O])=O;125.0601:[C]1=[C]C(C([C])([C]1[C])[O])=O;125.0955:[C](=[C][C]=O)[C][C][C]([C])[C];135.0786:[C]1[C]C1([C])C(=[C][C]=O)[C][C];141.0915:[C]([C][C]([C])[C])C([C])([C]=O)[O];157.121:[C]([C]C([C])([C])[C])C([C])([C]=O)[O];159.0807:[C]1[C]C1([C])C2=[C]C([C]([C])[C]2[C])=O;161.0962:[C]1[C]C1([C])C2=[C]C([C]([C])[C]2[C])=O;179.1064:[C]1[C]C1([C])C2=[C]C(C([C])([C]2[C])[O])=O;180.1092:[C]1=[C]C(C([C])([C]1[C]C([C])([C])[C])[O])=O;181.1119:[C]1=[C]C(C([C])([C]1[C]C([C])([C])[C])[O])=O;219.1372:[C]12[C][C]([C])[C][C]3C(=[C]C(C3([C])[O])=O)C2([C])[C]1 234.161979944 CNP0209332 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RQZGCZIEUZCSMD 259.60938947232154 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0209332 0.7969801453290414
0.7859144263758145 InChI=1S/C15H22O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h6-7,11,13H,3-5,8-10H2,1-2H3 696.0;1244.0;348.0;1244.0;1408.0;696.0;1044.0;796.0;1044.0;796.0;696.0;796.0;696.0;1604.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C](=[C][C]=[C])[C][C][C];95.0482:[C]([C][C][C]1[C]O1)[C];95.0864:[C]([C][C])C(=[C])[C]=[C];107.0502:[C](=[C][C]=[C])[C][C][C]=O;111.0452:[C]([C])C1([C]O1)C([C])=O;123.0439:[C](=[C])[C][C]C([C]1[C]O1)=O;125.0601:[C][C][C]C1([C]O1)C([C])=O;125.0955:[C](=[C])[C]([C][C]=O)[C]([C])[C];135.0786:[C]([C][C][C]1[C]O1)C(=[C])[C]=[C];141.0915:[C]([C])([C])[C][C]C([C]1[C]O1)=O;157.121:[C]([C])[C](C([C][C][C]([C])[C])=O)[O];159.0807:[C]1[C][C][C]C([C][C][C]=[C]C1=[C])=O;161.0962:[C]1[C][C][C]C([C][C][C]=[C]C1=[C])=O;179.1064:[C]([C][C]C1([C]O1)C([C])=O)C(=[C])[C]=[C];180.1092:[C](=[C])[C]([C]C(C1([C])[C]O1)=O)[C]([C])[C];181.1119:[C](=[C])[C]([C]C(C1([C])[C]O1)=O)[C]([C])[C];219.1372:[C]1[C][C]C2([C]O2)C([C][C]([C]=[C]C1=[C])[C][C])=O 234.161979944 CNP0137542 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VFPNKQAHPADWNP 257.03193306485053 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0137542 0.7977472440139749
0.7833346370159298 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1308.0;1056.0;1592.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;111.0452:C1([C])=[C][C]([C]C1=O)[O];123.0439:C1([C])=C([C])[C]([C]C1=O)[O];125.0601:C1([C])=C([C])[C]([C]C1=O)[O];125.0955:[C]1[C][C]([C])[C]([C][C][C]1)[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;141.0915:[C]([C])([C])[C]([C]=C([C])[C]=O)[O];157.121:[C][C][C]([C])[C]([C]C([C][C])=O)[O];159.0807:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C][C]C1=C([C])C([C][C]1[O])=O;180.1092:[C][C][C]([C])C1([C]C(C([C])=C1[C])=O)[O];181.1119:[C][C][C]([C])C1([C]C(C([C])=C1[C])=O)[O];219.1372:[C]1[C][C]([C])C2([C]C(C([C])=C2[C][C]1[C]=[C])=O)[O] 234.161979944 CNP0137462 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZRPQZLPROFXWRW 256.18821748486164 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0137462 0.7940092393701518
0.7804384773764912 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3 696.0;1044.0;348.0;1256.0;796.0;696.0;1044.0;1044.0;1044.0;796.0;696.0;1044.0;796.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]([C])[C](C(=[C])[C])[C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C=1([C])C([C][C]C1[C][O])=O;125.0601:C=1([C])C([C][C]C1[C][O])=O;125.0955:[C]([C][C][C])[C]([C]=[C])[C][O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C][C](C1=C([C])C([C][C]1)=O)[O];180.1092:[C][C][C]([C])[C]1[C]C(C([C])=C1[C][O])=O;181.1119:[C][C][C]([C])[C]1[C]C(C([C])=C1[C][O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]([C]1[C]=[C])[O])=O 234.161979944 CNP0259459 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MCNAURNYDFSEML 255.2410335604972 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0259459 0.7912404712461253
0.7803814121750363 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3 696.0;1156.0;348.0;1244.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;696.0;1392.0;1044.0;796.0;696.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C])C([C])=O;91.0535:[C]1[C]C(=[C])[C][C][C]1;93.037:[C]1=[C][C][C][C]C1=O;95.0482:[C]1=[C][C][C][C]C1=O;95.0864:[C]([C][C]=[C])[C][C][C];107.0502:C1(=[C][C][C][C]C1=O)[C];111.0452:C(=[C][C])([C][O])C([C])=O;123.0439:C1(=[C][C][C][C]C1=O)[C][O];125.0601:C1(=[C][C][C][C]C1=O)[C][O];125.0955:[C]([C])([C])[C][C][C]=[C][C][O];135.0786:[C]1[C]C(=[C])[C]([C][C]=O)[C][C]1;159.0807:[C]1[C]C(=[C])[C]2[C]C([C]=[C][C]2[C]1)=O;161.0962:[C]1[C]C(=[C])[C]2[C]C([C]=[C][C]2[C]1)=O;179.1064:[C][C]C(=[C])[C]1[C]C(C(=[C][C]1)[C][O])=O;180.1092:[C]([C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;181.1119:[C]([C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;219.1372:[C]1[C]C(=[C])[C]2[C]C(C(=[C][C]2[C]1[C][C])[C][O])=O 234.161979944 CNP0274970 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GFIMKBMHXOTRJW 255.222370486569 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0274970 0.7956787724224185
0.7799591632338008 InChI=1S/C13H19N3O/c14-13(17)6-9-16-8-2-1-5-12(16)11-4-3-7-15-10-11/h3-4,7,10,12H,1-2,5-6,8-9H2,(H2,14,17)/p+1 653.0;713.0;1834.0;1058.0;1977.0;2077.0;1877.0;1013.0;1101.0;1113.0;305.0;653.0;753.0;1921.0;1266.0;1266.0 2 57.0694:[C]([C][C])[C];95.0864:[C]([C][C][C][c][c])[C];107.0502:[c]1[c][c]n[c]c1[C][N];111.0452:[C]([C]C(=[N+])[O])[N][C][c];123.0439:[C]([C]C(=[N+])[O])[N][C][c][c];125.0601:[C]([C]C(=[N+])[O])[N][C][c][c];125.0955:[C]([C][C])[C][N][C][C][C]=[N+];141.0915:[C][C][C][C][N][C][C]C(=[N+])[O];159.0807:[c]1[c][c]n[c]c1[C][N][C][C][C]=[N+];161.0962:[C]1[C][C][C](c2[c][c][c]n[c]2)[N][C]1;179.1064:[c]1[c][c]n[c]c1[C][N][C][C]C(=[N+])[O];180.1092:[c]1[c][c]n[c]c1[C][N][C][C]C(=[N+])[O];181.1119:[C]([C])N([C][C]C(=[N+])[O])[C]([C])[c][c][n];203.1255:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C][C][O];204.1281:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C][C][O];219.1372:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C][C][C][O] 234.16008868009 CNP0315568 C13H20N3O+ 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;107.0502:[C6H5N2+H]+H+;111.0452:[C5H8N2O-H]+;123.0439:[C6H9N2O-2H]+;125.0601:[C6H9N2O]+;125.0955:[C7H13N2]+;141.0915:[C7H14N2O-H]+;159.0807:[C9H10N3-H]+;161.0962:[C10H13N2]+;179.1064:[C9H12N3O]+H+;180.1092:[C9H12N3O+H]+H+;181.1119:[C9H15N3O]+;203.1255:[C12H15N2O]+;204.1281:[C12H15N2O]+H+;219.1372:[C13H17N2O+H]+H+ UHFFFAOYSA NRMHXNXTBHZFPV 255.08427471181545 57.0694_99.9;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;203.1255_54.0;204.1281_11.1;219.1372_35.1 16 35 957 957_CNP0315568 0.7890028112194731
0.7798334040814605 InChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3 696.0;1044.0;348.0;1144.0;796.0;696.0;960.0;796.0;1408.0;1308.0;696.0;796.0;1060.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C])C([C])([C])[C]=[C];107.0502:[C]([C])=C([C])C([C]=[C])=O;123.0439:[C]([C][C][C][C][O])=[C][C]=O;125.0601:[C]([C][C][C][C][O])=[C][C]=O;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C]([C][C][C][C][O])=C([C])[C]=O;159.0807:[C]([C][C]C(=[C])[C])=C([C])C([C]=[C])=O;161.0962:[C]([C][C][C]=[C][C])=C([C])C([C]=[C])=O;179.1064:[C]([C][C]C(=[C])[C][O])=C([C])C([C]=[C])=O;180.1092:[C]([C]=C([C])[C][O])C([C])([C])[C]=[C][C]=O;181.1119:[C]([C]=C([C])[C][O])C([C])([C])[C]=[C][C]=O;219.1372:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C]C([C]1)=O)[C][O] 234.161979944 CNP0110293 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IZKAIJSKFKIFNZ 255.0431454018781 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0110293 0.7854143784374966
0.7797726421635279 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3 348.0;348.0;1772.0;2036.0;348.0;1572.0;712.0;2034.0;696.0;348.0;1291.0;1091.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c])=C([C])[C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C])[C]C([C]C([C])=[C])=O;135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C]=O;180.1092:[C]([C][C][c][c]o[c])=C([C])[C]C([C])=O;181.1119:[C]([C][C][c][c]o[c])=C([C])[C]C([C])=O;219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]C([C][C][C])=O 234.161979944 CNP0242091 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ILWBIDIEAHLKTC 255.0232733233174 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0242091 0.78736703570432
0.7795834985424519 InChI=1S/C15H22O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12-13,16-17H,6-8H2,1-3H3 696.0;348.0;1156.0;1044.0;1144.0;796.0;796.0;1392.0;1856.0;1044.0;1144.0;796.0;1244.0;2020.0;1508.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C(=[C][C])[C]1[C];93.037:[C]1=[C]C(=[C][C][O])[C]1;95.0482:[C]1=[C]C(=[C][C][O])[C]1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1=[C]C(=[C][C][O])[C]1[C];111.0452:[C]=[C][C]=C([C][O])[C][O];117.0714:[C]1=[C][C]C1([C])[C]([C])[C][C];123.0439:[C]1=[C]C(=C([C][O])[C][O])[C]1;125.0601:[C]1=[C]C(=C([C][O])[C][O])[C]1;125.0955:[C]1([C]C([C])([C])[C][C]1)[C][O];135.0786:[C]1=[C]C2=[C][C]([C][C]C12[C])[O];141.0915:[C]([C][C]([C])[C])[C]([C][C][O])[O];157.121:[C]1([C][C]([C])[C][C]1)[C]([C][C][O])[O];159.0807:[C]1=[C]C2=C([C])[C]([C][C]([C])C12[C])[O];161.0962:[C]1=[C]C2=[C][C]([C]([C])[C]([C])C12[C])[O];179.1064:[C]1=[C]C2=C([C][O])[C]([C][C]([C])C12[C])[O];180.1092:[C]1=[C]C2=C([C][O])[C]([C][C]([C])C12[C])[O];181.1119:[C]=[C][C]=C([C][O])[C]([C][C][C]([C])[C])[O];219.1372:[C]1=[C]C2=C([C][O])[C]([C]3[C][C]([C])[C][C]3C12[C])[O] 234.161979944 CNP0203614 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H5+H]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VTWIQPRUISOYRS 254.96141423418445 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0203614 0.7831029087826181
0.7794875794175535 InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10,13H,2,5-6,9H2,1,3-4H3,(H,16,17) 696.0;1072.0;348.0;1244.0;708.0;808.0;1044.0;1056.0;348.0;1144.0;796.0;696.0;1256.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C]([C])C(=[C])[C][C]=[C];93.037:[C]=[C]C([C])=[C][C]=O;95.0482:[C]=[C]C([C])=[C][C]=O;95.0864:C(=[C])([C])[C][C]([C])[C];107.0502:[C](=[C]C([C])=[C][C]=O)[C];111.0452:[C]=[C]C([C])=[C]C(=O)[O];117.0714:[C](=[C]C([C])=[C])[C]C(=[C])[C];123.0439:[C](=[C]C([C])=[C]C(=O)[O])[C];125.0601:[C](=[C]C([C])=[C]C(=O)[O])[C];135.0786:[C](=[C]C([C])=[C][C]=O)[C][C]=[C];159.0807:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;161.0962:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;179.1064:[C]([C])C(=[C])[C][C]=[C]C([C])=[C]C(=O)[O];180.1092:[C](=[C]C([C])=[C]C(=O)[O])[C]C([C])([C])[C];181.1119:[C](=[C]C([C])=[C]C(=O)[O])[C]C([C])([C])[C];219.1372:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C]C(=O)[O])C1=[C] 234.161979944 CNP0157835 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NPLQKYGNQZPTFE 254.93004405282232 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0157835 0.7813920639462973
0.7791208049277883 InChI=1S/C15H22O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h3-4,9,12,15,17H,7-8,10-11,13H2,1-2H3 696.0;796.0;348.0;348.0;796.0;696.0;1291.0;696.0;708.0;708.0;348.0;960.0;612.0;796.0;696.0;796.0;837.0 2 57.0694:[C][C][C][C];79.0206:C(#[C])[C]=[C][C][O];91.0535:[C]([C])=[C]C#C[C]=[C];93.037:C(#[C])[C]=[C][C]([C])[O];95.0482:C(#[C])[C]=[C][C]([C])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:[C](=[C])C#C[C]=[C][C][O];117.0714:[C]([C])=[C]C#C[C]=[C][C][C];125.0955:[C]([C][C][C][C])[C]C([C])=O;135.0786:[C]([C])=[C]C#C[C]=[C][C]([C])[O];141.0915:[C]([C][C][C][C]([C])[O])[C][C]=O;157.121:[C]([C][C][C][C]([C])[O])[C]C([C])=O;161.0962:[C](=[C])C#C[C]=[C][C]([C][C][C][C])[O];179.1064:C(#[C])[C]=[C][C]([C][C][C][C][C][C]=O)[O];180.1092:C(#[C])[C]=[C][C]([C][C][C][C][C][C]=O)[O];181.1119:[C]([C][C][C][C]([C]=[C][C])[O])[C]C([C])=O;219.1372:[C](=[C])C#C[C]=[C][C]([C][C][C][C][C]C([C])=O)[O] 234.161979944 CNP0114252 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H16O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LIDVFDPYWJJTLV 254.81009110000792 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0114252 0.7865429443684021
0.7790587622707262 InChI=1S/C15H22O2/c1-11-6-5-7-12(2)13(16)8-9-15(3,4)14(17)10-11/h7-10,14,17H,5-6H2,1-4H3 1060.0;1044.0;348.0;1244.0;796.0;696.0;960.0;796.0;1044.0;1256.0;1408.0;796.0;796.0;796.0;1060.0;1420.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[C]([C])=C([C])C([C]=[C])=O;111.0452:[C](=[C][C]=O)[C]([C])[C][O];117.0714:[C]([C][C]=[C][C])C([C])=[C][C];123.0439:[C](=[C][C]=O)[C]([C])[C]([C])[O];125.0601:[C](=[C][C]=O)C([C])([C])[C][O];125.0955:C([C])([C])=[C][C]([C]([C])[C])[O];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C](=[C][C]=O)C([C])([C])[C]([C])[O];159.0807:[C]([C][C]=C([C])C([C])=O)C([C])=[C][C];161.0962:[C]([C][C]=C([C])C([C]=[C])=O)C([C])=[C];179.1064:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];180.1092:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];181.1119:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];219.1372:[C]1[C][C]=C([C])C([C]=[C]C([C])([C])[C]([C]=[C]1)[O])=O 234.161979944 CNP0291680 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PXEHDVGCVODKBI 254.7898001579639 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0291680 0.7836715419007082
0.778138943397005 InChI=1S/C15H22O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13,16H,1,5,7-8H2,2-4H3 1256.0;1592.0;348.0;1244.0;1492.0;1392.0;960.0;1492.0;1392.0;1244.0;1408.0;1308.0;1392.0;1044.0;1060.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]=1[C][C][C][C]([C])[C]1;93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C(=[C])(C([C])=O)[C]([C])[C];111.0452:[C]([C])=[C]C([C][C][O])=O;117.0714:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];123.0439:[C]1([C]C([C][C]([C])[C]1)=O)[O];125.0601:[C]1([C]C([C][C]([C])[C]1)=O)[O];125.0955:[C]([C])([C][O])C([C])([C])[C]=[C];135.0786:[C]=1[C][C][C][C]([C])C1C([C])=O;141.0915:[C]1([C])[C]([C]C([C][C]1[C])=O)[O];159.0807:[C]=1[C][C]([C][C]([C])C1C([C])=O)[C]=[C];161.0962:[C]=1[C][C]([C][C]([C])C1[C]=O)C(=[C])[C];179.1064:[C]=1[C][C][C]C2([C])[C][C]([C]C(C12)=O)[O];180.1092:[C]([C])=C1C([C][C]([C]([C])C1([C])[C])[O])=O;181.1119:[C]([C])=C1C([C][C]([C]([C])C1([C])[C])[O])=O;219.1372:[C]=1[C][C]([C]C2([C])[C]([C])[C]([C]C(C12)=O)[O])[C]=[C] 234.161979944 CNP0378556 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JMPIHGMURHTQOT 254.4889750105336 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0378556 0.7912736894076561
0.7758956666015128 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;796.0;1420.0;696.0;960.0;1060.0;1392.0;1056.0;1592.0;2120.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:[C]([C])([C])[C]=[C][C]=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C])([C])[C]=[C]C([C])([C])[O];135.0786:[C]([C])([C])C1=[C][C]([C])[C]C1=O;141.0915:[C]([C])([C])C(=[C][C]([C])[O])[C]=O;157.121:[C][C][C]([C])[C]C([C][C]([C])[O])=O;159.0807:[C]([C])([C])[C]=[C]C1=[C]C([C][C]1[C])=O;161.0962:[C]1[C][C]([C])C(=[C][C]=C1[C][C])[C]=O;179.1064:[C]([C])([C])[C]=[C]C1=[C]C([C]C1([C])[O])=O;180.1092:[C]([C])([C])[C]=[C]C1=[C]C([C]C1([C])[O])=O;181.1119:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];219.1372:[C]1[C][C]([C])C2=C([C]=C1[C][C])C([C])([C]C2=O)[O] 234.161979944 CNP0431013 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LCQMNDUQIYLJLG 253.75531527380653 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0431013 0.7914029285077545
0.7758098465706981 InChI=1S/C15H22O2/c1-13(2)7-10-6-11(9-16)15(4-5-15)14(3,17)12(10)8-13/h6-7,12,16-17H,4-5,8-9H2,1-3H3 696.0;1856.0;348.0;1408.0;1492.0;796.0;696.0;1144.0;1408.0;1244.0;1244.0;1044.0;1144.0;1044.0;696.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C][O])[C];91.0535:C1([C])=[C][C]([C])[C][C]1;93.037:C([C]=[C][C][O])(=[C])[C];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1=[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];111.0452:[C]1[C]C1([C][C][O])[C][O];117.0714:C1([C]=[C])=[C]C([C])([C])[C][C]1;123.0439:[C]1[C]C1(C(=[C])[C][O])[C][O];125.0601:[C]1[C]C1(C(=[C])[C][O])[C][O];125.0955:[C]1=[C][C]([C])[C][C]1[C]([C])[O];135.0786:C1([C]=[C][C][O])=[C][C]([C])[C][C]1;141.0915:[C]1[C]C1(C(=[C])[C][O])[C]([C])[O];159.0807:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C];161.0962:[C]1[C]C12[C]=[C]C(=[C])[C]([C])C2([C])[O];179.1064:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C][O];180.1092:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C][O];181.1119:[C]1[C]C12C(=[C][C][C]([C])C2([C])[O])[C][O];219.1372:[C]1[C]C12C(=[C]C3=[C][C]([C])[C][C]3C2([C])[O])[C][O] 234.161979944 CNP0392586 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YEDYYAKSTVQMBN 253.72724798343023 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0392586 0.781795313917854
0.7755002760498484 InChI=1S/C15H22O2/c1-10-8-9-15(2,3)13-7-5-11(14(16)17)4-6-12(10)13/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;796.0;1144.0;1392.0;1044.0;1639.0;1656.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]C(=[C])[C]=O;91.0535:[C]1[C]=[C][C][C][C][C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C][C]=[C])[C]([C])[C];111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C][C][C][C]1[C]=[C];123.0439:[C]([C]=[C]C(=O)[O])[C][C]=[C];125.0601:[C][C]=C([C][C][C])C(=O)[O];125.0955:[C]1[C]=C([C][C][C][C]1)[C][O];141.0915:[C]([C][C]C(=O)[O])[C][C]([C])[C];157.121:[C]([C][C]C(=O)[O])[C]C([C])([C])[C];159.0807:[C]1[C]=C([C][C][C][C]1C(=[C])[C])[C]=O;161.0962:[C]1[C]=C([C][C][C][C]1C(=[C])[C])[C]=O;179.1064:[C]1[C]=C([C][C][C][C]1C(=[C])[C])C(=O)[O];180.1092:[C]1[C]=C([C][C][C]([C]1)[C]([C])[C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]([C]1)[C]([C])[C])C(=O)[O];219.1372:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C][C]2[C])C(=O)[O] 234.161979944 CNP0311556 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GZEPUFIOVTWNFQ 253.6260034881984 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0311556 0.7924910630959079
0.7750949601537019 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3 696.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1920.0;1920.0;1920.0;1572.0;1244.0;2020.0;2120.0;1144.0;1044.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]C1([C])[C];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:c([c])(c([c])[O])[C][C][O];123.0439:[c]([c])c(c([c])[C][C][O])[O];125.0601:[c]([C])[c]c([c][O])[C][C][O];125.0955:[C]1[C][C]C([C][O])([c])[C]1[C];135.0786:[c]1[c]c([C])[c]c(c1[O])[C][C];141.0915:c([c])([c][C]([C][O])[C]([C])[C])[O];157.121:[c]([c]C([C])([C][O])C([C])([C])[C])[O];159.0807:[c]1[c]c([C])[c]c(c1[O])[C][C]([C])[C];161.0962:[c]1[c]c([C])[c]c(c1[O])[C][C]([C])[C];179.1064:[c]1[c]c([C])[c]c(c1[O])[C]([C][C])[C][O];180.1092:[c]1[c]c([C])[c]c(c1[O])[C]([C][C])[C][O];181.1119:[C]1[C][C]C([C][O])([c]c([c])[O])C1([C])[C];219.1372:[c]1[c][c][c]c(c1[O])C2([C][C][C]C2([C])[C])[C][O] 234.161979944 CNP0215657 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RWRCROWOIGNRGD 253.49344563610643 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0215657 0.8714029549335208
0.7745261133884929 InChI=1S/C15H22O2/c1-10-5-7-14(2,3)11-6-8-15(4,17)12(11)9-13(10)16/h5,9,11,17H,6-8H2,1-4H3 696.0;1408.0;348.0;1156.0;1044.0;960.0;796.0;1044.0;1392.0;1044.0;1044.0;696.0;1244.0;1156.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C][C]C(=[C])[C]1[C];93.037:C([C])(=[C])C([C]=[C])=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C]=[C][C])[C]([C])[C];107.0502:[C][C]=C([C])C([C]=[C])=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:[C]1[C][C]C(=[C][C]=O)[C]1[O];125.0601:[C]([C])C([C])([C]=[C][C]=O)[O];125.0955:[C]([C]=C([C])[C]=O)[C]([C])[C];135.0786:[C]1[C][C](C(=[C])C1([C])[O])[C][C];159.0807:[C]1[C][C]C(=[C]C(C([C])=[C])=O)[C]1[C];161.0962:[C]1[C]=C([C])C([C]=[C][C]C1([C])[C])=O;179.1064:[C]1[C][C]C(=[C]C(C([C])=[C])=O)C1([C])[O];180.1092:[C]1[C][C](C(=[C][C]=O)C1([C])[O])[C]([C])[C];181.1119:[C]1[C][C](C(=[C][C]=O)C1([C])[O])[C]([C])[C];219.1372:[C]1[C]=[C]C([C]=C2[C]([C][C]C2([C])[O])C1([C])[C])=O 234.161979944 CNP0180281 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DALCJJKJCXNGKA 253.30740530045105 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0180281 0.786916945517504
0.7744703074372385 InChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3 1144.0;348.0;1592.0;1392.0;796.0;1044.0;1392.0;1044.0;1044.0;1308.0;1044.0;1392.0;1592.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]=[C]C([C]([C])[C])=O;95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1=[C]C([C]([C])[C][C]1)=O;111.0452:[C](=[C][C]=O)[C]([C])[C][O];123.0439:[C]1=[C]C([C][C][C]1[C][O])=O;125.0601:[C](=[C]C([C][C])=O)[C][C][O];125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:[C]1=[C]C([C]([C])[C]([C])[C]1[C])=O;141.0915:[C]([C])([C]([C])[C]([C])[C][O])[C]=O;157.121:[C]([C])[C]([C][O])[C]([C])[C]([C])[C]=O;159.0807:[C]1[C][C][C][C]2[C]([C])C([C]=[C][C]12)=O;161.0962:[C]1[C][C][C][C]2[C]([C])C([C]=[C][C]12)=O;179.1064:[C]1[C][C][C][C]2[C]C([C]=[C]C12[C][O])=O;180.1092:[C]([C])C1([C]=[C]C([C]([C])[C]1[C])=O)[C][O];181.1119:[C]([C])C1([C]=[C]C([C]([C])[C]1[C])=O)[C][O];219.1372:[C]1[C][C]([C][C]2[C]([C])C([C]=[C]C12[C][O])=O)[C]=[C] 234.161979944 CNP0170067 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YTUPFINPNGTNSF 253.2891540620897 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0170067 0.7892121976365841
0.7743088745808867 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3 696.0;1156.0;348.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;696.0;1392.0;1044.0;1308.0;1144.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C])C([C])=O;93.037:[C]1=[C][C][C][C]C1=O;95.0482:[C]1=[C][C][C][C]C1=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C1(=[C][C][C][C]C1=O)[C];111.0452:C(=[C][C])([C][O])C([C])=O;123.0439:C1(=[C][C][C][C]C1=O)[C][O];125.0601:C1(=[C][C][C][C]C1=O)[C][O];125.0955:[C]([C])[C]([C])[C][C]=[C][C][O];135.0786:[C]([C])([C])[C]1[C]C([C]=[C][C]1)=O;141.0915:[C]([C])([C])[C][C]C([C][C][O])=O;159.0807:C(=[C])([C])[C]([C])[C]1[C]=[C]C([C][C]1)=O;161.0962:[C]1[C][C]([C])[C]2[C]C([C]=[C][C]2[C]1)=O;179.1064:C(=[C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;180.1092:[C][C][C]([C])[C]1[C]C(C(=[C][C]1)[C][O])=O;181.1119:[C][C][C]([C])[C]1[C]C(C(=[C][C]1)[C][O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(C(=[C][C]2[C]1[C]=[C])[C][O])=O 234.161979944 CNP0289524 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YVVIBTNZHLXHRV 253.2363577298991 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0289524 0.7925848313185019
0.7737207423066644 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h5,9-10,12,16H,4,6-8H2,1-3H3 696.0;1144.0;348.0;1408.0;1156.0;1056.0;696.0;1144.0;796.0;1244.0;1244.0;1044.0;1256.0;1044.0;696.0;1144.0;1044.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:C=1([C])[C][C]([C])[C][C]1;93.037:[C]([C])([C])C(=[C])[C]=O;95.0482:[C]([C])([C])C(=[C])[C]=O;95.0864:[C]=1[C]C([C])([C])[C][C]1;107.0502:[C]([C])[C][C]C(=[C])[C]=O;111.0452:[C]([C])([C][O])C(=[C])[C]=O;117.0714:C=1([C]=[C])[C]C([C])([C])[C][C]1;123.0439:[C][C][C]([C][O])C(=[C])[C]=O;125.0601:[C][C][C]([C][O])C(=[C])[C]=O;125.0955:[C]([C])[C][C]([C])C(=[C])[C]=O;135.0786:[C]1([C])[C][C]([C][O])[C]=[C][C]=[C]1;141.0915:[C]([C])[C][C]([C][O])C(=[C])[C]=O;159.0807:C=1([C]=C([C]=O)[C])[C]C([C])([C])[C][C]1;161.0962:C=1([C]=[C][C]=O)[C]C([C])([C])[C]C1[C];179.1064:[C]1([C])[C][C]([C][O])C(=[C][C]=C1[C])[C]=O;180.1092:[C]1([C])[C][C]([C][O])C(=[C][C]=C1[C])[C]=O;181.1119:[C]([C])C([C])=C([C]=C([C]=O)[C][C][O])[C];219.1372:[C]1[C][C]([C][O])C(=[C]C=2[C]C([C])([C])[C]C12)[C]=O 234.161979944 CNP0170001 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GSICEBAAGIKPSQ 253.0440101023867 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0170001 0.7890125005290298
0.7734914241093338 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)14-13(16)7-11(4)15(14,17)8-12/h7,10,12,14,17H,1,5-6,8H2,2-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1044.0;1056.0;1392.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:C1([C])=[C]C([C][C]1)=O;95.0482:C1([C])=[C]C([C][C]1)=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C])=[C]C([C][C]1[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]1[C][C]([C])[C][C]([C][C]1)[O];135.0786:[C]([C])([C])[C]1C([C]=C([C])[C]1)=O;141.0915:[C][C][C]([C])[C]([C]=O)[C]([C])[O];159.0807:C(=[C])([C])[C][C][C]1C([C])=[C]C([C]1)=O;161.0962:C(=[C])([C])[C][C][C]1C([C])=[C]C([C]1)=O;179.1064:C(=[C])([C])[C][C]C1(C([C])=[C]C([C]1)=O)[O];180.1092:[C][C][C]([C])[C]1C([C]=C([C])C1([C])[O])=O;181.1119:[C][C][C]([C])[C]1C([C]=C([C])C1([C])[O])=O;219.1372:[C]1[C][C]([C])[C]2C([C]=C([C])C2([C][C]1[C]=[C])[O])=O 234.161979944 CNP0137182 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBNHGYFVAHUWBF 252.96901198863705 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0137182 0.7874301886683529
0.773435677648954 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h7,10-11,13,16H,1,5-6,8H2,2-4H3 696.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C])[C][C]=O;111.0452:C(=[C])([C])[C][C]([C]=O)[O];123.0439:[C]1[C][C]([C])[C]C([C]1[O])=O;125.0601:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0955:C(=[C])([C])[C]([C][C][C])[C][O];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]([C][C]=[C]C([C][O])=O)[C][C];159.0807:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1)=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1)=O;179.1064:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1[O])=O;180.1092:[C]1[C][C]=C(C([C][O])=O)C([C])([C])[C]1[C];181.1119:[C]1[C][C]=C(C([C][O])=O)C([C])([C])[C]1[C];219.1372:[C]1[C][C]=C2C([C]([C]([C]C2([C])[C]1[C])[C]=[C])[O])=O 234.161979944 CNP0331841 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XFRADCOKSLIXIG 252.9507802066617 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0331841 0.7878884996974668
0.7729288974935455 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3 696.0;1244.0;348.0;1320.0;796.0;1308.0;1320.0;960.0;1256.0;1044.0;960.0;1144.0;1244.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:C([C])([C])=[C]C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C])=C([C])C([C])=O;111.0452:C([C])([C])=[C]C([C][O])=O;117.0714:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0439:C([C])([C])=[C]C(C(=[C])[O])=O;125.0601:C([C])([C])=C([C])C([C][O])=O;125.0955:[C]1[C][C]C(=[C][O])[C]([C])[C]1;135.0786:[C]1[C][C]C(=[C][O])C([C])([C])[C]1;141.0915:[C]([C][C][C]=C([C]=O)[O])[C][C];159.0807:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;161.0962:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])C([C])=C(C1=O)[O];180.1092:[C]1[C][C]C(=C([C]=O)[O])C([C])([C])[C]1[C];181.1119:[C]1[C][C]C(=C([C]=O)[O])C([C])([C])[C]1[C];219.1372:[C]1[C][C]C2=C(C(C([C]C2([C])[C]1[C])=[C][C])=O)[O] 234.161979944 CNP0399316 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PIGIXBXGOOKXOZ 252.7850386467514 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0399316 0.7918653756766241
0.7725822614498338 InChI=1S/C15H22O2/c1-10-6-7-11(13(17)12(10)16)15(4)9-5-8-14(15,2)3/h6-7,16-17H,5,8-9H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;2020.0;1156.0;1056.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[c]([c][c][C])[c][C][C];93.037:[c][c]c([C])[c][c][O];95.0482:[c]([c][c][C])[c][c][O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[c]1[c][c]c(c([c]1)[O])[O];123.0439:[c]1[c]c([C])c(c([c]1)[O])[O];125.0601:[c]1[c]c([C])c(c([c]1)[O])[O];125.0955:c([c])([c][O])[C]([C])[C]([C])[C];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:c([c][C]([C])[C]([C])[C])([c][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])c(c(c1[C]([C])[C][C])[O])[O];180.1092:[c]1[c]c([C])c(c(c1[C]([C])[C][C])[O])[O];181.1119:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];219.1372:[c]1[c][c]c(c(c1C2([C])[C][C][C]C2([C])[C])[O])[O] 234.161979944 CNP0107080 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GVYYOVVPKOYDIT 252.67167193735523 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0107080 0.8621675523303444
0.7725822614498338 InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;2020.0;1156.0;1056.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])[c][c][c][O];91.0535:c([C])([c][c][C][C])[c];93.037:c([C])([c])[c][c][c][O];95.0482:c([C])([c][c][c][O])[c];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c][c]c([c][c]1)[O];111.0452:[c]1[c][c]c(c([c]1)[O])[O];123.0439:c1([C])[c][c]c(c([c]1)[O])[O];125.0601:c1([C])[c][c]c(c([c]1)[O])[O];125.0955:c([c])([c][O])[C]([C])[C]([C])[C];135.0786:c1([C])[c]c(c([c][c]1)[O])[C][C];141.0915:c([c][C]([C])[C]([C])[C])([c][O])[O];159.0807:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];161.0962:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c([C])[c]c(c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c([C])[c]c(c1[O])[O];181.1119:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];219.1372:[C]1[C][C]C([C])(c2[c][c][c]c(c2[O])[O])C1([C])[C] 234.161979944 CNP0169505 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GPNWEPCCGRBHED 252.67167193735523 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0169505 0.8705772331893017
0.7723471122855333 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3 696.0;1244.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1856.0;796.0;696.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C]([C])([C])[C]=[C][C]=O;95.0482:[C]([C])C(=[C][C]=O)[C];95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C]([C])([C])C(=[C][C]=O)[C];111.0452:[C]([C])([C][O])[C]=[C][C]=O;123.0439:[C]([C])([C][O])[C]=[C]C([C])=O;125.0601:[C]([C])([C][O])C(=[C][C]=O)[C];125.0955:[C]([C])([C][O])C(=[C])[C][C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]([C])([C][O])C(=[C]C([C])=O)[C];159.0807:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;179.1064:[C]([C])([C][O])C1=[C]C(C(=[C])[C]([C])[C]1)=O;180.1092:[C]([C])([C][O])C1=[C]C(C(=[C])[C]([C])[C]1)=O;181.1119:[C][C][C]=[C]C([C]=C([C])[C]([C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C]=C([C]C2([C])[C]1[C])[C][C][O])=O 234.161979944 CNP0143222 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVQMVJMSOVOWOD 252.59476681609735 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0143222 0.7932741108126468
0.7717868750928787 InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;696.0;1156.0;796.0;1244.0;796.0;1256.0;1156.0;696.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C]C([C])=C([C])[C]1;107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];123.0439:[C]([C][C])[C]C(=[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];125.0955:[C]([C][C][C])[C]C(=[C])[C]=O;135.0786:[C]([C][C][C])[C]([C])C(=[C])[C]=O;141.0915:[C]([C][C][C])[C]C(=[C])C(=O)[O];159.0807:[C]1[C]C([C])=C([C][C]C(=[C])[C]=O)[C]1;161.0962:[C]1[C]C([C])=C([C][C]C(=[C])[C]=O)[C]1;179.1064:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)[O])[C]1;180.1092:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)[O])[C]1;181.1119:[C]([C][C]([C])[C][C][C])[C]C(=[C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1C(=[C])C(=O)[O] 234.161979944 CNP0325693 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HEIJYTOSZVGQPT 252.4115422260273 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0325693 0.7853343701770791
0.7714816436726438 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)13(16)9-10-14(2,3)17-15/h5,9-10,12H,6-8H2,1-4H3 1060.0;1256.0;348.0;1504.0;808.0;348.0;1504.0;808.0;796.0;696.0;1156.0;1056.0;448.0;1592.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C]=O)[C][C];93.037:[C]=[C]C([C]([C])[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]=[C]C([C]([C])[C][C])=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:[C]1=[C]C([C]([C])O[C]1[C])=O;125.0601:[C]1=[C]C([C]([C])O[C]1[C])=O;125.0955:[C]1[C]=[C][C][C][C]1[C]([C])[O];135.0786:[C]1[C]=[C][C][C][C]1[C]([C])[C]=O;141.0915:[C]1=[C]C([C]([C])OC1([C])[C])=O;157.121:[C]([C])([C])C([C])([C]=O)O[C]([C])[C];159.0807:[C]1[C]=[C][C][C][C]1[C]([C])C([C]=[C])=O;161.0962:[C]1[C]=[C][C][C][C]1[C]([C])C([C]=[C])=O;179.1064:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;180.1092:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;181.1119:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;219.1372:[C]1[C]=[C][C][C][C]1C2([C])C([C]=[C]C([C])([C])O2)=O 234.161979944 CNP0131941 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WIMVWRJFIQGEJA 252.31171682603195 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0131941 0.7999080865212386
0.771061206938263 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7,10-12,14H,3,6,8-9H2,1-2H3,(H,16,17) 696.0;348.0;1144.0;1156.0;1056.0;796.0;1320.0;796.0;1144.0;1044.0;960.0;1639.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=[C][C]([C])[C]=[C][C];93.037:[C]([C]=[C][C][C])[C]=O;95.0482:[C]([C]=[C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]([C]=[C][C]([C])[C])[C]=O;111.0452:[C]([C]=[C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])C(=[C][C])[C][C]1;123.0439:[C]=[C][C][C]=[C][C]C(=O)[O];125.0601:[C]([C]=[C][C]([C])[C])C(=O)[O];125.0955:[C]=[C][C]([C])[C]=[C][C][C][O];141.0915:[C]([C]=C([C][C])[C][C])C(=O)[O];159.0807:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1;161.0962:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1;179.1064:[C]1=[C][C]([C])C(=[C][C]C(=O)[O])[C]([C])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C]=[C][C]C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C]=[C][C]C(=O)[O];219.1372:[C]1=[C][C]([C])C(=[C][C]C(=O)[O])[C]2[C][C][C][C][C]12 234.161979944 CNP0138739 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ORLOYGDCENCRMS 252.174213730348 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0138739 0.7810076217998015
0.771061206938263 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,16,17) 696.0;348.0;1144.0;1156.0;1056.0;796.0;1320.0;796.0;1144.0;1044.0;960.0;1639.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=[C][C]([C])[C][C]=[C];93.037:[C](=[C][C][C][C])[C]=O;95.0482:[C](=[C][C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C](=[C][C][C]([C])[C])[C]=O;111.0452:[C](=[C][C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])[C]([C]=[C])[C][C]1;123.0439:[C]=[C][C][C][C]=[C]C(=O)[O];125.0601:[C](=[C][C][C]([C])[C])C(=O)[O];125.0955:[C]=[C][C]([C])[C][C]=[C][C][O];141.0915:[C](=[C][C]([C][C])[C][C])C(=O)[O];159.0807:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1;161.0962:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1;179.1064:[C]1=[C][C]([C])[C]([C]=[C]C(=O)[O])[C]([C])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C][C]=[C]C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C][C]=[C]C(=O)[O];219.1372:[C]1=[C][C]([C])[C]([C]=[C]C(=O)[O])[C]2[C][C][C][C][C]12 234.161979944 CNP0279354 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RUEMHNNYLHGNMT 252.174213730348 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0279354 0.7803053282390986
0.7705558580834234 InChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3 696.0;1492.0;348.0;1492.0;1756.0;1044.0;1056.0;1144.0;1244.0;796.0;696.0;1592.0;1392.0;1656.0;1156.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1([C])[C]C1([C])[C]=[C];95.0482:[C]([C]C([C])([C])[C])=O;95.0864:[C]1([C][C][C])[C][C]1[C];107.0502:[C]1[C][C]=[C]C([C]1[C])=O;111.0452:[C]1[C][C]=[C]C([C]1[O])=O;117.0714:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;123.0439:[C]1[C][C]=[C]C(C1([C])[O])=O;125.0601:[C]1[C][C]=[C]C(C1([C])[O])=O;125.0955:[C][C][C]=C([C]=O)[C]([C])[C];135.0786:[C][C]C(=[C][C]=O)C1([C])[C][C]1;141.0915:C([C][C]([C])[C])(C([C])([C])[O])=O;159.0807:[C]1[C]C(=[C]C([C]1[C])=O)C2([C])[C][C]2;161.0962:[C]12[C]C([C])([C])C(=[C]C2([C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C]C(C1([C])[O])=O)C2([C])[C][C]2;180.1092:[C]1[C][C]=C(C(C1([C])[O])=O)C([C])([C])[C];181.1119:[C]1[C][C]=C(C(C1([C])[O])=O)C([C])([C])[C];219.1372:[C]1[C]C2=C(C(C1([C])[O])=O)[C]([C])[C][C]3[C]C32[C] 234.161979944 CNP0256646 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QDNBEGKPBFOPJU 252.0089402747753 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0256646 0.7846837604913777
0.7700536839796647 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10-13,16H,1,6,8H2,2-4H3 1060.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;1244.0;796.0;1392.0;796.0;1392.0;1520.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C]=[C])[C]([C])[C][C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;111.0452:C(=[C])([C])[C][C]([C]=O)[O];123.0439:[C]1[C][C]([C])[C]C([C]1[O])=O;125.0601:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0955:C(=[C])([C])[C]([C][C][C])[C][O];135.0786:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1[C];141.0915:[C]([C])([C])[C]([C])[C]C([C][O])=O;159.0807:C(=[C])([C])[C]1[C][C]([C])[C]([C])C([C]1)=O;161.0962:[C]1[C]=[C][C](C([C])=O)C([C])([C])[C]1[C];179.1064:[C]1[C]=[C][C]2C([C]([C][C]C2([C])[C]1)[O])=O;180.1092:[C]1[C]=[C][C](C([C][O])=O)C([C])([C])[C]1[C];181.1119:[C]1[C]=[C][C](C([C][O])=O)C([C])([C])[C]1[C];219.1372:[C]1[C]=[C][C]2C([C]([C]([C]C2([C])[C]1[C])[C]=[C])[O])=O 234.161979944 CNP0114263 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UALVHXGADCCBEW 251.84470511596876 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0114263 0.7821104058985606
0.7694419750570619 InChI=1S/C15H22O2/c1-5-11(2)9-10-15(4)12(3)7-6-8-13(15)14(16)17/h5,8-9,12H,1,6-7,10H2,2-4H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1144.0;1156.0;1044.0;1508.0;1244.0;796.0;708.0;896.0;1508.0;1156.0;1056.0;696.0;612.0;612.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C](=[C])[C]=[C][C][C][C];95.0864:[C](=[C])[C]=[C][C][C][C];107.0502:[C]([C][C]=[C][C]=O)[C][C];111.0452:[C]([C][C]=[C]C(=O)[O])[C];117.0714:[C](=[C])C([C])=[C][C][C]([C])[C];123.0439:[C]([C])=C(C(=O)[O])[C]([C])[C];125.0601:[C]([C][C]=[C]C(=O)[O])[C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]1[C][C]=C(C(=O)[O])[C]([C])[C]1;157.121:[C]([C])[C]([C])C([C])([C])[C]C(=O)[O];159.0807:[C](=[C])C([C])=[C][C][C]([C])C(=[C])[C]=O;161.0962:[C](=[C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C](=[C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]=C(C(=O)[O])C([C])([C][C])[C]1[C];181.1119:[C]1[C][C]=C(C(=O)[O])C([C])([C][C])[C]1[C];219.1372:[C](=[C])[C]=[C][C]C1([C])[C]([C])[C][C][C]=C1C(=O)[O] 234.161979944 CNP0250370 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NHASXRPHDCXJBS 251.64464678700452 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0250370 0.7891661731254844
0.7694221236407672 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16/h15,17H,3-8,13H2,1-2H3 348.0;696.0;348.0;696.0;696.0;808.0;696.0;696.0;348.0;796.0;837.0;937.0;696.0;908.0;708.0;796.0;448.0 2 57.0694:[C]([C])[C][C];79.0206:C(#[C])C#C[C][O];91.0535:[C]([C])[C]C#CC#[C];93.037:C([C])#CC#C[C][O];95.0482:C(#[C])[C][C]C([C])=O;95.0864:[C]([C])[C][C][C]C#[C];107.0502:[C]([C])C#CC#C[C][O];111.0452:C(#[C])[C]([C]C([C])=O)[O];117.0714:[C]([C])[C][C][C]C#CC#[C];123.0439:C([C])#C[C]([C]C([C])=O)[O];125.0601:C([C])#C[C]([C]C([C])=O)[O];135.0786:[C]([C])[C][C]C#CC#C[C][O];157.0608:[C]([C])[C]C#CC#C[C][C]C([C])=O;159.0807:[C]([C])[C]C#CC#C[C][C]C([C])=O;161.0962:[C]([C])[C][C][C][C]C#CC#C[C][O];179.1064:[C]([C])[C]C#CC#C[C]([C]C([C])=O)[O];219.1372:[C]([C])[C][C][C][C]C#CC#C[C]([C]C([C])=O)[O] 234.161979944 CNP0258816 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H2O]+H+;91.0535:[C7H6]+H+;93.037:[C6H4O]+H+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CWRGIPMXILDBMM 251.63815441616484 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 17 35 957 957_CNP0258816 0.7793956884336919
0.7684959393485571 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-16H,3-4,6-8H2,1-2H3 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1404.0;1056.0;1060.0;1592.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C1(=[C])[C][C]O[C]1;91.0535:[C]([C][C]C([C])=[C])=[C];93.037:C1(=[C])[C]([C])[C]O[C]1;95.0482:C1(=[C])[C]([C])[C]O[C]1;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]1C(=[C])[C]O[C]1;111.0452:C1(=[C])[C]([C])[C]O[C]1[O];123.0439:[C]=[C][C]1[C]C(=[C])[C]([O])O1;125.0601:[C]([C])[C]1C(=[C])[C]([O])O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]1[C]C(=[C])[C]O1;141.0915:[C]([C])[C]1C(=[C])[C]([O])O[C]1[C];157.121:[C]([C])C([C])=[C][C]([C][C])O[C][O];159.0807:[C]([C]C([C])=[C])[C]1C(=[C])[C]O[C]1[C];161.0962:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]O1;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C(=[C])[C]([O])O2 234.161979944 CNP0253771 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XOQBPGQAAARDLU 251.33524746979555 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0253771 0.787940148293034
0.768263865359351 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h9,11,13,17H,1,4-8H2,2-3H3 1144.0;1520.0;348.0;1492.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1656.0;1856.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C][C])[C]=O;93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C]=O)=[C][C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]=1[C][C]([C][C]([C])[C]1)[O];111.0452:C([C][C][O])([C]=O)=[C][C];123.0439:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0601:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];141.0915:[C]([C][C]([C][C]([C])[C])[O])[C]=O;157.121:[C]([C])[C]([C])[C][C]([C][C][C]=O)[O];159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];179.1064:[C]1[C][C][C]C2=C([C][C]([C][C]12)[O])[C]=O;180.1092:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];181.1119:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];219.1372:[C]1[C][C]([C]C2=C([C][C]([C]C12[C])[O])[C]=O)[C]=[C] 234.161979944 CNP0248843 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JLCOMVDBEFCUQQ 251.25934807915223 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0248843 0.7866993670482579
0.7681349044058011 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h9,11,14,17H,1,4-8H2,2-3H3 1144.0;1420.0;348.0;1592.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1592.0;1856.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C][C]=O)[C];93.037:[C][C]C([C]=O)=[C][C];95.0482:[C][C]C([C]=O)=[C][C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C]=[C][C]([C])[C]1[O];111.0452:[C]([C]C([C]=O)=[C])[C][O];123.0439:[C]1[C]C([C]=O)=[C][C][C]1[O];125.0601:[C]1[C]C([C]=O)=[C][C][C]1[O];125.0955:[C]1[C][C]=[C]C([C])([C])[C]1[O];135.0786:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];141.0915:[C]([C]=O)=C([C])C([C])([C])[C][O];157.121:[C]([C][C][C]=O)[C]([C]([C])[C][C])[O];159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];179.1064:[C]1[C]C([C]=O)=C2[C][C][C][C][C]2[C]1[O];180.1092:[C]1[C]C([C]=O)=C([C])C([C])([C][C])[C]1[O];181.1119:[C]1[C]C([C]=O)=C([C])C([C])([C][C])[C]1[O];219.1372:[C]1[C]C([C]=O)=C2[C][C]([C][C]C2([C])[C]1[O])[C]=[C] 234.161979944 CNP0193510 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PKXNULNZNJXNQF 251.21717162575172 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0193510 0.7874978691373576
0.7679483608039687 InChI=1S/C15H22O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h6,10,13H,3-5,7-9H2,1-2H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1056.0;796.0;1144.0;796.0;696.0;1256.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]C(=[C])[C]=O;91.0535:[C]1[C]C(=[C])[C]([C])[C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C][C]=[C])[C][C][C];107.0502:[C]1[C]=C([C][C][C]1)[C]=O;111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C][C][C]1C(=[C])[C];123.0439:[C]1[C]=C([C][C][C]1)C(=O)[O];125.0601:[C]1[C]=C([C][C][C]1)C(=O)[O];135.0786:[C]1[C]=C([C][C][C]1[C]=[C])[C]=O;159.0807:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;161.0962:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;179.1064:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)C(=O)[O];180.1092:[C]1[C]=C([C][C][C]1[C][C]([C])[C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]1[C][C]([C])[C])C(=O)[O];219.1372:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)C(=O)[O])[C]1[C][C] 234.161979944 CNP0131075 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZJXJQRXAMSBPTJ 251.1561628683467 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0131075 0.7911076555649338
0.7672489428934951 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3 696.0;1244.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1856.0;1144.0;796.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:[C](=[C])[C]([C][C]=O)[C];95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C][C]=O)[C];111.0452:C(=[C])([C][O])[C][C][C]=O;123.0439:C(=[C])([C][O])[C][C]C([C])=O;125.0601:C(=[C])([C][O])[C]([C][C]=O)[C];125.0955:C(=[C])([C][O])[C]([C])[C][C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:C(=[C])([C][O])[C]([C]C([C])=O)[C];159.0807:[C]([C])=C1C([C][C]([C][C]1[C])[C]=[C])=O;161.0962:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1)=O;179.1064:C(=[C])([C][O])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;180.1092:C(=[C])([C][O])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;181.1119:[C][C][C]=[C]C([C][C]([C])C(=[C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C][C]([C]C2([C])[C]1)C(=[C])[C][O])=O 234.161979944 CNP0364617 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FPGPQYSZUYXEAO 250.9274194689181 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0364617 0.7826561123091793
0.7666299597579677 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,16,17) 696.0;348.0;1408.0;1156.0;696.0;1520.0;1408.0;1244.0;1244.0;1044.0;1256.0;696.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C][C]=C([C])[C]1;95.0482:[C]([C][C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C]=[C][C]1;107.0502:[C]([C][C][C]([C])[C])[C]=O;111.0452:[C]([C][C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])[C]([C])[C]C1=[C];123.0439:[C]=[C][C][C][C][C]C(=O)[O];125.0601:[C]=[C][C][C][C][C]C(=O)[O];125.0955:[C]=[C][C]([C])[C][C][C][C]=O;141.0915:[C]=[C][C]([C])[C][C][C]C(=O)[O];157.121:[C]([C])[C][C]([C][C]C(=O)[O])[C][C];159.0807:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]C1=[C];161.0962:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]C1=[C];179.1064:[C]1=[C][C]([C])[C]([C][C]C(=O)[O])[C]C1=[C];180.1092:[C]1[C][C]([C])[C]=[C][C]1[C][C][C]C(=O)[O];181.1119:[C]1[C][C]([C])[C]=[C][C]1[C][C][C]C(=O)[O];219.1372:[C]1=[C][C]([C])[C]([C][C]C(=O)[O])[C]2[C][C][C][C]=C12 234.161979944 CNP0274342 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZUBMNMSJJDMQQ 250.72498212139052 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0274342 0.7814968846191414
0.7662305185888422 InChI=1S/C15H22O2/c1-9-11-7-14(2,3)8-12(15(4,5)17)10(11)6-13(9)16/h6,8-9,11,17H,7H2,1-5H3 696.0;1044.0;348.0;1539.0;796.0;696.0;1639.0;796.0;1244.0;1408.0;1308.0;796.0;1044.0;796.0;696.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;91.0535:[C]1([C])[C]([C])[C]=[C][C]1;93.037:[C]1([C])[C][C]=[C]C1=O;95.0482:[C]1([C])[C][C]=[C]C1=O;95.0864:[C]1([C])[C]([C])[C]=[C][C]1;107.0502:[C]1([C])[C]([C])[C]=[C]C1=O;117.0714:C1(=[C])[C][C]C([C])([C])[C]=[C]1;123.0439:[C](=[C][C]=O)[C]C([C])([C])[O];125.0601:[C](=[C][C]=O)[C]C([C])([C])[O];125.0955:[C](=[C][C]([C])[C])C([C])([C])[O];135.0786:[C]1=[C]C([C][C]1[C][C]([C])[C])=O;159.0807:C12=[C]C([C][C]2[C]C([C])([C])[C]=[C]1)=O;161.0962:C12=[C]C([C][C]2[C]C([C])([C])[C]=[C]1)=O;179.1064:[C]1([C])[C]C(=[C]C1=O)C(=[C])C([C])([C])[O];180.1092:[C]1([C])[C]C(=[C]C1=O)C(=[C])C([C])([C])[O];181.1119:[C]1([C])[C]([C])C(=[C]C1=O)[C]C([C])([C])[O];219.1372:C12=[C]C([C][C]2[C]C([C])([C])[C]=C1C([C])([C])[O])=O 234.161979944 CNP0072274 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H8+2H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA INMINHZDFXCZEL 250.59434558845467 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072274 0.7871827754502262
0.7654756268983326 InChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3 696.0;1856.0;348.0;1320.0;1772.0;796.0;960.0;1408.0;1656.0;1256.0;1492.0;1392.0;960.0;1244.0;1060.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]([C][C])[O];91.0535:[C]1[C]C1([C]=[C])[C][C];93.037:[C]1[C]C1([C])[C][C][O];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1(C(=[C])[C][O])[C];111.0452:C(=[C])([C][O])[C][C][C][O];117.0714:C1([C]C([C])([C])[C][C]1)=[C][C];123.0439:[C](=[C])[C]([C][C]=[C][C][O])[O];125.0601:[C](=[C])[C]([C][C]=[C][C][O])[O];125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C1([C]C([C])([C])[C][C]1[C][O])=[C];141.0915:[C]1[C]C1(C(=[C])[C][O])[C][C][O];159.0807:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C])[O];161.0962:[C]1[C]C12C(=[C])[C]([C]([C])C([C])=[C]2)[O];179.1064:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C][O])[O];180.1092:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C][O])[O];181.1119:[C](=[C])[C]([C]1[C][C]([C])[C]C1=[C][C][O])[O];219.1372:[C]1[C]C12C(=[C])[C]([C]3[C][C]([C])[C]C3=C2[C][O])[O] 234.161979944 CNP0180099 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JHBDUVWVSRZMOV 250.34745958667835 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0180099 0.7744483777004241
0.7652935741537069 InChI=1S/C15H22O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9-10,13-14H,4,6-8H2,1-3H3 696.0;1516.0;348.0;1592.0;1516.0;1416.0;796.0;1680.0;696.0;960.0;1060.0;1404.0;1404.0;1392.0;1856.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C]([C])C(=[C][C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C][C][C]C(=[C][C])[C]=O;111.0452:[C]([C])C1=[C][C]OC1=O;123.0439:[C][C][C]C1=[C][C]OC1=O;125.0601:[C][C][C]C1=[C][C]OC1=O;125.0955:[C]([C])([C])[C][C]([C]=[C][C])[O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:[C]([C])[C]([C]([C])[C])[C]O[C]=O;157.121:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;161.0962:[C]=1[C][C][C]=[C][C]([C][C][C]C1[C])[O];179.1064:[C]([C][C]C1=[C][C]OC1=O)=C([C])[C][C];180.1092:[C]([C])C1=[C][C]([C]([C])[C]([C])[C])OC1=O;181.1119:[C]([C])C1=[C][C]([C]([C])[C]([C])[C])OC1=O;219.1372:[C]=1[C][C]C2=[C][C]([C]([C][C]C1[C])[C][C])OC2=O 234.161979944 CNP0167947 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YITCHUNKOAYVSD 250.2879195562368 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0167947 0.8025292361586686
0.7651395765988231 InChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3 696.0;1044.0;348.0;1856.0;1044.0;1144.0;1044.0;1056.0;696.0;796.0;696.0;1392.0;1144.0;1756.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]1([C])[C][C]([C])[C][C]1;93.037:[C]1([C]C([C]=[C]1)=O)[C];95.0482:[C]1([C]C([C]=[C]1)=O)[C];95.0864:[C]1[C][C]([C])[C][C]1[C];107.0502:[C]1([C]C(C([C])=[C]1)=O)[C];111.0452:[C]1[C]C(C([C][O])=[C]1)=O;123.0439:[C]1([C]C(C([C][O])=[C]1)=O)[C];125.0601:[C]1([C]C(C([C][O])=[C]1)=O)[C];125.0955:[C]([C][O])=[C][C]C([C])([C])[C];135.0786:[C]12[C]C([C]=C1[C][C]([C])[C]2)=O;141.0915:[C]([C]C([C][C][O])=O)[C][C][C];159.0807:[C]12[C]C(C([C])=C1[C]C([C])([C])[C]2)=O;161.0962:[C]([C])C1([C])[C][C]2[C]C([C]=C2[C]1)=O;179.1064:[C]12[C]C(C([C][O])=C1[C]C([C])([C])[C]2)=O;180.1092:[C]12[C]C(C([C][O])=C1[C]C([C])([C])[C]2)=O;181.1119:[C][C]C([C])([C])[C][C]=C([C][O])C([C])=O;219.1372:[C]1[C][C]([C])[C]2C=3[C]([C]C(C3[C][O])=O)[C]C12[C] 234.161979944 CNP0304589 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H2O]+H+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NTWAILWJIBFQKE 250.2375549263348 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0304589 0.78082101607103
0.7644101864602086 InChI=1S/C15H22O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,11-12,17H,5-6,8H2,1-4H3 1060.0;1244.0;348.0;1856.0;1592.0;796.0;696.0;1492.0;1492.0;1244.0;1044.0;1044.0;1244.0;696.0;1856.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:C([C])([C])=[C][C]([C])[C];93.037:C([C])([C])=C([C])[C]=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:[C]([C])C([C])([C][C]=O)[O];123.0439:[C]([C])=[C]C([C][C]([C])[O])=O;125.0601:[C]([C])=[C]C([C][C]([C])[O])=O;125.0955:[C]([C]C([C])=[C])[C][C]([C])[O];135.0786:[C]1[C][C]=[C][C][C]1C([C])([C])[O];141.0915:C([C])([C])=[C]C([C][C]([C])[O])=O;157.121:[C]([C][C][C])[C]C([C])([C][C]=O)[O];159.0807:[C]1[C]C([C])=[C][C]([C]1)C(=[C][C])[C]=O;161.0962:[C]1[C]C([C])=[C][C]([C]1)C(=[C][C])[C]=O;179.1064:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];180.1092:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];181.1119:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]1C([C])([C]C(C2=[C][C])=O)[O] 234.161979944 CNP0191367 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIBWDVKGBMMWPM 249.9990091623245 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0191367 0.7827089809618745
0.7642972122116083 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3 696.0;1520.0;348.0;1856.0;1156.0;1044.0;1308.0;1144.0;796.0;1756.0;960.0;1592.0;1044.0;1756.0;796.0;696.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C][C]([C])[C])=O;91.0535:[C]([C])C([C])([C])[C]=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];123.0439:[C]=[C]C([C]C([C])([C])[O])=O;125.0601:C(=[C])(C([C])=O)C([C])([C])[O];125.0955:[C]([C])([C])[C]([C])[C]=[C][C]=O;135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C(=[C][C][C])([C]=O)C([C])([C])[O];159.0807:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1)=O;161.0962:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C(C(=[C][C]1[C])C([C])([C])[O])=O;180.1092:C1([C])=[C]C(C(=[C][C]1[C])C([C])([C])[O])=O;181.1119:[C][C][C][C]=[C]C(C(=[C])C([C])([C])[O])=O;219.1372:[C]1[C][C]C2=[C]C(C(=[C]C2([C])[C]1)C([C])([C])[O])=O 234.161979944 CNP0250042 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WXPKUEOZWGDJJE 249.9620611327048 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0250042 0.7783298942303416
0.7642957333152274 InChI=1S/C15H22O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(16)17)14(12)8-11/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,16,17) 696.0;348.0;1044.0;1256.0;1639.0;1244.0;1256.0;1656.0;1144.0;696.0;1492.0;1256.0;1656.0;1856.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C]=C([C][C])[C][C]1;93.037:[C]=1[C]=[C][C]C1[C]=O;95.0482:[C]=1[C]=[C][C]C1[C][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]=1[C]=[C][C]([C])C1[C]=O;111.0452:[C]([C])=C([C][C])C([O])=O;117.0714:[C]=1[C]=C([C]([C])[C])[C]([C])[C]1;123.0439:[C]=1[C]=[C][C]([C])C1C([O])=O;125.0601:[C]([C]=[C][C][C])=[C]C([O])=O;135.0786:[C]=1[C]=C([C]([C])[C])[C]C1[C]=O;141.0915:[C]([C])([C])[C][C][C][C]C([O])=O;157.121:[C]([C])([C])[C]([C])[C][C][C]C([O])=O;159.0807:[C][C][C]([C])C1=[C][C]=C([C]1[C])[C]=O;161.0962:[C][C][C]([C])C1=[C][C]=C([C]1[C])[C]=O;179.1064:[C][C][C]([C])C1=[C][C]=C([C]1[C])C([O])=O;180.1092:[C][C][C]([C])C1=[C][C]=C([C]1[C])C([O])=O;181.1119:[C]([C])[C]([C][C]C(=[C])C([O])=O)[C]([C])[C];219.1372:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C][C])C([O])=O 234.161979944 CNP0155966 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H6]+H+;93.037:[C6H2O+2H]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IHNAAHBUSNYLDV 249.9615774622404 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0155966 0.7813519446425474
0.7639943956646681 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3 1060.0;1144.0;348.0;1144.0;1144.0;796.0;960.0;1156.0;796.0;1408.0;796.0;696.0;1044.0;1060.0;1160.0;960.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C]=[C][C])[C][C];107.0502:C([C])([C])=C([C])C([C])=O;111.0452:C([C])([C][O])=C([C])[C]=O;123.0439:[C][C]C([C]=C([C])[C][O])=O;125.0601:C([C])([C][O])=C([C])C([C])=O;125.0955:[C]([C]=[C][C])[C]=C([C])[C][O];135.0786:[C]([C])=C([C])[C]C([C]=[C][C])=O;141.0915:[C]([C])C(=C([C])[C][O])C([C])=O;159.0807:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;161.0962:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;179.1064:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;180.1092:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;181.1119:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;219.1372:[C]1[C][C]=C([C])[C]C(C([C][C]=[C]1)=C([C])[C][O])=O 234.161979944 CNP0215323 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OYONKNQJEXRUQZ 249.86302551277987 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0215323 0.7765983677003621
0.7638678624207689 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h5,8-9,12-14H,4,6-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;1592.0;796.0;1156.0;1144.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C]=C([C])[C][C]1[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]([C])[C][C]=C([C])[C]=O;111.0452:C([C])(=[C][C][C])C(=O)[O];123.0439:C([C])(=[C][C]([C])[C])C(=O)[O];125.0601:[C]([C])[C][C]=C([C])C(=O)[O];135.0786:[C]([C][C][C])[C][C]=C([C])[C]=O;141.0915:[C]([C][C])[C][C]=C([C])C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C][C]=C([C])[C]=O)[C]1;161.0962:[C]1[C]=C([C])[C]([C][C]=C([C])[C]=O)[C]1;179.1064:[C]1[C]=C([C])[C]([C][C]=C([C])C(=O)[O])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=C([C])C(=O)[O] 234.161979944 CNP0222261 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUHPCDQQVWLRRY 249.82164303755752 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0222261 0.7782004043450222
0.762301443943275 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,9,11-12,14,17H,1,4-6,8H2,2-3H3 1144.0;1156.0;348.0;1244.0;1492.0;1244.0;796.0;1156.0;1044.0;1044.0;796.0;1144.0;1056.0;1592.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C]([C])[C][C]([C]=[C])[O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])[C][C][C]=[C][C]=O;111.0452:[C][C][C]([C]=[C][C]=O)[O];123.0439:[C]1[C][C]([C]=C([C]=O)[C]1)[O];125.0601:[C]([C])[C][C]([C]=[C][C]=O)[O];125.0955:[C]1([C])[C][C]([C]=[C][C]1[C])[O];135.0786:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];141.0915:[C]([C])[C]([C])C(=[C][C][O])[C]=O;161.0962:[C]1[C][C]([C][C]1C(=[C])[C]=O)C(=[C])[C];179.1064:[C]1[C][C][C]C12[C][C][C]([C]=C2[C]=O)[O];180.1092:[C]([C])C1([C])[C]([C])[C][C]([C]=C1[C]=O)[O];181.1119:[C]([C])C1([C])[C]([C])[C][C]([C]=C1[C]=O)[O];219.1372:[C]1[C][C]([C]C12[C]([C])[C][C]([C]=C2[C]=O)[O])[C]=[C] 234.161979944 CNP0211106 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DQVQLOWWWCINKG 249.3093486251552 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0211106 0.7826764656229152
0.7622966450887186 InChI=1S/C15H22O2/c1-9(2)11-7-14(17)12-5-6-13(16)10(3)15(12,4)8-11/h5,10-11,13,16H,1,6-8H2,2-4H3 1256.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1392.0;1592.0;1392.0;696.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;93.037:[C](=[C])[C]([C][C]=O)[C];95.0482:C(=[C])([C])[C][C][C]=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C]=[C][C]([C])[C][C]1[O];111.0452:[C]([C]=[C]C([C])=O)[C][O];123.0439:[C]([C]=[C][C]=O)[C]([C][C])[O];125.0601:[C]([C]=[C][C]=O)[C]([C][C])[O];125.0955:[C]1[C]=[C][C]([C])[C]([C])[C]1[O];135.0786:[C][C]=C1C([C][C][C][C]1[C])=O;141.0915:[C]([C]=[C]C([C])=O)[C]([C][C])[O];159.0807:[C][C]=C1C([C][C]([C][C]1[C])[C]=[C])=O;161.0962:C(=[C])([C])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;179.1064:[C]1[C]=C2C([C][C][C]C2([C])[C][C]1[O])=O;180.1092:[C]1[C]=C(C([C])=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]=C(C([C])=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]=C2C([C][C]([C]C2([C])[C]([C])[C]1[O])[C]=[C])=O 234.161979944 CNP0159192 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ADFOBJKOWRHSOK 249.30777916819935 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0159192 0.782251447515507
0.7621370519439401 InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3 696.0;696.0;348.0;2151.0;708.0;808.0;348.0;696.0;348.0;796.0;696.0;1934.0;1244.0;448.0;1156.0;1044.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];79.0206:c1([C])[c]o[c][c]1;91.0535:[C]([C])([C][c][c])[C]=[C];93.037:c1([C])[c]o[c]c1[C];95.0482:c1([C])[c]o[c]c1[C];95.0864:[C]1[C]=[C][C]C1([C])[C];107.0502:[C]([C])[C]c1[c]o[c][c]1;111.0452:c1([C])[c]o[c]c1[C][O];123.0439:[C][C]c1[c]o[c]c1[C][O];125.0601:[C][C]c1[c]o[c]c1[C][O];125.0955:[C]([C])[C]c([c])c([C][O])[c];135.0786:[C]([C])([C]c1[c]o[c][c]1)[C]=[C];141.0915:[C]([C])[C]c1[c]o[c]c1[C][O];159.0807:[C]([C])([C]c1[c]o[c]c1[C])C(=[C])[C];161.0962:[C][C]=C([C])[C]([C])[C]c1[c]o[c][c]1;179.1064:[C]([C])([C]c1[c]o[c]c1[C][O])C(=[C])[C];180.1092:[C]([C])([C]c1[c]o[c]c1[C][O])C(=[C])[C];219.1372:[C]1[C]=C([C]C1([C])[C])[C][C]c2[c]o[c]c2[C][O] 234.161979944 CNP0282214 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HKHFXLOHBNXUKB 249.25558451044827 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;219.1372_35.1 18 35 957 957_CNP0282214 0.7831106978954903
0.7620303702193508 InChI=1S/C15H22O2/c1-10(2)11-4-6-15(3)7-5-14(17)12(9-16)13(15)8-11/h11,16H,1,4-9H2,2-3H3 1144.0;1520.0;348.0;1492.0;796.0;1044.0;1044.0;1044.0;1144.0;1392.0;1044.0;1592.0;1856.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C([C][C])=O;95.0482:[C]([C][O])=[C][C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C][O])(=[C][C])C([C])=O;123.0439:[C]1[C]C(C([C][O])=[C][C]1)=O;125.0601:[C]1[C]C(C([C][O])=[C][C]1)=O;125.0955:[C]([C])C([C])([C])[C]=[C][C][O];135.0786:[C]1[C]C([C]=C([C])C1([C])[C])=O;141.0915:C([C][O])(=C([C])[C]([C])[C])[C]=O;157.121:[C]([C])[C]([C])[C][C]C([C][C][O])=O;159.0807:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;179.1064:[C]1[C][C][C]C2=C([C][O])C([C][C][C]12)=O;180.1092:[C]([C])C1([C])[C][C]C(C([C][O])=C1[C])=O;181.1119:[C]([C])C1([C])[C][C]C(C([C][O])=C1[C])=O;219.1372:[C]1[C][C]([C]C2=C([C][O])C([C][C]C12[C])=O)[C]=[C] 234.161979944 CNP0124050 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MGKBQWITEFFDAG 249.22069443975656 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0124050 0.7845958438049778
0.7617720715543083 InChI=1S/C15H22O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h5-6,16-17H,7-9H2,1-4H3 696.0;1772.0;348.0;1144.0;1920.0;1324.0;1156.0;1144.0;2384.0;1772.0;2120.0;1920.0;1672.0;1672.0;2020.0;2384.0;1144.0;796.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c][c][C][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])[c][c][c][C][O];95.0482:[c][c]c([C])[c][C][O];95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[c]1[c][c]c([C][O])[c][c]1;111.0452:[c]([C][O])[c][C]([C])[C][O];117.0714:c1([c])[c][C]([C])[C]C1([C])[C];123.0439:[c]([C][O])c([c])[C]([C])[C][O];125.0601:[c]([C][O])c([c])[C]([C])[C][O];125.0955:[c]1[c][C]([C])[C]C1([C])[C][O];135.0786:c1([c])[c]C([C])([C][C]1[C])[C][O];141.0915:[c]([C][O])c([c])C([C])([C])[C][O];157.121:[c]([C])c([C][O])[c]C([C])([C])[C][O];159.0807:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C];161.0962:[c]1[c]c([C])c([C][O])[c]c1[C]([C])[C];179.1064:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C][O];180.1092:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C][O];181.1119:[c]([C][O])c1[c]C([C])([C])[C]C1([C])[C][O];219.1372:[c]1[c][c]c([C][O])c2c1C([C])([C])[C]C2([C])[C][O] 234.161979944 CNP0240730 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H5+H]+H+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H9O2-2H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UQQKKLVKVVJDEX 249.136218314932 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0240730 0.8192924480096021
0.7611274097938159 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3 696.0;348.0;1244.0;1856.0;1656.0;1144.0;1320.0;1308.0;1244.0;960.0;1144.0;1244.0;1044.0;1144.0;1156.0;1056.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C])[C][C]=[C]1;93.037:[C]([C])([C][C][C])[C]=O;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C]=[C]1;107.0502:[C]1([C])[C][C][C][C]C1=O;111.0452:[C]1[C][C][C][C](C1=O)[O];117.0714:[C]1[C][C]([C])[C][C]=C1[C]=[C];125.0601:[C]1([C])[C][C][C][C](C1=O)[O];125.0955:[C]1[C][C]([C])[C]([C]=[C]1)[C][O];135.0786:[C]1[C][C]([C])[C](C([C])=[C]1)[C][O];141.0915:[C]([C])([C])[C][C](C([C][C])=O)[O];157.121:[C][C][C]([C])[C][C](C([C][C])=O)[O];159.0807:C(=[C])([C])[C]=C1[C][C]([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C]=C1[C][C]([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C]=C1[C][C]([C])C([C]([C]1)[O])=O;180.1092:C(=[C])([C])[C]=C1[C][C]([C])C([C]([C]1)[O])=O;181.1119:[C]1[C][C][C]2C([C][C]([C])C([C]2[O])=O)=[C]1;219.1372:[C]1[C][C]([C])[C]2C([C][C]([C])C([C]2[O])=O)=C1[C]=[C] 234.161979944 CNP0227111 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H11-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FADWFQYYMOXRJB 248.92538281820185 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0227111 0.778533375576601
0.7607429749693769 InChI=1S/C15H22O2/c1-12-5-3-7-13(2)9-15(17)10-14(11-16)8-4-6-12/h6-7,10-11,15,17H,3-5,8-9H2,1-2H3 1060.0;1156.0;348.0;1244.0;1156.0;960.0;796.0;1044.0;796.0;1044.0;796.0;960.0;796.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];111.0452:[C]([C])C(=[C][C][O])[C]=O;123.0439:[C](=[C])[C][C]([C]=[C][C]=O)[O];125.0601:[C]([C])C(=[C][C]([C])[O])[C]=O;125.0955:[C][C][C]=C([C])[C][C]([C])[O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];159.0807:[C][C][C]C(=[C][C][C]C([C])=[C])[C]=O;161.0962:[C]([C])=C([C])[C][C][C]=C([C][C])[C]=O;179.1064:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];180.1092:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];181.1119:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];219.1372:[C]1[C][C]=C([C])[C][C]([C]=C([C][C][C]=[C]1)[C]=O)[O] 234.161979944 CNP0291900 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZHBYOYWMNXDEEV 248.7996540839443 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0291900 0.7742717356118457
0.7605340982898549 InChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3 696.0;1244.0;348.0;1592.0;960.0;1056.0;1044.0;1392.0;1044.0;1144.0;1044.0;1244.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]C([C])=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C](=[C])[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]1[C][C]([C])[C][C]([C])[C]1[O];135.0786:[C]1[C][C][C][C]C1(C([C])=[C])[O];141.0915:C([C])(=[C][C]=O)C([C])([C][C])[O];159.0807:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:C(=[C])([C])[C]1[C]C([C])(C([C])=[C]C1=O)[O];180.1092:[C]1[C][C]([C])[C][C]C1(C([C])=[C][C]=O)[O];181.1119:[C]1[C][C]([C])[C][C]C1(C([C])=[C][C]=O)[O];219.1372:[C]1[C][C]([C])[C][C]2[C]([C]=[C])C([C]=C([C])C12[O])=O 234.161979944 CNP0266934 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HOLIHXDZFDKQLT 248.7313413326982 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0266934 0.7826484695263275
0.7599319660213121 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1539.0;1044.0;1144.0;796.0;796.0;1492.0;1044.0;1144.0;796.0;1392.0;1756.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]=O)=[C][C];91.0535:C=1([C])[C][C][C]([C])[C]1;93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:[C]([C][C]([C])[C]([C])[O])=O;123.0439:C1([C]C([C])([C]=[C]1)[C][O])=O;125.0601:C1([C]C([C])([C]=[C]1)[C][O])=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C=1([C])C([C][C]([C])C1[C][C])=O;141.0915:[C]([C])C([C][C]([C])[C]([C])[O])=O;159.0807:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2)=O;161.0962:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2)=O;179.1064:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2[O])=O;180.1092:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2[O])=O;181.1119:[C]([C]C([C])([C])[C])[C]([C]([C])[C][C]=O)[O];219.1372:[C]12[C]C([C])([C])[C][C]1[C](C3([C])[C]C([C]=C23)=O)[O] 234.161979944 CNP0245285 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA MCUHUORHNRBSNW 248.53441503162756 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0245285 0.7772651279526557
0.7593067259335182 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3 696.0;1856.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1492.0;1044.0;1144.0;696.0;1392.0;1756.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])([C])[C]=O;91.0535:C=1([C])[C][C][C]([C])[C]1;93.037:[C]1([C][C]([C])[C]=[C]1)[O];95.0482:[C]1([C][C]([C])[C]=[C]1)[O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C][C]([C])[C][C]1[C]=O;111.0452:[C]([C][C]([C])C([C])=O)[O];123.0439:[C]1([C]C([C])([C]=[C]1)[C]=O)[O];125.0601:[C]1([C]C([C])([C]=[C]1)[C]=O)[O];125.0955:[C]1[C]C([C])([C])[C][C]1[C]=O;135.0786:[C]([C])=C1[C][C]C(C1([C])[C])=O;141.0915:[C]([C])[C]([C][C]([C])C([C])=O)[O];159.0807:C=1([C])[C][C]C2([C])C1[C][C]([C])C2=O;161.0962:C=1([C])[C][C]C2([C])C1[C][C]([C])C2=O;179.1064:C=1([C])[C]([C]C2([C])C1[C][C]([C])C2=O)[O];180.1092:C=1([C])[C]([C]C2([C])C1[C][C]([C])C2=O)[O];181.1119:[C]([C]C([C])([C])[C])C([C]([C])[C][C][O])=O;219.1372:[C]12[C]C([C])([C])[C][C]1C(C3([C])[C][C]([C]=C23)[O])=O 234.161979944 CNP0131406 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA DMCWLSNRDNSZJO 248.32993135884857 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0131406 0.7760964748066034
0.7591480433074167 InChI=1S/C15H22O2/c1-9-5-6-13(16)10(2)7-11-12(9)8-15(3,4)14(11)17/h7,9,13,16H,5-6,8H2,1-4H3 696.0;1408.0;348.0;1539.0;1044.0;1144.0;1320.0;796.0;1308.0;1756.0;1656.0;796.0;796.0;1856.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C][C][C]=O;91.0535:[C]=1[C]C([C])([C])[C][C]1;93.037:[C]=1[C][C]([C])C([C]1)=O;95.0482:[C]=1[C][C]([C])C([C]1)=O;95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]=1[C]C([C])([C])C([C]1)=O;111.0452:C([C])(=[C][C][C]=O)[C][O];123.0439:C([C])(=[C][C][C]=O)[C]([C])[O];125.0601:C([C])(=[C][C][C]=O)[C]([C])[O];125.0955:[C]([C][C][C])[C](C([C])=[C])[O];135.0786:[C]([C])C=1[C]C([C])([C])C([C]1)=O;141.0915:[C]([C])[C](C([C])=[C][C][C]=O)[O];159.0807:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1)[C]=O;161.0962:[C]([C])=[C]C1=C([C]C([C])([C])C1=O)[C];179.1064:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1[O])[C]=O;180.1092:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1[O])[C]=O;181.1119:[C]([C][C]C=1[C]C([C])([C])C([C]1)=O)[C][O];219.1372:[C]1[C][C]C=2[C]C([C])([C])C(C2[C]=C([C])[C]1[O])=O 234.161979944 CNP0295254 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XWJRORQTJORDHX 248.27803448463192 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0295254 0.7815652813181527
0.7588955946103468 InChI=1S/C15H22O2/c1-10-8-11(9-12(16)13(10)17)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])c([c][c])[O];91.0535:[c]([C])[c]c([c])[C][C];93.037:c([C])([c])c([c][c])[O];95.0482:c([C])([c][c][c])[c][O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:[c]1[c][c][c]c(c1[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:c1([C])[c][c][c]c(c1[O])[O];125.0955:[c]([c][c][O])[C]([C])[C]([C])[C];135.0786:c1([C])[c]c([c][c]c1[O])[C][C];159.0807:[C]([C])[C]([C])c1[c]c([C])c([c][c]1)[O];161.0962:[C]([C])[C]([C])c1[c]c([C])c([c][c]1)[O];179.1064:[C]([C])[C]([C])c1[c]c([C])c(c([c]1)[O])[O];180.1092:[C]([C])[C]([C])c1[c]c([C])c(c([c]1)[O])[O];181.1119:[C]1[C][C]C([C])([c][c]c([c][O])[O])[C]1[C];219.1372:[C]1[C][C]C([C])(c2[c][c]c(c([c]2)[O])[O])C1([C])[C] 234.161979944 CNP0224014 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RAIWLVBQMWXTFS 248.19547158156016 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0224014 0.8645298969348392
0.7584131898669377 InChI=1S/C15H22O2/c1-9(2)12-5-6-15(8-12)10(3)7-13(16)14(17)11(15)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1144.0;1156.0;348.0;1244.0;1856.0;796.0;1156.0;1044.0;1044.0;796.0;1044.0;1044.0;1392.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]([C])[C][C]([C])[C][O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:[C]=[C]C([C]([C][C])[O])=O;123.0439:[C]1=[C]C([C]([C]([C])[C]1)[O])=O;125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]1[C]([C])[C][O];135.0786:[C]1[C][C][C][C]1C([C])=[C][C]=O;141.0915:[C]([C])[C]([C])[C]([C])[C]([C]=O)[O];159.0807:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];161.0962:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];179.1064:[C]1[C][C][C]C12[C]=[C]C([C]([C]2[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=[C]C([C]([C]1[C])[O])=O;181.1119:[C]([C])C1([C])C([C])=[C]C([C]([C]1[C])[O])=O;219.1372:[C]1[C][C]([C]C12C([C])=[C]C([C]([C]2[C])[O])=O)[C]=[C] 234.161979944 CNP0343555 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XNIBIEVBMJDRPE 248.0377019573405 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0343555 0.7803413620701105
0.7580858080691483 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;1144.0;796.0;696.0;696.0;796.0;1508.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C][C]C([C][C])=O;111.0452:[C]([C])=C([C][C]=O)[C]=O;123.0439:C([C])([C])=C([C][C]=O)[C]=O;125.0601:C([C])([C])=C([C][C]=O)[C]=O;125.0955:[C]([C][C][C]([C])[C]=O)=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:[C]([C])[C]([C])C([C][C][C]=O)=O;161.0962:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;179.1064:C([C])([C])=C([C][C]=O)C([C]C([C])=[C])=O;180.1092:[C]([C])[C]([C])C([C]C(=C([C])[C])[C]=O)=O;181.1119:[C]([C])[C]([C])C([C]C(=C([C])[C])[C]=O)=O;219.1372:[C]=1[C][C][C]([C])C([C]C(=[C][C])C([C]C1[C])=O)=O 234.161979944 CNP0360576 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZYPUZCWWTYIGFV 247.9306323152624 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0360576 0.7670322772789194
0.7580016170717948 InChI=1S/C15H22O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h13H,1,5-9H2,2-4H3 1060.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;960.0;1044.0;960.0;696.0;796.0;1508.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C][C]C([C])=C([C])[C]=O;111.0452:[C]([C]C([C])=O)[C][C]=O;123.0439:[C]([C]C([C])=O)C(=[C])[C]=O;125.0601:[C]([C]C([C])=O)[C]C([C])=O;125.0955:[C]([C]C([C])=O)[C]=C([C])[C];135.0786:[C]1[C]C([C])=C([C])C([C][C]1)=O;141.0915:[C]([C]C([C])=O)[C]C([C][C])=O;161.0962:[C]1[C]C([C])=C([C])C([C][C]1[C]=[C])=O;179.1064:[C]1[C][C]=C([C][C]C([C])=O)C([C][C]1)=O;180.1092:[C][C]C([C])=C([C][C]C([C])=O)C([C])=O;181.1119:[C][C]C([C])=C([C][C]C([C])=O)C([C])=O;219.1372:[C]1[C]C([C])=C([C][C]C([C])=O)C([C][C]1[C]=[C])=O 234.161979944 CNP0232781 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KRTNPPCFSXXCMJ 247.90309779741904 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0232781 0.765524806513645
0.7575106655527273 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,14,16H,4-5,7-9H2,1-3H3 1244.0;348.0;1244.0;1244.0;796.0;696.0;1056.0;1044.0;1244.0;796.0;696.0;796.0;696.0;1256.0;1056.0;796.0;696.0;696.0 2 79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:[C]([C])=C([C][C][O])[C]=O;123.0439:[C]([C])=C([C][C][O])C([C])=O;125.0601:C([C])([C])=C([C][C][O])[C]=O;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:C([C])([C])=C([C][C][O])C([C])=O;159.0807:C([C])([C])=C([C][C])C([C]C([C])=[C])=O;161.0962:C([C])([C])=C([C][C])C([C]C([C])=[C])=O;179.1064:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;180.1092:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;181.1119:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;219.1372:[C]=1[C][C]C(=[C])[C]([C]C(=[C][C])C([C]C1[C])=O)[O] 234.161979944 CNP0194240 C15H22O2 79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XAEWJBWSIZVXNK 247.74253296522863 79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0194240 0.7799209077145343
0.7574673125431133 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)15-13(12)6-11(8-16)7-14(15)17/h6-7,9-10,12,16-17H,4-5,8H2,1-3H3 696.0;1684.0;348.0;1772.0;1144.0;1672.0;1244.0;1256.0;1572.0;696.0;1920.0;1572.0;1244.0;1672.0;796.0;696.0;696.0;796.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:c([c])([c][c][O])[C];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[C]([C])([C])[c]c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([c][c][c]c([c]1)[O])[C];111.0452:c([c])([c]c([c])[O])[C][O];123.0439:c1([c][c][c]c([c]1)[O])[C][O];125.0601:[C]([C])[c]c([c][c][C][O])[O];125.0955:[C]([C])([C])[C][c][c][c][C][O];135.0786:[C]([C])([C])c1[c][c][c][c]c1[O];141.0915:[C]([C])([C])[c]c([c][c][C][O])[O];159.0807:[C]1[C][C]([C])c2c([c][c][c]c2[O])[C]1;161.0962:[C]1[C][C]([C])c2c([c][c][c]c2[O])[C]1;179.1064:[C][C][C]([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C]([C])c1[c][c]c([c]c1[O])[C][O];181.1119:[C]1[C][C]([C])c([c][C]1)c([c][c][C][O])[O];219.1372:[C]1[C][C]([C])c2c([c]c([c]c2[O])[C][O])[C]1[C][C] 234.161979944 CNP0147278 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZCURUYBTMVDZFO 247.7283544395631 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0147278 0.8604275806305995
0.7572412290355972 InChI=1S/C15H22O2/c1-13(2)8-9-10(12(13)17)14(3)6-5-7-15(14,4)11(9)16/h12,17H,5-8H2,1-4H3 696.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1044.0;1144.0;696.0;1144.0;1256.0;1056.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C]C([C])([C])[C][C]1;93.037:[C]=1[C][C]([C])[C]([C]1)[O];95.0482:[C]=1[C][C]([C])[C]([C]1)[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1[C][C]C([C])([C]=O)[C]1;123.0439:C=1([C][C]([C])[C]([C]1)[O])[C]=O;125.0601:C=1([C][C]([C])[C]([C]1)[O])[C]=O;125.0955:[C]1[C][C]C([C])([C]=O)[C]1[C];135.0786:[C]1[C][C]C2([C])C([C]=[C][C]12)=O;157.0608:[C]1[C][C]C2([C])C([C]=C([C])C12[C])=O;159.0807:[C]1[C][C]C2([C])C([C]=C([C])C12[C])=O;161.0962:[C]1[C][C]C2([C])C(C([C])=[C]C12[C])=O;179.1064:[C]1[C][C]C2([C])C([C]=C([C][O])C12[C])=O;180.1092:[C]1[C][C]C2([C])C([C]=C([C][O])C12[C])=O;181.1119:C=1([C]C([C])([C])[C]([C]1)[O])C([C]([C])[C])=O;219.1372:[C]1[C][C]C2([C])C(C=3[C][C]([C])[C](C3C12[C])[O])=O 234.161979944 CNP0171867 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VPYSTMZLNKAVRU 247.6544142254371 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0171867 0.775602210453321
0.7570651513729622 InChI=1S/C15H22O2/c1-9(2)10-6-14(3,4)7-11-13(10)12(16)8-15(11,5)17/h6,9,17H,7-8H2,1-5H3 696.0;1492.0;348.0;1856.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1408.0;1144.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]C([C])([C])[C])=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])[C]=[C][C]([C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C][C]([C])[C])C([C])([C])[O];135.0786:[C]1=[C]C([C])([C])[C][C]=C1[C]=O;159.0807:[C]([C])([C])C(=[C])C1=[C][C]([C])[C]C1=O;161.0962:[C]([C])C1=[C]C([C])([C])[C][C]=C1[C]=O;179.1064:[C]([C])([C])C(=[C])C1=[C]C([C])([C]C1=O)[O];180.1092:[C]([C])([C])C(=[C])C1=[C]C([C])([C]C1=O)[O];181.1119:C1([C]C([C])([C])[C])=[C]C([C]C1([C])[O])=O;219.1372:[C]([C])C1=[C]C([C])([C])[C]C2=C1C([C]C2([C])[O])=O 234.161979944 CNP0142724 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CDGJALSODSFJMM 247.5968283350682 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0142724 0.7794736553665893
0.756896836102787 InChI=1S/C15H22O2/c1-10-4-6-12-13(15(12,2)3)8-11(9-16)5-7-14(10)17/h8-9,12-14,17H,1,4-7H2,2-3H3 1492.0;1420.0;348.0;1244.0;1056.0;1044.0;796.0;1044.0;796.0;1408.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C]=O)[C];91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C]([C]C(=[C])[C]=O)[C]([C])[O];125.0601:[C]([C][C][C]=O)[C]([C]=[C])[O];125.0955:[C]([C][C]=[C])[C](C(=[C])[C])[O];135.0786:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;141.0915:[C]([C][C][C]=O)[C](C(=[C])[C])[O];159.0807:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)[C]1[C];161.0962:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)[C]1[C];179.1064:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];180.1092:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];181.1119:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];219.1372:[C]1[C]C(=[C])[C]([C][C]C(=[C][C]2[C]1[C]2[C])[C]=O)[O] 234.161979944 CNP0218103 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SMLLTPJHIAAVDS 247.5417811215224 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0218103 0.7772025620854893
0.756345200956303 InChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3 696.0;348.0;1244.0;1244.0;1044.0;1144.0;1244.0;1044.0;1492.0;1044.0;696.0;1044.0;1492.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C])[C]C1=[C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C][C]=O)[C][C]1[C];95.0864:[C]1[C][C]([C])[C]C1=[C];107.0502:[C]1[C][C][C]C1=[C][C][O];111.0452:[C]([C])[C]=C([C][O])[C]=O;123.0439:[C]([C])=C([C][O])C([C][C])=O;125.0601:[C]([C])[C]=C([C][O])C([C])=O;125.0955:[C]1[C][C]([C])[C]C1=[C][C][O];135.0786:[C]1[C][C]([C])[C]C1=[C]C([C])=O;141.0915:[C]([C][C][C])[C]=C([C][O])[C]=O;159.0807:C1([C])=[C]C([C][C]2[C]([C]1)C2([C])[C])=O;161.0962:[C]1[C][C]([C])[C]2C1=[C]C([C][C][C]2)=O;179.1064:C1([C][O])=[C][C][C]2[C]([C]C1=O)C2([C])[C];180.1092:C1([C][O])=[C][C][C]2[C]([C]C1=O)C2([C])[C];181.1119:[C]([C])[C]=C([C][O])C([C][C][C]([C])[C])=O;219.1372:[C]1[C][C][C]2C1=C([C][O])C([C][C]3[C]2C3([C])[C])=O 234.161979944 CNP0120738 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CSYGBALGUZIIBA 247.36136981554705 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0120738 0.7767808233168302
0.756055608548773 InChI=1S/C15H22O2/c1-13(2)5-9-4-10-7-17-12(16)15(10)8-14(15,3)11(9)6-13/h4,9,11-12,16H,5-8H2,1-3H3 696.0;348.0;1504.0;1868.0;1504.0;796.0;1320.0;1308.0;1504.0;1044.0;960.0;1404.0;1404.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:C(=[C])([C])[C]1[C][C]1[C];93.037:[C]([C][O])[C]1[C][C]1[C];95.0482:C1([C])([C][C]1[C][O])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C]O[C]C21[C][C]2[C];111.0452:[C]1[C]O[C](C21[C][C]2)[O];117.0714:[C]1[C]=C([C])[C]2[C]C2([C])[C]1;123.0439:C1(=[C])[C]O[C](C21[C][C]2)[O];125.0601:[C]1[C]O[C](C21[C][C]2[C])[O];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C([C][O])[C]2[C]C2([C])[C]1;141.0915:[C]([C])C1([C])[C][C]1[C]([O])O[C];159.0807:[C]1[C]=C2[C]O[C]C32[C]C3([C])[C]1[C];161.0962:[C]1[C]=C2[C]O[C]C32[C]C3([C])[C]1[C];179.1064:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])[O];180.1092:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])[O];181.1119:[C]([C]=[C][C]O[C][O])[C][C]C([C])([C])[C];219.1372:[C]12[C]=C3[C]O[C](C43[C]C4([C])[C]2[C][C]([C])[C]1)[O] 234.161979944 CNP0207814 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JPFARHSFKRUMBZ 247.2666591271944 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0207814 0.7795102255476984
0.7559017079936023 InChI=1S/C15H22O2/c1-10(2)12-4-5-13(16)15-8-6-11(3)14(15,17-15)9-7-12/h11-12H,1,4-9H2,2-3H3 696.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;1404.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C][C]2[C]1O2;93.037:[C]([C][C][C]=[C])[C]=O;95.0482:[C]1[C][C]([C])[C]2[C]1O2;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C]C2([C][C])[C]1O2;111.0452:[C]1[C][C][C]2C1([C]=O)O2;123.0439:[C]1[C][C]([C])[C]2C1([C]=O)O2;125.0601:[C]1[C][C]([C])[C]2C1([C]=O)O2;125.0955:[C]([C][C]([C])C(=[C])[C])[C]=O;135.0786:[C]1[C][C]([C])C2([C][C][C])[C]1O2;141.0915:[C]([C])C([C]([C][C][C][C])[O])=O;161.0962:[C]1[C][C]([C])C2([C][C][C][C]=[C])[C]1O2;179.1064:[C]1[C][C]([C][C][C]2[C](C1=O)O2)C(=[C])[C];180.1092:[C]([C])C(C12[C][C][C]([C])C1([C][C])O2)=O;181.1119:[C]([C])C(C12[C][C][C]([C])C1([C][C])O2)=O;219.1372:[C]1[C][C]([C][C]C23[C]([C])[C][C]C2(C1=O)O3)[C]=[C] 234.161979944 CNP0203497 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UHZUQJMIYUEZGO 247.21632622087827 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0203497 0.774346721186319
0.7556174643775944 InChI=1S/C15H22O2/c1-9-5-7-14(3)10(2)11-6-8-17-12(11)13(16)15(9,14)4/h6,8-10,13,16H,5,7H2,1-4H3 696.0;1044.0;348.0;796.0;696.0;1044.0;1156.0;1144.0;796.0;696.0;1044.0;1656.0;1920.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[c]1[c]c([C])[c]o1;93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C][C])c([C])o1;111.0452:[c]1[c]c([C])c([C][O])o1;123.0439:[c]1[c]c([C][C])c([C][O])o1;125.0601:[c]1[c]c([C][C])c([C][O])o1;125.0955:[C]1[C][C]C([C])([C][O])[C]1[C];135.0786:[C]([C])(c([c])[c]o[c])[C]([C])[C];141.0915:[C]([C])([C])[C]([C])[C]([c]o[c])[O];159.0807:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;161.0962:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;179.1064:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C](c2o1)[O];180.1092:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C](c2o1)[O];181.1119:[c]1[c]c([C][C])c([C]([C]([C])[C][C])[O])o1;219.1372:[C]1[C][C]C2([C])[C](c3c([c][c]o3)[C]([C])C12[C])[O] 234.161979944 CNP0230727 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MDKGOSUFACVFIC 247.12336484540032 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0230727 0.7874545954751733
0.7556142713442601 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(17-3)14(8-13(10)12)11(2)9-16/h7-8,10-11,16H,4-6,9H2,1-3H3 696.0;1772.0;348.0;1672.0;1784.0;1584.0;1224.0;1144.0;1672.0;1684.0;1772.0;1572.0;1784.0;1144.0;1224.0;796.0;696.0;696.0;796.0;1920.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])O[C];91.0535:[C]1[C][C][c]c([c])[C]1;93.037:[C]([C])([C][O])[c][c][c];95.0482:[C]([C])([C][O])[c][c][c];95.0864:[C]1[C][C][c][c][C]1[C];107.0502:[c]1[c]c([c][c][c]1)O[C];111.0452:[C]([C][O])[c]c([c])O[C];117.0714:[C]1[C][C]c([c][c])[c][C]1[C];123.0439:[C]([C][O])c([c])c([c])O[C];125.0601:[C]([C][O])c([c])c([c])O[C];125.0955:[C]([C])([C])c([c])c([c])O[C];135.0786:[C]([C])c1[c][c][c][c]c1O[C];141.0915:[C]([C])([C][O])c([c])c([c])O[C];159.0807:[C]1[C][C]c2[c]c([c][c]c2[C]1)O[C];161.0962:[C]1[C][C]c2[c]c([c][c]c2[C]1)O[C];179.1064:[C]([C])([C][O])c1[c][c]c([C])[c]c1O[C];180.1092:[C]([C])([C][O])c1[c][c]c([C])[c]c1O[C];181.1119:[C]([C])([C])[c][c]c([C]([C])[C][O])[c]O[C];219.1372:[C]1[C][C]c2[c]c(c([c]c2[C]1)[C]([C])[C][O])O[C] 234.161979944 CNP0329694 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA WXZZUVOODPQACK 247.12232056945533 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0329694 0.8918140566299095
0.7552685274651197 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(14,3)12-9-11(10-16)5-6-13(12)17/h5-6,9,16-17H,4,7-8,10H2,1-3H3 696.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;2020.0;1244.0;1156.0;1044.0;696.0;796.0;2020.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([c][c]c1[O])[C];111.0452:[c]([c]c([c])[C][O])[c][O];123.0439:[c]1[c]c([c][c]c1[O])[C][O];125.0601:[c]1[c]c([c][c]c1[O])[C][O];125.0955:c([c])([c][C]([C])[C]([C])[C])[O];135.0786:[c]1[c][c][c]c(c1[O])[C]([C])[C];159.0807:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C];161.0962:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C];179.1064:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C][O];180.1092:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C][O];181.1119:[c]([c]c(c([c])[O])[C]([C])[C]([C])[C])[C][O];219.1372:[c]1[c]c([c]c(c1[O])C2([C])[C][C][C][C]2[C])[C][O] 234.161979944 CNP0268346 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWMTZMQSBMDBRO 247.00924564091565 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0268346 0.8659462930222444
0.7552685274651197 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(14,3)12-7-11(10-16)8-13(17)9-12/h7-9,16-17H,4-6,10H2,1-3H3 696.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;2020.0;1244.0;1156.0;1044.0;696.0;796.0;2020.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c])[c]c([c])[O];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([c][c][c]c([c]1)[O])[C];111.0452:c([c])([c]c([c])[O])[C][O];123.0439:c1([c][c][c]c([c]1)[O])[C][O];125.0601:c1([c][c][c]c([c]1)[O])[C][O];125.0955:[c]([c][c][O])[C]([C])[C]([C])[C];135.0786:[c]1[c]c([c]c([c]1)[O])[C]([C])[C];159.0807:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C];161.0962:[c]1[c]c([c]c([c]1)[O])[C]([C])[C]([C])[C];179.1064:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C][O];180.1092:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C][O];181.1119:[c]([c]c([c][c][C]([C])[C]([C])[C])[O])[C][O];219.1372:[C]1[C][C]C([C])(c2[c]c([c]c([c]2)[O])[C][O])[C]1[C] 234.161979944 CNP0425389 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NQMYQHBIVGUVOA 247.00924564091565 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0425389 0.8513086182738133
0.7552626852559896 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9,12,14,16-17H,1,6,8H2,2-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1772.0;1572.0;348.0;1572.0;2036.0;1784.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C][C]([C])[c][c][O])[C][O];125.0955:[C]([C][C]([C])[c])[C]([C]=[C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C][O];157.121:[C]([C][C]([C])[c][c][O])[C]([C][C])[O];161.0962:[C]([C][C]([C])c([c])[c][O])[C]C(=[C])[C];179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];180.1092:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];181.1119:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C]([C]=[C])[O])[O] 234.161979944 CNP0122006 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZAAFPTURZUGYOT 247.00733495667868 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0122006 0.8631649126859844
0.7552362839784724 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3 696.0;1516.0;348.0;1504.0;1516.0;1404.0;1044.0;1504.0;696.0;796.0;696.0;1404.0;1416.0;1492.0;1516.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]([C])=[C][C][C][C]=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:[C]([C])[C]C(=[C])[C]=O;95.0864:[C]([C][C]C([C])=[C])[C];107.0502:[C]([C])=[C][C]([C][C]=[C])[O];111.0452:C1(=[C])[C]([C])[C]OC1=O;123.0439:[C]([C])[C]1C(=[C])C(=O)O[C]1;125.0601:[C]([C])[C]1C(=[C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C][C]C(=[C])[C]=O;141.0915:[C][C][C]C([C])=[C][C]O[C]=O;161.0962:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])C(=O)O1;180.1092:[C]([C])[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1;181.1119:[C]([C])[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1;219.1372:[C]1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2 234.161979944 CNP0242011 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCNAVROPXHTJGM 246.99870046522784 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0242011 0.8001893667621666
0.755198552054324 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];123.0439:[C]([C]=[C])[C]C(=[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];125.0955:[C]([C]=[C][C])[C]C(=[C])[C][O];135.0786:[C]([C]C([C])=[C])[C]C(=[C])[C]=O;141.0915:[C]([C][C][C])[C]C(=[C])C(=O)[O];159.0807:[C]([C]C([C])=[C])[C]([C][C])C(=[C])[C]=O;161.0962:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];180.1092:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];181.1119:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];219.1372:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)C(=[C])C(=O)[O] 234.161979944 CNP0253092 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IBJVPIJUFFVDBS 246.9863603056931 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0253092 0.7769866580211482
0.755198552054324 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-13-12(8-7-10)15(13,3)14(16)17/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C1([C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C]1([C])[C]C1([C])[C]=O;95.0482:[C]1([C])[C]C1([C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]1[C]C1([C])[C]=O;111.0452:[C]1([C])[C]C1([C])C(=O)[O];123.0439:[C]=[C][C]1[C]C1([C])C(=O)[O];125.0601:[C]([C])[C]1[C]C1([C])C(=O)[O];125.0955:[C]([C])=[C][C]1[C]C1([C])[C][O];135.0786:C([C])([C])=[C][C]1[C]C1([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C1([C])C(=O)[O];159.0807:[C]([C]C([C])=[C])[C]1[C]([C])C1([C])[C]=O;161.0962:[C]([C])C([C])=[C][C]1[C]([C])C1([C])[C]=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];180.1092:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];181.1119:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C2([C])C(=O)[O] 234.161979944 CNP0297679 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KEEBORUBZJYTIL 246.9863603056931 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0297679 0.7768298453142741
0.7548900422779362 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-10(4)14(16)15(17)13(11)12/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;2020.0;1244.0;1256.0;1572.0;696.0;2020.0;1772.0;1256.0;1920.0;2120.0;1156.0;1056.0;696.0;796.0;1572.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c])[c][c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c][c][c][c][O];95.0482:[c]([C])[c][c][c][c][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:c([C])([c])c(c([c])[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:[C]([C])([C])[C][c]c([c][O])[O];125.0955:[C]1[C][C]([C])[c]c([C]1)[c][O];135.0786:[C]([C])c1[c]c([C])[c]c([c]1)[O];141.0915:[C]([C])([C])[C]([C])[c]c([c][O])[O];157.121:[C]([C])[C]([C]([C])[C])[c]c([c][O])[O];159.0807:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])([C])[C]c1[c][c]c([C])c(c1[O])[O];180.1092:[C]([C])([C])[C]c1[c][c]c([C])c(c1[O])[O];181.1119:[C]([C])[C]([C]([C])[C])[c]c(c([c][C])[O])[O];219.1372:[C]1[C][C]([C])c2[c]c([C])c(c(c2[C]1[C][C])[O])[O] 234.161979944 CNP0171791 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RCPQXHOVRANRPD 246.8854627250748 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0171791 0.8643415596783526
0.7546944251625151 InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3 696.0;1244.0;348.0;1244.0;1044.0;796.0;1244.0;696.0;796.0;696.0;1144.0;1244.0;1060.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C][C]1[C]O1;93.037:[C]=[C][C][C]1[C]([C])O1;95.0482:[C]=[C][C][C]1[C]([C])O1;95.0864:[C](=[C][C])C([C])([C])[C];107.0502:[C]([C]C([C])=[C])[C]1[C]O1;111.0452:[C]=[C][C]C1([C]=O)[C]O1;123.0439:[C]=[C][C]C1([C]=O)[C]([C])O1;125.0601:[C]=[C][C]C1([C]=O)[C]([C])O1;125.0955:[C]([C]C([C])=[C])[C]1[C]([C])O1;135.0786:[C](=[C][C][C]1[C]([C])O1)[C]([C])[C];141.0915:[C]([C][C][C])[C]1C([C])([C]=O)O1;161.0962:[C]([C]C([C])=[C][C])[C]1[C]([C][C]=[C])O1;179.1064:[C]([C]C([C])=[C])[C]1C([C][C]=[C])([C]=O)O1;180.1092:[C](=[C][C]C1([C]=O)[C]([C])O1)C([C])([C])[C];181.1119:[C](=[C][C]C1([C]=O)[C]([C])O1)C([C])([C])[C];219.1372:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C]C2([C]=O)[C]1O2 234.161979944 CNP0265753 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VVWHSNOLOHXZLS 246.82148649098383 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0265753 0.7856963544312137
0.7545608583998075 InChI=1S/C15H22O2/c1-5-15(4)8-6-7-13(9-12(3)17)14(15)11(2)10-16/h5,7,10,12,14,17H,1-2,6,8-9H2,3-4H3 1144.0;1408.0;348.0;1244.0;1044.0;1044.0;960.0;1044.0;1408.0;1308.0;1044.0;796.0;1060.0;796.0;696.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];93.037:C(=[C])([C]=O)[C][C]=[C];95.0482:C(=[C])([C]=O)[C][C][C];95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:C(=[C])([C]=O)[C]C(=[C])[C];123.0439:C(=[C])([C]=O)[C][C][C][C][O];125.0601:C(=[C])([C]=O)[C][C][C][C][O];125.0955:[C]([C][C])=C([C][C]([C])[O])[C];135.0786:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;141.0915:C(=[C])([C]=O)[C][C][C][C]([C])[O];159.0807:[C](=[C])[C]1[C][C][C]=[C][C]1C(=[C])[C]=O;161.0962:[C](=[C])[C]1[C][C][C]=[C][C]1C(=[C])[C]=O;179.1064:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;180.1092:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;181.1119:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;219.1372:[C](=[C])C1([C])[C][C][C]=C([C][C][O])[C]1C(=[C])[C]=O 234.161979944 CNP0120534 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YNDHZDUJGUCLCV 246.7778037157862 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0120534 0.7780973403238564
0.7544025176752622 InChI=1S/C15H22O2/c1-10(2)15(17)9-14(4)11(3)6-5-7-12(14)8-13(15)16/h8,11,17H,1,5-7,9H2,2-4H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1320.0;796.0;1044.0;960.0;1144.0;1044.0;1756.0;1156.0;1056.0;696.0;796.0;896.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C][C]=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C])C([C])=O;111.0452:C(=[C])([C])C([C])([C]=O)[O];123.0439:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0601:C(=[C])([C])C([C])(C([C])=O)[O];125.0955:[C]([C][C][C]=[C][C]=O)[C][C];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C(=[C])([C])C([C][C][C])([C]=O)[O];159.0807:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:C(=[C])([C])C1([C][C]([C])C([C])=[C]C1=O)[O];180.1092:C(=[C])([C])C1([C][C]([C])C([C])=[C]C1=O)[O];181.1119:[C]1[C][C]C2=[C]C([C]([C]C2([C])[C]1)[O])=O;219.1372:[C]1[C][C]C2=[C]C(C([C]C2([C])[C]1[C])([C]=[C])[O])=O 234.161979944 CNP0366133 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FGQOEJHZXHQVOW 246.7260186598732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0366133 0.7791171295591306
0.7541664782370917 InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3 696.0;1044.0;348.0;1244.0;1044.0;796.0;808.0;896.0;348.0;448.0;1592.0;1256.0;1156.0;1056.0;696.0;796.0;1756.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;93.037:[C](=[C])C([C])([C]=[C])[O];95.0482:[C](=[C])C([C])([C]=[C])[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:[C]1=[C]C([C]=[C][C]1[O])=O;123.0439:[C]1=[C]C([C]=[C]C1([C])[O])=O;125.0601:[C]1=[C]C([C]=[C]C1([C])[O])=O;125.0955:[C](=[C])C([C])([C]=[C][C][C])[O];135.0786:[C]1=[C]C(C(=[C][C]1[C])[C][C])=O;159.0807:[C]([C])[C]([C])C1=[C][C]([C])[C]=[C]C1=O;161.0962:[C]([C])[C]([C])C1=[C][C]([C])[C]=[C]C1=O;179.1064:[C]([C])[C]([C])C1=[C]C([C])([C]=[C]C1=O)[O];180.1092:[C]([C])[C]([C])C1=[C]C([C])([C]=[C]C1=O)[O];181.1119:C(=[C]C([C])([C])[O])([C]=O)[C]([C])[C]([C])[C];219.1372:[C]1[C][C]C([C])(C2=[C]C([C])([C]=[C]C2=O)[O])[C]1[C] 234.161979944 CNP0198045 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IAHVMQAYDBMMQB 246.64882237610945 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0198045 0.7693976873518592
0.7541575323424157 InChI=1S/C15H22O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h9,17H,5-8H2,1-4H3 696.0;1244.0;348.0;1492.0;796.0;696.0;1044.0;1492.0;1244.0;1044.0;1144.0;1044.0;696.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C]1[C][C]=O;93.037:[C]([C])C([C]=[C][C])=O;95.0482:[C]1[C][C]1[C]([C])[C]=O;95.0864:[C]=1[C]C([C])([C])[C][C]1;107.0502:C=1([C][C]([C])[C][C]1)[C]=O;111.0452:[C]([C])([C]=O)[C][C]([C])[O];123.0439:[C]1[C]C1([C][C]=O)[C]([C])[O];125.0601:[C]1[C]C1([C][C]=O)[C]([C])[O];125.0955:[C]=1[C][C]([C])[C]C1[C]([C])[O];135.0786:C=1([C]C([C])([C])[C][C]1)C([C])=O;141.0915:[C]1[C]C1([C]([C])[C]=O)[C]([C])[O];159.0807:[C]1[C]C12[C]([C])C([C]=C([C])[C]2[C])=O;161.0962:[C]1[C]C12[C]([C])C([C]=C([C])[C]2[C])=O;179.1064:[C]1[C]C12[C]([C])C([C]=C([C])C2([C])[O])=O;180.1092:[C]1[C]C12[C]([C])C([C]=C([C])C2([C])[O])=O;181.1119:C=1([C]C([C])([C])[C]C1[C]([C])[O])C([C])=O;219.1372:[C]1[C]C12[C]C(C=3[C]C([C])([C])[C]C3C2([C])[O])=O 234.161979944 CNP0356322 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DNFFXGIQBVWGGT 246.6458966369648 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0356322 0.7744355459024228
0.7539312923677461 InChI=1S/C15H22O2/c1-11-6-5-7-13(16)12(2)10-15(3,4)9-8-14(11)17/h8-11H,5-7H2,1-4H3 696.0;1244.0;348.0;1244.0;1244.0;796.0;960.0;1244.0;1044.0;1408.0;796.0;696.0;796.0;1060.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C][C])=O;91.0535:[C](=[C])C([C])([C])[C]=[C];93.037:[C](=[C][C]([C])[C])[C]=O;95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C]C([C])=O)[C]([C])[C];111.0452:[C]([C][C][C]=O)[C][C]=O;123.0439:[C]([C][C][C]=O)[C]C([C])=O;125.0601:[C]([C][C][C]=O)[C]([C])[C]=O;125.0955:C([C])(=[C][C]([C])[C])C([C])=O;135.0786:[C](=[C])C([C])([C])[C]=C([C])[C]=O;141.0915:[C]([C][C][C]=O)[C]([C])C([C])=O;161.0962:[C](=[C]C([C][C])=O)C([C])([C])[C]=[C][C];179.1064:[C](=[C][C]=O)C([C])([C])[C]=C([C])C([C])=O;180.1092:[C](=[C][C]=O)C([C])([C])[C]=C([C])C([C])=O;181.1119:[C]([C][C]C(C([C])=[C])=O)[C]([C])C([C])=O;219.1372:[C]1[C][C]C(C([C])=[C]C([C])([C])[C]=[C]C([C]1)=O)=O 234.161979944 CNP0258244 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NFDDZSDTJCSOCJ 246.57190525053105 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258244 0.7631770256688978
0.7537109269930665 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11-12,14,17H,1,3,5-8H2,2,4H3 1144.0;1056.0;348.0;1592.0;1392.0;796.0;1492.0;1392.0;1044.0;1044.0;1044.0;1056.0;1392.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])C([C][C])=O;93.037:C(=[C])([C][C])C([C])=O;95.0482:C(=[C])([C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C(=[C])([C][C]([C])[C])[C]=O;111.0452:C(=[C])([C])C([C][C][O])=O;123.0439:C1(=[C])[C][C][C]([C]C1=O)[O];125.0601:[C](=[C])C([C][C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1(=[C])[C]C([C])([C])[C][C]C1=O;141.0915:[C]([C])C([C])([C])[C]([C][C]=O)[O];157.121:[C]([C])C([C])([C][C])[C]([C][C]=O)[O];161.0962:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1)=O;179.1064:[C]1[C][C][C][C]2C(=[C])C([C][C]([C]12)[O])=O;180.1092:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1[O])=O;219.1372:[C]1[C][C]([C][C]2C(=[C])C([C][C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0144457 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TVWICRWVMLENMA 246.49983514170805 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0144457 0.766074092825166
0.7536172870417323 InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3 696.0;348.0;1756.0;1756.0;1492.0;1392.0;1392.0;1492.0;1756.0;1656.0;1392.0;1392.0;1392.0;1768.0;1156.0;796.0;696.0;796.0;1404.0 2 57.0694:[C][C][C][C];91.0535:[C]([C])([C])[C][C]=[C][C];93.037:[C]1=[C]O[C][C]([C])[C]1;95.0482:[C]=[C]C([C])([C])[C][O];95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:[C]1=[C]O[C][C]([C])C1=[C];111.0452:[C]=[C]O[C][C]([C])[C][O];123.0439:[C]1=[C]O[C]C([C])([C]1)[C][O];125.0601:[C]1=[C]O[C]C([C])([C]1)[C][O];125.0955:[C]([C])([C])[C]=[C]O[C][C][C];135.0786:[C]([C])([C])C(=[C]O[C])[C]=[C][C];141.0915:[C]([C])[C]=[C]O[C][C]([C])[C][O];157.121:[C]([C])C([C])([C])[C]([C]([C])[C][O])[O];159.0807:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2;161.0962:[C]1[C][C]([C])C2=[C]O[C][C]([C])C2=[C]1;179.1064:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2[O];180.1092:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2[O];181.1119:[C]([C])C1=[C]C([C])([C][O])[C](C1([C])[C])[O];219.1372:[C]1[C][C]C2=[C]O[C]C3([C])C2=C1C([C])([C])[C]3[O] 234.161979944 CNP0282717 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA FMUFYIFXWSUYSC 246.4692103600578 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0282717 0.7746377882026979
0.7529189951853316 InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3 696.0;1856.0;348.0;1156.0;1244.0;1044.0;796.0;1044.0;1044.0;1144.0;696.0;1144.0;1756.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])([C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:[C]1[C]C([C][O])=[C][C]1;95.0482:[C]1[C]C([C][O])=[C][C]1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C][C]=[C]C1([C])[C]=O;123.0439:[C]1[C]C([C][O])=[C][C]1[C]=O;125.0601:[C]1[C]C([C][O])=[C][C]1[C]=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C]=O;135.0786:[C]1[C][C]=C2[C][C]C(C12[C])=O;141.0915:[C]([C][C][C][O])[C]([C])C([C])=O;159.0807:[C]1[C]C([C])=C2[C][C]([C])C(C12[C])=O;161.0962:[C]1[C][C]=C2[C]([C])[C]([C])C(C12[C])=O;179.1064:[C]1[C]C([C][O])=C2[C][C]([C])C(C12[C])=O;180.1092:[C]1[C]C([C][O])=C2[C][C]([C])C(C12[C])=O;181.1119:[C]([C][O])=[C][C]1[C]C([C])([C])[C][C]1[C]=O;219.1372:[C]1[C]C([C][O])=C2[C]3[C][C]([C])[C][C]3C(C12[C])=O 234.161979944 CNP0072091 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HGQHREUJQQAMKD 246.2408352346363 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072091 0.7714381801180682
0.7526459600500597 InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3 696.0;1856.0;348.0;1539.0;1044.0;1144.0;796.0;796.0;1492.0;1044.0;1144.0;796.0;1392.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]([C])[C])=O;91.0535:C1([C])=[C][C][C]([C])[C]1;93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C1([C])=[C]C([C]([C])[C]1)=O;111.0452:[C]([C])[C]([C]([C])[C]=O)[O];123.0439:[C]1=[C]C(C([C])([C]1)[C][O])=O;125.0601:[C]1=[C]C(C([C])([C]1)[C][O])=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C1([C])=[C]C([C]([C])[C]1[C][C])=O;159.0807:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2)=O;161.0962:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2)=O;179.1064:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[O])=O;180.1092:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[O])=O;181.1119:[C]12[C][C]([C])[C][C]1[C](C([C])([C]=O)[C]2)[O];219.1372:[C]1=[C]C(C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2[O])=O 234.161979944 CNP0145370 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XKOIZSBVTCBENR 246.1515395731008 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0145370 0.7714712519710962
0.7525287677755719 InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3 696.0;796.0;348.0;2282.0;796.0;696.0;1920.0;796.0;1920.0;1656.0;1756.0;796.0;1392.0;2020.0;1156.0;1056.0;696.0;796.0;1756.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])([C])[C]([C])[C][c];107.0502:c1([C])[c]oc([C])c1[C];111.0452:[c]([C])[c]o[c][C][C][O];123.0439:[c]([C])[c]c([C][C][O])o[c];125.0601:[c]([C])[c]c([C][C][O])o[c];125.0955:[C]1[C][C][C]([C]([C])[C]1[C])[O];135.0786:c1([C])[c]oc([C])c1[C][C][C];141.0915:[C]([C])[C]([C][c]o[c][c][C])[O];159.0807:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]oc2[C]C([C])([C]([C])[C]c12)[O];180.1092:c1([C])[c]oc2[C]C([C])([C]([C])[C]c12)[O];181.1119:[C][C][C][C]([C]c(c([C])[c][C])o[c])[O];219.1372:[C]1[C][C]C2([C]c3c([C]C2([C])[C]1[C])[c][c]o3)[O] 234.161979944 CNP0141147 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YGPYHQDJFQOKLN 246.11321204552152 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0141147 0.78523356106937
0.7522802548953502 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 696.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1492.0;1044.0;1492.0;1392.0;960.0;1144.0;1492.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1([C]=O)[C][C]1[C];91.0535:[C]([C])[C]1[C]C1([C])[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:[C]([C])[C]([C])[C]=[C][C]=O;111.0452:[C]([C])[C]([C]=[C][C]=O)[O];123.0439:[C]([C])[C]([C]=[C]C([C])=O)[O];125.0601:[C]([C])[C]([C]=[C]C([C])=O)[O];125.0955:[C]1[C][C]([C])[C]([C])[C][C]1[O];135.0786:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C][C][C])[C]([C]=[C][C]=O)[O];159.0807:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C];161.0962:[C]1=[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;179.1064:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C][O];180.1092:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C][O];181.1119:[C]([C])([C])C([C])(C(=[C][C]=O)[C]([C])[O])[C];219.1372:[C]1[C][C]C2([C])C(=[C]C([C]3[C]2C3([C])[C])=O)[C]1[O] 234.161979944 CNP0230751 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KDPNSOLPHGZUAY 246.03193634443855 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0230751 0.7750000008338115
0.7513182752666813 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-8,11,14-15,17H,5-6H2,1-4H3 696.0;1056.0;348.0;1244.0;1408.0;1044.0;1144.0;1392.0;1044.0;960.0;1060.0;1144.0;1256.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:C([C])([C])=[C]C([C])=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]1[C]C([C])=[C][C]([C]1)[C][O];135.0786:[C]([C])=C1C([C]=C([C])[C][C]1)=O;159.0807:[C][C]C([C])=C1C([C]=C([C])[C][C]1)=O;161.0962:[C]1[C]C([C])=C(C([C]=[C][C])=O)[C][C]1;179.1064:[C][C]C([C])=C1C([C]=C([C])[C]([C]1)[O])=O;180.1092:[C][C]C([C])=C1C([C]=C([C])[C]([C]1)[O])=O;181.1119:[C]([C])([C])[C][C]1[C]C([C]=C([C])[C]1[O])=O;219.1372:[C]1[C]C([C])=C2C([C]=C([C])[C]([C]2[C]1[C][C])[O])=O 234.161979944 CNP0279155 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ACBFYIBCRVWZCU 245.71732259613776 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0279155 0.7801077910622499
0.7506952850056023 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h6,8-9,11,14,17H,5,7H2,1-4H3 696.0;1408.0;348.0;1492.0;1392.0;1392.0;1056.0;1144.0;1308.0;1539.0;1392.0;1492.0;1392.0;696.0;1156.0;1044.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(C([C])=O)=[C];91.0535:[C](=[C])[C]([C])[C]=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C][C][C]([C]([C])[C])[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:C([C])(C([C])=O)=[C][C][O];117.0714:[C]1=[C][C]C([C])=[C]C1([C])[C];123.0439:[C]=[C]C(C([C])=[C][C][O])=O;125.0601:[C]=[C]C(C([C])=[C][C][O])=O;125.0955:[C]([C])([C])[C][C]([C]=[C][C])[O];135.0786:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;159.0807:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C])=O;161.0962:[C]([C][C])C1([C])[C]=[C]C(C([C])=[C]1)=O;179.1064:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C][O])=O;180.1092:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C][O])=O;181.1119:[C]([C])([C])[C]([C])[C]([C]=C([C])C([C])=O)[O];219.1372:[C]1[C][C]([C][C])[C](C2=C([C])C([C]=[C]C12[C])=O)[O] 234.161979944 CNP0320641 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CCZQRKXKKUWSJV 245.5135747252352 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0320641 0.7720211104680177
0.7506475761522658 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h4,8,10,13-14,17H,3,5-7,9H2,1-2H3 1060.0;1592.0;348.0;1244.0;1044.0;960.0;796.0;796.0;1044.0;1144.0;796.0;796.0;1592.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C](=[C][C]1[C][C]1)[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C][C])=C([C])[C][C][C][O];135.0786:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;141.0915:[C](=[C][C][C]([C])[C]([C])[O])[C]=O;159.0807:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C];161.0962:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C];179.1064:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C]([C][C][C]1)[O])[C]=O 234.161979944 CNP0108751 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HLMCIXCJYXTZPQ 245.4979716285292 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0108751 0.770448322501962
0.7506121559358336 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,13-14,16H,1,3,6-9H2,2,4H3 896.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;1244.0;1291.0;348.0;348.0;1144.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C]=[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;117.0714:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0955:[C]([C][C]=[C])[C](C(=[C])[C])[O];135.0786:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;141.0915:[C]([C]C(=[C])[C][C][C]=O)[C][O];161.0962:[C]([C]C(=[C])[C][C][C]=O)[C]C(=[C])[C];179.1064:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C][O])=O;180.1092:[C]([C]C(=[C])[C][C][C]=O)[C](C(=[C])[C])[O];181.1119:[C]([C]C(=[C])[C][C][C]=O)[C](C(=[C])[C])[O];219.1372:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C]([C]=[C])[O])=O 234.161979944 CNP0351673 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXAYUEJYPDHZBO 245.4863875089436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0351673 0.7740283137577154
0.7504983351874985 InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3 696.0;1144.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1592.0;796.0;1044.0;1492.0;1144.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])C([C][C])=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])C([C][C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C]([C])[C]C(C(=[C])[C])=O;111.0452:C(=[C])([C][O])C([C][C])=O;123.0439:C(=[C])([C][O])C([C][C][C])=O;125.0601:[C]([C])[C]C(C(=[C])[C][O])=O;135.0786:[C]([C])=C1[C][C][C]([C]=O)[C]1[C];141.0915:C(=[C])([C][O])C([C]([C])[C][C])=O;159.0807:[C]([C])=C1[C][C][C](C([C]=[C])=O)[C]1[C];161.0962:[C]1[C][C]=C2[C][C][C]([C]=O)C2([C])[C]1;179.1064:[C]1[C]C(=[C])[C]([C])[C]1C(C(=[C])[C][O])=O;180.1092:[C]1[C]C(=[C])[C]([C])[C]1C(C(=[C])[C][O])=O;181.1119:C(=[C])([C][O])C([C]([C])[C]([C])[C]([C])[C])=O;219.1372:[C]1[C][C]=C2[C][C][C](C(C(=[C])[C][O])=O)C2([C])[C]1 234.161979944 CNP0246564 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NEUJHRQRRDXWQD 245.4491626330721 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0246564 0.7711423651401529
0.7504567792276154 InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3 696.0;1492.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1392.0;1044.0;1144.0;696.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]([C])=C1[C][C][C]1[C];93.037:[C]1([C][C]([C])C1=[C])[O];95.0482:[C]1([C][C]([C])C1=[C])[O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1([C][C]([C])[C][C]1)[C]=O;111.0452:C([C])(=[C][C][O])C([C])=O;123.0439:[C]1([C][C]([C])C1=[C][C]=O)[O];125.0601:[C]1([C][C]([C])C1=[C][C]=O)[O];125.0955:[C]1([C]C([C])([C])[C][C]1)[C]=O;135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;159.0807:C1([C])=C2[C][C]C2([C])[C]([C])[C]C1=O;161.0962:C1([C])=C2[C][C]C2([C])[C]([C])[C]C1=O;179.1064:C1([C])=C2[C]([C]C2([C])[C]([C])[C]C1=O)[O];180.1092:C1([C])=C2[C]([C]C2([C])[C]([C])[C]C1=O)[O];181.1119:C([C])(=[C][C][O])C([C][C]C([C])([C])[C])=O;219.1372:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C](C3=[C]C2=O)[O] 234.161979944 CNP0072979 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FLTXABKFGFSQRI 245.43557182936544 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072979 0.7734619497496671
0.7504146566683769 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h8,10,13-14,17H,1,3-7,9H2,2H3 1508.0;1592.0;348.0;1244.0;1044.0;796.0;796.0;796.0;1044.0;1144.0;796.0;796.0;1592.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C][C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C](=[C][C]1[C][C]1)[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C][C])C(=[C])[C][C][C][O];135.0786:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;141.0915:[C](=[C][C][C]([C])[C]([C])[O])[C]=O;159.0807:[C]([C][C]C(=[C][C]1[C][C]1)[C]=O)[C]=[C];161.0962:[C]([C][C]C(=[C][C]1[C][C]1)[C]=O)[C]=[C];179.1064:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;219.1372:[C]1[C][C]C(=[C][C]2[C][C]2[C]([C][C]C1=[C])[O])[C]=O 234.161979944 CNP0136958 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MABVSCQSMXZRMB 245.42179572033456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0136958 0.7732381954241407
0.7503159680276167 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1756.0;796.0;1156.0;1144.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C]C([C])=[C][C]1[C];107.0502:[C]([C])[C][C]=C([C])[C]=O;111.0452:C([C])(=[C][C][C])C(=O)[O];123.0439:C([C])(=[C][C]([C])[C])C(=O)[O];125.0601:[C]([C])[C][C]=C([C])C(=O)[O];135.0786:[C]([C][C][C])[C][C]=C([C])[C]=O;141.0915:[C]([C][C])[C][C]=C([C])C(=O)[O];159.0807:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;161.0962:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;179.1064:[C]1[C]C([C])=C([C][C]=C([C])C(=O)[O])[C]1;180.1092:[C]1[C]C([C])=C([C][C]=C([C])C(=O)[O])[C]1;181.1119:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=C([C])C(=O)[O] 234.161979944 CNP0192242 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FEBNTWHYQKGEIQ 245.38951977367316 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0192242 0.7683073214958591
0.7499150042567572 InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3 1060.0;1592.0;348.0;1856.0;1520.0;1320.0;1392.0;1492.0;1392.0;1592.0;1392.0;1592.0;1044.0;1308.0;1856.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C]=[C][C])[C]([C])[C];93.037:[C]([C])C([C][C][C])=O;95.0482:[C]([C])C([C][C][C])=O;95.0864:[C]([C])=C([C])[C]([C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C][C])C([C][O])=O;123.0439:C([C])(=[C])C([C]([C][C])[O])=O;125.0601:C([C])(=[C])C([C]([C][C])[O])=O;125.0955:C([C])(=C([C])[C]([C])[C])[C]=O;135.0786:[C]([C]C([C])=[C])[C]=C([C])[C]=O;141.0915:[C]([C])C([C]([C]([C])[C][C])[O])=O;157.121:[C]([C])C([C]([C]([C])[C]([C])[C])[O])=O;159.0807:[C]1[C][C]=[C][C][C]([C])C1=C([C])[C]=O;161.0962:[C]1[C][C]=[C][C][C]([C])C1=C([C])[C]=O;179.1064:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];180.1092:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];181.1119:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];219.1372:[C]1[C][C]=[C][C]C2([C])[C]([C])[C](C(C([C])=C12)=O)[O] 234.161979944 CNP0189164 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUPXAIKSURJKNB 245.25838527651388 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0189164 0.7771774463345447
0.7498948010943411 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1320.0;1420.0;796.0;1320.0;960.0;1044.0;960.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C][C][C]C(=[C])[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C][C][C]=O)=[C][C];111.0452:[C][C][C]C(=[C])C(=O)[O];123.0439:[C]([C][C]C(=[C])C(=O)[O])=[C];125.0601:[C]([C][C][C]C(=O)[O])=[C][C];125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C]C(=O)[O])=C([C])[C];159.0807:[C][C][C]C(=[C][C]1[C]C1([C])[C])[C]=O;161.0962:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];180.1092:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];181.1119:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C][C]1)C2([C])[C])C(=O)[O] 234.161979944 CNP0207793 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BBGNZFMMXLMZRC 245.2517778677229 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0207793 0.772444360372118
0.7494701718837218 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3 1144.0;1420.0;348.0;1592.0;1392.0;796.0;1492.0;1392.0;1044.0;1144.0;1308.0;1056.0;1592.0;1856.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C([C][C])=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C])C([C][C][O])=O;123.0439:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0601:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C]C([C])([C])[C][O])[C]=O;157.121:[C]([C])[C]([C])[C]([C]C([C][C])=O)[O];161.0962:[C]([C])C1([C])C([C])=C([C])C([C][C]1)=O;179.1064:[C]1[C][C][C]C2=[C]C([C][C](C12[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;219.1372:[C]1[C][C]([C]C2=C([C])C([C][C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0235002 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MROVETGJOLYNJI 245.11290363004716 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0235002 0.7765066298164359
0.7494322567493272 InChI=1S/C15H22O2/c1-9-5-7-13-11(3)14(8-6-10(2)16)17-12(4)15(9)13/h6,8-9,12-13,15H,5,7H2,1-4H3 696.0;1256.0;348.0;1551.0;1056.0;1156.0;1056.0;808.0;1156.0;808.0;708.0;808.0;1044.0;1856.0;1160.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])C(=[C][C])[O];91.0535:[C](=[C][C][C])[C]=[C][C];93.037:[C](=[C][C]=O)[C]=[C][C];95.0482:[C](=[C][C]=O)[C]=[C][C];95.0864:[C]1[C][C][C]([C][C])[C]1;107.0502:[C](=[C]C([C])=O)[C]=[C][C];111.0452:[C](=[C][C]=O)C(=[C][C])[O];123.0439:[C](=[C]C([C])=O)C(=[C][C])[O];125.0601:[C](=[C]C([C])=O)C(=[C][C])[O];125.0955:[C]1[C][C]([C])[C]([C]([C])[O])[C]1;135.0786:[C](=[C])C1=C([C])[C][C][C]([C])O1;141.0915:[C](=[C]C([C])=O)[C]O[C]([C])[C];161.0962:[C]1[C][C][C]2[C]([C])OC([C])=C([C])[C]12;179.1064:[C](=[C]C([C])=O)C1=C([C])[C][C][C]([C])O1;180.1092:[C](=[C]C([C])=O)C1=C([C])[C][C][C]([C])O1;181.1119:[C](=[C]C([C])=O)C(=C([C])[C][C])O[C][C];219.1372:[C]1[C][C][C]2[C]([C])OC([C]=[C]C([C])=O)=C([C])[C]12 234.161979944 CNP0277513 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SRSZWWZBWAHJNN 245.10050355192317 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0277513 0.7818930977026747
0.7493529581318319 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3 696.0;348.0;1256.0;1144.0;1572.0;2020.0;696.0;1056.0;1672.0;1572.0;696.0;2120.0;1256.0;1056.0;796.0;696.0;796.0;1572.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C])([C])[C]c([c])[c];107.0502:c1([C])[c][c][c][c]c1[O];117.0714:[C]([C])c1[c][c]c([C])[c][c]1;125.0601:[C]([C])([C][C][O])[c][c][c][O];125.0955:[C]([C])([C])[C]([c][c])[C]([C])[O];135.0786:[C]([C])c1[c]c(c([C])[c][c]1)[O];141.0915:[C]([C])([C][C][O])c([c][c][O])[c];157.0608:[C]([C])([C][C][O])c1[c][c]c([C])[c][c]1;159.0807:[C]([C])([C][C][O])c1[c][c]c([C])[c][c]1;161.0962:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)[O];179.1064:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)[O];180.1092:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)[O];181.1119:[C]([C])([C])[C]([c][c]c([C])c([c])[O])[C][O];219.1372:[C]([C])[C]1c2[c]c([C])c([c]c2[C]([C])[C][C]1[O])[O] 234.161979944 CNP0315807 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RKVZRTDMSVXBGL 245.07456907832125 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0315807 0.8614020760060989
0.749304569189528 InChI=1S/C15H22O2/c1-9-8-17-14-11(9)7-15(3)10(2)5-4-6-12(15)13(14)16/h8,10,12-13,16H,4-7H2,1-3H3 696.0;796.0;348.0;796.0;696.0;1044.0;1056.0;696.0;796.0;696.0;1044.0;2020.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]o[c]c1[C];95.0482:c1([C])[c]o[c]c1[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:c1([C])[c]oc(c1[C])[C];111.0452:c1([C])[c]oc([c]1)[C][O];123.0439:c1([C])[c]oc(c1[C])[C][O];125.0601:c1([C])[c]oc(c1[C])[C][O];125.0955:[C]1[C][C][C]([C][O])[C]([C])[C]1;141.0915:[C]([C])[C][C]([c]o[c][c][C])[O];159.0807:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;161.0962:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;179.1064:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2[O];180.1092:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2[O];181.1119:c1([C])[c]oc(c1[C][C]([C])[C][C])[C][O];219.1372:[C]1[C][C][C]2[C](c3c([C]C2([C])[C]1[C])[c][c]o3)[O] 234.161979944 CNP0202391 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FYJIYZRXJNERQZ 245.0587435597127 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0202391 0.7856311469006949
0.7492771552097853 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3 696.0;1044.0;348.0;1056.0;1256.0;796.0;1044.0;696.0;1044.0;960.0;1392.0;1044.0;1856.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C]=[C];93.037:C(=[C])([C]=O)C(=[C])[C];95.0482:C(=[C])([C]=O)C(=[C])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]([C])[C]=C([C]=O)[C]=[C];111.0452:C(=[C])([C]=O)C(=[C])[C][O];123.0439:[C][C]=C([C]=O)C(=[C])[C][O];125.0601:[C]([C])[C]=C([C]=O)[C][C][O];125.0955:[C]([C])[C][C]([C]=[C][C][O])[C];135.0786:[C]1([C])[C]=[C]C(=[C][C][C]1)[C][O];141.0915:[C]([C])([C]=C([C]=O)[C][C][O])[C];159.0807:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C];161.0962:[C]1([C])[C]=C([C]=O)[C]=[C][C]([C])[C]1[C];179.1064:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C][O];180.1092:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C][O];181.1119:[C]([C]=C([C][O])C(=[C])[C]=O)[C][C]([C])[C];219.1372:[C]1[C]=C([C]=O)C(=[C][C]2[C]C([C])([C])[C][C]12)[C][O] 234.161979944 CNP0138081 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H2O]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VLSLDDINWGVCNM 245.04977786577732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0138081 0.7695541867302828
0.7487774098297706 InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3 696.0;796.0;348.0;796.0;696.0;1044.0;1156.0;696.0;796.0;696.0;1044.0;1656.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:c1([C])[c]oc([C])c1[C];111.0452:c1([C])[c]o[c]c1[C][O];123.0439:c1([C])[c]oc([C])c1[C][O];125.0601:c1([C])[c]oc([C])c1[C][O];125.0955:[C]1[C][C][C]C([C])([C]1)[C][O];135.0786:[C]([C])[C][C]c([c][c][C])o[c];159.0807:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)[O];180.1092:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)[O];181.1119:c1([C])[c]o[c]c1[C]([C]([C])[C]([C])[C])[O];219.1372:[C]1[C][C][C]2[C]c3c([c][c]o3)[C](C2([C])[C]1[C])[O] 234.161979944 CNP0403633 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ANKFPIBCTISOBX 244.88633701680635 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0403633 0.7842597921008473
0.7486109386579468 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c][c][O])[c];93.037:c([C])([c][c][O])[c][c];95.0482:[c]([C])[c]c([c][c])[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c]c([c][c][c]1)[O];111.0452:[c]1[c]c([c][c]c1[O])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0601:c1([C])[c]c([c][c]c1[O])[O];125.0955:c([c])([c][C]([C])[C]([C])[C])[O];135.0786:c1([C])[c]c(c([c][c]1)[C][C])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];181.1119:[C]1[C][C]C([C])(c([c][c][O])[c][O])[C]1[C];219.1372:[C]1[C][C]C([C])(c2[c]c([c][c]c2[O])[O])C1([C])[C] 234.161979944 CNP0112488 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GDVVPXPJALHXQC 244.83189291238807 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0112488 0.846367156667142
0.748571021442429 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12H,5-8H2,1-4H3 696.0;1244.0;348.0;1539.0;796.0;1044.0;1539.0;696.0;796.0;696.0;1144.0;1244.0;1492.0;1539.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:C([C])([C])=[C][C][C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C])=C([C])[C][C]=O;111.0452:C([C])([C])=[C]C([C]=O)=O;123.0439:C([C])([C])=C([C])C([C]=O)=O;125.0601:C([C])([C])=C([C])C([C]=O)=O;125.0955:[C]1[C][C][C]([C]=O)[C]([C])[C]1;135.0786:[C]1[C][C][C]([C]=O)C([C])([C])[C]1;141.0915:[C]([C][C][C]C([C]=O)=O)[C][C];161.0962:C([C])([C])=C1[C][C]([C])[C]([C])C([C]1)=O;179.1064:C([C])([C])=C1[C][C]([C])[C]([C])C(C1=O)=O;180.1092:[C]1[C][C][C](C([C]=O)=O)C([C])([C])[C]1[C];181.1119:[C]1[C][C][C](C([C]=O)=O)C([C])([C])[C]1[C];219.1372:[C]1[C][C][C]2C(C(C([C]C2([C])[C]1[C])=[C][C])=O)=O 234.161979944 CNP0221735 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FDSKVKWNOUGNEF 244.8188380571484 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0221735 0.759470361701839
0.7484575971495153 InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1244.0;796.0;1392.0;960.0;1144.0;1044.0;1756.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C]=O)[C][C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C][C]([C][C][C]1[C])[O];111.0452:C(=[C])([C]=O)[C]([C])[C][O];123.0439:C(=[C])([C]=O)[C][C]([C]=[C])[O];125.0601:C(=[C])([C]=O)[C]([C])[C]([C])[O];125.0955:C1([C])=[C][C]([C][C][C]1[C])[O];135.0786:[C](=[C])[C]1[C][C]([C])[C]=[C][C]1[O];141.0915:C(=[C])([C]=O)[C]([C][C][C])[C][O];159.0807:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1;161.0962:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1;179.1064:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1[O];180.1092:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1[O];181.1119:[C][C][C][C]=[C][C]([C]([C])C(=[C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)C(=[C])[C]=O)[O] 234.161979944 CNP0073292 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WXHOVSPTBDPGDA 244.7817428413263 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0073292 0.7752860828312661
0.7484489304199896 InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3 696.0;1392.0;348.0;1244.0;1392.0;1308.0;1144.0;1044.0;1044.0;796.0;1392.0;796.0;1856.0;796.0;696.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C]([C])=[C]C([C]=[C])=O;95.0482:[C][C][C]=[C]C([C])=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C][C]=[C]C([C]=[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];125.0601:[C](=[C][C]=O)[C]C([C])([C])[O];125.0955:[C](=[C])[C](C([C])([C])[O])[C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C](=[C]C([C])=O)[C]C([C])([C])[O];159.0807:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;179.1064:[C]1=[C]C(C(=[C])[C]([C])[C]1C([C])([C])[O])=O;180.1092:[C]1=[C]C(C(=[C])[C]([C])[C]1C([C])([C])[O])=O;181.1119:[C](=[C][C]=O)[C](C([C])([C])[O])[C]([C])[C][C];219.1372:[C]1[C][C]=C2C([C]=[C][C](C([C])([C])[O])C2([C])[C]1)=O 234.161979944 CNP0384100 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CSSWGHXLDCLRSF 244.77890840265383 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0384100 0.7787469312562187
0.7477677430581526 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10,12H,2,4-5,7-9H2,1,3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];123.0439:[C]([C][C]C(=[C])C(=O)[O])[C];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:C(=[C])([C]([C])[C][C][C])C(=O)[O];159.0807:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])C(=O)[O];181.1119:[C]([C])[C]([C])[C]([C])[C][C]C(=[C])C(=O)[O];219.1372:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)C(=[C])C(=O)[O] 234.161979944 CNP0188742 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IOHUKXKGHJOVIW 244.5561272721436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0188742 0.7707259748394746
0.7477677430581526 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10H,4-5,7-9H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C([C])(=C([C])[C])[C]=O;95.0482:C([C])(=C([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C]C([C])=C([C])[C]=O;111.0452:C([C])(=C([C])[C])C(=O)[O];117.0714:[C]1[C]C([C][C]([C])[C]1)=[C][C];123.0439:[C]([C][C]=C([C])C(=O)[O])[C];125.0601:[C][C]C([C])=C([C])C(=O)[O];141.0915:C([C])(=C([C])[C][C][C])C(=O)[O];159.0807:[C]1[C]C([C][C]([C])C1=[C])=C([C])[C]=O;161.0962:[C]1[C]C([C][C]([C])C1=[C])=C([C])[C]=O;179.1064:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)[O];180.1092:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)[O];181.1119:[C]([C])[C]([C])[C]([C])[C][C]=C([C])C(=O)[O];219.1372:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1)=C([C])C(=O)[O] 234.161979944 CNP0298143 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VNECIGJTOXTUTM 244.5561272721436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0298143 0.769569797928154
0.7477623039514587 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)15(17)9(2)12(16)7-11(8)15/h7-10,13,17H,5-6H2,1-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1592.0;696.0;1044.0;1144.0;1392.0;1056.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C])[C]=[C]C([C][C])=O;111.0452:[C]1([C])C([C]=[C][C]1[O])=O;123.0439:[C]1([C])C([C]=C([C])[C]1[O])=O;125.0601:[C]1([C])C([C]=C([C])[C]1[O])=O;125.0955:[C]([C])[C]([C]1[C]C1([C])[C])[O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C]=O)[C]([C][C]([C])[C])[O];159.0807:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1([C])C([C]=[C]C1([C]2[C]C2([C])[C])[O])=O;180.1092:[C]1([C])C([C]=[C]C1([C]2[C]C2([C])[C])[O])=O;181.1119:[C]([C])[C]1[C](C1([C])[C])[C]([C]([C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C]C([C]([C])C2([C]3[C]1C3([C])[C])[O])=O 234.161979944 CNP0283628 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HKHLLRWQSNCOHC 244.55434842185056 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0283628 0.7705158900726488
0.7473382607347255 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h4,7,9,11-12,14H,5-6,8H2,1-3H3,(H,16,17) 696.0;348.0;1308.0;696.0;1044.0;1144.0;1244.0;1044.0;1256.0;1156.0;696.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]=C([C])[C][C]1[C];95.0864:[C]1[C]=C([C])[C]([C])[C]1;111.0452:[C]([C][C][C])=[C]C(=O)[O];117.0714:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C]([C])[C])=[C][C]=O;135.0786:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;141.0915:[C]([C][C][C]([C])[C])=[C]C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])[C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])[C]=O;179.1064:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])C(=O)[O];180.1092:[C]=1[C][C]([C][C][C]C1C(=O)[O])[C]([C])[C];181.1119:[C]=1[C][C]([C][C][C]C1C(=O)[O])[C]([C])[C];219.1372:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)C(=O)[O])[C][C] 234.161979944 CNP0213042 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H7]+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DFXLQBQZXVPYFY 244.41566583244628 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0213042 0.775217111707096
0.7468667399691337 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h6,10-11,14H,1,4-5,7-9H2,2-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];93.037:[C]([C]=C([C])[C]=O)[C];95.0482:[C]([C]=C([C])[C]=O)[C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C]([C]=[C][C]=O)[C][C]=[C];111.0452:[C][C]=C([C][C]=O)[C]=O;123.0439:[C]([C]=C([C][C]=O)[C]=O)[C];125.0601:[C]([C]=C([C][C]=O)[C]=O)[C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]([C]=C([C])[C]=O)[C]C(=[C])[C];161.0962:[C]([C]=C([C])[C]=O)[C]([C]=[C])[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]=C([C][C]=O)[C]=O;180.1092:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]1[C][C][C]([C])[C]([C][C]=C([C][C]=O)[C]=O)C1=[C] 234.161979944 CNP0206391 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZFRIDJRYKJPLSS 244.2614557940593 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0206391 0.7574203684603551
0.7468667399691337 InChI=1S/C15H22O2/c1-10-5-4-7-15(2,3)13(10)9-12-11(6-8-16)14(12)17/h8,11-13H,1,4-7,9H2,2-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1([C][C])[C]C1=O;93.037:[C]1([C])[C]([C][C])C1=O;95.0482:[C]1([C])[C]([C][C])C1=O;95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C](=[C])[C][C][C]1[C]C1=O;111.0452:[C]([C][C]1[C]([C])C1=O)=O;123.0439:[C]([C][C]1[C]([C][C])C1=O)=O;125.0601:[C]([C][C]1[C]([C][C])C1=O)=O;125.0955:[C]1([C][C][C]([C])[C])[C]C1=O;135.0786:C(=[C])([C])[C][C][C]1[C]([C])C1=O;161.0962:[C](=[C])[C]([C][C]1[C]([C])C1=O)[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]1[C]([C][C]=O)C1=O;180.1092:[C]([C][C]1[C]([C][C]C([C])([C])[C])C1=O)=O;181.1119:[C]([C][C]1[C]([C][C]C([C])([C])[C])C1=O)=O;219.1372:[C]1[C][C][C]([C])[C]([C][C]2[C]([C][C]=O)C2=O)C1=[C] 234.161979944 CNP0289185 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LAZAQULRWSSBPS 244.2614557940593 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0289185 0.7544213172156491
0.7460248412231438 InChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3 1060.0;1492.0;348.0;1244.0;1408.0;960.0;796.0;1044.0;1044.0;1144.0;960.0;796.0;1492.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C])[C]1[C]([C])C1([C])[C][O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:C([C])(=[C][C][C]([C])[C][O])[C]=O;159.0807:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;161.0962:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C][C]1)C2([C])[C][O])[C]=O 234.161979944 CNP0176800 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XMOWCTRGIZCHKL 243.98611428757425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0176800 0.7698724332513771
0.7459429269771009 InChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3 1492.0;1856.0;348.0;1244.0;1156.0;1056.0;1044.0;1044.0;796.0;796.0;1144.0;796.0;1492.0;796.0;696.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])([C]([C])[C])=O;91.0535:[C]1[C][C][C][C]C1=[C];93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C]=1[C][C][C]([C])C([C]1)=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];125.0601:C([C])(=[C][C]=O)C([C])([C])[O];125.0955:[C]([C][C][C]([C])[C]=O)[C]=[C];135.0786:[C]1[C][C]C([C])([C]C1=[C])[C]=O;141.0915:C([C][C])(=[C][C]=O)C([C])([C])[O];159.0807:[C]1[C][C][C]2[C]([C][C]=[C]C2=O)C1=[C];161.0962:[C]1[C][C][C]2[C]([C][C]=[C]C2=O)C1=[C];179.1064:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];180.1092:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];181.1119:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];219.1372:[C]1[C][C]C2([C])[C]([C]C(=[C]C2=O)[C]([C])[O])C1=[C] 234.161979944 CNP0414376 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QDJLGPYYUWPGPQ 243.95932437724892 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0414376 0.7744425912653136
0.7458176215646556 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1320.0;796.0;1392.0;960.0;1392.0;1492.0;1492.0;1156.0;1056.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C1(=[C])[C]O[C][C]1;93.037:C1(=[C])[C]O[C][C]1[C];95.0482:C1(=[C])[C]O[C][C]1[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C1(=[C])[C]O[C]([C])[C]1[C];111.0452:C1(=[C])[C]O[C]C1([C])[O];123.0439:C1(=[C])[C]O[C]([C]=[C])[C]1[O];125.0601:C1(=[C])[C]O[C]([C])C1([C])[O];125.0955:[C]([C])[C]([C])[C][C]([C]=[C])[O];135.0786:[C][C][C][C]=[C][C]O[C][C]=[C];141.0915:[C](=[C])C([C][C][C])([C]O[C])[O];159.0807:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C][C]12;161.0962:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C][C]12;179.1064:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C]C12[O];180.1092:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C]C12[O];181.1119:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)[O])[O];219.1372:[C]1[C][C]C2=[C][C]3C([C]C2([C])[C]1)(C(=[C])[C]O3)[O] 234.161979944 CNP0210859 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBMRWWPJIKJAJU 243.91834346214756 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0210859 0.776908629234941
0.7457343160644617 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h5-6,10,12H,4,7-9H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1320.0;1420.0;1144.0;960.0;1144.0;1392.0;1044.0;1256.0;1144.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;91.0535:[C]1[C][C]C(=[C])[C]1[C];93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C]C(=[C])[C]1[C];111.0452:[C][C]C(=[C][C])C(=O)[O];117.0714:[C]=1[C][C]=[C][C]C([C])([C])[C]1;123.0439:[C]([C]C(=[C][C])C(=O)[O])=[C];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]=1[C]C(=[C][C][C]([C])[C]1)[C]=O;141.0915:[C]([C]=C([C])C(=O)[O])[C]([C])[C];159.0807:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;161.0962:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;179.1064:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];180.1092:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];181.1119:[C]([C]C(=[C])C(=O)[O])=[C][C]([C])[C]([C])[C];219.1372:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C][C])C12)C(=O)[O] 234.161979944 CNP0215936 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H9+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IJONQLXWTMQRPH 243.8910985445952 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0215936 0.7692306468687918
0.7456091672230468 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h5-6,10-11,14H,4,7-9H2,1-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1408.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];93.037:[C]([C]=C([C])[C]=O)[C];95.0482:[C]([C]=C([C])[C]=O)[C];95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C]=[C][C]=O)[C][C][C];111.0452:[C][C]=C([C][C]=O)[C]=O;123.0439:[C]([C]=C([C][C]=O)[C]=O)[C];125.0601:[C]([C]=C([C][C]=O)[C]=O)[C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]([C]=C([C])[C]=O)[C]C([C])=[C];161.0962:[C]([C][C])=C([C])[C][C][C]=C([C])[C]=O;179.1064:[C]([C])=C([C])[C][C][C]=C([C][C]=O)[C]=O;180.1092:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]=1[C][C]C([C])([C])[C]([C][C]=C([C][C]=O)[C]=O)[C]1 234.161979944 CNP0210510 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LELOUTYOBUYHMI 243.85016883577435 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0210510 0.7566474428637566
0.7455854860761317 InChI=1S/C15H22O2/c1-10-6-7-15(14(17)8-10)12(3)4-5-13(15)11(2)9-16/h8,12-13,16H,2,4-7,9H2,1,3H3 696.0;1244.0;348.0;1539.0;1044.0;796.0;1044.0;796.0;796.0;796.0;1592.0;1144.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:[C]1[C]C([C])=[C]C([C]1)=O;125.0955:[C]([C][C][C])[C]C(=[C])[C][O];135.0786:[C]1[C]C([C])=[C]C([C]1[C][C])=O;141.0915:C(=[C])([C][O])[C][C]([C][C])[C]=O;159.0807:[C]1[C]C([C])=[C]C([C]1[C]([C])[C]=[C])=O;161.0962:[C]1[C][C]([C])C2([C][C][C]=[C]C2=O)[C]1;179.1064:[C]1[C]C([C])=[C]C([C]1[C]C(=[C])[C][O])=O;180.1092:[C]1[C][C]([C])C([C])([C]1C(=[C])[C][O])[C]=O;181.1119:[C]1[C][C]([C])C([C])([C]1C(=[C])[C][O])[C]=O;219.1372:[C]1[C][C]([C])C2([C][C][C]=[C]C2=O)[C]1C(=[C])[C][O] 234.161979944 CNP0305111 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA USJISHADPLZERF 243.84242395826035 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0305111 0.7694550383735078
0.7453865963719665 InChI=1S/C15H22O2/c1-11(2)14-8-7-13(10-16)6-4-5-12(3)15(17)9-14/h6,10,14-15,17H,1,3-5,7-9H2,2H3 1144.0;348.0;1244.0;1244.0;796.0;796.0;796.0;1408.0;1308.0;696.0;796.0;1144.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C]([C])=C([C][C])[C]=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];123.0439:[C]([C][C]=[C][C]=O)[C][C][O];125.0601:[C]([C][C]=[C][C]=O)[C][C][O];125.0955:C(=[C])([C])[C][C][C]([C]=[C])[O];135.0786:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];141.0915:[C]([C]C(=[C])[C]=O)[C][C][C][O];159.0807:[C]([C]C(=[C])[C]=O)[C]([C][C])C(=[C])[C];161.0962:[C]([C]C(=[C])[C]=O)[C]([C][C])C(=[C])[C];179.1064:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];180.1092:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];181.1119:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];219.1372:[C]1[C][C]=C([C][C][C]([C][C](C1=[C])[O])[C]=[C])[C]=O 234.161979944 CNP0198594 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BXRKDZYURAWVMC 243.7773774297673 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0198594 0.7728213076229865
0.7453341861123608 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3 1492.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1592.0;1392.0;1144.0;796.0;1492.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:C(=[C])([C])[C]([C][C])[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C](=[C])[C]([C][C][O])[C];95.0864:C(=[C])([C])[C]([C][C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])([C]=[C][C]([C])[O])=O;123.0439:[C]([C])[C]C([C]=[C][C][O])=O;125.0601:[C]([C])[C]C([C]=[C][C][O])=O;125.0955:[C]1[C][C](C(=[C])[C]([C])[C]1)[O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]C([C]=[C][C]([C])[O])=O;161.0962:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;179.1064:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;180.1092:[C]1([C])[C]C([C]=C([C]([C])[O])C1([C])[C])=O;181.1119:[C]1([C])[C]C([C]=C([C]([C])[O])C1([C])[C])=O;219.1372:[C](=[C])[C]1[C][C](C2=[C]C([C][C]([C])C2([C])[C]1)=O)[O] 234.161979944 CNP0119745 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AHROGQKIGMNGTG 243.7602367463968 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0119745 0.7724355441836365
0.7453308709940396 InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3 696.0;796.0;348.0;1408.0;1308.0;348.0;1044.0;960.0;1244.0;696.0;696.0;1256.0;1056.0;1044.0;696.0;796.0;1508.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C]=[C][C]=O;91.0535:[C](=[C][C][C])[C]=[C][C];93.037:[C](=[C][C]=[C][C]=O)[C];95.0482:[C]=[C]C([C])=[C][C]=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C]C([C])=[C][C]=O)[C];117.0714:[C](=[C]C([C])=[C])[C]=C([C])[C];125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C](=[C]C([C])=[C][C]=O)[C]=[C][C];157.0608:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C];159.0807:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C];161.0962:[C](=[C][C]=[C][C]=O)C(=[C][C])[C]([C])[C];179.1064:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C][O];180.1092:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C][O];181.1119:[C](=[C][C]=[C][C]=O)[C]C([C])([C])[C][C][O];219.1372:[C](=[C][C]=[C][C]=O)C1=C([C])[C][C]([C]C1([C])[C])[O] 234.161979944 CNP0306866 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YMYPOEDCYSNBAO 243.7591525427713 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0306866 0.7640830032596325
0.7451625252753862 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h11,14,17H,1,5-8H2,2-4H3 1144.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1592.0;1392.0;1308.0;796.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C][C][C](C(=[C])[C])[C];93.037:[C][C]C(C([C])=[C])=O;95.0482:[C][C][C]([C]=[C])[C][O];95.0864:[C][C][C](C(=[C])[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:[C][C]C(C([C])=[C][C][O])=O;125.0601:[C][C]C(C([C])=[C][C][O])=O;125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;141.0915:C([C])([C]=O)=C([C][O])[C]([C])[C];161.0962:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;179.1064:[C]1[C][C][C](C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]([C])C1([C])[C][C]C(C([C])=C1[C][O])=O;181.1119:[C]([C])C1([C])[C][C]C(C([C])=C1[C][O])=O;219.1372:[C]1[C][C]([C]=[C])[C](C2=C([C])C([C][C]C12[C])=O)[O] 234.161979944 CNP0342234 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OACKHCQOHPYTKY 243.70409537110407 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0342234 0.7738607802335938
0.7448636850244756 InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3 696.0;1856.0;348.0;1308.0;1772.0;1392.0;1420.0;1492.0;1044.0;960.0;1144.0;1144.0;1256.0;1056.0;796.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C][C][C][O];91.0535:[C]1[C]C1(C(=[C])[C])[C];93.037:[C]1[C]C1([C])[C][C][O];95.0482:C([C][O])(=[C])[C]([C])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C](=[C])[C][C][C]=[C][C][O];117.0714:[C]1[C]C12C(=[C])[C][C][C]=[C]2;125.0955:[C]1([C])[C][C]C([C])([C])[C]1[O];135.0786:[C]1([C])C([C]C([C])([C])[C]1[O])=[C];141.0915:C1([C][C]([C])[C]([C]1)[O])=[C][C][O];157.0608:[C]1[C]C12C(=[C])[C][C]([C]=C2[C])[C][O];159.0807:[C]1[C]C12C(=[C])[C][C]([C]=C2[C])[C][O];161.0962:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C][O];179.1064:[C]1[C]C12C(=[C])[C][C]([C]=C2[C][O])[C][O];180.1092:[C]1[C]C12C(=[C])[C][C]([C]=C2[C][O])[C][O];181.1119:[C](=[C])[C][C]1C([C][C]([C])[C]1[O])=[C][C][O];219.1372:[C]1[C]C12C(=[C])[C][C]3C([C][C]([C])[C]3[O])=C2[C][O] 234.161979944 CNP0110915 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZVWRQSVBGORCLN 243.6063601918132 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0110915 0.7629214784549418
0.7446768011613888 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h8,10-11,14H,1,4-7,9H2,2-3H3 696.0;1291.0;348.0;1244.0;1044.0;1044.0;1408.0;348.0;796.0;696.0;1308.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C]([C]C(=[C])[C]=O)[C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C]([C][C][C]=O)[C][C]=[C];111.0452:[C][C]C(=[C][C]=O)[C]=O;123.0439:[C]([C]C(=[C][C]=O)[C]=O)[C];125.0601:[C]([C]C(=[C][C]=O)[C]=O)[C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];161.0962:[C]([C]C(=[C])[C]=O)[C]([C]=[C])[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]C(=[C][C]=O)[C]=O;180.1092:[C]([C]C(=[C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]C(=[C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]1[C][C][C]([C])[C]([C][C]C(=[C][C]=O)[C]=O)C1=[C] 234.161979944 CNP0136011 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TYSODAIFERNCLV 243.54524015256243 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0136011 0.758322731099046
0.7441024164860688 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3 896.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;1244.0;1291.0;348.0;348.0;1604.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C][C][C]=[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;117.0714:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0955:[C]([C][C]=[C])[C]1C([C])([C])O1;135.0786:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;141.0915:[C]([C]C(=[C])[C][C][C]=O)[C][O];159.0807:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C])=O;161.0962:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C])=O;179.1064:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;180.1092:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;181.1119:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;219.1372:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C]2C([C])([C])O2)=O 234.161979944 CNP0334640 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA COPMDTOSSWNRBZ 243.35738865312996 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0334640 0.7770338925994505
0.7437747995509909 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:C(=[C])([C])[C]([C])[C][C];93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]=[C][C]=O)[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[C][C]C1=[C]C([C][C][C]1[C])=O;141.0915:[C]([C][C]=[C][C]=O)[C]([C][C])[O];159.0807:[C](=[C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1[O])=O;180.1092:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1[O])[C]=[C])=O 234.161979944 CNP0128254 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AJFPOVBARCSOLH 243.25024210981456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0128254 0.7701374129414635
0.7437664331687229 InChI=1S/C15H22O2/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 696.0;348.0;1672.0;1772.0;1572.0;1224.0;1672.0;1672.0;1672.0;1772.0;1572.0;1572.0;1144.0;1224.0;1156.0;1044.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([c])[C][C]([C])[C][c]1;93.037:[C]([C]c([c][C])[c])[O];95.0482:[C]([C]c([c][C])[c])[O];95.0864:[c]1[C]C([C])([C])[C][c]1;107.0502:[C]([C]c(c([C])[c])[c])[O];111.0452:[C]([C]c([c])[c][C][O])[O];117.0714:c1([c])[C]C([C])([C])[C]c1[c];123.0439:[C]([C]c([c][c])[c][C][O])[O];125.0601:[C]([C]c([c][c])[c][C][O])[O];125.0955:[c]([C]C([C])([C])[C])[c][C][O];135.0786:c1([C])[c][c][c]c([C][O])c1[C];141.0915:[C]([C]c(c([C])[c])[c][C][O])[O];159.0807:[C][C]c1c([C])[c][c]c([C])c1[C][O];161.0962:c1([C])[c]c([C])c([C])c([C][O])c1[C];179.1064:[C]([C]c1c([C])[c][c]c([C])c1[C][O])[O];180.1092:[C]([C]c1c([C])[c][c]c([C])c1[C][O])[O];181.1119:[C]([C][c]c([C][O])c1[C][C]([C])[C][c]1)[O];219.1372:[C]([C]c1[c][c]c2[C]C([C])([C])[C]c2c1[C][O])[O] 234.161979944 CNP0205208 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQJOEAFEARPHDH 243.2475058991853 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0205208 0.8010327253349224
0.7437545006624106 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;2020.0;1244.0;1256.0;1572.0;696.0;1920.0;1772.0;1256.0;1672.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c][c][c][c][O];95.0482:[c]([C])[c][c][c][c][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:c([C])([c])c(c([c])[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:[C]([C])[c]c(c([c][C])[O])[O];125.0955:[C]1[C][C]([C])c([c][C]1)[c][O];135.0786:[C]([C])c1[c][c]c([C])[c]c1[O];141.0915:[C]([C])([C])[c]c(c([c][C])[O])[O];159.0807:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C][C][C]([C])c1[c][c]c([C])c(c1[O])[O];180.1092:[C][C][C]([C])c1[c][c]c([C])c(c1[O])[O];181.1119:[C]1[C][C]([C])c([c][C]1[C][C])c([c][O])[O];219.1372:[C]1[C][C]([C])c2c([c]c([C])c(c2[O])[O])[C]1[C][C] 234.161979944 CNP0191834 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CGMRLDYEJWKTEX 243.24360339394963 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0191834 0.8577644243876832
0.7436858210235442 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3 696.0;1144.0;348.0;1156.0;1044.0;1308.0;1320.0;796.0;1492.0;960.0;1492.0;1044.0;1756.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1([C]=O)[C][C]1[C];93.037:[C]1([C]=O)[C]C1([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C]1[C]C1([C])[C])=O;111.0452:[C]1([C]=O)[C]C1([C])[C][O];123.0439:[C]=[C]C([C][C]([C])[C][O])=O;125.0601:C([C])([C]1[C]C1([C])[C][O])=O;125.0955:[C]([C])[C]([C])[C][C]([C])[C][O];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:[C]1([C]=O)[C](C1([C])[C][O])[C][C];159.0807:[C]([C])C1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;161.0962:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C([C]2[C](C2([C])[C][O])[C]1[C])=O;180.1092:C1([C])=[C]C([C]2[C](C2([C])[C][O])[C]1[C])=O;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C]=O)C1([C])[C][O];219.1372:[C]1[C][C]C2=[C]C([C]3[C](C3([C])[C][O])C2([C])[C]1)=O 234.161979944 CNP0203463 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LIVASJQCBXDCNE 243.2211418386612 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0203463 0.7682398152596535
0.743583900876102 InChI=1S/C15H22O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-12,16H,1,5-7H2,2-4H3 696.0;348.0;1492.0;1392.0;796.0;1056.0;1144.0;796.0;696.0;1392.0;1392.0;1592.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C])[C]([C])[C]1[C]O1;95.0482:[C](=[C])[C]([C])[C]1[C]O1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C1(=[C])[C][C]2[C]([C]1[C])O2;111.0452:C1(=[C])[C]([C]2[C]([C]1)O2)[O];123.0439:C1(=[C])[C]([C]2[C]([C]1[C])O2)[O];125.0601:C1(=[C])[C]([C]2[C]([C]1[C])O2)[O];125.0955:[C]([C][C]([C])[C])[C][C]1[C]O1;135.0786:[C](=[C])C1([C])[C][C][C]C21[C]O2;141.0915:[C]1[C]C2([C]([C][O])O2)[C]([C])[C]1;159.0807:C1(=[C])[C][C]2C3([C][C][C]([C])C13[C])O2;161.0962:C1(=[C])[C][C]2C3([C][C][C]([C])C13[C])O2;179.1064:C1(=[C])[C]([C]2C3([C][C][C]([C])C13[C])O2)[O];180.1092:C1(=[C])[C]([C]2C3([C][C][C]([C])C13[C])O2)[O];181.1119:[C]([C][C]1[C]([C][O])O1)[C][C]C([C])([C])[C];219.1372:C1(=[C])[C]([C]2C3([C][C]4[C][C]([C])[C][C]4C13[C])O2)[O] 234.161979944 CNP0145068 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QHQAVLXSWRSSCY 243.18780903341403 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0145068 0.7611697549635676
0.7433946910264069 InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3 696.0;1044.0;348.0;2034.0;796.0;696.0;1539.0;1044.0;2051.0;2251.0;2051.0;348.0;1044.0;1903.0;1244.0;696.0;796.0;1324.0 2 57.0694:[C][C][C][C];79.0206:[c]1[c][c]c([C])o1;91.0535:[c][c]c([C]([C])[C])[c];93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]([C][C][C])[C][C][C];107.0502:[c]1[c]c([C][C])c([C])o1;111.0452:C([C])([C]([C])[C][c]o)=O;123.0439:[C]([C])[C]([C]C([C])=O)[c]o;125.0601:[C]([C])[C]([C]C([C])=O)[c]o;125.0955:[C]1[C][C]([C])[C][C]1C([C])=O;135.0786:[c]1[c]c([C][C])c([C][C][C])o1;141.0915:[C]1[C][C][C]([C]1C([C])=O)[c]o;161.0962:[C][C][C]([C])[C]c1c([c][c]o1)[C][C];179.1064:[c]1[c]c([C]([C])[C])c([C][C]C([C])=O)o1;180.1092:[c]1[c]c([C]([C])[C])c([C][C]C([C])=O)o1;181.1119:[C]1[C][C]([C])[C]([C]1C([C])=O)[c]o[c][c];219.1372:[C]1[C][C]([C])[C]([C]1C([C])=O)c2c([c][c]o2)[C][C] 234.161979944 CNP0258428 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DVIZGXBTTFXQQC 243.1259282843275 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258428 0.7774671294941949
0.7433045774726923 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-12(16)15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3 696.0;1592.0;348.0;1492.0;1392.0;1308.0;1404.0;796.0;1392.0;960.0;1144.0;1044.0;1756.0;1256.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:C1([C])([C])C([C])([C]=O)O1;123.0439:[C]=[C]C([C]1C([C])([C])O1)=O;125.0601:C([C])(C1([C])C([C])([C])O1)=O;125.0955:[C]([C][C][C]=[C][C]=O)[C][C];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C1([C])([C])C([C][C][C])([C]=O)O1;159.0807:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C(C2([C][C]1[C])C([C])([C])O2)=O;180.1092:C1([C])=[C]C(C2([C][C]1[C])C([C])([C])O2)=O;181.1119:[C][C][C][C]=[C]C(C1([C])C([C])([C])O1)=O;219.1372:[C]1[C][C]C2=[C]C(C3([C]C2([C])[C]1)C([C])([C])O3)=O 234.161979944 CNP0171433 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA STRDNIOHABKLGY 243.09645680482632 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0171433 0.780455099393225
0.7431274722211999 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 1492.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:C(=[C])([C])[C]([C])[C][C];93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]([C])C([C])([C])[C]=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]([C])[O])=[C][C]=O;125.0955:[C]1([C])[C][C]([C][C][C]1[C])[O];135.0786:[C]([C])C1([C])[C][C]C([C]=[C]1)=O;141.0915:[C]([C])[C][C]([C][C]=[C][C]=O)[O];159.0807:[C](=[C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]1([C])[C][C]([C]C(=[C][C]=O)C1([C])[C])[O];181.1119:[C]1([C])[C][C]([C]C(=[C][C]=O)C1([C])[C])[O];219.1372:[C](=[C])[C]1[C]C2([C])[C]([C])[C][C]([C]C2=[C]C1=O)[O] 234.161979944 CNP0382638 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AOEKZWCEBPJREY 243.0385348433261 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0382638 0.7719348196184143
0.7429107806137544 InChI=1S/C15H22O2/c1-10-5-6-15(16)11(2)7-12-8-13(3,4)9-14(10,12)17-15/h7-8,10,16H,5-6,9H2,1-4H3 696.0;348.0;1868.0;1504.0;1404.0;1504.0;1504.0;1404.0;1392.0;1404.0;1504.0;1504.0;1656.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C])[C][C]1;93.037:C([C])(=[C][C]=[C])[C][O];95.0482:C([C])(=[C][C]=[C])[C][O];95.0864:[C]([C])[C][C][C]([C])[C];107.0502:C([C])(=[C][C]=[C])[C]([C])[O];111.0452:C([C])(=[C][C]=[C])[C]([O])[O];123.0439:C1([C])=[C]C(=[C])[C]O[C]1[O];125.0601:C([C])(=[C][C]=[C])C([C])([O])[O];125.0955:[C]([C])([C])[C]([C][C]([C])[C])[O];135.0786:C([C])(=[C][C]=[C][C]([C])[C])[C][O];141.0915:[C]([C])([C])[C]OC([C])([C][C])[O];159.0807:[C]1[C][C]([C])[C]2C([C]=C([C])[C]1O2)=[C];161.0962:[C]1[C][C]([C])[C]2C([C]=C([C])[C]1O2)=[C];179.1064:[C]1[C][C]([C])[C]2C([C]=C([C])C1([O])O2)=[C];180.1092:[C]1[C][C]([C])[C]2C([C]=C([C])C1([O])O2)=[C];181.1119:[C]1[C][C]([C])C2([C])[C][C]=C([C])C1([O])O2;219.1372:[C]1[C][C]C23[C]C([C])([C])[C]=C3[C]=C([C])C1([O])O2 234.161979944 CNP0198978 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XJZWWPVGDNZITE 242.9676662336258 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0198978 0.774260873446603
0.7427652351713481 InChI=1S/C15H22O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 696.0;348.0;696.0;1572.0;1672.0;1044.0;1772.0;1572.0;942.0;1042.0;1672.0;1572.0;942.0;842.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c]c([C])[c][c][c]1;95.0864:[C]([C])([C])[C]([C])[c][c];111.0452:[c]([c])[c]C([C])([C])O[O];117.0714:[c]1[c]c([C])[c]c([C][C])[c]1;123.0439:[C]1[C][C][c][c]C1([C])O[O];125.0601:[C]1[C][C][c][c]C1([C])O[O];125.0955:[C]([C][C][C]([C])[C])[C]([C])[O];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[c]([c][c][C])[c]C([C])([C])O[O];157.121:[C]([C][C][C]([C])[C])C([C])([c])O[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])[c][c]c1C([C])([C][C])O[O];180.1092:[c]1[c]c([C])[c][c]c1C([C])([C][C])O[O];181.1119:[C]1[C][C]([C]([C])[C])[c]c([c])C1([C])O[O];219.1372:[c]1[c]c([C])[c]c2[C]([C][C]C([C])(c12)O[O])[C][C] 234.161979944 CNP0434027 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H6]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H16O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SJCKNBQSKDKTTA 242.9200658522675 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0434027 0.8029510879587233
0.7427032694693723 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3 696.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1144.0;1492.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:C([C])([C])=[C]C([C]=[C])=O;111.0452:[C]([C])[C]([C]=[C][C]=O)[O];125.0955:[C]1[C][C]([C])[C]([C])[C][C]1[O];135.0786:[C]([C])=C1[C][C]([C])[C]=[C]C1=O;141.0915:[C]([C][C][C])[C]([C]=[C][C]=O)[O];159.0807:C([C])([C])=C1[C][C]([C])C(=[C]C1=O)[C];161.0962:[C]([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])C(=[C]C1=O)[C][O];180.1092:[C]1[C][C]([C])C([C])([C])C(=[C][C]=O)[C]1[O];181.1119:[C]1[C][C]([C])C([C])([C])C(=[C][C]=O)[C]1[O];219.1372:[C]1[C][C]([C])C2([C])[C]C(=[C][C])C([C]=C2[C]1[O])=O 234.161979944 CNP0362760 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QGDQQZUIBMCIHH 242.8998000782493 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0362760 0.7736032733929087
0.742630462143819 InChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3 696.0;1592.0;348.0;1244.0;1144.0;1044.0;1144.0;1156.0;1044.0;796.0;1392.0;796.0;1508.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C][C]C1=[C][C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]([C])[C]=C([C])[C]=O;95.0864:[C]1[C][C][C]C1=[C][C];107.0502:[C]1([C][C]=O)[C]C1([C])[C];111.0452:[C]1([C][C]=O)[C][C]1[C][O];125.0601:[C]1([C][C]=O)[C]C1([C])[C][O];125.0955:[C]([C])[C][C]1[C]C1([C])[C][O];135.0786:[C]1[C][C]([C])[C]C1=C([C])[C]=O;141.0915:[C]1([C]C([C])=O)[C]C1([C])[C][O];159.0807:C1([C])=C([C])[C][C]2[C]([C]C1=O)[C]2[C];161.0962:[C]1[C][C][C]2C1=C([C])C([C][C][C]2)=O;179.1064:C1([C])=[C][C][C]2[C]([C]C1=O)C2([C])[C][O];180.1092:C1([C])=[C][C][C]2[C]([C]C1=O)C2([C])[C][O];181.1119:[C]([C])([C])[C][C]1[C]([C][C]=O)C1([C])[C][O];219.1372:[C]1[C][C][C]2C1=C([C])C([C][C]3[C]2C3([C])[C][O])=O 234.161979944 CNP0276867 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA FFODVFHYFVHCLI 242.87598857027825 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0276867 0.7658644425249351
0.7423854473982988 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)7-12-13(8-14(10)17)15(12,2)3/h5,7,9,12-14,17H,4,6,8H2,1-3H3 1492.0;1492.0;348.0;1244.0;1408.0;960.0;960.0;1044.0;1408.0;1308.0;960.0;796.0;1060.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];123.0439:[C]([C][C][C][C]=O)=[C][C][O];125.0601:[C]([C][C][C][C]=O)=[C][C][O];125.0955:[C]1([C])[C]([C][C][O])C1([C])[C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=C([C])[C][O];159.0807:C([C])(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;161.0962:C([C])(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;179.1064:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;180.1092:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;181.1119:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C]([C]1)[O])C2([C])[C])[C]=O 234.161979944 CNP0303121 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HWYGETKWTYJBKT 242.79585692800663 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0303121 0.7694524980159962
0.7423549984760243 InChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3 1492.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1592.0;796.0;1768.0;1504.0;1492.0;1756.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C=1([C])[C]O[C][C]1;91.0535:[C]1[C][C][C][C]C1=[C];93.037:C=1([C])[C]O[C]C1[C];95.0482:C=1([C])[C]O[C]C1[C];95.0864:[C]1[C][C][C][C]C1=[C];107.0502:C=1([C])[C]O[C]([C])C1[C];111.0452:C=1([C])[C]O[C](C1[C])[O];123.0439:C=1([C])[C]O[C](C1[C][C])[O];125.0601:C=1([C])[C]OC([C])(C1[C])[O];125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:C(=[C])([C])[C][C][C]=C([C])[C][O];141.0915:C=1([C])[C]OC([C])(C1[C][C])[O];157.121:[C]([C])[C]([C])[C][C]([O])O[C][C][C];161.0962:C=1([C])[C]O[C]2[C]C([C])([C])[C][C]C12;179.1064:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];180.1092:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];181.1119:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];219.1372:[C]1[C][C]C2([C])[C]C3(C([C][C]2C1=[C])=[C][C]O3)[O] 234.161979944 CNP0128051 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VIBKDXLGWZVQRC 242.78589866144563 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0128051 0.771541617361313
0.7418158804178179 InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3 1060.0;1244.0;348.0;1244.0;1244.0;796.0;1144.0;1244.0;796.0;1408.0;796.0;696.0;796.0;1504.0;1244.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C]=[C][C])[C]=[C][C];107.0502:[C]([C][C]=[C])[C]1[C]([C])O1;111.0452:[C]([C]C1([C])[C]([C])O1)=O;123.0439:[C]([C])C([C]C1([C])[C]O1)=O;125.0601:[C]([C])[C]1C([C])([C][C]=O)O1;125.0955:[C]([C]C([C])=[C])[C]1[C]([C])O1;135.0786:[C]([C]=[C][C])C(=C([C])[C])[C]=O;141.0915:C([C])([C])=[C]C([C][C]([C])[O])=O;161.0962:[C]([C]=C([C])[C][C])C(=[C][C])C([C])=O;179.1064:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;180.1092:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;181.1119:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;219.1372:[C]1[C]=C([C])[C][C][C]2C([C])([C]C(C1=[C][C])=O)O2 234.161979944 CNP0145423 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BRHJBHVGLHMQCU 242.6095810472113 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0145423 0.7782526272559311
0.7417893969638791 InChI=1S/C15H22O2/c1-9(2)11-7-14(4)10(3)5-6-13-15(14,17-13)8-12(11)16/h10-11,13H,1,5-8H2,2-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1244.0;1492.0;1516.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])[C]C([C])=O;93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]C([C])=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C][C][C]([C])[C]2[C]1O2;111.0452:[C]([C])[C]1[C]([C][C]=O)O1;123.0439:[C]([C]C1([C]O1)[C]([C])[C])=O;125.0601:[C]([C]C1([C]O1)[C]([C])[C])=O;125.0955:[C]1[C][C]([C])[C]([C])[C]2[C]1O2;135.0786:[C]1[C][C]C([C])([C])C2([C])[C]1O2;141.0915:[C]([C][C][C])[C]1[C]([C][C]=O)O1;161.0962:C(=[C])([C])[C]1[C][C]([C])[C]([C]C1=O)[C];179.1064:C(=[C])([C])[C]1[C][C]([C])C2([C]C1=O)[C]O2;180.1092:[C]1[C][C]([C])C([C])([C])C2([C][C]=O)[C]1O2;181.1119:[C]1[C][C]([C])C([C])([C])C2([C][C]=O)[C]1O2;219.1372:[C]1[C][C]([C])C2([C])[C][C]([C]=[C])C([C]C32[C]1O3)=O 234.161979944 CNP0328348 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LIDIQYFRVZJBKG 242.60091968010607 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0328348 0.763211330571631
0.7416519107906445 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-8-11-12(14(9,10)2)15(11,3)13(16)17/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1492.0;1156.0;1056.0;1308.0;1320.0;796.0;1144.0;1492.0;960.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C1([C])[C]=O;91.0535:[C]1[C]=[C][C]([C])[C][C]1;93.037:[C]1([C])[C]C1([C])[C]=O;95.0482:[C]1([C])[C]C1([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]([C])[C]1[C]C1([C])[C]=O;111.0452:[C]1([C])[C]C1([C])C(=O)[O];117.0714:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];123.0439:[C]([C]=[C])[C][C]([C])C(=O)[O];125.0601:[C]([C])[C]1[C]C1([C])C(=O)[O];141.0915:[C]([C])[C]([C])[C][C]([C])C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;179.1064:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])C(=O)[O];180.1092:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])C(=O)[O];181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])C1([C])C(=O)[O];219.1372:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)C3([C])C(=O)[O] 234.161979944 CNP0333559 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PRPOHLJKTWVIRD 242.55595506857816 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0333559 0.766497601203065
0.74118610474789 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 1492.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1592.0;1392.0;696.0;1044.0;1492.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;93.037:[C](=[C])[C]([C][C]=O)[C];95.0482:C(=[C])([C])[C][C][C]=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C]C([C][C][C]1[C])=O;111.0452:C([C])([C][C]C([C])=O)=O;123.0439:[C]([C])[C]C([C][C][C]=O)=O;125.0601:[C]([C])[C]C([C][C][C]=O)=O;125.0955:[C]1([C])[C]C([C][C][C]1[C])=O;135.0786:[C](=[C])[C]1[C]C([C][C]([C])[C]1)=O;141.0915:[C]([C])[C]C([C][C]C([C])=O)=O;161.0962:[C](=[C])[C]1[C]C([C]C([C])([C]1)[C][C])=O;179.1064:[C]1[C]C([C][C]2C([C][C][C]C12[C])=O)=O;180.1092:[C]1([C])[C]C([C][C](C([C])=O)C1([C])[C])=O;181.1119:[C]1([C])[C]C([C][C](C([C])=O)C1([C])[C])=O;219.1372:[C](=[C])[C]1[C]C([C]2[C]C([C][C]([C])C2([C])[C]1)=O)=O 234.161979944 CNP0191286 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FFYAYKVAOOBUBP 242.40361402026 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0191286 0.7500820815762911
0.7411205965425227 InChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3 696.0;348.0;1539.0;1044.0;1144.0;1056.0;796.0;1392.0;1492.0;1392.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1([C])[C][C]=[C][C]1[C];93.037:[C]1=[C]C([C][C]1[C])=O;95.0482:[C]1=[C]C([C][C]1[C])=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1([C])C([C]=[C][C]1[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];123.0439:[C]([C])C([C]=[C][C][C][O])=O;125.0601:[C]([C])C([C]=[C][C][C][O])=O;125.0955:[C]1[C]C([C])([C])[C]C1([C])[O];135.0786:[C]([C])C1([C])C(=[C])[C][C]([C]1)[O];159.0807:[C]1([C])C([C]=C2[C][C]([C])[C]C12[C])=O;161.0962:[C]1([C])C([C]=C2[C][C]([C])[C]C12[C])=O;179.1064:[C]1([C])C([C]=C2[C]C([C])([C]C12[C])[O])=O;180.1092:[C]1([C])C([C]=C2[C]C([C])([C]C12[C])[O])=O;181.1119:[C]([C])C([C]=[C][C][C]([C][C]([C])[C])[O])=O;219.1372:C12=[C]C([C]C1([C])[C]3[C]C([C])([C])[C]C3([C]2)[O])=O 234.161979944 CNP0334893 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GKTPXFQABNVYRS 242.3821896767283 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0334893 0.7665366573052869
0.7410995882066117 InChI=1S/C15H22O2/c1-10(2)13-8-9-15(13,3)12-6-4-11(5-7-12)14(16)17/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 1144.0;1156.0;348.0;1156.0;1056.0;696.0;708.0;796.0;1492.0;348.0;1056.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C]C(=[C])[C]=O;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]1[C][C]([C]=[C])[C]1[C];107.0502:[C]1[C]=C([C][C][C]1)[C]=O;111.0452:[C][C]=C([C][C])C(=O)[O];123.0439:[C]([C]=[C]C(=O)[O])[C][C][C];125.0601:[C]1[C]=C([C][C][C]1)C(=O)[O];135.0786:[C]1[C]=C([C][C][C]1[C][C])[C]=O;141.0915:[C]([C]C(=[C])C(=O)[O])[C][C][C];161.0962:[C]1[C]=C([C][C][C]1[C]([C])[C][C])[C]=O;179.1064:[C]1[C]=C([C][C][C]1[C]2[C][C][C]2)C(=O)[O];180.1092:[C]1[C]=C([C][C][C]1[C]([C])[C][C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]1[C]([C])[C][C])C(=O)[O];219.1372:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2[C]=[C])C(=O)[O] 234.161979944 CNP0318945 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BLGAJKOXJDHQAR 242.37531893735968 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0318945 0.7711834970133252
0.7407301350635592 InChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3 1060.0;1256.0;348.0;1244.0;1420.0;808.0;796.0;1903.0;796.0;1044.0;796.0;972.0;808.0;1060.0;1420.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]([C][C]C([C])=[C])=[C];93.037:[C][C][C][C]=[C][C]=O;95.0482:[C]([C])C([C])=[C][C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])=C([C])[C]O[C][C];111.0452:[C]([C])=C([C])[C]O[C]=O;123.0439:[C]=[C]C(=O)O[C]C([C])=[C];125.0601:[C]([C])C([C])=[C]C(=O)O[C];125.0955:[C]([C][C]=C([C])[C][O])[C][C];135.0786:[C]([C][C]C([C])=[C][C]=O)=[C][C];141.0915:C([C])([C])=[C]C(=O)O[C][C][C];161.0962:[C]([C][C]C([C])=[C][C]=O)=[C][C][C][C];179.1064:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];180.1092:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];181.1119:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];219.1372:[C]=1[C][C]C([C])=[C]C(=O)O[C]C([C])=[C][C][C][C]1 234.161979944 CNP0131663 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NMEKMYDKPCWTTQ 242.25448993569145 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0131663 0.7721166903119109
0.7394703120005808 InChI=1S/C15H22O2/c1-8(2)10-6-12(17)15(3)11-5-4-9(7-16)14(15)13(10)11/h4,7-8,10-14,17H,5-6H2,1-3H3 696.0;1492.0;348.0;1492.0;1392.0;1492.0;1392.0;1656.0;1539.0;1492.0;1392.0;1144.0;696.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C][C][C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:C(=[C])([C]=O)[C][C][C][C];111.0452:[C]([C]=O)[C][C]([C])[C][O];117.0714:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.0439:C(=[C])([C]=O)[C][C]([C])[C][O];125.0601:C(=[C])([C]=O)[C][C]([C])[C][O];125.0955:[C]1[C][C](C2([C])[C][C]1[C]2)[O];135.0786:[C]1[C]=C([C]=O)[C]2[C][C]1[C]2[C];159.0807:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C][C];161.0962:[C]1[C]=[C][C]2[C]3[C][C][C](C2([C])[C]13)[O];179.1064:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C]([C])[O];180.1092:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C]([C])[O];181.1119:[C]([C])([C])[C]([C][C][O])[C][C]C(=[C])[C]=O;219.1372:[C]1[C]=C([C]=O)[C]2[C]3[C]([C][C](C2([C])[C]13)[O])[C][C] 234.161979944 CNP0166120 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CQSJUZJHBVNZEX 241.84246701521863 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0166120 0.7664396748630461
0.7392922482517764 InChI=1S/C15H22O2/c1-11(2)12-5-6-13(3)10-17-14(4)7-8-16-15(13,14)9-12/h7-8,12H,1,5-6,9-10H2,2-4H3 1144.0;1604.0;348.0;1604.0;1404.0;796.0;1404.0;1044.0;1144.0;1404.0;1492.0;1404.0;1604.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1=[C][C]([C])[C]O1;93.037:[C]1=[C][C]([C])[C]([C])O1;95.0482:[C]1=[C][C]([C])[C]([C])O1;95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1=[C]C([C])([C]([C])O1)[O];123.0439:[C]1=[C]C2([C])[C]([C][C]O2)O1;125.0601:[C]1=[C]C2([C])[C]([C][C]O2)O1;125.0955:C1([C])([C])[C]O[C]([C])[C]1[C];135.0786:[C](=[C])O[C][C][C]([C])C(=[C])[C];141.0915:C1([C])([C])[C]O[C]([C])C1([C])[O];157.121:[C]([C])C1([C])[C]O[C]([C])C1([C])[O];161.0962:[C]1[C][C][C]C2([C]1[C])[C]([C])[C]=[C]O2;179.1064:[C]1[C][C][C]C23[C]1[C]OC3([C])[C]=[C]O2;180.1092:[C]([C])C1([C])[C]OC2([C])[C]=[C]OC12[C];181.1119:[C]([C])C1([C])[C]OC2([C])[C]=[C]OC12[C];219.1372:[C]1[C][C]([C]C23C1([C])[C]OC3([C])[C]=[C]O2)[C]=[C] 234.161979944 CNP0311721 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QZRSTGGOMXWMDX 241.78423157885567 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0311721 0.7636315506907221
0.7387918820888436 InChI=1S/C15H22O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11,13,17H,5-7H2,1-4H3 696.0;1244.0;348.0;1592.0;1244.0;796.0;1439.0;1244.0;696.0;1044.0;1044.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C]([C]=[C]1)[O];91.0535:C([C])([C])=[C][C]=[C][C];93.037:[C]([C])C([C]=[C][C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]([C])[C][C]=C([C])[C];107.0502:C=1([C])[C]([C][C]([C])[C]1)[O];125.0955:[C]([C])[C]1[C][C](C([C])=[C]1)[O];135.0786:[C]([C])=[C]C1=C([C])[C]([C][C]1)[O];141.0915:[C]([C][C]([C])[C][C][C][O])[C]=O;159.0807:C([C])([C])=C([C]=O)C1=C([C])[C][C][C]1;161.0962:C([C])([C])=C([C]=O)C1=C([C])[C][C][C]1;179.1064:C([C])([C])=C([C]=O)C1=C([C])[C]([C][C]1)[O];180.1092:[C]([C][C]([C])[C]1[C][C](C([C])=[C]1)[O])[C]=O;181.1119:[C]([C][C]([C])[C]1[C][C](C([C])=[C]1)[O])[C]=O;219.1372:[C]1[C][C]([C])[C]2[C][C](C([C])=C2C(=[C][C])C1=O)[O] 234.161979944 CNP0124560 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BZTZLJRCICGEAO 241.62058770392144 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0124560 0.7688260627307912
0.7387553604432853 InChI=1S/C15H22O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h9,12-13H,1,5-8H2,2-4H3 1060.0;348.0;1256.0;1056.0;708.0;1256.0;1504.0;1244.0;1044.0;708.0;1504.0;708.0;1880.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]1[C][C]=[C][C]([C]1)[O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]1[C][C]([C])O[C]1[C]=[C];111.0452:C(=[C])([C])C([C])(O[C])[O];123.0439:[C]1[C]C2([C])[C][C]O[C]1O2;125.0601:[C]1[C]C2([C])[C][C]O[C]1O2;125.0955:[C]1[C][C]([C])O[C]1C(=[C])[C];135.0786:C(=[C])([C])[C]O[C][C]=C([C])[C];141.0915:[C]1[C][C]([C])OC1(C(=[C])[C])[O];161.0962:[C]1[C]C([C])([C][C][C])O[C]1C(=[C])[C];179.1064:[C]1[C][C]=[C][C]2[C]1C3([C])[C][C][C](O2)O3;180.1092:[C]1[C]C2([C])[C]([C])[C]OC1(C(=[C])[C])O2;181.1119:[C]1[C]C2([C])[C]([C])[C]OC1(C(=[C])[C])O2;219.1372:[C]1[C]C([C])=[C][C]2[C]1C3([C])[C][C]C([C]=[C])(O2)O3 234.161979944 CNP0270107 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZMHISHRHYGBSCM 241.6086433638743 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0270107 0.7678368319698985
0.7385652492734365 InChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3 696.0;1492.0;348.0;1392.0;1392.0;1392.0;1392.0;1392.0;1492.0;1392.0;1392.0;1492.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])(C([C])=O)[C];93.037:C(=[C])(C([C])=O)[C][C];95.0482:[C](=[C])C([C][C][C])=O;95.0864:[C](=[C])[C][C][C]([C])[C];107.0502:C(=[C])(C([C])=O)[C]([C])[C];111.0452:C(=[C])([C]=O)[C][C][C][O];123.0439:C(=[C])([C]=O)[C][C]([C])[C][O];125.0601:C(=[C])([C]=O)[C][C]([C])[C][O];125.0955:[C]([C])([C][C][C]=O)[C]([C])[C];135.0786:[C](=[C])C([C][C][C][C]([C])[C])=O;141.0915:[C]([C][C][C][O])[C][C][C][C]=O;159.0807:[C]1[C][C]([C])[C]2C(=[C])C([C][C]2[C]1)=O;161.0962:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;179.1064:[C]1[C][C]([C][O])[C]2C(=[C])C([C][C]2[C]1)=O;180.1092:[C]1[C][C]([C][O])[C]2C(=[C])C([C][C]2[C]1)=O;181.1119:C(=[C])([C]=O)[C]([C][C]([C])[C])[C]([C])[C][O];219.1372:[C]1[C][C]([C][O])C23[C][C]([C])[C]1[C]3[C]C(C2=[C])=O 234.161979944 CNP0255721 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IPNFIJZLKRHDGH 241.54646783961425 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0255721 0.7569445781171477
0.7382434405962823 InChI=1S/C15H22O2/c1-8-5-6-9-12(14(9,2)3)13-11(8)10(16)7-15(13,4)17/h9,11-13,17H,1,5-7H2,2-4H3 1492.0;1592.0;348.0;1156.0;1044.0;796.0;1492.0;796.0;1044.0;1144.0;1392.0;1056.0;1492.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]C([C])=O;93.037:C1([C][C]([C])[C][C]1)=O;95.0482:[C][C]C(=[C])[C][C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:C(=[C])([C])[C](C([C])=O)[C];111.0452:C1([C]C([C])([C][C]1)[O])=O;123.0439:[C](=[C])[C]1C([C][C]([C]1)[O])=O;125.0601:[C](=[C])[C]1C([C][C]([C]1)[O])=O;125.0955:[C]1([C]C1([C])[C])[C][C]([C])[O];135.0786:C(=[C])([C])[C]1C([C][C]([C])[C]1)=O;141.0915:C(=[C])([C])[C]C([C][C]([C])[O])=O;159.0807:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1[C]2[C];161.0962:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1[C]2[C];179.1064:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;180.1092:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;181.1119:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;219.1372:[C]1[C]C(=[C])[C]2C([C]C([C])([C]2[C]3[C]1[C]3[C])[O])=O 234.161979944 CNP0118266 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SCSDVFYAKWAPQA 241.44122087685344 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0118266 0.7568208195243361
0.738211341054715 InChI=1S/C15H22O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 696.0;2120.0;348.0;1256.0;1144.0;1572.0;1244.0;696.0;2020.0;1572.0;1772.0;1144.0;1672.0;796.0;696.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c][c])[c][O];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C][C])[C][C]([C])[C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:[C]([C])([C][O])[c][c][c][O];125.0601:[c]([C])c([c][c][C][C][O])[O];125.0955:[C]1[C][C]([C][O])c([c])[c][C]1;135.0786:c1([C])[c]c([C][C])[c][c]c1[O];141.0915:[c]([C])c([c][c][C]([C])[C][O])[O];159.0807:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];161.0962:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];179.1064:[C][C][C]([C][O])c1[c]c(c([C])[c][c]1)[O];180.1092:[C][C][C]([C][O])c1[c]c(c([C])[c][c]1)[O];181.1119:[C]1[C][C]([C][O])c([c][c][O])[c][C]1[C][C];219.1372:[C]1[C][C]([C][O])c2[c]c(c([C])[c]c2[C]1[C][C])[O] 234.161979944 CNP0231576 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DXCLZSITICUANS 241.43072277815128 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0231576 0.8508344170106906
0.7382009176507134 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1056.0;1256.0;796.0;696.0;1044.0;1144.0;1639.0;1056.0;1392.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:C([C])([C]=O)=[C][C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:C=1([C])C([C][C]([C]1)[O])=O;123.0439:C=1([C])C([C]C([C])([C]1)[O])=O;125.0601:C=1([C])C([C]C([C])([C]1)[O])=O;125.0955:[C]([C])C1([C][C]C([C])=[C]1)[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;141.0915:[C]([C][C]([C])[C]([C][C]=O)[O])[C];159.0807:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;161.0962:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;179.1064:C=1([C])C([C][C](C1[C]2[C]C2([C])[C])[O])=O;180.1092:C=1([C])C([C][C](C1[C]2[C]C2([C])[C])[O])=O;181.1119:[C][C][C]([C])C([C])(C(=C([C])[C]=O)[C])[O];219.1372:[C]1[C][C]C2([C]C(C([C])=C2[C]3[C]1C3([C])[C])=O)[O] 234.161979944 CNP0300782 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBZKCPGSZOLGGP 241.42731382217625 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0300782 0.7646155363562714
0.7371334489270418 InChI=1S/C15H22O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10,12,17H,1,5-8H2,2-4H3 696.0;348.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:C1(=[C])C([C][C][C]1)=O;95.0482:C1(=[C])C([C][C][C]1)=O;95.0864:[C]1[C][C]([C])[C][C]1[C];107.0502:C1(=[C])C([C][C]([C])[C]1)=O;111.0452:C1(=[C])C([C][C][C]1[O])=O;123.0439:C1(=[C])C([C][C]([C])[C]1[O])=O;125.0601:C1(=[C])C([C][C]([C])[C]1[O])=O;125.0955:[C](=[C])[C]([C]C([C])([C])[C])[O];135.0786:[C](=[C])C([C][C][C][C]([C])[C])=O;159.0807:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;161.0962:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;179.1064:C1(=[C])C([C][C]2[C]C([C])([C])[C]C12[O])=O;180.1092:C1(=[C])C([C][C]2[C]C([C])([C])[C]C12[O])=O;181.1119:[C][C]C([C])([C])[C][C](C(=[C])C([C])=O)[O];219.1372:[C]1[C][C]([C])[C]2C1([C])[C][C]3[C]C(C(=[C])C32[O])=O 234.161979944 CNP0229666 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HNSDLIGSLVJPQF 241.07820005059577 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0229666 0.7569106971631321
0.7371136612896205 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)10(17)5-6-14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 696.0;348.0;1856.0;1492.0;1392.0;1492.0;1392.0;1492.0;1539.0;1492.0;1392.0;696.0;1756.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]1[C][C][C]1[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:[C]([C])([C]([C])[C][C]=O)[O];117.0714:C1([C])=[C][C][C]2[C][C]1[C]2[C];125.0601:[C][C][C]([C]([C])[C][C]=O)[O];125.0955:C([C])(=[C])[C][C]([C])[C]([C])[O];135.0786:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;141.0915:[C][C][C]([C]([C])[C]C([C])=O)[O];159.0807:C1([C])=[C]C([C]2[C][C]1C2([C])[C][C])=O;161.0962:[C]1=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;179.1064:C1([C])=[C]C([C]2[C][C]1C2([C])[C]([C])[O])=O;180.1092:C1([C])=[C]C([C]2[C][C]1C2([C])[C]([C])[O])=O;181.1119:[C]1[C][C](C2([C])[C][C]([C]2[C]=O)[C]1[C])[O];219.1372:[C]1[C][C](C2([C])[C]3[C]=[C]C([C]2[C]3C1([C])[C])=O)[O] 234.161979944 CNP0228364 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OHOHYEGETNXOJK 241.0717285385246 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0228364 0.7643327541076651
0.7364215237153696 InChI=1S/C15H22O2/c1-8-11(16)7-15(17)9(2)10-5-6-14(3,4)13(10)12(8)15/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1056.0;1256.0;796.0;696.0;1044.0;1144.0;1639.0;1492.0;1392.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]=O)=[C][C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]1[C][C][C]C1([C])[C];111.0452:C=1([C])C([C][C]([C]1)[O])=O;123.0439:[C]([C])C1([C]C([C]=[C]1)=O)[O];125.0601:[C]([C])C1([C]C([C]=[C]1)=O)[O];125.0955:C=1([C])[C][C]C([C][C])([C]1)[O];135.0786:C([C])([C]=O)=[C][C]C([C])([C])[C];141.0915:[C][C][C][C]([C])[C]([C][C]=O)[O];159.0807:C=1([C])C([C][C]2[C]([C])[C]([C])[C]C12)=O;161.0962:C=1([C])C([C][C]2[C]([C])[C]([C])[C]C12)=O;179.1064:C=1([C])C([C]C2([C]([C])[C]([C])[C]C12)[O])=O;180.1092:C=1([C])C([C]C2([C]([C])[C]([C])[C]C12)[O])=O;181.1119:C=1([C])C([C][C](C1[C]C([C])([C])[C])[O])=O;219.1372:[C]1[C][C]2[C]([C])C3([C]C([C]=C3[C]2C1([C])[C])=O)[O] 234.161979944 CNP0168387 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WQXRIIGKUINWOC 240.8453661602732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0168387 0.7645751068957525
0.736402884398563 InChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3 1060.0;1156.0;348.0;796.0;696.0;696.0;708.0;696.0;348.0;1392.0;1044.0;1756.0;1508.0;1144.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C]C([C])=O)[C];93.037:[C]1=[C]C([C][C]1[C])=O;95.0482:[C]1=[C]C([C][C]1[C])=O;95.0864:[C]1[C]=[C][C][C][C]1[C];107.0502:C1(=[C]C([C][C]1[C])=O)[C];111.0452:C1(=[C]C([C][C]1)=O)[C][O];125.0601:C1(=[C]C([C][C]1[C])=O)[C][O];125.0955:[C]([C][C]([C])C([C])([C])[C])=O;135.0786:[C]1=[C]C([C]C1([C])[C]([C])[C])=O;141.0915:[C]([C][O])C([C])([C][C]=O)[C][C];159.0807:[C]([C])C([C])([C])C1([C])[C]C([C]=[C]1)=O;161.0962:[C]([C])C([C])([C])C1([C])[C]C([C]=[C]1)=O;179.1064:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];180.1092:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];181.1119:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];219.1372:[C]1[C]=[C][C][C]C1([C])C2([C])[C]C([C]=C2[C][O])=O 234.161979944 CNP0304652 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FBSYQYBRVWGYEB 240.83927020444264 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0304652 0.7666441653802156
0.7361423339758726 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3 1144.0;348.0;1244.0;1244.0;796.0;1244.0;1044.0;1044.0;796.0;1144.0;1044.0;1592.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]([C])[C]C([C][C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C][C][C]1[C][C]=O;111.0452:[C][C]C([C][C][C]=O)=O;123.0439:[C]1[C]C([C][C]([C]=O)[C]1)=O;125.0601:[C]([C])[C]C([C][C][C]=O)=O;125.0955:[C]1[C][C][C][C]1[C]([C])[C]=O;135.0786:[C]1[C][C]([C][C]1[C][C]=O)[C]=[C];141.0915:[C]([C])[C]([C])[C]([C][C]=O)[C]=O;161.0962:[C]1[C][C]([C]C1([C][C])[C][C]=O)[C]=[C];179.1064:[C]1[C][C][C]C12[C][C]C([C][C]2[C]=O)=O;180.1092:[C]([C])C1([C])[C]([C])[C]C([C][C]1[C]=O)=O;181.1119:[C]([C])C1([C])[C]([C])[C]C([C][C]1[C]=O)=O;219.1372:[C]1[C][C]([C]C12[C]([C])[C]C([C][C]2[C]=O)=O)[C]=[C] 234.161979944 CNP0321417 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RXSSJEZNYYKUBE 240.75405764623343 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0321417 0.7474230709619782
0.7359168028885311 InChI=1S/C15H22O2/c1-10(2)15(16)8-7-11(3)13-9-12(17-4)5-6-14(13)15/h5-6,9-11,16H,7-8H2,1-4H3 696.0;2384.0;348.0;2120.0;1156.0;1572.0;2020.0;696.0;1056.0;1572.0;696.0;908.0;708.0;796.0;696.0;796.0;1572.0 2 57.0694:[C][C][C][C];79.0206:[c]([c][c]O[C])[c];91.0535:[C][C][C]([C])[c][c][c];93.037:[c]1[c]c([c][c][c]1)[O];95.0482:[c]([c]c([c])O[C])[c];95.0864:[C][C][C]([C])[c][c][c];107.0502:[c]1[c]c([c][c][c]1)O[C];117.0714:[c]1[c][c][c]c([C]([C])[C])[c]1;125.0955:[C]([C])C([C]([C])[C])([c][c])[O];135.0786:[c]1[c]c([c]c([C][C])[c]1)O[C];157.0608:[c]1[c][c][c]c2[C]([C])[C][C][C](c12)[O];159.0807:[c]1[c][c][c]c2[C]([C])[C][C][C](c12)[O];161.0962:[c]1[c]c([c]c([C]([C])[C][C])[c]1)O[C];179.1064:[c]1[c]c([c][c]c1[C]([C]([C])[C])[O])O[C];180.1092:[c]1[c]c([c][c]c1[C]([C]([C])[C])[O])O[C];181.1119:[c]([c][c]O[C])[c]C([C][C])([C]([C])[C])[O];219.1372:[c]1[c]c([c]c2[C]([C])[C][C]C([C][C])(c12)[O])O[C] 234.161979944 CNP0430159 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IYMCQDHMNUZFGW 240.68029810015548 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0430159 0.8697392212204564
0.73561441906004 InChI=1S/C15H22O2/c1-6-13-9(4)15-12(10(5)16-13)7-11(8(2)3)14(15)17-15/h6,8,10-14H,1,4,7H2,2-3,5H3 696.0;1244.0;348.0;1244.0;1044.0;1504.0;1044.0;1416.0;1256.0;1056.0;696.0;1044.0;1416.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]2[C]1O2;93.037:[C](=[C])[C]([C]=[C])O[C];95.0482:[C](=[C])[C]([C]=[C])O[C];95.0864:[C]([C])([C])[C]([C][C])[C];107.0502:[C](=[C])C12[C][C][C][C]1O2;111.0452:[C](=[C])[C](C(=[C])[C][O])[O];123.0439:[C]([C])([C]1[C][C][C]2[C]1O2)[O];125.0601:[C]([C])([C]1[C][C][C]2[C]1O2)[O];125.0955:[C]([C])([C])[C]1[C][C][C]2[C]1O2;135.0786:[C]([C])[C]1[C][C]C2([C]=[C])[C]1O2;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C][O];161.0962:[C]([C])[C]1[C][C]([C][C])C2([C]=[C])[C]1O2;179.1064:[C](=[C])[C]1C(=[C])C2([C]([C])[C]([C])O1)[C]O2;180.1092:[C](=[C])[C]1C(=[C])C2([C]([C])[C]([C])O1)[C]O2;181.1119:[C]([C])([C])[C]1[C][C]([C]([C])O[C])[C]2[C]1O2;219.1372:[C](=[C])[C]1C(=[C])C23[C]([C][C]([C][C])[C]2O3)[C]([C])O1 234.161979944 CNP0240614 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;157.121:[C9H16O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ZEPRHZPADLESTJ 240.58140400003947 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0240614 0.7563938578558925
0.7355346836971763 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3 896.0;796.0;348.0;1291.0;796.0;348.0;796.0;1408.0;348.0;796.0;1508.0;796.0;696.0;796.0;896.0 2 57.0694:C(=[C])([C])[C];79.0206:[C]1[C][C]=[C]C1=O;91.0535:[C]1[C]C([C])=C([C])[C]1;93.037:[C]1[C][C]=C([C])C1=O;95.0482:[C]1[C]C([C])=[C]C1=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C(=[C])([C])[C][C][C][C]=O;125.0955:[C]([C]C([C])=O)[C]C(=[C])[C];135.0786:[C]1[C]C([C])=C([C][C][C])C1=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]1[C]C([C])=C([C][C]([C])[C]=[C])C1=O;179.1064:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;180.1092:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;181.1119:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;219.1372:[C]([C]C([C])=O)[C]([C]C1=C([C])[C][C]C1=O)[C]=[C] 234.161979944 CNP0329459 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VALJTPGALJMVTL 240.5553266896318 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0329459 0.753504309569294
0.7353292759005289 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3 1060.0;1044.0;348.0;1703.0;796.0;696.0;796.0;960.0;1392.0;1044.0;1144.0;1044.0;1056.0;1656.0;2120.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]1([C])[C][C][C]=C1[C];93.037:[C]1([C])[C]C([C]=[C]1)=O;95.0482:[C]1([C])[C]C([C]=[C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:[C]1([C])[C]C([C]=C1[C])=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];123.0439:[C]1[C]C(C(=[C]1)[C]([C])[O])=O;125.0601:[C]1[C]C(C(=[C]1)[C]([C])[O])=O;125.0955:[C]([C]C(=[C])[C][C])[C]([C])[O];135.0786:[C]1([C])[C]C(C(=[C]1)[C]([C])[C])=O;141.0915:[C]([C])[C]C([C]C([C])([C])[O])=O;157.121:[C]([C])C([C])([C]C([C][C][C])=O)[O];159.0807:[C]([C])C([C])=[C]C=1[C]([C])[C]C([C]1)=O;161.0962:[C]([C])([C])[C]=[C]C=1[C]([C])[C]C([C]1)=O;179.1064:[C]1[C][C]=[C]C=2[C][C]C(C2C1([C])[O])=O;180.1092:[C]([C])C([C])(C1=C([C])[C]([C])[C]C1=O)[O];181.1119:[C]([C])C([C])(C1=C([C])[C]([C])[C]C1=O)[O];219.1372:[C]1[C]C(=[C]C=2[C]([C])[C]C(C2C1([C])[O])=O)[C][C] 234.161979944 CNP0119861 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FTRAYGSWEQETHN 240.48814843043843 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0119861 0.7677159048885683
0.7346188307383956 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3 696.0;1244.0;348.0;1244.0;1044.0;796.0;1091.0;896.0;348.0;448.0;1592.0;1408.0;1244.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C([C]=[C])=O;93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1([C])[C]C([C]=[C][C]1)=O;111.0452:[C]1[C]C([C]=[C]C1=O)=O;123.0439:[C]1([C])[C]C([C]=[C]C1=O)=O;125.0601:[C]1([C])[C]C([C]=[C]C1=O)=O;125.0955:[C]([C])[C]C(C(=[C])[C][C])=O;135.0786:[C]1[C][C]C([C])([C][C]=O)[C]1[C];161.0962:[C]1[C][C]C([C])(C(=[C])C([C])=O)[C]1[C];179.1064:[C]([C])[C]([C])C1=[C]C([C]([C])[C]C1=O)=O;180.1092:[C]([C])[C]([C])C1=[C]C([C]([C])[C]C1=O)=O;181.1119:C(=[C][C]=O)([C]=O)C([C])([C])C([C])([C])[C];219.1372:[C]1[C][C]C([C])(C2=[C]C([C][C]C2=O)=O)C1([C])[C] 234.161979944 CNP0152704 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VMJFMEPSANWZNT 240.25579858771857 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0152704 0.7519107790626649
0.7345196251839293 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;1672.0;1244.0;1256.0;1572.0;696.0;1572.0;1256.0;2120.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c][c])[c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c]c([c][c])[O];95.0482:[C]([C])([C])[c]c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:c([C])([c][c][O])c([c])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0955:[C]([C])([C])[C][c]c([c][C])[O];135.0786:[C]([C])c1[c][c]c([C])c([c]1)[O];141.0915:[C]([C])[c]c([c]c([C])[c][O])[O];159.0807:[C]([C])([C])[C]c1[c][c][c]c([C])c1[O];161.0962:[C]([C])([C])[C]c1[c][c][c]c([C])c1[O];179.1064:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])[O];180.1092:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])[O];181.1119:[C]1[C][C]([C])c([c][O])c([C]1[C][C])[c][O];219.1372:[C]1[C][C]([C])c2c([c]c([C])c(c2[C]1[C][C])[O])[O] 234.161979944 CNP0194212 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWBUVZSVRZNNSN 240.2233535853373 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0194212 0.8405780061050171
0.7342312488172195 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3 696.0;348.0;1504.0;1392.0;1504.0;1592.0;1392.0;1404.0;1504.0;1392.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C(=[C])([C][C][O])[C][C];95.0864:[C]([C][C][C])[C][C]=[C];111.0452:C(=[C])([C][C]([O])[O])[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]C(=[C])[C])[O];141.0915:[C]1[C][C]([C])[C]([C]1)O[C]([C])[O];157.121:[C]1[C][C]([C])C([C])([C]1)O[C]([C])[O];159.0807:C([C])([C])=C1[C][C]2[C]C(=[C])[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]C(=[C])[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]C(=[C])[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])[C]1C(=[C])[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])[C]1C(=[C])[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]C(=[C])[C]12)([O])O3 234.161979944 CNP0163963 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DEBDFZGNZTYPMF 240.12904060099947 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0163963 0.7636390422947166
0.7341412133776593 InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3 696.0;1256.0;348.0;808.0;1044.0;1516.0;808.0;796.0;696.0;1156.0;1256.0;1144.0;1516.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:C([C])([C])=C([C])C(=O)[O];123.0439:C([C])([C])=C1[C][C]OC1=O;125.0601:C([C])([C])=C1[C][C]OC1=O;125.0955:[C]1[C][C]([C])[C]([C]1[C]=[C])[O];135.0786:[C]1[C][C]([C])C([C])([C]1[C]=[C])[O];141.0915:[C]1[C][C]([C])C([C])([C]1)O[C]=O;161.0962:C([C])([C])=C([C][C][C]C(=[C])[C])[C]=O;179.1064:C([C])([C])=C1[C][C]([C]C(=[C])[C])OC1=O;180.1092:[C]1[C][C]([C])C([C])([C]1C(=[C])[C])O[C]=O;181.1119:[C]1[C][C]([C])C([C])([C]1C(=[C])[C])O[C]=O;219.1372:[C]1[C][C]([C])C2([C]C(=[C][C])C(=O)O2)[C]1C(=[C])[C] 234.161979944 CNP0243172 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KHOTZHZBHNDKOB 240.09959466859533 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0243172 0.7800768476291378
0.7338644618266063 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,7,9,11,14,16-17H,1,6,8H2,2-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1572.0;348.0;1572.0;1772.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[C][C][C]([C])c([c])[c];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C]([C])[c])[C]([C]=[C])[O];135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C][C]([C])[c][c][c][O])[C][O];161.0962:[c]([c])c([c])[C]([C])[C][C][C]([C]=[C])[O];179.1064:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];180.1092:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];181.1119:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];219.1372:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C]([C]=[C])[O])[O] 234.161979944 CNP0204779 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CDFYSXHPCPFPAR 240.00908355980468 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0204779 0.8489508767702207
0.7338519689475181 InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3 696.0;1504.0;348.0;1504.0;1404.0;1392.0;1504.0;1392.0;1392.0;1392.0;1404.0;1416.0;1392.0;1256.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]([C])[C]=O;93.037:C(=[C])([C][C]=O)[C][C];95.0482:C(=[C])([C][C]=O)[C][C];95.0864:[C]([C])C([C])([C]=[C])[C];107.0502:C(=[C])([C][C]=O)[C]([C])[C];111.0452:[C](=[C])[C]([C])C(=O)O[C];123.0439:[C](=[C])[C]1[C][C][C]OC1=O;125.0601:C(=[C])([C]C(=O)O[C])[C][C];125.0955:[C]([C])([C])[C]([C])[C][C][C]=O;135.0786:C1(=[C])[C]([C][C]([C])[C]1[C])[C]=O;141.0915:[C]([C])([C])[C][C][C]C(=O)O[C];159.0807:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2[C]=O;161.0962:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2[C]=O;179.1064:[C]([C])C1([C])C(=[C])[C]2[C][C]1[C]OC2=O;180.1092:[C]([C])C1([C])C(=[C])[C]2[C][C]1[C]OC2=O;181.1119:[C]([C])([C])[C]([C])[C][C]([C]=[C])C(=O)O[C];219.1372:[C]1[C][C]([C][C])[C]2[C]3[C]OC([C]2C(=[C])C13[C])=O 234.161979944 CNP0109190 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YRJUYCPYOZTNDX 240.00499778563665 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0109190 0.7658301553981305
0.7329196233701829 InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 696.0;2120.0;348.0;1256.0;1144.0;1572.0;1244.0;696.0;1056.0;1572.0;696.0;2120.0;796.0;696.0;696.0;796.0;1672.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c][c])[c][O];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c][c]c1[O];117.0714:[C]([C])c1[c][c]c([C])[c][c]1;125.0955:[C]([C])[C]([C]([C])[C][O])[c][c];135.0786:[C]([C])c1[c]c(c([C])[c][c]1)[O];141.0915:[C]([C])([C][O])[C][c][c][c][c][O];159.0807:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];161.0962:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];179.1064:c1([C])[c]c([C][C]([C])[C][O])[c][c]c1[O];180.1092:c1([C])[c]c([C][C]([C])[C][O])[c][c]c1[O];181.1119:[C]1[C][C]c([c][c][O])[c][C]1[C]([C])[C][O];219.1372:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1[C]([C])[C][O])[O] 234.161979944 CNP0280431 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JZRBLGYAAXGCNI 239.7000758017865 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0280431 0.8537505377698505
0.7327716635358946 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)8-13(16)14(17)10(3)12(15)7-11/h11,13,16H,1,5-8H2,2-4H3 1144.0;1520.0;348.0;1856.0;796.0;1492.0;1392.0;1044.0;1144.0;1392.0;1056.0;1592.0;1856.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C([C][C])=O;95.0482:[C]([C]C([C])([C])[C])[O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C][C])C([C][O])=O;123.0439:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0601:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0955:[C]([C])=[C]C([C])([C])[C][C][O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C][C]([C])[C])C([C][O])=O;157.121:[C]([C])[C]([C])[C][C](C([C][C])=O)[O];161.0962:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;179.1064:[C]1[C][C][C]C2=[C]C([C]([C]C12[C])[O])=O;180.1092:[C]([C])C1([C])[C][C](C(C([C])=C1[C])=O)[O];181.1119:[C]([C])C1([C])[C][C](C(C([C])=C1[C])=O)[O];219.1372:[C]1[C][C]([C]C2=C([C])C([C]([C]C12[C])[O])=O)[C]=[C] 234.161979944 CNP0182823 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JQVYRXJDFBMIFN 239.6516857978029 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0182823 0.7661518409519501
0.7326804164380447 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1144.0;1056.0;348.0;1592.0;1392.0;796.0;1392.0;1044.0;1044.0;1044.0;1056.0;1392.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C][C][C]([C])C(=[C])[C];111.0452:C([C])(=[C]C([C][O])=O)[C];123.0439:[C]1=[C]C([C]([C]([C])[C]1)[O])=O;125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;141.0915:[C]([C])C([C])([C][C])[C]([C]=O)[O];161.0962:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1)=O;179.1064:[C]1[C][C][C][C]2[C]=[C]C([C](C12[C])[O])=O;180.1092:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1[O])=O;181.1119:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1[O])=O;219.1372:[C]1[C][C]([C][C]2C([C])=[C]C([C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0118687 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JXSRBWGQUICCKU 239.62184359468284 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0118687 0.7654205674436112
0.7323253646449598 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)14-13(17)7-12(10(4)16)15(11)14/h8,11-12,15H,5-7H2,1-4H3 696.0;1408.0;348.0;1244.0;1592.0;1044.0;1144.0;1044.0;1044.0;960.0;1060.0;1392.0;1044.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C][C]1)=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:C([C])([C])=[C]C([C])=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=C1C([C][C][C]1)=O;111.0452:C([C])([C]([C][C]=O)[C])=O;123.0439:C([C])([C]1[C]C([C][C]1)=O)=O;125.0601:C([C])([C]1[C]C([C][C]1)=O)=O;125.0955:[C]([C])([C])[C][C][C]C([C])=O;135.0786:[C]1[C]C([C])=C(C([C])=O)[C][C]1;161.0962:[C]1[C]C([C])=C(C([C])=O)[C][C]1[C][C];179.1064:[C][C]C([C])=C1C([C][C](C([C])=O)[C]1)=O;180.1092:[C][C]C([C])=C1C([C][C](C([C])=O)[C]1)=O;181.1119:[C]([C])([C])[C][C]1[C]([C]C([C]1)=O)C([C])=O;219.1372:[C]1[C]C([C])=C2C([C][C](C([C])=O)[C]2[C]1[C][C])=O 234.161979944 CNP0245728 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XTEXPKPDBRKBPS 239.5057245292324 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0245728 0.7502466219278578
0.7320581763603867 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)8-12-14(13(17)7-10)15(12,2)3/h5,8-9,12-14,17H,4,6-7H2,1-3H3 1144.0;1492.0;348.0;1244.0;1408.0;960.0;1056.0;1044.0;1392.0;1492.0;1392.0;960.0;796.0;1508.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];111.0452:[C](=[C][C][C][C][O])[C]=O;123.0439:C([C])(=[C][C][C][C][O])[C]=O;125.0601:C([C])(=[C][C][C][C][O])[C]=O;125.0955:[C]1([C])[C]([C]([C])[O])C1([C])[C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=[C][C][C][O];161.0962:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C]([C][C]1)[O])C2([C])[C])[C]=O 234.161979944 CNP0393724 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PLUFCJQVHZZPNY 239.4183410699508 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0393724 0.7604152271255104
0.7317995049081351 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-14H,1,4,7H2,2-3,5H3 696.0;1244.0;348.0;1244.0;1044.0;1492.0;1044.0;1056.0;1056.0;696.0;796.0;1156.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;93.037:[C](=[C])[C]([C]=[C])O[C];95.0482:[C](=[C])[C]([C]=[C])O[C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C](=[C])[C]1[C][C][C]C1=O;123.0439:[C](=[C])[C](C(=[C])[C][C]=O)[O];125.0601:[C]([C])([C]1[C][C]C([C]1)=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])[C]1C(=[C])[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])[C]1C(=[C])[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])[C]1C(=[C])[C]([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])[C]1C(=[C])[C]([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])([C])[C]1[C][C]([C]([C])O[C])[C]C1=O;219.1372:[C](=[C])[C]1C(=[C])[C]2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0242548 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA OINXAOWZYHLIMO 239.3337430257241 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0242548 0.7608091439733288
0.7316636365337332 InChI=1S/C15H22O2/c1-9-5-6-10-13(2,3)12(17)14(4)11(16)7-8-15(9,10)14/h7-10,12,17H,5-6H2,1-4H3 696.0;348.0;1492.0;1392.0;1392.0;1492.0;1392.0;1656.0;1756.0;1492.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C](=[C][C]=O)[C][C][C];95.0864:[C][C][C]([C])[C][C]=[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];111.0452:[C]=[C]C([C]([C])[C][O])=O;123.0439:C([C])(C([C])([C][O])[C][C])=O;125.0601:C([C])(C([C])([C][O])[C][C])=O;125.0955:[C]([C])C([C])([C])[C]([C][C])[O];135.0786:[C](=[C][C]=O)[C]([C]([C])[C])[C][C];141.0915:C([C])([C])([C])[C]([C]([C])[C]=O)[O];159.0807:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;161.0962:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;179.1064:[C]1=[C]C(C2([C])[C](C([C])([C])[C][C]12)[O])=O;180.1092:[C]1=[C]C(C2([C])[C](C([C])([C])[C][C]12)[O])=O;181.1119:[C]=[C]C([C]([C])[C](C([C])([C])[C][C])[O])=O;219.1372:[C]1[C][C]C23[C]=[C]C(C3([C])[C](C([C])([C])[C]12)[O])=O 234.161979944 CNP0168227 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RPAMEABXKIBXSD 239.28930751246352 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0168227 0.7592931037302048
0.731063553407591 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17) 696.0;348.0;1144.0;796.0;1044.0;1508.0;1044.0;1144.0;1639.0;1056.0;1060.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]([C]=[C][C]([C])[C])=[C];95.0864:[C]1[C][C]([C])[C]([C])[C]1;111.0452:[C]([C])[C]C(=[C])C([O])=O;117.0714:[C]1[C][C]([C])[C][C]1[C]=[C][C];123.0439:[C]([C]=[C][C][C])=[C]C([O])=O;125.0601:[C]([C]=[C][C][C])=[C]C([O])=O;125.0955:[C]([C]=[C][C]([C])[C])=[C][C][O];135.0786:[C]1[C][C]([C])[C][C]1C(=[C])[C]=O;141.0915:[C]1[C][C]([C])[C][C]1[C]C([O])=O;159.0807:[C]=1[C]=C([C][C][C]C1[C]=O)[C]([C])[C];161.0962:[C]=1[C]=C([C][C][C]C1[C]=O)[C]([C])[C];179.1064:[C]=1[C]=C([C][C][C]C1C([O])=O)[C]([C])[C];180.1092:[C]=1[C]=C([C][C][C]C1C([O])=O)[C]([C])[C];181.1119:[C]1[C][C]([C])[C]([C])[C]1C(=[C][C])C([O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)C([O])=O)[C][C] 234.161979944 CNP0232954 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BYNOGUXCVFZVPZ 239.0930513798166 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0232954 0.7626834300535448
0.7308654328176395 InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h8-9,11,14H,4-7H2,1-3H3,(H,16,17) 696.0;348.0;1060.0;1044.0;1144.0;1044.0;1144.0;1420.0;1256.0;960.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]1[C]C([C])=[C][C][C]1;111.0452:[C]([C])[C]=C([C])C(=O)[O];117.0714:[C]1[C]C([C])=[C][C]C1=[C][C];123.0439:[C]1[C][C][C][C]=C1C(=O)[O];125.0601:[C]1[C][C][C][C]=C1C(=O)[O];125.0955:[C]([C][C][C]([C])[C])[C][C]=O;135.0786:[C]1[C]C([C])=[C][C]C1=[C][C]=O;141.0915:[C]([C][C][C]([C])[C])[C]C(=O)[O];159.0807:[C]1[C]C([C])=[C][C]C1=C([C][C])[C]=O;161.0962:[C]1[C]C([C])=[C][C]C1=C([C][C])[C]=O;179.1064:[C]1[C]C([C])=[C][C]C1=C([C][C])C(=O)[O];180.1092:[C]1[C][C]([C]([C])[C])[C]C([C])=C1C(=O)[O];181.1119:[C]1[C][C]([C]([C])[C])[C]C([C])=C1C(=O)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)C(=O)[O])[C][C] 234.161979944 CNP0128446 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H9+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUXWMRTVDHMJSZ 239.02825638877664 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0128446 0.769491006600112
0.7304167563093976 InChI=1S/C15H22O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h7,9,12,17H,5-6,8H2,1-4H3 696.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;796.0;696.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C][C])C(=[C])C([C])([C])[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;161.0962:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;179.1064:C1([C])=C([C]=[C]C([C])([C])[O])[C][C]C1=O;180.1092:C1([C])=C([C]=[C]C([C])([C])[O])[C][C]C1=O;181.1119:C([C])(=[C][C]=C([C])C([C])([C])[O])C([C])=O;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]=C1C([C])([C])[O])=O 234.161979944 CNP0174503 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GPHOOPDBTHHJLD 238.88151752464103 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0174503 0.7649476606984055
0.7304167563093976 InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3 696.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;796.0;696.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C][C])C(=[C])[C]([C])[C][O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;161.0962:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;179.1064:[C]([C])([C][O])[C]=[C]C1=C([C])C([C][C]1)=O;180.1092:[C]([C])([C][O])[C]=[C]C1=C([C])C([C][C]1)=O;181.1119:[C]([C])([C][O])C([C])=[C][C]=C([C])C([C])=O;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]=C1[C]([C])[C][O])=O 234.161979944 CNP0396635 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WBGVSMJTALQZER 238.88151752464103 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0396635 0.7623518765058126
0.7303428696897204 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1604.0;1504.0;1604.0;1256.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C][C]=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C]([C][C]1[C])[C]=O;111.0452:C1(=[C])[C]OC([C]1[C])=O;123.0439:C1(=[C])[C]OC(C1([C])[C])=O;125.0601:C1(=[C])[C]OC(C1([C])[C])=O;125.0955:[C]1([C])[C][C]([C][C]1[C])[C]=O;135.0786:[C]([C])[C]1[C][C]([C][C]1[C])[C]=O;141.0915:[C]1([C])[C][C]([C][C]1[C])C(=O)[O];161.0962:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)[C]=O;179.1064:C1(=[C])[C]OC(C21[C][C]([C])[C]([C])[C]2)=O;180.1092:C1(=[C])[C]OC(C21[C][C]([C])[C]([C])[C]2)=O;181.1119:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)C(=O)[O];219.1372:[C]1[C][C][C]2[C]C3([C]C2([C])[C]1)C(=[C])[C]OC3=O 234.161979944 CNP0285762 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVXAYHNZXBOVPV 238.857353035422 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0285762 0.7668659486130537
0.7303428696897204 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15-14(17-15,9-13(10,12)3)11(2)8-16-15/h10,12H,2,4-9H2,1,3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1604.0;1504.0;1604.0;1256.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C]1[C]O1;93.037:C(=[C])([C])[C]1[C]([C])O1;95.0482:C(=[C])([C])[C]1[C]([C])O1;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C]2[C]([C][C]1[C])O2;111.0452:C1(=[C])[C]OC2([C])[C]1O2;123.0439:C1(=[C])[C]OC2([C])C1([C])O2;125.0601:C1(=[C])[C]OC2([C])C1([C])O2;125.0955:[C]1([C])[C][C]2[C]([C][C]1[C])O2;135.0786:[C]([C])[C]1[C][C]2[C]([C][C]1[C])O2;141.0915:[C]1([C])[C]C2([C]([C][C]1[C])O2)[O];161.0962:[C]1[C][C][C]2[C][C]3[C]([C]C2([C])[C]1)O3;179.1064:C1(=[C])[C]OC23[C][C]([C])[C]([C])[C]C12O3;180.1092:C1(=[C])[C]OC23[C][C]([C])[C]([C])[C]C12O3;181.1119:[C]1[C][C][C]2[C]C3([C]([C]C2([C])[C]1)O3)[O];219.1372:[C]1[C][C][C]2[C]C34C([C]C2([C])[C]1)(C(=[C])[C]O3)O4 234.161979944 CNP0426482 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WZTPTEHUFLYRGT 238.857353035422 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0426482 0.7533859612382265
0.7302878153364215 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-12,14H,1,7H2,2-5H3 696.0;1244.0;348.0;1244.0;1044.0;1492.0;1056.0;1056.0;1056.0;696.0;796.0;1156.0;1244.0;696.0;796.0;1156.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;93.037:[C](=[C])C(=[C])O[C][C];95.0482:[C](=[C])C(=[C])O[C][C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C](=[C])[C]=C([C])[C][C]=O;123.0439:[C](=[C])C(=C([C])[C][C]=O)[O];125.0601:[C]([C])([C]1[C][C]C([C]1)=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])C1=C([C])[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])C1=C([C])[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])C1=C([C])[C]([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])C1=C([C])[C]([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])([C])[C]1[C][C][C](C([C])=[C][O])C1=O;219.1372:[C](=[C])C1=C([C])[C]2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0297640 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IUUUJUZBSOKEIH 238.83934760585208 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0297640 0.7711950764821072
0.7291086083512686 InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3 696.0;2120.0;348.0;1784.0;1772.0;1572.0;1224.0;1672.0;1772.0;1572.0;1324.0;1144.0;1224.0;1156.0;1044.0;696.0;796.0;2184.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])c([C])[c][O];91.0535:[C][C]c([c][C])[c][C];93.037:[c]([C])[c]c([C])[c][O];95.0482:[c]([C])[c]c([C])[c][O];95.0864:[c]1[C]C([C])([C])[C][c]1;107.0502:[c]1[C][C]([C])[C]c1[c][O];123.0439:[C]([C]c([c])c([C])[c][O])[O];125.0601:[C]([C]c([c])c([C])[c][O])[O];125.0955:[c]1[C]C([C])([C])[C]c1[c][O];135.0786:c1([C])c([C])c([C])c([c][c]1)[O];141.0915:[C]([C]c([c][C])c([C])[c][O])[O];159.0807:[C][C]c1c([C])[c]c([C])c(c1[C])[O];161.0962:c1([C])c([C])c([C])c(c([C])c1[C])[O];179.1064:[C]([C]c1c([C])[c]c([C])c(c1[C])[O])[O];180.1092:[C]([C]c1c([C])[c]c([C])c(c1[C])[O])[O];181.1119:[C]([C][c]c([C])c([c][C][C]([C])[C])[O])[O];219.1372:[C]([C]c1[c]c2[C]C([C])([C])[C]c2c(c1[C])[O])[O] 234.161979944 CNP0298620 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GCMUHPCLXBXQDH 238.45369003206875 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0298620 0.8346764688137525
0.7278835889482794 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h8-9,12-13H,5-7H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1044.0;1492.0;1244.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1([C]=O)[C][C]1[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]1([C]C1([C])[C])[C][C];107.0502:[C]1[C][C][C]([C])[C]C1=O;111.0452:[C]([C])C([C][C][C]=O)=O;123.0439:[C]([C])C([C][C]C([C])=O)=O;125.0601:[C]([C])C([C][C]C([C])=O)=O;125.0955:[C]1[C][C]([C])[C]([C])[C]C1=O;135.0786:[C]1[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C][C][C])C([C][C][C]=O)=O;161.0962:[C]1[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;179.1064:[C]1([C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C]=O;180.1092:[C]1([C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C]=O;181.1119:[C]([C])([C])C([C])([C]([C][C]=O)C([C])=O)[C];219.1372:[C]1[C][C]C2([C])[C]([C]C([C]3[C]2C3([C])[C])=O)C1=O 234.161979944 CNP0125667 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OAZXHCVVSKAMMX 238.0530495874796 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0125667 0.7389596751064396
0.727872537730578 InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8,10,12-14H,1,4-7H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1044.0;1056.0;1044.0;796.0;696.0;1056.0;1308.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C(=[C])[C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:[C]1[C]C(=[C][C][C]1)[C]=O;111.0452:[C][C]C(=[C][C])C(=O)[O];123.0439:[C]1[C]C(=[C][C][C]1)C(=O)[O];125.0601:[C]1[C]C(=[C][C][C]1)C(=O)[O];135.0786:[C]1[C]C(=[C][C][C]1[C][C])[C]=O;141.0915:[C]([C][C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;161.0962:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)C(=O)[O];180.1092:[C][C][C]([C])[C]1[C][C]C(=[C][C]1)C(=O)[O];181.1119:[C][C][C]([C])[C]1[C][C]C(=[C][C]1)C(=O)[O];219.1372:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1[C]=[C])C(=O)[O] 234.161979944 CNP0199356 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JYYWWQXMXXNJSB 238.0494353061365 57.0694_99.9;79.0206_12.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0199356 0.7661751515945434
0.7274751156076192 InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3 696.0;1044.0;348.0;1539.0;796.0;696.0;1404.0;796.0;696.0;796.0;1504.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C])=C([C])[C][C]=[C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C](=[C])C([C])([C])[C][C];107.0502:[C]([C])=C([C])C([C]=[C])=O;125.0955:[C]([C][C]C1([C])[C]O1)=[C][C];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C](=[C][C]=O)C([C])([C])[C][C][O];161.0962:[C]([C][C])=[C]C([C]=[C]C([C])([C])[C])=O;179.1064:[C]([C][C]C1([C])[C]O1)=C([C])C([C]=[C])=O;180.1092:[C](=[C][C]=O)C([C])([C])[C][C]1C([C])([C])O1;181.1119:[C](=[C][C]=O)C([C])([C])[C][C]1C([C])([C])O1;219.1372:[C]=1[C][C]C2([C])[C]([C]C([C])([C])[C]=[C]C([C]1)=O)O2 234.161979944 CNP0368032 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UXYYOHOTPOQJPD 237.91945909870395 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0368032 0.763270234007036
0.7271042580892769 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3 348.0;1572.0;348.0;1784.0;1672.0;1224.0;1672.0;1772.0;896.0;1572.0;1324.0;1324.0;1324.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[C]=O;91.0535:c([c])([c])C([C])([C])[C];95.0482:c([c])([c][O])[C]([C])[C];95.0864:c([c])([c])C([C])([C])[C];107.0502:[c]([c][c][C]([C])[C])[C]=O;111.0452:c([c])([C]=O)c([c][c])[O];123.0439:c1([c][c][c][c]c1[O])[C]=O;125.0601:[c]([C]=O)c([c][C]([C])[C])[O];125.0955:[c]([c][c]C([C])([C])[C])[C]=O;135.0786:[c]([c]c([c])C([C])([C])[C])[C]=O;141.0915:[c]([C]=O)c([c]C([C])([C])[C])[O];157.0608:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;159.0807:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;161.0962:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;179.1064:c1([c][c][c]c(c1[O])C([C])([C])[C])[C]=O;219.1372:c1([c]c([c]c(c1[O])C([C])([C])[C])[C]([C])[C])[C]=O 234.161979944 CNP0103077 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H4O2+2H]+H+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RRIQVLZDOZPJTH 237.7981707985633 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 17 35 957 957_CNP0103077 0.8262085564548886
0.7266359610286725 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9,12-14H,1,4-8H2,2-3H3 1060.0;348.0;1244.0;1880.0;1504.0;796.0;1868.0;796.0;1044.0;796.0;1404.0;1504.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C][C]=[C])[C]=[C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:C([C])([C])=[C][C]([C])[O];95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C]([C][C]=[C])[C][C]([C])[O];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]=[C][C]1[C][C]([C])C(=O)O1;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:[C]([C][C]=[C])[C][C]([C]=[C][C])[O];141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]1[C][C][C]=[C][C]([C][C][C]C1=[C])[O];179.1064:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C][C]=[C][C]2[C]([C][C]C1=[C])[C]([C])C(=O)O2 234.161979944 CNP0075362 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UZVSMYIAXFVOFU 237.64501506723155 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0075362 0.7808168450267932
0.7265765705946678 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3 1060.0;348.0;1244.0;1880.0;1504.0;796.0;1880.0;796.0;1044.0;796.0;1404.0;1516.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]C([C])=[C])=[C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:C([C])([C])=[C][C]([C])[O];95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]=[C][C]1[C][C]([C])C(=O)O1;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]=1[C][C]C([C])=[C][C]([C][C][C][C]1)[O];179.1064:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2 234.161979944 CNP0323063 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVDMFKGCVWVONO 237.62559153008112 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0323063 0.7819991964833384
0.7263488393671956 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h7,9,14,17H,5-6,8H2,1-4H3 1060.0;1420.0;348.0;1408.0;1756.0;1656.0;796.0;1492.0;1392.0;1244.0;1044.0;1144.0;1392.0;1056.0;1592.0;2120.0;1244.0;1044.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C([C][C])=O;91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C])C([C][C][O])=O;117.0714:[C]1[C][C]=[C]C(=[C][C])[C]1[C];123.0439:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0601:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0955:[C]([C])=[C]C([C])([C])[C]([C])[O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C]C([C])([C])[C][O])[C]=O;157.121:[C]([C])[C]([C])[C]([C]C([C][C])=O)[O];159.0807:[C]1[C][C]=[C]C(=C([C])C([C])=O)[C]1[C];161.0962:[C]1[C][C]=[C]C(=C([C])C([C])=O)[C]1[C];179.1064:[C]1[C][C]=[C]C2=[C]C([C][C](C12[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;219.1372:[C]1[C]C(=[C]C2=C([C])C([C][C](C12[C])[O])=O)[C][C] 234.161979944 CNP0103296 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VYOQFQGGSXEVCX 237.5511124320369 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0103296 0.7649397797727003
0.7256102285036078 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1504.0;1504.0;1756.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])(=[C][C][C][C])[C]=O;111.0452:C1([C])=[C][C]([C])OC1=O;123.0439:C1([C])=C([C])[C]([C])OC1=O;125.0601:C1([C])=C([C])[C]([C])OC1=O;125.0955:[C]([C][C][C][C][C][O])[C][C];135.0786:[C]([C])[C]([C])[C][C]=C([C])[C]=O;141.0915:[C]([C])[C][C][C]OC([C][C])=O;161.0962:C([C])(=C1[C][C]([C])[C]([C])[C][C]1)[C]=O;179.1064:C1([C])=C2[C][C]([C])[C]([C])[C][C]2OC1=O;180.1092:C1([C])=C2[C][C]([C])[C]([C])[C][C]2OC1=O;181.1119:[C]([C])[C]([C][C]O[C]=O)[C]([C])[C]([C])[C];219.1372:[C]1[C][C][C]2[C][C]3C([C]C2([C])[C]1)=C([C])C(=O)O3 234.161979944 CNP0256309 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA AEQDXSFIHGWHDV 237.30955104611587 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0256309 0.7767299103391012
0.7254574373445049 InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3 1060.0;348.0;1256.0;1256.0;1056.0;1156.0;1256.0;1056.0;1492.0;808.0;708.0;1504.0;1492.0;1868.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C]1[C][C]C2([C]O2)[C]1;95.0482:[C]1[C][C]C2([C]O2)[C]1;95.0864:[C]1[C][C]=[C][C][C]1[C];107.0502:[C]1[C][C]=[C][C]([C]1[C])[O];111.0452:[C]1[C][C](C2([C]O2)[C]1)[O];123.0439:[C]([C])=[C][C]O[C][C]1[C]O1;125.0601:[C]1[C][C](C2([C]O2)[C]1[C])[O];125.0955:[C]1[C]C([C])=[C][C]([C]1[C])[O];135.0786:[C]1[C][C]2[C]C1([C])[C]([C])[C]O2;141.0915:[C]1[C][C](C2([C]O2)[C]1[C])O[C];161.0962:[C]1[C][C]2[C]C1([C])C([C])([C])[C]([C])O2;179.1064:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;180.1092:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;181.1119:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;219.1372:[C]1[C][C]=[C][C]2C1([C])C3([C])[C][C][C](C43[C]O4)O2 234.161979944 CNP0286065 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LZAJKCZTKKKZNT 237.25958096583557 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0286065 0.7590353010310924
0.7249002749530385 InChI=1S/C15H22O2/c1-10-5-7-14(3)11(2)12(6-8-16)13(17)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1539.0;696.0;796.0;696.0;1392.0;1244.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;93.037:[C]([C])C(=[C])C([C])=O;95.0482:[C]([C])C(=[C])C([C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C][C]=C([C][C])C([C])=O;111.0452:[C]([C]=C([C][C])[C]=O)=O;123.0439:[C]([C]=C([C][C])C([C])=O)=O;125.0601:[C]([C]=C([C][C])C([C])=O)=O;125.0955:[C]([C])[C]([C])[C]([C])[C][C]=O;135.0786:[C]1[C][C]C([C])([C][C]=O)[C]1[C];161.0962:[C]1([C])C(=[C])C([C][C]([C])C1([C])[C])=O;179.1064:[C]([C]=C1[C]([C])[C]([C])[C]([C])[C]C1=O)=O;180.1092:[C]([C]=C1[C]([C])[C]([C])[C]([C])[C]C1=O)=O;181.1119:[C]([C])[C]([C])[C]([C])C(=[C][C]=O)C([C])=O;219.1372:[C]1[C][C]C2([C])[C]C(C(=[C][C]=O)[C]([C])C12[C])=O 234.161979944 CNP0203061 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UTBNMEBYMCRASO 237.07736198409472 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0203061 0.7459986983448164
0.7248454695803765 InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3 696.0;348.0;1492.0;1392.0;696.0;796.0;1244.0;1044.0;1044.0;796.0;696.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];93.037:[C]([C])C(=[C])[C][C]=O;95.0482:[C]([C])C(=[C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C]=[C]1;111.0452:[C]([C])[C]([C]=O)[C][C]=O;123.0439:[C]([C][C])[C]([C]=O)[C][C]=O;125.0601:[C]([C][C])[C]([C]=O)[C][C]=O;125.0955:[C]([C][C]([C])[C][C])[C][C]=O;135.0786:[C]1[C]C([C])([C])[C]=C1[C][C]=O;141.0915:[C]([C][C][C])[C]([C]=O)[C][C]=O;161.0962:[C]1[C][C]([C])[C]([C])C(=[C])[C]([C]=O)[C]1;179.1064:[C]([C]=O)[C]([C]=O)C1=[C]C([C])([C])[C][C]1;180.1092:[C]([C]=O)[C]([C]=O)C1=[C]C([C])([C])[C][C]1;181.1119:[C]1[C][C]([C])[C]([C])[C][C]([C]=O)[C]1[C]=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C]([C]=O)[C]1[C]=O 234.161979944 CNP0183711 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PIDWXMMRRLYHKF 237.05943798320496 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0183711 0.74318360274872
0.7246094378414147 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h7,9-10,13,17H,4-6,8H2,1-3H3 1060.0;1520.0;348.0;1408.0;1492.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1656.0;2120.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C])[C]=O;91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C]=O)=[C][C]([C])[C];95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:[C]=1[C][C]([C][C]([C])[C]1)[O];111.0452:C([C][C]([C])[O])([C]=O)=[C];123.0439:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0601:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C]([C])([C])C([C])=[C][C]=[C][C]=O;141.0915:[C]([C][C]([C][C]([C])[C])[O])[C]=O;157.121:[C]([C])[C]([C])[C][C]([C][C][C]=O)[O];159.0807:[C]1[C]C(=[C]C(=[C][C]=O)[C]1[C])[C][C];161.0962:[C]1[C][C]=[C]C2=[C][C][C]([C]C12[C])[O];179.1064:[C]1[C][C]=[C]C2=C([C][C]([C][C]12)[O])[C]=O;180.1092:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];181.1119:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];219.1372:[C]1[C]C(=[C]C2=C([C][C]([C]C12[C])[O])[C]=O)[C][C] 234.161979944 CNP0147126 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HKIJSJGUDJGJKU 236.9822442174539 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0147126 0.762911135349705
0.7238514963723036 InChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3 1060.0;348.0;1244.0;1504.0;696.0;1868.0;796.0;1044.0;796.0;1404.0;1504.0;696.0;1868.0;1880.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]([C][C][C]=[C])=[C][C];95.0482:[C]([C])C(=[C])[C]([C])[O];95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C][C][C]C(=[C])[C]([C])[O];111.0452:[C]1[C]C([C])([C])C(=O)O1;123.0439:[C](=[C])[C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]OC(C1([C])[C])=O;125.0955:[C]([C])C(=[C])[C]([C][C][C])[O];135.0786:[C]([C]C([C])=[C])[C][C]([C]=[C])[O];141.0915:[C]([C])[C]1[C]OC(C1([C])[C])=O;157.121:[C]([C][C][C])[C]C([C])([C])C(=O)[O];161.0962:[C][C][C]C(=[C])[C][C]C([C])([C])[C]=O;179.1064:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;180.1092:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;181.1119:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;219.1372:[C]=1[C][C]C(=[C])[C]2[C]([C][C][C]1)C([C])([C])C(=O)O2 234.161979944 CNP0202490 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BNBYFIXJHNFSPY 236.73436079094145 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0202490 0.7702414876332817
0.7235751960734327 InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3 1504.0;1256.0;348.0;808.0;1044.0;1604.0;808.0;1244.0;1044.0;1056.0;1256.0;1144.0;1604.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:C([C])([C])=C([C])C(=O)[O];123.0439:[C]1[C][C][C]C1([C])O[C]=O;125.0601:[C]1[C][C][C]C1([C])O[C]=O;125.0955:[C]([C][C]C(=[C])[C])[C]([C])[O];135.0786:[C]1[C][C]([C]=[C])[C]([C])C1([C])[O];141.0915:[C]1[C][C][C]([C])C1([C])O[C]=O;161.0962:C(=[C])([C])[C][C][C]C(=C([C])[C])[C]=O;179.1064:[C]1[C][C][C]2[C]C(=[C][C])C(=O)OC12[C];180.1092:[C]([C])C1([C])[C][C]C(=C([C])[C])C(=O)O1;181.1119:[C]([C])C1([C])[C][C]C(=C([C])[C])C(=O)O1;219.1372:[C]1[C][C]([C]=[C])[C]2[C]C(=C([C])[C])C(=O)OC12[C] 234.161979944 CNP0277725 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZZEKLJSJUUZCFB 236.6439972633845 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0277725 0.773911533941202
0.7222502223787256 InChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3 696.0;348.0;1244.0;1516.0;1144.0;796.0;1492.0;796.0;1504.0;1516.0;1492.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C]1)[C]=[C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C]1)[C]=[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C][C]=[C])[C][C]O[C]=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C]=[C])[C][C]([C])[C]=O;135.0786:[C]([C][C]=[C])[C]([C]([C])[C]=O)[C];141.0915:[C]([C])[C]([C]([C])[C])[C]O[C]=O;161.0962:[C]1[C][C]C2([C]1)C(=[C])[C][C][C][C]2[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;180.1092:[C]1[C][C][C]([C]1[C])[C]2[C][C]([C])C(=O)O2;181.1119:[C]1[C][C][C]([C]1[C])[C]2[C][C]([C])C(=O)O2;219.1372:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]3[C]([C])C(=O)O[C]32 234.161979944 CNP0313137 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FWJPCLZINCBAEK 236.2106669432107 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0313137 0.7585784719390488
0.7222007363466473 InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3 696.0;1244.0;348.0;1539.0;1044.0;796.0;1492.0;796.0;796.0;796.0;1592.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[C]1[C]=C([C])C([C][C]1)=O;125.0955:[C]([C])([C])[C]C([C][C][C])=O;135.0786:[C]1[C]=C([C])C([C][C]1[C][C])=O;141.0915:[C]([C])([C][C]=O)[C]([C])[C][C]=O;161.0962:[C]1[C]=C([C])C([C]C1([C]([C])[C])[C])=O;179.1064:[C]1[C]=C([C])C([C][C]1[C]([C])[C][C]=O)=O;180.1092:[C]([C])([C])[C]1C([C][C]([C])[C]1[C][C]=O)=O;181.1119:[C]([C])([C])[C]1C([C][C]([C])[C]1[C][C]=O)=O;219.1372:[C]1[C]=C([C])C([C]C12[C]([C])[C]C([C]2[C][C])=O)=O 234.161979944 CNP0161955 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXHQJMKFQDMBIW 236.19448262331792 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0161955 0.7454237103892672
0.7218934573845973 InChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3 696.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;696.0;1044.0;1144.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C])[C][C]1;93.037:[C]1=[C][C]([C])[C][C]1[O];95.0482:[C]1=[C][C]([C])[C][C]1[O];95.0864:[C]1=[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];125.0955:[C]1[C]C1(C([C])=[C])[C]([C])[O];135.0786:[C]=[C]C1=[C]C([C])([C])[C][C]1[O];141.0915:[C]1=[C][C]([C])[C]C1([C]([C])[O])[O];159.0807:[C]1[C]C12C([C])=[C]C(=[C])[C]([C]2[C])[O];161.0962:[C]1[C]C12C([C])=[C]C(=[C])[C]([C]2[C])[O];179.1064:[C]1[C]C12C([C])=[C]C(=[C])[C](C2([C])[O])[O];180.1092:[C]1[C]C12C([C])=[C]C(=[C])[C](C2([C])[O])[O];181.1119:[C]1[C]C12C([C])=[C][C]C([C])(C2([C])[O])[O];219.1372:[C]1[C]C12[C]=[C]C3=[C]C([C])([C])[C]C3(C2([C])[O])[O] 234.161979944 CNP0269591 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QBVVHCHYSZWSDG 236.09398757836743 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0269591 0.7480875278653023
0.7218498347102321 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,13-14,17H,1,5,7-8H2,2-4H3 1508.0;348.0;1592.0;1244.0;1056.0;1044.0;1044.0;1144.0;796.0;1492.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C](=[C])[C]([C])[C]([C])[O];95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:[C](=[C]C([C])=O)[C][C][O];125.0955:C1(=[C])[C][C]([C][C][C]1[C])[O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]C([C]=[C][C][C][O])=O;159.0807:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;161.0962:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;179.1064:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;180.1092:[C]1([C])[C]C([C]=C([C][C][O])C1([C])[C])=O;181.1119:[C]1([C])[C]C([C]=C([C][C][O])C1([C])[C])=O;219.1372:[C](=[C])[C]1[C]C2([C])[C]([C])[C]C([C]=C2[C][C]1[O])=O 234.161979944 CNP0315946 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZXYZUHNCINYSJG 236.07972085931863 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0315946 0.758774944972801
0.721795594115426 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17) 348.0;348.0;696.0;908.0;348.0;1397.0;796.0;1191.0;708.0;448.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C])C#C[C]C#[C];95.0482:[C]([C])[C][C][C][C]=O;95.0864:[C]([C])[C][C]C#C[C];107.0502:[C]([C])[C][C][C][C][C]=O;117.0714:[C]([C])[C]C#C[C]C#C[C];125.0955:C(#[C])[C][C][C][C][C][C][O];135.0786:C([C])#C[C][C][C][C][C][C]=O;141.0915:C(#[C])[C][C][C][C][C]C(=O)[O];157.0608:C(#[C])[C]C#C[C][C][C][C][C][C]=O;159.0807:C(#[C])[C]C#C[C][C][C][C][C][C]=O;161.0962:C(#[C])[C]C#C[C][C][C][C][C][C]=O;179.1064:C(#[C])[C]C#C[C][C][C][C][C]C(=O)[O];219.1372:[C]([C])[C]C#C[C]C#C[C][C][C][C][C]C(=O)[O] 234.161979944 CNP0165671 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H6]+H+;95.0482:[C6H9O-2H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCIQDJYHPBDJQX 236.06198156803487 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 14 35 957 957_CNP0165671 0.7530362769722487
0.7215248719207334 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3 1144.0;348.0;1408.0;796.0;1592.0;1044.0;1044.0;1144.0;1044.0;1056.0;1392.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])([C][C]([C])[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:C([C])(=[C]C([C])=O)[C][O];123.0439:[C]1=[C]C([C][C]([C])[C]1[O])=O;125.0601:[C]1=[C]C([C][C]([C])[C]1[O])=O;125.0955:[C]1[C][C][C][C](C1([C])[C])[O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;141.0915:[C]([C])C([C])([C][C]=O)[C]([C])[O];161.0962:[C]([C])C1([C])[C]C([C]=C([C])[C]1[C])=O;179.1064:[C]1[C][C][C]C2([C]=[C]C([C]C12[C])=O)[O];180.1092:[C]([C])C1([C])[C]C([C]=C([C])C1([C])[O])=O;181.1119:[C]([C])C1([C])[C]C([C]=C([C])C1([C])[O])=O;219.1372:[C]1[C][C]([C]C2(C([C])=[C]C([C]C12[C])=O)[O])[C]=[C] 234.161979944 CNP0191787 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WDFLKCAWQQMJCA 235.9734423496542 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0191787 0.7590760018697994
0.7213667142999752 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1308.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]=[C][C]=O)[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[C][C][C]=[C]C([C]=C([C])[C])=O;141.0915:[C]([C][C]=[C][C]=O)[C]([C][C])[O];159.0807:[C]([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];180.1092:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]C2=[C]C(C([C]C2([C])[C]([C])[C]1[O])=[C][C])=O 234.161979944 CNP0295018 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TVDMUSYVWJLIDK 235.92171717751316 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0295018 0.758892720844375
0.7213408656825925 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3 1616.0;1244.0;348.0;1244.0;796.0;1404.0;1244.0;1308.0;1408.0;1308.0;696.0;796.0;1504.0;1244.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C][C][C]1[C]([C])O1;111.0452:[C]([C][C]1[C]([C])O1)[C]=O;123.0439:[C]([C][C]1C([C])([C])O1)[C]=O;125.0601:[C]([C][C]1C([C])([C])O1)[C]=O;125.0955:[C]([C][C]C1([C])[C]O1)=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:C([C])([C])=C([C][C][O])C([C])=O;161.0962:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;179.1064:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;180.1092:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;181.1119:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;219.1372:[C]=1[C][C]C2([C])[C]([C]C(=[C][C])C([C]C1[C])=O)O2 234.161979944 CNP0277011 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DWGVRYKQVZGSIB 235.9132634325888 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0277011 0.7677339851018089
0.7209633630114667 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(11(2)9-16)14(17)13(10)15/h9,12-14,17H,1-2,4-8H2,3H3 1492.0;1056.0;348.0;1244.0;1056.0;796.0;1044.0;1056.0;796.0;796.0;1044.0;1244.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C][C][C](C(=[C])[C]=O)[C];111.0452:C(=[C])([C]=O)[C]([C])[C][O];125.0601:[C][C][C](C(=[C])[C]=O)[C][O];125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:[C]1[C][C]([C]=[C])[C]([C][C]1[C])[O];141.0915:[C][C][C](C(=[C])[C]=O)[C]([C])[O];161.0962:[C]1[C][C](C(=[C])[C]=O)[C][C]C1([C])[C];179.1064:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];180.1092:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];181.1119:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];219.1372:[C]1[C][C][C]2[C][C][C](C(=[C])[C]=O)[C]([C]2C1=[C])[O] 234.161979944 CNP0323396 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SLEKMNBPZCOUBJ 235.7898018468993 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0323396 0.7468047016609678
0.7209334942377218 InChI=1S/C15H22O2/c1-9-4-5-13-11(3)15(17)7-12(6-14(9)13)10(2)8-16/h4,12-17H,2-3,5-8H2,1H3 1856.0;348.0;1044.0;1256.0;1056.0;696.0;1244.0;1156.0;1408.0;1144.0;796.0;696.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C]=[C][C][C]1[C]=[C];93.037:C(=[C])([C])[C][C][C][O];95.0482:C(=[C])([C])[C][C][C][O];95.0864:[C]1[C]=C([C])[C]([C])[C]1;107.0502:[C](=[C])[C][C][C]([C]=[C])[O];117.0714:[C]1[C]=C([C])[C][C]1C(=[C])[C];125.0601:[C]([C][O])[C][C][C]([C]=[C])[O];125.0955:[C](=[C])[C]([C])[C][C]([C]=[C])[O];135.0786:[C]1[C]=C([C])[C][C]1C(=[C])[C][O];141.0915:C(=[C])([C][O])[C][C][C]([C]=[C])[O];161.0962:[C]1[C]=[C][C]2[C][C][C][C](C(=[C])[C]12)[O];179.1064:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];180.1092:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];181.1119:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];219.1372:[C]1[C]=[C][C]2[C][C]([C][C](C(=[C])[C]12)[O])C(=[C])[C][O] 234.161979944 CNP0263143 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YTKQMOYTLFQVRL 235.7800333168962 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0263143 0.7455836206325502
0.7208701932927213 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 696.0;348.0;1504.0;1404.0;1504.0;1592.0;1392.0;1404.0;1504.0;1504.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])(=[C][C][O])[C][C];95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:C([C])(=[C][C]([O])[O])[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]=C([C])[C])[O];141.0915:C([C])([C])=[C]C([C]=[C][C])([O])[O];159.0807:C([C])([C])=C1[C][C]2[C]C([C])=[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]C([C])=[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]C([C])=[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])[C]1C([C])=[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])[C]1C([C])=[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]=C([C])[C]12)([O])O3 234.161979944 CNP0265951 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ISFMXVMWEWLJGJ 235.75933085399151 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0265951 0.7586700430448036
0.720599131780878 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11,16H,5-8H2,1-4H3 696.0;348.0;1504.0;1392.0;1504.0;1592.0;1392.0;1404.0;1504.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])([C][C][O])=[C][C];95.0864:[C]([C][C][C])[C]=[C][C];111.0452:C([C])([C][C]([O])[O])=[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]C([C])=[C])[O];141.0915:C=1([C])[C][C]([O])O[C]([C][C])[C]1;159.0807:C([C])([C])=C1[C][C]2[C]=C([C])[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]=C([C])[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]=C([C])[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])C1=C([C])[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])C1=C([C])[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]C([C])=C12)([O])O3 234.161979944 CNP0322890 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JWRBAZYQWTVQSD 235.67068066253256 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0322890 0.7584588091637982
0.720497680343047 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3 696.0;1244.0;348.0;1408.0;1392.0;796.0;1508.0;1044.0;1244.0;960.0;1044.0;1156.0;1044.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:C([C])([C]=O)=[C][C]=[C];95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:C([C])([C]=O)=C([C])[C]=[C];117.0714:[C]1[C]C([C]=[C][C]1[C])=[C][C];125.0955:[C]1[C][C]([C])[C][C]([C])[C]1[O];135.0786:[C]([C])([C])[C]=[C][C]=C([C])[C]=O;159.0807:[C]1[C]C([C]=[C]C1([C])[C])=C([C])[C]=O;161.0962:[C]1[C]C([C]=C([C])[C]1[C])=C([C])[C]=O;179.1064:[C]1[C]C([C]=[C]C1([C])[C][O])=C([C])[C]=O;180.1092:[C]1[C]C([C]=[C]C1([C])[C][O])=C([C])[C]=O;181.1119:[C]([C])[C]([C]([C])[C][C][C]=C([C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[O])=C([C])[C]=O 234.161979944 CNP0176516 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QATFWOVEOOADOD 235.63750114794067 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0176516 0.756337001889395
0.7204891359737677 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1492.0;1404.0;1416.0;1392.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C])[C][C]=O;91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:[C][C]=C([C])[C][C]=O;95.0482:[C][C]=C([C])[C][C]=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C]OC([C]1)=O;123.0439:[C](=[C])[C](C(=O)O[C])[C][C];125.0601:[C](=[C])[C](C(=O)O[C])[C][C];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C([C])[C]([C]=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C(=O)O[C];161.0962:[C]1[C]=C([C])[C]([C]=O)C([C])([C][C])[C]1;179.1064:[C]1[C]=C2[C]OC([C]2C([C])([C][C])[C]1)=O;180.1092:[C]1[C]=C2[C]OC([C]2C([C])([C][C])[C]1)=O;181.1119:[C]([C]=[C][C]O[C]=O)[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C]OC([C]2C3([C])[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0326589 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQNSBENKJCLJGN 235.634706726972 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0326589 0.7795137066548363
0.7204114232928421 InChI=1S/C15H22O2/c1-9-5-6-13-15(9,4)14(3)7-11(16)10(2)12(8-14)17-13/h10,12-13H,1,5-8H2,2-4H3 1492.0;348.0;1256.0;1056.0;708.0;1256.0;1492.0;1256.0;1056.0;708.0;1492.0;708.0;1244.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C]C(=[C])[C][C]1[O];95.0482:[C]1[C]C(=[C])[C][C]1[O];95.0864:[C]1[C]C(=[C])[C]([C])[C]1;107.0502:C1([C][C]([C])[C][C][C]1)=O;111.0452:[C]([C])([C]=O)[C]O[C][C];123.0439:C1([C][C]([C])[C][C]([C]1)[O])=O;125.0601:C1([C][C]([C])[C][C]([C]1)[O])=O;125.0955:[C]1([C])C([C][C]([C])[C][C]1)=O;135.0786:C(=[C])([C])[C]([C])[C]([C])[C][C]=O;141.0915:[C]1([C])C([C][C]([C])[C][C]1[O])=O;161.0962:[C]1[C]C(=[C])C2([C])[C]1O[C][C][C]2[C];179.1064:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;180.1092:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;181.1119:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;219.1372:[C]1[C]C(=[C])C2([C])[C]1O[C]3[C]C2([C])[C]C([C]3)=O 234.161979944 CNP0293552 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SSHRPUYFLCGLMC 235.6092909311403 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0293552 0.7535438527477581
0.7203464916988841 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 1492.0;1156.0;348.0;1156.0;1056.0;1044.0;796.0;1492.0;1044.0;1056.0;1144.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];111.0452:[C][C]C(=[C][C])C(=O)[O];123.0439:[C]([C]=[C]C(=O)[O])[C]([C])[C];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;141.0915:[C]([C]=C([C])C(=O)[O])[C]([C])[C];161.0962:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C][C]2[C][C][C][C]12)C(=O)[O];180.1092:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];181.1119:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];219.1372:[C]1[C]C(=[C][C]C2([C])[C][C][C]([C]=[C])[C]12)C(=O)[O] 234.161979944 CNP0103566 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XGIXSMYBMGPSNO 235.58805516735748 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0103566 0.757296060732468
0.7198270121023242 InChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3 696.0;1044.0;348.0;796.0;696.0;1516.0;1044.0;1404.0;1392.0;1492.0;1044.0;796.0;1244.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C([C]=[C]1)=O;93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C([C])([C]=O)=[C][C]1[C]([C])O1;125.0601:C([C])([C]=O)=[C][C]1[C]([C])O1;125.0955:[C]([C][C])[C]([C])C1([C])[C]O1;135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;161.0962:[C]([C][C][C]1[C]C(C([C])=[C]1)=O)[C][C];179.1064:[C]([C])[C]1[C]C(C([C])=C1[C]2[C]([C])O2)=O;180.1092:[C]([C])[C]1[C]C(C([C])=C1[C]2[C]([C])O2)=O;181.1119:[C]([C])([C])C1([C])[C]([C]=C([C])C([C])=O)O1;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]3C([C])([C]1[C])O3)=O 234.161979944 CNP0164322 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAHTUHNTQCWSPH 235.41816027751904 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0164322 0.764584672163652
0.7197759187825382 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h5-7,9-10,12-13,16H,8H2,1-4H3 696.0;1392.0;348.0;1856.0;1408.0;1703.0;1044.0;1144.0;1156.0;1044.0;796.0;1592.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C]=[C][C]=O;91.0535:[C]([C])[C]([C])C([C])=[C];95.0482:[C]([C])[C]([C])C([C])=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C](=[C][C]=[C][C]=O)[C][O];117.0714:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1;125.0955:[C](=[C])[C]([C]([C])[C]([C])[C])[O];135.0786:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1[O];141.0915:[C]([C])([C][O])[C]([C])[C]=[C][C]=O;159.0807:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1;161.0962:[C]=[C]C1=[C]C([C]([C][C]1[C])[C][C])=O;179.1064:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];180.1092:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C](=[C][C]=[C]C([C]([C])[C]([C])[C])=O)[C][O];219.1372:[C]1=[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1[O])[C][C])=O 234.161979944 CNP0122575 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H10-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XCULNVLMRRXDLM 235.40145029700392 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0122575 0.7626036803906339
0.7193931136692042 InChI=1S/C15H22O2/c1-9-4-5-11-10(2)8-16-15(11)12(9)6-7-14(3)13(15)17-14/h9,11-13H,2,4-8H2,1,3H3 696.0;1592.0;348.0;1504.0;1392.0;1392.0;1504.0;1404.0;1492.0;1392.0;1392.0;1044.0;1492.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C1(=[C])[C]O[C][C]1;93.037:C1(=[C])[C]O[C]([C]1)[C];95.0482:C1(=[C])[C]O[C][C]1[C];95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C1(=[C])[C]O[C]([C]1[C])[C];111.0452:C1(=[C])[C]O[C]([C]1)[C][O];123.0439:[C](=[C])[C]O[C][C]1[C]([C])O1;125.0601:[C](=[C])[C]O[C][C]1[C]([C])O1;125.0955:[C]([C][C][C][C])C1([C])[C]O1;135.0786:[C]1[C][C][C][C]2[C]1C(=[C])[C]O2;141.0915:[C]([C])[C]([C]1C([C])([C])O1)O[C];161.0962:[C]1[C][C][C]([C][C])[C]2[C]1C(=[C])[C]O2;179.1064:[C]1[C][C]C2([C]C(=[C])[C]O2)[C]3C1([C])O3;180.1092:[C]1[C][C]C2([C]C(=[C])[C]O2)[C]3C1([C])O3;181.1119:[C]([C])[C]1C(=[C])[C]O[C]1[C]2C([C])([C])O2;219.1372:[C]1[C][C][C]2[C][C]C3([C])[C](C42[C]1C(=[C])[C]O4)O3 234.161979944 CNP0129041 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DMAQAYJMMDODRC 235.27625455690145 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0129041 0.7476643367704852
0.7192124324390292 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9(8-16)7-10(17)12(15)13(11)14/h7,11-13,16H,4-6,8H2,1-3H3 696.0;348.0;1492.0;1392.0;1492.0;1656.0;1392.0;1392.0;1392.0;1392.0;1244.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:C([C])([C]1[C][C][C]1[C])=O;111.0452:[C](=[C]C([C][C])=O)[C][O];123.0439:C1(=[C]C([C][C][C]1)=O)[C][O];125.0601:[C](=[C]C([C][C][C])=O)[C][O];125.0955:[C]([C])[C]([C])[C]C(=[C])[C][O];135.0786:[C]1=[C]C([C]2[C][C]1C2([C])[C])=O;159.0807:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C];161.0962:[C][C][C]C1([C])[C]2[C]=[C]C([C]1[C]2)=O;179.1064:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C][O];180.1092:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C][O];181.1119:[C]([C])C([C])([C])[C][C]C([C]=[C][C][O])=O;219.1372:[C]1[C][C]C2([C])[C]3C(=[C]C([C]2[C]3[C]1[C])=O)[C][O] 234.161979944 CNP0215298 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BFNGTZNOKUNUCP 235.21716307785252 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0215298 0.7547037419905316
0.7188426536748452 InChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3 1060.0;348.0;1256.0;1056.0;708.0;1256.0;1392.0;1044.0;1056.0;708.0;1604.0;708.0;1880.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]1[C][C]=[C][C]([C]1)[O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]1[C][C]C([C])([C]=O)[C]1;111.0452:C([C])([C])=[C][C]O[C]=O;123.0439:[C]1[C][C]=[C][C]([C]1)O[C]=O;125.0601:[C]1[C][C]C([C])(C(=O)[O])[C]1;125.0955:[C]1[C][C]C([C])([C]=O)[C]1[C];135.0786:[C]1[C][C]C([C])([C]=O)C1([C])[C];141.0915:[C]1[C][C]C([C])(C(=O)[O])[C]1[C];161.0962:[C]1[C][C]C([C])([C]=O)C1([C])[C][C][C];179.1064:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];180.1092:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];181.1119:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];219.1372:[C]1[C][C]=[C][C]2[C]1C3([C])[C][C][C]C3([C])C(=O)O2 234.161979944 CNP0219435 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VCDRKAPIAYGOJF 235.09622758236503 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0219435 0.7740531634408668
0.7186037330995906 InChI=1S/C15H22O2/c1-10(9-16)8-12-5-4-11(2)13-6-7-14(3)15(12,13)17-14/h8-9,11-13H,4-7H2,1-3H3 696.0;1244.0;348.0;1244.0;796.0;1439.0;1244.0;1404.0;1504.0;1404.0;696.0;1244.0;1160.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;93.037:[C]([C])[C][C]=[C][C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]([C])[C][C]=C([C])[C];107.0502:[C]1[C][C]([C])[C]2C1([C])O2;111.0452:C([C])(=[C][C][C][O])[C]=O;123.0439:C([C])(=[C][C]([C])[C][O])[C]=O;125.0601:C([C])(=[C][C]([C])[C][O])[C]=O;125.0955:[C]1[C][C]([C][C])[C]2C1([C])O2;135.0786:[C][C][C][C]1[C][C]C2([C])[C]1O2;161.0962:[C]1[C][C][C]2[C][C]C3([C])C2([C]1[C])O3;179.1064:[C]1[C][C]C2([C][C]=C([C])[C]=O)C1([C])O2;180.1092:[C]1[C][C]C2([C][C]=C([C])[C]=O)C1([C])O2;181.1119:[C]([C])[C]([C]=C([C])[C]=O)[C]1C([C])([C])O1;219.1372:[C]1[C][C]([C])[C]2[C][C]C3([C])C2([C]1[C]=[C][C]=O)O3 234.161979944 CNP0202579 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WZFLXDPAHIAFNU 235.01808902777728 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0202579 0.7579651479203147
0.718353782407936 InChI=1S/C15H22O2/c1-11(2)15-4-3-12(9-16)7-14(15)8-13-5-6-17-10-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3 696.0;2284.0;348.0;2182.0;960.0;1060.0;1044.0;696.0;696.0;1144.0;796.0;696.0;696.0;796.0;1508.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C][C])[c]o[c];91.0535:[c][c]c([C][C]=[C])[c];93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:[c]1[c]c([C][C]=[C])[c]o1;125.0955:[C]1[C][C]([C]=C([C])[C]1)[C][O];135.0786:[c]1[c]c([C]C(=[C])[C][C])[c]o1;159.0807:[C]1[C][C][C]=C([C]c2[c][c]o[c]2)[C]1;161.0962:[C]1[C][C][C]=C([C]c2[c][c]o[c]2)[C]1;179.1064:[C][C][C]([C]=[C][C]c1[c][c]o[c]1)[C][O];180.1092:[C][C][C]([C]=[C][C]c1[c][c]o[c]1)[C][O];181.1119:[C]([C][C][C][O])[C][C][C]c1[c][c]o[c]1;219.1372:[C]1[C][C]([C]=C([C]c2[c][c]o[c]2)[C]1[C][C])[C][O] 234.161979944 CNP0357825 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H6]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AAPJMRBUVBWSLD 234.93634309299003 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0357825 0.760282344951654
0.7179272005905656 InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3 1492.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;796.0;1044.0;1244.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];125.0601:[C]([C])C([C])(C(=[C])[C]=O)[O];125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:[C]1[C][C]([C])[C][C]C1([C]=[C])[O];141.0915:[C]([C])C([C][C])(C(=[C])[C]=O)[O];161.0962:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C]=O;179.1064:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];180.1092:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];181.1119:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])(C(=[C])[C]=O)[O] 234.161979944 CNP0242903 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VRDBEJGMTYROKE 234.7968302587052 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0242903 0.7460601562034685
0.717856361300524 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3 696.0;1539.0;348.0;1592.0;1392.0;1044.0;1044.0;1492.0;1044.0;1144.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C])[C]=O;93.037:[C][C]=C([C]=O)[C][C];95.0482:[C][C]=C([C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C]=[C][C][C]([C])C1=O;111.0452:[C]([C]=C([C]=O)[C])[C]=O;123.0439:[C]([C]=[C][C]=O)C([C][C])=O;125.0601:[C]([C]=[C][C]=O)C([C][C])=O;125.0955:[C]1[C][C][C][C]C1([C])[C]=O;135.0786:[C]1[C]=[C][C]([C])C([C])([C])C1=O;161.0962:[C]1[C]=[C][C]2[C][C][C][C]C2([C])C1=O;179.1064:[C]1[C]=C([C]=O)[C]([C])C([C])([C][C])C1=O;180.1092:[C]1[C]=C([C]=O)[C]([C])C([C])([C][C])C1=O;181.1119:[C]([C]=C([C]=O)[C][C][C][C]([C])[C])[C]=O;219.1372:[C]1[C]=C([C]=O)[C]2[C][C]([C][C]C2([C])C1=O)[C][C] 234.161979944 CNP0177503 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OTCJRUMMBHXDRS 234.77366239329228 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0177503 0.7414944521931687
0.7173501459488121 InChI=1S/C15H22O2/c1-9-3-5-11-10(7-16)4-6-12-14(13(9)11)15(12,2)8-17/h7,9,12-14,17H,3-6,8H2,1-2H3 696.0;1592.0;348.0;1244.0;1492.0;1044.0;1056.0;1044.0;1308.0;796.0;1508.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C([C]=O)=[C];91.0535:[C]1[C][C]([C])[C]C1=[C];93.037:[C]([C]C([C]=O)=[C])[C];95.0482:[C]([C])[C]=C([C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1[C][C][C]C1=[C][C]=O;125.0955:[C]([C][C])[C]1[C]C1([C])[C][O];135.0786:[C]1[C][C]([C])[C]C1=C([C])[C]=O;141.0915:[C]([C][C][C]=O)[C]1[C][C]1[C][O];159.0807:[C]1[C]C([C]=O)=C([C])[C][C]2[C]1[C]2[C];161.0962:[C]1[C][C][C]2C1=C([C][C][C][C]2)[C]=O;179.1064:[C]1[C]C([C]=O)=[C][C][C]2[C]1C2([C])[C][O];180.1092:[C]1[C]C([C]=O)=[C][C][C]2[C]1C2([C])[C][O];181.1119:[C]([C])[C]=C([C][C][C][C]([C])[C][O])[C]=O;219.1372:[C]1[C][C][C]2C1=C([C][C][C]3[C]2C3([C])[C][O])[C]=O 234.161979944 CNP0278288 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BRFIUUVWEPSSOT 234.60810555143917 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0278288 0.7513197801289174
0.71718478752569 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h9,11-13H,2,4-8H2,1,3H3 696.0;1516.0;348.0;1504.0;1404.0;1044.0;1516.0;696.0;796.0;696.0;1504.0;1392.0;1516.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;93.037:C(=[C])([C][C][C])[C]=O;95.0482:C(=[C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C][C]1;107.0502:C(=[C])([C]([C])[C][C])[C]=O;111.0452:C1(=[C])[C][C]([C])OC1=O;123.0439:C1(=[C])[C]([C])[C]([C])OC1=O;125.0601:C1(=[C])[C]([C])[C]([C])OC1=O;135.0786:[C]([C])([C])[C][C][C]C(=[C])[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:C(=[C])([C]1[C][C]C([C])([C])[C][C]1)[C]=O;179.1064:C1(=[C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:C1(=[C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C]C(=[C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C][C]2[C]1)C(=[C])C(=O)O3 234.161979944 CNP0195986 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JXQAFXNUAFUSQA 234.5540253695297 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0195986 0.7585624064354843
0.7171608324662587 InChI=1S/C15H22O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9H,5,7-8,10H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;796.0;348.0;960.0;796.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]([C])=C([C])[C][C]=[C];93.037:[C]1=[C][C]([C])[C]C1=O;95.0482:[C]1=[C][C]([C])[C]C1=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:C1([C])=[C][C]([C])[C]C1=O;125.0955:[C]([C][C]C([C])=O)=C([C])[C];135.0786:[C][C]C1=[C]C([C])([C])[C]C1=O;161.0962:[C]([C])=[C][C]C1=[C]C([C])([C])[C]C1=O;179.1064:[C]([C][C]C([C])=O)=C([C])[C]C(=[C])[C]=O;180.1092:[C]([C][C]C([C])=O)=C([C])[C]C(=[C])[C]=O;181.1119:[C]([C][C]C([C])=O)=C([C])[C][C]C([C])=O;219.1372:[C]([C][C]C([C])=O)=[C][C]C1=[C]C([C])([C])[C]C1=O 234.161979944 CNP0124061 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WSAXCZSLPACXPU 234.5461909094083 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0124061 0.7409275976906127
0.7170615865039737 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1592.0;696.0;1392.0;1492.0;1668.0;1416.0;1756.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C][C]C([C])=[C][C]=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];111.0452:[C][C]C=1[C]OC([C]1)=O;123.0439:[C]([C])=C(C(=O)O[C])[C][C];125.0601:[C]([C])=C(C(=O)O[C])[C][C];125.0955:[C]([C][C][C][O])[C][C]([C])[C];135.0786:[C]1[C]C([C])=C([C]=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C(=O)O[C];161.0962:[C]1[C]C([C])=C([C]=O)C([C])([C][C])[C]1;179.1064:[C]1[C]C=2[C]OC(C2C([C])([C][C])[C]1)=O;180.1092:[C]1[C]C=2[C]OC(C2C([C])([C][C])[C]1)=O;181.1119:[C]([C]C=1[C]OC([C]1)=O)[C]C([C])([C])[C];219.1372:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0247063 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MEGPFBRAROUGQD 234.51373269172083 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0247063 0.7748802900350814
0.7169737962032293 InChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3 696.0;348.0;1504.0;1492.0;796.0;1504.0;796.0;1044.0;960.0;1392.0;1404.0;1492.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C][C][C][C][C]1[C];95.0482:[C]([C])[C][C]C([C])=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]1=[C][C][C][C]C1([C])[O];111.0452:[C]1[C]C([C][C]([C])O1)=O;123.0439:[C](=[C])[C]1[C]C([C][C]O1)=O;125.0601:[C]1[C]C([C]C([C])([C])O1)=O;125.0955:[C]([C][C][C])[C][C]C([C])=O;135.0786:[C]1=[C][C][C]([C])[C]([C]=O)[C]1[C];141.0915:[C]([C])[C](C([C])=O)[C]([C])O[C];161.0962:[C]1[C][C][C][C]2[C]=[C]C([C])([C][C]12)[O];179.1064:[C]1=[C][C][C]([C])[C]2C([C][C]OC12[C])=O;180.1092:[C]1=[C][C][C]([C])[C]2C([C][C]OC12[C])=O;181.1119:[C]([C][C][C])[C][C](C([C])=O)[C]([C])O[C];219.1372:[C]1[C][C][C][C]2[C]=[C]C3([C])[C]([C]12)C([C][C]O3)=O 234.161979944 CNP0072686 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RMXWBAZVHFTPRY 234.4850210280239 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0072686 0.7666494955818943
0.7168251851307585 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h10,12H,5-8H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;696.0;1044.0;1492.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:C([C])([C])=[C][C][C][C];107.0502:[C]1[C][C][C]([C])[C]C1=O;111.0452:[C]([C])C([C][C][C]=O)=O;125.0955:[C]1[C][C]([C])[C]([C])[C]C1=O;135.0786:[C]([C])=C1[C][C]([C])[C][C]C1=O;141.0915:[C]([C][C][C])C([C][C][C]=O)=O;161.0962:[C]([C])=C1[C]C([C])([C][C])[C][C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])[C]([C]C1=O)[C]=O;180.1092:[C]1[C][C]([C])C([C])([C])[C]([C][C]=O)C1=O;181.1119:[C]1[C][C]([C])C([C])([C])[C]([C][C]=O)C1=O;219.1372:[C]1[C][C]([C])C2([C])[C]C(=[C][C])C([C][C]2C1=O)=O 234.161979944 CNP0429100 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GHXHIYNRINKUAN 234.4364180377364 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0429100 0.7406140875012488
0.7167445947802163 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1592.0;696.0;1392.0;1492.0;1768.0;1416.0;1756.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C][C])C([C])([C])[C];111.0452:[C][C]C1=[C][C]OC1=O;123.0439:C([C])(=[C][C][C])C(=O)O[C];125.0601:C([C])(=[C][C][C])C(=O)O[C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]1[C]C(=C([C])[C]([C])[C]1)[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:[C]1[C]C(=C([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]C2=C([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1[C]C2=C([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C]([C]C1=[C][C]OC1=O)[C]C([C])([C])[C];219.1372:[C]1[C]C2=C([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0240386 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZERYGJQXPPRRCW 234.41006110510975 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0240386 0.7746930609334208
0.7166733248100948 InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3 696.0;1244.0;348.0;1539.0;1392.0;1308.0;1244.0;696.0;1392.0;1492.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C]=[C])[C]=O;93.037:[C]([C]C(=[C])[C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1[C][C][C]C1([C])[C]=O;111.0452:[C]([C]C(=[C])[C]=O)[C]=O;123.0439:[C]([C]C(=[C][C])[C]=O)[C]=O;125.0601:[C]([C]C(=[C][C])[C]=O)[C]=O;125.0955:[C]1[C][C][C]C1([C])C([C])=O;135.0786:[C]1[C][C]=[C][C]C([C])([C])C1=O;161.0962:[C]1[C][C]=[C][C]2[C][C][C]C2([C])C1=O;179.1064:[C]1[C]C(=[C][C]C([C])([C][C])C1=O)[C]=O;180.1092:[C]1[C]C(=[C][C]C([C])([C][C])C1=O)[C]=O;181.1119:[C]([C]C(=[C][C][C][C]([C])[C])[C]=O)[C]=O;219.1372:[C]1[C]C(=[C][C]2[C]([C][C]C2([C])C1=O)[C][C])[C]=O 234.161979944 CNP0269476 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VYPYFZUEGQREKP 234.38675238653303 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0269476 0.74012610070299
0.7163486335061112 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3 696.0;348.0;1539.0;1044.0;1044.0;1639.0;796.0;1044.0;796.0;796.0;1592.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];91.0535:C1([C])=[C][C][C][C][C]1;93.037:[C]1=[C][C][C][C]C1=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:C1([C])=[C][C][C][C][C]1;107.0502:C1([C])=[C][C][C][C]C1=O;125.0601:[C]([C])([C][C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]C([C][C][C])=O;135.0786:[C]([C])[C]1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])([C][C]=O)[C]([C][C]=O)[C];161.0962:[C]1([C])[C]C([C][C]([C]=[C][C])[C]1[C])=O;179.1064:[C]([C])([C][C]=O)[C]1[C]C(C([C])=[C][C]1)=O;180.1092:[C]([C])([C][C]=O)[C]1[C]C(C([C])=[C][C]1)=O;181.1119:[C]([C])([C])[C]C([C][C]([C])[C][C][C]=O)=O;219.1372:[C]([C])[C]1[C]2[C]=C([C])C([C][C]2[C]([C])[C]C1=O)=O 234.161979944 CNP0247116 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H8O-H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CUTPLKRCZNTUMR 234.2805626657296 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0247116 0.7415844201038342
0.7149755478900214 InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3 696.0;1044.0;348.0;796.0;696.0;1056.0;1044.0;1044.0;796.0;1392.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])C([C]=C([C])[C]1)=O;125.0955:[C]([C][C])[C]1[C]C1([C])[C][O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C]=O)[C][C][C]([C])[C][O];159.0807:[C]1([C])C([C]=[C][C]1[C]2[C]([C])[C]2[C])=O;161.0962:[C]1[C][C]C2=[C]C([C]([C])[C]2[C][C]1)=O;179.1064:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C][O])=O;180.1092:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C][O])=O;181.1119:[C]([C])[C]1[C]([C][C]([C])[C]=O)C1([C])[C][O];219.1372:[C]1[C][C]C2=[C]C([C]([C])[C]2[C]3[C]1C3([C])[C][O])=O 234.161979944 CNP0434123 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SPWVRCPZVAYVRO 233.83149742615305 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0434123 0.7489970118241116
0.7146126746075765 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17) 1144.0;908.0;348.0;1244.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C](=[C])[C]1[C][C][C]1[C];93.037:[C]([C][C])=C([C])[C]=O;95.0482:[C]([C][C])=C([C])[C]=O;95.0864:[C]1[C]C(=[C])[C][C][C]1;123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C][C])=C([C])[C]=O;141.0915:[C]([C][C][C][C])=C([C])C(=O)[O];161.0962:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;179.1064:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];180.1092:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];181.1119:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];219.1372:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=[C]C(=O)[O] 234.161979944 CNP0270855 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAMAJCLBXKAWIT 233.71282035634212 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0270855 0.7462270114418817
0.7145540027230238 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h9-11H,4-8H2,1-3H3 696.0;1880.0;348.0;1880.0;1680.0;960.0;1504.0;960.0;1392.0;1308.0;1504.0;1404.0;1060.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])([C])[C][C]=O;93.037:[C]([C])[C]([C])[C][C]=O;95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]([C][C]([C])[C])=[C][C]=O;111.0452:[C]([C])[C]1[C]OC([C]1)=O;123.0439:[C]1([C])[C]OC(C1=[C][C])=O;125.0601:[C]([C][C])[C]1[C]OC([C]1)=O;125.0955:[C]([C][C]([C])[C][C])[C][C][O];135.0786:[C]1[C]C([C])([C])[C]C1=[C][C]=O;141.0915:[C]([C][C][C])[C]1[C]OC([C]1)=O;161.0962:[C]([C])C(=C1[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]OC(C1=C2[C]C([C])([C])[C][C]2)=O;180.1092:[C]1[C]OC(C1=C2[C]C([C])([C])[C][C]2)=O;181.1119:[C]1([C])[C]OC(C1=[C][C]C([C])([C])[C])=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]C2=C3[C]1[C]OC3=O 234.161979944 CNP0196973 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQADRYZOMNHMRC 233.69363181952815 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0196973 0.773284766344686
0.7134156127475916 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3 696.0;348.0;1244.0;1504.0;960.0;796.0;1408.0;796.0;1404.0;1504.0;1060.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C][C]C1=[C][C];95.0482:C([C])([C][C][O])=[C][C];95.0864:[C]1[C][C]([C])[C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C=1([C])[C][C]([C][C][C]C1[C])[O];141.0915:[C]([C])[C][C]1[C][C]([C])C(=O)O1;161.0962:[C]1[C][C][C]2[C][C][C]([C]C([C])=C12)[O];179.1064:C=1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;180.1092:C=1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;181.1119:[C]([C])([C])[C][C][C]1[C]([C])C(=O)O[C]1[C];219.1372:[C]1[C][C][C]2[C][C]3[C]([C])C(=O)O[C]3[C]C([C])=C12 234.161979944 CNP0250458 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LGGWYHIMEGQREQ 233.3213233770985 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0250458 0.76298277837021
0.7133433721084678 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3 1144.0;348.0;1244.0;1492.0;796.0;1044.0;1044.0;796.0;1392.0;1244.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]1[C]OC([C])([C])[C]1;95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1[C]C([C][C]O[C]1)=O;123.0439:[C]12[C]C([C][C]([C]1)O[C]2)=O;125.0601:[C]1[C]C([C][C]([C])O[C]1)=O;125.0955:[C]1[C]OC([C])([C])C1([C])[C];135.0786:[C]1[C][C][C]C12[C][C]O[C]2[C];161.0962:[C]1[C][C]([C]C12[C][C]O[C]2[C])[C]=[C];179.1064:[C]1[C][C][C]C12[C]3[C]C([C][C]2O[C]3)=O;180.1092:[C]([C])C1([C])[C]2[C]C([C]C1([C])O[C]2)=O;181.1119:[C]([C])C1([C])[C]2[C]C([C]C1([C])O[C]2)=O;219.1372:[C]1[C][C]([C]C12[C]3[C]C([C]C2([C])O[C]3)=O)[C]=[C] 234.161979944 CNP0256397 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YHIWYGHFGRMQMO 233.29769720292904 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0256397 0.746345105062769
0.712705970146118 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3 696.0;348.0;1880.0;1504.0;1308.0;1880.0;796.0;1392.0;960.0;1404.0;1504.0;1756.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:[C][C][C][C]=[C][C][O];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C][C]([C]=[C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C][C]=[C][C][O])[C][C];135.0786:[C]([C])C1([C])[C][C][C]([C]=[C]1)[O];141.0915:[C]1([C])[C]([C][C][C])[C]OC1=O;161.0962:[C]1[C][C]C2=[C][C]([C][C]C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]([C])C([C])=[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]([C])C([C])=[C][C]2OC1=O;181.1119:[C]([C])([C])[C]([C])[C][C]1[C]([C])C(=O)O[C]1;219.1372:[C]1[C][C]C2=[C][C]3[C]([C]C2([C])[C]1)[C]([C])C(=O)O3 234.161979944 CNP0367657 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RQEWSAVTNKKKGY 233.0892360104331 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0367657 0.772836355235305
0.7125192405135812 InChI=1S/C15H22O2/c1-9-7-8-15(17-16)10(2)5-6-11-13(12(9)15)14(11,3)4/h7,11-13,16H,2,5-6,8H2,1,3-4H3 1492.0;348.0;942.0;842.0;796.0;796.0;1256.0;1044.0;1144.0;842.0;1492.0;942.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C]=C([C])[C][C]1[O];95.0482:[C]1[C]=C([C])[C][C]1[O];95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:[C]1[C]=C([C])[C][C]1O[O];117.0714:[C]1[C]=C([C])[C][C]1C(=[C])[C];123.0439:[C]1[C]=[C][C]C1([C]=[C])O[O];125.0601:[C]1[C]=[C][C]C1([C]=[C])O[O];135.0786:[C]1[C]=C([C])[C]C1(C(=[C])[C])[O];141.0915:[C]([C]=[C][C])[C](C(=[C])[C])O[O];161.0962:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[O];179.1064:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];180.1092:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];181.1119:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];219.1372:[C]1[C]C(=[C])C2([C][C]=[C][C]2[C]3[C]1C3([C])[C])O[O] 234.161979944 CNP0156094 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PQSFAAXMBHDTEL 233.0281664120129 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0156094 0.7386500130166843
0.7124107927358626 InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 696.0;348.0;1244.0;1592.0;1244.0;1144.0;1044.0;1756.0;1656.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C]([C][C][C][C])[C]=O;95.0864:[C]1[C][C]=[C][C][C]1[C];107.0502:[C]1[C]C(=[C][C][C]1)[C]=O;123.0439:[C]([C][C][C]=O)[C]([C])[C]=O;125.0601:[C]([C][C][C]=O)[C]([C])[C]=O;125.0955:[C]1[C][C][C]C([C])([C])C1=O;135.0786:[C]1[C][C]=[C][C]C1([C])C([C])=O;161.0962:[C]1[C][C][C]2[C]=[C][C][C]C2([C])C1=O;179.1064:[C]([C])C(C1([C])[C][C]C(=[C][C]1)[C]=O)=O;180.1092:[C]([C])C(C1([C])[C][C]C(=[C][C]1)[C]=O)=O;181.1119:[C]([C][C]([C]([C])[C])[C][C]=[C][C]=O)[C]=O;219.1372:[C]1[C][C]([C][C])[C]2[C]=C([C][C]C2([C])C1=O)[C]=O 234.161979944 CNP0104375 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VKUYCCPIQATDME 232.99269875674645 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0104375 0.7393091646690029
0.7121451590015007 InChI=1S/C15H22O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8-9,11,13H,5-7H2,1-4H3 696.0;1244.0;348.0;1539.0;1439.0;1856.0;1592.0;696.0;1392.0;1492.0;1144.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C]([C][C])C([C])([C])[C];107.0502:C([C])(=[C])[C]([C]=O)[C][C];111.0452:C([C])(=[C][C]=O)[C][C]=O;123.0439:C([C])(=[C]C([C])=O)[C][C]=O;125.0601:C([C])(=[C]C([C])=O)[C][C]=O;125.0955:[C]([C])=[C]C([C][C]([C])[C])=O;135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;161.0962:[C][C][C]C1([C])[C]C([C])=[C]C([C]1)=O;179.1064:[C]([C])C1([C])[C]([C]=O)C([C])=[C]C([C]1)=O;180.1092:[C]([C])C1([C])[C]([C]=O)C([C])=[C]C([C]1)=O;181.1119:[C]1[C][C]C([C])([C][C]=O)[C]([C]=O)[C]1[C];219.1372:[C]1[C][C]C2([C])[C]([C]=O)[C]=[C]C([C]2C1([C])[C])=O 234.161979944 CNP0314562 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VBPAVCXYWPAVHG 232.9058237103815 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0314562 0.7393451380571857
0.7120777112120736 InChI=1S/C15H22O2/c1-11-5-6-14(4,17)12(2)15(11)9-7-13(3,16)8-10-15/h5,7,9,16-17H,2,6,8,10H2,1,3-4H3 1256.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;1156.0;696.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1=[C][C]([C])[C][C][C]1;93.037:[C]1=[C][C]([C][C][C]1)[O];95.0482:[C]1=[C][C]([C][C][C]1)[O];95.0864:[C]1=[C][C]([C])[C][C][C]1;107.0502:[C]([C]=[C])C([C])([C]=[C])[O];117.0714:[C]1=[C][C]([C])[C][C][C]1[C]=[C];125.0955:[C]([C]=[C][C])C([C])([C]=[C])[O];135.0786:[C]1=[C]C([C])([C][C][C]1[C]=[C])[O];159.0807:[C]1=[C]C([C])([C][C]C1([C]=[C])[C]=[C])[O];161.0962:[C]1[C]=C([C])[C]([C]=[C])C(=[C])C1([C])[O];179.1064:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];180.1092:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];181.1119:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];219.1372:[C]1[C]=[C]C2([C]=[C]C([C])([C][C]2)[O])C(=[C])C1([C])[O] 234.161979944 CNP0116130 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWILYKOQWHWUQO 232.8837650292891 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0116130 0.744897707534772
0.7119851667669617 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3 696.0;1244.0;348.0;1539.0;1439.0;1592.0;1856.0;696.0;1392.0;1492.0;1144.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C][C][C]=O;93.037:[C][C]=C([C])[C][C]=O;95.0482:[C][C]=C([C])[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];107.0502:[C]([C])[C][C]([C])[C][C]=O;111.0452:[C][C]=C([C]=O)[C][C]=O;123.0439:C(=[C])([C]=O)[C]([C]=O)[C][C];125.0601:C(=[C])([C]=O)[C]([C]=O)[C][C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]1[C]=[C][C]([C]=O)C([C])([C])[C]1;161.0962:[C]1[C]=[C][C]([C]=O)C([C])([C][C][C])[C]1;179.1064:[C]1[C]=C([C]=O)[C]([C]=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C([C]=O)[C]([C]=O)C([C])([C][C])[C]1;181.1119:[C][C]=C([C]=O)[C]([C]=O)[C]([C])[C][C][C];219.1372:[C]1[C]=C([C]=O)[C]([C]=O)C2([C])[C][C][C][C]([C])[C]12 234.161979944 CNP0106941 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZJUJOFIHHNCSV 232.85349853102505 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0106941 0.7383917890500796
0.7118556800797019 InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 1144.0;348.0;1244.0;1516.0;1044.0;796.0;1244.0;796.0;1256.0;1144.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:C(=[C])([C])[C][C]([C])[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C]([C])[C]([C])OC1=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;135.0786:[C](=[C])C1([C])[C][C][C][C]([C]1)[O];141.0915:[C][C][C]1[C]([C])C(=O)O[C]1[C];161.0962:[C](=[C])C1([C])[C][C][C][C]([C]1[C]=[C])[O];179.1064:[C](=[C])C1([C])[C][C][C]2[C]C(=O)O[C]2[C]1;180.1092:[C](=[C])[C]([C])[C][C][C]1[C]([C])C(=O)O[C]1;181.1119:[C](=[C])[C]([C])[C][C][C]1[C]([C])C(=O)O[C]1;219.1372:[C](=[C])C1([C])[C][C][C]2[C]([C])C(=O)O[C]2[C]1[C]=[C] 234.161979944 CNP0162912 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LMNJALUUIMXUQQ 232.811150137338 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0162912 0.7533638595499016
0.711700485555172 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8,10-12,14H,4-7H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1504.0;1144.0;1256.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C]C([C])=[C][C]1[C];95.0482:[C][C]C([C])=[C][C][O];95.0864:[C]1[C]C([C])=[C][C]1[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=[C][C]OC([C][C])=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C([C])=C([C]1)[C]([C][C])[O];141.0915:[C]([C][C])[C]1[C]([C])C(=O)O[C]1;161.0962:[C]1[C]C([C])=C2[C]1[C][C][C][C][C]2[O];179.1064:[C]1[C]C([C])=C([C]1)[C]2[C][C]([C])C(=O)O2;180.1092:[C]1[C]C([C])=C([C]1)[C]2[C][C]([C])C(=O)O2;181.1119:[C]1[C][C]([C])[C][C][C]2[C]1[C]([C])C(=O)O2;219.1372:[C]1[C]C([C])=C2[C]1[C][C][C][C]3[C]([C])C(=O)O[C]32 234.161979944 CNP0218881 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCPXKGAHCXKMKP 232.76039404061515 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0218881 0.7669226032186065
0.7116333517259742 InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;796.0;696.0;1044.0;1144.0;1616.0;1404.0;1756.0;1504.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C]([C])C(=[C][C])[C]=O;95.0864:[C]1[C]C([C])([C])[C][C]1;111.0452:[C]([C])C1=[C][C]OC1=O;123.0439:[C]([C][C])C1=[C][C]OC1=O;125.0601:[C]([C][C])C1=[C][C]OC1=O;125.0955:[C]([C][C][C])C(=[C][C])[C]=O;135.0786:[C]1[C][C]([C])[C][C][C]=C1[C]=O;141.0915:[C]([C][C]([C])[C])[C]C(=O)O[C];161.0962:C([C])(=[C][C]1[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]C([C])([C])[C][C]1C=2[C]OC([C]2)=O;180.1092:[C]1[C]C([C])([C])[C][C]1C=2[C]OC([C]2)=O;181.1119:C1([C])=C([C]OC1=O)[C][C]C([C])([C])[C];219.1372:[C]1[C][C][C]2[C]C([C])([C])[C][C]2C=3[C]OC(C13)=O 234.161979944 CNP0215077 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PNSDVYLOAYHPKJ 232.73843803966432 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0215077 0.7692065280163976
0.7116211684092558 InChI=1S/C15H22O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-11,16H,7-8H2,1-4H3 696.0;348.0;1492.0;1392.0;1492.0;1656.0;1492.0;1392.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:C([C])([C])([C][C][C])[C];107.0502:C([C])(C([C])([C])[C][C])=O;123.0439:[C](=[C][C]=O)[C][C]([C])[C][O];125.0601:[C](=[C][C]=O)[C][C]([C])[C][O];125.0955:C([C])([C])([C][C]([C])[C]=O)[C];135.0786:[C]1=[C]C([C]([C])C1([C][C])[C])=O;159.0807:[C]1=[C]C([C]([C])C12[C]([C])[C][C][C]2)=O;161.0962:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;179.1064:[C]1=[C]C([C]([C])C12[C]([C])[C]([C][C]2)[O])=O;180.1092:[C]1=[C]C([C]([C])C12[C]([C])[C]([C][C]2)[O])=O;181.1119:[C]1=[C]C(C([C])([C])C1([C]([C])[C][O])[C])=O;219.1372:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C][C]([C]C132)[O])=O 234.161979944 CNP0278820 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LOVJMLMJWOZEKM 232.73445350732567 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0278820 0.7482299637791775
0.7113646528606264 InChI=1S/C15H22O2/c1-9-4-3-5-11-6-12-13-10(7-16-12)8-17-14(13)15(9,11)2/h9,11-12,14H,3-8H2,1-2H3 696.0;348.0;1492.0;1392.0;1044.0;1492.0;696.0;796.0;696.0;1492.0;1492.0;1516.0;696.0;796.0;1404.0 2 57.0694:[C]([C])[C][C];93.037:[C]=1[C]O[C]([C]1)[C][C];95.0482:[C]=1[C]O[C]([C]1)[C][C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]=1[C]O[C]([C][C][C])[C]1;111.0452:C=12[C]O[C]C1[C]O[C]2;123.0439:C=12[C]O[C]([C])C1[C]O[C]2;125.0601:C=12[C]O[C]([C])C1[C]O[C]2;125.0955:[C]([C])[C]([C])[C]([C])[C]O[C];135.0786:[C]([C])([C])[C]([C])[C]1[C]=[C][C]O1;161.0962:C=1([C])[C]O[C]2C1[C][C][C]([C])[C]2[C];179.1064:C=12[C]O[C]3[C][C]([C])[C]([C])[C](C13)O[C]2;180.1092:C=12[C]O[C]3[C][C]([C])[C]([C])[C](C13)O[C]2;181.1119:[C]([C])[C]([C])[C]([C])[C]1[C]=C([C][O])[C]O1;219.1372:[C]1[C][C][C]2[C][C]3C4=C([C]O3)[C]O[C]4C2([C])[C]1 234.161979944 CNP0276131 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JNYRITJWRVKNCG 232.65056054759287 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0276131 0.7515640110528344
0.7112353319647862 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 696.0;1244.0;348.0;1539.0;1408.0;1592.0;1856.0;696.0;1392.0;1492.0;1308.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;93.037:[C][C]C([C])=[C][C]=O;95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];107.0502:[C]([C])[C][C]([C])[C][C]=O;111.0452:[C][C]C([C]=O)=[C][C]=O;123.0439:C([C])([C]=O)=C([C]=O)[C][C];125.0601:C([C])([C]=O)=C([C]=O)[C][C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]1[C][C]=C([C]=O)C([C])([C])[C]1;161.0962:[C]1[C][C]=C([C]=O)C([C])([C][C][C])[C]1;179.1064:[C]1[C]C([C]=O)=C([C]=O)C([C])([C][C])[C]1;180.1092:[C]1[C]C([C]=O)=C([C]=O)C([C])([C][C])[C]1;181.1119:[C][C]C([C]=O)=C([C]=O)[C]([C])[C][C][C];219.1372:[C]1[C]C([C]=O)=C([C]=O)C2([C])[C][C][C][C]([C])[C]12 234.161979944 CNP0185521 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AJDMJBJWEHIWMK 232.6082663756984 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0185521 0.7380520878260911
0.7109512996797841 InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3 696.0;348.0;1392.0;1492.0;1492.0;1392.0;1392.0;1392.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:C([C])([C]=O)=[C][C][C];95.0482:[C]([C])=[C][C]([C][C])[O];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C([C])([C]=O)=C([C][O])[C][C];125.0601:C([C])([C]=O)=[C][C]([C][C])[O];125.0955:[C]([C])[C]([C][C]=O)[C]([C])[C];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:C=1([C])C([C][C]2C1[C][C]C2([C])[C])=O;161.0962:C=1([C])C([C][C]2C1[C][C]C2([C])[C])=O;179.1064:C=1([C])C([C][C]2C1[C]([C]C2([C])[C])[O])=O;180.1092:C=1([C])C([C][C]2C1[C]([C]C2([C])[C])[O])=O;181.1119:C([C])(C([C])=O)=[C][C]([C]([C])[C]([C])[C])[O];219.1372:[C]1[C][C]C23[C]C(C([C])=C3[C]([C]1C2([C])[C])[O])=O 234.161979944 CNP0102757 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BOBZQUWDNGGBHD 232.5153741156548 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0102757 0.7483855026583092
0.7108346710776232 InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3 1492.0;348.0;1244.0;1516.0;1044.0;796.0;1244.0;796.0;1256.0;1144.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C](=[C])C([C])([C])[C][C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:[C](=[C])C1([C])[C][C]([C][C][C]1)[O];141.0915:[C]1([C])[C]([C][C])[C]([C])OC1=O;161.0962:[C](=[C])C1([C])[C][C]([C][C][C]1[C]=[C])[O];179.1064:[C](=[C])C1([C])[C][C]2[C]([C][C]1)[C]C(=O)O2;180.1092:[C](=[C])[C]([C])[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C](=[C])[C]([C])[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C](=[C])C1([C])[C][C]2[C]([C][C]1[C]=[C])[C]([C])C(=O)O2 234.161979944 CNP0423139 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HHMGIPSZHRMYCD 232.47723093612024 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0423139 0.7519349644576565
0.7107872348640313 InChI=1S/C15H22O2/c1-14(2)6-4-7-15(3)13(14)9-12(17-15)11-5-8-16-10-11/h5,8,10,12-13H,4,6-7,9H2,1-3H3 696.0;808.0;348.0;808.0;708.0;1404.0;708.0;1404.0;1504.0;1044.0;1416.0;1516.0;696.0;796.0;1504.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]1[c]c([c]o1)[C];93.037:[c]1[c]c([c]o1)[C][C];95.0482:[c]1[c]c([c]o1)[C][C];107.0502:[c]1[c]c([c]o1)[C][C][C];111.0452:[c]1[c]c([c]o1)[C]([C])[O];123.0439:[c]1[c]c([c]o1)[C]([C][C])[O];125.0601:[c]1[c]c([c]o1)[C]([C][C])[O];125.0955:[C][C][C]C1([C])[C][C][C]O1;135.0786:[c]1[c]c([c]o1)[C][C][C][C][C];161.0962:[C]([C])[C]([C])[C][C][C]c1[c][c]o[c]1;179.1064:[C]([C])C1([C])[C][C][C](c2[c][c]o[c]2)O1;180.1092:[C]([C])C1([C])[C][C][C](c2[c][c]o[c]2)O1;181.1119:[c]1[c]c([c]o1)[C]([C][C]C([C])([C])[C])[O];219.1372:[C]1[C][C]C2([C])[C]([C][C](c3[c][c]o[c]3)O2)[C]1[C] 234.161979944 CNP0170410 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA STADREBSZNDZTL 232.46171700576392 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0170410 0.7580934878450075
0.7106353025729308 InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3 1508.0;348.0;1592.0;1044.0;1056.0;1044.0;1856.0;1308.0;796.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:[C][C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0601:[C]([C][C]=O)[C]([C])[C][C][O];125.0955:[C]1[C][C]C([C])([C])[C][C]1[O];135.0786:[C]1[C]C(C([C])=C([C])[C]1[C])=O;159.0807:[C]1[C]C(C([C])=C([C])C1([C])[C][C])=O;161.0962:[C]1[C]C(C([C])=C([C])C1([C])[C][C])=O;179.1064:[C]1[C]C([C]=C2[C][C][C]([C]C12[C])[O])=O;180.1092:[C]1[C]C(C([C])=C([C])C1([C])[C][C][O])=O;181.1119:[C]1[C]C(C([C])=C([C])C1([C])[C][C][O])=O;219.1372:[C]1[C]C(C([C])=C2[C][C]([C]=[C])[C]([C]C12[C])[O])=O 234.161979944 CNP0311383 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JJQLZXVYTGKGNA 232.41202781675565 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0311383 0.7511891722106765
0.7102312324271692 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-13,16H,6-7H2,1-4H3 1144.0;1244.0;348.0;1156.0;1244.0;796.0;1256.0;1244.0;696.0;1044.0;1392.0;1856.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:C1([C])=[C][C][C][C][C]1;93.037:[C]1=[C][C][C][C][C]1[O];95.0482:C([C])([C])=[C]C([C])=O;95.0864:C1([C])=[C][C][C][C][C]1;107.0502:[C]([C])=[C]C([C][C][C])=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]([C])=C1[C][C][C]([C])[C]C1=O;141.0915:[C]([C])([C][C]=O)[C]([C][C][O])[C];157.121:[C]([C])([C][C]=O)[C][C][C]([C][C])[O];161.0962:[C]([C])([C][C]=O)[C]1[C][C]C([C])=[C][C]1;179.1064:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];180.1092:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];181.1119:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];219.1372:[C]([C])=C1[C]2[C]=C([C])[C]([C][C]2[C]([C])[C]C1=O)[O] 234.161979944 CNP0106445 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PWTGCBCZHGUOFW 232.2798773851395 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0106445 0.75227863068857
0.7102244886371671 InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1492.0;1492.0;696.0;1044.0;1392.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]=1[C]O[C]([C])[C]1;93.037:[C]=1[C]O[C]([C])C1[C];95.0482:C=1([C])[C]O[C]([C])[C]1;95.0864:[C]([C])[C][C][C]=[C][C];107.0502:[C]1[C][C][C][C]([C])C1=O;111.0452:[C]([C][C]([C])[C]=O)O[C];125.0601:[C]([C][C]([C])C([C])=O)O[C];125.0955:[C]1[C][C]([C])[C][C]([C])C1=O;135.0786:[C]=1[C]O[C]2[C][C]([C])[C][C]C12;141.0915:[C]([C])C([C]([C])[C][C]O[C])=O;161.0962:C=1([C])[C]O[C]2[C][C]([C])[C]([C]C12)[C];179.1064:C=1([C])[C]O[C]2[C]C([C])([C][C]C12)[C]=O;180.1092:C=1([C])[C]O[C]2[C]C([C])([C][C]C12)[C]=O;181.1119:[C]([C])([C])[C]C([C])([C][C]O[C])C([C])=O;219.1372:[C]1[C][C][C]2[C]C3=C([C])[C]O[C]3[C]C2([C])C1=O 234.161979944 CNP0313626 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JQEOEYITCFFMNV 232.2776718404616 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0313626 0.7605067481054979
0.7097834648100783 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3 696.0;348.0;1516.0;696.0;1504.0;796.0;1244.0;1044.0;1416.0;1404.0;696.0;1516.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C]=[C]1;107.0502:[C](=[C][C]([C])[C])[C][C]=O;111.0452:[C]([C])[C]1[C]OC([C]1)=O;123.0439:[C]([C][C])[C]1[C]OC([C]1)=O;125.0601:[C]([C][C])[C]1[C]OC([C]1)=O;125.0955:[C]([C][C][C])[C]([C])[C][C]=O;135.0786:[C]1[C]C([C])([C])[C]=C1[C][C]=O;141.0915:[C]([C][C][C])[C]1[C]OC([C]1)=O;161.0962:[C]([C])[C](C1=[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]OC([C]1C2=[C]C([C])([C])[C][C]2)=O;180.1092:[C]1[C]OC([C]1C2=[C]C([C])([C])[C][C]2)=O;181.1119:[C]1[C][C]([C])[C]([C])[C][C]2[C]1[C]OC2=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C]3[C]1[C]OC3=O 234.161979944 CNP0320795 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FCPQZTGWUINDJM 232.1334357722588 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0320795 0.7615412179616422
0.7095354364690858 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3 1060.0;348.0;1244.0;1504.0;960.0;1880.0;796.0;1408.0;796.0;1404.0;1516.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]=[C][C])[C]=[C];95.0482:C([C])(=[C])[C][C]([C])[O];95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[C]([C])[C]([C]([C])[C]=O)[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])=C([C])[C][C]([C][C])[O];135.0786:C([C])(=[C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]1[C][C]=C([C])[C][C]([C][C][C]=[C]1)[O];179.1064:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C]=C([C])[C][C]2[C]([C][C]=[C]1)[C]([C])C(=O)O2 234.161979944 CNP0173821 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QJRFOUJEGHRZIU 232.0523185388799 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0173821 0.7637802933460986
0.7093490372610894 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3 696.0;1408.0;348.0;1056.0;1656.0;1044.0;1056.0;1156.0;1060.0;796.0;1156.0;1244.0;696.0;796.0;1156.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;95.0482:[C](=[C])[C](C([C])=[C])[O];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C]([C])=C1[C][C][C]C1=O;123.0439:[C](=[C])[C](C([C])=[C][C]=O)[O];125.0601:[C](=[C])[C](C([C])=[C][C]=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])[C]1C([C])=[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])[C]1C([C])=[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])[C]1C([C])=C([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])[C]1C([C])=C([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])[C]1[C][C]([C]([C])[O])C(=[C][C])C1=O;219.1372:[C](=[C])[C]1C([C])=C2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0223204 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HMUZLZVXSNTNFV 231.99135700522535 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0223204 0.762334808621715
0.7092488847275599 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5-6,10-12H,4,7-9H2,1-3H3 696.0;1504.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1392.0;1416.0;1144.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C]=O)[C];91.0535:[C]1=[C][C][C][C]([C])[C]1;93.037:[C]=[C][C]([C][C])[C]=O;95.0482:[C]=[C][C]([C][C])[C]=O;95.0864:[C](=[C])[C]C([C])([C])[C];111.0452:[C]=[C][C]1[C][C]OC1=O;123.0439:[C](=[C][C]1[C][C]OC1=O)[C];125.0601:[C]1([C]OC([C]1)=O)[C]([C])[C];135.0786:[C]1=[C][C]([C]([C])[C]([C])[C]1)[C]=O;141.0915:[C]([C])[C]([C])[C]1[C]OC([C]1)=O;161.0962:[C]1=[C][C]([C]([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1=[C][C]2[C]([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1=[C][C]2[C]([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C](=[C][C]C(=O)O[C])[C]C([C])([C])[C][C];219.1372:[C]1=[C][C]2[C]([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0350513 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWPYNNASMDSKKZ 231.9586022950044 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0350513 0.765519555147741
0.7086364837388134 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(3)15(17-14)7-4-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 696.0;348.0;1504.0;1392.0;1408.0;1244.0;1404.0;1404.0;1504.0;1144.0;1044.0;796.0;696.0;796.0;1504.0 2 57.0694:[C]([C])([C])[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]1[C][C][C][C]2C1([C])O2;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C]1[C]C(=[C][C][C]1[O])[C]=O;125.0601:[C]1[C]C(=[C][C][C]1[O])[C]=O;125.0955:[C]1[C][C][C]C2([C])C1([C])O2;135.0786:[C]1[C][C]=[C][C]C12C([C])([C])O2;161.0962:[C]1[C][C][C]2[C]=[C][C][C]C23C1([C])O3;179.1064:[C]([C])C1([C])C2([C][C]C(=[C][C]2)[C]=O)O1;180.1092:[C]([C])C1([C])C2([C][C]C(=[C][C]2)[C]=O)O1;181.1119:[C]1[C]C(=[C][C]([C][C]([C])[C])[C]1[O])[C]=O;219.1372:[C]1[C][C]([C][C])[C]2[C]=C([C][C]C23C1([C])O3)[C]=O 234.161979944 CNP0323748 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VSGKEFOPDWWPKC 231.7583176270232 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0323748 0.7585315810848409
0.7086114492797324 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(14)6-5-11-13(15)10(16)9-17-11/h5,12-13H,4,6-9H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;1404.0;696.0;1392.0;1492.0;1392.0;1416.0;1404.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C][C]=[C])=O;93.037:[C][C]=[C][C]C([C])=O;95.0482:[C][C]=[C][C]C([C])=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C]C([C]O1)=O;123.0439:C(=[C])([C]([C]=O)[C][C])O[C];125.0601:C(=[C])([C]([C]=O)[C][C])O[C];125.0955:[C]([C]=[C]O[C])[C][C]([C])[C];135.0786:[C]1[C]=[C][C](C([C])=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C([C][O])=O;161.0962:[C]1[C]=[C][C](C([C])=O)C([C])([C][C])[C]1;179.1064:[C]1[C]=C2[C](C([C]O2)=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C2[C](C([C]O2)=O)C([C])([C][C])[C]1;181.1119:[C]([C]=[C]O[C][C]=O)[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C](C([C]O2)=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0310178 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JJURWYXZUIFCGL 231.75013015114172 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0310178 0.7597450850786988
0.7077707619750886 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3 696.0;1504.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1492.0;1416.0;1392.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C][C]OC1=O;123.0439:C(=[C])([C][C][C])C(=O)O[C];125.0601:C(=[C])([C][C][C])C(=O)O[C];135.0786:[C]1[C]=C([C]([C])[C]([C])[C]1)[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:[C]1[C]=C([C]([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]=C2[C]([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C2[C]([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C]([C]=[C]C(=O)O[C])[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C]([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0327606 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UMUMRNRVJNFLPT 231.4751848444216 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0327606 0.7730142552590635
0.7070264952772047 InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17) 696.0;348.0;1856.0;1392.0;1392.0;1144.0;1392.0;1392.0;1256.0;1492.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]([C])[C]1[C][C]1;95.0864:[C]1[C][C]1C([C])([C])[C];111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]2C1([C])[C];123.0439:[C][C]=C([C][C][C])C(=O)[O];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]1[C]=C([C]2[C][C]2[C]1[C])[C]=O;141.0915:[C]([C])[C]([C])[C][C]=[C]C(=O)[O];159.0807:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)[C]=O;161.0962:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)[C]=O;179.1064:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)C(=O)[O];180.1092:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)C(=O)[O];181.1119:[C]([C])C([C])([C])[C]1[C][C]1C(=[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32[C]1[C])C(=O)[O] 234.161979944 CNP0169154 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QATLFHOGPLMQHU 231.2317737278258 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0169154 0.7501708554457976
0.7069721807912417 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3 696.0;348.0;1504.0;1404.0;1308.0;1880.0;796.0;1392.0;960.0;1504.0;1392.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])([C][C]=[C])[C]=O;95.0482:[C]([C])([C][C]=[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C][C]1;107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C]=[C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:[C]([C])([C])[C]=[C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C]C2([C])[C][C]([C][C]=C2[C]1)[O];179.1064:[C]1([C])[C]2[C]=[C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C]=[C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C][C]([C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1)[C]([C])C(=O)O3 234.161979944 CNP0179514 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UHXFRFWUSTUALX 231.2140102705689 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0179514 0.7615388250714898
0.7058334183796119 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(16)17-12/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1868.0;1404.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])=[C][C][C][C][O];95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]([C])=[C][C][C][C]O[C]=O;125.0601:[C]([C])[C]1[C][C]([C])C(=O)O1;125.0955:[C]([C])[C]([C])[C][C]([C])[C]=O;135.0786:[C]1[C][C]C([C])([C][C])[C][C]1[O];141.0915:[C]([C])[C]([C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]([C])C(=O)O[C]12;180.1092:[C]1[C]C(=[C])[C]([C])[C]2[C]([C])C(=O)O[C]12;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])C(=O)O[C]1[C];219.1372:[C]1[C][C]=C2[C][C][C]3[C]([C]([C])C(=O)O3)C2([C])[C]1 234.161979944 CNP0017761 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JUHMZHQQLBHURI 230.8415800235348 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0017761 0.7582269712976035
0.7058134379381618 InChI=1S/C15H22O2/c1-8(2)10-4-12-14(3)5-9(14)6-15(12)7-11(10)17-13(15)16/h8-12H,4-7H2,1-3H3 696.0;348.0;1392.0;1504.0;1392.0;1044.0;1144.0;1504.0;1404.0;1392.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:[C]1([C][C]1[C])[C][C][C]=O;111.0452:[C][C][C]1[C][C]OC1=O;123.0439:[C]1[C][C][C]2[C][C]1OC2=O;125.0601:[C]1[C][C][C]2[C][C]1OC2=O;125.0955:[C]([C])([C])[C]([C][C])[C]([C])[O];135.0786:[C]1[C][C]([C]([C])C1([C])[C])[C]=O;141.0915:[C]([C])([C])[C]([C])[C]([C])O[C]=O;161.0962:[C]12[C]C1([C])[C]3[C][C][C]([C][C]3[C]2)[O];179.1064:[C]12[C]C1([C])[C]([C])C3([C]2)[C][C]OC3=O;180.1092:[C]([C])([C])[C]1[C][C]C2([C])[C][C]1OC2=O;181.1119:[C]([C])([C])[C]1[C][C]C2([C])[C][C]1OC2=O;219.1372:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C]C42[C][C]1OC4=O 234.161979944 CNP0425655 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PTISNUDEVUCIFZ 230.8350454552446 57.0694_99.9;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0425655 0.7410835227344466
0.7055080502175338 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1868.0;1492.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C][C][C]=[C][C][C][O];95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]([C])C(=O)O[C][C][C]=[C];125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C]=[C][C][C][O])[C][C];135.0786:[C]([C])C1([C])[C][C][C]([C][C]1)[O];141.0915:[C]1([C])[C]([C][C][C])[C]OC1=O;161.0962:[C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]([C])C(=[C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]([C])C(=[C])[C][C]2OC1=O;181.1119:[C]([C])([C])[C]([C])[C][C]1[C]([C])C(=O)O[C]1;219.1372:[C]1[C][C]=C2[C][C]3[C]([C]C2([C])[C]1)[C]([C])C(=O)O3 234.161979944 CNP0067053 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA BEVXVUGJENXHIT 230.73516893748013 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0067053 0.7599356293203685
0.7053139755509076 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1516.0;1144.0;796.0;1592.0;796.0;1668.0;1504.0;1392.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C][C]([C][C])OC1=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C])[C]([C])[C]([C])[C][O];135.0786:[C]([C])=[C][C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]([C])[C]([C])[C]O[C]=O;161.0962:[C]1[C][C]=C2[C][C][C][C](C2([C])[C]1)[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;180.1092:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C]=C2[C][C][C]3[C]([C])C(=O)O[C]3C2([C])[C]1 234.161979944 CNP0123971 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PDQLBZJQPLHGHY 230.671697158559 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0123971 0.759821000379724
0.704823877984835 InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3 1072.0;1160.0;348.0;712.0;1068.0;796.0;448.0;808.0;1156.0;1604.0;1256.0;1056.0;808.0;708.0;708.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C][C]O[C]1[C];95.0482:[C]1=[C][C]OC1([C])[C];95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:[C]1=[C]C(=[C])OC1([C])[C];125.0955:[C]1=[C]C(=[C][C])OC1([C])[C];135.0786:[C]1=[C]C(=C([C])[C])OC1([C])[C];141.0915:[C]1[C][C](C([C])=[C][O])O[C]1[C];157.121:[C][C][C](C([C])=[C]O[C]([C])[C])[O];159.0807:[C](=[C])C1([C])[C][C][C]([C]=[C][C]=[C])O1;161.0962:[C](=[C])C1([C])[C][C][C]([C]=[C][C]=[C])O1;179.1064:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];180.1092:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];181.1119:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];219.1372:[C](=[C])C1([C])[C][C][C]([C]=C2[C]=[C]C([C])([C])O2)O1 234.161979944 CNP0173259 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZFMNPTVNDZBEHA 230.5114116101961 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0173259 0.7466019008403232
0.7044098201606038 InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3 696.0;348.0;1504.0;1408.0;1392.0;1408.0;1308.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C][C]C([C])=[C][C][O];95.0864:[C]([C][C][C])[C][C][C];111.0452:C([C])([C])=[C][C]O[C]=O;123.0439:[C]1([C])[C]([C])[C]([C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C([C])=[C]C([C]1)([C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]=[C]C2([C]1[C]([C])[C][C][C]2)[O];179.1064:[C]1[C]C([C])=[C]C2([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;181.1119:[C]1[C][C]([C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;219.1372:[C]1[C][C]=[C]C23[C]1[C]([C])[C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0406230 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXDUGGRDNCRRHY 230.375994725875 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0406230 0.76604629858251
0.7041908454476101 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3 1256.0;1244.0;348.0;1520.0;1244.0;796.0;1392.0;1244.0;696.0;1244.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C][C][C]([C])[C]1[C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C][C]C(=[C][C])[C][C];107.0502:[C]1[C]C(=[C])[C]C1([C])[O];125.0955:[C]1[C]C(=[C][C])[C]C1([C])[O];135.0786:[C]1[C]C(=[C][C])[C]([C])C1([C])[O];159.0807:[C]([C])=C1[C][C]C([C])=C([C])[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]=C([C])[C]C1=O;179.1064:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C]C2=C([C])[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0181205 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAUDFKSHOYLOOB 230.3043794305144 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0181205 0.7469174530770453
0.7040003290827113 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 348.0;1572.0;348.0;1784.0;1672.0;1572.0;1672.0;1772.0;896.0;1324.0;1324.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])([C])[C];79.0206:c([c])([c][c])[C]=O;91.0535:c([c])([c])C([C])([C])[C];95.0482:c([c])([c][O])[C]([C])[C];95.0864:[c][c][c]C([C])([C])[C];107.0502:[c]([c][c][C]([C])[C])[C]=O;111.0452:c([c])([c][c][c][O])[C]=O;123.0439:c1([c][c]c([c][c]1)[O])[C]=O;125.0955:[c]([c][c]C([C])([C])[C])[C]=O;135.0786:c([c])([c][c]C([C])([C])[C])[C]=O;157.0608:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;159.0807:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;161.0962:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;179.1064:c1([c][c]c(c([c]1)C([C])([C])[C])[O])[C]=O;219.1372:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C])[C]=O 234.161979944 CNP0303701 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H4O2+2H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DOZRDZLFLOODMB 230.2420713879247 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 15 35 957 957_CNP0303701 0.8071183230648048
0.7039246906411499 InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3 1060.0;348.0;1244.0;1504.0;696.0;1044.0;1244.0;796.0;1416.0;1504.0;696.0;1504.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])([C])[C]([C])[C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;111.0452:[C]1[C][C](C(=O)O1)[C][C];123.0439:[C]1[C]C([C])(C(=O)O1)[C][C];125.0601:[C]1[C][C](C(=O)O1)[C]([C])[C];125.0955:[C][C]C([C])([C]=O)[C]([C])[C];135.0786:[C]1[C][C]([C]=O)C([C])([C])[C]1[C];141.0915:[C]1[C]C([C])(C(=O)O1)[C]([C])[C];161.0962:[C]([C])=[C][C]1[C][C]([C]=O)C([C])([C])[C]1;179.1064:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;180.1092:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;181.1119:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;219.1372:[C]1[C][C]=[C][C]2[C]C3([C][C]OC3=O)C([C])([C])[C]12 234.161979944 CNP0224043 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWKYOCBKCDIMKI 230.21733396843467 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0224043 0.7552363414088478
0.7037372865781342 InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 1144.0;348.0;1492.0;1404.0;1392.0;1592.0;1392.0;1392.0;1056.0;1404.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C](=[C])[C]([C]([C])[C])[O];95.0864:[C][C][C](C(=[C])[C])[C];111.0452:[C](=[C])[C]([C]O[C][C])[O];123.0439:[C][C][C]1C(=[C])[C]([C]O1)[O];125.0601:[C][C][C]1C(=[C])[C]([C]O1)[O];125.0955:C(=[C])([C])[C]([C])[C]O[C][C];135.0786:[C]1[C][C]2C(=[C])[C]([C]O2)[C]1[C];141.0915:[C][C][C](C(=[C])[C])[C]([C][O])[O];161.0962:[C]([C])C1([C])[C][C][C]2C(=[C])[C]1[C]O2;179.1064:[C]1[C][C][C]2C3(C(=[C])[C]([C][C][C]13)O2)[O];180.1092:[C]([C])C1([C])[C][C][C]2C(=[C])C1([C]O2)[O];181.1119:[C]([C])C1([C])[C][C][C]2C(=[C])C1([C]O2)[O];219.1372:[C]1[C][C]([C]=[C])[C]2C3(C(=[C])[C]([C][C]C13[C])O2)[O] 234.161979944 CNP0076927 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IMIAOSAKRWYJIZ 230.15604379871064 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0076927 0.7386887717669742
0.7037301017599954 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1056.0;1044.0;960.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:[C]1[C][C]([C][C])[C]C1([C])[O];135.0786:C([C])([C])=C([C])C([C]=[C][C])=O;159.0807:[C]([C])=C1[C][C][C]([C])C([C])=[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]C([C])=[C]C1=O;179.1064:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C][C]2C([C])=[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0217516 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RHBOHEXDGUVIIY 230.15369401655505 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0217516 0.7477987772859327
0.7036403144666473 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,10-14H,4,6-7H2,1-3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:C([C])(=[C])[C]([C])O[C]=O;123.0439:[C][C]=C([C])[C]([C])O[C]=O;125.0601:C([C])(=[C])[C]OC([C][C])=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]=C([C])[C]([C]([C]1)[C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C]=C([C])[C]([C]2[C]1[C][C][C][C]2)[O];179.1064:[C]1[C]=C([C])[C]2[C]([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;181.1119:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;219.1372:[C]1[C]=C([C])[C]2[C]3[C]1[C][C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0106003 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VCBQFQQHNFVJQI 230.12432923993384 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0106003 0.7655906249826921
0.7036403144666473 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:[C](=[C])[C]OC([C][C])=O;123.0439:[C](=[C])[C]OC([C]([C])[C])=O;125.0601:C(=[C])([C])[C]OC([C][C])=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C(=[C])[C]([C]([C]1)[C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C]C(=[C])[C]([C]2[C]1[C][C][C][C]2)[O];179.1064:[C]1[C]C(=[C])[C]2[C]([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;181.1119:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;219.1372:[C]1[C]C(=[C])[C]2[C]3[C]1[C][C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0180423 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QCZOKYUBABLGDD 230.12432923993384 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0180423 0.7500352087207424
0.7034637344900252 InChI=1S/C15H22O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h8-9,13H,6-7H2,1-5H3 696.0;796.0;348.0;796.0;696.0;1244.0;1439.0;696.0;1044.0;1044.0;1244.0;696.0;796.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:c1([C])[c]oc([C])c1[C];123.0439:c1([C])[c]oc([C])c1[C]=O;125.0955:[C]([C])([C])[C]([C]=O)[C]([C])[C];135.0786:c1([C])[c]oc([C][C]([C])[C])[c]1;161.0962:[C]([C])C([C])([C]c1[c]c([C])[c]o1)[C];179.1064:[C]([C])[C]([C])[C]c1c(c([C])[c]o1)[C]=O;180.1092:[C]([C])[C]([C])[C]c1c(c([C])[c]o1)[C]=O;181.1119:[C]([C])([C])[C]1C([c]c([C][C]1[C])o[c])=O;219.1372:[C]([C])([C])[C]1C(c2c([C])[c]oc2[C]C1([C])[C])=O 234.161979944 CNP0307842 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;123.0439:[C7H6O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QUQIBYMETMROHZ 230.06657906865752 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0307842 0.7539800976344301
0.7032926636776577 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3 1191.0;1244.0;348.0;1244.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;1508.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]=[C])[C]=C([C])[C];93.037:[C]([C][C]=O)[C]=[C][C];95.0482:[C]([C]C([C])=O)[C]=[C];95.0864:[C][C]=C([C])[C]([C])[C];107.0502:[C]([C])([C][C]=O)C([C])=[C];125.0955:[C]([C]C([C])=O)C(=[C])[C][C];135.0786:[C]1[C]=C([C])[C]([C])[C]C([C]1)=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]C(C1=[C][C])=O;179.1064:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;180.1092:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;181.1119:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;219.1372:[C]([C]C([C])=O)C1=[C][C]C(=[C][C])C([C][C]1[C])=O 234.161979944 CNP0117269 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JWUVBGKPYDWLJC 230.01063065987648 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0117269 0.7337695100268306
0.70289053352083 InChI=1S/C15H22O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3 696.0;1244.0;348.0;1291.0;796.0;696.0;796.0;1244.0;348.0;796.0;1160.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C]C([C][C][C])=O;125.0955:[C]([C][C][C][C])=C([C])[C]=O;135.0786:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;161.0962:[C][C][C][C]([C])[C]1[C][C][C]=[C]C1=O;179.1064:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;180.1092:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;181.1119:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;219.1372:[C]([C][C][C]([C])[C]1[C][C][C]=[C]C1=O)=C([C])[C]=O 234.161979944 CNP0166006 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CNPHVDOJCOUUFU 229.8791146982345 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0166006 0.733043694240051
0.7016963386413942 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17) 1144.0;908.0;348.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:[C]([C][C])=C([C])[C]=O;95.0482:[C]([C][C])=C([C])[C]=O;95.0864:[C]1[C]=C([C])[C][C][C]1;123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C][C])=C([C])[C]=O;141.0915:[C]([C][C][C][C])=C([C])C(=O)[O];161.0962:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;179.1064:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];180.1092:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];181.1119:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];219.1372:[C]([C][C]C1([C])[C]2[C][C]=[C][C]1[C]2)=C([C])C(=O)[O] 234.161979944 CNP0320575 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CTORLPNPQPAKGI 229.488555359945 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0320575 0.7385659029920129
0.7000786593222603 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-6,8,10,14-17H,7H2,1-4H3 1324.0;348.0;1144.0;2384.0;2020.0;1672.0;1684.0;1572.0;1044.0;2384.0;1324.0;2020.0;1144.0;1572.0;2384.0;1244.0;796.0;896.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[c];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][C][O];95.0482:[C]([C])[C][c][c][C][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[C]1([C])[C][c][c][C]([C]1)[O];111.0452:[C]1[C][c][c][C]([C]1[O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[c][c]c([C])[c][C]([C][O])[O];125.0601:[C]1([C])[C][c][c][C]([C]1[O])[O];125.0955:[c]([C])c([c][C][C][C])[C][O];135.0786:[c]1[c]c([C])c(c([C])[c]1)[C][O];141.0915:c([C])([c])[c][C]([C]([C][C])[O])[O];157.121:c([C])([c])[c][C]([C]([C]([C])[C])[O])[O];159.0807:[c]1[c]c([C])c(c([C])c1[C][C])[C][O];161.0962:[c]1[c]c([C])c([c]c1[C]([C])[C])[C][O];179.1064:[c]1[c][c]c2c([C][C]([C])[C]([C]2[O])[O])[c]1;180.1092:[c][c]c([C])c1[c][C][C]([C])[C]([C]1[O])[O];181.1119:[C]([C])([C])[c]c1[C][C]([C])[C]([C]([c]1)[O])[O];219.1372:[c]1[c]c([C])c2c([C][C]([C])[C]([C]2[O])[O])c1[C][C] 234.161979944 CNP0304264 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H5+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA OEBHZESREHLVQJ 228.9594961792993 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0304264 0.7893329299512754
0.699451004306739 InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3 696.0;348.0;1392.0;1392.0;1592.0;1392.0;1392.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];95.0864:C(=[C])([C])C([C])([C])[C];111.0452:[C]1[C][C]([C]([C]=O)[C]1)[O];123.0439:[C]1[C][C](C([C])([C]=O)[C]1)[O];125.0601:[C]1[C][C](C([C])([C]=O)[C]1)[O];125.0955:[C]([C][C]([C])[C][C][C][O])=[C];135.0786:C1(=[C])[C][C]([C]C1([C])[C])[C]=O;141.0915:[C]([C])([C]([C][C]([C])[C])[C]=O)[O];159.0807:[C]=1[C][C]([C])[C]2[C][C][C]([C]=O)[C]2[C]1;161.0962:[C]=1[C][C]([C])[C]2[C][C][C]([C]=O)[C]2[C]1;179.1064:[C]=1[C][C]([C])[C]2[C][C]([C]([C]=O)[C]2[C]1)[O];180.1092:[C]=1[C][C]([C])[C]2[C][C]([C]([C]=O)[C]2[C]1)[O];181.1119:[C]1[C][C](C2([C]C([C])([C])[C][C]12)[C]=O)[O];219.1372:[C]=1[C][C][C]2[C][C](C3([C]C([C])([C])C1[C]23)[C]=O)[O] 234.161979944 CNP0357353 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PDQCQIKOOSJLFX 228.75422270864772 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0357353 0.7399617234903334
0.6979394891068051 InChI=1S/C15H22O2/c1-9-8-11(16)13-14(3,4)12(17)6-7-15(13,5)10(9)2/h8,12-13,17H,2,6-7H2,1,3-5H3 1256.0;1044.0;348.0;1592.0;796.0;696.0;1308.0;1392.0;1856.0;1539.0;1756.0;1044.0;696.0;1308.0;1856.0;1244.0;796.0;1044.0;1044.0;960.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C]=O)[C]=[C];91.0535:C([C])(=[C])C(=[C])[C][C];93.037:C([C])(=[C][C]=O)[C]=[C];95.0482:C([C])(=[C][C]=O)[C]=[C];95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C([C])(=[C]C([C])=O)[C]=[C];111.0452:[C]([C]=O)C([C])([C])[C][O];117.0714:C1([C])=[C][C][C][C]([C])C1=[C];125.0601:C([C])([C]C([C])([C])[C][O])=O;125.0955:[C]1[C][C]([C]([C])[C][C]1[C])[O];135.0786:C1([C])=[C]C([C][C]([C])C1=[C])=O;141.0915:C([C])([C]C([C])([C])[C]([C])[O])=O;157.121:[C][C][C](C([C])([C])[C]C([C])=O)[O];159.0807:[C]1=[C]C([C]([C]([C])[C])[C]([C])C1=[C])=O;161.0962:[C]([C])C1([C])C(=[C])C([C])=[C]C([C]1)=O;179.1064:[C]1[C][C]([C]([C])[C]([C]=O)C1([C])[C]=[C])[O];180.1092:[C]1[C][C]([C]([C])[C]([C]=O)C1([C])[C]=[C])[O];181.1119:[C]1[C][C](C([C])([C])[C](C([C])=O)[C]1[C])[O];219.1372:[C]1[C][C](C([C])([C])[C]2C([C]=[C]C(=[C])C12[C])=O)[O] 234.161979944 CNP0337992 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA MGYFDYDNOJDWGH 228.2598843167601 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0337992 0.7421618469489365
0.6975135616165193 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9-10,12,17H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1772.0;1572.0;1572.0;348.0;1772.0;1672.0;896.0;1324.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[C]([C][C]([C])[c][c][O])[C]=O;125.0601:[C]([C][C]([C])[c][c][O])[C]=O;125.0955:[C]([C][C]([C])[c])C([C][C])=O;135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C]=O;161.0962:[c]([c]c([C])[c])[c][C]([C])[C][C][C]=O;179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C]=O)[O];180.1092:[C]([C][C]([C])c([c])[c][O])C([C]([C])[C])=O;181.1119:[C]([C][C]([C])c([c])[c][O])C([C]([C])[C])=O;219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]C([C][C])=O)[O] 234.161979944 CNP0221869 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NJCAREDQTSPWPA 228.1205854789993 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0221869 0.8225466020644704
0.6969521171672495 InChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3 696.0;348.0;1492.0;1392.0;1392.0;1492.0;1492.0;1392.0;1392.0;1144.0;796.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C][C][C]([C])[C][C]=[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];125.0955:[C]([C])C([C])([C][C][C])[C][O];135.0786:[C]1=[C]C(C([C])([C])[C]1[C][C])=O;141.0915:C([C])([C][C]([C])[C]=O)([C][O])[C];159.0807:[C]1=[C]C(C2([C])[C][C]([C])[C]([C])[C]12)=O;161.0962:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;179.1064:[C]1=[C]C(C2([C])[C]C([C])([C][O])[C][C]12)=O;180.1092:[C]1=[C]C(C2([C])[C]C([C])([C][O])[C][C]12)=O;181.1119:[C]=[C]C([C]([C])[C]C([C])([C][O])[C][C])=O;219.1372:[C]1[C][C]C23[C]=[C]C(C3([C])[C]C([C])([C][O])[C]12)=O 234.161979944 CNP0316166 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NJGZFBDZQNEJEN 227.9369660577732 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0316166 0.7384465076916339
0.696581025320106 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 1256.0;1244.0;348.0;1244.0;796.0;1056.0;1044.0;696.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]([C])=[C]C([C][C]=[C])=O;125.0955:[C]1[C][C]([C]=[C])[C]C1([C])[O];135.0786:C([C])([C])=C([C])C([C][C]=[C])=O;159.0807:[C]([C])=C1[C][C][C]([C])C(=[C])[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]C(=[C])[C]C1=O;179.1064:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C][C]2C(=[C])[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0214268 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ITIGZFMSPAFZAE 227.8156011208096 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0214268 0.7383124325197491
0.6965293955811277 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1592.0;796.0;1768.0;1504.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C]([C])[C][C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]=1[C][C][C]([C])[C][C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C([C])(=[C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]=1[C][C]C2([C])[C][C]([C][C][C]2[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]=1[C][C]C2([C])[C][C]3[C]([C][C]2[C]1)[C]([C])C(=O)O3 234.161979944 CNP0295257 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TZQBXGMUUIPSOJ 227.7987157053396 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0295257 0.7497107144723794
0.6946688071675243 InChI=1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3 696.0;348.0;1404.0;1392.0;1504.0;1392.0;1392.0;1392.0;1404.0;1404.0;1392.0;1504.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0482:[C][C]=C1[C]O[C][C]1;95.0864:[C]([C]=[C])[C][C]([C])[C];107.0502:[C]([C]=C1[C]O[C][C]1)[C];111.0452:C1(=[C])[C]O[C]([C]1)O[C];123.0439:[C](=[C])[C]1[C](O[C])O[C][C]1;125.0601:[C][C]=C1[C]O[C]([C]1)O[C];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1;141.0915:[C][C][C][C]1[C]O[C]([C]1)O[C];161.0962:[C]1[C]=C2[C]O[C][C]2[C]([C][C][C])[C]1;179.1064:[C]1[C]=C2[C]O[C]3[C]2C([C][C])([C]O3)[C]1;180.1092:[C]1[C]=C2[C]O[C]3[C]2C([C][C])([C]O3)[C]1;181.1119:[C]([C]=C1[C]O[C]([C]1)O[C])[C][C]([C])[C];219.1372:[C]1[C]=C2[C]O[C]3[C]2C4([C][C][C][C]([C])[C]14)[C]O3 234.161979944 CNP0110606 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VPPKLPHBKTZWEF 227.19021353190087 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0110606 0.7439849624514666
0.6942545269668253 InChI=1S/C15H22O2/c1-8-3-4-12-10(5-8)9-6-11(9)13-7-17-14(16)15(12,13)2/h8-13H,3-7H2,1-2H3 696.0;348.0;1504.0;796.0;1392.0;1044.0;1144.0;1404.0;1404.0;1404.0;1504.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C][C]([C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:[C]1[C][C]1[C][C]O[C]=O;123.0439:[C]1[C][C]1[C]2[C]OC([C]2)=O;125.0601:[C]1[C][C]1[C]2[C]OC([C]2)=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]12[C][C]1[C]C([C])([C][C]2)[C]=O;141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]12[C][C]1[C]C([C])([C]([C])[C]2[C])[C]=O;179.1064:[C]12[C][C]1[C]3[C]OC(C3([C])[C]([C])[C]2)=O;180.1092:[C]12[C][C]1[C]3[C]OC(C3([C])[C]([C])[C]2)=O;181.1119:[C]1[C][C][C][C][C]1C2([C])[C][C]OC2=O;219.1372:[C]1[C][C][C][C]2[C]3[C][C]3[C]4[C]OC(C4([C])[C]12)=O 234.161979944 CNP0332694 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBOYMXKAMDFKCP 227.0547239197465 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0332694 0.7350115031324365
0.6938379576503096 InChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3 696.0;1244.0;348.0;1320.0;1044.0;1044.0;1044.0;1044.0;1156.0;896.0;796.0;1156.0;1044.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C]C([C])=[C][C])[C];93.037:[C](=[C])[C]=C([C])[C]=O;95.0482:[C][C]C(C([C])=[C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C])[C]=C([C])C([C])=O;117.0714:[C](=[C]C([C])=[C][C])[C]=[C][C];125.0955:[C]1[C]C([C]=[C]C1([C])[C])=O;135.0786:[C](=[C]C([C])=[C][C][O])[C]=[C][C];159.0807:[C](=[C]C([C])=[C][C])[C]=C([C])C([C])=O;161.0962:[C](=[C]C([C])=[C])[C]=C([C])C([C][C])=O;179.1064:[C](=[C]C([C])=[C][C][O])[C]=C([C])C([C])=O;180.1092:[C](=[C]C([C])=[C][C][O])[C]=C([C])C([C])=O;219.1372:[C](=[C][C]=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O 234.161979944 CNP0164178 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BVUBYYWRFBEIET 226.91848565628408 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;219.1372_35.1 15 35 957 957_CNP0164178 0.7347693742208261
0.693324249298386 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17) 1144.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;796.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:[C][C][C]([C][C])C(=[C])C(=O)[O];161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];181.1119:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])C(=[C])C(=O)[O] 234.161979944 CNP0215633 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UJQGVDNQDFTTLZ 226.75047824186956 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0215633 0.7328392408339305
0.693005745089088 InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3 696.0;1244.0;348.0;1903.0;1244.0;796.0;1492.0;1244.0;960.0;796.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C][C]1)=O;91.0535:[C]1([C])[C]([C])[C][C][C]1;93.037:C([C])(=[C])C([C][C])=O;95.0482:[C]1([C])[C][C][C]C1=O;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[C]1([C])[C][C]([C]C1=O)[C];125.0955:[C]([C])([C])[C][C]C([C][C])=O;135.0786:[C]([C])=[C][C]1[C]([C])C([C][C]1)=O;161.0962:[C]([C])[C]1[C]C(C([C])=[C][C][C]1[C])=O;179.1064:C([C])(=[C][C]1[C]([C])C([C][C]1)=O)C([C])=O;180.1092:C([C])(=[C][C]1[C]([C])C([C][C]1)=O)C([C])=O;181.1119:[C]([C])([C])[C]([C][C]=O)[C][C]C([C][C])=O;219.1372:[C]([C])[C]1[C]C(C([C])=[C][C]2[C]([C])C([C][C]12)=O)=O 234.161979944 CNP0333896 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ROSDDZANWHTUAA 226.64631199951836 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0333896 0.7271111438042857
0.6926716215085185 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1756.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];111.0452:[C]([C])([C])C(=[C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]([C])[C]1[C]2;123.0439:[C]([C][C][C])C(=[C])C(=O)[O];125.0601:[C]([C][C][C])C(=[C])C(=O)[O];135.0786:[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;141.0915:[C]([C])[C][C][C]([C])[C]C(=O)[O];159.0807:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;161.0962:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;179.1064:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2C(=O)[O];180.1092:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2C(=O)[O];181.1119:[C]([C])C([C])([C])[C]([C][C]=[C]C(=O)[O])[C];219.1372:[C]1[C][C][C]([C])C23[C][C]=C([C]([C][C]12)[C]3)C(=O)[O] 234.161979944 CNP0278815 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MQVGALKWIAYYHR 226.5370374692207 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0278815 0.7420704944868878
0.6926716215085185 InChI=1S/C15H22O2/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(15)12(9)11/h4,8-9,11-13H,5-7H2,1-3H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1756.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])([C])[C][C][C][C];111.0452:C(=[C])([C][C][C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]1C2([C])[C];123.0439:C(=[C])([C][C][C][C])C(=O)[O];125.0601:C(=[C])([C][C]([C])[C])C(=O)[O];135.0786:[C]1[C]=C([C]2[C][C]1[C]2[C])[C]=O;141.0915:[C]([C])([C])[C][C][C][C]C(=O)[O];159.0807:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])[C]=O;161.0962:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])[C]=O;179.1064:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])C(=O)[O];180.1092:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])C(=O)[O];181.1119:[C][C][C]([C]([C])[C])[C][C]C(=[C])C(=O)[O];219.1372:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C][C])C(=O)[O] 234.161979944 CNP0282193 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWRXXWMFSVYUSF 226.5370374692207 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0282193 0.7416215333204109
0.6922454449458584 InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3 696.0;348.0;1404.0;1392.0;1392.0;1392.0;1404.0;1416.0;1404.0;1516.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C]C(=[C])[C][C])[C];111.0452:C(=[C])([C])[C][C]O[C]=O;123.0439:C(=[C])([C])[C][C]C(=O)O[C];125.0601:[C][C][C][C]1[C][C]OC1=O;125.0955:[C]([C][C][C][C]=O)[C]([C])[C];135.0786:[C]1[C]C(=[C])[C]([C])[C]([C]1)[C]=O;141.0915:[C]([C][C][C]C(=O)[O])[C]([C])[C];161.0962:[C]1[C]C(=[C])[C]([C])C([C][C])([C]1)[C]=O;179.1064:[C]1[C]C(=[C])[C]2[C]OC(C2([C][C])[C]1)=O;180.1092:[C]1[C][C]C2([C][C]OC2=O)[C]C1([C])[C];181.1119:[C]1[C][C]C2([C][C]OC2=O)[C]C1([C])[C];219.1372:[C]1[C]C(=[C])[C]2[C]OC(C32[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0411324 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SDYJYMBMSYYZIC 226.3976571727773 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0411324 0.7415114272063196
0.6918476818846359 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3 1144.0;1244.0;348.0;1903.0;1244.0;796.0;1044.0;1044.0;696.0;796.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C]=O)[C];91.0535:C([C])([C])=C([C])[C][C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C][C][C]([C])C([C])=[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:[C]([C]C([C])=O)[C]C([C])=[C];135.0786:C([C])([C])=C([C])C([C]=[C][C])=O;161.0962:[C]1[C][C]([C])C([C])=[C]C(C1=[C][C])=O;179.1064:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;180.1092:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;181.1119:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;219.1372:[C]([C]C([C])=O)[C]1[C][C]C(=[C][C])C([C]=C1[C])=O 234.161979944 CNP0278177 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XXFPSLVWNRANRW 226.26756946208428 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0278177 0.7289220208173633
0.6911202985885807 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3 696.0;1592.0;348.0;1044.0;1856.0;1592.0;1392.0;1492.0;1044.0;1044.0;796.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=C([C]=O)[C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C][C][C]([C]([C])[C])[C];107.0502:C([C])(=[C][C]=O)[C]([C])[C];123.0439:[C]([C])=C([C]=O)[C][C][C]=O;125.0601:[C]([C])=C([C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]([C])[C][C][C]=O;135.0786:C1([C])=[C][C][C]([C]=O)C1([C])[C];161.0962:[C]1[C][C][C]2[C]=C([C])C1([C])[C]2[C]=O;179.1064:[C]([C])C1([C])C([C])=C([C]=O)[C][C]1[C]=O;180.1092:[C]([C])C1([C])C([C])=C([C]=O)[C][C]1[C]=O;181.1119:[C][C][C]([C]([C])[C])[C]([C][C]=O)[C][C]=O;219.1372:[C]1[C][C]([C][C])[C]2C([C]=O)=C([C])C1([C])[C]2[C]=O 234.161979944 CNP0338292 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VQXZGZPEZBQXFZ 226.02968003240895 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0338292 0.7248954522030053
0.6907828676242214 InChI=1S/C15H22O2/c1-9-6-12(16)10(2)15(9,5)11-7-14(3,4)8-13(11)17/h6,10-11H,7-8H2,1-5H3 696.0;1244.0;348.0;1244.0;796.0;1044.0;796.0;448.0;796.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C][C])=O;93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])=[C]C([C][C])=O;95.0864:C([C])(=[C])[C]([C])[C][C];107.0502:[C]1=[C]C([C]([C])[C]1[C])=O;125.0955:C1([C])=[C]C([C]([C])[C]1[C])=O;135.0786:C1([C])=[C]C([C]([C])C1([C])[C])=O;161.0962:[C](=[C])[C]([C])[C]1[C]C([C])([C])[C]C1=O;179.1064:C1([C])=[C]C([C]([C])C1([C])[C]C([C])=O)=O;180.1092:C1([C])=[C]C([C]([C])C1([C])[C]C([C])=O)=O;181.1119:[C]1([C]C([C])([C])[C]C1=O)[C]([C])[C][C]=O;219.1372:[C]1=[C]C([C]([C])C1([C])[C]2[C]C([C])([C])[C]C2=O)=O 234.161979944 CNP0264887 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QXVKQZFXJUOIBM 225.91932382805072 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0264887 0.7253723452999021
0.690615069082134 InChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2 1244.0;712.0;1156.0;1244.0;1044.0;1044.0;1256.0;1592.0;1156.0;1592.0;696.0;796.0;1308.0;1144.0;796.0;696.0;696.0 2 79.0206:[C](=[C])[C]([C])[C][O];91.0535:[C]1[C]C(=[C])[C]([C]1)[C];93.037:[C]([C])[C]([C]=[C])[C][O];95.0482:[C]([C])[C]([C]=[C])[C][O];95.0864:[C]([C])[C]C(=[C])[C][C];107.0502:[C]([C])[C](C(=[C])[C])[C][O];111.0452:C(=[C])([C][O])[C][C]([C])[O];117.0714:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C];125.0601:C(=[C])([C][O])[C]([C])[C]([C])[O];125.0955:[C]([C][C]=[C])[C]C(=[C])[C][O];135.0786:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C][O];141.0915:[C]([C][C])[C](C(=[C])[C][O])[C][O];161.0962:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];179.1064:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];180.1092:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];181.1119:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];219.1372:[C]1[C]C(=[C])[C]2[C]1[C][C][C][C](C(=[C])[C][O])[C]2[O] 234.161979944 CNP0152263 C15H22O2 79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H20O2-H]+ UHFFFAOYSA WKISBWAEMCVJQO 225.8644456095186 79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0152263 0.7233455445134291
0.6904324651638534 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)12(6-5-10(3)16)13(15)7-14(11)17/h12-13H,5-8H2,1-4H3 1191.0;1244.0;348.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;1492.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1([C])[C]([C][C]=O)[C]1[C];125.0955:[C]([C]C([C])=O)[C]1[C][C]1[C];135.0786:[C]1[C]C2([C])[C]([C])[C]2[C]C1=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]([C])=C1[C]C2([C])[C]([C])[C]2[C]C1=O;179.1064:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];180.1092:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];181.1119:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];219.1372:[C]([C]C([C])=O)[C]1[C]2[C]C(C([C]C12[C])=[C][C])=O 234.161979944 CNP0202874 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBAWTHOTVUOCMB 225.80472531870103 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0202874 0.7243151552412631
0.6898618478780885 InChI=1S/C15H22O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,12-13,15H,5-7H2,1-4H3 696.0;1592.0;348.0;1244.0;1408.0;1044.0;1144.0;1044.0;960.0;796.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]1[C]C(=[C][C])[C][C]1;93.037:[C]1[C][C][C][C]1[C]=O;95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]1[C]C(=[C][C])[C][C]1;107.0502:C1([C])=[C][C][C][C]C1=O;125.0955:[C]([C])([C])[C][C]C([C][C])=O;135.0786:[C]1[C]C(=[C][C])[C][C]1C([C])=O;161.0962:[C][C]C1=C([C])C([C][C]([C][C])[C]1)=O;179.1064:[C]1[C]C(=C([C])C([C])=O)[C][C]1C([C])=O;180.1092:[C]1[C]C(=C([C])C([C])=O)[C][C]1C([C])=O;181.1119:[C]([C])([C])[C]([C][C]=O)[C][C]([C])C([C])=O;219.1372:[C]1[C]C2=C([C])C([C][C]([C][C])[C]2[C]1C([C])=O)=O 234.161979944 CNP0108064 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QBQZETQUVCAZHT 225.61810593740697 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0108064 0.7252415213559722
0.6893230807148854 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;1772.0;1572.0;1572.0;696.0;1772.0;796.0;896.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]([C])([C])[C]([C])[c][c];107.0502:[c]1[c]c([C])[c][c]c1[O];123.0439:[C]([C]C([C])=O)[C][c][c][O];125.0601:[C]([C]C([C])=O)[C][c][c][O];125.0955:[C]([C])([C])[C]([C])[c]c([c])[O];135.0786:[c]1[c]c([C])[c]c([C][C])c1[O];141.0915:[C]([C]C([C])=O)[C][c]c([c])[O];161.0962:[c]1[c]c([C])[c]c([C]([C])[C][C])c1[O];179.1064:[C]([C]C([C])=O)[C]c1[c][c][c][c]c1[O];180.1092:[C]([C]C([C])=O)[C]([C]([C])[C])[c]c([c])[O];181.1119:[C]([C]C([C])=O)[C]([C]([C])[C])[c]c([c])[O];219.1372:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c][c]c1[O] 234.161979944 CNP0243489 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UFWXDPOVAJYDEP 225.44190308276723 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0243489 0.8252861516544616
0.6892724511668866 InChI=1S/C15H22O2/c1-8-10-4-5-14(2)6-9-7-15(9,3)12(14)11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1144.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]12[C][C][C]C2([C])[C]1;95.0482:[C]1[C]C1([C])[C][C][O];95.0864:[C]12[C][C][C]C2([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1[C]C1([C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C][C]([C]2[C]1[C][C]3[C]C32[C])[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]2[C]C(=O)O[C]2[C]3C1([C])[C][C]4[C]C43[C] 234.161979944 CNP0419738 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DXIBNMIMMBDQQP 225.42534477800075 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0419738 0.7313829109116484
0.6882514421648079 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-13H,1,4-8H2,2-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0482:[C]([C])C(=[C])[C][C][O];95.0864:[C]1[C][C][C][C]C1=[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])C(=[C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C][C]2[C][C][C][C]([C]2C1=[C])[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]C2([C])[C][C][C]3[C]C(=O)O[C]3[C]2C1=[C] 234.161979944 CNP0150525 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VVFHGZOZXJXSNR 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0150525 0.7383379400131381
0.6882514421648079 InChI=1S/C15H22O2/c1-10-11-6-9-14(2)7-4-5-8-15(14,3)12(11)17-13(10)16/h5,8,10-12H,4,6-7,9H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C][C]([C])[C]1;95.0482:[C]([C])=[C][C]([C])[C][O];95.0864:[C]=1[C][C][C][C]([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=[C][C]([C])[C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]=1[C][C][C]2[C][C][C][C](C2([C])[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];219.1372:[C]=1[C][C]C2([C])[C][C][C]3[C]C(=O)O[C]3C2([C])[C]1 234.161979944 CNP0194976 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XYRPFQSMNZIRED 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0194976 0.7489011946228703
0.6882514421648079 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,10-13H,4,6-8H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C]([C])[C][C]1;95.0482:[C]([C])=C([C])[C][C][O];95.0864:[C]=1[C][C][C]([C])[C][C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=C([C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]=1[C][C]C2([C])[C][C][C][C]([C]2[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]=1[C][C]C2([C])[C][C][C]3[C]([C])C(=O)O[C]3[C]2[C]1 234.161979944 CNP0258389 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IXDWMLXBELBEAC 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0258389 0.7495084645141291
0.6854944500779314 InChI=1S/C15H22O2/c1-9-7-10(16)12-13(2,3)8-14(4)11(17)5-6-15(9,12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 696.0;348.0;1492.0;1392.0;1492.0;1492.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:C([C])([C])([C][C][C])[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];125.0955:C([C])([C])([C][C]([C])[C]=O)[C];135.0786:[C]1=[C]C([C]([C])C1([C][C])[C])=O;159.0807:[C]1=[C]C([C]([C])C12[C]([C])[C][C][C]2)=O;161.0962:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;179.1064:[C]1=[C]C([C]([C])C12[C]([C])[C][C]([C]2)[O])=O;180.1092:[C]1=[C]C([C]([C])C12[C]([C])[C][C]([C]2)[O])=O;181.1119:[C]=[C]C([C]([C])[C]C([C])([C])[C][C][O])=O;219.1372:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C]([C][C]C132)[O])=O 234.161979944 CNP0365250 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GFYRIASLJUKILU 224.18975615610296 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0365250 0.7325611033063544
0.6852320120126414 InChI=1S/C15H22O2/c1-9-4-5-10-14(3)11-8-15(9,10)7-6-13(11,2)17-12(14)16/h9-11H,4-8H2,1-3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])[C][C]([C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C]1([C])[C][C]([C])C(=O)O1;123.0439:[C]1([C])[C]C([C])([C])C(=O)O1;125.0601:C1([C])([C])[C][C]([C])C(=O)O1;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C][C]([C])[C][C]1[C]([C])[C]=O;141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]([C])[C]2[C][C]1[C]C2([C])[C]=O;179.1064:[C]1[C]C2([C])[C]3[C][C]1[C]C3([C])C(=O)O2;180.1092:[C]1[C]C2([C])[C]3[C][C]1[C]C3([C])C(=O)O2;181.1119:[C]1[C]C([C])([C][C][C]1[C]([C])[C])O[C]=O;219.1372:[C]1[C][C]C23[C][C]C4([C])[C]([C]2)C([C])([C]13)C(=O)O4 234.161979944 CNP0426450 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WUFIZMHVIQSMPZ 224.1039262476963 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0426450 0.7294436040973109
0.6851033816263378 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1592.0;796.0;1504.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C][C]C1=[C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:C(=[C])([C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C][C]2[C][C]([C][C][C]2C1=[C])[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C][C]2C1=[C])[C]C(=O)O3 234.161979944 CNP0193646 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YYJRTJYCOMIDIC 224.06185790573323 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0193646 0.7355253257307164
0.6844480712866439 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17) 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0439:C(=[C])([C]([C])[C][C])C(=O)[O];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C]C(=[C])C(=O)[O])[C][C];159.0807:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];181.1119:[C][C][C][C]([C])[C][C][C]C(=[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)C(=[C])C(=O)[O] 234.161979944 CNP0242481 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SGZOYHLQNUSAIL 223.84753980987435 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0242481 0.7356503829328018
0.6844480712866439 InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17) 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:[C](=[C][C]([C])[C])[C]=O;95.0482:[C](=[C][C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;107.0502:[C](=[C][C]([C][C])[C])[C]=O;111.0452:[C](=[C][C]([C])[C])C(=O)[O];117.0714:[C]=[C][C]1[C][C][C]([C])[C][C]1;123.0439:[C](=[C][C]([C])[C][C])C(=O)[O];125.0601:[C](=[C][C]([C][C])[C])C(=O)[O];141.0915:[C](=[C][C][C][C][C][C])C(=O)[O];159.0807:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)[C]=O;161.0962:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)[C]=O;179.1064:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)C(=O)[O];180.1092:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)C(=O)[O];181.1119:[C][C][C][C]([C])[C][C][C][C]=[C]C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C][C]([C]=[C]C(=O)[O])[C]C2=[C]1 234.161979944 CNP0317476 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CFUISBDJXHZKJK 223.84753980987435 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0317476 0.7292167241924693
0.6840386741275218 InChI=1S/C15H22O2/c1-9-6-11-5-4-10(2)15(11)8-14(3,13(16)17)7-12(9)15/h10-12H,1,4-8H2,2-3H3,(H,16,17) 696.0;348.0;1392.0;1492.0;1244.0;1592.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:C([C])([C])([C][C])C(=O)[O];117.0714:[C]1[C][C][C]2[C]1[C]C(=[C])[C]2;123.0439:[C]1[C]C([C])([C][C]1)C(=O)[O];125.0601:[C](=[C])[C][C][C]([C])C(=O)[O];141.0915:[C]([C])([C])[C][C][C]([C])C(=O)[O];159.0807:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)[C]=O;161.0962:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)[C]=O;179.1064:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)C(=O)[O];180.1092:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)C(=O)[O];181.1119:[C]1[C][C]C2([C]C([C])([C][C]2)C(=O)[O])[C]1;219.1372:[C]1[C][C]C23[C]C([C])([C][C]3C(=[C])[C][C]12)C(=O)[O] 234.161979944 CNP0356905 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JVNVDDIKCOCXJF 223.71364718789303 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0356905 0.7268308859871031
0.6834280327287684 InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17) 696.0;348.0;1392.0;1044.0;1144.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C]([C])[C]C(=[C])C(=O)[O];117.0714:[C]1[C][C]([C])[C]2[C][C]=[C][C]12;123.0439:[C]([C]=C([C][C])C(=O)[O])[C];125.0601:[C]([C]=C([C][C])C(=O)[O])[C];141.0915:[C]([C]=[C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)[C]=O;161.0962:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)[C]=O;179.1064:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)C(=O)[O];180.1092:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)C(=O)[O];181.1119:[C]([C]=C([C][C])C(=O)[O])[C]C([C])([C])[C];219.1372:[C]1[C][C]C23[C]C([C])([C])[C][C]3[C]=C([C]12)C(=O)[O] 234.161979944 CNP0087190 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCFDRCCHOOORSB 223.51393799072915 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0087190 0.7347388594301424
0.6833318723678067 InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3 1144.0;348.0;1604.0;796.0;1044.0;1044.0;1044.0;1404.0;1504.0;1392.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]1([C])[C][C]([C][C]1)[O];95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1[C][C]2[C]([C]C(=O)O2)[C]1;125.0601:[C]([C])[C]1[C][C]([C])OC1=O;125.0955:[C]1([C])[C][C]([C]([C][C])[C]1)[O];135.0786:[C]([C][C]C(=[C])[C])[C]([C])[C]=O;141.0915:[C]([C])[C]C(=O)O[C][C][C][C];179.1064:[C]1[C][C][C][C]2[C][C][C]3[C]2[C]1C(=O)O3;180.1092:[C]([C])[C]1[C]2[C]([C])[C]([C])[C][C]2OC1=O;181.1119:[C]([C])[C]1[C]2[C]([C])[C]([C])[C][C]2OC1=O;219.1372:[C]1[C][C]([C][C]2[C]([C])[C][C]3[C]2[C]1C(=O)O3)[C]=[C] 234.161979944 CNP0346210 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RDYUBCVSUYWYDA 223.48248891353612 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0346210 0.7336405304353849
0.682273496992122 InChI=1S/C15H22O2/c1-13(2)5-4-6-14(3)8-7-9-11(10(8)13)15(9,14)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])[C]C([C])([C])[C];111.0452:[C]1([C])[C]([C])[C]1C(=O)[O];117.0714:[C]12[C][C]3[C]([C]1)[C]3C2([C])[C];123.0439:[C]1[C][C]2[C]([C]1)[C]2C(=O)[O];125.0601:[C]1[C]C1(C(=O)[O])[C]([C])[C];135.0786:[C]12[C][C]3[C]([C]1)C3([C]=O)[C]2[C];159.0807:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;161.0962:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;179.1064:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31C(=O)[O];180.1092:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31C(=O)[O];181.1119:[C]([C])C([C])([C])[C][C]1[C]([C])[C]1C(=O)[O];219.1372:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])C42C(=O)[O] 234.161979944 CNP0204339 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NFPKGQOIPZZCMT 223.13634910544667 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0204339 0.7196911999487065
0.682106335266927 InChI=1S/C15H22O2/c1-13(2)9-12-11(10-16)5-4-6-14(3)7-8-15(12,13)17-14/h4-6,12,16H,7-10H2,1-3H3 696.0;348.0;1392.0;1404.0;1404.0;1392.0;1244.0;1504.0;1156.0;1044.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C]=[C])=C([C][O])[C];95.0864:C([C])([C])([C])[C]([C])[C];125.0601:[C]([C]=[C][C]([C])[O])=[C][C][O];125.0955:[C]([C])([C])[C]([C])O[C]([C])[C];135.0786:[C]1[C][C]([C])OC12[C][C][C]2[C];141.0915:[C]([C]=[C]C([C])([C])[O])=[C][C][O];159.0807:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C])O2;161.0962:[C]=1[C]=[C]C2([C])[C][C][C]([C]([C])[C]1)O2;179.1064:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C][O])O2;180.1092:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C][O])O2;181.1119:[C]1[C][C]([C])OC12[C]([C][C]2[C])[C][C][O];219.1372:[C]=1[C]=[C]C2([C])[C][C]C3([C]([C][C]3[C])C1[C][O])O2 234.161979944 CNP0211428 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWVYJGDLHSWPSM 223.0816791567609 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0211428 0.7371229412325037
0.6818182003360918 InChI=1S/C15H22O2/c1-10-4-3-6-14(2)9-12(13(16)17)11-5-7-15(10,14)8-11/h9-11H,3-8H2,1-2H3,(H,16,17) 696.0;348.0;1392.0;1392.0;1244.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];95.0864:[C]1[C][C][C][C]1[C][C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.0439:C(=[C][C]([C])[C])([C])C(=O)[O];125.0601:[C]([C])[C]([C])[C]=[C]C(=O)[O];141.0915:[C][C][C][C]([C])[C]=[C]C(=O)[O];159.0807:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;161.0962:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;179.1064:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2C(=O)[O];180.1092:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2C(=O)[O];181.1119:[C]([C])[C]([C])[C]=C([C]([C][C])[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1)C(=O)[O] 234.161979944 CNP0396468 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LJSZMAJFLHJWJE 222.98744513360197 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0396468 0.7356599918025686
0.681709001431154 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-12(13(16)17)10-5-7-15(11,14)9-10/h8,10-11H,3-7,9H2,1-2H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1492.0;1392.0;1256.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];111.0452:[C]([C])([C])C(=[C])C(=O)[O];117.0714:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.0439:[C]([C])C(=[C][C][C])C(=O)[O];125.0601:[C]([C])C(=[C][C][C])C(=O)[O];135.0786:[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;159.0807:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;161.0962:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;179.1064:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)[O];180.1092:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)[O];181.1119:[C]([C][C][C]([C])[C])[C][C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]([C])C23[C][C][C]([C]2)C(=[C][C]13)C(=O)[O] 234.161979944 CNP0220484 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KXVCZWQOMYHQSO 222.9517318234975 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0220484 0.7355954941789985
0.6815962880932644 InChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3 1144.0;1492.0;348.0;1244.0;1244.0;1044.0;796.0;1044.0;960.0;796.0;696.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C][C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C](=[C])[C][C]1[C]([C])O1;95.0482:[C](=[C])[C][C]1[C]([C])O1;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C][C]1[C]([C])O1)[C]=O;123.0439:C(=[C])([C][C]1[C]([C])O1)[C]=O;125.0601:C(=[C])([C][C]1[C]([C])O1)[C]=O;125.0955:[C]([C])C1([C])[C]([C][C]=[C])O1;135.0786:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;141.0915:[C]([C])C1([C])[C]([C][C][C]=O)O1;161.0962:[C](=[C][C]1[C]C1([C])[C])[C][C]2[C]([C])O2;179.1064:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;180.1092:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;181.1119:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;219.1372:[C]1[C][C]C2([C])[C]([C]C(=[C][C]3[C]1[C]3[C])[C]=O)O2 234.161979944 CNP0342255 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FSJLFSAGQWYUAY 222.9148691242676 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0342255 0.7409669636662506
0.6810986653907682 InChI=1S/C15H22O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10H,4-9H2,1-3H3 696.0;348.0;1492.0;1592.0;1392.0;1492.0;1392.0;1144.0;1044.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C]([C])C([C])=O;107.0502:C1([C]C([C])([C])[C][C]1)=O;111.0452:[C]([C][C]=O)[C]([C])[C]=O;123.0439:[C]([C][C]=O)[C]([C])C([C])=O;125.0601:[C]([C][C]=O)[C]([C])C([C])=O;125.0955:C1([C]C([C])([C])[C][C]1[C])=O;135.0786:[C]1[C][C][C]2[C][C]C([C]1[C]2)=O;161.0962:[C]1[C][C]2[C]([C])[C]C([C]2[C][C]1[C])=O;179.1064:[C]1[C][C]C2([C][C]C(C1([C])[C]2)=O)[C]=O;180.1092:[C]1[C][C]C2([C][C]C(C1([C])[C]2)=O)[C]=O;181.1119:[C]([C][C]C([C])([C])[C][C]=O)[C]([C])[C]=O;219.1372:[C]1[C][C]2[C]([C])[C]C(C32[C][C]C(C1([C])[C]3)=O)=O 234.161979944 CNP0237428 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FGHWBFRAAVLHJZ 222.7521224932516 57.0694_99.9;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0237428 0.7114404918162085
0.680626472269843 InChI=1S/C15H22O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12,15,17H,5,7H2,1-4H3 1060.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])([C])C(=[C])[C][C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C])C(=[C])[C]([C][C][C])[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]([C])([C])[C]1[C]C(C([C])=C1[C]=[C])=O;161.0962:[C]([C])([C])[C]=[C]C1=C([C])C([C][C]1)=O;179.1064:[C]1[C][C]([C]=[C]C2=C([C])C([C][C]12)=O)[O];180.1092:[C]([C])([C][C][O])[C]1[C]C(C([C])=C1[C])=O;181.1119:[C]([C])([C][C][O])[C]1[C]C(C([C])=C1[C])=O;219.1372:[C]([C])C1=[C]C2=C([C])C([C][C]2[C]([C])[C][C]1[O])=O 234.161979944 CNP0361856 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CYDOPCBUSSJNHM 222.59769256223348 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0361856 0.7357885012791182
0.6800855275360734 InChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3 1492.0;1144.0;348.0;1244.0;1144.0;960.0;696.0;1044.0;796.0;796.0;1256.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C]=O)=[C];91.0535:[C](=[C])[C]1[C]([C])[C]1[C];93.037:[C]([C][C][C]=O)=[C][C];95.0482:[C][C][C]C([C]=[C])=O;95.0864:[C](=[C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C([C]=[C])=O)=[C];111.0452:[C]([C][C][C]=O)=[C][C][O];125.0601:[C]([C][C][C]=O)=C([C])[C][O];125.0955:[C]([C][C][C]=O)=C([C][C])[C];135.0786:[C](=[C]C([C])=O)[C]1[C]C1([C])[C];141.0915:[C]([C][C][C]=O)=C([C][C])[C][O];159.0807:[C]=1[C][C]C([C]=[C][C][C][C][C][C]1)=O;161.0962:[C]=1[C][C]C([C]=[C][C][C][C][C][C]1)=O;179.1064:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];180.1092:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];181.1119:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];219.1372:[C]=1[C][C]C([C]=[C][C]2[C]([C][C]C1[C][O])[C]2[C])=O 234.161979944 CNP0208808 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CCKOKTXAGCPTTB 222.42077753696384 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0208808 0.7294615649500301
0.6798923426797024 InChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1392.0;1392.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];123.0439:[C]([C])(C(=[C])C(=O)[O])[C][C];125.0601:[C]([C])C(=[C][C][C])C(=O)[O];141.0915:[C]([C])C(=[C][C]([C])[C])C(=O)[O];159.0807:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])[C]=O;161.0962:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])[C]=O;179.1064:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])C(=O)[O];180.1092:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])C(=O)[O];181.1119:[C]([C])[C]1[C]([C])C(=[C]C1([C])[C])C(=O)[O];219.1372:[C]1[C][C]2[C][C][C]C32[C]([C])C(=[C]C13[C])C(=O)[O] 234.161979944 CNP0192811 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CHNBWELDSKEAGB 222.35759676892417 57.0694_99.9;79.0206_12.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0192811 0.7326505270794137
0.6792068490268145 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 1191.0;1244.0;348.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1([C])[C]C1([C])[C][C]=O;125.0955:[C]([C]C([C])=O)[C]1[C][C]1[C];135.0786:[C]1[C][C]2[C]([C])C2([C])[C]C1=O;161.0962:[C]([C])=C1[C][C]2[C]([C])C2([C])[C]C1=O;179.1064:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;180.1092:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;181.1119:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;219.1372:[C]([C]C([C])=O)[C]1[C]2[C]C(=[C][C])C([C]C12[C])=O 234.161979944 CNP0136102 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HUZJLWLCLJEXEL 222.13340727348765 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0136102 0.7176848180198122
0.6786493807604098 InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3 1244.0;348.0;1420.0;1856.0;796.0;1060.0;1408.0;1256.0;1408.0;1060.0;1144.0;960.0;1492.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]C([C])([C][C]1)[C];93.037:[C]([C])[C]C(=[C])[C][O];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1[C]C1([C][C])[C]=[C];107.0502:[C]1[C]C1([C])C(=[C])[C][O];117.0714:[C]([C])=C1[C]C([C])([C][C]1)[C];125.0601:[C]1[C][C]([C][C]1[C][O])[C][O];125.0955:[C]1[C]C1([C][C])C(=[C])[C][O];135.0786:[C]1[C]C12[C]=[C][C][C](C2=[C])[O];141.0915:[C]1[C]C([C])([C][C]1[C][O])[C][O];157.121:[C](=[C])[C]([C][C]C([C])([C])[C][O])[O];159.0807:[C]1[C]C12[C]=C([C])[C]([C])[C](C2=[C])[O];161.0962:[C]1[C]C12C([C])=[C][C]([C])[C](C2=[C])[O];179.1064:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];180.1092:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];181.1119:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];219.1372:[C]1[C]C12[C]=C3[C]C([C])([C][C]3[C](C2=[C])[O])[C][O] 234.161979944 CNP0202335 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XUXXDJLUAMCRLH 221.95108825588537 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0202335 0.7232910688566676
0.6782202632158552 InChI=1S/C15H22O2/c1-8-10(3)15-7-12(16)9(2)11(15)5-6-14(15,4)13(8)17/h9,11-12,16H,5-7H2,1-4H3 1256.0;348.0;1492.0;1392.0;1392.0;1492.0;1308.0;1244.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:C([C])(=C([C])[C])[C]=O;95.0482:C([C])(=C([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:C([C])(=C([C])[C][C])[C]=O;125.0955:[C]1([C])[C][C]([C][C]1[O])[C][C];135.0786:[C]1[C][C]2[C][C]([C][C]2[C]1[C])[O];159.0807:[C]1[C][C]C2([C])C([C])=[C]C(C12[C])=O;161.0962:[C]1[C][C][C]2C([C])=C([C])C(C12[C])=O;179.1064:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];180.1092:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];181.1119:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];219.1372:[C]1[C][C]2[C]([C])[C]([C]C32C([C])=[C]C(C13[C])=O)[O] 234.161979944 CNP0103798 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAGBUNSDAOYCRC 221.81074611647767 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0103798 0.7285019361831462
0.6774641011356253 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3 1144.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1056.0;2020.0;1572.0;696.0;2020.0;2120.0;1144.0;796.0;1144.0;1244.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C])[c][c]c1[O];117.0714:[c]1[c]c([C])[c]c([c]1)[C][C];125.0601:[c]([c][C]([C])[C]([C])[C][O])[O];125.0955:[C]1[C][C]C([C])([c])[C]1[C][O];135.0786:[c]1[c]c([C])[c]c(c1[O])[C][C];141.0915:c([c])([c][C]([C])[C]([C])[C][O])[O];157.121:[c]([c]C([C])([C])C([C])([C])[C][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];161.0962:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];179.1064:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C][O];180.1092:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C][O];181.1119:[C]1[C][C]C([C])([c]c([c])[O])C1([C])[C][O];219.1372:[c]1[c][c][c]c(c1[O])C2([C])[C][C][C]C2([C])[C][O] 234.161979944 CNP0419367 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA AOYZAQMDZPHFIS 221.56344463597412 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0419367 0.8174410315895898
0.6772924500748417 InChI=1S/C15H22O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h17H,1,5-9H2,2-4H3 1144.0;1592.0;348.0;1592.0;1244.0;1056.0;1044.0;1308.0;796.0;1244.0;696.0;796.0;896.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:[C]([C])C([C])([C]=[C])[O];95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;161.0962:[C]1[C][C]([C])C([C]C1([C]=[C])[O])=[C][C];179.1064:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;180.1092:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;181.1119:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;219.1372:[C]1[C]C(C([C])=C2[C]C([C][C]C12[C])([C]=[C])[O])=O 234.161979944 CNP0130571 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ILQHRBAJJAOTHE 221.5073064579676 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0130571 0.7346607626504004
0.6767018381568981 InChI=1S/C15H22O2/c1-9-4-5-11-12(13(16)17)14(2,3)10-6-7-15(9,11)8-10/h9-10H,4-8H2,1-3H3,(H,16,17) 696.0;1520.0;348.0;1392.0;1392.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C]([C])[C])=O;95.0864:[C]1[C][C][C][C]1[C][C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:C(=[C])(C(=O)[O])C([C])([C])[C];125.0601:[C]([C])=C(C(=O)[O])[C]([C])[C];141.0915:[C]([C])[C]=C(C(=O)[O])[C]([C])[C];159.0807:[C]1[C][C]2[C][C]1[C]=C([C]=O)C2([C])[C];161.0962:[C]1[C][C]2[C][C]1[C]=C([C]=O)C2([C])[C];179.1064:[C]1[C][C]2[C][C]1[C]=C(C(=O)[O])C2([C])[C];180.1092:[C]1[C][C]2[C][C]1[C]=C(C(=O)[O])C2([C])[C];181.1119:[C][C][C]([C])C([C])([C])C(=[C][C])C(=O)[O];219.1372:[C]1[C][C]C23[C][C][C]([C]2)C([C])([C])C(=C13)C(=O)[O] 234.161979944 CNP0218507 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XHMBBGJOXXLKCH 221.3141478673304 57.0694_99.9;79.0206_12.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0218507 0.7318285736469626
0.6754567355373099 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h5-6,9,14,16-17H,7-8H2,1-4H3 1324.0;348.0;1144.0;2020.0;1672.0;1684.0;1572.0;1044.0;1324.0;2020.0;1144.0;1772.0;1672.0;1244.0;796.0;896.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[c];91.0535:[c]1[c]c([C])[c][c][c]1;95.0482:[C]([C][c][c])[C]([C])[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[C]1[C][c][c][C]C1([C])[O];111.0452:[C]1[C][c][c][C]([C]1[O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]1[C][c][c][C](C1([C])[O])[O];125.0955:[C]([C]c([c][C])[c])[C]([C])[O];135.0786:[c]1[c]c([C])c([C])c([c]1)[C][O];141.0915:[C]1[C]c([c])[c][C](C1([C])[O])[O];157.121:[C]([C])([C])[c][c][C](C([C])([C])[O])[O];159.0807:[c]1[c]c([C])c([C][C][C]([C])[O])[c][c]1;161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C][O];179.1064:[c]1[c][c]c2[C][C]C([C])([C](c2[c]1)[O])[O];180.1092:[c][c]c([C])c1[C][C]C([C])([C]([c]1)[O])[O];181.1119:[C]1[C][c]c([c][C]([C])[C])[C](C1([C])[O])[O];219.1372:[c]1[c]c([C])c2[C][C]C([C])([C](c2c1[C][C])[O])[O] 234.161979944 CNP0209126 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H5+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CODNRFYJXVEFBP 220.906939242019 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0209126 0.774826538253663
0.6745642196602448 InChI=1S/C15H22O2/c1-9-4-7-15(3)11(13(16)17)8-14(2)6-5-10(9)12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 696.0;1656.0;348.0;1156.0;1492.0;1056.0;1392.0;696.0;796.0;1492.0;1144.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C][C][C]([C])[C]([C])[C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:[C](=[C]C([C])([C])[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C][C])[C]([C])[C]C(=O)[O];159.0807:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];161.0962:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];179.1064:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];180.1092:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];181.1119:[C]([C])C1([C])C(=[C]C([C])([C])[C]1)C(=O)[O];219.1372:[C]1[C][C]2[C][C][C]C3([C])C(=[C]C1([C])[C]23)C(=O)[O] 234.161979944 CNP0209597 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YSMNEPXZBBDNRL 220.6150434917005 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0209597 0.72976174070499
0.6739477216813461 InChI=1S/C15H22O2/c1-10-5-8-13(2)9-11(10)15(12(16)17)7-4-6-14(13,15)3/h11H,1,4-9H2,2-3H3,(H,16,17) 1492.0;348.0;1244.0;1144.0;1156.0;1044.0;1492.0;796.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]C(=[C])[C][C][C]1;95.0864:[C]1[C]C(=[C])[C][C][C]1;107.0502:[C]1[C][C][C]([C]=O)[C]1[C];111.0452:[C]1[C][C][C](C(=O)[O])[C]1;123.0439:[C]([C])[C]([C][C]=[C])C(=O)[O];125.0601:[C]1[C][C][C](C(=O)[O])[C]1[C];141.0915:[C]([C])C([C])(C(=O)[O])[C]([C])[C];161.0962:[C]1[C][C]C2([C][C][C]([C])C12[C])[C]=O;179.1064:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];180.1092:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];181.1119:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];219.1372:[C]1[C][C]C2([C]3[C][C]([C][C]C3=[C])C12[C])C(=O)[O] 234.161979944 CNP0205773 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VDQVZUARIGBYPI 220.4134189102844 57.0694_99.9;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0205773 0.719646671793692
0.6732207779762949 InChI=1S/C15H22O2/c1-9-6-7-15-8-11(9)14(2,3)12(15)5-4-10(15)13(16)17/h4,9,11-12H,5-8H2,1-3H3,(H,16,17) 696.0;1492.0;348.0;1156.0;1392.0;1056.0;1392.0;696.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C][C][C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:C(=[C])(C(=O)[O])[C]([C])[C][C];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C]=[C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;161.0962:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;179.1064:[C]1[C]=C(C(=O)[O])[C]2[C][C]C([C])([C])[C]12;180.1092:[C]1[C]=C(C(=O)[O])[C]2[C][C]C([C])([C])[C]12;181.1119:[C]([C]=[C]C(=O)[O])[C]C([C])([C])[C][C][C];219.1372:[C]1[C]=C(C(=O)[O])C23[C][C][C][C]([C]2)C([C])([C])[C]13 234.161979944 CNP0276056 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TUUKESSNXIIPHQ 220.175673248075 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0276056 0.728518692920538
0.6729209697094651 InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3 1492.0;1492.0;348.0;1244.0;1492.0;1044.0;796.0;1044.0;1308.0;1044.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C][C][C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C][C][C]=O)[C]1[C]O1;123.0439:[C]([C]C(=[C])[C]=O)[C]1[C]O1;125.0601:[C]([C][C][C]=O)[C]1[C]([C])O1;125.0955:[C]([C][C]=[C])[C]1C([C])([C])O1;135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C]=O)[C]1C([C])([C])O1;161.0962:[C]1[C][C]=[C][C][C][C][C]C2([C])[C]1O2;179.1064:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;180.1092:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;181.1119:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;219.1372:[C]1[C]C(=[C][C]2[C]([C][C]C3([C])[C]1O3)[C]2[C])[C]=O 234.161979944 CNP0169246 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZWFIFCRKFITASO 220.0776214808776 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0169246 0.7328455835460238
0.6726562824153267 InChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17) 696.0;1492.0;348.0;1156.0;1392.0;1056.0;1392.0;696.0;796.0;1492.0;1392.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];123.0439:C(=[C][C][C])(C(=O)[O])[C][C];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C])[C]([C])[C]=[C]C(=O)[O];159.0807:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];161.0962:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];179.1064:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];180.1092:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];181.1119:[C]([C])[C]([C])[C]=C(C(=O)[O])[C]([C])[C][C];219.1372:[C]1[C][C]C23[C][C][C]C3([C])C(=[C]C12[C])C(=O)[O] 234.161979944 CNP0278226 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CJSUPQGKCXPJHG 219.9910559661258 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0278226 0.7283765951079428
0.6724533828516345 InChI=1S/C15H22O2/c1-9(2)15-5-4-14(12(16)17-15)7-10-6-13(10,3)11(14)8-15/h9-11H,4-8H2,1-3H3 1504.0;348.0;1392.0;1504.0;1044.0;1144.0;1504.0;1404.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]1([C][C]1[C])[C][C][C];107.0502:[C]1([C][C]1[C])[C][C][C]=O;123.0439:[C]1[C][C]2[C][C][C]1OC2=O;125.0601:[C]1[C][C]2[C][C][C]1OC2=O;125.0955:[C]([C])C([C][C])([C]([C])[C])[O];135.0786:[C]1[C]C([C])([C]C1([C])[C])[C]=O;141.0915:[C]([C])([C])C([C])([C][C])O[C]=O;161.0962:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[O];179.1064:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;180.1092:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;181.1119:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;219.1372:[C]1[C]C23[C][C]4[C]C4([C])[C]3[C]C1([C][C])OC2=O 234.161979944 CNP0325868 C15H22O2 57.0694:[C4H7+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FSOSABOSZNLZON 219.9246980201159 57.0694_99.9;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0325868 0.7226240124803909
0.6691655906265273 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3 1060.0;796.0;348.0;1455.0;960.0;348.0;796.0;712.0;696.0;696.0;796.0;896.0;960.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C]=[C]C1=O;91.0535:[C]1[C]C([C])=C([C])[C]1;93.037:[C]1[C][C]=C([C])C1=O;95.0482:[C]1[C]C([C])=[C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:[C]1[C]C([C])=C([C])C1=O;125.0955:[C]([C]C([C])=O)C(=[C])[C][C];135.0786:[C]1[C]C([C])=C([C]=[C][C])C1=O;161.0962:[C]1[C]C([C])=C([C]=C([C])[C][C])C1=O;179.1064:[C]([C]C([C])=O)[C]=[C]C1=[C][C][C]C1=O;180.1092:[C]([C]C([C])=O)C(=[C][C][C]=O)[C]([C])[C];181.1119:[C]([C]C([C])=O)C(=[C][C][C]=O)[C]([C])[C];219.1372:[C]([C]C([C])=O)C(=[C]C1=C([C])[C][C]C1=O)[C][C] 234.161979944 CNP0158073 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OHMUFLMVZOSQEE 218.84943134632312 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0158073 0.7125626025885702
0.6686701355430974 InChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6,8-9,12,17H,1-2,7,10H2,3-5H3 1060.0;796.0;348.0;1044.0;796.0;1044.0;1044.0;1291.0;1144.0;348.0;1144.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;93.037:[C]=[C]C(C(=[C])[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C](=[C])C([C])([C])[C][C];107.0502:[C]=[C]C(C(=[C])[C][C])=O;117.0714:[C]1=[C][C]C(=[C])[C]C1([C])[C];125.0955:[C](=[C][C]=O)C([C])([C])[C][C];135.0786:[C]1=[C]C(C(=[C])[C]C1([C])[C])=O;141.0915:[C]([C][C]C(=[C])[C]=O)[C]([C])[O];159.0807:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C])=O;161.0962:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C])=O;179.1064:[C](=[C])C([C])([C][C][C]C(=[C])C([C])=O)[O];180.1092:[C](=[C])C([C])([C][C][C]C(=[C])C([C])=O)[O];181.1119:[C](=[C][C]=O)C([C])([C])[C][C][C][C]([C])[O];219.1372:[C](=[C])C([C])([C][C][C]1C(=[C])C([C]=[C][C]1[C])=O)[O] 234.161979944 CNP0367279 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ZDSWZDUWGQSTNA 218.68739363131635 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0367279 0.7259603410693959
0.6683615325263564 InChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3 696.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;896.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])OC(c([c])[c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C][C][C]OC([c][c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C]([C])[C][C][C]O[C]=O;157.121:[C]([C])[C][C]([C])[C][C][C]O[C]=O;179.1064:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C];180.1092:[C]([C])[C]([C])[C][C][C]OC([c][c][c])=O;181.1119:[C]([C])[C][C]([C])[C][C][C]OC([c][c])=O;219.1372:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C]([C])[C][C] 234.161979944 CNP0434905 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H8O2]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA VGOZVBMECGOUMG 218.58646555660425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0434905 0.7533014015932262
0.6683086318067031 InChI=1S/C15H22O2/c1-14-6-9-2-4-12(14)13(16)10-3-5-11(10)15(17,7-9)8-14/h2,4,9-13,16-17H,3,5-8H2,1H3 1756.0;348.0;1492.0;1392.0;1492.0;1392.0;1044.0;1392.0;1592.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C](=[C])[C][C]([C][C])[O];95.0864:[C](=[C])[C]C([C])([C])[C];125.0601:[C]1[C][C]([C]1[C][O])[C]([C])[O];125.0955:[C]1[C][C][C]1C([C][C])([C])[O];135.0786:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;141.0915:[C]1[C][C]([C]1[C]([C][C])[O])[C][O];157.121:[C]1[C]C([C])([C][C]([C]1)[O])[C][C][O];161.0962:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C];179.1064:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];180.1092:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];181.1119:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];219.1372:[C]1=[C][C]2[C][C]3[C]C([C]2)([C]4[C][C][C]4[C]([C]13)[O])[O] 234.161979944 CNP0417686 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QZZDEMFYZNIFCD 218.56916446913635 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0417686 0.7148856336337513
0.667584761769848 InChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;2032.0;1572.0;348.0;2032.0;1256.0;1056.0;1156.0;1256.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C][C]([C])[c][c][O])[C][O];125.0955:[C]([C][C][c])[C]1C([C])([C])O1;135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C][O];159.0807:[c]1[c][c][c]c(c1[C]([C])[C][C][C])[O];161.0962:[c]1[c][c][c]c(c1[C]([C])[C][C][C])[O];179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];180.1092:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];181.1119:[C]([C][C]([C])c([c])[c][O])[C]1C([C])([C])O1;219.1372:[c]1[c][c][c]c(c1[C]([C])[C][C][C]2C([C])([C])O2)[O] 234.161979944 CNP0315984 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UQPUIYSLIAOKCT 218.3324240447131 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0315984 0.8076298666285755
0.6675323597454637 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h4,9,12-14,17H,2,5-8H2,1,3H3 1144.0;348.0;1592.0;796.0;1156.0;1044.0;1244.0;796.0;696.0;696.0;696.0;1044.0 2 57.0694:[C][C][C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C]=[C][C][C]([C])[C]1[O];125.0955:[C]1[C]=C([C])[C][C]([C])[C]1[O];135.0786:C([C])(=[C])[C][C][C]C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;180.1092:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;181.1119:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;219.1372:[C]1[C]=[C][C]2[C][C]([C][C]C2([C])[C]1[O])C(=[C])[C]=O 234.161979944 CNP0226151 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IOLGAVDNADBNOJ 218.31528605465715 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0226151 0.7242405773529228
0.6653830049756455 InChI=1S/C15H22O2/c1-10(9-16)12-5-6-13-14(17)7-4-11(2)15(13,3)8-12/h4,9,12-14,17H,1,5-8H2,2-3H3 1144.0;1144.0;348.0;796.0;1156.0;1044.0;1244.0;796.0;696.0;696.0;696.0;1044.0 2 57.0694:[C][C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C]=[C][C]([C])[C][C]1[O];125.0955:[C]1[C]=C([C])[C]([C])[C][C]1[O];135.0786:[C]1[C][C]([C][C][C]1)C(=[C])[C]=O;141.0915:[C]([C][C]C(=[C])[C]=O)[C][C][O];161.0962:[C]1[C][C]([C][C]([C])[C]1[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;180.1092:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;181.1119:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;219.1372:[C]1[C][C]([C]C2([C])[C]=[C][C][C]([C]12)[O])C(=[C])[C]=O 234.161979944 CNP0423784 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA APFCIEMISOFDGI 217.61234335149783 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0423784 0.7229710749257547
0.6647685571193048 InChI=1S/C15H22O2/c1-14(2,17)12-6-8-15(3)7-4-5-11(10-16)13(15)9-12/h5,9-10,12,17H,4,6-8H2,1-3H3 1256.0;1392.0;348.0;1244.0;1044.0;1144.0;1144.0;1308.0;1244.0;1392.0;696.0;1856.0;796.0;696.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C]=[C];91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:[C]([C])=C([C]=O)[C]=[C];95.0482:[C]([C])=C([C]=O)[C]=[C];95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:[C]=1[C][C][C][C]C1[C]=O;117.0714:[C]=1[C][C]C([C])([C])C(=[C])[C]1;125.0955:[C][C][C]([C]=[C])C([C])([C])[O];135.0786:[C]=1[C][C][C]([C])C(=[C])C1[C]=O;141.0915:[C]([C]=O)[C]=[C][C]C([C])([C])[O];159.0807:[C]=1[C][C][C]2[C][C][C][C]=C2C1[C]=O;161.0962:[C]=1[C][C][C]2[C][C][C][C]=C2C1[C]=O;179.1064:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];180.1092:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];181.1119:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];219.1372:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C]=O)[C]([C])[O] 234.161979944 CNP0285718 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MGSBZASXLQIZDP 217.41138925906424 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0285718 0.7261879238774551
0.6644048022714746 InChI=1S/C15H22O2/c1-9-5-6-10-11(13(10,2)3)12-14(4)7-8-15(9,12)17-16-14/h10-12H,1,5-8H2,2-4H3 1492.0;348.0;1290.0;796.0;796.0;1044.0;1144.0;1190.0;1302.0;1404.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C](C(=[C])[C])[O];95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:[C]1[C]C2([C])[C][C]1OO2;123.0439:[C]1[C][C]2[C]C1([C]=[C])OO2;125.0601:[C]1[C][C]2[C]C1([C]=[C])OO2;125.0955:[C]1([C]C1([C])[C])[C][C]([C])[O];135.0786:[C]1[C][C]([C])[C]C1(C(=[C])[C])[O];141.0915:[C]1([C]C1([C])[C])[C][C]([C])O[O];179.1064:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;180.1092:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;181.1119:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;219.1372:[C]1[C]C(=[C])C23[C][C]C([C])([C]2[C]4[C]1[C]4[C])OO3 234.161979944 CNP0199215 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GGUWAOUCEARIRN 217.29242387484211 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0199215 0.7057251775613314
0.6642409507560324 InChI=1S/C15H22O2/c1-8-11(16)7-10-12(8)13-9(14(13,2)3)5-6-15(10,4)17/h7-9,12-13,17H,5-6H2,1-4H3 1256.0;1044.0;348.0;796.0;696.0;796.0;1656.0;1392.0;1044.0;1044.0;1044.0;1056.0;1492.0;1244.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C][C][C]1[C]C1([C])[C];107.0502:[C]([C])(C([C])=O)[C]([C])[C];111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:C1(=[C]C([C][C]1)=O)[C]([C])[O];125.0601:[C]([C])C([C])([C]=[C][C]=O)[O];125.0955:[C]([C][C]1[C][C]1[C])[C]([C])[O];135.0786:[C]1([C])C([C]=C([C]1)[C]([C])[C])=O;141.0915:[C]([C])C([C]=[C]C([C])([C])[O])=O;159.0807:[C]1([C])[C]([C]2[C]C([C]=[C]2)=O)C1([C])[C];161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1[C][C][C][C]2[C]C([C]=C2C1([C])[O])=O;180.1092:[C]1[C][C][C][C]2[C]C([C]=C2C1([C])[O])=O;181.1119:[C]([C][C][C]([C])[C])C([C])([C]=[C][C]=O)[O];219.1372:[C]1[C][C]2[C]([C]3[C]C([C]=C3C1([C])[O])=O)C2([C])[C] 234.161979944 CNP0434549 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIXOARANDHIDJF 217.2388365244433 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0434549 0.7202845479135246
0.6633255900803461 InChI=1S/C15H22O2/c1-15(2)13-7-6-11(9-16)4-3-5-12(10-17)8-14(13)15/h4,8,10,13-14,16H,3,5-7,9H2,1-2H3 1492.0;1492.0;348.0;1244.0;1308.0;960.0;796.0;1044.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];125.0601:[C]([C][C][C][C]=O)=[C][C][O];125.0955:[C]([C][C][C]=[C])=C([C])[C][O];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=C([C])[C][O];159.0807:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;161.0962:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;179.1064:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];180.1092:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];181.1119:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C][O])[C]2[C])[C]=O 234.161979944 CNP0135346 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCUGGRWBFRMHPX 216.93946942285163 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0135346 0.7230553949186906
0.6624609164297762 InChI=1S/C15H22O2/c1-8-5-10(16)6-9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 1492.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1492.0;1044.0;1492.0;1392.0;960.0;1144.0;1492.0;1244.0;796.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1([C]=O)[C][C]1[C];91.0535:[C]([C])[C]1[C]C1([C])[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]([C])[C]([C])[C]=[C][C]=O;111.0452:[C]([C][C]([C])[O])=[C][C]=O;123.0439:[C]([C][C]([C])[O])=[C]C([C])=O;125.0601:[C]([C][C]([C])[O])=[C]C([C])=O;125.0955:[C]1([C])[C][C]([C][C][C]1[C])[O];135.0786:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C])[C][C]([C][C]=[C][C]=O)[O];159.0807:[C]1=[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;161.0962:C1([C])=[C]C([C]2[C](C2([C])[C])[C]1[C])=O;179.1064:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];181.1119:[C]([C])C([C])(C([C][C]([C])[O])=[C][C]=O)[C];219.1372:[C]1[C][C]([C]C2=[C]C([C]3[C](C3([C])[C])C12[C])=O)[O] 234.161979944 CNP0223937 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WAFDXUBRXWCKKL 216.65667942381688 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0223937 0.7225092305819343
0.6613735789327354 InChI=1S/C15H22O2/c1-9-5-6-10-12-11(9)14(10,2)7-4-8-15(12,3)13(16)17/h5,10-12H,4,6-8H2,1-3H3,(H,16,17) 1244.0;348.0;1856.0;1156.0;1392.0;1492.0;1244.0;1492.0;1392.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C])[C]1[C][C][C]1[C];95.0482:[C][C][C][C]([C])[C]=O;95.0864:C([C])(=[C])[C][C]([C])[C];111.0452:[C]([C])[C][C]([C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0601:[C]([C])[C]C([C])([C])C(=O)[O];141.0915:[C]([C])C([C])([C][C][C])C(=O)[O];161.0962:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)[C]=O;179.1064:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];180.1092:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];181.1119:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];219.1372:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C]C3([C])C(=O)[O] 234.161979944 CNP0215353 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VDONEVPQGNFVNV 216.30106760479595 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0215353 0.7184032845178127
0.659588153758357 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3 1060.0;348.0;1244.0;1516.0;696.0;796.0;1244.0;796.0;1416.0;1504.0;696.0;1256.0;960.0;960.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C]1[C][C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C]C([C])=C([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C][C]1[C][C]([C])C(=O)O1;161.0962:[C]1[C][C]=C2[C][C][C]([C][C]([C])[C]12)[O];179.1064:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;180.1092:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;181.1119:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;219.1372:[C]1[C][C]=C2[C][C]3[C]([C])C(=O)O[C]3[C][C]([C])[C]12 234.161979944 CNP0267303 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QAOTVNIYGMUCEE 215.7171474367576 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0267303 0.7291364263727743
0.6593660058705291 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)6-5-10(17)14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 1256.0;348.0;1856.0;1492.0;1392.0;1392.0;1392.0;1539.0;1492.0;1392.0;696.0;1392.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]1[C][C][C]1[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:C([C])(=[C])[C][C]([C])[C];107.0502:C1([C])=[C]C([C][C][C]1)=O;117.0714:C1([C])=[C][C][C]2[C][C]1[C]2[C];125.0601:[C]([C]=O)[C]C([C])([C])[C][O];125.0955:[C]([C][C][O])C1([C])[C][C][C]1;135.0786:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;141.0915:[C]([C])(C([C])([C])[C][C][C]=O)[O];159.0807:[C]1=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;161.0962:[C]([C])C1([C])[C]2C([C])=[C]C([C]1[C]2)=O;179.1064:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];180.1092:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];181.1119:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];219.1372:[C]1[C][C](C([C])([C])[C]2[C]3[C]=[C]C([C]2C13[C])=O)[O] 234.161979944 CNP0207430 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZSUBHNATSGTQDE 215.6444943601396 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0207430 0.7171583647573583
0.6592775039809856 InChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3 1256.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;1244.0;696.0;1044.0;1144.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C][C]1)[C];93.037:[C]1=[C][C]([C][C]1)[C][O];95.0482:[C]1=[C][C]([C][C]1)[C][O];95.0864:[C]1=[C]C([C])([C][C]1)[C];107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];117.0714:[C]([C])=[C]C1=[C][C]([C])[C][C]1;125.0955:[C]1[C]C1(C([C])=[C])[C]([C])[O];135.0786:[C]=[C]C1=[C]C([C])([C][C]1)[C][O];141.0915:[C]1=[C][C]([C][C]1[C]([C])[O])[C][O];159.0807:[C]1[C]C12[C]=[C]C(=[C])[C]([C])C2([C])[O];161.0962:[C]1[C]C12C([C])=[C]C(=[C])[C]C2([C])[O];179.1064:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];180.1092:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];181.1119:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];219.1372:[C]1[C]C12[C]=[C]C3=[C]C([C])([C][C]3C2([C])[O])[C][O] 234.161979944 CNP0193333 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HATGYIKPEPJDJM 215.61554997257548 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0193333 0.7112405225488461
0.6585330583177168 InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1492.0;1392.0;348.0;1244.0;1504.0;1144.0;1256.0;796.0;796.0;696.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]12[C][C][C]C2([C])[C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]12[C][C][C]C2([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]12[C][C]3[C][C]([C][C][C]3C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]12[C]C3([C])[C][C]4[C]([C][C]3C2([C])[C]1)[C]C(=O)O4 234.161979944 CNP0194332 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SBAMSVPJQFNYQW 215.3720803256648 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0194332 0.7134563773697213
0.6582501703861721 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,7,9-10,14,16H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1572.0;348.0;2032.0;1256.0;1056.0;1156.0;1256.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[C][C][C]([C])c([c])[c];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C][c])[C]1C([C])([C])O1;135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C][C]([C])[c][c][c][O])[C][O];159.0807:[c]1[c]c([C])c([c]c1[C][C][C][C])[O];161.0962:[c]1[c]c([C])c([c]c1[C][C][C][C])[O];179.1064:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];180.1092:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];181.1119:[C]([C][C]([C])[c][c][c][O])[C]1C([C])([C])O1;219.1372:[c]1[c]c([C])c([c]c1[C][C][C][C]2C([C])([C])O2)[O] 234.161979944 CNP0122170 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA BQAQGBHVNVLESL 215.27956232440997 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0122170 0.8009995195480653
0.6572561750484395 InChI=1S/C15H22O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4,10-11H,5-9H2,1-3H3 1492.0;348.0;1244.0;796.0;1244.0;1404.0;1504.0;1404.0;1044.0;1244.0;796.0;896.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C][C]([C])[C]2[C]1O2;95.0482:[C][C]=C([C][C])[C]=O;107.0502:[C]1[C]C([C])([C])[C]2[C]1O2;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C][C]=C([C][C][C][O])[C]=O;125.0601:[C][C]=C([C][C][C][O])[C]=O;125.0955:[C]([C])[C]1C([C])([C]([C])[C])O1;135.0786:[C]([C])C12C([C])([C])[C][C][C]1O2;161.0962:[C]1[C]=[C][C][C]C23C1([C])[C][C][C]2O3;179.1064:[C]1[C]=C([C][C]C23[C]1[C][C][C]2O3)[C]=O;180.1092:[C]([C]C(=[C])[C]=O)[C]1C([C])([C]([C])[C])O1;181.1119:[C]([C]C(=[C])[C]=O)[C]1C([C])([C]([C])[C])O1;219.1372:[C]1[C]=C([C][C]C23C1([C])[C][C]C2([C][C])O3)[C]=O 234.161979944 CNP0116838 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ADQAOLOAIMXAQN 214.95447789468005 57.0694_99.9;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0116838 0.7238190820931145
0.6532812105424409 InChI=1S/C15H22O2/c1-9-4-13(17)15(3)11(9)5-10-6-14(2,8-16)7-12(10)15/h4,10-12,16H,5-8H2,1-3H3 1244.0;1592.0;348.0;1539.0;1044.0;1144.0;1044.0;796.0;796.0;1144.0;1392.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:C1([C])=[C][C][C]([C])[C]1;93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1([C])[C][C]([C])[C][C]1;107.0502:C1([C])=[C]C([C]([C])[C]1)=O;125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:[C]1=[C]C(C2([C])[C]1[C][C][C]2)=O;141.0915:[C]([C][C]([C])[C][O])[C]([C])[C]=O;159.0807:[C]1=[C]C(C2([C])[C]1[C][C]([C])[C]2[C])=O;161.0962:C1([C])=[C]C(C2([C])[C]1[C][C][C]2[C])=O;179.1064:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;180.1092:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;181.1119:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;219.1372:[C]1=[C]C(C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C][O])=O 234.161979944 CNP0356043 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UVSPCYVKHYHCBU 213.65447273310997 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0356043 0.7115804729863944
0.6507656230681163 InChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3 1256.0;1408.0;348.0;1244.0;1392.0;1408.0;1144.0;1308.0;1539.0;1308.0;696.0;796.0;696.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:C([C])(=[C][C]=O)[C]=[C];95.0482:C([C])([C][C]([C])[C])=O;95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;117.0714:C1([C])=[C][C][C][C]([C])C1=[C];125.0955:[C]([C])[C]=[C][C]C([C])([C])[O];135.0786:C1([C])=[C]C([C][C]([C])C1=[C])=O;159.0807:[C]1[C][C][C]=C2[C]=[C]C([C]C12[C])=O;161.0962:[C]1[C][C][C]=C2[C]=[C]C([C]C12[C])=O;179.1064:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];180.1092:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];181.1119:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];219.1372:[C]1[C][C]([C]=C2[C]=[C]C([C]C12[C])=O)C([C])([C])[O] 234.161979944 CNP0358488 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BCAFBFZQLANMLN 212.83175426705367 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0358488 0.71848986520637
0.6491751444251389 InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3 1144.0;348.0;1592.0;1244.0;1056.0;1044.0;696.0;796.0;896.0;1044.0;796.0 2 57.0694:[C]([C])([C])[C];93.037:C([C])(=[C]C([C])=O)[C];95.0482:[C]([C])C([C])([C]=[C])[O];95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;179.1064:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;180.1092:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;181.1119:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;219.1372:[C]1[C]C2([C])[C]C([C]=C([C])[C]2[C]C1([C]=[C])[O])=O 234.161979944 CNP0232896 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAJFRLDIWQUNCQ 212.31159101978005 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0232896 0.7148559678414466
0.6482302196155394 InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3 1492.0;348.0;1592.0;796.0;1492.0;1492.0;696.0;796.0;896.0;1044.0;796.0 2 57.0694:[C]([C])([C])[C];93.037:[C]([C]=[C][C]=O)[C][C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C][C]C([C])([C])[C][C];107.0502:[C]([C]=[C][C]=O)[C]([C])[C];125.0955:[C]1[C]C([C])([C])[C]([C])[C]1[O];135.0786:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;180.1092:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;181.1119:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;219.1372:[C]1[C]C(=[C][C]C2([C])[C][C]C([C]=[C])([C]12)[O])[C]=O 234.161979944 CNP0369606 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PCZBIBVQEWVBFK 212.0025550201073 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0369606 0.7115628847437638
0.6444469513000658 InChI=1S/C15H22O2/c1-10-9-17-12-8-14(2)5-4-6-15(3,16)13(14)7-11(10)12/h9,13,16H,4-8H2,1-3H3 1256.0;796.0;348.0;2282.0;796.0;696.0;1492.0;796.0;796.0;1144.0;2151.0;2151.0;1244.0;796.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C][C])[C]([C])[C][C];107.0502:c1([C])[c]oc([C])c1[C];125.0955:[C]1[C][C]C([C])([C][C]1[C])[O];135.0786:[c]1[c]oc2[C][C]([C])[C][C]c12;141.0915:c([C])([c]o)[c][C][C][C]([C])[O];157.121:[C]([C][C][C]([C])[O])[C]([C])[C][c]o;159.0807:[C]([C])C1([C])[C]c2c([C][C]1)[c][c]o2;161.0962:c1([C])[c]oc2[C]C([C])([C])[C][C]c12;179.1064:[c]1[c]oc2[C][C]([C])[C]([C]c12)[C]([C])[O];180.1092:[c]1[c]oc2[C][C]([C])[C]([C]c12)[C]([C])[O];181.1119:c1([C])[c]oc([C])c1[C][C]C([C])([C])[O];219.1372:[C]1[C][C]C([C])([C]2[C]c3[c][c]oc3[C]C12[C])[O] 234.161979944 CNP0283088 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SUKDEKGXCURCRC 210.76524376102608 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0283088 0.7221757903219828
0.6427564879423557 InChI=1S/C15H22O2/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h7-10,13-14,16H,2-6,11H2,1H3 1144.0;1684.0;360.0;808.0;708.0;908.0;708.0;348.0;1056.0;1772.0;348.0;1156.0;796.0;1156.0;1256.0;2020.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c][c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[c]1[c][c][c][c]c1O[C];117.0714:[C]([C]c1[c][c][c][c][c]1)[C];125.0955:[C][C][c][c][c]c([c])O[C];135.0786:[C][C]c1[c][c]c([c][c]1)O[C];159.0807:[C]([C]c1[c][c][c][c][c]1)[C][C][C][O];161.0962:[C]([C]c1[c][c]c([c][c]1)O[C])[C][C];179.1064:[C]([C]c1[c][c]c([c][c]1)[O])[C][C][C][O];180.1092:[C]([C]c1[c][c]c([c][c]1)[O])[C][C][C][O];181.1119:[C]([C][c][c][c]c([c])O[C])[C][C][C][O];219.1372:[C]1[C][C][C]([C][C]1[C][C]c2[c][c]c([c][c]2)[O])[O] 234.161979944 CNP0158901 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWOQHWBQEWIZCC 210.21238068837425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0158901 0.8129371672977255
0.6418841177130743 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-11,13H,4-8H2,1-3H3 1060.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;960.0;960.0;1060.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;95.0482:[C]([C])C([C])=[C][C][O];95.0864:[C]1[C][C][C]([C])[C]=[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])C([C])=[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C]C2([C])[C][C][C][C](C2=[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]C2([C])[C][C][C]3[C]([C])C(=O)O[C]3C2=[C]1 234.161979944 CNP0267642 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IVACOVAJGWWAAS 209.9270735367872 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0267642 0.729082148280731
0.6402630796641892 InChI=1S/C15H22O2/c1-10(9-16)13-4-5-15(8-13)11(2)6-14(17)7-12(15)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 1144.0;348.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:[C]=[C]C([C][C][C])=O;95.0482:[C]=[C]C([C][C][C])=O;95.0864:[C]1[C][C][C][C]1[C][C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]1[C][C]([C][C]1)C(=[C])[C][O];135.0786:C1([C])=[C]C([C][C]([C])[C]1[C])=O;159.0807:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];161.0962:[C]1[C][C][C]C12[C]=[C]C([C][C]2[C])=O;179.1064:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];180.1092:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];181.1119:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];219.1372:[C]1[C][C]([C]C12[C]=[C]C([C][C]2[C])=O)C(=[C])[C][O] 234.161979944 CNP0137232 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NGHJSKWBHDRUJT 209.3969158894744 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0137232 0.7082721524967153
0.6381769412974098 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-11,13H,4-8H2,1-3H3 1060.0;348.0;1244.0;1516.0;1144.0;796.0;1756.0;796.0;1504.0;1392.0;1256.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C]C2([C])[C][C]([C][C]C2=[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C][C]([C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C]C2=[C]1)[C]([C])C(=O)O3 234.161979944 CNP0206811 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA WCKUJGKZDWKKKF 208.71464799991963 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0206811 0.7182661127759707
0.6378944501711802 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h10,12,16H,1,3-9H2,2H3 1144.0;1592.0;348.0;1244.0;1492.0;1044.0;1056.0;1044.0;1392.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C([C])([C]=O)=[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C])C([C]=O)=[C][C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C][C][C]=C1[C]=O;125.0955:[C]([C][C]C(=[C])[C][O])[C][C];135.0786:[C]1[C][C]C([C])([C])[C]=C1[C]=O;159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C][C]2[C][C][C][C]C2=C1[C]=O;179.1064:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];180.1092:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];181.1119:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];219.1372:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C]=O)C(=[C])[C][O] 234.161979944 CNP0173400 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MPIQRISIOKLHTG 208.62225977314628 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0173400 0.7090278723270749
0.6371725135800496 InChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3 1492.0;348.0;1244.0;1044.0;1392.0;1244.0;1044.0;1492.0;1044.0;696.0;1056.0;1492.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C][C]=O)[C][C]1[C];95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1[C][C](C(=[C][C])[C]1)[O];111.0452:C([C])([C]=O)=[C][C]([C])[O];123.0439:C([C])(C([C][C])=O)=[C][C][O];125.0601:C([C])(C([C])=O)=[C][C]([C])[O];125.0955:[C]1([C])[C][C](C(=[C][C])[C]1)[O];135.0786:[C]1([C])[C][C]C(=C([C])[C]=O)[C]1;141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];161.0962:C=1([C])C([C][C]2[C]([C][C]1)C2([C])[C])=O;179.1064:[C]1[C][C](C2=C([C])C([C][C][C][C]12)=O)[O];180.1092:[C]1[C][C](C2=C([C])C([C][C][C][C]12)=O)[O];181.1119:C([C])(C([C][C][C]([C])[C])=O)=[C][C]([C])[O];219.1372:[C]1[C][C](C2=C([C])C([C][C]3[C]([C]12)C3([C])[C])=O)[O] 234.161979944 CNP0146223 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NBURJTWYUXMZMQ 208.386151678752 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0146223 0.7062919210679152
0.6371271980752122 InChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3 1492.0;1044.0;348.0;796.0;696.0;1056.0;1044.0;1592.0;1392.0;1044.0;796.0;1592.0;796.0;1144.0;1244.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])C([C]=C([C])[C]1)=O;123.0439:[C]([C])([C][C][O])[C]=[C][C]=O;125.0601:[C]([C])([C][C][O])[C]=[C][C]=O;125.0955:[C][C][C]([C]1[C]C1([C])[C])[O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C][C][O])C(=[C][C]=O)[C];161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1[C][C]([C][C][C]2[C]([C])C([C]=C12)=O)[O];180.1092:[C]1[C][C]([C][C][C]2[C]([C])C([C]=C12)=O)[O];181.1119:[C]([C])(C([C])=O)[C][C]1[C]([C][O])C1([C])[C];219.1372:[C]1[C][C]([C]2[C]([C]3[C]([C])C([C]=C13)=O)C2([C])[C])[O] 234.161979944 CNP0433299 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QSFFRZSIPNECKW 208.3713313224699 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0433299 0.7038960383618912
0.6364274179848887 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3 1156.0;2132.0;348.0;348.0;2032.0;1672.0;2032.0;1772.0;808.0;2120.0;708.0;708.0;1572.0;1324.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:c([c])([c])[C]([C])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[C]1[C][C]OC1([C])[c];95.0864:[C]([C])[C]([C])c([c])[c];107.0502:[C]1[C][C]OC1([C])[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:C([C])([C])([C]O[C]([C])[c])[O];125.0955:[C]1[C][C]([C]([C])[C])O[C]1[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]1[C][C]([C]([C])[O])OC1([C])[c];157.121:[C]1[C][C](C([C])([C])[O])OC1([C])[c];159.0807:[c]1[c][c][c][c]c1C2([C])[C][C][C]O2;161.0962:[c]1[c][c][c][c]c1C2([C])[C][C][C]O2;179.1064:[c]([c])c([c])C1([C])[C][C][C]([C]([C])[O])O1;180.1092:[C]1[C][C](C([C])([C])[O])OC1([C])c([c])[c];181.1119:[C]1[C][C](C([C])([C])[O])OC1([C])c([c])[c];219.1372:[c]1[c][c][c][c]c1C2([C])[C][C][C](C([C])([C])[O])O2 234.161979944 CNP0163231 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IFVHOZWUEJVVRF 208.1424694727573 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0163231 0.7533924760578645
0.6354028482521656 InChI=1S/C15H22O2/c1-7-5-11-15(17-11)8(2)10(16)6-9-13(12(7)15)14(9,3)4/h7-9,11-13H,5-6H2,1-4H3 1492.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1044.0;696.0;1516.0;1492.0;1244.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C]2[C]([C]1)O2;93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C])[C][C]2[C]([C]1)O2;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1[C][C]2C([C][C])([C]1)O2;111.0452:[C]([C])([C]=O)[C]1[C]([C])O1;123.0439:[C]([C])(C([C][C])=O)[C]1[C]O1;125.0601:[C]([C])(C([C])=O)[C]1[C]([C])O1;125.0955:[C]1([C])[C][C]2C([C][C])([C]1)O2;135.0786:[C]1([C])[C][C][C]([C]([C])[C]=O)[C]1;141.0915:[C]([C])[C][C]1[C]([C]([C])[C]=O)O1;161.0962:[C]1[C][C]2[C]([C]1[C]3[C]([C])C3([C])[C])O2;179.1064:[C]1[C][C]2C3([C]([C])C([C][C][C][C]13)=O)O2;180.1092:[C]1[C][C]2C3([C]([C])C([C][C][C][C]13)=O)O2;181.1119:[C]([C])(C([C][C][C]([C])[C])=O)[C]1[C]([C])O1;219.1372:[C]1[C][C]2C3([C]([C])C([C][C]4[C]([C]13)C4([C])[C])=O)O2 234.161979944 CNP0326201 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LDDQBOJJVLRDTL 207.8073857408351 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0326201 0.6955541430397724
0.6330609621588463 InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3 1492.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1492.0;1392.0;1392.0;1056.0;1492.0;1492.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1([C][C])[C]C1([C])[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]1([C][C][O])[C][C]1[C];95.0864:[C]1([C][C])[C]C1([C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])([C]=[C][C]([C])[O])=O;123.0439:C([C])([C]=[C][C]([C][C])[O])=O;125.0601:C([C])([C]=[C][C]([C][C])[O])=O;125.0955:[C]([C])[C]([C])C(=[C])[C]([C])[O];135.0786:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;141.0915:[C]([C])[C]C([C]=[C][C]([C])[O])=O;161.0962:[C]1([C])[C]C([C]=[C]C1([C])[C][C][C])=O;179.1064:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;180.1092:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;181.1119:[C]([C])C([C])(C(=[C]C([C])=O)[C]([C])[O])[C];219.1372:[C]1[C]C([C]=C2[C]([C][C]3[C](C3([C])[C])C12[C])[O])=O 234.161979944 CNP0273468 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ALMYSFNKELLWOO 207.04147600641355 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0273468 0.7040888309197137
0.6328386723478006 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3 1256.0;1492.0;348.0;1492.0;1492.0;1392.0;1392.0;1392.0;1539.0;1392.0;696.0;1392.0;1244.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C](=[C])[C]1[C][C][C]1[C];93.037:C(=[C])(C([C])=O)[C][C];95.0482:C(=[C])(C([C])=O)[C][C];95.0864:[C]([C])[C]([C])[C][C]=[C];107.0502:C1(=[C])C([C][C][C][C]1)=O;117.0714:C1(=[C])[C][C][C]2[C][C]1[C]2[C];125.0955:[C]([C][C][O])C1([C])[C][C][C]1;135.0786:C1(=[C])C([C][C]2[C][C]1[C]2[C])=O;141.0915:[C]([C][C]=O)[C]C([C])([C])[C][O];159.0807:C1(=[C])C([C][C]2[C]([C]1[C]2[C])[C][C])=O;161.0962:[C]([C])C1([C])[C]2[C]C(C(=[C])[C]1[C]2)=O;179.1064:[C]([C][C][O])[C]1[C]2[C]C(C(=[C])[C]1[C]2)=O;180.1092:[C]([C][C][O])[C]1[C]2[C]C(C(=[C])[C]1[C]2)=O;181.1119:C(=[C])(C([C])=O)[C][C]C([C])([C])[C]([C])[O];219.1372:[C]1[C][C]([C]([C])[C]2[C]3[C]C(C(=[C])[C]2C13[C])=O)[O] 234.161979944 CNP0322564 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GGIHRTVEXPCZNG 206.96877651405637 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0322564 0.6952211551662257
0.6318809197053453 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h4,10,12,14,16H,1,3,5-9H2,2H3 1144.0;1592.0;348.0;1244.0;1592.0;1044.0;1044.0;1044.0;1392.0;796.0;1856.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]=1[C][C][C]([C])[C][C]1;93.037:[C]([C][C])=C([C]=O)[C];95.0482:[C]([C])=C([C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]=1[C][C][C][C]C1[C]=O;125.0955:[C][C][C]([C][C])C(=[C])[C][O];135.0786:[C]=1[C][C]C([C])([C])[C]C1[C]=O;141.0915:C(=[C])([C][O])[C][C][C][C][C]=O;161.0962:[C]=1[C][C][C]2[C][C][C][C][C]2C1[C]=O;179.1064:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];180.1092:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];181.1119:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];219.1372:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C]=O)C(=[C])[C][O] 234.161979944 CNP0360619 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AIXXUWCKKGWLAZ 206.65554519417407 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0360619 0.7042577374090965
0.6293085358771624 InChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17) 1244.0;348.0;1508.0;960.0;1320.0;1308.0;1244.0;1408.0;960.0;1803.0;1056.0;1060.0;1492.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1([C])[C][C]([C])[C][C]1;95.0864:[C]1[C]C1([C][C])[C][C];107.0502:[C]1[C]C([C])([C][C]1)[C]=O;111.0452:[C]1[C][C]([C][C]1)C(=O)[O];117.0714:[C]1[C]C12[C][C][C][C]=C2[C];123.0439:[C]1([C])[C][C]([C][C]1)C(=O)[O];125.0601:[C]1[C]C([C])([C][C]1)C(=O)[O];125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:[C]([C])=C1[C]C([C])([C][C]1)[C]=O;141.0915:[C]1([C])[C]C([C])([C][C]1)C(=O)[O];157.121:[C]([C])[C][C][C]C([C])([C])C(=O)[O];179.1064:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];180.1092:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];181.1119:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];219.1372:[C]1[C]C12[C][C][C]3[C]C([C])([C]C3=C2[C])C(=O)[O] 234.161979944 CNP0272102 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UJGMUYZMHUNIBX 205.814251580324 57.0694_99.9;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0272102 0.6999176488752431
0.6274406045198376 InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3 1060.0;348.0;1504.0;1392.0;1656.0;1492.0;1392.0;1404.0;1504.0;1404.0;1880.0;960.0;960.0;1060.0 2 57.0694:[C]([C])[C][C];95.0482:[C][C]=[C][C]([C][C])[O];95.0864:[C]([C]=[C])[C]([C])[C][C];111.0452:[C]1[C][C]O[C]O[C]1[C];123.0439:[C](=[C])[C]1[C][C][C]O[C]O1;125.0601:[C](=[C])[C]1[C][C][C]O[C]O1;125.0955:[C]1([C])[C]([C]([C])O[C]1)[C][C];135.0786:[C]1[C]=[C][C](C([C])([C]1[C])[C])[O];141.0915:[C]1([C])[C]([C]([C])O[C]1[O])[C][C];161.0962:[C]1[C][C][C]2[C]([C])[C]OC1([C])[C]2[C];179.1064:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];180.1092:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];181.1119:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];219.1372:[C]1[C]=[C]C23[C][C][C]4[C]([C]([C])[C](O4)O2)C3([C])[C]1 234.161979944 CNP0231994 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GTARSQGFXOXFHP 205.20334791003552 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0231994 0.7012701437597924
0.6265726285083538 InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3 1172.0;348.0;348.0;1772.0;1572.0;1672.0;708.0;708.0;348.0;1572.0;1324.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C](=[C][C][C]([C])[O])[C]([C])[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C](=[C][C]C([C])([c])[O])[C]([C])[O];157.121:[C](=[C][C]C([C])([c])[O])C([C])([C])[O];159.0807:[c]1[c][c][c][c]c1C([C])([C][C]=[C])[O];161.0962:[c]1[c][c][c][c]c1C([C])([C][C]=[C])[O];179.1064:[c]([c])c([c])C([C])([C][C]=[C][C]([C])[O])[O];180.1092:[C](=[C][C]C([C])(c([c])[c])[O])C([C])([C])[O];181.1119:[C](=[C][C]C([C])(c([c])[c])[O])C([C])([C])[O];219.1372:[c]1[c][c][c][c]c1C([C])([C][C]=[C]C([C])([C])[O])[O] 234.161979944 CNP0137447 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SPZUMECVMNZCHK 204.91947787966288 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0137447 0.7346763049243473
0.6262132094035053 InChI=1S/C15H22O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h7,11-12,16H,1,4-6,8-9H2,2-3H3 1144.0;1592.0;348.0;1492.0;1044.0;1056.0;1044.0;1144.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C]([C])[C]=[C]C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]([C][C]C(=[C])[C][O])[C]=[C];135.0786:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;159.0807:[C]1[C][C]([C][C]([C])C1=[C][C]=O)[C]=[C];161.0962:[C]1[C][C][C]C2([C])[C][C]C([C]=C12)=O;179.1064:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;180.1092:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;181.1119:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;219.1372:[C]1[C][C]([C]C2([C])[C][C]C([C]=C12)=O)C(=[C])[C][O] 234.161979944 CNP0176998 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZDUDOOVVZKDCK 204.80193049256928 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0176998 0.7001754363346704
0.6258224712534451 InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h4-5,10,12-13H,2,6-9H2,1,3H3,(H,16,17) 1144.0;908.0;348.0;1244.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1044.0;1044.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:[C]=[C][C][C]([C])[C]=[C];93.037:[C](=[C][C])[C]([C])[C]=O;95.0482:[C](=[C][C])[C]([C])[C]=O;95.0864:[C]1[C][C]([C][C]1)[C]=[C];123.0439:[C](=[C][C][C][C])[C]C(=O)[O];125.0601:[C](=[C][C][C][C])[C]C(=O)[O];125.0955:[C](=[C][C][C][C])[C]([C])[C]=O;141.0915:[C](=[C][C][C][C])[C]([C])C(=O)[O];179.1064:[C](=[C][C]C([C])([C]=[C])[C])[C]([C])C(=O)[O];180.1092:[C](=[C][C]C([C])([C]=[C])[C])[C]([C])C(=O)[O];181.1119:[C](=[C][C][C]([C])[C][C][C])[C]([C])C(=O)[O];219.1372:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]C(=O)[O] 234.161979944 CNP0215648 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IHMZZHKCEDANPL 204.67414026673603 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0215648 0.692264781156936
0.6252513424489379 InChI=1S/C15H22O2/c1-8-4-5-10-14(15(10,3)7-16)13-9(2)6-11(17)12(8)13/h9-10,13-14,16H,4-7H2,1-3H3 1060.0;1408.0;348.0;960.0;1056.0;1044.0;1044.0;796.0;1144.0;1044.0;960.0;960.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C][C]1)=O;95.0482:[C]1([C])[C]C([C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])[C]C(C(=[C])[C]1)=O;125.0955:[C]([C])[C][C]1[C]C1([C])[C][O];135.0786:C([C])([C])=C1C([C][C]([C])[C]1)=O;159.0807:[C]1[C]C([C])=C([C]=O)[C][C]2[C]1[C]2[C];161.0962:[C]1[C][C]=C2C([C][C]([C])[C]2[C][C]1)=O;179.1064:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;180.1092:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;181.1119:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C][C]([C])[C]2[C]3[C]1C3([C])[C][O])=O 234.161979944 CNP0288092 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XJNJKJKMYNGWRW 204.48735359413547 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0288092 0.6964792183609985
0.6221433973999638 InChI=1S/C15H22O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5-6,11-12,17H,1,7-9H2,2-4H3 1144.0;796.0;348.0;1392.0;1044.0;1044.0;1044.0;1539.0;1144.0;696.0;1492.0;796.0;696.0;1392.0;1144.0;796.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C]=[C])[C]=O;93.037:[C](=[C]C(=[C])[C])[C]=O;95.0482:[C](=[C])C([C]([C])[C])=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C](=[C][C]=[C])C([C][C])=O;117.0714:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;125.0955:[C]1[C][C][C][C]C1([C])[C]=O;135.0786:[C]1=[C]C(=[C])[C]C([C])([C])C1=O;157.121:[C]([C][C]C([C])([C])[O])[C]([C])[C]=O;159.0807:[C]1=[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;161.0962:[C]1=[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;179.1064:[C](=[C]C(=[C])[C][C][C]C([C])([C])[O])[C]=O;180.1092:[C](=[C])C([C]([C])[C][C][C]C([C])([C])[O])=O;181.1119:[C]1[C][C]([C][C]C1([C])[C]=O)C([C])([C])[O];219.1372:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])C1=O)[C]([C])[O] 234.161979944 CNP0436052 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA YDANCEIYLMDJPP 203.47090562348183 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0436052 0.6966240129858717
0.6221063133312564 InChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3 1492.0;348.0;1492.0;1156.0;1392.0;1492.0;1492.0;1492.0;1392.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])[C][C];93.037:[C](=[C])[C][C]([C])[C]=O;95.0482:[C]([C])[C]C([C][C])=O;95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:[C](=[C])[C]([C])[C]([C])[C]=O;111.0452:[C]([C])(C([C][O])=O)[C][C];123.0439:[C](=[C])[C][C]([C])C([C][O])=O;125.0601:[C](=[C])[C][C]([C])C([C][O])=O;125.0955:[C]([C])([C][O])[C]([C])[C][C][C];135.0786:C(=[C])([C][C])[C]([C])[C]([C])[C]=O;141.0915:[C]([C])([C](C([C][C])=O)[O])[C][C];157.121:[C]([C])([C](C([C][C])=O)[O])[C]([C])[C];159.0807:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C][C]=O;161.0962:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C][C]=O;179.1064:C(=[C])([C]([C])[C])[C]([C])[C]([C])C([C][O])=O;180.1092:C(=[C])([C]([C])[C])[C]([C])[C]([C])C([C][O])=O;181.1119:[C]1([C])[C](C([C]([C])[C]([C])C1([C])[C])=O)[O];219.1372:[C]1[C][C]2[C]C3([C])[C][C](C([C]([C])C13C2=[C])=O)[O] 234.161979944 CNP0306077 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QDTSSRCDTBHKAG 203.45877734393144 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0306077 0.6879443858211359
0.622058807252339 InChI=1S/C15H22O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12,16H,4-8H2,1-3H3 1244.0;1492.0;348.0;1492.0;1244.0;696.0;1044.0;1244.0;1044.0;1256.0;1144.0;696.0;1244.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:[C]1[C][C]([C][C]1)[C][O];95.0864:[C]1[C]C(=[C][C])[C]1[C];107.0502:[C]1[C]C(=[C][C]=O)[C]1[C];123.0439:[C]1([C][C]([C][C]1)[C][O])[C]=O;125.0601:[C]1([C][C]([C][C]1)[C][O])[C]=O;125.0955:[C]1([C]C([C])([C][C]1)[C])[C]=O;135.0786:[C]1[C]C2=[C]C([C][C]C12[C])=O;141.0915:[C]1([C]C([C])([C][C]1)[C][O])[C]=O;159.0807:[C]1[C]C2=[C]C([C]([C])[C]([C])C12[C])=O;161.0962:[C]1[C]C2=C([C])C([C][C]([C])C12[C])=O;179.1064:C([C])(=[C])C([C]1[C]C([C])([C][C]1)[C][O])=O;180.1092:C([C])(=[C])C([C]1[C]C([C])([C][C]1)[C][O])=O;181.1119:[C]([C]C([C])([C])[C][O])([C][C]=O)[C]([C])[C];219.1372:[C]1[C]C2=[C]C([C]3[C]C([C])([C][C]3C12[C])[C][O])=O 234.161979944 CNP0246011 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HPOGLDHHCCWZQO 203.4432405642431 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0246011 0.6939821727740069
0.6209797199638205 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h9,12-14,17H,1-2,4-8H2,3H3 1144.0;348.0;1592.0;796.0;1044.0;1244.0;696.0;1044.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C][C](C(=[C])[C][C]1)[O];125.0955:[C]1[C][C](C(=[C])[C][C]1[C])[O];135.0786:C(=[C])([C]=O)[C]([C])[C][C][C]=[C];159.0807:[C]1[C][C]([C][C]([C]=[C])[C]1)C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]([C]=[C])[C]1)C(=[C])[C]=O;179.1064:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];180.1092:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];181.1119:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];219.1372:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])[C]=O 234.161979944 CNP0191493 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WBBWQKSAADAKAF 203.09032696143183 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0191493 0.6888282860701254
0.617663122666724 InChI=1S/C15H22O2/c1-9-12-4-5-14(2)8-11(16)6-10(13(12)14)7-15(9,3)17/h6,9,12-13,17H,4-5,7-8H2,1-3H3 1256.0;1492.0;348.0;1492.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1392.0;1144.0;1492.0;1244.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C]C([C])=O)[C];93.037:[C]=[C]C([C][C][C])=O;95.0482:[C]=[C]C([C][C][C])=O;95.0864:[C]([C])[C]C([C])([C])[C];107.0502:[C]=[C]C([C][C]([C])[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];123.0439:C(=[C][C]=O)([C][C]([C])[O])[C];125.0601:[C](=[C]C([C])=O)[C][C]([C])[O];125.0955:[C]([C])([C])C([C])([C][C]=[C])[O];135.0786:[C]1[C][C][C]2[C]=[C]C([C][C]12)=O;141.0915:[C]([C])C([C])([C][C]=[C][C]=O)[O];159.0807:[C]1[C][C]([C])[C]2[C]=[C]C([C]C12[C])=O;161.0962:[C]1[C][C][C]2C(=[C]C([C]C12[C])=O)[C];179.1064:[C]([C])([C]([C])[C][C]=[C][C]=O)C([C])([C])[O];180.1092:[C]([C])([C]([C])[C][C]=[C][C]=O)C([C])([C])[O];181.1119:[C]([C])([C][C])C([C])([C][C]=[C]C([C])=O)[O];219.1372:[C]1[C][C]2[C]C([C])([C]C3=[C]C([C]C1([C])[C]32)=O)[O] 234.161979944 CNP0105961 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YVDIKOYRFZVBOY 202.00563963942724 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0105961 0.6960833382028666
0.6172350857421395 InChI=1S/C15H22O2/c1-11(6-5-9-15(3,4)17)13-8-7-12(2)14(16)10-13/h5,7-11,16-17H,6H2,1-4H3 1060.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;708.0;1572.0;348.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[c]([c])c([c])[C]([C])[C];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C]=[C]C([C])([C])[O])[C][c];135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];159.0807:[C]([C]=[C])[C]c1[c][c]c([C])c([c]1)[O];161.0962:[C]([C]=[C])[C]c1[c][c]c([C])c([c]1)[O];179.1064:[C]([C]=[C]C([C])([C])[O])[C]c([c])[c][c][O];180.1092:[C]([C]=[C]C([C])([C])[O])[C]([C])[c][c][c][O];181.1119:[C]([C]=[C]C([C])([C])[O])[C]([C])[c][c][c][O];219.1372:[C]([C]=[C]C([C])([C])[O])[C]c1[c][c]c([C])c([c]1)[O] 234.161979944 CNP0300172 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA DZGXYWVBUAZNOS 201.8656509148832 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0300172 0.7606365603469174
0.6152755020445704 InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3 708.0;796.0;348.0;348.0;348.0;1584.0;896.0;1572.0;1324.0;1672.0;1291.0;1784.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c][c][c]c([c]1)[C];95.0864:[C]([C][c][c])[C]([C])[C];125.0601:[C]([C][c])C([C])([C])O[C]=O;125.0955:[C]([C])([C])[C]OC([C])([C])[C];135.0786:[c]([c])c([c])[C][C]C([C])([C])[O];141.0915:[C]([C])C([C])([C])OC([C][C])=O;157.121:[C]([C])C([C])([C])OC([C]([C])[C])=O;179.1064:[c]1[c][c][c]c([c]1)[C][C][C]([C])O[C]=O;180.1092:[c]([c])[c][C][C]C([C])([C])OC([C][C])=O;181.1119:[C]([C][c][c])C([C])([C])OC([C]([C])[C])=O;219.1372:[c]1[c][c][c]c([c]1)[C][C]C([C])([C])OC([C][C])=O 234.161979944 CNP0398027 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H7]+;95.0864:[C7H11]+;125.0601:[C7H10O2-H]+;125.0955:[C8H15O-2H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA WCEXWNUHYPYHDN 201.2247725076612 57.0694_99.9;91.0535_48.6;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0398027 0.7408915614555879
0.614664120248007 InChI=1S/C15H22O2/c1-9-8-17-14-6-11-4-5-13(16)10(2)15(11,3)7-12(9)14/h8,10-11,13,16H,4-7H2,1-3H3 1256.0;796.0;348.0;2282.0;796.0;696.0;1492.0;796.0;2020.0;796.0;1144.0;2051.0;1244.0;796.0;1392.0;1392.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:c1([C])[c]oc([C])c1[C];125.0601:[C]([C][C][C][c]o[c])[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[c]1[c]oc2[C][C][C]([C])[C]c12;141.0915:[C]([C][C][C][c]o)[C]([C][C])[O];159.0807:[c]1[c]oc2[C][C]C([C])([C]c12)[C][C];161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];180.1092:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];181.1119:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];219.1372:[C]1[C][C]2[C]c3c([C]C2([C])[C]([C])[C]1[O])[c][c]o3 234.161979944 CNP0126743 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H13O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIWPDJPOLFTUJI 201.0248211646937 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0126743 0.7056559515403016
0.613211319273045 InChI=1S/C15H22O2/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2/h5-6,9,11,16-17H,7-8H2,1-4H3 1144.0;1672.0;348.0;808.0;696.0;896.0;1920.0;348.0;1056.0;1572.0;696.0;1920.0;1244.0;796.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C][C]C([C])([C][C])[c];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]1[C]C([C])([C]C1([C])[O])[c];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C]([C])[c][c][O])[C]([C])[O];159.0807:[c]1[c][c][c]c(c1C([C])([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[C]1[C]C([C])([C]C1([C])[O])c([c])c([c])[O];180.1092:[C]1[C]C([C])([C]([C])C1([C])[O])c([c])[c][O];181.1119:[C]1[C]C([C])([C]([C])C1([C])[O])c([c])[c][O];219.1372:[c]1[c][c][c]c(c1C2([C])[C][C]C([C])([C]2[C])[O])[O] 234.161979944 CNP0327767 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NUPFSZAGQWNRSQ 200.5496851569798 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0327767 0.7772270049161885
0.6101012280758377 InChI=1S/C15H22O2/c1-12-6-8-14(9-7-12)15(3,17)10-4-5-13(2)11-16/h5-9,16-17H,4,10-11H2,1-3H3 348.0;348.0;1772.0;1572.0;1672.0;708.0;708.0;348.0;1572.0;1324.0;1160.0;960.0;1572.0;1324.0;1224.0 2 91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C][C]([C])[O])=C([C])[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C][C]C([C])([c])[O])=[C][C][O];157.121:[C]([C][C]C([C])([c])[O])=C([C])[C][O];159.0807:[C][C][C]C([C])(c1[c][c][c][c][c]1)[O];161.0962:[C][C][C]C([C])(c1[c][c][c][c][c]1)[O];179.1064:[C]([C][C]C([C])(c([c])[c][c])[O])=[C][C][O];180.1092:[C]([C][C]C([C])(c([c])[c])[O])=C([C])[C][O];181.1119:[C]([C][C]C([C])(c([c])[c])[O])=C([C])[C][O];219.1372:[C]([C][C]C([C])(c1[c][c][c][c][c]1)[O])=C([C])[C][O] 234.161979944 CNP0287848 C15H22O2 91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GIBUWLSTZDPUEL 199.53253529231517 91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0287848 0.7308956810555903
0.608797292440142 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12,16H,1,4-9H2,2-3H3 1144.0;1592.0;348.0;1592.0;1044.0;1056.0;1044.0;1392.0;796.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:[C][C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]([C][C]C(=[C])[C][O])[C][C];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;179.1064:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;180.1092:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;181.1119:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;219.1372:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)C(=[C])[C][O] 234.161979944 CNP0144315 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PPEAYEMIWAFAFB 199.10608543239775 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0144315 0.6918275395679111
0.6040189577695279 InChI=1S/C15H22O2/c1-8-5-12(16)11-6-10-9(2)13(17)7-15(8,10)14(11,3)4/h8,11-12,16H,5-7H2,1-4H3 1492.0;348.0;1492.0;1392.0;1492.0;1492.0;1492.0;1392.0;1392.0;1492.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:C([C])(=[C][C][C])C([C])=O;123.0439:C([C])(=[C][C][C][C][O])[C]=O;125.0601:C([C])(=[C][C][C][C][O])[C]=O;125.0955:[C]([C])[C]([C][C]=O)[C]([C])[C];135.0786:C([C])(=[C][C][C][C]([C])[C])[C]=O;161.0962:C1([C])=C2[C][C]C([C])([C])[C]2[C]C1=O;179.1064:[C]1[C][C]([C][C]C2=C([C])C([C][C]12)=O)[O];180.1092:[C]1[C][C]([C][C]C2=C([C])C([C][C]12)=O)[O];181.1119:[C]([C])[C]([C][C]=O)C([C])([C])[C][C]([C])[O];219.1372:[C]1[C][C]([C]2[C]C3=C([C])C([C]C13C2([C])[C])=O)[O] 234.161979944 CNP0273549 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PIEDUYYYBWNKRX 197.5433394692241 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0273549 0.6841012450934362
0.603743497734921 InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12,14,16H,2,4-5,7-9H2,1,3H3 1144.0;348.0;1592.0;1392.0;796.0;1044.0;1044.0;1044.0;1044.0;1144.0;1308.0;796.0 2 57.0694:[C][C][C][C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]([C])[C][C][C]C(=[C])[C][O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;161.0962:[C]1[C][C][C][C]2[C]=[C]C([C]C12[C])=O;179.1064:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];180.1092:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];181.1119:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];219.1372:[C]1[C][C]([C][C]2[C]=[C]C([C]C12[C])=O)C(=[C])[C][O] 234.161979944 CNP0334810 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RUUMHHSGEYHQRB 197.45325074861924 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0334810 0.6870871858959795
0.6034144092049042 InChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3 1244.0;1592.0;348.0;1539.0;1044.0;1144.0;1044.0;796.0;796.0;1044.0;1244.0;796.0;1308.0;1308.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C])=C1[C][C][C]1[C];93.037:C1([C][C]([C])C1=[C])=O;95.0482:C1([C][C]([C])C1=[C])=O;95.0864:[C]1([C])[C][C]([C])[C][C]1;107.0502:[C]([C])=C1C([C][C]1[C])=O;125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:C([C])([C])=C1C([C]C1([C])[C])=O;159.0807:[C]=1[C][C]([C])[C]([C])C2([C])[C]C(C12)=O;161.0962:C=1([C])[C][C][C]([C])C2([C])[C]C(C12)=O;179.1064:[C]1[C][C]([C][C]1C2([C])[C]C([C]2)=O)[C][O];180.1092:[C]([C]C([C])([C])[C][O])C1([C])[C]C([C]1)=O;181.1119:[C]([C]C([C])([C])[C][O])C1([C])[C]C([C]1)=O;219.1372:[C]=1[C][C]2[C]C([C])([C][C]2C3([C])[C]C(C13)=O)[C][O] 234.161979944 CNP0231665 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YDNMVKRXGSEXEB 197.34562292276323 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0231665 0.6837241158146903
0.6031528394918376 InChI=1S/C15H22O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,11,17H,5,7,9H2,1-4H3 1144.0;1408.0;348.0;1856.0;1392.0;1308.0;1156.0;1144.0;1539.0;1392.0;696.0;796.0;696.0;1392.0;1308.0;1308.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C])C([C])([C])[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])[C]([C])[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;117.0714:[C]1=[C][C]C([C])=[C]C1([C])[C];125.0955:[C]([C])=[C][C][C]C([C])([C])[O];135.0786:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;159.0807:[C]1[C][C][C]C2=[C]C([C]=[C]C12[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C]=[C]C12[C])=O;179.1064:[C]=[C]C(C([C])=[C][C][C]C([C])([C])[O])=O;180.1092:C([C])(=[C][C][C]([C])C([C])([C])[O])C([C])=O;181.1119:C([C])(=[C][C][C]([C])C([C])([C])[O])C([C])=O;219.1372:[C]1[C][C]([C]C2=[C]C([C]=[C]C12[C])=O)C([C])([C])[O] 234.161979944 CNP0284548 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;117.0714:[C9H10-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LANJJAPTVZVEFL 197.26007700742645 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0284548 0.6837660999888879
0.601385523684836 InChI=1S/C15H22O2/c1-11-8-14(16)9-12(2)15(11,3)6-4-13-5-7-17-10-13/h5,7-8,10,12,14,16H,4,6,9H2,1-3H3 1144.0;348.0;348.0;796.0;1044.0;1044.0;1044.0;1044.0;1144.0;696.0;1044.0 2 57.0694:[C]([C])[C][C];95.0482:[C][C]c1[c][c]o[c]1;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]([C]c1[c][c]o[c]1)[C];125.0955:[C]1=[C][C]([C][C]([C])[C]1[C])[O];135.0786:[C]([C]c1[c][c]o[c]1)[C]([C])[C];161.0962:[C]([C]c1[c][c]o[c]1)[C]([C])C([C])=[C];179.1064:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];180.1092:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];181.1119:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];219.1372:[C]([C]c1[c][c]o[c]1)C2([C])[C]=[C][C]([C][C]2[C])[O] 234.161979944 CNP0171556 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CGYPYORTCRDMNT 196.68207947618825 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0171556 0.6898534977371233
0.6009690674075084 InChI=1S/C15H22O2/c1-9-7-12-15(4)10(2)11(5-6-16)8-13(17-12)14(9,15)3/h5-6,9-10,12-13H,7-8H2,1-4H3 1492.0;1244.0;348.0;796.0;1492.0;1504.0;1392.0;1492.0;1392.0;1144.0;1244.0;1244.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C]=C([C])[C])=O;95.0482:[C]([C]=C([C])[C][C])=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]([C]=[C][C][C][C][C])=O;111.0452:[C]([C]=[C][C][C]O[C])=O;123.0439:[C]([C]=[C][C][C]O[C][C])=O;125.0601:[C]([C]=[C][C][C]O[C][C])=O;125.0955:[C]1[C][C]2[C]([C])C1([C])[C]O2;135.0786:[C]1[C][C]2[C]([C])C1([C])[C]([C])O2;161.0962:[C]1([C])C(=[C])[C][C]2[C]([C])C1([C])[C]O2;179.1064:[C]([C]=C1[C][C]2[C]([C])C([C])([C]1)[C]O2)=O;180.1092:[C]([C]=C1[C][C]2[C]([C])C([C])([C]1)[C]O2)=O;181.1119:[C]([C]=C([C][C]O[C][C][C][C])[C][C])=O;219.1372:[C]([C]=C1[C][C]2C3([C])[C][C][C](C3([C])[C]1[C])O2)=O 234.161979944 CNP0195655 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YPYVNCRVCYQBRN 196.54587818199377 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0195655 0.6886903462380354
0.6000080715295639 InChI=1S/C15H22O2/c1-10(9-16)12-5-4-6-13-11(2)14(17)7-8-15(12,13)3/h9,12-14,17H,1-2,4-8H2,3H3 1144.0;348.0;1592.0;796.0;1044.0;1244.0;696.0;1044.0;1244.0;1044.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C][C])[C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:[C]([C])[C]C(=[C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C](C(=[C])[C][C]1)[O];125.0955:[C]1[C][C](C(=[C])[C][C]1[C])[O];135.0786:[C]1[C][C][C][C][C]1C(=[C])[C]=O;159.0807:[C]1[C][C][C]([C]=[C])[C][C]1C(=[C])[C]=O;161.0962:[C]1[C][C][C]([C]=[C])[C][C]1C(=[C])[C]=O;179.1064:[C]1[C][C](C(=[C])[C][C]1[C]C(=[C])[C]=O)[O];180.1092:[C]1[C][C](C(=[C])[C][C]1[C]C(=[C])[C]=O)[O];181.1119:[C]([C][C][O])C([C])([C]([C])C(=[C])[C]=O)[C];219.1372:[C]1[C][C][C]2C(=[C])[C]([C][C][C]2[C]1C(=[C])[C]=O)[O] 234.161979944 CNP0124190 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SBXCSAUFAWMPOI 196.23158616763988 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0124190 0.6764415182071088
0.5930946059653079 InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 348.0;1144.0;1772.0;1572.0;2120.0;2120.0;796.0;1772.0;1144.0;1672.0;2284.0;796.0;696.0;1572.0;1324.0;1224.0 2 91.0535:[c]1[c][c][c][c]c1[C];93.037:[c]1[C][C][C]([C][c]1)[O];95.0482:[c]1[C][C][C]([C][c]1)[O];95.0864:c([C])([c])c([C])[c][C];107.0502:[c]([C])c([C])[c][C][C][O];117.0714:[c]1[c]c([C])[c]c([C])c1[C];125.0955:[c]([C])c1[C][C][C]([C][c]1)[O];135.0786:[c]1[c][c][c]c([C][C][O])c1[C];141.0915:[c][C][C]([C]([C])C([C])([C])[O])[O];157.121:[c]([C])[c][C][C]([C][O])C([C])([C])[O];159.0807:[c]1[c][c]c2[C][C][C]([C]c2c1[C])[O];161.0962:[c]1[c][c]c2[C][C][C]([C]c2c1[C])[O];179.1064:[c]([c])c1[C][C]([C]([C][c]1)C([C])([C])[O])[O];180.1092:[c]([C])c1[C][C]([C]([C][c]1)[O])C([C])([C])[O];181.1119:[c]([C])c1[C][C]([C]([C][c]1)[O])C([C])([C])[O];219.1372:[c]1[c][c]c2[C][C]([C]([C]c2c1[C])[O])C([C])([C])[O] 234.161979944 CNP0421565 C15H22O2 91.0535:[C7H5+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CHZJSQCDRSPCMD 193.97054939503295 91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0421565 0.7223501203935788
0.5855916629545094 InChI=1S/C15H22O2/c1-8-9-4-5-14(2)7-12-15(3,17-12)13(14)10(9)6-11(8)16/h8-10,12-13H,4-7H2,1-3H3 1144.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1492.0;1392.0;696.0;1492.0;1244.0;1392.0;1392.0;1404.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C([C][C]1)=O;93.037:[C]1([C])[C]C([C][C]1)=O;95.0482:[C]1([C])[C][C][C]C1=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C][C][C]1[C]C([C][C]1)=O;123.0439:[C]([C][C]=O)[C]C1([C])[C]O1;125.0601:[C]([C][C]=O)[C]C1([C])[C]O1;125.0955:[C]12[C]C([C])([C])[C]C1([C])O2;135.0786:[C]1([C])[C][C]([C]C1=O)[C][C][C];161.0962:[C]1[C][C]2[C]C([C][C]2[C]C1([C])[C])=O;179.1064:[C]([C][C]=O)[C]1C([C])([C])[C][C]2C1([C])O2;180.1092:[C]([C][C]=O)[C]1C([C])([C])[C][C]2C1([C])O2;181.1119:[C][C][C]1[C]([C])C([C][C]1[C][C]([C])[O])=O;219.1372:[C]1[C][C]2[C]C([C][C]2[C]3C1([C])[C][C]4C3([C])O4)=O 234.161979944 CNP0425862 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RIZDJCPLWWGOHC 191.5167250586684 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0425862 0.6658681988257057
0.5804158568454532 InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;1572.0;696.0;796.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]([C])C([C])([C])[c][c];107.0502:[c]1[c]c([C])[c][c]c1[O];125.0955:[C]([C])C([C])([C])[c]c([c])[O];135.0786:[c]1[c][c][c]c(c1[O])[C]([C])[C];161.0962:[c]1[c][c][c]c(c1[O])C([C])([C])[C][C];179.1064:[C]([C][C]C([C])([C])c([c])c([c])[O])[C]=O;180.1092:[C]([C][C]C([C])([C])[c]c([c])[O])C([C])=O;181.1119:[C]([C][C]C([C])([C])[c]c([c])[O])C([C])=O;219.1372:[C]([C][C]C([C])([C])c1[c][c][c][c]c1[O])C([C])=O 234.161979944 CNP0272572 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VZVGQRFGIWZPQC 189.82398675952 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0272572 0.7668517871996955
0.5651846292579423 InChI=1S/C15H22O2/c1-10-6-12-7-15(3,9-17)8-14(12)11(2)13(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 1244.0;348.0;1572.0;1772.0;1572.0;1672.0;1672.0;1044.0;1224.0;1144.0;1244.0;796.0;1572.0;1572.0;1672.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([c])[C][C]([C])[C][c]1;93.037:[c]1[C][C]([C][c]1)[C][O];95.0482:[c]1[C][C]([C][c]1)[C][O];95.0864:c([C])([c])c([C])[c][C];107.0502:c1([c])[C][C]([C][c]1)[C][O];117.0714:c1([C])[c][c][c]c([C])c1[C];125.0955:[C]([C]c(c([C])[c])[c][C])[O];135.0786:[C]([C]c1[c][c][c][c]c1[C])[O];159.0807:[C]([C]c1[c][c]c([C])c([C])c1[C])[O];161.0962:[C]([C]c1c([C])[c][c]c([C])c1[C])[O];179.1064:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];180.1092:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];181.1119:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];219.1372:[C]([C]c1[c][c]c2[C]C([C])([C]c2c1[C])[C][O])[O] 234.161979944 CNP0331325 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NEZGFHNMFLQZSV 184.8426405233631 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0331325 0.694582268696225
0.5643383462884429 InChI=1S/C15H22O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-13,16H,3,5-8H2,1-2H3 1492.0;348.0;1504.0;1504.0;1392.0;1504.0;1392.0;1492.0;1392.0;1404.0;1392.0;1392.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C][C]C1[C];95.0482:[C]([C][C][C])=[C][C][O];95.0864:[C]1[C][C][C]C1([C])[C];107.0502:[C]=1[C][C][C][C]C1[C][O];111.0452:C1(=[C])[C]O[C]([C][C]1)[O];123.0439:C1(=[C])[C]O[C]([C]([C])[C]1)[O];125.0601:C1(=[C])[C]O[C]([C]([C])[C]1)[O];125.0955:[C]([C][C][C]([C])[C])=[C][C][O];141.0915:[C]([C])=[C][C]O[C]([C][C][C])[O];157.121:[C]([C][C][C]([O])O[C])[C][C]([C])[C];179.1064:[C]1[C][C]2[C]([O])O[C]C(=[C])C2([C][C])[C]1;180.1092:[C][C][C]1[C]([O])O[C]C(=[C])[C]1[C][C][C];181.1119:[C]=1[C][C]([C][C]C1[C]O[C][O])[C]([C])[C];219.1372:[C]=1[C][C]2[C]C34C1[C]O[C]([C]4[C][C][C]3[C]2[C])[O] 234.161979944 CNP0425668 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H16O2]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PVQQKZKDAUBDLC 184.56586516427805 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0425668 0.6658481058551189
0.5578450502656346 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h8-9,12-13H,5-7H2,1-4H3 1492.0;348.0;1492.0;1244.0;1392.0;1492.0;1144.0;1244.0;1392.0;1392.0;796.0 2 57.0694:[C]([C])[C][C];95.0482:[C]([C][C]=O)[C]([C])[C];95.0864:[C]([C])[C]1[C][C][C]1[C];107.0502:[C]1([C][C]=O)[C][C][C]1[C];125.0955:[C]([C])(C([C])=O)[C][C]([C])[C];135.0786:[C]1([C])C([C][C]2[C][C]1[C]2[C])=O;161.0962:[C]12[C]C([C][C]([C]1[C]([C])[C])[C]2[C])=O;179.1064:[C]([C][C]=O)C1([C])[C]2[C]C([C][C]1[C]2)=O;180.1092:[C]([C][C]=O)C1([C])[C]2[C]C([C][C]1[C]2)=O;181.1119:[C]([C])(C([C])=O)[C][C]C([C])([C])C([C])=O;219.1372:[C]1[C]C(C([C])([C])[C]2[C]3[C]C([C][C]2C13[C])=O)=O 234.161979944 CNP0263404 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PZYLIQGFDJFRCZ 182.4422441023755 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0263404 0.6385648085703111
0.5555929839534682 InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3 1492.0;1144.0;348.0;1492.0;1404.0;1044.0;1044.0;1144.0;1392.0;1156.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])=[C]C([C])([C])[O];95.0864:[C]1[C][C]1[C]([C])[C][C];125.0955:[C]1[C]C([C])([C])[C]O[C]1[C];135.0786:[C]12[C]C([C])([C][C]1)[C]O[C]2[C];141.0915:[C]12[C][C]([C][C]1[O])[C]O[C]2[C];179.1064:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];180.1092:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];181.1119:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];219.1372:[C]1[C]C12[C]=[C]C3([C]C4([C])[C][C]3C2([C])O[C]4)[O] 234.161979944 CNP0229120 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IRAZMEBBMCFGMQ 181.70570976965476 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 10 35 957 957_CNP0229120 0.6571781675650261
0.5436058113289998 InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17) 1492.0;1392.0;348.0;1392.0;1492.0;1508.0;1144.0;1244.0;1592.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:C([C])(=[C][C])[C]([C])[C];111.0452:[C]([C])(C(=O)[O])[C]([C])[C];117.0714:[C]1[C][C]C2([C][C][C][C]2)[C]1;123.0439:[C]1[C][C][C][C]1[C]C(=O)[O];125.0601:[C]1[C][C][C][C]1[C]C(=O)[O];141.0915:[C]([C])[C](C(=O)[O])[C]([C][C])[C];179.1064:[C]1[C]C(=[C])C2([C][C][C][C]2)[C]1C(=O)[O];180.1092:[C]1[C]C(=[C])C2([C][C][C][C]2)[C]1C(=O)[O];181.1119:[C]([C])([C][C]([C])[C]([C])C(=O)[O])[C]([C])[C];219.1372:[C]1[C]C2=[C]C([C])([C])[C]3[C][C]C2([C]3)[C]1C(=O)[O] 234.161979944 CNP0283846 C15H22O2 57.0694:[C4H7+H]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA DHPMFKAJSXGYDJ 177.7853260125358 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0283846 0.6490008436796972
0.5229591762347818 InChI=1S/C15H22O2/c1-7(13(16)17)8-4-5-14(2)9-6-10-12(11(8)9)15(10,14)3/h7-12H,4-6H2,1-3H3,(H,16,17) 1244.0;1392.0;348.0;1592.0;1156.0;1392.0;1492.0;1244.0;1392.0;1392.0;1392.0;1492.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]2[C]([C]1)[C]2[C];95.0482:[C][C][C][C]([C])[C]=O;95.0864:[C]1[C]C1([C])[C]([C])[C];111.0452:[C]([C])([C][C][C])C(=O)[O];117.0714:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];125.0601:[C]([C])([C]([C])[C][C])C(=O)[O];141.0915:[C]([C])([C]([C])[C][C][C])C(=O)[O];179.1064:[C]([C])([C][C]1[C][C][C]2[C]1[C]2[C])C(=O)[O];180.1092:[C]([C])([C][C]1[C][C][C]2[C]1[C]2[C])C(=O)[O];181.1119:[C]([C])([C]([C])[C][C]1[C]([C])[C]1[C])C(=O)[O];219.1372:[C]1[C][C]([C]C(=O)[O])[C]2[C]3[C][C]4[C]2C4([C])C13[C] 234.161979944 CNP0267771 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KNVWMYZTGDUOHT 171.03288026087355 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0267771 0.6253361114957295
0.2609563386374452 InChI=1S/C15H22O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 896.0;348.0;1772.0;2036.0;348.0;1160.0;796.0;960.0;712.0;2034.0;696.0;348.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C][C]=C([C])[C][O])[C]=[C];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C])[C]=[C][C][C]c1[c][c]o[c]1;161.0962:[C]([C][C])[C]=[C][C][C]c1[c][c]o[c]1;219.1372:[C]([C][C]=C([C])[C][O])[C]=[C][C][C]c1[c][c]o[c]1 234.161979944 CNP0222200 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;219.1372:[C14H19O2]+ UHFFFAOYSA AAVGOORHZRJMPA 85.34531230685704 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;219.1372_35.1 12 35 957 957_CNP0222200 0.48382289249832666
0.1710632651248493 InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2 696.0;348.0;612.0;696.0;348.0;796.0;448.0;808.0;796.0;448.0 2 57.0694:[C]([C])[C][C];79.0206:C(#[C])C#C[C][O];93.037:C(#[C])C#C[C]([C])[O];95.0482:[C]([C])=[C][C](C#[C])[O];95.0864:[C]([C][C][C][C]=[C])[C];107.0502:C(#[C])C#C[C]([C]=[C])[O];117.0714:C(#[C])C#C[C][C]=[C][C][C];125.0955:[C]([C][C][C][C]=[C][C][O])[C];135.0786:C(#[C])C#C[C]([C]=[C][C][C])[O];161.0962:C(#[C])C#C[C]([C]=[C][C][C][C][C])[O] 234.161979944 CNP0003065 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H4O]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;117.0714:[C9H7+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;161.0962:[C11H13O]+ UHFFFAOYSA KIIGQXVIHZSFAX 55.94594046858703 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;161.0962_26.2 10 35 957 957_CNP0003065 0.4220492384592348
1.0 InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/p+1 696.0;696.0;796.0;1772.0;1201.0;696.0 2 301.1768:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;302.1801:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;303.1851:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;335.1521:[C]([C])c1[c][c]c([C][C][C](c2[c][c]nc([c]2)=[N+])c([c])c(c([c])O[C])[O])n1;336.1546:[C]([C])c1[c][c]c([C][C]([C][O])[C](c([c][c])[c])c2[c][c][c]c(c2[O])O[C])n1;353.1637:[c]1[c][c]nc1[C][C]([C][O])[C](c2[c][c]nc([c]2)=[N+])c3[c][c][c]c(c3[O])O[C] 578.35884805609 CNP0264221 C34H48N3O5+ 301.1768:[C18H23NO3]+;302.1801:[C18H23NO3]+H+;303.1851:[C18H23NO3+H]+H+;335.1521:[C20H23N3O2-2H]+;336.1546:[C21H24NO3-2H]+;353.1637:[C20H22N3O3]+H+ UHFFFAOYSA QUJILRREMWWJDX 101.7061004619816 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8;353.1637_34.2 6 11 967 967_CNP0264221 1.0
0.9551780331477404 InChI=1S/C33H46N4O5/c1-35-22-33(16-8-9-17-33)42-28-19-23(18-25(30(28)40)37-31(34)36-2)10-4-5-11-29(39)32(14-6-7-15-32)21-24-12-13-26(38)27(20-24)41-3/h5,11-13,18-20,35,38,40H,4,6-10,14-17,21-22H2,1-3H3,(H3,34,36,37) 653.0;653.0;753.0;1729.0;1529.0 2 301.1768:[C]([C][C]c1[c][c]c(c([c]1)OC2([C][C][C][C]2)[C][N][C])[O])=[C][C]=O;302.1801:[C]([C][C]c1[c][c]c(c([c]1)OC2([C][C][C][C]2)[C][N][C])[O])=[C][C]=O;303.1851:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C])[c]c(c2[O])[N]C(=[N])[N][C];335.1521:[C]([C][C]c([c][c])[c])=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O;353.1637:[C]([C][C][c][c][c][c][O])=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O 578.3468205720001 CNP0091302 C33H46N4O5 301.1768:[C18H23NO3]+;302.1801:[C18H23NO3]+H+;303.1851:[C16H24N4O2-H]+;335.1521:[C22H25O3-2H]+;353.1637:[C22H25O4]+ UHFFFAOYSA IFFRNCHYQXCQGM 97.14743299840208 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;353.1637_34.2 5 11 967 967_CNP0091302 0.9770830021615278
0.9054979074284176 InChI=1S/C33H46N4O5/c1-22(2)28(36-32(41)42-33(4,5)6)31(40)37-18-16-26(17-19-37)29(38)35-27(20-24-10-8-7-9-11-24)30(39)34-21-25-14-12-23(3)13-15-25/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41) 653.0;653.0;753.0;1572.0 2 301.1768:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];302.1801:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];303.1851:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];353.1637:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]c([c])[c])[O])N=C([C]2[C][C]N([C][C]2)[C]=O)[O] 578.3468205720001 CNP0378083 C33H46N4O5 301.1768:[C17H23N3O2]+;302.1801:[C17H23N3O2]+H+;303.1851:[C17H23N3O2+H]+H+;353.1637:[C20H23N3O3]+ UHFFFAOYSA WQEBEVCPWIKAII 92.09466114102877 301.1768_999.0;302.1801_168.3;303.1851_25.2;353.1637_34.2 4 11 967 967_CNP0378083 0.9129112123010034
0.8569644344451138 InChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1 1508.0;908.0;808.0;796.0;958.0;448.0 2 301.1768:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c]c([C][C])[c][c]c2[O])[c];302.1801:[C]1[C][C][C]([C][C][C]1[C])[C]([C][C]([C][C]c2[c][c]c([c][c]2)[O])[O])[O];303.1851:[C]1[C][C][C]([C][C][C]1[C])[C]([C][C]([C][C]c2[c][c]c([c][c]2)[O])[O])[O];335.1521:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c]c([C])[c][c]c2[O])c3[c][c]nc([c]3)=[N];336.1546:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c][c][c][c]c2[O])c([c][c])[c]c=[N];353.1637:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c][c][c][c]c2[O])c3[c][c]nc([c]3)=[N] 578.35994521591 CNP0006600 C34H48N3O5- 301.1768:[C18H20NO3+2H]+H+;302.1801:[C19H28O3-2H]+;303.1851:[C19H28O3-H]+;335.1521:[C20H19N3O2+H]+H+;336.1546:[C20H20N2O3]+;353.1637:[C20H21N3O3+H]+H+ UHFFFAOYSA CMDJBVMBWNJWON 87.15851086202 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8;353.1637_34.2 6 11 967 967_CNP0006600 0.8981990638486236
0.8361180389287318 InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 653.0;653.0;753.0 2 301.1768:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O;302.1801:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O;303.1851:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O 578.3468205720001 CNP0245651 C33H46N4O5 301.1768:[C17H23N3O2]+;302.1801:[C17H23N3O2]+H+;303.1851:[C17H23N3O2+H]+H+ UHFFFAOYSA DTWYSRGYILSCBZ 85.03830526536065 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0245651 0.8628431179720326
0.8003195432984752 InChI=1S/C36H50O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-28-27-34(29-41-32(5)37)35(42-33(6)38)26-25-31(4)23-21-22-30(2)3/h8-9,11-12,14-15,17-18,22,25,29,35H,7,10,13,16,19-20,24,26-28H2,1-6H3 796.0;1103.0;1103.0;1203.0;696.0;696.0 2 227.057:[C]([C]C(=[C]OC([C])=O)[C]OC([C])=O)O[C]=O;301.1768:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];302.1801:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];303.1851:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];335.1521:C(#[C])C([C])=[C][C][C](C([C][C]OC([C][C])=O)=[C]OC([C])=O)OC([C])=O;336.1546:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]C(=[C]OC([C])=O)[C]OC([C])=O 578.36073932 CNP0433894 C36H50O6 227.057:[C10H12O6-H]+;301.1768:[C19H25O3]+;302.1801:[C19H25O3]+H+;303.1851:[C19H25O3+H]+H+;335.1521:[C18H22O6]+H+;336.1546:[C18H24O6]+ UHFFFAOYSA RZZIQLIPTFIEGP 81.39737987240196 227.057_10.5;301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8 6 11 967 967_CNP0433894 0.9131218961904541
0.7857854893084832 InChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3 696.0;796.0;1392.0 2 301.1768:[C]1C#C[C](C23[C][C]C([C])([C]1)[C][C]3C(=[C][C]=O)[C]([C])[C][C]2[O])[O];302.1801:[C]1C#C[C](C23[C][C]C([C])([C]1)[C][C]3C(=[C][C]=O)[C]([C])[C][C]2[O])[O];303.1851:[C]1[C]C([C])([C])[C][C]2C3=[C]C([C][C]([C])C3([C])[C][C](C12[C][O])[O])=O 578.36073932 CNP0097859 C36H50O6 301.1768:[C19H24O3]+H+;302.1801:[C19H24O3+H]+H+;303.1851:[C19H26O3]+H+ UHFFFAOYSA KVIQCEXDFMCCJK 79.91917791717597 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0097859 0.9468318628051003
0.7591821290701543 InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 753.0;958.0;958.0 2 301.1768:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C]([C])[C][C])[O])[O];302.1801:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O];303.1851:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O] 578.3468205720001 CNP0111384 C33H46N4O5 301.1768:[C18H26N2O2-H]+;302.1801:[C17H24N3O2]+;303.1851:[C17H24N3O2]+H+ UHFFFAOYSA CYHTXDRWMHKFIP 77.2134538881502 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0111384 0.8157202601831431
0.7591821290701543 InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-21-25-14-12-23(3)13-15-25)36-29(38)26-16-18-37(19-17-26)31(40)27(20-24-10-8-7-9-11-24)35-32(41)42-33(4,5)6/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 753.0;958.0;958.0 2 301.1768:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C]([C])[C][C])[O])[O];302.1801:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O];303.1851:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O] 578.3468205720001 CNP0182950 C33H46N4O5 301.1768:[C18H26N2O2-H]+;302.1801:[C17H24N3O2]+;303.1851:[C17H24N3O2]+H+ UHFFFAOYSA RUFGZDRLDWAREU 77.2134538881502 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0182950 0.8161175120322358
0.7451102967025119 InChI=1S/C36H50O6/c1-9-22(2)31-26(17-13-14-23(3)32-24(4)21-39-34(5,6)41-32)27-19-29(40-30(37)18-25-15-11-10-12-16-25)35(7,38)20-28(27)33-36(31,8)42-33/h9-17,24,26-29,31-33,38H,18-21H2,1-8H3 1172.0;1072.0;972.0;796.0 2 301.1768:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];302.1801:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];303.1851:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];353.1637:[c]1[c][c][c]c([c]1)[C]C(=O)O[C]2[C][C]3[C]([C]=[C])[C]C4([C])[C]([C]3[C]C2([C])[O])O4 578.36073932 CNP0073598 C36H50O6 301.1768:[C19H27O3-2H]+;302.1801:[C19H27O3-H]+;303.1851:[C19H27O3]+;353.1637:[C22H26O4-H]+ UHFFFAOYSA VZMNFEYDUQMUPB 75.7822626916826 301.1768_999.0;302.1801_168.3;303.1851_25.2;353.1637_34.2 4 11 967 967_CNP0073598 0.8661240111749355
0.6551500514534888 InChI=1S/C36H50O6/c1-19(14-24(38)31-33(4,5)42-31)28-23-12-13-27-34(6)16-22(20-10-9-11-21(37)15-20)30(41)32(2,3)29(34)26(40)18-36(27,8)35(23,7)17-25(28)39/h9-11,15,19,22,24,26-27,29,31,37-38,40H,12-14,16-18H2,1-8H3 1144.0;1144.0;796.0 2 301.1768:[c]1[c][c]c([c]c1[C]2[C]C3([C])[C][C]([C])[C][C]([C]3[C]([C])C2=O)[O])[O];302.1801:[C]1[C]C2=C([C][C][C]([C]3C([C])([C])O3)[O])C([C]C2([C])C([C])([C])[C]1)=O;303.1851:[C]1[C]C2=C([C]([C])[C][C]([C]3C([C])([C])O3)[O])C([C]C2([C])[C]([C])[C]1)=O 578.36073932 CNP0165173 C36H50O6 301.1768:[C19H23O3+H]+H+;302.1801:[C19H27O3-H]+;303.1851:[C19H28O3-H]+ UHFFFAOYSA HBEWXTSWYKRMCZ 66.63275695080095 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0165173 0.8713017157448922
0.6310431619683068 InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41) 1629.0;1729.0;1058.0;1572.0 2 301.1768:[c]1[c]c([C])[c][c]c1[N]C([C]([C][c])N=C([C]2[C][C][N][C][C]2)[O])=O;302.1801:[c]1[c]c([C])[c][c]c1[N]C([C]([C][c])N=C([C]2[C][C][N][C][C]2)[O])=O;335.1521:[c]1[c][c][c]c([c]1)[C][C](C([N]c2[c][c]c([C])[c][c]2)=O)N=C([C][C][C][N])[O];353.1637:[c]([c])[c][C][C](C([N]c1[c][c]c([C])[c][c]1)=O)N=C([C]2[C][C]N([C][C]2)[C]=O)[O] 578.3468205720001 CNP0379020 C33H46N4O5 301.1768:[C17H21N3O2+H]+H+;302.1801:[C17H21N3O2+2H]+H+;335.1521:[C20H22N3O2-H]+;353.1637:[C20H23N3O3]+ UHFFFAOYSA NOJZRBHTPMQHAI 64.18093922699514 301.1768_999.0;302.1801_168.3;335.1521_23.9;353.1637_34.2 4 11 967 967_CNP0379020 0.7302359375212153
0.5888240604411751 InChI=1S/C36H50O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3 1392.0;1392.0;1392.0 2 301.1768:[C]1[C]C(C([C])([C])[C]([C])C1([C])C2=C([C])[C]([C])C([C])(C([C]2)=O)[O])=O;302.1801:[C]1[C]C(C([C])([C])[C]([C])C1([C])C2=C([C])[C]([C])C([C])(C([C]2)=O)[O])=O;303.1851:[C]1[C][C](C([C])([C])[C]2[C][C][C]3C(=[C]C(C([C])([C]3[C])[O])=O)C12[C])[O] 578.36073932 CNP0080698 C36H50O6 301.1768:[C19H25O3]+;302.1801:[C19H25O3]+H+;303.1851:[C19H27O3]+ UHFFFAOYSA PQWZTIFQLLOKAH 59.88699904566209 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0080698 0.9251487072822487
0.0 InChI=1S/C35H47NO6/c1-20(37)42-23-10-13-34(2)22(17-23)6-7-24-25-8-9-27(35(25,3)14-11-26(24)34)29(38)18-28-31-21(12-15-36(28)4)16-30-32(33(31)39-5)41-19-40-30/h6,16,23-28H,7-15,17-19H2,1-5H3/p+1 2 578.34761467609 CNP0062528 C35H48NO6+ UHFFFAOYSA GYQGIZSWANUMBG 0.0 0 11 967 967_CNP0062528 0.35839013666877645
1.0 InChI=1S/C14H24N2O5/c1-7(2)16-11(17)5-9-12(18)13(19)10(21-9)6-15-14(20)8-3-4-8/h7-10,12-13,18-19H,3-6H2,1-2H3,(H,15,20)(H,16,17) 1521.0;1604.0;1044.0 2 120.0645:[C]([C][N])([C]([C][O])[O])[O];155.0688:[C]([C])C(=N[C][C][C]([C][O])[O])[O];225.1133:[C]1[C][C]1C(=N[C][C]O[C][C]C(=N[C][C])[O])[O] 300.168521868 CNP0166090 C14H24N2O5 120.0645:[C4H7NO3+2H]+H+;155.0688:[C7H11NO3-2H]+;225.1133:[C11H17N2O3]+ UHFFFAOYSA JZAGMCTVWGDPFY 118.2393404584102 120.0645_629.5;155.0688_561.1;225.1133_684.2 3 6 975 975_CNP0166090 1.0
0.9013951698915504 InChI=1S/C19H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(20)21/h2-4,6-7,9-10,15,18H,1,5,8,11-13,16H2,(H,20,21) 448.0;696.0;448.0 2 109.1009:[C](=[C])[C]=[C][C][C]=[C][C];120.0645:[C](=[C])[C][C]C#CO[C]=[C];155.0688:C([C])#CO[C]=[C][C][C]C(=O)[O] 300.172544628 CNP0242092 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H8O]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA HNCZZAFOQUEHGF 106.58037038037354 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0242092 0.9382390497189492
0.8705831234023804 InChI=1S/C17H21N3O2/c1-11-18-15(8-16(19-11)17-3-2-6-22-17)14-9-20-5-4-12(14)7-13(20)10-21/h2-3,6,8,12-14,21H,4-5,7,9-10H2,1H3/p+1 1001.0;2382.0;1686.0 2 120.0645:c1([C])[n+]c([c][c]n1)[C][C];155.0688:[c]([c][c])[c]-c1[c]c([C])[n+]c([C])n1;225.1133:[c]1[c][c]oc1-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3[C] 300.17065336409 CNP0045261 C17H22N3O2+ 120.0645:[C7H8N2]+;155.0688:[C10H9N2-2H]+;225.1133:[C15H16NO-H]+ UHFFFAOYSA CGTCYNFBUSDQCF 102.9371743253202 120.0645_629.5;155.0688_561.1;225.1133_684.2 3 6 975 975_CNP0045261 0.9469840151483884
0.8679627717832117 InChI=1S/C14H24N2O5/c1-16-11-8-5-14(13(20)21,6-9(15)12(18)19)4-7(8)2-3-10(11)17/h7-11,16-17H,2-6,15H2,1H3,(H,18,19)(H,20,21) 1056.0;1144.0 2 155.0688:[C]([C]C([C])([C])C(=O)[O])([C]=O)[N];225.1133:[C]1[C]C([C][C]1[C]([C][O])[N][C])([C][C][N])C(=O)[O] 300.168521868 CNP0430463 C14H24N2O5 155.0688:[C7H9NO3]+;225.1133:[C11H18N2O3-H]+ UHFFFAOYSA JROYJQYNQWSYIJ 102.62734567810055 155.0688_561.1;225.1133_684.2 2 6 975 975_CNP0430463 0.9217833993486977
0.8391271310040028 InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)16(19)14(21-15-11,10(5)7-2)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3 1168.0;1213.0 2 155.0688:[C]([C])[C]([C])[C]([C]=O)N([C]=O)[O];225.1133:[C]([C])[C]([C])[C]=NOC([C]([C])[C][C])([C]=O)[N][O] 300.168521868 CNP0071977 C14H24N2O5 155.0688:[C7H10NO3-H]+;225.1133:[C11H19N2O3-2H]+ UHFFFAOYSA WRXCRISIINLULD 99.21783853067126 155.0688_561.1;225.1133_684.2 2 6 975 975_CNP0071977 0.9170977083882962
0.7478649028368356 InChI=1S/C19H24O3/c1-12(2)19(20)22-11-17-14(4)10-21-18(17)9-16-8-6-7-13(3)15(16)5/h8,10H,1,6-7,9,11H2,2-5H3 448.0;1044.0;896.0 2 109.1009:[C]1[C][C]=[C]C([C])=C1[C];120.0645:c1([C])[c]oc([C][C]=[C])[c]1;155.0688:c1([C])[c]oc([C])c1[C]O[C]=O 300.172544628 CNP0194950 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA JLLYJOGUWWSQET 88.42705286342047 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0194950 0.8905295843015844
0.6998874240117202 InChI=1S/C19H24O3/c1-13(2)7-5-8-14(3)11-12-19(21)18(20)17-15(4)9-6-10-16(17)22-19/h6-7,9-11,21H,5,8,12H2,1-4H3 696.0;808.0;1056.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c][c][c]c(c1[C])[C]=O;155.0688:[C]([C])C([C])=[C][C]C([C]=O)([O])[O] 300.172544628 CNP0288963 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA LYYYGBZWTAWUFH 82.75422741028149 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0288963 0.8764432913308152
0.6494588561958556 InChI=1S/C19H24O3/c1-5-6-7-8-15-13(4)18(11-17(15)20)22-19(21)16-10-14(16)9-12(2)3/h5-7,9,14,16,18H,1,8,10-11H2,2-4H3 1203.0;1044.0;896.0 2 109.1009:C([C])([C])=[C][C]1[C][C]1[C];120.0645:[C](=[C])[C]=[C][C]C(=[C])[C]=O;155.0688:C1([C])=C([C])C([C][C]1O[C]=O)=O 300.172544628 CNP0143390 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA VQXSOUPNOZTNAI 76.79158681147145 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0143390 0.8943935152047312
0.5982161772768358 InChI=1S/C19H24O3/c1-13-6-5-7-14(2)12-17-16(9-8-13)18(21-4)10-11-19(17)22-15(3)20/h7-8,10-11H,5-6,9,12H2,1-4H3 696.0;1056.0;2120.0 2 109.1009:[C]([C][C]=[C][C])C([C])=[C];120.0645:[c]1[c]c(c([C])[c][c]1)O[C];155.0688:[c]([c]c([c])O[C])[c]OC([C])=O 300.172544628 CNP0144037 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA FPGCUIOILXROSV 70.73268625276447 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0144037 0.8214781854651076
0.5982161772768358 InChI=1S/C19H24O3/c1-7-19(5)11-15-14(10-16(19)12(2)3)17(21-6)8-9-18(15)22-13(4)20/h7-9,16H,1-2,10-11H2,3-6H3 696.0;1056.0;2120.0 2 109.1009:[C](=[C])[C]([C])[C]C(=[C])[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C];155.0688:[c]([c][c]O[C])c([c])OC([C])=O 300.172544628 CNP0298492 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA QCFQEHNXVNMRPG 70.73268625276447 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0298492 0.8249336041125859
0.5729094675452037 InChI=1S/C19H24O3/c1-18(2)15-11-12-19(3,22-18)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3 1516.0;1684.0;1056.0 2 109.1009:[C]([C][C][C]([C])[C])[C][C];120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C]1[C][C][C][C](C1([C])[O])O[C]=O 300.172544628 CNP0175775 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA DYIIHPYIPBWANQ 67.74043758492384 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0175775 0.8080035198814148
0.5669341332414375 InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)21-14(10(5)7-2,16(19)15-11)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3 1256.0 2 225.1133:[C]([C])[C]([C])[C](C(=O)O[C][C])N(N=[C][C][C])[O] 300.168521868 CNP0109774 C14H24N2O5 225.1133:[C11H19N2O3-2H]+ UHFFFAOYSA BRMWWPSDPHSCIF 67.03391799782801 225.1133_684.2 1 6 975 975_CNP0109774 0.7784605090035757
0.559561056909461 InChI=1S/C19H24O3/c1-11-15-12(20)9-19-7-6-17(2,10-19)5-4-14(19)18(15,3)8-13(21)16(11)22/h6-8,12,14,20-21H,4-5,9-10H2,1-3H3 1392.0;1256.0;1492.0 2 109.1009:[C]([C][C])C([C])([C]=[C])[C];120.0645:C1([C])=[C][C]([C])[C]=[C]C1=O;155.0688:C([C])(=[C][C]([C])[O])C(C(=[C])[O])=O 300.172544628 CNP0110802 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H5O+2H]+H+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA IGKWUYLCIMTVNA 66.1621303151856 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0110802 0.7978499185203408
0.5576909899048893 InChI=1S/C19H24O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,7,14,16-17H,1-2,6,8-12H2,3H3 1392.0;1404.0;1404.0 2 109.1009:[C][C]C(=[C])[C][C][C][C];120.0645:C(=[C])=[C][C][C]=C([C])[C]=O;155.0688:[C]([C]C(=[C])[C][C]O[C]=O)[C][O] 300.172544628 CNP0225781 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H10O3]+H+ UHFFFAOYSA DNLGLROXRPVTKW 65.94101482595201 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0225781 0.8479915687013782
0.5257682857384717 InChI=1S/C19H24O3/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-13,20H,4,6,14H2,1-3H3 696.0;348.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0309641 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA YFASDGOQOINOOM 62.16649533966584 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0309641 0.7671541766242381
0.5237126866070182 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-7,10,12-13,21-22H,8-9,11H2,1-3H3 1324.0;1672.0;1772.0 2 109.1009:[C]([C])=[C][C]=[C][C][C][c];120.0645:[C](=[C])[C]=[C][C][C][c][c][O];155.0688:[C]([C])c(c([C]=O)[c][O])c([c])[O] 300.172544628 CNP0122349 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA ZNSOEVHEUKFQSM 61.9234426541159 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0122349 0.7628350193203345
0.5125967045269342 InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3 796.0;348.0 2 109.1009:[C]1[C][C]C([C])([C])[C]1[C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0172068 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H7O]+H+ UHFFFAOYSA QDCGSCBAIQIGDY 60.609096264419264 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0172068 0.7740609334269141
0.5087296361046754 InChI=1S/C19H24O3/c1-3-4-5-6-9-12-15-19(21)16-13-10-7-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-6,9,16-17H2,2H3 348.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C]=[C];120.0645:[C]#CC#C[C][C]([C]=[C])[O] 300.172544628 CNP0202792 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA PXUIARWAXXDGPS 60.151856644663845 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0202792 0.741863109400178
0.5038001454214445 InChI=1S/C19H24O3/c1-11-9-19(21-10-11)14-8-12(2)16-13(15(14)17(20)22-19)6-5-7-18(16,3)4/h8,11H,5-7,9-10H2,1-4H3 1224.0;2032.0;2020.0 2 109.1009:[C]1[C][C]C([C])([C])[c][c]1;120.0645:[C]1([C])[C][C](c([c])[c])O[C]1;155.0688:[C]1([C])[C]C([c][c])(O[C]1)O[C]=O 300.172544628 CNP0237993 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA ZOIFYOGQGNHQEI 59.568996917482735 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0237993 0.7680081623524044
0.4976747044035748 InChI=1S/C19H24O3/c20-17(12-11-15-7-3-1-4-8-15)13-18(21)14-19(22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2 448.0;1672.0 2 120.0645:[c]1[c][c][c]c([c]1)[C]([C])[O];155.0688:[c]([c])[c][C]([C][C]([C][C][O])[O])[O] 300.172544628 CNP0293495 C19H24O3 120.0645:[C8H9O-H]+;155.0688:[C8H12O3-H]+ UHFFFAOYSA SHAZKLZWCSSUKD 58.84472881151294 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0293495 0.7549386174459283
0.4927050757073701 InChI=1S/C15H20N6O/c1-12-14(18-17-13-6-5-7-16-10-13)15(22)21(19-12)11-20-8-3-2-4-9-20/h5-7,10,17H,2-4,8-9,11H2,1H3 696.0;1115.0 2 120.0645:[c]1[c][c]n[c]c1[N]N=[C];155.0688:C=1([C])C(C(N([C][N])N1)=O)=N[N] 300.16985925999995 CNP0250603 C15H20N6O 120.0645:[C6H5N3]+H+;155.0688:[C5H6N5O+2H]+H+ UHFFFAOYSA IGCSKYLEXXRXQU 58.2571231921505 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0250603 0.7296739166249759
0.4883930859493858 InChI=1S/C19H24O3/c1-18(2)14-10-11-19(3,12-14)17(18)22-16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,17,20H,10-12H2,1-3H3 1044.0;348.0 2 109.1009:[C]1[C][C]([C][C]1[C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0187867 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA LJFZGZTWGSJZCU 57.74727636710303 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0187867 0.7616253849430995
0.4781421225958265 InChI=1S/C19H24O3/c1-5-6-7-13-11-16(20)21-18-12(2)17-14(10-15(13)18)8-9-19(3,4)22-17/h10-11H,5-9H2,1-4H3 2020.0;1772.0;2020.0 2 109.1009:[C]([C])[C][C]c([c])[c][c];120.0645:[C]1[C][c]c([c])OC1([C])[C];155.0688:c([C])([c]O[C]([C])[C])[c]oc=O 300.172544628 CNP0234926 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H10O-2H]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA UBEFPYAIMCOTOR 56.53520922111484 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0234926 0.8265986695141689
0.4626608994074282 InChI=1S/C19H24O3/c1-5-15(2)11-13-17(19(3,4)21)22-18(20)14-12-16-9-7-6-8-10-16/h5-10,12,14,17,21H,1-2,11,13H2,3-4H3 1684.0;796.0 2 120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C](=[C])C(=O)O[C]([C])C([C])([C])[O] 300.172544628 CNP0344348 C19H24O3 120.0645:[C8H6O+H]+H+;155.0688:[C8H12O3-H]+ UHFFFAOYSA IHGOKMQWGBMELK 54.70471960182918 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0344348 0.7429140010640432
0.4249924619485644 InChI=1S/C19H24O3/c1-15-8-11-17(12-9-15)19(2,21)14-22-18(20)13-10-16-6-4-3-5-7-16/h3-8,10,13,17,21H,9,11-12,14H2,1-2H3 1684.0;1044.0 2 120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C](=[C])C(=O)O[C]C([C])([C][C])[O] 300.172544628 CNP0321156 C19H24O3 120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA PAYHVYKEFSEKKA 50.25082840059424 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0321156 0.7313241241704311
0.4243007196068446 InChI=1S/C19H24O3/c1-15(2)5-4-6-16(3)13-14-22-18-10-7-17(8-11-18)9-12-19(20)21/h5,7-13H,4,6,14H2,1-3H3,(H,20,21) 696.0;808.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0132319 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA YVUIEZRRBFTENR 50.16903724234214 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0132319 0.7202700531732673
0.4234861896478306 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3 712.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:[C]([C])=[C][C](C#CC#[C])[O] 300.172544628 CNP0287521 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA XLZZUDXEHSVXOR 50.07272775720471 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0287521 0.6971490888277405
0.4234861896478306 InChI=1S/C19H24O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-7,9,17H2,2H3 712.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(#[C])C#C[C]([C]=[C][C])[O] 300.172544628 CNP0297761 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WFUJLLBLXRMATA 50.07272775720471 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0297761 0.6991118750257111
0.4225067641946874 InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3 808.0;712.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0234215 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA SFZVRHWQKJMBGD 49.95692113759688 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0234215 0.7105926918556206
0.4220119453019643 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3 712.0;808.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:[C](=[C])[C](C#CC#C[C])[O] 300.172544628 CNP0241155 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA MMRIWXRWXAPEDX 49.898414078074936 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0241155 0.6998940879737263
0.4182999919332617 InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2 1672.0;448.0 2 109.1009:[C]([C][C]c([c])[c][c])[C];120.0645:[C]([C])c1[c][c]c([c][c]1)[O] 300.172544628 CNP0260993 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA UYJAYWZGEZOHRU 49.45951515994717 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0260993 0.7336025058170158
0.4146934600228886 InChI=1S/C19H24O3/c1-13(2)7-8-17-12-16(9-10-18(17)21-6)15(5)22-19(20)11-14(3)4/h7-12,15H,1H2,2-6H3 960.0;1672.0 2 120.0645:[c]1[c][c][c]c([C])c1O[C];155.0688:[c]([c][c][C]([C])O[C]=O)[c]O[C] 300.172544628 CNP0296557 C19H24O3 120.0645:[C8H7O]+H+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA PRWUBGUSQIBSRO 49.03308120552245 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0296557 0.7154385419559733
0.414393583765413 InChI=1S/C19H24O3/c1-14(2)5-4-6-15(3)7-10-17-13-16(8-11-18(17)20)9-12-19(21)22/h5,7-9,11-13,20H,4,6,10H2,1-3H3,(H,21,22) 696.0;896.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([C]=[C])[c][c]c1[O] 300.172544628 CNP0120962 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H5O+2H]+H+ UHFFFAOYSA WRYBGDJPGIBASV 48.99762403461939 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0120962 0.7112667074094393
0.4135705595902913 InChI=1S/C19H24O3/c1-3-18(2)19(21)22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20/h3,6,8-9,11,13,15-16H,4,10,12,14,17H2,1-2H3 896.0;708.0 2 109.1009:C([C][C]=[C][C][C][C])#[C];120.0645:C([C])#C[C]=[C][C]=[C][C][O] 300.172544628 CNP0156282 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZRECHGNXQJXVQF 48.90031019897168 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0156282 0.7001895796171554
0.4111861522403797 InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3 808.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(C#C[C][C]1[C]([C])O1)#[C] 300.172544628 CNP0142582 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WGUFHMCIXUZUAL 48.61837944653395 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0142582 0.699981848192721
0.3998047720530818 InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3 808.0;896.0 2 109.1009:[C]([C])[C][C][C]=[C][C]=[C];120.0645:[C](=[C])[C]=[C][C]=[C][C]([C])[O] 300.172544628 CNP0245036 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA OHFODISPAOYBLZ 47.27265255968142 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0245036 0.6884826976879883
0.3944805791996362 InChI=1S/C19H24O3/c1-3-4-5-12-15-19(21)16-13-10-8-6-7-9-11-14-17-22-18(2)20/h3,11,13-14,16,19,21H,1,4-5,10,12,15,17H2,2H3 972.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(C#C[C][C]=[C][C][O])#[C] 300.172544628 CNP0309424 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA ZTWKZIUIWNKUJP 46.64312350821664 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0309424 0.6898374660510996
0.3928046707385191 InChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3 696.0;1144.0 2 109.1009:[C]1[C][C]=[C][C]([C])[C]1[C];120.0645:[C]1[C][C]=C([C]=O)[C]([C])[C]1 300.172544628 CNP0423542 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA PYPZEDQQBAVKFJ 46.44496519710548 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0423542 0.7140647398436987
0.3890762300887168 InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3 708.0;1172.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0289176 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H5O+2H]+H+ UHFFFAOYSA ZFJUNJXFNHXLTD 46.00411683373453 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0289176 0.6876505049803382
0.3883997641636251 InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22) 1044.0;796.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c]c([c][c][c]1)C([C])=O 300.172544628 CNP0351001 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA VUSNLFYUMKLEAV 45.92413194890909 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0351001 0.7130442471579523
0.3795860889287966 InChI=1S/C19H24O3/c1-11-7-13-12(9-18(11)22-4)8-14-15(10-17(13)21)19(2,3)6-5-16(14)20/h7-9,15-16,20H,5-6,10H2,1-4H3 1392.0;696.0 2 109.1009:[C]([C])C([C])([C])[C][C]=[C];120.0645:c1([C])[c][c][c][c]c1O[C] 300.172544628 CNP0163221 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA UBBRYIQJGCMDGN 44.882008802128354 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0163221 0.7179546334123869
0.3795860889287966 InChI=1S/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3 1392.0;696.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C] 300.172544628 CNP0228430 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA HYTUXCLDWATLGA 44.882008802128354 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0228430 0.7332225972316414
0.3789599489980987 InChI=1S/C19H24O3/c1-11-8-12-13(9-15(11)21-4)17-19(22-17)7-5-6-18(2,3)16(19)10-14(12)20/h8-9,16-17H,5-7,10H2,1-4H3 1404.0;696.0 2 109.1009:[C]([C])[C][C]C([C])([C])[C];120.0645:c1([C])[c][c][c][c]c1O[C] 300.172544628 CNP0137503 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H8O]+ UHFFFAOYSA UHKMNUDOCJNLBQ 44.80797442968796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0137503 0.7255267942805571
0.3789599489980987 InChI=1S/C19H24O3/c1-5-6-16-15-9-7-12-11-13(21-4)8-10-14(12)17(15)22-18(20)19(16,2)3/h8,10-11,16H,5-7,9H2,1-4H3 1404.0;696.0 2 109.1009:[C]([C])[C][C]C([C][C])=[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C] 300.172544628 CNP0268111 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA FRIZANYPWBEYHQ 44.80797442968796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0268111 0.7196342485136149
0.3771777719569123 InChI=1S/C19H24O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3 1439.0;696.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0188934 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA UFJSAIWDELKQEO 44.59725099175796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0188934 0.7076697196680065
0.3769433870404603 InChI=1S/C19H24O3/c1-18(2)17-19(21)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-20/h4,6,8,10-11,13,18,20H,12,14-17H2,1-2H3 1397.0;712.0 2 109.1009:[C]([C])=[C][C]=[C][C][C][C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0207492 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA CNBBGYNWCSLFQW 44.56953747382328 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0207492 0.6808373102092291
0.370946810982557 InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3 1572.0;696.0 2 109.1009:[c][c][c][C][C]([C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0165233 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JXMPPMXQQGPEPV 43.8605062757281 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0165233 0.7212713389213514
0.370946810982557 InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)12-19(16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3 1572.0;696.0 2 109.1009:[c][c][c][C][C]([C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0243073 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA LZSBDAAZSUIPOM 43.8605062757281 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0243073 0.6980398585485138
0.3700766735975293 InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0036742 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JPSFSZXAYMJGAK 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0036742 0.696317672912304
0.3700766735975293 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0287152 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA BPEWUONYVDABNZ 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0287152 0.7239152083140813
0.3700766735975293 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0289530 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZHOLUHXKCIXGSR 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0289530 0.6992554867370895
0.3700766735975293 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h7-9,13-15,17,22H,3-6,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0422813 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZHWCPUFUYVTHSO 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0422813 0.6955440295390569
0.3672847870995381 InChI=1S/C19H24O3/c1-4-18-9-7-14-17(3)8-5-6-12(2)13(17)10-15(20)19(14,11-18)22-16(18)21/h4,13-14H,1-2,5-11H2,3H3 696.0;1592.0 2 109.1009:[C]1[C][C][C]([C])[C]C1=[C];120.0645:C(=[C])([C])[C]([C][C]=O)[C][C] 300.172544628 CNP0283364 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA RDEOJUIEJXKMQT 43.42751098705699 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0283364 0.7133113940564556
0.3554294709494332 InChI=1S/C19H24O3/c1-4-18(2)7-8-19(3)12(11-18)5-6-14-15(17(21)22)9-13(20)10-16(14)19/h4,9-10,12,20H,1,5-8,11H2,2-3H3,(H,21,22) 1044.0;1144.0 2 109.1009:[C](=[C])C([C])([C])[C][C][C];120.0645:[C]([C])c1[c][c]c([c][c]1)[O] 300.172544628 CNP0202948 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA HINQPZSXRLXOFR 42.02574622454265 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0202948 0.6982278964699445
0.3472730736340288 InChI=1S/C19H24O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10-11,13,21H,5-6,9H2,1-4H3 796.0;1756.0 2 109.1009:[C]1[C][C]C([C])([C])[C][C]1;120.0645:[C](=[C][C][C]=O)[C][C]([C])[C] 300.172544628 CNP0213102 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H9O-H]+ UHFFFAOYSA ARIHKTILOHXDDH 41.06133918545249 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0213102 0.7040704411794801
0.3439266060474056 InChI=1S/C18H24N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h4-5,8-9,14-15H,1-3,6-7,10-13H2 2082.0;1882.0 2 120.0645:[C]1[C][C]([C]N1[C][C])[c][n];155.0688:[C]1[C][C]([C]N1[C][C][C])[c]s 300.166019768 CNP0010625 C18H24N2S 120.0645:[C7H10N2-2H]+;155.0688:[C8H12NS]+H+ UHFFFAOYSA XGCVISTXVBMJAA 40.66565506514471 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0010625 0.6537444855552776
0.3407073201372507 InChI=1S/C19H24O3/c1-11(20)12-5-6-14-13(9-12)10-15-16-18(14,2)7-4-8-19(16,3)17(21)22-15/h9-10,14-16H,4-8H2,1-3H3 1392.0;1044.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]1[C]C(=[C]C(=[C])[C]1)[C]=O 300.172544628 CNP0272270 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA LRYKWHACOCKPKB 40.28500882238095 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0272270 0.7506541514888623
0.3329143342259098 InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C]C(=[C])[C]([C])[C][C];120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0049985 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA RDZRMCWJXAYYAO 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0049985 0.7162046402781433
0.3329143342259098 InChI=1S/C19H24O3/c1-12(4-3-9-20)18-17(22)11-16-15-6-5-14(21)10-13(15)7-8-19(16,18)2/h3-4,9,13,15-16H,5-8,10-11H2,1-2H3 1392.0;1144.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])=C1C([C][C][C]1[C])=O 300.172544628 CNP0079623 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA VOQNECNRNGXENR 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0079623 0.656114996293874
0.3329143342259098 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C]C(=[C])[C]([C])[C][C];120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0260120 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA RZRPTBIGEANTGU 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0260120 0.6547373815898042
0.3329143342259098 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C][C]([C])[C]([C])[C]=[C];120.0645:[C][C][C]1[C]C([C]=[C][C]1)=O 300.172544628 CNP0340562 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA NYLSQMMWVJMFFO 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0340562 0.6532574314406313
0.3325559111460353 InChI=1S/C14H24N2O5/c1-14(2,3)4-11(18)16-8-5-20-13-9(6-21-12(8)13)19-7-10(15)17/h8-9,12-13H,4-7H2,1-3H3,(H2,15,17)(H,16,18) 708.0 2 155.0688:[C]1([C]O[C]2[C][C]O[C]12)N=[C][O] 300.168521868 CNP0047285 C14H24N2O5 155.0688:[C7H9NO3]+ UHFFFAOYSA SONQJYNSBDWLIL 39.32119159945288 155.0688_561.1 1 6 975 975_CNP0047285 0.6619827009377137
0.3325559111460353 InChI=1S/C14H24N2O5/c1-3-8(4-2)14(18)16-9-5-20-13-10(6-21-12(9)13)19-7-11(15)17/h8-10,12-13H,3-7H2,1-2H3,(H2,15,17)(H,16,18) 708.0 2 155.0688:[C]1([C]O[C]2[C][C]O[C]12)N=[C][O] 300.168521868 CNP0065356 C14H24N2O5 155.0688:[C7H9NO3]+ UHFFFAOYSA DSKJFOSPRWFOJI 39.32119159945288 155.0688_561.1 1 6 975 975_CNP0065356 0.6619827009377137
0.3323458325682812 InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22) 1044.0;1539.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c][c][c][c]c1[C][O] 300.172544628 CNP0285797 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA GIJYIDPOODRNAM 39.2963520469748 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0285797 0.67679059166969
0.3323458325682812 InChI=1S/C19H24O3/c1-11(20)12-8-13-14(9-15(12)21)19(4)7-5-6-18(2,3)17(19)10-16(13)22/h8-9,17,21H,5-7,10H2,1-4H3 1044.0;1539.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])c1[c][c][c][c]c1[O] 300.172544628 CNP0434919 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA VHHSSGMDZBRFPZ 39.2963520469748 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0434919 0.6886844996597785
0.3320464287848428 InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c][c]c([C])c([c]1)O[C] 300.172544628 CNP0227724 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA PUEXVLNGOBYUEW 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0227724 0.7016475269655849
0.3320464287848428 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c]c([c][c][c]1)O[C] 300.172544628 CNP0275981 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA YBCPNMOFBUWYTP 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0275981 0.707631266274705
0.3320464287848428 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c][c]c([c][c]1)O[C] 300.172544628 CNP0402404 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WHEUWNKSCXYKBU 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0402404 0.707631266274705
0.3311979048059834 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h3-4,9,13-15,17,22H,5-8,10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0155367 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA JDBXHXOAXIPCIC 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0155367 0.6812561292464683
0.3311979048059834 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0237146 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA WBVXIQWOMMQAAX 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0237146 0.7218199671406531
0.3311979048059834 InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0365252 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA PTBDXTFUXPCGIP 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0365252 0.689965790372671
0.3305060172540256 InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3 1439.0;1144.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0211058 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA XRCFMDPVHKVRDJ 39.07881349765193 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0211058 0.6524174911414605
0.3296381118129585 InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16,21H,3-4,6,8,10H2,1-2H3 1439.0;1156.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0179547 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA JCJRNURQXRSFJI 38.9761929307199 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0179547 0.6845118772420066
0.3296381118129585 InChI=1S/C19H24O3/c1-18-6-5-14-13(15(18)8-12(20)9-18)4-3-11-7-16(21)17(22)10-19(11,14)2/h7,10,13-15,22H,3-6,8-9H2,1-2H3 1439.0;1156.0 2 109.1009:[C]([C])C1([C])[C][C][C][C]1;120.0645:C1([C])=[C]C([C]=[C][C]1[C])=O 300.172544628 CNP0248838 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA SYSRWPPDCRIMSN 38.9761929307199 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0248838 0.671598318578881
0.3285181106667836 InChI=1S/C19H24O3/c1-11-13-6-7-18(2)14-10-22-9-12(14)4-5-16(18)19(13,3)8-15(20)17(11)21/h9-10,13,16,21H,4-8H2,1-3H3 1656.0;1044.0 2 109.1009:[C][C][C]([C][C])[C]([C])[C];120.0645:[C]1[C]c2[c]o[c]c2[C][C]1 300.172544628 CNP0214676 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA ADTIOZCGXFZGDH 38.84376473388351 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0214676 0.6932772566532696
0.3214219171484092 InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 1639.0;1144.0 2 109.1009:[C]1[C][C][C]=[C]C1([C])[C];120.0645:[C]1[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0207987 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA NPQAMUFQEFLLCY 38.00471549250567 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0207987 0.6818199083097839
0.318796041193473 InChI=1S/C19H24O3/c1-11(2)18(20)22-16-7-6-14-8-17-15(12(3)10-21-17)9-19(14,5)13(16)4/h6,10,13,16H,1,7-9H2,2-5H3 1156.0;1656.0 2 109.1009:[C]1[C]=[C][C]([C])[C]([C])[C]1;120.0645:[c]([C])[c]c([C][C]=[C])o[c] 300.172544628 CNP0256051 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA QQVRIMHAWJJLMU 37.69423365146842 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0256051 0.6980983496722045
0.3168293169010024 InChI=1S/C19H24O3/c1-10-11-4-7-19-9-17(2,15-16(19)22-15)6-5-13(19)18(11,3)8-12(20)14(10)21/h8,13,15-16,20H,4-7,9H2,1-3H3 1756.0;1144.0 2 109.1009:[C][C]C(=[C][C])[C]([C])[C];120.0645:[C]1[C][C][C]2[C][C]1[C]3[C]2O3 300.172544628 CNP0166143 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA AWRVRRYXPDHNKT 37.46168946826316 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0166143 0.688983462503698
0.3159614114599354 InChI=1S/C19H24O3/c1-12-13-3-6-19-8-7-18(10-19,11-20)5-4-15(19)17(13,2)9-14(21)16(12)22/h7-9,15,20-21H,3-6,10-11H2,1-2H3 1756.0;1156.0 2 109.1009:[C][C]C(=[C][C])[C]([C])[C];120.0645:C1([C])=[C][C]([C])[C]=[C]C1=O 300.172544628 CNP0226650 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA DFYJKIABSSJZRO 37.35906890133113 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0226650 0.6684283745571484
0.3120037712034028 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3 1324.0;1572.0 2 109.1009:[C]([C])[C][C]=[C][C]=[C][c];120.0645:[C]([C])=[C][C]=[C][c]c([c])[O] 300.172544628 CNP0167140 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JXIPKNRBDKQMAN 36.89112012762707 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0167140 0.6501353821939735
0.3102313352163982 InChI=1S/C19H24O3/c1-12-9-16-17-14(11-22-16)3-4-15(20)18(17)19(12,2)7-5-13-6-8-21-10-13/h6,8,10-12,15,18,20H,3-5,7,9H2,1-2H3 1920.0;1156.0 2 109.1009:[C]([C][c])[C]([C])[C]([C])[C];120.0645:[C]1[C]c2[c]o[c]c2[C][C]1 300.172544628 CNP0365080 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA JEUMEIXMPGRZHR 36.681548465518894 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0365080 0.6555405234052918
0.3098306958447578 InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21) 1392.0;1539.0 2 109.1009:[C]([C])[C][C]C([C])([C])[C];120.0645:c1([C])[c][c][c][c]c([c]1)[O] 300.172544628 CNP0183594 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA QCERTNNJMAPQRG 36.63417713045446 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0183594 0.6865452982313732
0.3076387642714602 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3 1324.0;1672.0 2 109.1009:[C]([C])=[C][C][C][C]=[C][c];120.0645:[C](=[C])[C][C][C]=[C][c][c][O] 300.172544628 CNP0151542 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA YMWWYKZCNJAKQU 36.37500458689779 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0151542 0.6517887934408514
0.305170936921963 InChI=1S/C19H24O3/c1-10(2)13-15(20)11-9-12-18(3,4)7-6-8-19(12,5)14(11)17(22)16(13)21/h9-10,20H,6-8H2,1-5H3 1308.0;1756.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])([C])[C]=C([C][C]=[C])[O] 300.172544628 CNP0086456 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA WMWMKDIHCOZLTG 36.08321030872801 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0086456 0.6695073793793167
0.305170936921963 InChI=1S/C19H24O3/c1-10(2)13-15(20)11-9-12-18(3,4)7-6-8-19(12,5)14(11)17(22)16(13)21/h9-10,21H,6-8H2,1-5H3 1308.0;1756.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C]=[C]C([C])([C])[C])[C]=O 300.172544628 CNP0286745 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA VWUGNBHOYLFPRZ 36.08321030872801 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0286745 0.6822759278719305
0.2977114502678113 InChI=1S/C14H24N2O5/c1-13(2,3)11(20)15-8(10(18)19)7-9(17)16-12(21)14(4,5)6/h8H,7H2,1-6H3,(H,15,20)(H,18,19)(H,16,17,21) 896.0 2 155.0688:[C]([C])(C(=O)[O])N=C([C]([C])[C])[O] 300.168521868 CNP0289386 C14H24N2O5 155.0688:[C7H11NO3-2H]+ UHFFFAOYSA AAPZCKKQRNKCKE 35.2012055265828 155.0688_561.1 1 6 975 975_CNP0289386 0.6235975409960163
0.2872564338234984 InChI=1S/C19H24O3/c1-13(2)5-7-15-11-17(20)12-16(8-6-14(3)4)18(15)9-10-19(21)22/h5-6,9-12,20H,7-8H2,1-4H3,(H,21,22) 1772.0;1672.0 2 109.1009:[C]([C]=C([C])[C])c([c])[c];120.0645:[C]([C]=[C][C])[c][c]c([c])[O] 300.172544628 CNP0238968 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA QNSRZGLDNYHDKG 33.96501127772541 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0238968 0.6389465395345993
0.2872564338234984 InChI=1S/C19H24O3/c1-13(2)5-7-16-12-18(20)17(8-6-14(3)4)11-15(16)9-10-19(21)22/h5-6,9-12,20H,7-8H2,1-4H3,(H,21,22) 1772.0;1672.0 2 109.1009:[C]([C]=C([C])[C])c([c])[c];120.0645:[C]([C]=[C][C])c([c])c([c])[O] 300.172544628 CNP0276560 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA FKXGYQIWTOHMAE 33.96501127772541 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0276560 0.6418880291154443
0.2832591703648858 InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21) 1772.0;1772.0 2 109.1009:[C]([C]=C([C])[C])[c][c][c];120.0645:[C]([C]=C([C])[C])[c]c([c])[O] 300.172544628 CNP0163789 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA KABCFARPAMSXCC 33.49237748274055 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0163789 0.638899683868161
0.2756203701523907 InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2 448.0 2 120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0317783 C19H24O3 120.0645:[C8H9O-H]+ UHFFFAOYSA GIJBVGHAAVSQGB 32.58917078372156 120.0645_629.5 1 6 975 975_CNP0317783 0.6604524451593344
0.2691705285720321 InChI=1S/C19H24O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h8,10-12,21H,4-7,9H2,1-3H3 2579.0;1572.0 2 109.1009:[C]([C])[C][C][C][c][c][c];120.0645:[C]([C])[C]c1[c][c]c([c])o1 300.172544628 CNP0195151 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA RYJGNNLHJOBOTP 31.826545769198734 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0195151 0.654511692702096
0.2022338528819983 InChI=1S/C19H24O3/c1-10-4-6-18(3)12(8-10)5-7-19-14(18)9-13-15(16(19)22-19)11(2)17(20)21-13/h9-10,12,14,16H,4-8H2,1-3H3 796.0 2 109.1009:[C]1[C][C]([C])[C][C][C]1[C] 300.172544628 CNP0146467 C19H24O3 109.1009:[C8H14-H]+ UHFFFAOYSA XLXHGROHDWBKGZ 23.911997383130647 109.1009_793.7 1 6 975 975_CNP0146467 0.6448692602771035
0.2022338528819983 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h5,11,15,19H,2,4,6-10H2,1,3H3 796.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C] 300.172544628 CNP0329317 C19H24O3 109.1009:[C8H14-H]+ UHFFFAOYSA HFSJXKPZIMSSBU 23.911997383130647 109.1009_793.7 1 6 975 975_CNP0329317 0.5873975685164927
0.1773992366449832 InChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3 1144.0 2 120.0645:[C]1=[C][C][C][C](C1=[C])[C][O] 300.172544628 CNP0087502 C19H24O3 120.0645:[C8H9O-H]+ UHFFFAOYSA FYKPJEAJLMQUNZ 20.97556873872825 120.0645_629.5 1 6 975 975_CNP0087502 0.6452249945375802
0.1461390976025888 InChI=1S/C17H21N3O2/c1-15-7-19-9-16(2,13(15)21)10-20(8-15)17(19)11-5-3-4-6-12(11)18-14(17)22/h3-6,13,21H,7-10H2,1-2H3,(H,18,22)/p+1 1728.0 2 120.0645:[c]1[c][c]c([c][c]1)[C][C][O] 300.17065336409 CNP0110845 C17H22N3O2+ 120.0645:[C8H5O+2H]+H+ UHFFFAOYSA LQVISEVAOZSCMX 17.27939051571734 120.0645_629.5 1 6 975 975_CNP0110845 0.5542975785557127
0.1240710946372302 InChI=1S/C19H24O3/c1-19(2,20)11-10-16-17(21-3)12-15(13-18(16)22-4)14-8-6-5-7-9-14/h5-9,12-13,20H,10-11H2,1-4H3 2448.0 2 120.0645:[c]([c])c([c])-[c][c][c]O[C] 300.172544628 CNP0140871 C19H24O3 120.0645:[C8H7O]+H+ UHFFFAOYSA QVLFFJKDQGHKMW 14.6700843998591 120.0645_629.5 1 6 975 975_CNP0140871 0.5812932077832954
1.0 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h2,17H,1,3-9,14-16H2 696.0;448.0;1297.0;708.0;837.0;696.0;696.0;696.0;696.0;348.0;908.0;348.0;348.0 2 43.0183:O([C])[C];57.0689:[C](=[C])[C][C];71.049:[C]([C])O[C][C];79.0229:C(#[C])C#C[C][O];87.0438:[C]([C])O[C][C][O];91.0561:[C]([C])[C]C#CC#[C];95.0854:[C]([C])[C][C][C]C#[C];105.0327:C([C])#CC#C[C]O[C];105.0707:[C]([C])[C][C]C#CC#[C];137.0598:C([C])#CC#C[C]O[C][C][O];137.0945:[C]([C])[C][C]C#CC#C[C][O];193.1221:[C]([C])[C][C][C]C#CC#C[C]O[C][C][O];194.1256:[C]([C])[C][C][C]C#CC#C[C]O[C][C][O] 248.177630008 CNP0319009 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H2O]+H+;87.0438:[C4H7O2]+;91.0561:[C7H6]+H+;95.0854:[C7H10]+H+;105.0327:[C7H5O]+;105.0707:[C8H8]+H+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA BGMHTWAIDRNJIY 258.6928459866733 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0319009 0.6474215781969651
0.955688183228246 InChI=1S/C16H24O2/c1-12(2)5-6-13-7-8-15(17)14(11-13)9-10-16(3,4)18/h5,7-8,11,17-18H,6,9-10H2,1-4H3 796.0;448.0;796.0;1672.0;1672.0;1224.0;796.0;1572.0;1772.0;896.0;1324.0;348.0;348.0 2 43.0183:[C]([C])[O];57.0689:C([C])([C])=[C];71.049:[C]([C])[C]([C])[O];79.0229:[c]([c][c][c])[c][O];91.0561:[C]([C]=[C][C])[c][c][c];95.0854:[C]([C]=C([C])[C])[c][c];105.0327:[c]1[c]c([C])[c][c]c1[O];105.0707:[C]([C]=[C][C])c([c][c])[c];137.0598:[C]([C]c([c])c([c])[O])[C]([C])[O];137.0945:[c]1[c]c([C])[c]c([C][C])c1[O];169.123:[c]([c])c(c([C][C]C([C])([C])[O])[c])[O];193.1221:[c]1[c]c([C])[c]c([C][C]C([C])([C])[O])c1[O];194.1256:[c]1[c]c([C])[c]c([C][C]C([C])([C])[O])c1[O] 248.177630008 CNP0297177 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA PHHVRUIBGWRBDD 247.22969599514823 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0297177 0.6459546426682539
0.948574124048984 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,5-6,8-9,12-13H,4,7,10-11,14-15H2,1H3,(H,17,18) 448.0;808.0;448.0;348.0;1172.0;348.0;908.0;612.0;1160.0;348.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])=[C][C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C])[C][C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C](=[C])[C][C]=[C][C][C];95.0854:[C]([C])=[C][C][C]=[C][C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C](=[C])[C][C][C]=[C][C][C][C]=O;169.123:[C]([C])=[C][C][C][C]=[C][C][C]C(=O)[O];193.1221:[C](=[C])[C][C]=[C][C][C][C]=[C][C][C]C(=O)[O];194.1256:[C](=[C])[C][C]=[C][C][C][C]=[C][C][C]C(=O)[O] 248.177630008 CNP0242405 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA PWDGZOJXLJLQTE 245.38933977954736 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0242405 0.7321374537397588
0.94221123375288 InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3 796.0;1144.0;448.0;348.0;696.0;348.0;1156.0;1044.0;796.0;1044.0 2 43.0183:[C]([C])[O];57.0689:C([C])([C])=[C];71.049:[C]=[C][C]([C])[O];79.0229:[C](=[C][C][C])[C]=O;95.0854:[C]([C]=C([C])[C])[C][C];137.0598:[C]1=[C][C]([C]C([C])([C])C1=O)[O];137.0945:[C]([C]=C([C])[C])C([C])([C])[C]=O;169.123:[C]([C]=C([C])[C])C([C])([C][C][O])[C]=O;193.1221:[C]1=[C][C]([C]C([C])([C][C]=C([C])[C])C1=O)[O];194.1256:[C]1=[C][C]([C]C([C])([C][C]=C([C])[C])C1=O)[O] 248.177630008 CNP0223152 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA DHMJQJOXFBGZRW 243.7433055801472 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0223152 0.8953685971133719
0.9013668783913812 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18) 808.0;448.0;348.0;1172.0;348.0;908.0;612.0;896.0;348.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C]=[C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C])[C][C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C](=[C])[C][C]=[C][C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])=[C][C][C]=[C][C][C][C]=O;193.1221:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]C(=O)[O];194.1256:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]C(=O)[O] 248.177630008 CNP0250252 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA IVTCJQZAGWTMBZ 233.1771630491901 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0250252 0.699944062936507
0.8308328323372822 InChI=1S/C16H24O2/c1-2-3-5-10-15-11-12-16(18-15)17-13-14-8-6-4-7-9-14/h4,6-9,15-16H,2-3,5,10-13H2,1H3 1056.0;348.0;708.0;1784.0;708.0;360.0;1256.0;2132.0;708.0;2032.0;1572.0;448.0;1244.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]1[C][C]O[C]1;79.0229:[c]([c])c([c])[C][O];87.0438:[C]1[C][C]O[C]1[O];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C])[C][C][C][C][C];105.0327:[c]([c])c([c][c])[C]O[C];137.0598:[c]1[c][c][c]c([c]1)[C]O[C][O];137.0945:[c]([c])c([c][c])[C]O[C][C][C];169.123:[C]([C])[C][C][C]1[C][C][C](O[C][c])O1;193.1221:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O2;194.1256:[C]([C])[C][C]O[C]O[C]c1[c][c][c][c][c]1 248.177630008 CNP0420452 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H13-2H]+;105.0327:[C7H7O-2H]+;137.0598:[C8H8O2]+H+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA YJAPUDMCOBMJRE 214.93050993650013 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0420452 0.5905522431937953
0.8233405139979509 InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 1572.0;708.0;348.0;448.0;808.0;1572.0;1684.0;696.0;348.0;1684.0;1203.0;460.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])[c][C][C]=O;87.0438:[C]([C])[C]O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];105.0327:[c]([c])c([c][c])[C][C]=O;105.0707:[c]1[c][c][c]c([c]1)[C][C];137.0598:[c]1[c][c][c]c([c]1)[C]C(=O)[O];169.123:[C]([C])[C][C][C][C][C]OC([C][c])=O;193.1221:[C]([C])[C][C]OC([C]c1[c][c][c][c][c]1)=O;194.1256:[C]([C])[C][C][C][C][C]OC([C][c][c][c])=O 248.177630008 CNP0076352 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;105.0327:[C7H6O-H]+;105.0707:[C8H7+H]+H+;137.0598:[C8H7O2+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA VGYPAVUJUMQTGE 212.9923007822604 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0076352 0.6016075402592393
0.8177923934897815 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3 1572.0;808.0;348.0;448.0;808.0;1572.0;1584.0;696.0;1203.0;360.0;448.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])c([c])[C]=O;87.0438:[C]([C])[C]O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];105.0327:[c]1[c][c][c]c([c]1)[C]=O;137.0598:[c]1[c][c][c]c([c]1)C(=O)O[C];169.123:[C]([C])[C][C][C][C][C][C]OC([c])=O;193.1221:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;194.1256:[C]([C])[C][C][C][C][C][C]OC([c][c][c])=O 248.177630008 CNP0285305 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H9]+;71.049:[C4H8O-H]+;79.0229:[C5H3O]+;87.0438:[C4H6O2]+H+;91.0561:[C7H5+H]+H+;105.0327:[C7H5O]+;137.0598:[C8H7O2+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA VUHMHACHBVTPMF 211.55704169812495 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;105.0327_27.2;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0285305 0.6012234957349466
0.8018184219183793 InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-14-11-15(17)13(2)16(18)12-14/h5-6,11-12,17-18H,3-4,7-10H2,1-2H3 1224.0;612.0;1324.0;1684.0;1324.0;796.0;708.0;1772.0;348.0;1572.0;1772.0;612.0;712.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])[C][C];71.049:[c]([C])c([c])[O];79.0229:c([C])([c][c])[c][O];87.0438:c([C])([c][O])[c][O];95.0854:[C]([C])[C]=[C][C][C][C];105.0327:c1([C])[c][c][c][c]c1[O];105.0707:[C](=[C])[C][C][C][C][c][c];137.0598:c1([C])c([c]c([C])[c]c1[O])[O];137.0945:[C](=[C])[C][C][C][C][c][c][c][O];169.123:[C]([C])[C][C][c][c]c(c([C])[c][O])[O];193.1221:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)[O])[O];194.1256:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)[O])[O] 248.177630008 CNP0081575 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HQWPRNPELYVAOC 207.42468953060876 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0081575 0.6166315978928232
0.8015355079217464 InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3 1572.0;708.0;348.0;448.0;708.0;1572.0;696.0;348.0;1584.0;1784.0;1672.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])([C])O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[c]([c])[c][C][C]([C])[C];105.0707:[c]([c])c([c])[C][C]([C])[C];137.0598:[c]([c])[c][C]C([C])([C])O[C]=O;137.0945:[c]1[c][c][c]c([c]1)[C][C]([C])[O];169.123:[C]([C])[C][C]C(=O)OC([C])([C])[C][c];193.1221:[c]1[c][c][c]c([c]1)[C]C([C])([C])OC([C])=O;194.1256:[C]([C])[C][C]C(=O)OC([C])([C])[C][c][c][c] 248.177630008 CNP0003290 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA IRKDZQZMTAKZKQ 207.3515017036503 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0003290 0.597145190370705
0.7959426360391365 InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3 1572.0;708.0;348.0;448.0;1572.0;960.0;612.0;796.0;896.0;1672.0;908.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];87.0438:[C]([C])(O[C])O[C];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C])[C][C][C][C]=[C];105.0707:[c]1[c][c][c]c([c]1)[C]=[C];137.0598:[c]([c])[c][C]=[C][C](O[C])O[C];137.0945:[C]([C])[C][C][C]C(=[C])[C]O[C];169.123:[C]([C])[C][C]C(=[C][c])[C](O[C])O[C];193.1221:[c]1[c][c][c]c([c]1)[C]=C([C])[C](O[C])O[C];194.1256:[C]([C])[C][C]C(=[C][c][c][c])[C](O[C])O[C] 248.177630008 CNP0220792 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H9]+;87.0438:[C4H7O2]+;91.0561:[C7H6]+H+;95.0854:[C7H12-H]+;105.0707:[C8H6+2H]+H+;137.0598:[C8H10O2-H]+;137.0945:[C9H15O-2H]+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA QCHZKUPVENJLAW 205.90466575909912 43.0183_22.3;57.0689_39.1;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0220792 0.5854731205080989
0.7956583025324401 InChI=1S/C16H24O2/c1-11-7-13(8-12(9-17)14(11)18)16(5,6)10-15(2,3)4/h7-9,18H,10H2,1-6H3 1324.0;348.0;448.0;1324.0;1572.0;1572.0;1572.0;796.0;1772.0;448.0;1572.0 2 43.0183:[c][C]=O;57.0689:[C]([C])([C])[C];71.049:c([C])([c])[c][O];79.0229:[c]([c][c][c])[C]=O;95.0854:c([c])([c])C([C])([C])[C];105.0327:c1([C])[c][c][c][c]c1[O];105.0707:[c]([C])[c]c([c])[C]([C])[C];137.0598:c1([C])[c][c][c]c([C]=O)c1[O];137.0945:c([C])([c]c([c])[C]([C])[C])[c][O];193.1221:c1([C])[c]c([c]c([C]=O)c1[O])C([C])([C])[C];194.1256:c([c][c]C([C])([C])[C][C]([C])[C])([C]=O)[c][O] 248.177630008 CNP0275752 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H9]+;71.049:[C4H5O+H]+H+;79.0229:[C5H3O]+;95.0854:[C7H10]+H+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H7O2+H]+H+;137.0945:[C9H12O]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H17O2]+H+ UHFFFAOYSA JBZHTLIXHYUGNU 205.83111071504248 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0275752 0.5947987600943149
0.791921927508878 InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 1572.0;708.0;348.0;448.0;708.0;1572.0;696.0;348.0;1784.0;360.0;1572.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[c]([c])c([c][c])[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];137.0598:[c]([c])c([c][c])[C][C]O[C]=O;169.123:[C]([C])[C][C][C][C]C(=O)O[C][C][c];193.1221:[c]1[c][c][c]c([c]1)[C][C]OC([C][C][C])=O;194.1256:[C]([C])[C][C][C][C]C(=O)O[C][C][c][c][c] 248.177630008 CNP0237481 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H8+2H]+H+;105.0707:[C8H9]+;137.0598:[C8H8O2]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA ASETYIALRXDVDF 204.86453722652365 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0237481 0.6014657226305277
0.7662219154337606 InChI=1S/C16H24O2/c1-4-16(3)9-13-11(2)6-5-7-12(10-17)15(18)8-14(13)16/h7,13-14,17H,2,4-6,8-10H2,1,3H3 696.0;696.0;696.0;1144.0;1060.0;1156.0;796.0;1244.0;1244.0;796.0;796.0;1492.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[C]([C])=[C]C([C])=O;87.0438:[C]([C][O])C([C])=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]([C])C1([C])[C][C][C]1;105.0327:[C]([C][C]=[C][C]=O)[C]=[C];105.0707:[C](=[C])[C]1[C]C([C])([C])[C]1;137.0598:[C]([C][C]=C([C][O])[C]=O)[C]=[C];137.0945:[C]([C])C1([C])[C][C][C]1[C][C]=O;169.123:[C]([C])[C]([C])[C][C]C(C(=[C])[C][O])=O;193.1221:[C]1[C][C]=C([C][O])C([C][C][C]([C])C1=[C])=O;194.1256:[C]([C])C1([C])[C][C][C]1[C]C(C(=[C])[C][O])=O 248.177630008 CNP0074941 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA KWCWLVHJYZEJAQ 198.2161279609197 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0074941 1.0
0.7615066239761414 InChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3 1044.0;696.0;796.0;1492.0;696.0;1408.0;1044.0;1156.0;1044.0;796.0;1392.0;1392.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])O[C];79.0229:[C](=[C][C]=O)[C][C];87.0438:[C]([C])([C]=O)O[C];91.0561:[C]1[C]=C([C])[C][C][C]1;95.0854:[C]([C]=[C][C])[C][C][C];105.0327:[C]1=[C]C([C]([C])[C][C]1)=O;105.0707:[C]1[C]=C([C])C(=[C])[C][C]1;137.0598:[C]1=[C]C(C([C])([C][C]1)O[C])=O;137.0945:[C]([C])([C])[C]([C])[C][C]=[C][C]=O;169.123:[C]([C])([C])[C][C][C]C([C])([C]=O)O[C];193.1221:[C][C]=C([C])C1=[C]C(C([C])([C][C]1)O[C])=O;194.1256:[C]([C])([C])[C][C]1[C]C([C])(C([C]=[C]1)=O)O[C] 248.177630008 CNP0139868 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H17O2]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA WNVGXIGDSODCRK 196.99631579409152 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0139868 0.7816130224782
0.7597568883189583 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h6-7,9-10,12-13,15,17-18H,2-5,8,11H2,1H3 796.0;348.0;448.0;696.0;1572.0;1672.0;808.0;1772.0;908.0;1672.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[c]([c][c])c([c])[O];91.0561:[c]1[c]c([C])[c][c][c]1;95.0854:[C][C]c([c][c])[c][c];105.0707:[C][C]c1[c][c][c][c][c]1;137.0598:[C]([C][c][c][c]c([c])[O])[C][O];137.0945:[C]([C])[C]=[C][C]([C][C][c][c])[O];193.1221:[C]([C])=[C][C]([C][C]c1[c][c]c([c][c]1)[O])[O];194.1256:[C]([C])[C][C]=[C][C]([C][C][c][c][c][c][O])[O] 248.177630008 CNP0427555 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H5+H]+H+;95.0854:[C7H8+2H]+H+;105.0707:[C8H6+2H]+H+;137.0598:[C8H10O2-H]+;137.0945:[C9H13O]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H17O2]+H+ UHFFFAOYSA BMFICLSZCZRTBY 196.54367169721044 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0427555 0.6038411585146493
0.7561563014701189 InChI=1S/C16H24O2/c1-11-6-5-7-12(10-18-4)15(17)8-14-13(11)9-16(14,2)3/h7,13-14H,1,5-6,8-10H2,2-4H3 696.0;696.0;696.0;1156.0;1060.0;1156.0;796.0;1244.0;1244.0;1056.0;1044.0;1492.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C]O[C])[C]=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]1[C]C([C])([C])[C]1[C];105.0327:[C]([C][C]=[C][C]=O)[C]=[C];105.0707:C(=[C])([C])[C]1[C][C]([C])[C]1;137.0598:[C]([C][C]=C([C][O])[C]=O)[C]=[C];137.0945:[C]([C][C]=[C][C]O[C])C(=[C])[C];169.123:C(=[C])([C]O[C])C([C][C][C]([C])[C])=O;193.1221:[C]1[C][C]=C([C]O[C])C([C][C][C]C1=[C])=O;194.1256:C(=[C])([C]O[C])C([C][C]1[C][C]C1([C])[C])=O 248.177630008 CNP0133536 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HTWOQGPDBJPHIA 195.612225638062 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0133536 0.8913250335241877
0.7546556428770239 InChI=1S/C16H24O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2-5,9,11H,1,6-8,10,12-15H2 696.0;708.0;696.0;696.0;708.0;696.0;696.0;696.0;796.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C](=[C])[C][C][O];87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C])=[C][C][C]=[C][C];105.0707:[C]([C][C]=[C][C][C]=[C])=[C];137.0598:[C](=[C])[C][C]=[C][C][C]O[C]=O;137.0945:[C]([C])=[C][C][C][C][C][C][C]=O;169.123:[C](=[C])[C][C][C][C][C]C(=O)O[C][C];193.1221:[C]([C][C]=[C][C][C]=[C][C][C]OC([C])=O)=[C];194.1256:[C](=[C])[C][C][C][C][C]C(=O)O[C][C][C]=[C] 248.177630008 CNP0213262 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HFYIXBSONTUQFE 195.22401599575988 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0213262 0.7492773205551668
0.7472781263267236 InChI=1S/C16H24O2/c1-10-5-7-13(12(3)16(17)18-4)9-15-11(2)6-8-14(10)15/h10,13-14H,3,5-9H2,1-2,4H3 1091.0;696.0;1191.0;1156.0;448.0;1244.0;696.0;1244.0;1244.0;1056.0;696.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C]C([C])=[C][C]1[C];95.0854:[C]1[C]C([C])=C([C])[C]1;105.0707:[C]1[C]C([C])=C([C])[C]1[C];137.0598:[C]([C][C])[C]C(=[C])C(=O)O[C];137.0945:[C]([C][C][C])[C]([C])C(=[C])[C]=O;169.123:[C]([C][C][C])[C]([C])C(=[C])C(=O)O[C];193.1221:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)O[C])[C]1;194.1256:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)O[C])[C]1 248.177630008 CNP0080722 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA QOMUQZTZDWFQPT 193.31550524304893 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0080722 0.8525647472410353
0.7452982952903223 InChI=1S/C16H24O2/c1-11-9-13(17)12(10-14(11)18-5)16(4)8-6-7-15(16,2)3/h9-10,17H,6-8H2,1-5H3 1224.0;2120.0;696.0;696.0;1224.0;796.0;1684.0;796.0;708.0;348.0;1572.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])([C])[C];71.049:[c]([C])[c]O[C];79.0229:c([C])([c][c][O])[c];95.0854:[C]1[C][C][C]([C])[C]1[C];105.0327:c1([C])[c]c([c][c][c]1)[O];137.0598:c1([C])[c]c([c][c]c1O[C])[O];137.0945:[C]1[C][C]C([C])([c][c][O])[C]1[C];169.123:c([c][c]O[C])([c][O])[C]([C])[C]([C])[C];193.1221:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])O[C];194.1256:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])O[C] 248.177630008 CNP0231458 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ZFFDLIUJCPWTGQ 192.8033371176695 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0231458 0.594697589838417
0.7445753784690466 InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3 696.0;696.0;696.0;1156.0;1508.0;1156.0;796.0;1244.0;1056.0;1044.0;1144.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C]=O)[C][C];87.0438:[C]([C][C]O[C])=O;91.0561:[C]([C][C]=[C])[C][C]=[C];95.0854:[C]1[C]C([C])([C])[C]1[C];105.0707:C(=[C])([C])[C]1[C][C]([C])[C]1;137.0598:[C]([C][C]=[C])[C](C(=[C])[C]=O)[O];137.0945:[C]([C]C(=[C])[C])[C]([C]=[C])O[C];169.123:C(=[C])(C([C][C][C]([C])[C])=O)[C]O[C];193.1221:[C]1[C]C(=[C])[C][C][C]C(C(=[C])[C]1O[C])=O;194.1256:C(=[C])(C([C][C]1[C][C]C1([C])[C])=O)[C]O[C] 248.177630008 CNP0242217 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA FPMOKOLGTNWUOB 192.6163237077621 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0242217 0.730024852000407
0.7434857473684562 InChI=1S/C16H24O2/c1-11-12(2)18-16(17-4)10-15(3)8-6-5-7-13(15)9-14(11)16/h13H,2,5-10H2,1,3-4H3 708.0;696.0;1072.0;1492.0;1504.0;796.0;1156.0;1504.0;796.0;1404.0;1392.0;696.0;796.0 2 43.0183:[C](=[C])[O];57.0689:[C]([C][C])[C];71.049:[C]([C])C(=[C])[O];87.0438:[C](=[C])O[C]O[C];91.0561:C([C])([C]=[C])=[C][C][C];95.0854:[C]1[C][C][C][C]([C])[C]1;105.0327:C=1([C])C(=[C])O[C]C1[C];105.0707:C([C])([C]=[C])=[C][C][C][C];137.0598:C=1([C])C(=[C])O[C](C1[C])O[C];137.0945:[C]([C])[C][C][C]=C([C])C(=[C])[O];169.123:[C]([C])[C][C]([C])[C][C](O[C])O[C]=[C];193.1221:C=1([C])C(=[C])OC2([C][C]([C])[C][C]C12)O[C];194.1256:C=1([C])C(=[C])OC2([C][C]([C])[C][C]C12)O[C] 248.177630008 CNP0305563 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H6O-H]+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA PVXKCPHTCXVMAV 192.3344439372748 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0305563 0.6320535798054955
0.7399352365029446 InChI=1S/C16H24O2/c1-10-6-7-13-11(2)8-15(18-12(3)17)16(4,5)9-14(10)13/h13,15H,2,6-9H2,1,3-5H3 360.0;696.0;696.0;696.0;1056.0;796.0;696.0;1044.0;696.0;796.0;1244.0;1539.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])[C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]1[C][C]=[C][C]1[C]=[C];95.0854:[C]1[C]C([C])=C([C])[C]1;105.0707:[C]1[C]C([C])=[C][C]1[C]=[C];137.0598:[C](=[C])[C][C]([C]([C])[C])O[C]=O;137.0945:[C](=[C])[C][C]([C]([C])[C])O[C][C];169.123:[C](=[C])[C][C](C([C])([C])[C])OC([C])=O;193.1221:[C]1[C]C([C])=[C][C]1C(=[C])[C][C]OC([C])=O;194.1256:[C]1[C]C([C])=[C][C]1C(=[C])[C][C]OC([C])=O 248.177630008 CNP0382450 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ICFQSSWKBLUBEC 191.4159521767689 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0382450 0.7027381528848597
0.7383210601232368 InChI=1S/C16H24O2/c1-11-13(17)9-12(10-14(11)18-5)16(4)8-6-7-15(16,2)3/h9-10,17H,6-8H2,1-5H3 1224.0;696.0;696.0;1224.0;796.0;1684.0;1772.0;796.0;708.0;2120.0;348.0;1920.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])([C])[C];71.049:[c]([C])[c]O[C];79.0229:c([C])(c([c])[O])[c];87.0438:[c]([c][c]O[C])[O];95.0854:[C]1[C][C][C]([C])[C]1[C];105.0327:c1([C])c([c][c][c][c]1)[O];105.0707:c([c])([c])[C]([C])[C]([C])[C];137.0598:c1([C])c([c][c][c]c1O[C])[O];137.0945:[c]([c][c]O[C])[C]([C])[C]([C])[C];193.1221:[C]([C])[C]([C])c1[c]c(c([C])c([c]1)O[C])[O];194.1256:[C]([C])[C]([C])c1[c]c(c([C])c([c]1)O[C])[O] 248.177630008 CNP0246563 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ILUULDTXIRKIBX 190.99837629517788 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0246563 0.5853701839851242
0.7357784185361929 InChI=1S/C16H24O2/c1-10(2)12-6-8-14(16(17)18-4)13-7-5-11(3)15(13)9-12/h11-12,15H,1,5-9H2,2-4H3 1060.0;1091.0;696.0;696.0;1803.0;696.0;1060.0;1244.0;796.0;1244.0;1044.0;1256.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C]([C])[C]C1=[C];95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]1[C][C]([C])[C]C1=[C][C];137.0598:[C]1[C][C][C]C1=[C]C(=O)O[C];137.0945:[C]1[C][C]([C])[C]C1=C([C])[C]=O;169.123:[C]([C][C]([C])C(=[C])[C])[C]C(=O)O[C];193.1221:[C]1[C][C]([C][C][C]=C1C(=O)O[C])C(=[C])[C];194.1256:[C]1[C][C]([C])[C]([C])C1=C([C][C])C(=O)O[C] 248.177630008 CNP0417563 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HOXPWZTVWIBECM 190.3406131067014 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0417563 0.8950212726491656
0.7344311031865489 InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h12H,1,5-10H2,2-4H3 1091.0;1144.0;1803.0;1520.0;1060.0;1244.0;796.0;1244.0;1044.0;1256.0;1592.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C][C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C][C]([C])[C]=[C]1;95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]1[C][C]C([C])([C])[C]=[C]1;137.0598:[C]1[C][C][C][C]=C1C(=O)O[C];137.0945:[C]1[C][C]C([C])([C])[C]=C1[C]=O;169.123:C([C])(=C([C])C([C])([C])[C])C(=O)O[C];193.1221:[C]1[C][C][C]2[C][C][C][C]C2=C1C(=O)O[C];194.1256:[C]1[C][C]C([C])([C][C])C([C])=C1C(=O)O[C] 248.177630008 CNP0328966 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA NOROUGKWGGCQMD 189.9920722644605 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0328966 0.9051808408972112
0.7341272211272768 InChI=1S/C16H24O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11,13-15H,3,5-8H2,1-2,4H3 1144.0;1091.0;696.0;696.0;1191.0;696.0;1156.0;448.0;696.0;1244.0;1244.0;1539.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];95.0854:[C]1[C]C([C])=[C][C][C]1;105.0707:[C]1[C][C]=[C][C][C]1[C][C];137.0598:[C]([C][C])[C]C(=[C])C(=O)O[C];137.0945:[C]([C][C][C])[C]C(=[C])[C]O[C];169.123:[C]([C][C][C])[C](C(=[C])C(=O)O[C])[C];193.1221:[C]1[C]C([C])=[C][C]([C]1)[C]C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C])[C]([C])[C][C]1C(=[C])C(=O)O[C] 248.177630008 CNP0220144 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA AOBAHYLCIGMCHX 189.91346014970307 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0220144 0.8762403446998239
0.7337184502434709 InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3 1091.0;1144.0;1639.0;1156.0;1856.0;1244.0;796.0;1244.0;1044.0;1256.0;1492.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]([C][C])=[C][C]=O;87.0438:[C][C]C(=O)O[C];91.0561:[C]=1[C][C][C]([C])[C][C]1;95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]=1[C][C]C([C])([C])[C][C]1;137.0598:[C]=1[C][C][C][C]C1C(=O)O[C];137.0945:[C]=1[C][C]C([C])([C])[C]C1[C]=O;169.123:[C]([C][C][C]([C])[C][C])=[C]C(=O)O[C];193.1221:[C]=1[C][C][C]2[C][C][C][C][C]2C1C(=O)O[C];194.1256:[C]=1[C][C]C([C])([C][C])[C]([C])C1C(=O)O[C] 248.177630008 CNP0141058 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA IWKUFNFEQJRATO 189.80771404641484 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0141058 0.9192709076571324
0.7308179476019009 InChI=1S/C16H24O2/c1-10(2)14-7-5-6-13-9-16(18-12(4)17)11(3)8-15(13)14/h5-6,8,10,13-16H,7,9H2,1-4H3 360.0;1392.0;696.0;696.0;1156.0;796.0;696.0;1244.0;796.0;1244.0;1044.0;1156.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:C([C])(=[C])[C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]1=[C][C][C][C][C]1[C];95.0854:[C]=[C][C][C][C]([C])[C];105.0707:[C]1=[C][C][C]([C][C])[C][C]1;137.0598:[C]1=[C][C][C][C][C]1OC([C])=O;137.0945:[C](=[C])[C]1[C][C](C([C])=[C][C]1)[O];169.123:[C]([C])([C])[C][C][C][C][C]OC([C])=O;193.1221:[C](=[C][C])[C]1[C][C](C([C])=[C][C]1)OC([C])=O;194.1256:[C](=[C][C])[C]1[C][C](C([C])=[C][C]1)OC([C])=O 248.177630008 CNP0434616 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA UNERXIBGMVIOQL 189.05737476327525 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0434616 0.7201777034106581
0.7301651752992884 InChI=1S/C16H24O2/c1-12-6-5-9-15(2,3)16(12)10-7-13(8-11-16)14(17)18-4/h7H,1,5-6,8-11H2,2-4H3 1091.0;1592.0;696.0;696.0;1639.0;696.0;1156.0;1060.0;1044.0;1156.0;1044.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:[C][C]C(=[C])[C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C][C][C][C])[C]=[C];105.0327:[C]1[C]=C([C][C][C]1)[C]=O;105.0707:[C]1[C]=[C][C][C][C]1[C]=[C];137.0598:[C]1[C]=C([C][C][C]1)C(=O)O[C];169.123:[C]([C]=[C]C(=O)O[C])[C]([C])[C]([C])[C];193.1221:[C]([C])C(=[C])[C]1[C][C]=C([C][C]1)C(=O)O[C];194.1256:[C]1[C]=C([C][C][C]1C([C])([C])[C])C(=O)O[C] 248.177630008 CNP0277961 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA OVQHWFHZIYQFDO 188.88850723853116 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0277961 0.9047658638451253
0.7288051288112901 InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h9,11,13H,2,5-8,10H2,1,3-4H3 1091.0;696.0;1191.0;1156.0;448.0;1244.0;1144.0;1520.0;1244.0;1044.0;1492.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]=1[C][C][C][C]([C])[C]1;95.0854:[C]=1[C][C][C][C]([C])[C]1;105.0327:[C][C][C]([C])C(=[C])[C]=O;105.0707:[C]=1[C][C][C][C]([C])C1[C];137.0598:[C]([C][C]C(=[C])C(=O)O[C])=[C];169.123:[C]([C])[C]([C])[C][C]C(=[C])C(=O)O[C];193.1221:[C]=1[C][C]([C][C]([C])C1[C])C(=[C])C(=O)O[C];194.1256:[C]=1[C][C]([C][C]([C])C1[C])C(=[C])C(=O)O[C] 248.177630008 CNP0372639 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA KMBKGQRONXQUPB 188.53667294187667 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0372639 0.868862855869996
0.7248646247070625 InChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3 1091.0;696.0;1355.0;908.0;612.0;796.0;796.0;1520.0;796.0;1044.0;1256.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1=[C]C([C])=[C][C][C]1;95.0854:[C](=[C])[C]([C])[C]([C])[C];105.0327:[C]([C][C][C])=C([C])[C]=O;105.0707:[C]([C])C=1[C]=[C][C][C][C]1;137.0598:[C]([C][C][C]=[C])=[C]C(=O)O[C];137.0945:[C]([C][C][C]=[C][C])=C([C])[C]=O;193.1221:[C]([C][C]C([C]=[C])=[C][C])=C([C])C(=O)O[C];194.1256:[C]([C][C]C([C]=[C])=[C][C])=C([C])C(=O)O[C] 248.177630008 CNP0292145 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA CBNQQLLPVQBVAM 187.51729272053183 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0292145 0.6714307675351353
0.7241815097031006 InChI=1S/C16H24O2/c1-12-5-3-4-6-13(10-17)9-15-14(8-7-12)16(15,2)11-18/h5,9-10,14-15,18H,3-4,6-8,11H2,1-2H3 1044.0;1060.0;1060.0;1492.0;1508.0;796.0;1144.0;1244.0;796.0;696.0;1492.0;796.0;696.0 2 43.0183:[C][C][O];57.0689:[C]([C][C])[C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C][C][C])[C]=O;91.0561:[C]([C])[C]1[C]([C])[C]1[C];95.0854:[C][C][C]=C([C])[C][C];105.0327:[C](=[C][C]1[C][C]1[C])[C]=O;105.0707:[C]([C][C]=[C][C])[C][C]=[C];137.0598:[C](=[C][C]1[C]C1([C])[C][O])[C]=O;137.0945:[C]([C][C]=[C][C])[C]C(=[C])[C]=O;169.123:[C]([C])[C]C(=[C][C][C]([C])[C][O])[C]=O;193.1221:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C][O])[C]=O;194.1256:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C][O])[C]=O 248.177630008 CNP0418736 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA IVBNTCDNNVFSFX 187.3405757560208 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0418736 0.9428575189583764
0.7235423271540137 InChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3 796.0;1060.0;960.0;1156.0;1244.0;796.0;1244.0;1244.0;1044.0;696.0;1060.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])([C])O[C];79.0229:C([C])(=[C][C])[C]=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]([C])C([C])=[C][C][C];105.0327:[C]([C][C]C(=[C])[C]=O)=[C];105.0707:[C]([C][C][C]=[C])=C([C])[C];137.0598:[C](=[C])[C][C]([C]=[C][C]=O)O[C];137.0945:[C]([C][C]C(=[C])[C]=O)=C([C])[C];169.123:[C]([C])C(=[C][C]([C][C][C])O[C])[C]=O;193.1221:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)O[C];194.1256:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)O[C] 248.177630008 CNP0261941 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H7O]+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA NJHOIWKUIZAKAD 187.17522380329245 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0261941 0.7308212018887532
0.7233340152689004 InChI=1S/C16H24O2/c1-14(2)6-10-5-11-8-18-13(17-4)16(11)9-15(16,3)12(10)7-14/h5,10,12-13H,6-9H2,1-4H3 808.0;1392.0;696.0;696.0;1404.0;796.0;1392.0;1504.0;796.0;1520.0;1044.0;1416.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]O[C];87.0438:[C][C](O[C])O[C];91.0561:C(=[C])([C])[C]1[C][C]1[C];95.0854:[C]1[C]C([C])([C])[C][C]1;105.0327:[C]1[C]O[C]C21[C][C]2[C];137.0598:C1(=[C])[C]O[C](C21[C][C]2)O[C];137.0945:C(=[C])([C])C1([C][C]1[C])[C]O[C];169.123:[C]([C]=[C][C]O[C]O[C])[C][C]([C])[C];193.1221:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])O[C];194.1256:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])O[C] 248.177630008 CNP0356621 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA OTTPPWWZWUBHFV 187.12133500887967 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0356621 0.6517752728465145
0.722738388138248 InChI=1S/C16H24O2/c1-9(2)12-7-6-10(3)14-13(18-5)8-11(4)16(17)15(12)14/h8-10,12,17H,6-7H2,1-5H3 1224.0;2120.0;696.0;696.0;1324.0;796.0;1684.0;1772.0;1244.0;1056.0;696.0;1572.0 2 43.0183:O([C])[c];57.0689:[C][C][C][C];71.049:c([C])([c])[c][O];79.0229:c([C])([c][c])[c][O];91.0561:[C]1[C][C]([C])[c][c][C]1;95.0854:[C]([C][C][C])[C][C][C];105.0327:c1([C])[c][c][c][c]c1[O];137.0598:c1([C])[c]c([c][c]c1[O])O[C];137.0945:[C]1[C][C]([C])c([c]O[C])[c][C]1;169.123:[C]([C])([C])[c]c([c]c([C])[c][O])O[C];193.1221:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])O[C];194.1256:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])O[C] 248.177630008 CNP0230354 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H13-2H]+;105.0327:[C7H4O]+H+;137.0598:[C8H8O2]+H+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA SFVVMIZQMBRKSA 186.9672505313043 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0230354 0.5825244754696545
0.7208116429515089 InChI=1S/C16H24O2/c1-10-6-5-7-12-8-9-13-14(16(10,12)3)11(2)15(17-4)18-13/h7,10-11,15H,5-6,8-9H2,1-4H3 808.0;696.0;808.0;1156.0;808.0;1244.0;1144.0;1244.0;1592.0;1668.0;1492.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]1([C])[C]=[C]O[C]1;87.0438:[C]([C])[C](O[C])[O];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C][C]=[C][C]([C])[C]1;105.0707:[C]1[C][C]=C([C])[C]([C])[C]1;137.0598:[C]1([C])C(=[C]O[C]1O[C])[C][C];137.0945:[C]([C][C]=[C][C][C][C][O])[C][C];169.123:[C]([C])[C]([C])C=1[C]([C])[C](O[C])O[C]1;193.1221:[C]1[C]C(=[C])[C]([C])C=2[C]([C])[C](O[C])OC12;194.1256:[C]1[C]C(=[C])[C]([C])C=2[C]([C])[C](O[C])OC12 248.177630008 CNP0256722 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H8O2-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA VEYZYUXZUIEZDK 186.46881533545564 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0256722 0.6021893992532904
0.7195214456765717 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H,17,18) 448.0;808.0;796.0;712.0;808.0;612.0;348.0;1160.0;612.0;796.0;972.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C]([C])[C]=[C][C][C]=[C];95.0854:[C](=[C])[C][C]=[C][C][C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])[C]=[C][C][C][C][C][C]=O;169.123:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];193.1221:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];194.1256:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O] 248.177630008 CNP0218853 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA OKBAWLHHZWRDBE 186.1350505305179 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0218853 0.722189658696831
0.7180550666277176 InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 448.0;1091.0;896.0;696.0;612.0;908.0;896.0;1160.0;696.0;796.0;808.0 2 43.0183:O([C])[C];57.0689:C([C])([C])=[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C](=[C][C][C][C])[C]=[C];95.0854:[C]=[C][C]C([C])=[C][C];105.0707:[C](=[C][C]C([C])=[C])[C]=[C];137.0945:[C]([C][C]C([C])=[C][C]=O)=[C][C];169.123:[C]([C][C]C([C])=[C]C(=O)O[C])=[C][C];193.1221:[C]=[C][C][C]=[C][C][C]C([C])=[C]C(=O)O[C];194.1256:[C]([C])C([C])=[C][C][C]C([C])=[C]C(=O)O[C] 248.177630008 CNP0314032 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA CIUAVLQXCZTUGX 185.7557087610746 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0314032 0.6333992434014867
0.7158756797094379 InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3 796.0;2151.0;696.0;696.0;1656.0;796.0;796.0;1044.0;1156.0;796.0;1244.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:c1([C])[c]o[c][c]1;95.0854:[C]1[C][C][C][C]([C])[C]1;105.0327:c1([C])[c]oc([C])c1[C];137.0598:c1([C])[c]oc([C])c1[C]O[C];137.0945:[C]1[C][C][C]C([C])([C]1)[C]O[C];169.123:c([C])([c]o)[c][C]([C]([C])[C][C])O[C];193.1221:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)O[C];194.1256:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)O[C] 248.177630008 CNP0261693 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;79.0229:[C5H4O-H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H15O-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA JRLLKNNCOWNIBL 185.19191695667868 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0261693 0.556451027715478
0.7152400598086295 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15H2,1H3,(H,17,18) 808.0;612.0;612.0;1191.0;712.0;908.0;448.0;896.0;696.0;908.0;796.0;1172.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C](=[C])[C][C][O];79.0229:[C]([C])=[C][C][C]=O;87.0438:[C](=[C])[C]C(=O)[O];91.0561:[C]([C])=[C][C][C]=[C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];105.0327:[C](=[C])[C][C]=[C][C][C]=O;105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])[C]=[C][C][C]=[C][C][C]=O;193.1221:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C]C(=O)[O];194.1256:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C]C(=O)[O] 248.177630008 CNP0262257 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0327:[C7H7O-2H]+;105.0707:[C8H10-H]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA MVJIHQYVWHKKIO 185.0274866355728 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0262257 0.6153789415790909
0.7142458352463232 InChI=1S/C16H24O2/c1-11-13-8-9-16(10-17,14(13)18-3)15(11,2)12-6-4-5-7-12/h10,12-14H,1,4-9H2,2-3H3 796.0;1592.0;696.0;696.0;1392.0;796.0;1492.0;796.0;1244.0;1056.0;1144.0 2 43.0183:O([C])[C];57.0689:[C]([C][C])[C];71.049:[C]([C])[C]O[C];87.0438:[C]([C]=O)[C]O[C];95.0854:[C]1[C][C][C]([C]1)[C][C];105.0707:[C]1[C][C][C]([C]1)[C][C]=[C];137.0598:[C]1[C][C]([C]=[C])[C]([C]1[C]=O)[O];137.0945:[C]1[C][C]C(=[C])[C]([C])[C]1[C]=O;169.123:[C]1[C][C][C](C1([C]=O)[C]([C])[C])O[C];193.1221:[C]1[C][C]2C(=[C])C([C])([C])C1([C]=O)[C]2O[C];194.1256:[C]1[C][C]2C(=[C])C([C])([C])C1([C]=O)[C]2O[C] 248.177630008 CNP0368363 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H11O+H]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA YOFAYOYDXJVGLP 184.77028785399995 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0368363 0.7096416969680477
0.7132263985667971 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-15H,2-7H2,1H3,(H,17,18) 1172.0;348.0;448.0;1555.0;708.0;796.0;696.0;708.0;796.0;612.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[C](=[C])[C]=[C][C]=O;91.0561:[C]([C])=[C][C]=[C][C]=[C];95.0854:[C]([C])[C][C]=[C][C]=[C];105.0327:[C](=[C])[C]=[C][C]=[C][C]=O;105.0707:[C]([C])[C]=[C][C]=[C][C]=[C];137.0598:[C]([C])=[C][C]=[C][C]=[C]C(=O)[O];193.1221:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)[O] 248.177630008 CNP0018057 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H9]+;71.049:[C4H4O+2H]+H+;79.0229:[C5H3O]+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0327:[C7H5O]+;105.0707:[C8H10-H]+;137.0598:[C8H8O2]+H+;193.1221:[C12H15O2+H]+H+ UHFFFAOYSA BJNARTXTPVWSGJ 184.50656687807012 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0 10 23 989 989_CNP0018057 0.6371149835789737
0.7128512666662633 InChI=1S/C16H24O2/c1-15(2)7-4-8-16(3)12-9-14(17)18-10-11(12)5-6-13(15)16/h5,12-13H,4,6-10H2,1-3H3 708.0;696.0;1504.0;1880.0;1492.0;1492.0;1392.0;1492.0;1392.0;1504.0;1856.0;696.0;796.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C][C]=[C][C][O];79.0229:[C]([C])[C][C][C]=O;87.0438:[C][C]C(=O)O[C];91.0561:[C]1[C]=[C][C][C]([C])[C]1;95.0854:[C]([C]=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]([C])[C]([C])[C]1;137.0598:[C](=[C])[C]([C]C(=O)O[C])[C][C];137.0945:[C]([C]=[C][C][O])[C]C([C])([C])[C];169.123:[C][C][C][C]([C])[C]1[C]C(=O)O[C][C]1;193.1221:[C]1[C]=C2[C]OC([C][C]2C([C])([C][C])[C]1)=O;194.1256:[C]1[C]=C2[C]OC([C][C]2C([C])([C][C])[C]1)=O 248.177630008 CNP0240306 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H14O-H]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA LGRHALRTKURVFA 184.40952293910064 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0240306 0.7634268906812024
0.7109523099838381 InChI=1S/C16H24O2/c1-12(17)18-11-13-7-5-4-6-8-14-15(10-9-13)16(14,2)3/h6-8,14-15H,4-5,9-11H2,1-3H3 360.0;1060.0;1492.0;796.0;1156.0;696.0;1060.0;1244.0;696.0;1244.0;1044.0;1056.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C]([C])=[C][C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]([C])=[C][C]1[C][C]1[C];95.0854:[C](=[C])[C]1[C]C1([C])[C];105.0707:[C]([C][C]=[C])[C]=[C][C][C];137.0598:[C]([C][C]=[C])[C]=[C][C]O[C]=O;137.0945:[C]([C][C]=[C])[C]=C([C][C])[C][O];169.123:[C]([C][C])[C]=C([C][C])[C]OC([C])=O;193.1221:[C]([C]C(=[C])[C]OC([C])=O)[C]1[C]C1([C])[C];194.1256:[C]([C]C(=[C])[C]OC([C])=O)[C]1[C]C1([C])[C] 248.177630008 CNP0208920 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA LGSRJZINARWBIM 183.91827643051863 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0208920 0.7066425226846396
0.7107344580076709 InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7,11H,5-6,8-10H2,1-4H3 1091.0;1144.0;696.0;696.0;1355.0;796.0;1156.0;612.0;1244.0;1144.0;1244.0;1408.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:C([C])(=[C][C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C][C]=[C][C]([C])[C]1;105.0707:[C]1[C][C]=[C]C([C])([C])[C]1;137.0598:[C]([C][C]=C([C])C(=O)O[C])[C];169.123:[C][C]C([C][C][C])=C([C])C(=O)O[C];193.1221:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)O[C];194.1256:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)O[C] 248.177630008 CNP0283978 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA IQNNVJGAZGSJBO 183.8619196828001 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0283978 0.7867735253908831
0.7089600091742856 InChI=1S/C16H24O2/c1-6-16(4)9-7-8-14(10-13(3)18-5)15(16)12(2)11-17/h6,8,11,13,15H,1-2,7,9-10H2,3-5H3 796.0;1144.0;1308.0;1408.0;1244.0;960.0;1244.0;1244.0;1408.0;696.0;1508.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C][C])O[C];79.0229:C(=[C])([C]=O)[C][C];91.0561:[C](=[C])[C]([C])[C][C]=[C];95.0854:[C](=[C])[C]([C])[C][C][C];105.0327:C(=[C])([C]=O)[C]C(=[C])[C];105.0707:[C](=[C])[C]([C])[C][C][C]=[C];137.0598:C(=[C])([C]=O)[C][C][C][C]O[C];137.0945:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;169.123:[C]([C])=C([C][C]([C])O[C])[C][C][C]=O;193.1221:[C]([C][C])=C([C][C]([C])O[C])[C]C(=[C])[C]=O;194.1256:[C]([C][C])=C([C][C]([C])O[C])[C]C(=[C])[C]=O 248.177630008 CNP0241219 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA FSNPCNLAIKFHJU 183.40288246403395 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0241219 0.8578408017051018
0.7084304055682124 InChI=1S/C16H24O2/c1-15(2)8-4-9-16(3)12-7-10-18-14(17)11(12)5-6-13(15)16/h5,12-13H,4,6-10H2,1-3H3 808.0;1856.0;696.0;696.0;796.0;1504.0;1492.0;1492.0;1392.0;1492.0;1392.0;1404.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];79.0229:[C]([C]=[C][C]=O)[C];87.0438:[C]([C][C])O[C]=O;91.0561:[C]1[C]=[C][C][C]([C])[C]1;95.0854:[C]([C]=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]([C])[C]([C])[C]1;137.0598:C(=[C])([C]([C])[C][C])C(=O)O[C];137.0945:[C]([C]=[C][C]=O)[C]C([C])([C])[C];169.123:[C][C][C][C]([C])[C]1[C][C]OC([C]1)=O;193.1221:[C]1[C]=C2[C]([C][C]OC2=O)C([C])([C][C])[C]1;194.1256:[C]1[C]=C2[C]([C][C]OC2=O)C([C])([C][C])[C]1 248.177630008 CNP0298702 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA NSOSZHUQSHPOOM 183.2658777999341 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0298702 0.7923543038155622
0.7082854318449084 InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h8-9,11,14H,2,6-7,10H2,1,3-5H3 1091.0;696.0;696.0;696.0;1072.0;896.0;1244.0;1044.0;1156.0;1044.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C]([C])C(=[C])[C][C]=[C];95.0854:C(=[C])([C])[C][C]([C])[C];105.0327:[C](=[C]C([C])=[C][C]=O)[C];105.0707:[C](=[C]C([C])=[C])[C][C]=[C];137.0598:[C](=[C]C([C])=[C]C(=O)O[C])[C];193.1221:[C]([C])C(=[C])[C][C]=[C]C([C])=[C]C(=O)O[C];194.1256:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])([C])[C] 248.177630008 CNP0149087 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA TYRVLSBKPUMSQP 183.2283741348593 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0149087 0.6328580287828477
0.7072776182920071 InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3 1091.0;696.0;696.0;696.0;1072.0;896.0;1244.0;1044.0;1156.0;1244.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C]([C])=C([C])[C][C]=[C];95.0854:[C]([C][C][C]([C])[C])=[C];105.0327:[C](=[C]C([C])=[C][C]=O)[C];105.0707:[C]([C][C])=C([C])[C][C]=[C];137.0598:[C](=[C]C([C])=[C]C(=O)O[C])[C];193.1221:[C]([C])=C([C])[C][C]=[C]C([C])=[C]C(=O)O[C];194.1256:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])([C])[C] 248.177630008 CNP0226895 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA YTJKCTKVIWQSFA 182.9676599786353 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0226895 0.6184603363276424
0.7009884313604163 InChI=1S/C16H24O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h7-9,12-14H,5-6,10H2,1-4H3 708.0;1404.0;1060.0;796.0;696.0;1156.0;696.0;1244.0;696.0;1856.0;1244.0;1404.0 2 43.0183:[C](=[C])[O];57.0689:[C][C][C][C];79.0229:[C]1=[C][C]([C])[C]O1;87.0438:[C](=[C])O[C]O[C];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C]C([C])=[C][C][C]1;105.0707:[C]1([C])[C][C]C([C])([C])[C]1;137.0598:[C]1=[C]C([C])([C](O[C])O1)[C][C];137.0945:[C](=[C][C]1[C][C][C]C1([C])[C])[O];169.123:[C]1[C][C]([C](O[C])[O])C([C])([C])[C]1[C];193.1221:[C]1=[C]C2([C][C][C]([C])C2([C])[C])[C](O[C])O1;194.1256:[C]1=[C]C2([C][C][C]([C])C2([C])[C])[C](O[C])O1 248.177630008 CNP0267735 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA DUYMBGQPXANRME 181.3406923123599 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0267735 0.6186050849765091
0.7003496774738622 InChI=1S/C16H24O2/c1-11(2)13-5-7-16(10-17)8-6-14(18)12(3)15(16,4)9-13/h6,8,12-13,17H,1,5,7,9-10H2,2-4H3 1060.0;1392.0;1144.0;1060.0;696.0;696.0;796.0;1044.0;1244.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C]([C])C([C])=O;95.0854:[C][C][C]([C])C(=[C])[C];137.0598:[C]1=[C]C([C][C]([C])[C]1[C][O])=O;137.0945:[C]1=[C]C([C]([C])[C]([C])[C]1[C])=O;169.123:[C]([C])[C]([C][O])C([C])([C])[C]([C])[C]=O;193.1221:[C]1[C][C][C]C2([C])[C]C([C]=[C]C12[C][O])=O;194.1256:[C]([C])C1([C]=[C]C([C]([C])C1([C])[C])=O)[C][O] 248.177630008 CNP0436697 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA ZSFJQJFUDFUTDS 181.17545125156215 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0436697 0.9559661204909871
0.697678069346511 InChI=1S/C16H24O2/c1-9-13(18-10(2)17)8-12-7-11-5-6-16(3,4)15(11)14(9)12/h11-15H,1,5-8H2,2-4H3 360.0;696.0;696.0;1156.0;796.0;696.0;1256.0;796.0;796.0;1156.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]([C])[O];87.0438:C([C])(=O)O[C][C];91.0561:C1(=[C])[C][C][C]([C])[C]1;95.0854:[C]1[C][C][C]C1([C])[C];137.0598:C1(=[C])[C]([C][C][C]1)OC([C])=O;137.0945:C1(=[C])[C]([C][C]2[C][C][C][C]12)[O];193.1221:C1(=[C])[C]([C][C]2[C][C]([C])[C][C]12)OC([C])=O;194.1256:C1(=[C])[C]([C][C]2[C][C]([C])[C][C]12)OC([C])=O 248.177630008 CNP0427147 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H11O+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA AOIWPSLNQPLIFJ 180.48432534173656 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0427147 0.6454943068142609
0.6957740618886199 InChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3 796.0;1060.0;796.0;1592.0;1144.0;1856.0;1392.0;1408.0;1592.0;1144.0;1492.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];79.0229:C([C])(=[C][C])[C]=O;87.0438:[C]([C])([C]=O)O[C];91.0561:[C]([C]=[C][C])[C]([C])[C];95.0854:[C]([C])=C([C])[C]([C])[C];105.0707:[C]1[C][C]=[C][C][C]([C])[C]1;137.0598:C([C])(=[C])C([C]([C][C])O[C])=O;137.0945:[C]([C]C([C])=[C])[C]=C([C])[C]=O;169.123:[C]([C])[C]=C([C])C([C]([C][C])O[C])=O;193.1221:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)O[C];194.1256:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)O[C] 248.177630008 CNP0017876 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA BACDYFMVVCEZJI 179.99177223367485 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0017876 0.8386221848523411
0.6922096092477987 InChI=1S/C16H24O2/c1-10-7-8-15(4)11(2)5-6-13-12(3)14(17)18-16(13,15)9-10/h9,11-13H,5-8H2,1-4H3 1156.0;1404.0;696.0;696.0;1504.0;696.0;1504.0;1392.0;1604.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C]([C])([C])[C]=O;87.0438:[C]([C])([C])C(=O)[O];95.0854:[C]([C]C([C])=[C])[C][C];105.0707:[C]1[C]C([C])=[C][C][C]1[C];137.0598:[C]([C])=[C][C]1[C][C]([C])C(=O)O1;169.123:[C]([C][C]([C])[C][C])[C][C]([C])C(=O)[O];193.1221:[C]1[C]C([C])=[C]C2([C][C]([C])C(=O)O2)[C]1[C];194.1256:[C]1[C][C]([C])C([C])([C])[C]2[C]1[C]([C])C(=O)O2 248.177630008 CNP0348180 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA GLENKKGPJNCTCZ 179.0696738356361 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0348180 0.7632429486525181
0.683927297839042 InChI=1S/C16H24O2/c1-10(2)12-7-14-16(4,18-14)6-5-11-8-15(11,3)9-13(12)17/h11,14H,5-9H2,1-4H3 696.0;1504.0;1144.0;696.0;796.0;696.0;1244.0;796.0;1044.0;796.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:C1([C])([C])[C]O1;79.0229:[C]([C])=[C]C([C])=O;95.0854:[C][C][C]1[C]C1([C])[C];137.0598:[C]([C])=C([C][C]1[C]([C])O1)[C]=O;137.0945:C([C])([C])=[C][C][C]1C([C])([C])O1;169.123:[C]([C][C]C([C])([C])[C][C]=O)[C]([C])[O];193.1221:[C]([C])C1([C])[C]([C]C(=C([C])[C])C([C])=O)O1;194.1256:[C]([C])C1([C])[C]([C]C(=C([C])[C])C([C])=O)O1 248.177630008 CNP0135298 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA YMFOAVNNIBPOJO 176.92709912595694 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0135298 0.7585657078660146
0.6831188253454036 InChI=1S/C16H24O2/c1-9(2)11-7-8-16(4)10(3)5-6-12-13(16)14(11)18-15(12)17/h6,9-11,13-14H,5,7-8H2,1-4H3 1404.0;1392.0;696.0;696.0;796.0;1504.0;1392.0;1392.0;1404.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];79.0229:[C]([C])=C([C])[C]=O;95.0854:[C]([C][C]([C])[C][C])=[C];137.0598:[C]([C][C][C])=C1[C][C]OC1=O;137.0945:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;169.123:[C]([C][C]([C]([C])[C])[C]O[C]=O)[C][C];193.1221:[C]=1[C][C]([C])C([C])([C][C])[C]2C1C(=O)O[C]2;194.1256:[C]=1[C][C]([C])C([C])([C][C])[C]2C1C(=O)O[C]2 248.177630008 CNP0351862 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H10]+H+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA JRAJNCLSYAFYFH 176.71795307567567 43.0183_22.3;57.0689_39.1;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0351862 0.7954949792913953
0.6806642995062718 InChI=1S/C16H24O2/c1-9-5-6-12-11-7-10(2)15(3)8-13(14(9)11)17-18-16(12,15)4/h5,10-14H,6-8H2,1-4H3 1392.0;1190.0;1492.0;796.0;1190.0;696.0;1392.0;1392.0;1504.0;1504.0;1190.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]([C])[O];87.0438:[C]([C])OO[C][C];95.0854:[C][C]=C([C])[C][C][C];105.0707:[C]1[C]=C([C])[C]([C][C]1)[C];137.0598:[C]1[C]=C([C])[C]([C][C]1)[C]O[O];137.0945:[C]1[C]=C([C])[C]([C]([C])[C]1)[C][O];169.123:[C]([C])C1([C])[C][C]OOC1([C])[C][C];193.1221:[C]1([C])[C][C]2[C]C3([C])C1([C])[C][C]([C]2)OO3;194.1256:[C]1([C])[C][C]2[C]C3([C])C1([C])[C][C]([C]2)OO3 248.177630008 CNP0313363 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA OMLRDKBURRKDJF 176.08298480080285 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0313363 0.590708400168689
0.6729023894619308 InChI=1S/C16H24O2/c1-10(2)16(17)7-6-11(3)13-9-15(18-5)12(4)8-14(13)16/h8-11,17H,6-7H2,1-5H3 1044.0;1672.0;696.0;796.0;696.0;796.0;1772.0;1256.0;2020.0;1044.0;2020.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C][C][C][C];71.049:[C]([C])([C])[C][O];79.0229:[c]([c])c([c])O[C];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[C][C][C]([C])[c][c][c];105.0327:[c]1[c][c][c][c]c1O[C];105.0707:[C][C][C]([C])c([c])[c][c];137.0945:[C]1[C][C]([C])[c][c]C1([C][C])[O];169.123:[C]([C])([C])[C]([c][c]c([C])[c]O[C])[O];193.1221:[C]([C])([C])[C](c1[c]c([C])c([c][c]1)O[C])[O];194.1256:[C]([C])([C])[C](c1[c]c([C])c([c][c]1)O[C])[O] 248.177630008 CNP0305330 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;91.0561:[C7H4+2H]+H+;95.0854:[C7H9+H]+H+;105.0327:[C7H5O]+;105.0707:[C8H10-H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HGNDGYPWLHDLPF 174.07503420113974 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0305330 0.5615792188936981
0.6725017666146919 InChI=1S/C16H24O2/c1-10-5-7-15(4)9-12-11(13(17)18)6-8-16(10,12)14(15,2)3/h10H,5-9H2,1-4H3,(H,17,18) 1756.0;1520.0;696.0;696.0;1803.0;796.0;1060.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C][C][C][C][O];87.0438:[C][C][C]C(=O)[O];95.0854:[C]([C])([C])[C][C]([C])[C];137.0598:[C]1[C]C(=[C][C]1[C][C])C(=O)[O];169.123:[C]([C][C]C(=O)[O])[C]([C][C])[C]([C])[C];193.1221:[C]1[C]C(=C2[C][C]([C])C([C])([C])[C]12)C(=O)[O];194.1256:[C]1[C]C(=C2[C][C]([C])C([C])([C])[C]12)C(=O)[O] 248.177630008 CNP0160188 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA WWZTYXORWVAPSU 173.9713959366202 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0160188 0.9446825915539644
0.6725017666146919 InChI=1S/C16H24O2/c1-10-4-5-11-6-7-13-12(14(17)18)8-9-16(10,13)15(11,2)3/h10-11H,4-9H2,1-3H3,(H,17,18) 1756.0;1520.0;696.0;696.0;1803.0;796.0;1060.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C][C][C][C][O];87.0438:[C][C][C]C(=O)[O];95.0854:[C]([C])([C])[C][C]([C])[C];137.0598:[C]1[C]C(=[C][C]1[C][C])C(=O)[O];169.123:[C]([C][C]C(=O)[O])[C]([C][C])[C]([C])[C];193.1221:[C]1[C][C]C([C])([C])[C]2[C][C]C(=C12)C(=O)[O];194.1256:[C]1[C][C]C([C])([C])[C]2[C][C]C(=C12)C(=O)[O] 248.177630008 CNP0226190 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HZJCTVZGABWKAW 173.9713959366202 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0226190 0.944367995311849
0.6672139420613628 InChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3 1091.0;1492.0;696.0;696.0;796.0;1492.0;1392.0;1492.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C])[C]([C])[C]=[C][C];137.0598:C([C])(=[C][C][C])[C]C(=O)O[C];169.123:[C]([C])[C]([C]([C])[C])[C]([C])C(=O)O[C];193.1221:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2C(=O)O[C];194.1256:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2C(=O)O[C] 248.177630008 CNP0231287 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA TVCZZGHOJYZDQA 172.6034735538413 43.0183_22.3;57.0689_39.1;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0231287 0.8000669261982611
0.6664337060606794 InChI=1S/C16H24O2/c1-2-16(8-6-4-3-5-7-9-16)13-10-14(17)12-15(18)11-13/h10-12,17-18H,2-9H2,1H3 1224.0;696.0;696.0;796.0;1584.0;1244.0;2120.0;1144.0;1920.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])[C][C];79.0229:[c]([c])[c]c([c])[O];95.0854:[C]([C])[C]([C][C][C])[C];105.0707:[C]([C])C([C])([C])c([c])[c];137.0598:c1([c]c([c]c([c]1)[O])[O])[C][C];137.0945:[C]([C])C([C][C])([C])[c][c][c][O];193.1221:[C]([C])[C]([C][C][C])c1[c]c([c]c([c]1)[O])[O];194.1256:[C]([C])[C]([C][C][C])c1[c]c([c]c([c]1)[O])[O] 248.177630008 CNP0081576 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;79.0229:[C5H3O]+;95.0854:[C7H13-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H7O2+H]+H+;137.0945:[C9H13O]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ZDVJOPJZZHMSFL 172.40163208228327 43.0183_22.3;57.0689_39.1;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0081576 0.5688296375567441
0.6603486128422188 InChI=1S/C16H24O2/c1-9(2)16-13-6-11(4)15(18-5)8-12(13)10(3)7-14(16)17/h6,8-10,14,16-17H,7H2,1-5H3 796.0;2284.0;696.0;796.0;696.0;796.0;1772.0;1256.0;2020.0;1044.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])c([c])O[C];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[C]([C])([C])[C]c([c])[c];105.0327:[c]1[c][c][c][c]c1O[C];137.0945:[C]([C])[C]1[c][c][C]([C])[C][C]1[O];169.123:[C]([C])([C][C][O])[c][c]c([c][C])O[C];193.1221:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)O[C];194.1256:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)O[C] 248.177630008 CNP0262545 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;91.0561:[C7H4+2H]+H+;95.0854:[C7H9+H]+H+;105.0327:[C7H5O]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA SGRUYFUVJPWQIO 170.8274619995055 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0262545 0.5554781041188902
0.6478821232691498 InChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3 1091.0;696.0;696.0;1639.0;796.0;1492.0;1044.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];95.0854:[C]([C])C([C])([C])[C][C];105.0707:[C]1[C][C]2[C][C]1[C][C]=[C]2;137.0598:[C]([C])C(=[C][C][C])C(=O)O[C];193.1221:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)O[C];194.1256:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)O[C] 248.177630008 CNP0325691 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H4O+2H]+H+;95.0854:[C7H12-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA KXVGGKMDZZTNEJ 167.60247033238508 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0325691 0.876046812054829
0.6465105993431491 InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13-14H,1-2,5-10H2,3-4H3 1144.0;1091.0;1144.0;796.0;1191.0;696.0;1156.0;448.0;1244.0;1044.0;1244.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C][C][C][C]C1=[C];95.0854:[C]1[C][C][C][C][C]1[C];105.0707:[C]1[C][C][C]([C])[C]C1=[C];169.123:[C]([C][C]([C])C(=[C])C(=O)O[C])[C][C];193.1221:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C] 248.177630008 CNP0321355 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA WQPKMCCPWWJBMZ 167.24766690462914 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0321355 0.7174618448639712
0.6412020237476487 InChI=1S/C16H24O2/c1-9-5-6-13(17)16(4)8-7-12-10(2)11(3)18-15(12)14(9)16/h5,10,12-15,17H,3,6-8H2,1-2,4H3 708.0;1404.0;1492.0;796.0;708.0;696.0;1244.0;1404.0;1156.0;796.0 2 43.0183:[C](=[C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])C(=[C])[O];79.0229:C1(=[C])[C][C][C]O1;95.0854:[C][C][C][C]([C])[C]=[C];105.0707:[C]1[C]=C([C])[C][C]([C])[C]1;137.0945:[C]1[C]=C([C])[C]C([C])([C])[C]1[O];169.123:[C]([C][C][C]([C])C(=[C])[O])[C]([C])[C][O];193.1221:[C]1[C][C]2[C]([C])C(=[C])O[C]2[C]C1([C])[C][O];194.1256:[C]1[C][C]2[C]([C])C(=[C])O[C]2[C]C1([C])[C][O] 248.177630008 CNP0374596 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA STIYXYABWPDGCS 165.8743763756937 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0374596 0.6345970783008029
0.6399274141925677 InChI=1S/C16H24O2/c1-11(15(17)18-4)6-5-9-16(3)12(2)13-7-8-14(16)10-13/h6,13-14H,2,5,7-10H2,1,3-4H3 1091.0;896.0;1355.0;908.0;612.0;1244.0;696.0;796.0;1244.0;1539.0;1492.0;1044.0;1044.0 2 43.0183:O([C])[C];57.0689:[C]([C])=[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:C1(=[C])[C][C][C][C]1[C];95.0854:[C]1[C][C]([C][C]1)[C]=[C];105.0707:[C]1[C][C]2[C][C]1[C]C2=[C];137.0598:[C]([C][C][C][C])=[C]C(=O)O[C];137.0945:[C]([C][C][C][C])=C([C])[C]O[C];169.123:[C]([C][C][C]([C])[C])=C([C])C(=O)O[C];193.1221:[C]([C][C]C([C])([C]=[C])[C])=C([C])C(=O)O[C];194.1256:[C]([C][C]C([C])([C]=[C])[C])=C([C])C(=O)O[C] 248.177630008 CNP0289224 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA WUOSCGIEMBSQHH 165.54464400236802 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0289224 0.7416184208617779
0.6387187303923405 InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3 1091.0;1144.0;1060.0;960.0;1191.0;960.0;1156.0;448.0;1244.0;1144.0;1244.0;1408.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C][C][C]([C])[C]=[C]1;95.0854:[C]1[C][C][C]([C])[C]=[C]1;105.0707:[C]1[C][C][C]([C])C([C])=[C]1;137.0598:C(=[C])([C]([C])[C][C])C(=O)O[C];169.123:[C]([C][C]([C])C(=[C])C(=O)O[C])[C][C];193.1221:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C] 248.177630008 CNP0425554 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA OWZSHJKGKHTKDS 165.2319661501893 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0425554 0.832192217347861
0.6319040358233581 InChI=1S/C16H24O2/c1-10-6-7-11-13-12(10)15(11,2)8-5-9-16(13,3)14(17)18-4/h6,11-13H,5,7-9H2,1-4H3 1091.0;1392.0;1144.0;796.0;1256.0;696.0;696.0;1856.0;1392.0;1044.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]([C])[C]1[C][C][C]1[C];95.0854:C([C])(=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]2[C][C]1[C]2[C];169.123:[C][C][C]C([C])([C][C][C])C(=O)O[C];193.1221:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)O[C];194.1256:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)O[C] 248.177630008 CNP0380966 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA GQYHCMVIRLJKJY 163.46905341760927 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0380966 0.7983153767289045
0.622150551901699 InChI=1S/C12H28O3Si/c1-9(11(14)10(2)13)8-15-16(6,7)12(3,4)5/h9-11,13-14H,8H2,1-7H3 318.0;418.0;808.0;796.0;866.0 2 57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])[C][O];87.0438:[C]([C])([C]([C])[O])[O];91.0561:O([C])[Si]([C])[C];193.1221:[C]([C])([C]O[Si]([C])[C])[C]([C]([C])[O])[O] 248.180771286 CNP0336216 C12H28O3Si 57.0689:[C4H9]+;71.049:[C4H8O-H]+;87.0438:[C4H8O2-H]+;91.0561:[C3H8OSi+2H]+H+;193.1221:[C8H19O3Si+H]+H+ UHFFFAOYSA MHYJCJBCANXJND 160.94589690363003 57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;193.1221_999.0 5 23 989 989_CNP0336216 0.4988040301913952
0.6140197023784763 InChI=1S/C16H24O2/c1-5-12-10-13(17)11-16(12,4)14(2)6-8-15(3,18)9-7-14/h6,8,10,18H,5,7,9,11H2,1-4H3 696.0;1144.0;696.0;796.0;696.0;1244.0;1044.0;908.0;1044.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C](=[C])[C]([C])[O];79.0229:[C]([C])=[C]C([C])=O;95.0854:[C]([C])C(=[C])[C]([C])[C];105.0707:[C]1=[C][C]([C])[C][C][C]1[C];137.0945:[C]1=[C][C]([C][C]C1([C])[O])[C][C];193.1221:[C]1=[C]C([C])([C][C]C1([C])[O])[C]([C])[C][C]=O;194.1256:[C]1=[C]C([C])([C][C]C1([C])[O])[C]([C])[C][C]=O 248.177630008 CNP0338539 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;137.0945:[C9H13O]+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA PMKBLBAZMBIJRX 158.84250430017815 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0338539 0.93569567304597
0.5723390351417227 InChI=1S/C16H24O2/c1-10(14(17)18-4)6-5-7-15(2)11-8-12-13(9-11)16(12,15)3/h6,11-13H,5,7-9H2,1-4H3 1091.0;1144.0;896.0;1355.0;1492.0;908.0;1144.0;612.0;696.0;796.0;1244.0;1539.0 2 43.0183:O([C])[C];57.0689:[C]([C])=[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C]1[C][C]2[C]([C]1)[C]2[C];105.0707:[C]12[C][C]3[C]([C]1)C3([C])[C]2;137.0598:[C]([C][C][C][C])=[C]C(=O)O[C];137.0945:[C]([C][C][C][C])=C([C])[C]O[C];169.123:[C]([C][C][C]([C])[C])=C([C])C(=O)O[C];193.1221:[C]([C][C]C([C])([C])[C][C])=C([C])C(=O)O[C];194.1256:[C]([C][C][C]([C])[C]([C])[C])=C([C])C(=O)O[C] 248.177630008 CNP0121318 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H19O2-H]+ UHFFFAOYSA CAMIEFGQPJUXLQ 148.06001387007888 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0121318 0.7197397314066526
0.5556109022096763 InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3 1091.0;1492.0;1492.0;1156.0;1256.0;1256.0;696.0;1392.0;1592.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C](=[C])C([C])([C])[C][C];137.0598:[C]1[C][C][C][C]1[C]C(=O)O[C];169.123:[C]([C])C([C])([C][C])[C]([C])C(=O)O[C];193.1221:[C]1[C][C]([C]=[C])C2([C][C][C][C]2)[C]1C(=O)[O];194.1256:[C]1[C][C]([C]=[C])C2([C][C][C][C]2)[C]1C(=O)[O] 248.177630008 CNP0270729 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H11]+;137.0598:[C8H11O2-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA DZVKVIGAEDEAIN 143.7325655538444 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0270729 0.6747988728108736
0.5460839816183249 InChI=1S/C16H24O2/c1-9-13-6-12-5-11(8-17)10(2)16(13,7-14(9)18)15(12,3)4/h10-12,17H,5-8H2,1-4H3 696.0;1392.0;1144.0;796.0;1044.0;1044.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];95.0854:[C]([C])[C]([C])[C]([C])[C];137.0945:C([C])(=[C][C][C][C]([C])[C])[C]=O;169.123:[C]([C])([C][C][O])[C]([C][C]=O)[C]([C])[C];193.1221:C1([C])=C([C])[C]([C]C1=O)[C]([C])[C]([C])[C][O];194.1256:C1([C])=C([C])[C]([C]C1=O)[C]([C])[C]([C])[C][O] 248.177630008 CNP0097190 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;95.0854:[C7H12-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA QLKMKDGIDUBDHJ 141.26801935257868 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0097190 0.8962945920707106
0.5375410209991096 InChI=1S/C16H24O2/c1-9-5-14-6-10(2)16(18)12(4)15(14)8-13(9)7-11(3)17/h5,8,10-12,16-18H,6-7H2,1-4H3 796.0;2120.0;2384.0;796.0;1144.0;1244.0;1144.0;1684.0;1144.0;1224.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][c];71.049:[C]([C])([C])[C][O];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[c]([C])c([C][C][C])[c];105.0707:c1([C])[c][c][c][c]c1[C];137.0945:[C]1([C])[C]c([c])[c][C]([C])[C]1[O];169.123:[C]([C])([C][c][c]c([C]([C])[C][O])[c])[O];193.1221:[c]1[c][c]c([c]c1[C][C]([C])[O])[C]([C])[C][O];194.1256:[c]1[c][c]c([c]c1[C][C]([C])[O])[C]([C])[C][O] 248.177630008 CNP0072621 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H6+2H]+H+;71.049:[C4H8O-H]+;91.0561:[C7H5+H]+H+;95.0854:[C7H9+H]+H+;105.0707:[C8H7+H]+H+;137.0945:[C9H13O]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA JHDZFWRABRBPFB 139.05801655684178 43.0183_22.3;57.0689_39.1;71.049_22.3;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0072621 0.5025167133838755
0.5363174430776599 InChI=1S/C16H24O2/c1-14-8-4-5-10-9-15(14,2)16(17)11(13(10)14)6-7-12(16)18-3/h6-7,10-13,17H,4-5,8-9H2,1-3H3 796.0;1756.0;696.0;1144.0;1244.0;1156.0;1392.0;1392.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]1=[C][C][C]([C]1)[O];87.0438:[C]([C])([C]O[C])[O];95.0854:[C]([C])[C]([C])[C][C][C];137.0598:[C]1=[C][C]([C][C])[C]([C]1O[C])[O];193.1221:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O];194.1256:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O] 248.177630008 CNP0096660 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA RVTBEMIQJSHHIE 138.7414857020555 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;137.0598_99.9;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0096660 0.6100327577790975
0.5335108700023417 InChI=1S/C16H24O2/c1-11(8-9-17)13-5-4-12-6-7-15(18)16(2,3)14(12)10-13/h6,8,10,13,15,17-18H,4-5,7,9H2,1-3H3 712.0;1256.0;348.0;1144.0;1244.0;1856.0;1044.0;1056.0;1044.0;696.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C]=[C][C])[O];79.0229:[C]([C]=[C][C])[C][O];91.0561:[C]1[C]C(=[C])[C]=[C][C]1;95.0854:[C]([C])[C]C([C])=[C][C];105.0707:[C]1[C]C(=[C][C])[C]=[C][C]1;137.0945:[C]1[C]=[C]C(=[C])C([C])([C])[C]1[O];193.1221:[C]1[C]C(=[C][C][C][O])[C]=[C][C]1[C]=[C][C][O];194.1256:[C]1[C]C(=[C][C][C][O])[C]=[C][C]1[C]=[C][C][O] 248.177630008 CNP0072474 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H6+2H]+H+;71.049:[C4H7O]+;79.0229:[C5H5O-2H]+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;137.0945:[C9H12O]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA YOAXHSPUOPMCPG 138.01544532573186 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0072474 0.6388343694863545
0.512166554720163 InChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3 808.0;1584.0;696.0;808.0;1684.0;1584.0;348.0;348.0;1572.0;348.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C])[C][C][c][c][c];105.0707:[c]1[c][c][c]c([C][C])[c]1;137.0945:[C]([C][C][C][C])[C][C][C][C]=O;169.123:[C]([C][C][C][C][c])[C][C][C]C(=O)[O];193.1221:[C]([C][C][C][C][c][c][c])[C][C][C]C(=O)[O];194.1256:[C]([C][C][C][C][c][c][c])[C][C][C]C(=O)[O] 248.177630008 CNP0166309 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;137.0945:[C9H15O-2H]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA QIDSVRONUDDBDA 132.49382365974822 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0166309 0.5236081506199299
0.5084127358299317 InChI=1S/C16H24O2/c1-14-8-4-5-10-9-12(14)11-6-7-13(18-3)16(11,17)15(10,14)2/h6-7,10-13,17H,4-5,8-9H2,1-3H3 796.0;1756.0;696.0;1144.0;1244.0;1156.0;1656.0;1492.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]1=[C][C][C]([C]1)[O];87.0438:[C]([C])([C][O])O[C];95.0854:[C][C][C][C]([C])[C][C];137.0945:[C]1[C][C][C]([C])C([C])([C]1)[C][O];193.1221:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O];194.1256:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O] 248.177630008 CNP0276339 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H12-H]+;137.0945:[C9H14O-H]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA GPHREGVQROBXIU 131.52273756771575 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0276339 0.6001610391808663
0.4740500249559293 InChI=1S/C16H24O2/c1-14-6-11-2-3-12(14)8-15(10-17)5-4-13(15)16(18,7-11)9-14/h2-3,11-13,17-18H,4-10H2,1H3 1392.0;1392.0;1756.0;1392.0;1492.0;1392.0;1392.0;1144.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]([C])[O];95.0854:[C](=[C])[C]C([C])([C])[C];137.0945:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;169.123:[C]1[C][C](C1([C])[C][O])C([C][C])([C])[O];193.1221:[C](=[C])[C][C]C1([C][C][C]1C([C])([C])[O])[C][O];194.1256:[C](=[C])[C][C]C1([C][C][C]1C([C])([C])[O])[C][O] 248.177630008 CNP0330817 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;95.0854:[C7H10]+H+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA VWXJFXQIBPYSRN 122.63335009590288 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0330817 0.6351010463736267
0.1079175337233244 InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18) 808.0;696.0;808.0;348.0;348.0;896.0;348.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C][C][C][C][C])[C];105.0707:[c]1[c][c][c]c([C][C])[c]1;137.0945:[C]([C][C][C][C][C][C]=O)[C][C] 248.177630008 CNP0142230 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H7]+;95.0854:[C7H13-2H]+;105.0707:[C8H9]+;137.0945:[C9H15O-2H]+ UHFFFAOYSA IISIYJPTBDSIFM 27.917493930749597 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0 8 23 989 989_CNP0142230 0.3782337318917994
1.0 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,17,22H,5-6,8-9,11-13H2,1-4H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0086589 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA JRCFLZQSHKOCLZ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0086589 0.9946360659091522
1.0 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0086590 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA SMSSMOBWKOFJTJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0086590 0.9951923965636168
1.0 InChI=1S/C20H30O6/c1-12-6-4-8-13(2)17(23)18-15(14(3)19(24)26-18)10-16(22)20(25,11-21)9-5-7-12/h7-8,15-18,21-23,25H,3-6,9-11H2,1-2H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0231255 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA OZILXJUBBKPMRE 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0231255 0.9999678957809811
1.0 InChI=1S/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3 696.0 2 109.1005:[C]=1[C][C][C][C]([C])C1[C] 366.20423868 CNP0326915 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA BHDYBYAEPPUJEJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0326915 0.9987230002176037
1.0 InChI=1S/C20H30O6/c1-6-17-14(4)8-12(2)7-13(3)9-16(22)10-20(25,11-21)18(23)15(5)19(24)26-17/h8,13,15,17,21,25H,2,6-7,9-11H2,1,3-5H3 696.0 2 109.1005:C(=[C])([C][C][C])[C]=[C][C] 366.20423868 CNP0435541 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA WUNLLCOJYRGHCJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0435541 1.0
0.991997805716673 InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23) 708.0 2 109.1005:[C]([C])[C][C][C][C][C]=[C] 366.20423868 CNP0214150 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA RAQOIYLDXSAKSS 14.428115729282156 109.1005_570.9 1 5 1001 1001_CNP0214150 0.9918524291245435
0.9388521405369096 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3 796.0 2 109.1005:[C]([C][C][C][C])=C([C])[C] 366.20423868 CNP0223027 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA SHOBJUPZMGAMDM 13.655138406848128 109.1005_570.9 1 5 1001 1001_CNP0223027 0.9545833211183994
0.9388521405369096 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(3,26-14)17(22)16-15(13(21)10-11)20(4,24)18(23)25-16/h6,12,14-17,22,24H,5,7-10H2,1-4H3 796.0 2 109.1005:[C]([C][C][C][C])=C([C])[C] 366.20423868 CNP0264573 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA XZOFNDHIXPGCJU 13.655138406848128 109.1005_570.9 1 5 1001 1001_CNP0264573 0.9557103401831006
0.9322727777331916 InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24) 808.0 2 109.1005:[C]([C])[C]=[C][C][C][C]=[C] 366.20423868 CNP0350213 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA OAHMLWQISGEXBB 13.559444840380614 109.1005_570.9 1 5 1001 1001_CNP0350213 0.9485544557268087
0.8264890579647293 InChI=1S/C20H30O6/c1-19-9-4-10-20(2,18(23)24)15(19)8-7-14(21)13(19)6-5-12-11-16(25-3)26-17(12)22/h12-13,15-16H,4-11H2,1-3H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0104008 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA CYEDQJFHAOSLCB 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0104008 0.8690308338970029
0.8264890579647293 InChI=1S/C20H30O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h11-13,22,24-26H,4-10H2,1-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0113330 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA YRNWJHCNUMMHJM 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0113330 0.8625408908635959
0.8264890579647293 InChI=1S/C20H30O6/c1-10-11-5-8-20(26)18(3)7-4-6-17(2,16(24)25)13(18)12(21)15(23)19(20,9-11)14(10)22/h10-13,15,21,23,26H,4-9H2,1-3H3,(H,24,25) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0113490 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA OHJPJQQNUYRBJC 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0113490 0.8625050924326265
0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25)20(26)9-6-11-14(15(20)22)12(21)10-13-18(11,3)7-5-8-19(13,4)16(23)24/h13,15,22,25-26H,5-10H2,1-4H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0122904 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA UBGDAOTWVMIAKV 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0122904 0.8665840753115923
0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25)20(26)10-11-12(8-15(20)22)18(3)6-5-7-19(4,16(23)24)14(18)9-13(11)21/h10,12,14-15,22,25-26H,5-9H2,1-4H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0138652 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LHWHLFUHAJFVBX 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0138652 0.8665035183568434
0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0150173 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA HAPYGVXWHYQMIJ 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0150173 0.8643805196837544
0.8264890579647293 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 1044.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0206287 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA SDGKJIAMOVJJCS 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0206287 0.8640150977217277
0.8264890579647293 InChI=1S/C20H30O6/c1-19-8-5-9-20(2,18(24)26-4)15(19)14(17(23)25-3)12-10-11(16(21)22)6-7-13(12)19/h11-15H,5-10H2,1-4H3,(H,21,22) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0220986 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA JCCOBJRKWABIAX 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0220986 0.8651933468414967
0.8264890579647293 InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0242532 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LNJKRACBMVNDDY 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0242532 0.8724894167932734
0.8264890579647293 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0243308 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA FUQYFTZWPYGVMC 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0243308 0.8640150977217277
0.8264890579647293 InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0253891 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LSIQUMAAMOBJLY 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0253891 0.8623083732993444
0.8264890579647293 InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0258453 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA DEXISWHCLDQHNE 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0258453 0.8619947240919023
0.8264890579647293 InChI=1S/C20H30O6/c1-11-14(22)15(23)16-18(2,3)7-5-8-19(16,4)20(11,25)9-6-12-10-13(21)26-17(12)24/h10-11,14,16-17,22,24-25H,5-9H2,1-4H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0274110 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA ORLJFXGZZYWOIF 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0274110 0.8735311813567848
0.8264890579647293 InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0275079 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA QDNKMJSMTIFSMN 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0275079 0.8621639922563037
0.8220614846755078 InChI=1S/C20H30O6/c1-6-13(2)19(23)25-16-10-15(18(21)22)9-7-8-14(3)17(26-24)12-20(4,5)11-16/h6,9,16-17,24H,3,7-8,10-12H2,1-2,4-5H3,(H,21,22) 1056.0 2 109.1005:C(=[C])([C])[C][C][C]([C])[C] 366.20423868 CNP0135540 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA KJIICKUZOTZGRS 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0135540 0.8675708961795932
0.8220614846755078 InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3 1056.0 2 109.1005:[C]([C])[C][C]1[C]C1([C])[C] 366.20423868 CNP0140749 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA MXSMLDVUIRKKID 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0140749 0.8699676626539242
0.8220614846755078 InChI=1S/C20H30O6/c1-5-11(2)19(23)25-15-9-14(10-21)8-6-7-12(3)17(22)18-16(15)13(4)20(24)26-18/h7,11,14-18,21-22H,4-6,8-10H2,1-3H3 1056.0 2 109.1005:[C]([C][C][C]([C])[C])=[C][C] 366.20423868 CNP0147756 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA GVSRLFWWDZXDPH 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0147756 0.870757004833664
0.8220614846755078 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4,22)15-11-14-13(2)18(21)25-17(14)16(12)24-15/h6,9,12,14-17,22-23H,2,5,7-8,10-11H2,1,3-4H3 1056.0 2 109.1005:[C][C][C][C]([C])[C]=[C][C] 366.20423868 CNP0258071 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA XZSXVXVLKQOFSZ 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0258071 0.8692406821007552
0.8220614846755078 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3 1056.0 2 109.1005:[C]([C][C])C(=[C])[C][C][C] 366.20423868 CNP0432544 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA OXNODORDLBXSQH 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0432544 0.8675946896034965
0.8220614846755078 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-17,21,23H,2,5,7-8,10-11H2,1,3-4H3 1056.0 2 109.1005:[C][C][C][C]([C])[C]=[C][C] 366.20423868 CNP0436048 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA YCVXVTQESRNCDE 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0436048 0.8691467756982636
0.7917099646761999 InChI=1S/C20H30O6/c1-8-20(6)9-14(26-18(23)11(2)3)15(13(5)19(24)25-7)17(22)16(20)12(4)10-21/h8,11,14-17,21-22H,1,4-5,9-10H2,2-3,6-7H3 1144.0 2 109.1005:[C](=[C])C([C])([C])[C][C]=[C] 366.20423868 CNP0098431 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA JAGXKQZZUMITBY 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0098431 0.8454036550911964
0.7917099646761999 InChI=1S/C20H30O6/c1-12-5-4-6-15(11-22)9-17-19(14(3)20(24)26-17)16(7-12)25-18(23)8-13(2)10-21/h5,9,13-14,16-17,19,21-22H,4,6-8,10-11H2,1-3H3 1144.0 2 109.1005:[C]([C][C][C]=[C])=C([C])[C] 366.20423868 CNP0160815 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA TZWLJFAUVXXQDV 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0160815 0.8464699001917467
0.7917099646761999 InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,15-16,21,24H,4-11H2,1-3H3 1144.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0166822 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA USHSLSBRZVGBSC 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0166822 0.8475084631475718
0.7917099646761999 InChI=1S/C20H30O6/c1-12-4-5-14-18(2,8-7-15(22)19(14,3)11-21)13(12)6-9-20(25)16(23)10-26-17(20)24/h6,9,13-16,21-23,25H,1,4-5,7-8,10-11H2,2-3H3 1144.0 2 109.1005:[C]1[C]C(=[C])[C][C]([C])[C]1 366.20423868 CNP0211287 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA YBXSJCQVCODUEQ 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0211287 0.8438635452319311
0.7917099646761999 InChI=1S/C20H30O6/c1-18-6-5-13(22)19(2,17(25)26)15(18)14(16(23)24)20-7-10(3-4-12(18)20)11(8-20)9-21/h10-15,21-22H,3-9H2,1-2H3,(H,23,24)(H,25,26) 1144.0 2 109.1005:[C]1[C][C]2[C][C]([C][C]2)[C]1 366.20423868 CNP0426762 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA YZDQGRUATRTIAO 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0426762 0.8370671742642422
0.7878366143783935 InChI=1S/C20H30O6/c1-12-6-7-17(25-14(3)21)13(2)9-18-20(16(10-23-5)11-24-18)19(8-12)26-15(4)22/h8,16-20H,2,6-7,9-11H2,1,3-5H3 1156.0 2 109.1005:[C]([C]C([C])=[C])[C][C]=[C] 366.20423868 CNP0248933 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA NRGRJAKHRYZUBR 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0248933 0.8423316043319029
0.7878366143783935 InChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3 1156.0 2 109.1005:[C]1[C][C][C]C([C])([C])[C]1 366.20423868 CNP0358415 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA UBWLAGCFXARENL 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0358415 0.8405317547631495
0.7878366143783935 InChI=1S/C20H30O6/c1-17(2)7-5-8-20(25)14(17)11(21)12(22)15-18(20,3)16(23)13-10(6-9-26-13)19(15,4)24/h6,9,11-12,14-16,21-25H,5,7-8H2,1-4H3 1156.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0419005 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA ZLLAGKLGRJPYCI 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0419005 0.8426377055578909
0.7871967994707686 InChI=1S/C21H26N4O2/c1-2-17-15-25(21(27)19-6-4-9-23-14-19)10-7-18(17)11-20(26)24-13-16-5-3-8-22-12-16/h3-6,8-9,12,14,17-18H,2,7,10-11,13,15H2,1H3,(H,24,26) 1158.0 2 109.1005:[C]([C])[C]([C])[C]([C][C])[C] 366.205576072 CNP0191975 C21H26N4O2 109.1005:[C8H15-2H]+ UHFFFAOYSA PFOLWOAVXZMJHY 11.449386741616127 109.1005_570.9 1 5 1001 1001_CNP0191975 0.8618753067543614
0.7611333716294602 InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.2042386799999 CNP0061354 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA IJOCZMKYIFYFQK 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0061354 0.8295453851158429
0.7611333716294602 InChI=1S/C20H30O6/c1-12-5-8-19-14(3-4-15(21)20(19,24)11-26-17(19)23)18(12,2)7-6-13-9-16(22)25-10-13/h9,12,14-15,17,21,23-24H,3-8,10-11H2,1-2H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.20423868 CNP0115027 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA IXIMUJVTRALEPX 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0115027 0.8262729354445972
0.7611333716294602 InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-14,16-17,21,23-24H,4-7,9-10H2,1-3H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.2042386799999 CNP0250874 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA QMWJARHMJRTJMQ 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0250874 0.8254795176434538
0.7577068475922115 InChI=1S/C20H30O6/c1-10(2)18-16(25-19(23)12(4)13(5)21)8-11(3)15(22)7-6-14-9-17(18)26-20(14)24/h6,10-13,16-18,21H,7-9H2,1-5H3 1256.0 2 109.1005:[C]([C])([C])[C][C][C][C][C] 366.20423868 CNP0228658 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA XUKCXWUWJUJRFG 11.020470028189136 109.1005_570.9 1 5 1001 1001_CNP0228658 0.8234638676222877
0.7577068475922115 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3 1256.0 2 109.1005:[C]([C][C][C]([C])[C])[C][C] 366.20423868 CNP0431107 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA LJFZOPZOHLVRSE 11.020470028189136 109.1005_570.9 1 5 1001 1001_CNP0431107 0.8232591877577813
0.7291439730768985 InChI=1S/C21H26N4O2/c26-20-12-17-6-10-25(21(27)16-4-2-1-3-5-16)14-18(17)7-9-24(20)11-8-19-13-22-15-23-19/h1-5,13,15,17-18H,6-12,14H2,(H,22,23) 1363.0 2 109.1005:[C][C][C]([C])[C]([C][C])[C] 366.205576072 CNP0193827 C21H26N4O2 109.1005:[C8H14-H]+ UHFFFAOYSA SAGREDGNLRXFAI 10.605037194877402 109.1005_570.9 1 5 1001 1001_CNP0193827 0.8154062429158174
0.7219645977612481 InChI=1S/C20H30O6/c1-17-6-5-14(21)18(2,15(22)23)13(17)4-3-11-9-12-10-19(11,17)7-8-20(12,26)16(24)25/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25) 1392.0 2 109.1005:[C][C][C]1[C][C][C][C]1[C] 366.20423868 CNP0071415 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LYFNKMIDRMKGMD 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0071415 0.785761917572362
0.7219645977612481 InChI=1S/C20H30O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h9-15,21-23,25H,4-8H2,1-3H3 1392.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0079260 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA HZXNJXNYQASOMR 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0079260 0.7946377714701991
0.7219645977612481 InChI=1S/C20H30O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 1392.0 2 109.1005:[C]([C])[C][C]C([C])([C])[C] 366.20423868 CNP0118669 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA AOQMHHBFIJHEPD 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0118669 0.7925324820620566
0.7219645977612481 InChI=1S/C20H30O6/c1-12-17(24)18(25)20(11-22)14(9-21)4-3-5-15(20)19(12,2)7-6-13-8-16(23)26-10-13/h4,8,12,15,17-18,21-22,24-25H,3,5-7,9-11H2,1-2H3 1392.0 2 109.1005:[C]([C][C]=[C])[C]([C])[C][C] 366.20423868 CNP0296140 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA YUFGJYIDPLWPAF 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0296140 0.7953735260729877
0.7190578004776382 InChI=1S/C20H30O6/c1-13-14-6-11-20(4)15(25-20)7-10-18(2,26-23)8-5-9-19(3,22)16(12-14)24-17(13)21/h5,8,14-16,22-23H,1,6-7,9-12H2,2-4H3 1404.0 2 109.1005:[C]([C][C]([C])[C]=[C])[C][C] 366.20423868 CNP0429822 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA IDJKTYXFVCMLQD 10.458338820456598 109.1005_570.9 1 5 1001 1001_CNP0429822 0.7933404861958407
0.7190578004776382 InChI=1S/C20H30O6/c1-12-5-6-16-20(4,25-16)10-7-14-11-17(24-18(21)13(14)2)19(3,22)9-8-15(12)26-23/h14-17,22-23H,1-2,5-11H2,3-4H3 1404.0 2 109.1005:[C]([C][C]([C])[C]=[C])[C][C] 366.20423868 CNP0433623 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA RKOIXCYVHDILNO 10.458338820456598 109.1005_570.9 1 5 1001 1001_CNP0433623 0.792238281270215
0.7180969710358772 InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3 1408.0 2 109.1005:[C]1[C]C([C])([C])[C][C]1[C] 366.20423868 CNP0290922 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA RVXLTRZIAMMATE 10.444364033111365 109.1005_570.9 1 5 1001 1001_CNP0290922 0.7939328648569549
0.7107842067835605 InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3 1439.0 2 109.1005:[C]1[C][C]([C][C])[C]([C])[C]1 366.200651196 CNP0053450 C21H28F2O3 109.1005:[C8H12]+H+ UHFFFAOYSA GAMLTIKHOQMWBH 10.338003506580604 109.1005_570.9 1 5 1001 1001_CNP0053450 0.780985027819459
0.7107842067835605 InChI=1S/C20H30O6/c1-11(2)14-10-17(25-18(23)20(6)13(4)26-20)19(5,24)16(22)8-7-12(3)9-15(14)21/h9,11,13-14,17,24H,7-8,10H2,1-6H3 1439.0 2 109.1005:[C]([C])([C])[C][C][C]=[C][C] 366.20423868 CNP0389889 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA XTTHQGPLWSYZEC 10.338003506580604 109.1005_570.9 1 5 1001 1001_CNP0389889 0.7895036902914759
0.6988033780915501 InChI=1S/C20H30O6/c1-5-17(4)6-7-19(24)11(9-17)14(23)20(25)15-16(2,3)12(21)8-13(22)18(15,19)10-26-20/h5,9,12-15,21-25H,1,6-8,10H2,2-4H3 1492.0 2 109.1005:[C](=[C])C([C])([C][C])[C]=[C] 366.20423868 CNP0127085 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA KBZWSAUHZYLKEL 10.163748299658906 109.1005_570.9 1 5 1001 1001_CNP0127085 0.7771279646652421
0.6961773020516772 InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3 1504.0 2 109.1005:[C]([C][C][C][C])[C]([C])[C] 366.20423868 CNP0257375 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA NKAJJQQELXJQCL 10.125553327050262 109.1005_570.9 1 5 1001 1001_CNP0257375 0.7751918676220942
0.693581847170426 InChI=1S/C20H30O6/c1-10(2)9-13(21)24-18-17-14(12(4)19(23)25-17)15(22)16-11(3)7-6-8-20(18,5)26-16/h10-11,14-18,22H,4,6-9H2,1-3,5H3 1516.0 2 109.1005:[C]([C][C][C][C])[C]([C])[C] 366.20423868 CNP0006156 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA DTEQAWCMFIXGNE 10.08780372399568 109.1005_570.9 1 5 1001 1001_CNP0006156 0.7758226724322288
0.693581847170426 InChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3 1516.0 2 109.1005:[C][C][C][C]([C])[C][C][C] 366.20423868 CNP0228064 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA AFHMRMOLJSAPOS 10.08780372399568 109.1005_570.9 1 5 1001 1001_CNP0228064 0.7772050682366989
0.6445378044576181 InChI=1S/C20H30O6/c1-11(9-21)4-3-5-13(10-22)14-7-6-12(2)17-15(14)8-16(20(25)26)18(23)19(17)24/h8,11-14,21-24H,3-7,9-10H2,1-2H3,(H,25,26) 1772.0 2 109.1005:[C]1[C][C]([C])[c]c([c])[C]1 366.20423868 CNP0255074 C20H30O6 109.1005:[C8H10+2H]+H+ UHFFFAOYSA HGCXADJLVLRMJH 9.374482464599312 109.1005_570.9 1 5 1001 1001_CNP0255074 0.7460391819299024
0.0 InChI=1S/C21H26N4O2/c1-21(27)9-10-25(13-15-11-22-14-23-12-15)18(16-5-3-2-4-6-16)19(21)24-20(26)17-7-8-17/h2-6,11-12,14,17-19,27H,7-10,13H2,1H3,(H,24,26) 2 366.205576072 CNP0005662 C21H26N4O2 UHFFFAOYSA AOSZFNZGINDLCY 0.0 0 5 1001 1001_CNP0005662 0.2924177750604342
0.0 InChI=1S/C21H26N4O2/c1-13-23-18(10-19(24-13)20-3-2-8-27-20)17-12-25-7-6-15(17)9-16(25)11-22-21(26)14-4-5-14/h2-3,8,10,14-17H,4-7,9,11-12H2,1H3,(H,22,26) 2 366.205576072 CNP0012490 C21H26N4O2 UHFFFAOYSA IGBBLOJLWLILHZ 0.0 0 5 1001 1001_CNP0012490 0.27739651833428414
0.0 InChI=1S/C21H26N4O2/c26-21-24-8-7-23(13-16-11-17-3-1-2-4-20(17)22-12-16)14-19(24)15-25(21)18-5-9-27-10-6-18/h1-4,11-12,18-19H,5-10,13-15H2 2 366.205576072 CNP0013883 C21H26N4O2 UHFFFAOYSA WVMFNPMPNLHBOR 0.0 0 5 1001 1001_CNP0013883 0.28650696072262993
0.0 InChI=1S/C21H26N4O2/c1-23-11-15(10-22-23)14-7-8-17-19(9-14)27-20-13-25(16-5-3-4-6-16)12-18(20)24(2)21(17)26/h7-11,16,18,20H,3-6,12-13H2,1-2H3 2 366.205576072 CNP0016505 C21H26N4O2 UHFFFAOYSA IZBGIYWRBDQWPH 0.0 0 5 1001 1001_CNP0016505 0.28426909638423675
0.0 InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 2 366.20423868 CNP0025920 C20H30O6 UHFFFAOYSA CMCJNODIWQEOAI 0.0 0 5 1001 1001_CNP0025920 0.2731766260397299
0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3 2 366.20423868 CNP0074946 C20H30O6 UHFFFAOYSA RDXWJBVCSVKCQR 0.0 0 5 1001 1001_CNP0074946 0.27112233750526527
0.0 InChI=1S/C20H30O6/c1-3-5-6-12-24-19-18(23)17(22)16(13-21)26-20(19)25-15-10-8-14(7-4-2)9-11-15/h4,8-11,16-23H,2-3,5-7,12-13H2,1H3 2 366.20423868 CNP0099893 C20H30O6 UHFFFAOYSA VSPRVWDBEBUJTK 0.0 0 5 1001 1001_CNP0099893 0.2826621071922263
0.0 InChI=1S/C21H26N4O2/c1-13-22-7-6-15(25-13)8-17-18(12-26)21(27)9-20(17)24-11-14-10-23-19-5-3-2-4-16(14)19/h2-7,10,17-18,20-21,23-24,26-27H,8-9,11-12H2,1H3 2 366.205576072 CNP0101009 C21H26N4O2 UHFFFAOYSA YKYVGWHRVGEJOS 0.0 0 5 1001 1001_CNP0101009 0.2863814476385578
0.0 InChI=1S/C20H30O6/c1-12-6-16(23)20(10-21)15(4-3-5-19(20)11-26-19)18(12,2)8-14(22)13-7-17(24)25-9-13/h7,12,14-16,21-23H,3-6,8-11H2,1-2H3 2 366.20423868 CNP0102654 C20H30O6 UHFFFAOYSA CYUUYGRZAYHVCT 0.0 0 5 1001 1001_CNP0102654 0.272059661293441
0.0 InChI=1S/C20H30O6/c1-11-19(6,25-11)15(22)24-14-7-8-17(4)10-13(21)20(16(2,3)26-20)9-12(17)18(14,5)23/h11-12,14,23H,7-10H2,1-6H3 2 366.20423868 CNP0111838 C20H30O6 UHFFFAOYSA KMNGBPKXTNCURX 0.0 0 5 1001 1001_CNP0111838 0.2730264437309374
0.0 InChI=1S/C20H30O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-16,21-26H,7-8H2,1-4H3 2 366.20423868 CNP0129924 C20H30O6 UHFFFAOYSA QMZLYLKRDDEGPS 0.0 0 5 1001 1001_CNP0129924 0.26254218071319924
0.0 InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3 2 366.20423868 CNP0134271 C20H30O6 UHFFFAOYSA KBORUIMKALHADL 0.0 0 5 1001 1001_CNP0134271 0.2683413219788397
0.0 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 2 366.20423868 CNP0138086 C20H30O6 UHFFFAOYSA INCMDIJYMIPCKW 0.0 0 5 1001 1001_CNP0138086 0.26405474666072604
0.0 InChI=1S/C20H30O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h11-12,14,16-17,24H,4,6-10H2,1-3,5H3 2 366.20423868 CNP0144277 C20H30O6 UHFFFAOYSA OVXUCZUDXTYPCU 0.0 0 5 1001 1001_CNP0144277 0.27297144955263
0.0 InChI=1S/C20H30O6/c1-6-10(2)17(22)25-14-9-13(21)19(4)8-7-12-11(3)18(23)26-15(12)16(19)20(14,5)24/h10,12-16,21,24H,3,6-9H2,1-2,4-5H3 2 366.20423868 CNP0144350 C20H30O6 UHFFFAOYSA RDUFWRJKBOIRBE 0.0 0 5 1001 1001_CNP0144350 0.27218771381562024
0.0 InChI=1S/C20H30O6/c1-10-11-3-4-12-18-6-5-13(22)17(2,8-21)14(18)16(24)20(25,26-9-18)19(12,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3 2 366.20423868 CNP0144530 C20H30O6 UHFFFAOYSA CFRRIIVIVFLEEZ 0.0 0 5 1001 1001_CNP0144530 0.2686888405177073
0.0 InChI=1S/C20H30O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-12,15,23-26H,5-9H2,1-4H3 2 366.20423868 CNP0147122 C20H30O6 UHFFFAOYSA ZUTOROLSTKASIN 0.0 0 5 1001 1001_CNP0147122 0.262607281888081
0.0 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0148094 C20H30O6 UHFFFAOYSA XWWQJYXCACMZIO 0.0 0 5 1001 1001_CNP0148094 0.2689443919791747
0.0 InChI=1S/C20H30O6/c1-10-15-11(23)6-13-19(9-22)5-3-4-18(2,8-21)12(19)7-14(24)20(13,16(10)25)17(15)26/h11-15,17,21-24,26H,1,3-9H2,2H3 2 366.20423868 CNP0149088 C20H30O6 UHFFFAOYSA FANSVSJYEUVUGE 0.0 0 5 1001 1001_CNP0149088 0.26405474666072604
0.0 InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3 2 366.20423868 CNP0155554 C20H30O6 UHFFFAOYSA CUTBIBOIOVRFHC 0.0 0 5 1001 1001_CNP0155554 0.26833031605956625
0.0 InChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25) 2 366.20423868 CNP0159160 C20H30O6 UHFFFAOYSA WUQGYBKYEFNLES 0.0 0 5 1001 1001_CNP0159160 0.26232887349786405
0.0 InChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3 2 366.20423868 CNP0161122 C20H30O6 UHFFFAOYSA NPRJCRQECPZJIM 0.0 0 5 1001 1001_CNP0161122 0.2716458385130647
0.0 InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0175783 C20H30O6 UHFFFAOYSA DSHJJLKUJOADCV 0.0 0 5 1001 1001_CNP0175783 0.26902770677771076
0.0 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-7-6-12(21)17(2,3)13(18)16(24)20(25,26-8-18)19(11,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0176746 C20H30O6 UHFFFAOYSA BDIUYSBMOSKSHL 0.0 0 5 1001 1001_CNP0176746 0.2686119785580256
0.0 InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26) 2 366.20423868 CNP0184495 C20H30O6 UHFFFAOYSA ZYGJPARGCUFFBD 0.0 0 5 1001 1001_CNP0184495 0.2620760953550706
0.0 InChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3 2 366.20423868 CNP0186723 C20H30O6 UHFFFAOYSA WBJLMPUNBWTLAQ 0.0 0 5 1001 1001_CNP0186723 0.2690949592529972
0.0 InChI=1S/C20H30O6/c1-18(2)15(23)6-7-19(3)14(5-4-11-13(22)9-25-17(11)24)20(10-26-20)8-12(21)16(18)19/h4,12-16,21-23H,5-10H2,1-3H3 2 366.20423868 CNP0192548 C20H30O6 UHFFFAOYSA YMPFMXHYPGHNLZ 0.0 0 5 1001 1001_CNP0192548 0.2708703785997258
0.0 InChI=1S/C20H30O6/c1-15(13-22)5-3-7-17(14-23)8-4-6-16(2)19(24)10-9-18(11-12-21)20(25)26/h5,8,11,21-23H,2-4,6-7,9-10,12-14H2,1H3,(H,25,26) 2 366.20423868 CNP0195864 C20H30O6 UHFFFAOYSA RORJYXWXUUANRA 0.0 0 5 1001 1001_CNP0195864 0.26624575279684853
0.0 InChI=1S/C20H30O6/c1-5-12(2)11-24-16-9-19(4)6-7-20(23,26-19)14(10-21)8-15-17(16)13(3)18(22)25-15/h8,12,15-17,21,23H,3,5-7,9-11H2,1-2,4H3 2 366.20423868 CNP0196658 C20H30O6 UHFFFAOYSA PCHLUXXZPOQAHL 0.0 0 5 1001 1001_CNP0196658 0.2731702892968122
0.0 InChI=1S/C20H30O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-16,21-26H,6-9H2,1-3H3 2 366.20423868 CNP0207428 C20H30O6 UHFFFAOYSA VOZTYJOLGWPRMR 0.0 0 5 1001 1001_CNP0207428 0.26254218071319924
0.0 InChI=1S/C20H30O6/c1-10(2)8-15(22)25-13-9-19(5)14(21)7-6-11(3)20(19,24)17-16(13)12(4)18(23)26-17/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3 2 366.20423868 CNP0209637 C20H30O6 UHFFFAOYSA PPHALYJHOZQUDO 0.0 0 5 1001 1001_CNP0209637 0.2732624299694868
0.0 InChI=1S/C19H30N2O3S/c1-19(23)9-10-21(12-14-6-3-4-7-14)17(15-8-5-11-25-15)18(19)20-16(22)13-24-2/h5,8,11,14,17-18,23H,3-4,6-7,9-10,12-13H2,1-2H3,(H,20,22) 2 366.19771382 CNP0210448 C19H30N2O3S UHFFFAOYSA BHAJBCYHSWZGKX 0.0 0 5 1001 1001_CNP0210448 0.28303016995794505
0.0 InChI=1S/C20H30O6/c1-12(17(22)23)7-9-26-16-6-8-19(4)11-14(21)13(18(2,3)24)10-15(19)20(16,5)25/h7,10,15-16,24-25H,6,8-9,11H2,1-5H3,(H,22,23) 2 366.20423868 CNP0217824 C20H30O6 UHFFFAOYSA URWKCOVDISSFRR 0.0 0 5 1001 1001_CNP0217824 0.2717221186948985
0.0 InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3 2 366.20423868 CNP0225679 C20H30O6 UHFFFAOYSA JFDHTDLZWVKRQT 0.0 0 5 1001 1001_CNP0225679 0.2734070286461849
0.0 InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3 2 366.20423868 CNP0225860 C20H30O6 UHFFFAOYSA IKMKRVIHSCZYGK 0.0 0 5 1001 1001_CNP0225860 0.2735175735841689
0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26) 2 366.20423868 CNP0230002 C20H30O6 UHFFFAOYSA SXWGPVJGNOLNHT 0.0 0 5 1001 1001_CNP0230002 0.2646449576151131
0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)26-14-8-12(21)17-10(3)7-13-16(11(4)19(24)25-13)18(23)20(14,17)5/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3 2 366.20423868 CNP0233305 C20H30O6 UHFFFAOYSA GOCMJIRJRMUKLB 0.0 0 5 1001 1001_CNP0233305 0.2707988577008643
0.0 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-8-3-2-4-9-16)25-13-7-11-18(25)21(27)24-15-17-10-5-6-12-23-17/h2-6,8-10,12,18-19H,7,11,13-15H2,1H3,(H,22,26)(H,24,27) 2 366.205576072 CNP0235714 C21H26N4O2 UHFFFAOYSA NPDFLWCDCISVQV 0.0 0 5 1001 1001_CNP0235714 0.2873213775490902
0.0 InChI=1S/C20H30O6/c1-11(2)10-24-15-8-19(5)16(23-6)9-20(22,26-19)12(3)7-14-17(15)13(4)18(21)25-14/h7,11,14-17,22H,4,8-10H2,1-3,5-6H3 2 366.20423868 CNP0238312 C20H30O6 UHFFFAOYSA QGVLFHYKTCRSKD 0.0 0 5 1001 1001_CNP0238312 0.2735534717844729
0.0 InChI=1S/C20H30O6/c1-6-9(2)18(23)25-14-8-13(22)16-10(3)7-12(21)15-11(4)19(24)26-17(15)20(14,16)5/h6,10-17,21-22H,7-8H2,1-5H3 2 366.20423868 CNP0239744 C20H30O6 UHFFFAOYSA DZBPZSXKYAUVMI 0.0 0 5 1001 1001_CNP0239744 0.27080111377489335
0.0 InChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3 2 366.20423868 CNP0240085 C20H30O6 UHFFFAOYSA RIUMTXABLIPQRZ 0.0 0 5 1001 1001_CNP0240085 0.2686888405177073
0.0 InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3 2 366.20423868 CNP0241633 C20H30O6 UHFFFAOYSA UEXXTJMWLNVGOF 0.0 0 5 1001 1001_CNP0241633 0.27109414733779635
0.0 InChI=1S/C20H30O6/c1-11-19(5,26-11)15(22)25-14-6-7-16(2)9-13(21)20(10-17(20,3)23)8-12(16)18(14,4)24/h11-12,14,23-24H,6-10H2,1-5H3 2 366.20423868 CNP0241651 C20H30O6 UHFFFAOYSA ZWUUTIVQKDYBSR 0.0 0 5 1001 1001_CNP0241651 0.2716633881536702
0.0 InChI=1S/C20H30O6/c1-18-7-6-16(23)19(2,10-21)14(18)5-8-20(11-26-20)15(18)4-3-12-13(22)9-25-17(12)24/h3,13-16,21-23H,4-11H2,1-2H3 2 366.20423868 CNP0246889 C20H30O6 UHFFFAOYSA YKPLIKPPBOCWOJ 0.0 0 5 1001 1001_CNP0246889 0.27065913387013824
0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26) 2 366.20423868 CNP0247087 C20H30O6 UHFFFAOYSA RYMSXFPLTLWXCK 0.0 0 5 1001 1001_CNP0247087 0.26420886956570655
0.0 InChI=1S/C20H30O6/c1-10(2)5-17(23)25-9-20-8-13-12(4)19(24)26-15(13)6-11(3)18(20)14(21)7-16(20)22/h10-11,13-16,18,21-22H,4-9H2,1-3H3 2 366.20423868 CNP0248327 C20H30O6 UHFFFAOYSA LWWMKUMNVVIUJC 0.0 0 5 1001 1001_CNP0248327 0.2710168818226846
0.0 InChI=1S/C20H30O6/c1-8-12-13(23)14(24)15-19(4)6-5-10(21)18(2,3)9(19)7-11(22)20(15,16(8)25)17(12)26/h9-15,17,21-24,26H,1,5-7H2,2-4H3 2 366.20423868 CNP0260933 C20H30O6 UHFFFAOYSA LHHUTHDDJUCFLY 0.0 0 5 1001 1001_CNP0260933 0.264242526141078
0.0 InChI=1S/C20H30O6/c1-10(2)8-15(22)25-14-7-6-11(3)20(24)17-16(12(4)18(23)26-17)13(21)9-19(14,20)5/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3 2 366.20423868 CNP0266200 C20H30O6 UHFFFAOYSA YCYCGQNRCSCZAZ 0.0 0 5 1001 1001_CNP0266200 0.2727144830324332
0.0 InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3 2 366.20423868 CNP0266269 C20H30O6 UHFFFAOYSA MMFMKUFASHHEIN 0.0 0 5 1001 1001_CNP0266269 0.27325747265757794
0.0 InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)15(22)6-8-18(2,24)14(21)7-10-20(4)16(11-13)25-20/h13-14,16,21,24H,1,5-11H2,2-4H3 2 366.20423868 CNP0267032 C20H30O6 UHFFFAOYSA XKBRDBANUUJFAR 0.0 0 5 1001 1001_CNP0267032 0.2710080017735959
0.0 InChI=1S/C20H30O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h9-10,12-17,21-22H,4,6-8H2,1-3,5H3 2 366.20423868 CNP0271012 C20H30O6 UHFFFAOYSA ZYRGDDGUVWVJPL 0.0 0 5 1001 1001_CNP0271012 0.2707988577008643
0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)25-13-8-14(21)20(5)17(13)10(3)7-12-16(18(20)23)11(4)19(24)26-12/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3 2 366.20423868 CNP0271414 C20H30O6 UHFFFAOYSA PAYXKRFMXCYEDS 0.0 0 5 1001 1001_CNP0271414 0.27085666354680255
0.0 InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3 2 366.20423868 CNP0272696 C20H30O6 UHFFFAOYSA RCFUVEKOPPKTBN 0.0 0 5 1001 1001_CNP0272696 0.2725702670512237
0.0 InChI=1S/C20H30O6/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)23)9-14(18)19(15,5)24/h9,11,14-15,23-24H,7-8,10H2,1-6H3 2 366.20423868 CNP0272928 C20H30O6 UHFFFAOYSA VECYAIQTJJYURG 0.0 0 5 1001 1001_CNP0272928 0.27393570234190534
0.0 InChI=1S/C20H30O6/c1-10-7-15-17(25-15)20(4,23)6-5-11-12-8-14(16(21)19(2,3)22)26-18(12)24-9-13(10)11/h8,11,13-18,21-23H,1,5-7,9H2,2-4H3 2 366.20423868 CNP0281409 C20H30O6 UHFFFAOYSA CWQXZHGXSAZDMP 0.0 0 5 1001 1001_CNP0281409 0.2719595826132066
0.0 InChI=1S/C21H26N4O2/c1-22-21(27)19(16-8-3-2-4-9-16)25-15-7-11-18(25)20(26)24-14-12-17-10-5-6-13-23-17/h2-6,8-10,13,18-19H,7,11-12,14-15H2,1H3,(H,22,27)(H,24,26) 2 366.205576072 CNP0289793 C21H26N4O2 UHFFFAOYSA VEAYAUPBMGWAEN 0.0 0 5 1001 1001_CNP0289793 0.2897815768061924
0.0 InChI=1S/C20H30O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3 2 366.20423868 CNP0296478 C20H30O6 UHFFFAOYSA UVJNJQSZPMSYRE 0.0 0 5 1001 1001_CNP0296478 0.2722749797524066
0.0 InChI=1S/C20H30O6/c1-10(2)5-17(23)26-16-7-14(22)18-11(3)6-15-13(8-20(16,18)9-21)12(4)19(24)25-15/h10-11,13-16,18,21-22H,4-9H2,1-3H3 2 366.20423868 CNP0298008 C20H30O6 UHFFFAOYSA NEXYYLNXGUSIGP 0.0 0 5 1001 1001_CNP0298008 0.27098898510589753
0.0 InChI=1S/C20H30O6/c1-6-14(4)18(22)25-11-20(24,12-26-19(23)15(5)7-2)16-9-8-13(3)10-17(16)21/h8-10,14-15,21,24H,6-7,11-12H2,1-5H3 2 366.20423868 CNP0303143 C20H30O6 UHFFFAOYSA ZJCVZNYWABUXAX 0.0 0 5 1001 1001_CNP0303143 0.28263269827405235
0.0 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-6-3-2-4-7-16)25-13-5-8-18(25)21(27)24-15-17-9-11-23-12-10-17/h2-4,6-7,9-12,18-19H,5,8,13-15H2,1H3,(H,22,26)(H,24,27) 2 366.205576072 CNP0305166 C21H26N4O2 UHFFFAOYSA CJGRVQCRZMGDPU 0.0 0 5 1001 1001_CNP0305166 0.28802293491700903
0.0 InChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3 2 366.20423868 CNP0306804 C20H30O6 UHFFFAOYSA JVXPGZAKWVHPLQ 0.0 0 5 1001 1001_CNP0306804 0.27223444543869446
0.0 InChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3 2 366.20423868 CNP0310647 C20H30O6 UHFFFAOYSA QJUKURZOKSVYNB 0.0 0 5 1001 1001_CNP0310647 0.271665718638977
0.0 InChI=1S/C21H26N4O2/c26-21-24-10-9-23(13-17-6-5-16-3-1-2-4-20(16)22-17)14-19(24)15-25(21)18-7-11-27-12-8-18/h1-6,18-19H,7-15H2 2 366.205576072 CNP0315660 C21H26N4O2 UHFFFAOYSA UJCBHCJSKQYWHQ 0.0 0 5 1001 1001_CNP0315660 0.28321405539513583
0.0 InChI=1S/C20H30O6/c1-11-6-15(23)19(3)17(13(21)7-16(24)20(19)10-26-20)18(11,2)8-14(22)12-4-5-25-9-12/h4-5,9,11,13-17,21-24H,6-8,10H2,1-3H3 2 366.20423868 CNP0316060 C20H30O6 UHFFFAOYSA JIGNCSTXCZEUJU 0.0 0 5 1001 1001_CNP0316060 0.2706994884954095
0.0 InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3 2 366.20423868 CNP0318655 C20H30O6 UHFFFAOYSA SOLCYTMIFQPNDN 0.0 0 5 1001 1001_CNP0318655 0.2721771607235398
0.0 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 2 366.20423868 CNP0321619 C20H30O6 UHFFFAOYSA NKQVWQVQOKOKNW 0.0 0 5 1001 1001_CNP0321619 0.26405474666072604
0.0 InChI=1S/C20H30O6/c1-17-7-6-12(21)19(3,16(24)25)14(17)13(15(22)23)20-8-10(4-5-11(17)20)18(2,26)9-20/h10-14,21,26H,4-9H2,1-3H3,(H,22,23)(H,24,25) 2 366.20423868 CNP0324532 C20H30O6 UHFFFAOYSA RQSMCCOZKPTKGL 0.0 0 5 1001 1001_CNP0324532 0.2625333472475825
0.0 InChI=1S/C20H30O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h11-15,17,21-24,26H,1,3-9H2,2H3 2 366.20423868 CNP0329512 C20H30O6 UHFFFAOYSA TWFHOUXMAZZNJD 0.0 0 5 1001 1001_CNP0329512 0.26405474666072604
0.0 InChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3 2 366.20423868 CNP0342065 C20H30O6 UHFFFAOYSA XIBRAFVSCLBFNY 0.0 0 5 1001 1001_CNP0342065 0.2738201221395397
0.0 InChI=1S/C20H30O6/c1-6-7-17(25-14(2)21)13-18(26-15(3)22)10-8-16-9-11-19(23-4)20(12-16)24-5/h9,11-12,17-18H,6-8,10,13H2,1-5H3 2 366.20423868 CNP0358962 C20H30O6 UHFFFAOYSA RZUBQNIFCCXJPU 0.0 0 5 1001 1001_CNP0358962 0.2855039587337272
0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18-19,22-24H,1,3,9-11,14-16H2,(H,25,26) 2 366.20423868 CNP0362340 C20H30O6 UHFFFAOYSA SBSLZLBZGOASJL 0.0 0 5 1001 1001_CNP0362340 0.26485734460293364
0.0 InChI=1S/C20H30O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h9,11,14-17,21,24H,4,6-8,10H2,1-3,5H3 2 366.20423868 CNP0379263 C20H30O6 UHFFFAOYSA ZOEAECGCSDCUAW 0.0 0 5 1001 1001_CNP0379263 0.27241779737030797
0.0 InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26) 2 366.205576072 CNP0398639 C21H26N4O2 UHFFFAOYSA FIFAKSCFERHIKM 0.0 0 5 1001 1001_CNP0398639 0.28143718540612134
0.0 InChI=1S/C19H30N2O3S/c1-3-20(4-2)9-7-16-14-21(10-8-15(16)12-19(23)24)18(22)13-17-6-5-11-25-17/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,24) 2 366.19771382 CNP0406048 C19H30N2O3S UHFFFAOYSA JVTBMEVUFOJZKY 0.0 0 5 1001 1001_CNP0406048 0.2814871199288724
0.0 InChI=1S/C20H30O6/c1-17(2)12-10(21)7-20-8-18(3,25)9(15(20)23)5-6-11(20)19(4,26)13(12)14(22)16(17)24/h9-11,15-16,21,23-26H,5-8H2,1-4H3 2 366.20423868 CNP0424028 C20H30O6 UHFFFAOYSA CMJLLGZLKCKAQS 0.0 0 5 1001 1001_CNP0424028 0.2657605709756165
0.0 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-10-18(3,24)11-9-14-13(2)15(21)19(4)20(5,26-19)16(14)22/h12,24H,7-11H2,1-6H3 2 366.20423868 CNP0430115 C20H30O6 UHFFFAOYSA IWACMNHYSJTXMY 0.0 0 5 1001 1001_CNP0430115 0.27055669512081665
1.0 InChI=1S/C25H35NO4/c1-6-7-8-9-18-15(3)13-17-12-14(2)10-11-19(17)25(18,5)23(29)20-22(28)21(16(4)27)26-24(20)30/h6-9,13-14,16-19,21,27,29H,10-12H2,1-5H3,(H,26,30) 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;696.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;1001.0;1144.0;1044.0;1244.0;1113.0;1044.0;908.0;896.0;696.0;896.0;1291.0;1508.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]([C])([C]([C]=O)N=[C][O])[O];131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]([C])([C]1C(C(=C([C]([C])[C])[O])C(=N1)[O])=O)[O];239.1257:[C](=[C])[C][C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];241.1468:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];243.1637:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C(=[N])[O])[O];301.1402:[C](=[C])[C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];302.1437:[C](=[C])[C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C(=N[C][C]([C])[O])[O])[O];339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=C([C]=O)C(=[N])[O];341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C(=N[C])[O])[O];347.1741:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=C3C([C]N=C3[O])=O;351.1877:[C](=[C])[C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]N=C3[O])=O)[O];354.1959:[C](=[C])[C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]N=C3[O])=O)[O];355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C][C][C][C]2C1([C])C(=C3C([C]([C]([C])[O])N=C3[O])=O)[O];359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3[C][C]([C]([C])[O])N=C3[O])[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C(=N[C][C]([C])[O])[O])[O];385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C]([C])[O])N=C3[O])=O)[O];389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O] 413.2566086 CNP0355261 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C16H22NO2]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H27NO2+H]+H+;341.2373:[C22H30NO2]+H+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA ISHIUSZGAFLPLK 599.0462314155793 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 39 71 1518 1518_CNP0355261 1.0
0.985103007822708 InChI=1S/C24H35N3O3/c1-2-3-4-8-12-25-22-15-23(29)21(16-28)20(22)14-18-11-13-26-24(27-18)17-30-19-9-6-5-7-10-19/h5-7,9-11,13,20-23,25,28-29H,2-4,8,12,14-17H2,1H3 753.0;348.0;1324.0;1201.0;753.0;1244.0;753.0;1244.0;696.0;796.0;1244.0;796.0;796.0;2120.0;753.0;1573.0;865.0;2022.0;1101.0;1144.0;696.0;1529.0;1586.0;360.0;696.0;796.0;796.0;1244.0;448.0;1573.0;1673.0 2 69.0709:[C]([C])[C][C][C];71.0859:[C]([C])[C][C][C];119.0849:[C]([C][O])[C]([C][C][N])[O];131.0852:[C]1([C][O])[C][C]([C][C]1[O])[N];133.1007:[C]([C][O])[C]([C][C][N][C])[O];145.1011:[C]1([C])[C]([C][O])[C]([C][C]1[N])[O];147.117:[C]([C])[N][C][C][C]([C][C][O])[O];157.1027:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1)[O];159.1178:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1)[O];161.1332:[C]([C])[C][N][C][C][C]([C][C][O])[O];173.1331:[C]([C])[C][N][C]1[C][C]([C]([C][O])[C]1)[O];211.0964:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C])n2;215.0874:[c]([c])[c]O[C]c1n[c][c]c([C][C][C][C][O])n1;223.1345:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n[c]n1;225.1497:[C]([C])[C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c][n])[O];239.1257:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2)[O])nc([C][O])n1;241.1072:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C][C][C][O];241.1468:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C][C])n2;261.1738:[C]([C])[C][C][C][C][N][C]([C][C][O])[C][C]c1[c][c]n[c]n1;301.1402:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C][O])[C]([C])[O])n2;302.1437:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n1;307.2499:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c([c][c])n[c][C])[O];321.2415:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c2[c][c]nc([C])n2)[O];339.2232:[C]([C])[C][C][C][C][N][C]([C])[C][C]c1[c][c]nc([C]Oc2[c][c][c][c][c]2)n1;341.2373:[C]([C])[C][C][C][C][N][C]([C])[C][C]c1[c][c]nc([C]Oc2[c][c][c][c][c]2)n1;351.1877:[C]([C])[C][C][N][C]1[C][C]([C][C]1[C]c2[c][c]nc([C]Oc3[c][c][c][c][c]3)n2)[O];354.1959:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]([C]([C][O])[C][O])[C][N][C][C][C])n2;355.1806:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]3[C]([C][O])[C]([C][C]3[N][C][C])[O])n2;359.2463:[C]([C])[C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c]n[c][C]Oc2[c][c][c][c][c]2)[O];360.254:[C]([C])[C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c]n[c][C]Oc2[c][c][c][c][c]2)[O];389.2704:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c2[c][c]nc([C]Oc([c][c])[c])n2)[O] 413.26784198 CNP0005874 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;119.0849:[C5H10NO2+2H]+H+;131.0852:[C6H11NO2+H]+H+;133.1007:[C6H12NO2+2H]+H+;145.1011:[C7H13NO2+H]+H+;147.117:[C7H14NO2+2H]+H+;157.1027:[C8H15NO2]+;159.1178:[C8H15NO2+H]+H+;161.1332:[C8H16NO2+2H]+H+;173.1331:[C9H17NO2+H]+H+;211.0964:[C13H12N2O-H]+;215.0874:[C12H13N2O2-2H]+;223.1345:[C11H15N3O2+H]+H+;225.1497:[C12H21N2O2]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C15H16NO2-H]+;241.1468:[C15H15N2O+H]+H+;261.1738:[C15H24N3O-H]+;301.1402:[C17H20N2O3]+H+;302.1437:[C16H20N3O3]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA LPWDEWKTJGCAIM 590.1222443923452 69.0709_95.9;71.0859_66.6;119.0849_105.2;131.0852_99.9;133.1007_75.9;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 31 71 1518 1518_CNP0005874 0.9806223781381568
0.960551130624531 InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;696.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;1465.0;1101.0;1001.0;1201.0;1013.0;653.0;1158.0;708.0;853.0;1291.0;1465.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]([C][O])([C]=O)N([C])[C]=O;131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]1([C][O])C(C(=C([C]([C])[C])[O])C(N1[C])=O)=O;239.1257:[C](=[C])[C][C]([C])C(=C1C([C]([C][O])N([C])C1=O)=O)[O];241.1468:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];243.1637:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]([C])C([C])([C]12)C(=[C][C]=O)[O];301.1402:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C][O])[N]C1=O)=O)[O];302.1437:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C][O])[N]C1=O)=O)[O];321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C([C]([C][O])[N][C])=O)[O];339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([C][C])=O)[O];341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([N][C])=O)[O];351.1877:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C])=O)[C]=O)[O];354.1959:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C])N([C])C3=O)=O)[O];355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C][O])[N]C3=O)=O)[O];359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3[C][C]([C][O])N([C])C3=O)[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([C]([C][O])[N][C])=O)[O];385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C][O])N([C])C3=O)=O)[O];389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(=C1C([C]([C][O])N([C])C1=O)=O)[O] 413.2566086 CNP0317637 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C17H22O2+2H]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H31NO2]+;351.1877:[C23H29O3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA GQYNYOOJEMDNNZ 575.4145348825991 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0317637 0.9858251347624811
0.9537694003583496 InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27-28H,10-12,14H2,1-5H3 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;753.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1160.0;960.0;1508.0;1101.0;1001.0;1201.0;1013.0;917.0;1158.0;708.0;853.0;1291.0;1465.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]1([C][O])C(=[C]C([N]1)=O)[O];131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]1([C][O])C(=C(C([C]([C])[C])=O)C(N1[C])=O)[O];239.1257:[C](=[C])[C][C]([C])C(C1=C([C]([C][O])N([C])C1=O)[O])=O;241.1468:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=O;243.1637:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=O;261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]([C])C([C])([C]12)C([C]=[C][O])=O;301.1402:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(C1=C([C]([C][O])[N]C1=O)[O])=O;302.1437:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(C1=C([C]([C][O])[N]C1=O)[O])=O;321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C([C]=C([C]([C][O])[N][C])[O])=O;339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]=C([C][C])[O])=O;341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]C([N][C])=O)=O;351.1877:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C(=C([C])[O])[C]=O)=O;354.1959:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C])N([C])C3=O)[O])=O;355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C][O])[N]C3=O)[O])=O;359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]C3=C([C]([C][O])N([C])C3=O)[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]=C([C]([C][O])[N][C])[O])=O;385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C][O])N([C])C3=O)[O])=O;389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(C1=C([C]([C][O])N([C])C1=O)[O])=O 413.2566086 CNP0302295 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H5NO3+H]+H+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C17H22O2+2H]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H30NO2]+H+;351.1877:[C23H29O3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA VDWRDDZQVFDHGJ 571.3519649241662 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0302295 0.9790031715288177
0.94054027155088 InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3 796.0;348.0;1469.0;796.0;348.0;448.0;796.0;2181.0;2385.0;1056.0;1573.0;808.0;753.0;448.0;696.0;796.0;853.0;1469.0;853.0;753.0;1244.0 2 69.0709:[C]([C])[C][C][C];71.0859:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C][C][C];97.1019:[C]([C])[C][C][C][C][C];123.0798:[C]([C])[C][C]([C]=[C][c][c])[O];171.0082:[c]1[c]c2C([C]=C(C(c2nn1)=O)[N])=O;215.0532:[C](=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[C][O];215.0874:[C]([C])[C][C][C]([C]=[C]c1[c]c([C]=O)[c]nn1)[O];301.1402:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];302.1437:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];307.2499:[C]([C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)[n])[O])[C][C][C][C]([C])[C];321.2415:[C]([C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)n[n])[O])[C][C][C][C]([C])[C];341.2373:[C]([C][C][C][C][C][C][C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[C][C][C][C]([C])[C];351.1877:[C]([C][C][C][C][C][C][C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[C][C][C];354.1959:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N])=O)[O])[C][C][C];355.1806:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O])[C][C];359.2463:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O])[C][C][C][C]([C])[C];360.254:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O])[C][C][C][C]([C])[C];361.2786:[C]([C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=[C][N][C])=O)[n])[O])[C][C][C][C]([C])[C];365.1828:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O])[C][C][C][C][C];389.2704:[C]([C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=C([C]=O)[N][C])=O)[n])[O])[C][C][C][C]([C])[C] 413.26784198 CNP0140413 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;83.0856:[C6H12-H]+;97.1019:[C7H14-H]+;123.0798:[C8H11O]+;171.0082:[C8H3N3O2-2H]+;215.0532:[C11H5N2O3+H]+H+;215.0874:[C12H13N2O2-2H]+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30N2O2+2H]+H+;341.2373:[C21H28N2O2]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;361.2786:[C22H35N2O2+H]+H+;365.1828:[C22H27N2O3-2H]+;389.2704:[C23H35N2O3+H]+H+ UHFFFAOYSA HHOLQDXTONXHBU 563.4271051671402 69.0709_95.9;71.0859_66.6;83.0856_55.9;97.1019_109.2;123.0798_55.9;171.0082_70.6;215.0532_61.3;215.0874_55.9;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;365.1828_69.3;389.2704_226.4 21 71 1518 1518_CNP0140413 0.9518828055473987
0.9294166131233684 InChI=1S/C24H35N3O3/c1-5-25-23(30)27-11-9-17(13-22(28)29)18(15-27)12-21-20-14-19(24(2,3)4)7-6-16(20)8-10-26-21/h6-7,14,17-18H,5,8-13,15H2,1-4H3,(H,25,30)(H,28,29) 1224.0;1324.0;1324.0;1324.0;1224.0;1572.0;1224.0;1324.0;1101.0;1324.0;1224.0;1144.0;1920.0;696.0;796.0;696.0;1877.0;796.0;696.0;753.0;753.0;653.0;1266.0;796.0;2020.0;1521.0;1144.0;1144.0;961.0;1101.0;1061.0;1672.0;1629.0;1529.0;653.0;305.0;1061.0;448.0;1466.0;2037.0 2 69.0709:C([C])([C])([C])[c];71.0859:C([C])([C])([C])[c];81.0689:[c]([c])C([C])([C])[C];83.0856:[c]([c])C([C])([C])[C];93.0698:[c]([c])c([c])[C]([C])[C];95.085:c([c])([c])C([C])([C])[C];97.1019:c([c])([c])C([C])([C])[C];105.0695:[c]1[c]c([C][C])[c][c][c]1;107.0858:[c]([c])c([c])C([C])([C])[C];109.1004:[c]([c])c([c])C([C])([C])[C];119.0849:[c]1[c][c][c][c]c1[C]([C])[C];121.1012:[c]([c][c][C])[c]C([C])([C])[C];129.0533:[c]1[c]c2[C][C]N=[C]c2[c][c]1;131.0852:[c]1[c][c][c][c]c1C([C])([C])[C];133.1007:[c]1[c][c][c][c]c1C([C])([C])[C];135.1163:[c]([c][c][C][C])[c]C([C])([C])[C];145.1011:[c]1[c]c([C])[c][c]c1C([C])([C])[C];147.117:[c]1[c]c([C])[c][c]c1C([C])([C])[C];157.1027:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;159.1178:[c]1[c]c([C][C])[c][c]c1C([C])([C])[C];161.1332:[c]1[c]c([C][C])[c][c]c1C([C])([C])[C];173.1331:[c]1[c]c([C][C])c([c]c1C([C])([C])[C])[C];211.0964:[C]1[C][C]([C]C(=O)[O])[C]([C])[C]N1C(=N[C])[O];215.0874:[c][c]c1[C][C]N=C([C][C][C][C]C(=O)[O])c1[c];223.1345:[C]([C])N=C(N1[C][C][C]([C][C]=O)[C]([C][C])[C]1)[O];225.1497:[c]1[c]c2[C][C]N=C([C][C][C])c2[c]c1C([C])([C])[C];227.0909:[c]1[c]c2[C][C]N=C([C][C][C][C]C(=O)[O])c2[c][c]1;239.1257:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C][C])[C]1)[O];241.1072:[c]1[c]c2[C][C]N=C([C][C]([C])[C][C]C(=O)[O])c2[c][c]1;241.1468:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C][C])[C]1)[O];261.1738:[C]([C])N=C(N1[C][C][C][C]([C]C=2[c]c([c])[C][C]N2)[C]1)[O];301.1402:[C]1[C]c([c])c([c])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(=[N])[O])=N1;302.1437:[C]1[C]c([c])c([c])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(=[N])[O])=N1;339.2232:[c]1[c]c2[C][C]N=C([C][C]3[C]N([C][C][C]3[C])C(=[N])[O])c2[c]c1C([C])([C])[C];341.2373:[c]1[c]c2[C][C]N=C([C][C]3[C][N][C][C][C]3[C]C(=O)[O])c2[c]c1C([C])([C])[C];354.1959:[c]1[c]c2[C][C]N=C([C][C]3[C]N([C][C][C]3[C]C(=O)[O])[C][O])c2[c]c1[C]([C])[C];355.1806:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C]C=2c3[c][c][c][c]c3[C][C]N2)[C]1)[O];359.2463:[c]1[c]c([C])c([c]c1C([C])([C])[C])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])[C][O])=[N];360.254:[C]1[C][c]c([c]c([c])C([C])([C])[C])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])[C][O])=N1;389.2704:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C]C=2c([c][c]C([C])([C])[C])[c][C][C]N2)[C]1)[O] 413.26784198 CNP0294019 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H11]+;97.1019:[C7H11+H]+H+;105.0695:[C8H7+H]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H9+H]+H+;121.1012:[C9H13]+;129.0533:[C9H7N]+;131.0852:[C10H12-H]+;133.1007:[C10H12]+H+;135.1163:[C10H15]+;145.1011:[C11H14-H]+;147.117:[C11H14]+H+;157.1027:[C8H13NO2+H]+H+;159.1178:[C12H16-H]+;161.1332:[C12H16]+H+;173.1331:[C13H16]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H16N2O2+2H]+H+;225.1497:[C16H20N-H]+;227.0909:[C14H14NO2-H]+;239.1257:[C12H19N2O3]+;241.1072:[C15H16NO2-H]+;241.1468:[C12H19N2O3+H]+H+;261.1738:[C15H21N3O+H]+H+;301.1402:[C16H20N3O3-H]+;302.1437:[C16H20N3O3]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N2O2]+;354.1959:[C21H27N2O3-H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H28N2O3+2H]+H+;360.254:[C21H29N2O3+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA WRGFGCAOSZEPBD 556.7635195065852 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 40 71 1518 1518_CNP0294019 0.9512855271539512
0.9034993419498232 InChI=1S/C24H35N3O3/c1-4-17(2)11-9-7-5-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3 796.0;348.0;1469.0;796.0;348.0;448.0;796.0;2181.0;2385.0;1056.0;1573.0;653.0;448.0;696.0;796.0;853.0;1469.0;853.0;753.0;1244.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];97.1019:[C]([C])[C][C][C]([C])[C];123.0798:[C]([C])[C][C]([C]=[C][c][c])[O];171.0082:[c]1[c]c2C([C]=C(C(c2nn1)=O)[N])=O;215.0532:[C](=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[C][O];215.0874:[C]([C])[C][C][C]([C]=[C]c1[c]c([C]=O)[c]nn1)[O];301.1402:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];302.1437:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];307.2499:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)[n])[O];321.2415:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)n[n])[O];341.2373:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C]=[C]c1[c]c([C]=O)c([C]=O)nn1;354.1959:[C]([C][C][C][C][C][C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O];355.1806:[C]([C][C][C][C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];359.2463:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O];360.254:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O];361.2786:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=[C][N][C])=O)[n])[O];365.1828:[C]([C][C][C][C][C]([C])[C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O];389.2704:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=C([C]=O)[N][C])=O)[n])[O] 413.26784198 CNP0239162 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;83.0856:[C6H12-H]+;97.1019:[C7H14-H]+;123.0798:[C8H11O]+;171.0082:[C8H3N3O2-2H]+;215.0532:[C11H5N2O3+H]+H+;215.0874:[C12H13N2O2-2H]+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30N2O2+2H]+H+;341.2373:[C21H28N2O2]+H+;354.1959:[C21H25N2O3]+H+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;361.2786:[C22H35N2O2+H]+H+;365.1828:[C22H27N2O3-2H]+;389.2704:[C23H35N2O3+H]+H+ UHFFFAOYSA WTRVVOIWIXMDPH 541.2378758814974 69.0709_95.9;71.0859_66.6;83.0856_55.9;97.1019_109.2;123.0798_55.9;171.0082_70.6;215.0532_61.3;215.0874_55.9;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;365.1828_69.3;389.2704_226.4 20 71 1518 1518_CNP0239162 0.9341512914132448
0.8960530058603166 InChI=1S/C24H35N3O3/c1-30-15-14-26(17-19-8-7-13-25-12-6-5-11-22(19)25)24(29)20-16-23(28)27(18-20)21-9-3-2-4-10-21/h2-4,9-10,19-20,22H,5-8,11-18H2,1H3 958.0;1324.0;1058.0;1639.0;1158.0;1158.0;1001.0;1201.0;1201.0;1001.0;753.0;1201.0;1001.0;865.0;1001.0;908.0;1101.0;796.0;1353.0;1048.0;1013.0;1001.0;1213.0;1213.0;1113.0;1213.0;1549.0;1977.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c([c]1)N([C])[C][C];131.0852:[C]([C][N]C([C][C])=O)O[C];145.1011:[C]([C][N]C([C]([C])[C])=O)O[C];157.1027:[C]([C]N([C])C([C]([C])[C])=O)O[C];159.1178:[C]([C]N([C])C([C]([C])[C])=O)O[C];173.1331:[C]([C][C])[C][C]N([C][C]O[C])[C]=O;211.0964:[C]([C]N([C][C])C([C]1[C]C([N][C]1)=O)=O)O[C];215.0874:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C([N][C])=O;223.1345:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])[C]=O;225.1497:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])[C]=O;227.0909:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C([N][C][C])=O;239.1257:[C]([C])[C][C]N([C][C]O[C])C([C]1[C]C([N][C]1)=O)=O;241.1072:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C])[C])=O;241.1468:[C]([C])[C][C]N([C][C]O[C])C([C]1[C]C([N][C]1)=O)=O;301.1402:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C]O[C])[C][C][C])=O;307.2499:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C][C])[C])=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][N][C]3)=O;339.2232:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;341.2373:[c]1[c][c][c]c([c]1)[N][C][C]([C])C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;351.1877:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C])[C][C]3[C][C][C][N][C]3[C][C])=O;354.1959:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C][O])[C][C]3[C][C][C][N][C]3[C])=O;355.1806:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C][O])[C][C]3[C][C][C][N][C]3[C])=O;359.2463:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C][O])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;360.254:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2[C])=O;361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C])[C][N]c([c][c])[c])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C]C(N([C]3)c([c][c])[c])=O)=O 413.26784198000007 CNP0143907 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H9N-2H]+;131.0852:[C6H10NO2+2H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;211.0964:[C10H15N2O3]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H19N2O3]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C12H19N2O3+H]+H+;301.1402:[C17H22N2O3-H]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA GYPZCSZYZUCJAX 536.7771763092246 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;301.1402_999.0;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 28 71 1518 1518_CNP0143907 0.9283255901422944
0.8942863902255461 InChI=1S/C24H35N3O3/c1-24(2,3)10-12-25-21-14-22(29)20(15-28)19(21)13-17-9-11-26-23(27-17)16-30-18-7-5-4-6-8-18/h4-9,11,19-22,25,28-29H,10,12-16H2,1-3H3 753.0;348.0;1324.0;1201.0;753.0;1244.0;753.0;1244.0;696.0;796.0;796.0;796.0;2120.0;753.0;1674.0;865.0;2022.0;1101.0;1144.0;696.0;1529.0;1586.0;360.0;696.0;796.0;448.0;1573.0;1673.0 2 69.0709:[C][C][C]([C])[C];71.0859:C([C])([C])([C])[C];119.0849:[C]([C][O])[C]([C][C][N])[O];131.0852:[C]1([C][O])[C][C]([C][C]1[O])[N];133.1007:[C]([C][O])[C]([C][C][N][C])[O];145.1011:[C]1([C])[C]([C][O])[C]([C][C]1[N])[O];147.117:[C]([C])[N][C][C][C]([C][C][O])[O];157.1027:[C]1([C])[C]([C][O])[C]([C][C]1[N][C])[O];159.1178:[C]1([C])[C]([C][O])[C]([C][C]1[N][C])[O];173.1331:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1[C])[O];211.0964:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C])n2;215.0874:[c]([c])[c]O[C]c1n[c][c]c([C][C][C][C][O])n1;223.1345:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n[c]n1;225.1497:[c]([c]c([C][C]1[C]([C][O])[C]([C][C]1[N][C])[O])[n])[n];239.1257:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2)[O])nc([C][O])n1;241.1072:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C][C][C][O];241.1468:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C][C])n2;261.1738:[c]1[c]c([C][C][C]([C][C][O])[N][C][C]C([C])([C])[C])n[c]n1;301.1402:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C][O])[C]([C])[O])n2;302.1437:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n1;307.2499:[c][c]c([C][C]1[C]([C][O])[C]([C][C]1[N][C][C]C([C])([C])[C])[O])n[c][C];321.2415:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N][C][C]C([C])([C])[C])[O])nc([C])n1;339.2232:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C])[N][C][C]C([C])([C])[C])n2;341.2373:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C])[N][C][C]C([C])([C])[C])n2;355.1806:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]3[C]([C][O])[C]([C][C]3[N][C][C])[O])n2;359.2463:[c]1[c][c][c]c([c]1)O[C][c]n[c][C][C]2[C]([C][O])[C]([C][C]2[N][C][C][C]([C])[C])[O];360.254:[c]1[c][c][c]c([c]1)O[C][c]n[c][C][C]2[C]([C][O])[C]([C][C]2[N][C][C][C]([C])[C])[O];389.2704:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N][C][C]C([C])([C])[C])[O])n1 413.26784198 CNP0079594 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;119.0849:[C5H10NO2+2H]+H+;131.0852:[C6H11NO2+H]+H+;133.1007:[C6H12NO2+2H]+H+;145.1011:[C7H13NO2+H]+H+;147.117:[C7H14NO2+2H]+H+;157.1027:[C8H15NO2]+;159.1178:[C8H15NO2+H]+H+;173.1331:[C9H17NO2+H]+H+;211.0964:[C13H12N2O-H]+;215.0874:[C12H13N2O2-2H]+;223.1345:[C11H15N3O2+H]+H+;225.1497:[C11H17N3O2+H]+H+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C15H16NO2-H]+;241.1468:[C15H15N2O+H]+H+;261.1738:[C15H24N3O-H]+;301.1402:[C17H20N2O3]+H+;302.1437:[C16H20N3O3]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA JNQMGNUNFNWSLT 535.7188918708556 69.0709_95.9;71.0859_66.6;119.0849_105.2;131.0852_99.9;133.1007_75.9;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 28 71 1518 1518_CNP0079594 0.9371484114779306
0.8560671472089117 InChI=1S/C24H35N3O3/c1-30-15-7-14-26(17-20-9-6-13-25-12-5-4-11-22(20)25)23(28)18-27-16-19-8-2-3-10-21(19)24(27)29/h2-3,8,10,20,22H,4-7,9,11-18H2,1H3 958.0;1324.0;1058.0;1553.0;1191.0;710.0;753.0;958.0;1058.0;1101.0;1449.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1170.0;796.0;1439.0;1091.0;1001.0;1213.0;1213.0;1113.0;1449.0;1549.0;1877.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];105.0695:[c]1[c][c]c([C])c([c]1)[C];129.0533:[c]1[c][c]c2[C]N([C])[C]c2[c]1;131.0852:[C]([C][C]O[C])[N]C([C])=O;145.1011:[C]([C][C]O[C])N([C])C([C])=O;157.1027:[C]([C][C]O[C])N([C])C([C][N])=O;159.1178:[C]([C][C]O[C])N([C])C([C][N])=O;173.1331:[C]([C][C]O[C])N([C])C([C][N][C])=O;211.0964:[C]([C][C]O[C])N([C][C][C])C([C][N][C]=O)=O;215.0874:[c]1[c][c]c2[C]N([C]C([N][C][C])=O)C(c2[c]1)=O;223.1345:[C]1[C][C][N][C][C]1[C]N([C][C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C][C]1[C]N([C][C][C]O[C])C([C])=O;227.0909:[c]1[c][c]c2[C]N([C]C([N][C][C][C])=O)C(c2[c]1)=O;239.1257:[C]([C][C]O[C])N([C])C([C]N1[C]c([c])[c]C1=O)=O;241.1072:[c]1[c][c]c2[C]N([C]C(N([C][C][C])[C])=O)C(c2[c]1)=O;261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C])C([C][N])=O;301.1402:[c]1[c][c]c2[C]N([C]C(N([C][C][C]O[C])[C][C][C])=O)C(c2[c]1)=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C]O[C])[C][C]N([C])[C]=O;339.2232:[c]1[c][c]c2[C]N([C][C]N([C])[C][C]3[C][C][C]N4[C][C][C][C][C]34)C(c2[c]1)=O;341.2373:[c]1[c][c]c([C][N][C]C(N([C][C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c2[C]N([C]C(N([C][C][C])[C][C]3[C][C][C][N][C]3[C][C])=O)C(c2[c]1)=O;354.1959:[c]1[c][c]c2[C]N([C]C(N([C][C][C][O])[C][C]3[C][C][C][N][C]3[C])=O)C(c2[c]1)=O;355.1806:[c]1[c][c]c2[C]N([C]C(N([C][C][C][O])[C][C]3[C][C][C][N][C]3[C])=O)C(c2[c]1)=O;359.2463:[c]1[c][c]c([C][N][C]C(N([C][C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;360.254:[c]1[c][c]c([C][N][C]C(N([C][C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;361.2786:[c][c][c][c][C][N][C]C(N([C][C][C]O[C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C]O[C])C([C]N3[C][c]c([c][c])C3=O)=O 413.26784198000007 CNP0229513 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;105.0695:[C8H6+2H]+H+;129.0533:[C9H8N-H]+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H13NO2+H]+H+;157.1027:[C7H13N2O2]+;159.1178:[C7H13N2O2+H]+H+;173.1331:[C8H15N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H31N3O2]+;339.2232:[C21H28N3O]+H+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H34N3O2]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA KBJJUMVTEAILRL 512.8237983741845 69.0709_95.9;71.0859_66.6;105.0695_101.2;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 28 71 1518 1518_CNP0229513 0.912787189547332
0.8559381838245952 InChI=1S/C24H35N3O3/c1-18(27-17-19-8-3-4-10-21(19)24(27)29)23(28)26(14-15-30-2)16-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,18,20,22H,5-7,9,11-17H2,1-2H3 958.0;1324.0;1058.0;1553.0;710.0;753.0;958.0;1058.0;1101.0;1449.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1170.0;796.0;1439.0;1048.0;1001.0;896.0;1201.0;1101.0;1449.0;1549.0;1877.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];105.0695:[c]1[c][c]c([C])c([c]1)[C];131.0852:[C]([C][N]C([C][C])=O)O[C];145.1011:[C]([C]N([C])C([C][C])=O)O[C];157.1027:[C]([C]N([C])C([C]([C])[N])=O)O[C];159.1178:[C]([C]N([C])C([C]([C])[N])=O)O[C];173.1331:[C]([C]N([C])C([C]([C])[N][C])=O)O[C];211.0964:[C]([C]N([C][C][C])C([C]([C])[N][C]=O)=O)O[C];215.0874:[c]1[c][c]c2[C]N([C]([C])C([N][C])=O)C(c2[c]1)=O;223.1345:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C][C])=O;225.1497:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C][C])=O;227.0909:[c]1[c][c]c2[C]N([C]([C])C([N][C][C])=O)C(c2[c]1)=O;239.1257:[C]([C]N([C])C([C]([C])N1[C]c([c])[c]C1=O)=O)O[C];241.1072:[c]1[c][c]c2[C]N([C]([C])C(N([C][C])[C])=O)C(c2[c]1)=O;261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C])C([C]([C])[N])=O;301.1402:[c]1[c][c]c2[C]N([C]([C])C(N([C][C]O[C])[C][C][C])=O)C(c2[c]1)=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C][C]([C])N([C])[C]=O;339.2232:[c]1[c][c]c2[C]N([C]([C])[C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)C(c2[c]1)=O;341.2373:[c]1[c][c]c([C][N][C]([C])C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c2[C]N([C]C(N([C])[C][C]3[C][C][C]N4[C][C][C][C][C]34)=O)C(c2[c]1)=O;354.1959:[c]1[c][c]c2[C]N([C]C(N([C][C]O[C])[C][C][C]3[C][C][C][C][N]3)=O)C(c2[c]1)=O;355.1806:[c]1[c][c]c2[C]N([C]C(N([C][C]O[C])[C][C][C]3[C][C][C][C][N]3)=O)C(c2[c]1)=O;359.2463:[c]1[c][c]c([C][N][C]([C])C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;360.254:[c]1[c][c]c([C][N][C]([C])C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;361.2786:[c][c][c][c][C][N][C]([C])C(N([C][C]O[C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C])N3[C][c]c([c][c])C3=O)=O 413.26784198000007 CNP0345859 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;105.0695:[C8H6+2H]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H13NO2+H]+H+;157.1027:[C7H13N2O2]+;159.1178:[C7H13N2O2+H]+H+;173.1331:[C8H15N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H31N3O2]+;339.2232:[C21H28N3O]+H+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H34N3O2]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA NWHXADSMJPJTPT 512.7465433448191 69.0709_95.9;71.0859_66.6;105.0695_101.2;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 27 71 1518 1518_CNP0345859 0.9122952388163164
0.8432532851671606 InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3 796.0;1324.0;696.0;1392.0;1404.0;1408.0;1308.0;1404.0;1244.0;1044.0;960.0;1244.0;796.0;1529.0;1504.0;796.0;1256.0;1056.0;1244.0;808.0;1256.0;1268.0;448.0;1492.0;1392.0;1584.0;1404.0;920.0;1256.0;1056.0;1144.0;1324.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[C]([C])([C])[C]=[C][C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C]1[C][C][C]([C])[C][C]1;95.085:[C]1[C][C][C]([C])[C][C]1;97.1019:[C][C][C][C]([C])[C][C];105.0695:[C]1[C][C][C]([C])C(=[C])[C]1;107.0858:[C]1[C][C][C]([C])C(=[C])[C]1;109.1004:[C]1[C][C][C]([C])[C][C]1[C];119.0849:[C]1[C][C]C([C])([C])C(=[C])[C]1;121.1012:[C]1[C][C][C]([C])C(=[C])[C]1[C];123.0798:[c][c]c([C][C])[c][c]O[C];133.1007:[C]([C])C1=[C][C][C][C]C1([C])[C];135.1163:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];145.1011:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;147.117:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;157.1027:[C]([C])[N][C][C]1[C][C]([C])OC1=O;161.1332:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1[C];173.1331:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C];239.1257:[c]1[c]c([C][C][N][C][C]C(=O)[O])[c]c(c1[O])O[C];261.1738:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C])C(=O)O3;301.1402:[c]1[c]c([C][C][N][C][C]2[C]([C]=[C])[C]OC2=O)[c]c(c1O[C])O[C];302.1437:[c]1[c]c([C][C][N][C][C]2[C]([C]=[C])[C]OC2=O)[c]c(c1O[C])O[C];339.2232:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c([c][c])[c][c])C(=O)O3;341.2373:[c]1[c]c([C][C][N][C][C][C]2[C]=C([C][C])C([C])([C])[C][C]2)[c]c(c1O[C])O[C];347.1741:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c4[c][c][c][c][c]4)C(=O)O3;351.1877:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c([c]1)O[C];354.1959:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c([c]1)O[C];355.1806:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C])[C]([C])[C][C]3OC2=O)[c]c(c1O[C])O[C];359.2463:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c([c])[c][c]O[C])C(=O)O3;360.254:[c]1[c]c([C][C][N][C][C][C]2[C]=C([C][C])C([C])([C])[C][C]2[O])[c]c(c1O[C])O[C];385.2102:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c(c1O[C])O[C];389.2704:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C][c][c]c([c]O[C])O[C])C(=O)O3 413.2566086 CNP0225955 C25H35NO4 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H13-2H]+;121.1012:[C9H14-H]+;123.0798:[C8H10O]+H+;133.1007:[C10H14-H]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;157.1027:[C8H12NO2+2H]+H+;161.1332:[C12H18-H]+;173.1331:[C13H19-2H]+;239.1257:[C12H14NO4+2H]+H+;261.1738:[C16H24NO2-H]+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;339.2232:[C22H28NO2]+H+;341.2373:[C22H31NO2]+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA OGMOAZOYJFBAAJ 505.1477026081944 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;157.1027_70.6;161.1332_173.2;173.1331_61.3;239.1257_199.8;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 34 71 1518 1518_CNP0225955 0.9371281464832341
0.8405003599374345 InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3 348.0;448.0;1572.0;796.0;348.0;1160.0;796.0;696.0;796.0;696.0;796.0;796.0;796.0;1291.0;1168.0;1772.0;1572.0;958.0;712.0;2120.0;1330.0;1473.0;1170.0;970.0;1013.0;753.0;1572.0;1672.0;653.0 2 69.0709:[C]([C])=C([C])[C];71.0859:[C]([C])=C([C])[C];81.0689:[C]([C])C([C])=[C][C];83.0856:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.085:[C]([C])C([C])=[C][C][C];97.1019:[C]([C])C([C])=[C][C][C];107.0858:[C]([C][C]C([C])=[C])=[C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];121.1012:[C]([C][C]C([C])=[C][C])=[C][C];123.0798:[C]([C])C([C])=[C][C][C][C]=O;135.1163:[C]([C][C]C([C])=[C][C][C])=[C][C];161.1332:[C]([C][C]C([C])=[C][C][C][C])=C([C])[C];215.0874:[C]1[C]c2[c][c][c]c(c2[C]([C][C]=O)N1[C])O[C];243.1637:[C]([C])C([C])=[C][C][C]C([C][C]1[c]c([C][C]N1[C])[c])=O;261.1738:[C]([C][C]C([C][C]1c([c][C][C]N1[C])[c]O[C])=O)=C([C])[C];301.1402:[C]([C][C]C([C][C]c1c([C][C])[c]c2c(c1O[C])O[C]O2)=O)=[C][C];302.1437:[C][C][C]C([C][C]1c2c([C][C]N1[C])[c]c3c(c2O[C])O[C]O3)=O;307.2499:[C]([C][C]C([C])=[C][C][C]C([C][C]([c][c]O[C])N([C])[C])=O)=C([C])[C];339.2232:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c][c][c]c1O[C])=O)=C([C])[C];341.2373:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c][c][c]c1O[C])[N][C])=O)=C([C])[C];349.1727:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O)=C([C])[C];351.1877:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O)=C([C])[C];354.1959:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c]c2c([c]1)O[C]O2)[N][C])=O)=C([C])[C];355.1806:[C]([C][C]C([C])=[C][C][C]C([C][C]c1[c][c]c2c(c1O[C])O[C]O2)=O)=C([C])[C];359.2463:[C]([C][C]C([C])=[C][C][C]C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O)=C([C])[C];360.254:[C]([C][C]C([C])=[C][C][C]C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O)=C([C])[C];385.2102:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C])=O)=C([C])[C];389.2704:[C]([C][C]C([C])=[C][C][C]C([C][C]([c]c(c1[c]O[C]O1)O[C])N([C])[C][C])=O)=C([C])[C] 413.2566086 CNP0367358 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;93.0698:[C7H11-2H]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;121.1012:[C9H14-H]+;123.0798:[C8H12O-H]+;135.1163:[C10H16-H]+;161.1332:[C12H19-2H]+;215.0874:[C13H14NO2-H]+;243.1637:[C16H23NO-2H]+;261.1738:[C16H23NO2]+;301.1402:[C18H21O4]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H27NO3]+H+;355.1806:[C22H28O4-H]+;359.2463:[C22H32NO3]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA LSLGUUOXZXVOPO 503.4985731239581 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;161.1332_173.2;215.0874_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 29 71 1518 1518_CNP0367358 0.9333012465679356
0.8311741974794388 InChI=1S/C24H35N3O3/c1-29-16-15-27(17-19-7-6-13-25-12-4-3-8-21(19)25)24(28)18-26-14-11-20-22(26)9-5-10-23(20)30-2/h5,9-11,14,19,21H,3-4,6-8,12-13,15-18H2,1-2H3 958.0;1324.0;1058.0;708.0;753.0;1201.0;1001.0;1201.0;1201.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1673.0;796.0;2284.0;908.0;1248.0;908.0;1213.0;1113.0;1324.0;1506.0;2167.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c2[c][c]n([C])c12;131.0852:[C]([C]N([C])C([C])=O)O[C];145.1011:[C]([C]N([C][C])C([C])=O)O[C];157.1027:[C]([C]N([C][C][C])C([C])=O)O[C];159.1178:[C]([C]N([C][C][C])C([C])=O)O[C];173.1331:[C]([C])[C][C]N([C][C]O[C])C([C])=O;215.0874:[c]1[c][c]c(c2[c][c]n([C]C([N][C])=O)c12)O[C];223.1345:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;227.0909:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)O[C];239.1257:[c]1[c]c([c]n1[C]C(N([C][C]O[C])[C])=O)[c]O[C];241.1072:[c]1[c][c]c(c2[c][c]n([C]C(N([C][C])[C])=O)c12)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n[c][c])=O;301.1402:[c]1[c][c]c(c2[c][c]n([C]C(N([C][C]O[C])[C][C][C])=O)c12)O[C];321.2415:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]O[C])C([C]n([c])[c][c])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4c3[c][c][c][c]4)=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]n3[c][c]c4c3[c][c][c]c4O[C];351.1877:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4c3[c][c][c]c4[O])=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3c2[c][c][c]c3O[C])=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3c2[c][c][c]c3O[C])=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c][c]c3[c][c])=O;360.254:[C]([C][C])[C]([C]N([C][C]O[C])C([C]n1[c][c]c2c1[c][c][c]c2O[C])=O)[C][C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C][C]n3[c][c]c([c]3)[c]O[C];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c(c3[c])[c]O[C])=O 413.26784198 CNP0319324 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H6N]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H24N3O-H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H29N3O2+H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H28N3O+2H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA VNKJYWAHPZPDPP 497.9117706499263 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 26 71 1518 1518_CNP0319324 0.8996690126114524
0.823801996048925 InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3 348.0;448.0;1572.0;796.0;696.0;796.0;696.0;1160.0;960.0;796.0;796.0;1291.0;1168.0;1772.0;1572.0;896.0;796.0;2120.0;1330.0;1473.0;1170.0;970.0;1013.0;753.0;1572.0;1672.0;653.0 2 69.0709:[C][C]=C([C])[C];71.0859:[C][C]=C([C])[C];81.0689:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];95.085:[C]([C]=C([C])[C])[C][C];97.1019:[C]([C]=C([C])[C])[C][C];107.0858:[C]([C])[C][C][C]=C([C])[C];109.1004:[C]([C])[C][C][C]=C([C])[C];123.0798:[C]([C]=C([C])[C])[C]([C])[C]=O;135.1163:[C]([C]=[C][C])[C][C][C]=C([C])[C];161.1332:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])[C];215.0874:[C]1[C]c2[c][c][c]c(c2[C]([C][C]=O)N1[C])O[C];243.1637:[C]([C]=C([C])[C])[C]([C])C([C][C]1[c]c([C][C]N1[C])[c])=O;261.1738:[C]([C]=C([C])[C])[C]C([C][C]1c([c][C][C]N1[C])[c]O[C])=O;301.1402:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C])=O)N1[C])O[C])O[C]O3;302.1437:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C])=O)N1[C])O[C])O[C]O3;307.2499:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]([c][c]O[C])N([C])[C])=O;339.2232:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c][c][c]c1O[C])=O;341.2373:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c][c][c]c1O[C])[N][C])=O;349.1727:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O;351.1877:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O;354.1959:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c]c2c([c]1)O[C]O2)[N][C])=O;355.1806:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1[c][c]c2c(c1O[C])O[C]O2)=O;359.2463:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O;360.254:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O;385.2102:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C])=O;389.2704:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]([c]c(c1[c]O[C]O1)O[C])N([C])[C][C])=O 413.2566086 CNP0227271 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;123.0798:[C8H12O-H]+;135.1163:[C10H16-H]+;161.1332:[C12H19-2H]+;215.0874:[C13H14NO2-H]+;243.1637:[C16H23NO-2H]+;261.1738:[C16H23NO2]+;301.1402:[C17H21NO4-2H]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H27NO3]+H+;355.1806:[C22H28O4-H]+;359.2463:[C22H32NO3]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA IRNPTFWPDQAYHG 493.4954811657405 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;123.0798_55.9;135.1163_126.5;161.1332_173.2;215.0874_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 27 71 1518 1518_CNP0227271 0.9260571003923896
0.8156016221300959 InChI=1S/C24H35N3O3/c1-30-22-10-3-2-7-18(22)11-14-27-17-20(15-23(27)28)24(29)25-16-19-8-6-13-26-12-5-4-9-21(19)26/h2-3,7,10,19-21H,4-6,8-9,11-17H2,1H3,(H,25,29) 958.0;1324.0;1058.0;1629.0;1529.0;1729.0;765.0;448.0;1213.0;853.0;1629.0;973.0;958.0;1101.0;865.0;1772.0;865.0;665.0;796.0;1013.0;1113.0;1213.0;1213.0;1113.0;1213.0;1549.0;1977.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[c][c][c][c][C][C];93.0698:[c]([c][c][c][C][C])[c];95.085:[c]([c][c][c][C][C])[c];105.0695:[c]1[c][c]c([C][C])[c][c]1;123.0798:[c]1[c][c]c([C])c([c]1)O[C];129.0533:[c]1[c][c]c([C][C][N][C])[c][c]1;157.1027:[C]([C])N1[C][C]([C]C1=O)C(=[N])[O];211.0964:[C]([C][c][c]O[C])N1[C][C]([C]C1=O)C(=[N])[O];215.0874:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)[C][O])[c][c]1;223.1345:[C]1[C][C][N][C][C]1[C]N=C([C]2[C]C([N][C]2)=O)[O];225.1497:[C]([C][C])[C][C]N=C([C]1[C]C(N([C][C])[C]1)=O)[O];227.0909:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=[N])[O])[c][c]1;239.1257:[C]([C]c([c])[c]O[C])N1[C][C]([C]C1=O)C(=N[C])[O];241.1072:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)[C]=[N])c([c]1)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]3[C]C([N][C]3)=O;301.1402:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C][C])[O])c([c]1)O[C];339.2232:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[c][c]1;341.2373:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[c][c]1;351.1877:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C][C])[O])[c][c]1;354.1959:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C])[O])c([c]1)[O];355.1806:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C])[O])c([c]1)[O];359.2463:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])c([c]1)[O];360.254:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O])c([c]1)O[C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]([C])[C][N][C][C][c]c([c][c])O[C])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]3[C]C(N([C][C][c]c([c][c])O[C])[C]3)=O)[O] 413.26784198 CNP0320125 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H7+H]+H+;93.0698:[C7H8]+H+;95.085:[C7H8+2H]+H+;105.0695:[C8H7+H]+H+;123.0798:[C8H9O+H]+H+;129.0533:[C9H9N-2H]+;157.1027:[C7H10N2O2+2H]+H+;211.0964:[C10H13N2O3+H]+H+;215.0874:[C13H12NO2]+H+;223.1345:[C11H16N3O2]+H+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H22N3O]+H+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA PBRRZFJFLCPANT 488.5830780734673 69.0709_95.9;71.0859_66.6;81.0689_129.2;93.0698_159.8;95.085_173.2;105.0695_101.2;123.0798_55.9;129.0533_75.9;157.1027_70.6;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 27 71 1518 1518_CNP0320125 0.9001664070644275
0.8031763865887284 InChI=1S/C25H35NO4/c1-15(27)28-17-8-10-23(4)16(12-17)6-7-18-19(23)9-11-24(5)20(18)13-21-25(24,14-26)30-22(2,3)29-21/h6,17-21H,7-13H2,1-5H3 1392.0;448.0;1592.0;1392.0;1392.0;1420.0;1320.0;1392.0;1256.0;1056.0;1156.0;1256.0;1056.0;1056.0;1492.0;1392.0;1256.0;1056.0;1256.0;1056.0;1256.0;1616.0;1416.0;1616.0;1416.0;1256.0;960.0;708.0;696.0;808.0;1168.0;1256.0;1404.0;1504.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C][C]=[C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C])[C]([C])[C][C][C];105.0695:[C]1[C][C][C]C(=[C])[C]1[C];107.0858:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];119.0849:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.0798:[C]1[C][C]([C]C(=[C])[C]1[C])[O];133.1007:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.1163:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1011:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.117:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1178:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.1332:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1331:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;223.1345:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C#N)[C]12;225.1497:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C#N)[C]12;239.1257:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C#N)[O])[C]12;241.1468:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C#N)[O])[C]12;243.1637:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.1738:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3C2(C#N)OC([C])([C])O3;339.2232:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C#N)O[C]([C])O5)[C]13;341.2373:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]12;354.1959:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C#N)O[C]([C])O5)[C]13)[O];355.1806:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C](C4(C#N)[O])[O])[C]13)O[C]=O;359.2463:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]2)[O];360.254:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C][C]([C])[C]([C][C]O[C]([C])[C])[C]2[C])OC([C])=O;361.2786:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C][C]([C])[C]([C][C]O[C]([C])[C])[C]2[C])OC([C])=O;385.2102:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]12;389.2704:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4OC([C])([C])O5)[C]13)OC([C])=O 413.2566086 CNP0278240 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H11+H]+H+;119.0849:[C9H13-2H]+;121.1012:[C9H13]+;123.0798:[C8H11O]+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H17-2H]+;161.1332:[C12H17]+;173.1331:[C13H19-2H]+;223.1345:[C16H19N-2H]+;225.1497:[C16H19N]+;239.1257:[C16H19NO-2H]+;241.1468:[C16H19NO]+;243.1637:[C17H25O-2H]+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C23H35O3]+H+;361.2786:[C23H35O3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C24H35O4+H]+H+ UHFFFAOYSA DMKUMCNIXLRUCC 481.13978754796017 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;385.2102_59.9;389.2704_226.4 35 71 1518 1518_CNP0278240 0.9209360809259356
0.7782814371947704 InChI=1S/C24H35N3O3/c1-25(15-18-9-7-13-26-12-6-5-10-21(18)26)24(29)20-14-23(28)27(17-20)16-19-8-3-4-11-22(19)30-2/h3-4,8,11,18,20-21H,5-7,9-10,12-17H2,1-2H3 958.0;1772.0;1324.0;908.0;1058.0;1729.0;796.0;1013.0;1113.0;405.0;1213.0;1158.0;853.0;1058.0;1158.0;1549.0;1977.0;1629.0;865.0;1148.0;1001.0;1101.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[c]([c][c][c][C])[c];123.0798:[c]1[c][c]c([C])c([c]1)O[C];157.1027:[C]1([C]C([N][C]1)=O)C(N([C])[C])=O;211.0964:[c]([C]N1[C][C]([C]C1=O)C([N][C])=O)[c]O[C];215.0532:[c]1[c][c]c([C]N2[C][C]([C]C2=O)[C]=O)c([c]1)[O];215.0874:[c]1[c][c]c([C]N2[C][C]([C][C]2)[C]=O)c([c]1)O[C];223.1345:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;225.1497:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;227.0909:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C])=O)[c][c]1;239.1257:c([c])([C]N1[C][C]([C]C1=O)C(N([C])[C])=O)[c]O[C];241.1072:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C])=O)[c][c]1;301.1402:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C][C][C])=O)c([c]1)O[C];339.2232:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;341.2373:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C][C]3[C][C][C][N][C]3[C][C])=O)[c][c]1;354.1959:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C][C]3[C][C][C][N][C]3[C])=O)c([c]1)O[C];355.1806:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C][C]3[C][C][C][N][C]3[C])=O)c([c]1)O[C];359.2463:[c]1[c][c]c([C][N][C][C]C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)c([c]1)O[C];360.254:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N([C][C])[C]2[C])=O)c([c]1)O[C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([C])[C][N][C][c]c([c][c])O[C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]3[C]C(N([C][c]c([c][c])O[C])[C]3)=O)=O 413.26784198000007 CNP0409425 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H6+2H]+H+;123.0798:[C8H9O+H]+H+;157.1027:[C7H10N2O2+2H]+H+;211.0964:[C10H13N2O3+H]+H+;215.0532:[C12H11NO3-2H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA ROLNIKUSFKSQFW 466.2265619322281 69.0709_95.9;71.0859_66.6;81.0689_129.2;123.0798_55.9;157.1027_70.6;211.0964_59.9;215.0532_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 23 71 1518 1518_CNP0409425 0.8825387886471857
0.7777162583471544 InChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3 796.0;1977.0;1324.0;696.0;1170.0;1201.0;1729.0;305.0;2077.0;853.0;1629.0;753.0;1729.0;1101.0;1001.0;1256.0;1256.0;1156.0;1784.0;2067.0;2167.0;1170.0 2 69.0709:[C]([C][C][C])[C];71.0859:[C]([C][C][C])[C];81.0689:[c]([c][c])c([c])[C];83.0856:[C]1[C][C][C][C][C]1;93.0698:[c]1[c][c][c][c]c1[C];227.0909:[c]1[c][c]c([c]c1[C][N][C][C]2[C][C]([C][N]2)[O])[C]=O;239.1257:[c]([c][c]C(=O)O[C])[C]N([C][C]1[C][C]([C][N]1)[O])[C];241.1072:[c]1[c][c]c([c]c1[C][N][C][C]2[C][C][C][N]2)C(=O)O[C];241.1468:[c]1[c][c][c][c]c1[C]N2[C][C]3[C][C]([C]N3[C]([C]2)[C])[O];243.1637:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c])[C][C][N]3)[C]2;261.1738:[c]([c][c])c([c])[C]N1[C][C]2[C][C]([C]N2C3([C]1)[C][N][C]3)[O];301.1402:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3[C]([C]2)[C])[O])C(=O)O[C];302.1437:c([c])([c][c]C(=O)O[C])[C]N1[C][C]2[C][C]([C]N2C3([C]1)[C][N][C]3)[O];339.2232:[C]1[C][C][C][C]([C]1)N2[C][C]([C]2)N3[C][C]([C][C]3[C][N][C]c4[c][c][c][c][c]4)[O];341.2373:[C]1[C][C][C][C]([C]1)N2[C][C]([C]2)N3[C][C]([C][C]3[C][N][C]c4[c][c][c][c][c]4)[O];351.1877:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C]([C][C])[C])[O])[C]=O;354.1959:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C][C][C])[O])C(=O)[O];355.1806:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C][C][C])[O])C(=O)[O];359.2463:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c]C(=O)O[C])[C][C]4[C][C][C]N43)[C]2;360.254:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c][C]O[C])[C][C]4[C][C]([C]N43)[O])[C]2;361.2786:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c][C]O[C])[C][C]4[C][C]([C]N43)[O])[C]2;389.2704:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C]c([c])[c][c]C(=O)O[C])[C][C]4[C][C]([C]N43)[O])[C]2 413.26784198000007 CNP0016379 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H6+2H]+H+;83.0856:[C6H11]+;93.0698:[C7H6+2H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H17N2O3+H]+H+;241.1072:[C14H15N2O2-2H]+;241.1468:[C15H19N2O-2H]+;243.1637:[C15H23N3-2H]+;261.1738:[C15H21N3O+H]+H+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H22N3O3-2H]+;339.2232:[C21H30N3O-H]+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H32N3O2+H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA YSCFOHQGJNZUKQ 465.8879936734879 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 22 71 1518 1518_CNP0016379 0.8739471230293723
0.7736135317370265 InChI=1S/C25H35NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h7-8,11-12,16-18,21-22H,4-6,9-10,13-15H2,1-3H3,(H,26,27) 796.0;1324.0;696.0;1504.0;305.0;1504.0;1920.0;1244.0;1244.0;348.0;1421.0;1321.0;1421.0;1068.0;1168.0;1784.0;961.0;961.0;708.0;1256.0;1056.0;1144.0;1492.0;1932.0;696.0 2 69.0709:[C]([C][C][C])[C];71.0859:[C]([C][C][C])[C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]1[C][C][C][C][C]1;109.1004:[C]([C])[C][C]([C])[C][C][C];123.0798:[c]([c])[c]O[C]([C])[C][C][C];131.0852:[C]([C])[C]([C])N=C([O])O[C];145.1011:[C]([C])[C]([C][C])N=C([O])O[C];157.1027:[C]1[C][C][C][C]([C]1)N=C([O])O[C];223.1345:[C]1([C])[C][C]([C])[C]2[C]([C])C1([C]O[C]2)[C]O[C][O];225.1497:[C]1([C])[C][C]([C])[C]2[C]([C])C1([C]O[C]2)[C]O[C][O];239.1257:[C]1([C])[C]C([C])([C]2[C]([C])C1([C]O[C]2)[C]O[C][O])[O];241.1468:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])[C]([C])[C]([C])[C]3[C]2;243.1637:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])[C]([C])[C]([C])[C]3[C]2;261.1738:[c]([c])c1c([c])[C]2[C]3[C]([C])C([C]O2)([C])[C]([C])[C]C3([C])O1;301.1402:[c]1[c][c]c2c([c]1)OC3([C])[C][C]C4([C]O[C]2[C]3[C]4[C])[C]O[C][O];302.1437:[c]1[c][c]c2c([c]1)OC3([C])[C][C]C4([C]O[C]2[C]3[C]4[C])[C]O[C][O];321.2415:[C]1[C][C][C][C]([C]1)N=C([O])O[C]C23[C]O[C][C]([C]2[C])[C]([C])[C][C]3[C];351.1877:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]O[C]=N[C][C][C];354.1959:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]O[C]=N[C][C][C];355.1806:[C]1[C][C][C][C]([C]1)N=C([O])O[C][C]2[C]O[C]3c4[c][c][c][c]c4O[C]([C])[C]3[C]2;359.2463:[C]1[C][C][C][C]([C]1)N=C([O])O[C][C]([C]([C])[C][C]([C])Oc2[c][c][c][c][c]2)[C][C];360.254:[C]([C])[C][C]([C][C])N=C([O])O[C]C12[C]O[C]([c][c][c])[C]([C]1[C])[C]([C])[C][C]2[C];385.2102:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]OC(=N[C]([C][C])[C])[O];389.2704:[C]1[C][C][C][C]([C]1)N=C([O])O[C]C23[C]O[C]4[c]c([c][c])OC([C])([C][C]2[C])[C]4[C]3[C] 413.2566086000001 CNP0138337 C25H35NO4 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;109.1004:[C8H14-H]+;123.0798:[C8H11O]+;131.0852:[C6H10NO2+2H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;223.1345:[C13H20O3-H]+;225.1497:[C13H20O3]+H+;239.1257:[C13H20O4-H]+;241.1468:[C17H21O]+;243.1637:[C17H21O+H]+H+;261.1738:[C17H22O2+2H]+H+;301.1402:[C18H21O4]+;302.1437:[C18H21O4]+H+;321.2415:[C19H31NO3]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H33NO3]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA HTEHTVFZNJDZHV 463.4302707591624 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;109.1004_159.8;123.0798_55.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 25 71 1518 1518_CNP0138337 0.8904902178454095
0.7672738254817818 InChI=1S/C24H35N3O3/c28-24(25-14-20-17-29-22-8-1-2-9-23(22)30-20)27(15-18-10-11-18)16-19-6-5-13-26-12-4-3-7-21(19)26/h1-2,8-9,18-21H,3-7,10-17H2,(H,25,28) 958.0;1516.0;1324.0;865.0;1058.0;1416.0;1616.0;1573.0;796.0;958.0;820.0;720.0;1213.0;1549.0;1113.0;1268.0;1932.0;2032.0;1516.0;1516.0;1416.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];157.1027:[C]1[C][C]1[C][N]C(=N[C][C][O])[O];211.0964:[C]1[C][C]1[C]N([C][C])C(=N[C][C]([C][O])[O])[O];223.1345:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C])[O])[O];225.1497:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C])[O])[O];239.1257:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];241.1072:[c]1[c][c]c2c([c]1)O[C]([C]N=[C][N][C][C]3[C][C]3)[C]O2;241.1468:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];243.1637:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];261.1738:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C][C])[O];301.1402:[c]1[c][c]c2c([c]1)O[C]([C]N=C(N([C][C]3[C][C]3)[C][C][C])[O])[C]O2;302.1437:[c]1[c][c]c2c([c]1)O[C]([C]N=C([N][C][C]3[C][C][C][N][C]3)[O])[C]O2;307.2499:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C][C])[O];321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C]([C])[O])[O];351.1877:[c]1[c][c]c2c([c]1)O[C]([C]N=[C]N([C][C]3[C][C]3)[C][C]4[C][C][C][N][C]4[C])[C]O2;355.1806:[c]1[c][c]c2c([c]1)O[C]([C]N=C(N([C][C]3[C][C]3)[C][C][C]([C])[N][C][C])[O])[C]O2;359.2463:[c]1[c][c][c]c([c]1)O[C]([C]N=C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[C];360.254:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C]([C])O[c][c][c])[O];361.2786:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C]([C])O[c][c][c])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C]4[C]O[c]c([c][c])O4)[O] 413.26784198000007 CNP0413742 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;157.1027:[C7H11N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;239.1257:[C12H20N2O3-H]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C12H20N2O3]+H+;243.1637:[C12H20N2O3+2H]+H+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H20N3O3]+;307.2499:[C18H31N3O+H]+H+;321.2415:[C18H31N3O2]+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H33N3O2]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA RRGKJNYBUYKZSF 459.6324936186763 69.0709_95.9;71.0859_66.6;157.1027_70.6;211.0964_59.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 21 71 1518 1518_CNP0413742 0.8686493736867876
0.7595748419727715 InChI=1S/C24H35N3O3/c1-25(16-18-7-6-14-27-13-5-4-8-21(18)27)24(29)20-15-22(28)26(2)23(20)17-9-11-19(30-3)12-10-17/h9-12,18,20-21,23H,4-8,13-16H2,1-3H3 958.0;1324.0;908.0;1058.0;1449.0;796.0;1013.0;753.0;1213.0;1158.0;853.0;1058.0;1158.0;1506.0;1977.0;810.0;1148.0;1001.0;1101.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];157.1027:[C]1([C]C(N([C])[C]1)=O)C([N][C])=O;215.0532:[c]1[c]c([c][c]c1O[C])[C]2[C]([C]C([N]2)=O)[C]=O;215.0874:[c]1[c]c([c][c]c1O[C])[C]2[C]([C][C]N2[C])[C]=O;223.1345:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;225.1497:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;227.0909:[c]1[c]c([c][c][c]1)[C]2[C]([C]C(N2[C])=O)C([N][C])=O;241.1072:[c]1[c]c([c][c][c]1)[C]2[C]([C]C(N2[C])=O)C(N([C])[C])=O;261.1738:[C]([C])[C][C]N([C])C([C]([C])[C]c1[c][c]c([c][c]1)O[C])=O;301.1402:[c]1[c]c([c][c]c1O[C])[C]2[C]([C]C(N2[C])=O)C(N([C])[C][C][C])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C][C](c3[c][c][c][c][c]3)[N][C])=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C][C]c3[c][c]c([c][c]3)O[C])=O;351.1877:[C]1[C][C][N][C]([C][C])[C]1[C]N([C])C([C]2[C]C(N([C])[C]2c3[c][c][c][c][c]3)=O)=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C][N]C([C]2[C]C(N([C])[C]2c3[c][c]c([c][c]3)O[C])=O)=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C][N]C([C]2[C]C(N([C])[C]2c3[c][c]c([c][c]3)O[C])=O)=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C][C](c3[c][c]c([c][c]3)O[C])[N][C])=O;360.254:[C]([C][C])[C]([C]N([C])C([C]1[C]C(N([C])[C]1c2[c][c]c([c][c]2)O[C])=O)=O)[C][C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([C])[C]([c][c][c][c]O[C])[N][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]3[C]C(N([C])[C]3[c][c][c][c]O[C])=O)=O 413.26784198000007 CNP0278663 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;157.1027:[C7H10N2O2+2H]+H+;215.0532:[C12H11NO3-2H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;261.1738:[C16H21NO2+H]+H+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H30N2O2-H]+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA BABDFVCADQDSRG 455.0204465618729 69.0709_95.9;71.0859_66.6;157.1027_70.6;215.0532_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 20 71 1518 1518_CNP0278663 0.8803545692322255
0.7557637459651831 InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-27(4)10-11-28)14-23-25-26-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,28H,10-11,13-15H2,1-5H3 796.0;1324.0;696.0;1044.0;1001.0;2052.0;1201.0;1001.0;1244.0;1044.0;1201.0;2252.0;796.0;2252.0;1804.0;1056.0;796.0;1948.0;1848.0;1044.0;1244.0;1156.0;796.0;1056.0;653.0;2446.0;865.0;405.0;808.0;753.0;653.0;1324.0;1718.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];93.0698:C([C])(=[C])[C]([C])[C][c];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][c]o;135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.117:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];161.1332:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;211.0964:[c]1[c]c([c][c][c]1)-c2nnc([C][C]C([C])=[C])o2;215.0874:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C])o2;223.1345:[C]([C]N([C])[C][C][C]=C([C])[C]([C])[C]c([n])o)[O];225.1497:[C]([C]N([C])[C][C][C]=C([C])[C]([C])[C]c([n])o)[O];227.0909:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C]=[C])o2;239.09:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]([C])[C]=[C])o2;239.1257:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;241.1072:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]C([C])=[C])o2;241.1468:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;261.1738:[C]([C])([C])[C]1[C][C]([C]c2nn[c]o2)C([C])=[C][C]1[C][N][C];307.2499:[C]([C]N([C])[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c]oc(-[c])[n])[O];339.2232:[c]1[c]c([c][c][c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C])o2;341.2373:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C])o2;351.1877:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C]N([C])[C][C])o2;354.1959:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C][N][C][C][O])o2;355.1806:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C][N][C][C][O])o2;359.2463:[c][c]c([c])-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N([C])[C][C][O])o1;360.254:[c]1[c]c([c][c]c1O[C])-c([n])o[c][C][C][C][C]([C]([C])[C])[C][C]N([C])[C][C][O];389.2704:[c]([c][c]-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N([C])[C][C][O])o1)[c]O[C] 413.26784198 CNP0015499 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;135.1163:[C10H16-H]+;147.117:[C11H17-2H]+;161.1332:[C12H18-H]+;211.0964:[C13H10N2O]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;227.0909:[C13H11N2O2]+;239.09:[C14H13N2O2-2H]+;239.1257:[C15H16N2O-H]+;241.1072:[C14H14N2O2-H]+;241.1468:[C15H16N2O]+H+;261.1738:[C15H23N3O]+;307.2499:[C18H28N2O2+2H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H27N2O2+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N2O3]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA JDFCFUOYBDKQBJ 452.7374238609642 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;147.117_130.5;161.1332_173.2;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.09_67.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;307.2499_71.9;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 33 71 1518 1518_CNP0015499 0.8667717645611293
0.7539207429335445 InChI=1S/C24H35N3O3/c1-29-15-14-27(17-20-6-5-12-25-11-4-3-7-22(20)25)24(28)18-26-13-10-19-16-21(30-2)8-9-23(19)26/h8-10,13,16,20,22H,3-7,11-12,14-15,17-18H2,1-2H3 958.0;1324.0;908.0;1058.0;1673.0;796.0;2284.0;908.0;1248.0;708.0;753.0;908.0;1201.0;1213.0;1113.0;1001.0;1324.0;1201.0;1506.0;1201.0;753.0;1158.0;958.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c2[c][c]n([C])c12;131.0852:[C]([C]N([C])C([C])=O)O[C];145.1011:[C]([C]N([C][C])C([C])=O)O[C];157.1027:[C]([C]N([C][C][C])C([C])=O)O[C];159.1178:[C]([C]N([C][C][C])C([C])=O)O[C];173.1331:[C]([C])[C][C]N([C][C]O[C])C([C])=O;215.0874:[c]1[c]c([c]c2[c][c]n([C]C([N][C])=O)c12)O[C];223.1345:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;227.0909:[c]1[c]c([c]c2[c][c]n([C]C([N][C][C])=O)c12)O[C];241.1072:[c]1[c]c([c]c2[c][c]n([C]C(N([C][C])[C])=O)c12)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n[c][c])=O;301.1402:[c]1[c]c([c]c2[c][c]n([C]C(N([C][C]O[C])[C][C][C])=O)c12)O[C];321.2415:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]O[C])C([C]n([c])[c][c])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4[c][c][c][c]c43)=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]n3[c][c]c4[c]c([c][c]c43)O[C];351.1877:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4[c]c([c][c]c43)[O])=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3[c]c([c][c]c32)O[C])=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3[c]c([c][c]c32)O[C])=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c([c])c3[c])=O;360.254:[C]([C][C])[C]([C]N([C][C]O[C])C([C]n1[c][c]c2[c]c([c][c]c21)O[C])=O)[C][C];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c([c][c]O[C])[c]3)=O 413.26784198 CNP0412149 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H6N]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H24N3O-H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H29N3O2+H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H28N3O+2H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H29N2O3+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA BFYNHPCSAVNSKN 451.6333798403736 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0412149 0.8630007228091123
0.7491971542679756 InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-25-10-11-28-4)14-23-26-27-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,25H,10-11,13-15H2,1-5H3 796.0;1324.0;696.0;1044.0;1001.0;2052.0;1201.0;1001.0;1244.0;1044.0;1201.0;2252.0;796.0;2252.0;1804.0;1056.0;796.0;1948.0;1848.0;1044.0;1244.0;1156.0;796.0;1056.0;696.0;2446.0;908.0;405.0;896.0;796.0;696.0;1324.0;1718.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];93.0698:C([C])(=[C])[C]([C])[C][c];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][c]o;135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.117:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];161.1332:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;211.0964:[c]1[c]c([c][c][c]1)-c2nnc([C][C]C([C])=[C])o2;215.0874:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C])o2;223.1345:[C]([C][N][C][C][C]=C([C])[C]([C])[C]c([n])o)O[C];225.1497:[C]([C][N][C][C][C]=C([C])[C]([C])[C]c([n])o)O[C];227.0909:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C]=[C])o2;239.09:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]([C])[C]=[C])o2;239.1257:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;241.1072:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]C([C])=[C])o2;241.1468:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;261.1738:[C]([C])([C])[C]1[C][C]([C]c2nn[c]o2)C([C])=[C][C]1[C][N][C];307.2499:[C]([C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c]oc(-[c])[n])O[C];339.2232:[c]1[c]c([c][c][c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C])o2;341.2373:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C])o2;351.1877:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N][C])o2;354.1959:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=[C]3)[C][N][C][C]O[C])o2;355.1806:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=[C]3)[C][N][C][C]O[C])o2;359.2463:[c][c]c([c])-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N][C][C]O[C])o1;360.254:[c]1[c]c([c][c]c1O[C])-c([n])o[c][C][C][C][C]([C]([C])[C])[C][C][N][C][C]O[C];389.2704:[c]([c][c]-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N][C][C]O[C])o1)[c]O[C] 413.26784198 CNP0015519 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;135.1163:[C10H16-H]+;147.117:[C11H17-2H]+;161.1332:[C12H18-H]+;211.0964:[C13H10N2O]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;227.0909:[C13H11N2O2]+;239.09:[C14H13N2O2-2H]+;239.1257:[C15H16N2O-H]+;241.1072:[C14H14N2O2-H]+;241.1468:[C15H16N2O]+H+;261.1738:[C15H23N3O]+;307.2499:[C18H28N2O2+2H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H27N2O2+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N2O3]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA PFDKTQSCFBVAPI 448.8037318515072 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;147.117_130.5;161.1332_173.2;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.09_67.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;307.2499_71.9;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 33 71 1518 1518_CNP0015519 0.8633535739141921
0.738786638597011 InChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3 960.0;1324.0;1060.0;1392.0;1592.0;1044.0;1144.0;1592.0;1244.0;796.0;696.0;865.0;796.0;853.0;1101.0;1256.0;1156.0;1056.0;1256.0;1244.0;1168.0;1068.0;1268.0;696.0;1465.0;1920.0;1256.0;765.0;2132.0;1068.0;1604.0;1404.0;1256.0;1056.0;1101.0;1504.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[C]([C])[C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C]=[C];93.0698:[C]1[C][C]=[C][C]([C])[C]1;95.085:[C]1[C][C]=[C][C]([C])[C]1;97.1019:[C]([C])([C])[C]([C])[C]=[C];105.0695:[C]1[C][C]=C([C])[C]([C])[C]1;107.0858:[C]1[C][C]=[C][C]([C])[C]1[C];109.1004:[C]1[C][C]=[C][C]([C])[C]1[C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];121.1012:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0798:[c]1[c][c][c]c([c]1)[C]([C])[O];129.0533:[C]1([C])[C]([C]OC1=O)[C][O];131.0852:[C]([C])N([C])[C][C]C(=O)[O];133.1007:[C]1[C][C]=C([C])C([C])([C]1[C])[C];135.1163:[C]1[C][C]=C([C])C([C])([C]1[C])[C];145.1011:[C]([C])([C][O])N([C])[C][C][C]=O;157.1027:[C]([C])N([C])[C][C]1[C][C]OC1=O;159.1178:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1[C];161.1332:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1[C];215.0874:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1[C])[O])O[C]=O;225.1497:[C]([C])([C])C1([C])[C][C][C]2[C]([C]([C])C(=O)O2)[C]1[O];239.1257:[C]([C])([C]([c][c])[O])N([C])[C][C]1[C]([C]OC1=O)[C][O];241.1072:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C][C]OC2=O;261.1738:[C]1[C][C]=C2[C][C]3[C]([C]([C][N][C])C(=O)O3)[C]C2([C])[C]1[C];307.2499:[C]1[C][C]=C2[C][C][C]([C][C]N([C])[C]([C])[C]([c])[O])[C](C2([C])[C]1[C])[O];321.2415:[C]1[C][C]=C2[C][C][C]([C]([C]N([C])[C]([C])[C][O])[C]=O)[C](C2([C])[C]1[C])[O];339.2232:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C][C]C(=[C])C([C])([C][C])[C]2[O])[O];341.2373:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C][C]C(=[C])C([C])([C][C])[C]2[O])[O];351.1877:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O;354.1959:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O;355.1806:[c]1[c][c][c]c([c]1)[C]([C]([C])[N][C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O)[O];359.2463:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C]([C]C(=[C])C([C])([C][C])[C]2[O])[O])[O];360.254:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C]([C]C(=[C])C([C])([C][C])[C]2[O])[O])[O];385.2102:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C])C([C])([C][C])[C]3[O])OC2=O)[O];389.2704:[C]1[C][C]=C2[C][C]3[C]([C]([C]N([C])[C]([C])[C](c([c][c])[c])[O])C(=O)O3)[C](C2([C])[C]1[C])[O] 413.2566086 CNP0367896 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;97.1019:[C7H10+2H]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H8+2H]+H+;121.1012:[C9H14-H]+;123.0798:[C8H8O+2H]+H+;129.0533:[C6H7O3+H]+H+;131.0852:[C6H10NO2+2H]+H+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;159.1178:[C12H16-H]+;161.1332:[C12H16]+H+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;239.1257:[C12H17NO4]+;241.1072:[C15H17NO2-2H]+;261.1738:[C16H21NO2+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30NO3]+H+;339.2232:[C22H31NO2-2H]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA SYTZVGPWDLPTPO 442.56735167172303 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;159.1178_159.8;161.1332_173.2;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0367896 0.8829980642646259
0.7265283450286791 InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30) 696.0;1324.0;896.0;796.0;696.0;448.0;1044.0;1144.0;348.0;448.0;1191.0;1244.0;1355.0;1555.0;1191.0;1439.0;1639.0;696.0;896.0;1144.0;808.0;908.0;696.0;796.0;1173.0;973.0;1001.0;1409.0;1784.0;2067.0;305.0 2 69.0709:[C]([C]=[C])[C][C];71.0859:[C]([C]=[C])[C][C];81.0689:[C]([C]=[C][C])[C][C];83.0856:[C]([C]=[C][C])[C][C];93.0698:[c]1[c][c][c]c([c]1)[C];95.085:[C]([C]=[C][C][C])[C][C];97.1019:[C]([C]=[C][C][C])[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];107.0858:[c]1[c][c][c]c([c]1)[C][C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];123.0798:[C]([C]=[C][C][C][C]([C])[O])[C];131.0852:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1007:[c]1[c][c][c]c([c]1)[C][C][C][C];145.1011:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C];157.1027:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C][C];159.1178:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C][C];223.1345:[C](=[C])[C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1[O])[O];225.1497:[C](=[C])[C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1[O])[O];241.1468:[C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O;261.1738:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C])[C]([C][C]1)[O])[O];321.2415:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1)[O])[O];339.2232:[C]([C])N=C([C][C][C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[O];341.2373:[C]([C])N=C([C][C][C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[O];349.1727:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1)[O])[C][C][C][O];351.1877:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1)[O])[C][C][C][O];354.1959:[C]([C]=[C][C][C][C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[C]([C])[O])[C][C]C(=[N])[O];355.1806:[C]([C]=[C][C][C]([C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[C][O])[C][O])[C][C][C][O];359.2463:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C][c][c][c])=O)[C]([C][C]1)[O])[O];360.254:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C][C][C][C][c][c][c])[C]([C][C]1[O])[O])[O];385.2102:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1[O])[O])[C][C]C(=[N])[O];389.2704:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C]c([c][c])[c])=O)[C]([C][C]1[O])[O])[O] 413.2566086000001 CNP0350168 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H7+H]+H+;95.085:[C7H11]+;97.1019:[C7H11+H]+H+;105.0695:[C8H9]+;107.0858:[C8H9+H]+H+;119.0849:[C9H9+H]+H+;123.0798:[C8H13O-2H]+;131.0852:[C10H10]+H+;133.1007:[C10H10+2H]+H+;145.1011:[C11H11+H]+H+;157.1027:[C12H12]+H+;159.1178:[C12H12+2H]+H+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;241.1468:[C17H19O+H]+H+;261.1738:[C16H24NO2-H]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H28NO3]+;355.1806:[C22H28O4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA OZCBJWOYRKMMPF 435.224067106028 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;119.0849_105.2;123.0798_55.9;131.0852_99.9;133.1007_75.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;223.1345_87.9;225.1497_55.9;241.1468_133.2;261.1738_89.2;321.2415_58.6;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 31 71 1518 1518_CNP0350168 0.9243955263124445
0.7230388868555812 InChI=1S/C25H35NO4/c1-5-26-20-16-8-18-23(4)7-6-14(11-29-22(23)26)25(18,20)19-9-17(30-13(3)27)15-10-24(16,19)21(28)12(15)2/h14-22,28H,2,5-11H2,1,3-4H3 1361.0;796.0;1492.0;1492.0;1392.0;1392.0;1461.0;1361.0;708.0;696.0;1392.0;1070.0;808.0;958.0;796.0;1492.0;305.0 2 69.0709:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];123.0798:C1(=[C])[C][C][C]([C][C])[C]1[O];223.1345:C1(=[C])[C]2[C]C([C][C])([C][C][C]2OC([C])=O)[C]1[O];243.1637:[C]([C])N1[C]2[C]3[C][C]4C([C])([C])[C]1O[C][C]([C])C42[C][C]3;261.1738:[C]([C])N1[C]2[C]([C][C]3C4([C])[C][C][C]([C]O[C]41)[C]32)[C][C][O];301.1402:C1(=[C])[C]2[C]C3([C]4[C][C]C([C][C][O])([C]3[C][C]2OC([C])=O)[C]4)[C]1[O];302.1437:C1(=[C])[C]2[C]C3([C]4[C][C]C([C][C][O])([C]3[C][C]2OC([C])=O)[C]4)[C]1[O];339.2232:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C][C]7[C]C56[C](C7=[C])[O])N3[C];341.2373:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]([C])C63[C][C]C(=[C])[C]6[O];351.1877:[C]1[C][C]2[C]O[C]C1([C])[C]3[C][C]4[C]C23[C]5[C][C]([C]6[C]C45[C]C6=[C])OC([C])=O;354.1959:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C]([C]7[C]C56[C](C7=[C])[O])[O])N3[C];355.1806:[C]1[C][C]2[C]O[C]C1([C])[C]3[C][C]4[C]C23[C]5[C][C]([C]6[C]C45[C](C6=[C])[O])O[C]=O;359.2463:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]6[C][C]([C][C][C]36)OC([C])=O;385.2102:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C]([C]7[C]C56[C](C7=[C])[O])OC([C])=O)[N]3;389.2704:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]6[C][C]([C][C]C36[C][O])OC([C])=O 413.2566086 CNP0286553 C25H35NO4 69.0709:[C5H8]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;123.0798:[C8H10O]+H+;223.1345:[C13H17O3+H]+H+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;301.1402:[C18H22O4-H]+;302.1437:[C18H22O4]+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C23H28O3-H]+;354.1959:[C22H29NO3-H]+;355.1806:[C22H27O4]+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA WLJTWHMJXOXZAE 433.13372033775136 69.0709_95.9;81.0689_129.2;83.0856_55.9;123.0798_55.9;223.1345_87.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 17 71 1518 1518_CNP0286553 0.8626583806395952
0.7088800401066147 InChI=1S/C24H35N3O3/c1-17(2)22-14-19(15-23(28)27-9-11-30-12-10-27)18(3)13-20(22)16-25-24(29)26-21-7-5-4-6-8-21/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3,(H2,25,26,29) 796.0;1324.0;696.0;1044.0;1001.0;1201.0;1001.0;1244.0;1044.0;1201.0;1201.0;908.0;796.0;796.0;1309.0;1509.0;796.0;853.0;2120.0;1125.0;865.0;1113.0;1496.0;808.0;796.0;696.0;1516.0;1616.0;2144.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][C]=O;129.0533:[c]1[c][c][c]c([c]1)[N][C]=N[C];135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;157.1027:[C]1[C]N([C][C]O1)C([C][C][C])=O;223.1345:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C][N])=O;225.1497:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C][N])=O;241.1468:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=C([C])[C][C][C]2)[O];261.1738:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C][C])[C]([C]=C2[C])[C])=O;302.1437:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C]N=C([N]c([c])[c])[O])=O;307.2499:[C][C]N([C][C])C([C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C]N=[C][O])=O;321.2415:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][N])=O;339.2232:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]C([N][C])=O;341.2373:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][C][N][C])[O];351.1877:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C]=C([C])[C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O;354.1959:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=[C][C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O)[O];355.1806:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=[C][C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O)[O];359.2463:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C]([C][C][C]C(N([C][C])[C][C])=O)[C]([C])[C])[O];360.254:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C]([C][C][C]C(N([C][C])[C][C])=O)[C]([C])[C])[O];361.2786:[c]([c])[c][N]C(=N[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(N([C][C])[C][C])=O)[O];389.2704:[c]([c])c([c])[N]C(=N[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(N2[C][C]O[C][C]2)=O)[O] 413.26784198 CNP0043201 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;129.0533:[C8H7N2-2H]+;135.1163:[C10H16-H]+;157.1027:[C8H13NO2+H]+H+;223.1345:[C12H18N2O2]+H+;225.1497:[C12H18N2O2+2H]+H+;241.1468:[C15H18N2O-H]+;261.1738:[C16H25NO2-2H]+;302.1437:[C16H22N3O3-2H]+;307.2499:[C18H29N2O2+H]+H+;321.2415:[C18H28N3O2+2H]+H+;339.2232:[C21H27N3O+H]+H+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA YABGGRNPJXBMFQ 424.6519165515922 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;129.0533_75.9;135.1163_126.5;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1468_133.2;261.1738_89.2;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 29 71 1518 1518_CNP0043201 0.8476891961040832
0.7070166187122031 InChI=1S/C24H35N3O3/c28-24(25-20-9-10-22-23(15-20)30-14-4-13-29-22)27(16-18-7-8-18)17-19-5-3-12-26-11-2-1-6-21(19)26/h9-10,15,18-19,21H,1-8,11-14,16-17H2,(H,25,28) 958.0;1324.0;865.0;1058.0;1516.0;1529.0;796.0;958.0;720.0;820.0;2044.0;1213.0;1549.0;1268.0;1506.0;2032.0;1213.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];123.0798:[c]([c])[c]c([c])O[C][C][C];215.0874:[C]1[C][C]1[C][N]C(=Nc2[c][c]c([c][c]2)O[C])[O];241.1072:[C]1[C][C]1[C][N][C]=Nc2[c][c]c3c([c]2)O[C][C][C]O3;241.1468:[C]([C])[C][C]N([C][C]1[C][C]1)C(=Nc2[c][c][c][c][c]2)[O];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(=Nc([c][c])[c])[O];301.1402:[C]1[C][C]1[C]N([C][C][C])C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];302.1437:[C]1[C][C][N][C][C]1[C][N]C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=Nc4[c][c][c][c][c]4)[O];341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=Nc4[c][c][c][c][c]4)[O];351.1877:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]2[C][C]2)[C]=Nc3[c][c]c4c([c]3)O[C][C][C]O4;355.1806:[C]1[C][C]1[C]N([C][C][C]([C])[N][C][C])C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C(=Nc3[c][c][c]c([c]3)O[C][C][C])[O];360.254:[C]([C][C])[C]([C]N([C][C]1[C][C]1)C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O])[C][C];361.2786:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[c][c][c]O[C][C][C])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[c][c]c4[c]O[C][C][C]O4)[O] 413.26784198000007 CNP0199931 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;123.0798:[C8H9O+H]+H+;215.0874:[C12H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C15H18N2O-H]+;261.1738:[C15H22N3O]+H+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H20N3O3]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA VBXISMSFVRBMGZ 423.5356409877308 69.0709_95.9;71.0859_66.6;123.0798_55.9;215.0874_55.9;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 17 71 1518 1518_CNP0199931 0.8407233631331908
0.6840215756721593 InChI=1S/C25H35NO4/c1-14-11-26-12-17-6-4-16-5-7-19-20(23(28)29-3)10-25(21(16)19)22(26)18(14)8-9-24(17,25)13-30-15(2)27/h14,17-20,22H,4-13H2,1-3H3 1306.0;1392.0;1449.0;1392.0;1306.0;1449.0;1392.0;1406.0;1449.0;1349.0;1306.0;1492.0;1392.0;448.0;1449.0;348.0;1349.0;1256.0;808.0;1101.0;1213.0;696.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:[C][C]C([C][C])=[C];83.0856:[C]([C])([C])[C]([C])[C];93.0698:[C][C]C([C])=[C][C][C];95.085:[C][C][C]([C]([C])[C])[C];97.1019:[C][C][C]([C]([C])[C])[C];105.0695:[C]([C]C=1[C][C][C][C]1)[C];107.0858:[C]([C]C=1[C][C][C][C]1)[C];119.0849:[C]([C]C=1[C][C][C][C]1)[C][C];121.1012:[C]([C]C=1[C][C][C][C]1)[C][C];261.1738:[C]1[C]C([C])=C2[C]1[C]([C][C]2[C]3[C][C]([C])[C][N]3)C(=O)O[C];301.1402:[C]1[C][C]=C2[C]1[C]([C]C23[C][C][C][C][C]3[C]OC([C])=O)C(=O)O[C];302.1437:[C]1[C][C]=C2[C]1[C]([C]C23[C][C][C][C][C]3[C]OC([C])=O)C(=O)O[C];339.2232:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C][C]4[C]1[C]N5[C][C]6[C])C(=O)O[C];341.2373:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C][C]4[C]1[C]N5[C][C]6[C])C(=O)O[C];351.1877:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]OC([C])=O)[C]1[C]N5[C])[C]=O;354.1959:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C]C4([C][O])[C]1[C]N5[C][C]6)C(=O)O[C];355.1806:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]O[C]=O)[C]1[C][N]5)C(=O)O[C];359.2463:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]([C][C]C4([C][O])[C]1[C][N]5)[C][C])C(=O)O[C];385.2102:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]OC([C])=O)[C]1[C]N5[C])C(=O)O[C];389.2704:[C]([C])[C]1[C]N2[C][C]([C])[C]3[C][C]C1([C]OC([C])=O)[C]([C][C]([C][C][C])C(=O)O[C])[C]32 413.2566086 CNP0202150 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H10-H]+;107.0858:[C8H10]+H+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;261.1738:[C16H21NO2+H]+H+;301.1402:[C18H22O4-H]+;302.1437:[C18H22O4]+;339.2232:[C22H30NO2-H]+;341.2373:[C22H30NO2]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H35NO4]+ UHFFFAOYSA MKTDIBSWZNDBPU 409.7605471133536 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;119.0849_105.2;121.1012_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 22 71 1518 1518_CNP0202150 0.8540696818387943
0.6804604415366957 InChI=1S/C25H35NO4/c1-16-10-11-20-18(14-26(4)15-23(2,28)17-8-6-5-7-9-17)21(27)29-25(20)19(16)12-13-24(3)22(25)30-24/h5-9,16,18-20,22,28H,10-15H2,1-4H3 1404.0;1324.0;1616.0;1492.0;1392.0;1492.0;1392.0;808.0;1492.0;865.0;448.0;1256.0;2132.0;1528.0;1268.0;696.0;1125.0;1492.0;2132.0;908.0;1056.0;1156.0;1256.0;1056.0;1101.0;796.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C][C]([C])[C])[C];83.0856:[C]([C][C]([C])[C])[C];95.085:[C]([C][C]([C])[C][C])[C];97.1019:[C]([C][C]([C])[C][C])[C];105.0695:[c]1[c][c][c]c([c]1)[C][C];109.1004:[C]([C][C]([C])[C][C][C])[C];119.0849:[c]1[c][c][c]c([c]1)[C]([C])[C];123.0798:[c]1[c][c][c]c([c]1)[C]([C])[O];145.1011:[C]([C]N([C])[C][C]([C])[O])[C]=O;157.1027:[C]([C]N([C])[C]C([C])([c])[O])[C]=O;161.1332:[C]1[C][C]([C])[C]2[C][C][C]([C])[C][C]2[C]1;215.0874:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]([C])[C]2[C][C]C3([C])[C](C2([C]1)O[C]=O)O3;261.1738:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]([C]2[C]1[C]([C][N][C])[C]=O)O3;302.1437:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]C(=O)O[C][C]2[C]([C])O2)[O];307.2499:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]([C]2[C]1[C][C]N([C])[C]C([C])([c])[O])O3;321.2415:[C]1[C][C]([C])[C]2[C][C]C3([C])[C](C24[C]1[C]([C]N([C])[C][C][C])C(=O)O4)O3;339.2232:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O;341.2373:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O;351.1877:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O;354.1959:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O;355.1806:[c]1[c][c][c]c([c]1)C([C])([C][N][C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O)[O];359.2463:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O)[O];360.254:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C][C]([C][C])C2([C][C][C]C3([C])[C]2O3)[O])[O];385.2102:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]2[C]([C][C])C3([C][C][C]C4([C])[C]3O4)OC2=O)[O];389.2704:[c]([c])c([c])C([C])([C]N([C])[C][C]1[C]2[C][C][C]([C])[C]3[C][C]C4([C])[C](C32OC1=O)O4)[O] 413.2566086 CNP0393545 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H7+H]+H+;109.1004:[C8H14-H]+;119.0849:[C9H8+2H]+H+;123.0798:[C8H9O+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;161.1332:[C12H18-H]+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;261.1738:[C16H24NO2-H]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA USZNBPTYRPCLPW 407.6272631299387 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;105.0695_101.2;109.1004_159.8;119.0849_105.2;123.0798_55.9;145.1011_98.6;157.1027_70.6;161.1332_173.2;215.0874_55.9;223.1345_87.9;261.1738_89.2;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 28 71 1518 1518_CNP0393545 0.8346124605454575
0.6635401333740054 InChI=1S/C25H35NO4/c1-16(22(27)17-8-5-4-6-9-17)26(3)14-19-18-12-21-24(2,13-20(18)30-23(19)28)10-7-11-25(21)15-29-25/h4-6,8-9,16,18-22,27H,7,10-15H2,1-3H3 1392.0;1324.0;1592.0;1492.0;1392.0;1504.0;1404.0;1392.0;1504.0;1404.0;865.0;1504.0;796.0;1256.0;1516.0;1256.0;1201.0;1268.0;696.0;1256.0;1125.0;2132.0;1068.0;1056.0;1156.0;1256.0;1056.0;1101.0;796.0;1592.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C][C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C][C])[C]([C])[C][C];107.0858:[C]1[C][C][C][C]([C])[C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];121.1012:[C]1[C][C][C][C]([C])C1([C])[C];123.0798:[C]1[C][C]C2([C]O2)[C][C]1[C];131.0852:[C]([C])N([C])[C][C]C(=O)[O];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];145.1011:[C]([C])([C][O])N([C])[C][C][C]=O;157.1027:[C]1([C])[C]([C][N][C])C(=O)O[C]1[C];215.0874:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]C2([C]O2)[C]3[C][C][C]([C]C13[C])O[C]=O;241.1072:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C][C]OC2=O;261.1738:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C][N][C])C(=O)O[C]3[C]C12[C];307.2499:[C]1[C][C]C2([C]O2)[C]3[C][C]([C][C]N([C])[C]([C])[C]([c])[O])[C][C]C13[C];321.2415:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C]N([C])[C]([C])[C][O])C(=O)O[C]3[C]C12[C];339.2232:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O;341.2373:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O;351.1877:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4;354.1959:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4;355.1806:[c]1[c][c][c]c([c]1)[C]([C]([C])[N][C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4)[O];359.2463:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O];360.254:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C][C]([C]C([C])([C][C][C])[C])OC2=O)[O];385.2102:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C][C](C([C])([C])[C][C]3OC2=O)[C]4[C]O4)[O];389.2704:[c]([c])c([c])[C]([C]([C])N([C])[C][C]1[C]2[C][C]3C([C])([C][C][C]C43[C]O4)[C][C]2OC1=O)[O] 413.2566086 CNP0245789 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H8+2H]+H+;121.1012:[C9H14-H]+;123.0798:[C8H12O-H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H16-H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;241.1072:[C15H17NO2-2H]+;261.1738:[C16H24NO2-H]+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30NO3]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA KFMMSMOZISSCAW 397.4912162906888 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;215.0874_55.9;223.1345_87.9;241.1072_69.3;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 31 71 1518 1518_CNP0245789 0.8355576463905026
0.6358371934793057 InChI=1S/C22H31N6O2/c1-16(29)26-13-7-18(8-14-26)28-12-4-5-19(28)22-24-21(25-30-22)17-6-9-23-20(15-17)27-10-2-3-11-27/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3/p+2 915.0;653.0;1015.0;2103.0;653.0;1058.0;1420.0;1220.0;1625.0;1201.0;1058.0;1158.0;1422.0;1220.0;1320.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];123.0798:[C]1=[C]C(=[C][C][N+]1)c([n+])[n];223.1345:[C]1[C][C]N([C]2[C][C]N([C][C]2)C([C])=O)[C]1[c]o;225.1497:[C]1[C][C]N([C]2[C][C]N([C][C]2)C([C])=O)[C]1[c]o;243.1637:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c([n+][c][C][C][C])[n];261.1738:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c3[n+]c([C][C][C])on3;301.1402:[C]1=[C]C(=[C][C][N+]1)c2[n+]c([C][N][C]3[C][C]N([C][C]3)C([C])=O)on2;339.2232:[C]1[C][C]N([C]1)[C][C]=C([C]=[C])c2[n+]c([C]3[C][C][C]N3[C]([C][C])[C][C])on2;341.2373:[C]1[C][C]N([C]1)[C][C]=C([C]=[C])c2[n+]c([C]3[C][C][C]N3[C]([C][C])[C][C])on2;355.1806:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c3[n+]c([C][N][C]4[C][C]N([C][C]4)[C]=O)on3;359.2463:[C]([C])[C][N][C]1[C]=C([C]=[C][N+]1)c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2;360.254:[C]([C])[C][N][C]1[C]=C([C]=[C][N+]1)c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2;361.2786:[C]1[C][C]N([C]1)[C]([C]=C([C])c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2)[N+];389.2704:[C]1[C][C]N([C]1)[C]([C]=[C]c2[n+]c([C]3[C][C][C]N3[C]4[C][C]N([C][C]4)C([C])=O)on2)[N+] 413.26540213618006 CNP0059290 C22H33N6O2+2 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;123.0798:[C6H7N3+H]+H+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;243.1637:[C14H20N4-H]+;261.1738:[C14H20N4O]+H+;301.1402:[C15H20N5O2-H]+;339.2232:[C20H29N4O-2H]+;341.2373:[C20H29N4O]+;355.1806:[C18H25N6O2-2H]+;359.2463:[C19H29N6O+H]+H+;360.254:[C19H29N6O+2H]+H+;361.2786:[C19H30N6O+2H]+H+;389.2704:[C20H32N6O2]+H+ UHFFFAOYSA XDGNFMOBTHWFEP 380.8958745476367 69.0709_95.9;71.0859_66.6;123.0798_55.9;223.1345_87.9;225.1497_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 15 71 1518 1518_CNP0059290 0.7993955437723832
0.6264198353997029 InChI=1S/C24H35N3O3/c28-23(29)17-20-10-12-27(24(30)19-5-4-6-19)18-21(20)9-11-25-13-15-26(16-14-25)22-7-2-1-3-8-22/h1-3,7-8,19-21H,4-6,9-18H2,(H,28,29) 958.0;1148.0;1324.0;1058.0;1101.0;1201.0;1170.0;865.0;1001.0;696.0;1201.0;1256.0;753.0;1506.0;1784.0;2067.0;2167.0;958.0;1158.0;958.0 2 69.0709:[C]1[C][C][C]1[C];131.0852:[C]([C][C][C]C(=O)[O])[N][C];157.1027:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;211.0964:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N];223.1345:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;225.1497:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;239.1257:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N][C][C];241.1468:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N][C][C];243.1637:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C][N][C])[C][C]2;261.1738:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C][N][C]=O)[C][C]2;307.2499:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N([C][C])[C][C])[C]2)=O;321.2415:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N3[C][C][N][C][C]3)[C]2)=O;339.2232:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C]([C][N]C([C]3[C][C][C]3)=O)[C][C])[C][C]2;341.2373:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C]N([C][C])C([C]3[C][C][C]3)=O)[C][C]2;351.1877:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C]3[C]N([C][C][C]3[C][C]=O)C([C])=O)[C][C]2;355.1806:[c]1[c][c][c]c([c]1)[N][C][C][N][C][C][C]2[C]N([C][C][C]2[C]C(=O)[O])C([C][C])=O;359.2463:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;360.254:[C]1[C][C][C]1C(N2[C][C][C]([C][C][O])[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;361.2786:[C]1[C][C][C]1C(N2[C][C][C]([C][C][O])[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;389.2704:[C]1[C][C][C]1C(N2[C][C][C]([C]C(=O)[O])[C]([C][C]N3[C][C]N([C][C]3)c([c][c])[c])[C]2)=O 413.26784198000007 CNP0050611 C24H35N3O3 69.0709:[C5H7+H]+H+;131.0852:[C6H10NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;211.0964:[C10H15N2O3]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;239.1257:[C12H19N2O3]+;241.1468:[C12H19N2O3+H]+H+;243.1637:[C15H22N3-H]+;261.1738:[C15H20N3O+2H]+H+;307.2499:[C18H28N2O2+2H]+H+;321.2415:[C18H28N3O2+2H]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H31N3O]+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H32N3O2+H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA IQRXDUFMYADOEV 375.2544416801595 69.0709_95.9;131.0852_99.9;157.1027_70.6;211.0964_59.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 20 71 1518 1518_CNP0050611 0.8003417421066695
0.5980921894445843 InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(30-16(3)28)25-9-6-17(11-19(24)25)15(2)22(25)29/h13,17-22,29H,2,5-12H2,1,3-4H3 1392.0;796.0;1492.0;1392.0;1392.0;1439.0;1492.0;1392.0;1392.0;708.0;1056.0;696.0;1256.0;1308.0;1392.0;1256.0;796.0;1144.0;796.0;1509.0;696.0;1349.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C][C])[C][C];81.0689:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C][C][C]([C][C])[C]=[C];95.085:[C][C][C]([C][C])[C]=[C];97.1019:[C]([C][C])[C]([C])[C][C];119.0849:[C]1[C][C]2[C][C][C]1[C]C2=[C];121.1012:[C]1[C][C]2[C][C][C]1[C]C2=[C];123.0798:[C]1[C][C]2[C][C][C]1[C]([C]2)[O];129.0533:C([C])(=O)O[C][C]([C])[C][O];223.1345:[C]1[C][C]2[C][C]C1([C]([C])OC([C])=O)[C](C2=[C])[O];225.1497:[C]([C])C([C])([C][C][C]OC([C])=O)[C][C]C([C])=O;261.1738:[C]1[C][C][C]2[C]=N[C]([C][C][C])C1([C])[C]2[C][C]OC([C])=O;339.2232:[C]1[C][C]C23[C]=N[C]([C][C]=O)C1([C])[C]3[C][C]C45[C][C][C]([C][C]24)C(=[C])[C]5[O];341.2373:[C]1[C][C]C2([C]=N[C]([C]C([C])=O)C1([C])[C]2[C])[C]3[C][C]4[C][C][C]3[C](C4=[C])[O];351.1877:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)[C]([C])[C]4[C][C](C13[C]C2=[C])OC([C])=O;354.1959:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5[O])O[C]=O;355.1806:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C][C]=O)[C]([C])[C]4[C][C](C13[C](C2=[C])[O])OC([C])=O;359.2463:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C]([C]4[C][C][C][C][C]24)OC([C])=O;360.254:[C]1[C][C][C]2[C]([C][C](C34[C][C][C]([C][C]23)C(=[C])[C]4[O])OC([C])=O)C1([C])[C]([C])[N];385.2102:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)C([C])([C])[C]4[C][C](C13[C](C2=[C])[O])OC([C])=O;389.2704:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C](C4([C][C][C][C][C]24)[C][O])OC([C])=O 413.2566086 CNP0425245 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H9]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;119.0849:[C9H10]+H+;121.1012:[C9H10+2H]+H+;123.0798:[C8H10O]+H+;129.0533:[C6H8O3]+H+;223.1345:[C13H18O3]+H+;225.1497:[C13H20O3]+H+;261.1738:[C16H23NO2]+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA MPYOUOJZDJHSMU 358.28487212587095 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;223.1345_87.9;225.1497_55.9;261.1738_89.2;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 23 71 1518 1518_CNP0425245 0.8021148962907324
0.5906781764801837 InChI=1S/C24H35N3O3/c1-24(2,3)12-21(28)26-13-16-11-18(15-26)20-10-9-19(23(30)27(20)14-16)25-22(29)17-7-5-4-6-8-17/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,29) 796.0;348.0;1324.0;1248.0;348.0;973.0;1073.0;1044.0;1144.0;1256.0;1244.0;448.0;1263.0;1363.0;753.0;1449.0;1349.0 2 69.0709:[C]([C][C][C])[C];71.0859:C([C])([C])([C])[C];81.0689:[C][C]C([C])([C])[C];83.0856:[C]1[C][C][C][C][C]1;93.0698:[C]1[C][C][C][C]([C]1)[C];95.085:[C]1[C][C][C][C]([C]1)[C];215.0874:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;223.1345:[C]([C])([C]N([C])C([C]C([C])([C])[C])=O)[C]nc=O;225.1497:[C]([C])([C]N([C])C([C]C([C])([C])[C])=O)[C]nc=O;301.1402:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O)[O];302.1437:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O)[O];351.1877:[C]([C])[C][C]=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)C([C]C([C])([C])[C])=O)[C]n2c1=O;354.1959:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)C([C][C]([C])[C])=O)[C]n2c1=O)[O];355.1806:[C]1[C][C][C][C]([C]1)C(=Nc2[c][c]c3[C]4[C][C]([C]N([C]4)C([C])=O)[C]n3c2=O)[O];359.2463:[C]1[C][C][C][C]([C]1)C(=Nc([c][c][c][C]([C])[C][N]C([C]C([C])([C])[C])=O)c=O)[O];360.254:[C]1[C][C][C][C]([C]1)C(=Nc([c][c][c][C]([C])[C][N]C([C]C([C])([C])[C])=O)c=O)[O];389.2704:[C]1[C][C][C][C]([C]1)C(=N[c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]C([C])([C])[C])=O)[c]2)=O)[O] 413.26784198 CNP0278513 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;81.0689:[C6H11-2H]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA TXBZUJVZDHXWHM 353.8435355998805 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;215.0874_55.9;223.1345_87.9;225.1497_55.9;301.1402_999.0;302.1437_186.5;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 17 71 1518 1518_CNP0278513 0.7828109039612192
0.5800542242496595 InChI=1S/C25H35NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19H,11,14H2,1-8H3,(H,26,28) 696.0;896.0;696.0;896.0;796.0;696.0;896.0;1160.0;796.0;696.0;796.0;696.0;696.0;1225.0;1773.0;796.0;696.0;1673.0;796.0;1291.0;796.0;1291.0;1172.0;1574.0;1774.0;1673.0;1573.0;1672.0;1584.0;1224.0;920.0;1172.0;972.0;1324.0;612.0 2 69.0709:[C][C]=C([C])[C];71.0859:[C][C]=C([C])[C];81.0689:[C]([C]=[C])C([C])=[C];83.0856:[C]([C]=[C])C([C])=[C];93.0698:[C](=[C])C([C])=[C][C][C];95.085:[C](=[C])C([C])=[C][C][C];97.1019:[C](=[C])C([C])=[C][C][C];105.0695:[C]([C]=[C][C][C])C([C])=[C];107.0858:[C][C]=[C]C([C])=[C][C][C];109.1004:[C][C]=[C]C([C])=[C][C][C];119.0849:[C]([C]=[C]C([C])=[C])C([C])=[C];121.1012:[C]([C]=[C]C([C])=[C])C([C])=[C];123.0798:[C](=[C])C([C])=[C][C]([C])[C]=O;129.0533:c([c][O])(c([n])O[C])O[C];131.0852:[C]([C]=[C])C([C])=[C][C][c][c][C];133.1007:[C]([C]=[C]C([C])=[C])C([C])=[C][C];135.1163:[C]([C]=[C]C([C])=[C])C([C])=[C][C];145.1011:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c];147.117:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C];159.1178:[C]([C])=C([C])[C][C]([C])[C]=C([C])[C]=[C];161.1332:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C];173.1331:[C]([C])=C([C])[C][C]([C])[C]=C([C])[C]=[C][C];215.0874:[C]([C])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];223.1345:[C]([C]=C([C])[C])[c]c([C])c(c([c]O[C])O[C])[O];225.1497:[C]([C]=C([C])[C])[c]c([C])c(c([c]O[C])O[C])[O];241.1468:[C]([C]=[C]C([C])=[C][C]([C])C(C([C])=[C])=O)C([C])=[C][C][c];243.1637:[C]([C]=[C]C([C])=[C][C]([C])C(C([C])=[C])=O)C([C])=[C][C][c];261.1738:[C]([C]=[C]C([C])=[C])C([C])=[C][C]c(c([C])[c][O])n[c]O[C];339.2232:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c(c([C])[c][O])n[c])=O;341.2373:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c([c][C])n[c]O[C])=O;347.1741:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])c([c][c]n1)[O])=O;351.1877:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];354.1959:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];359.2463:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C][c]nc([c]O[C])O[C])=O;385.2102:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c(c(c(n1)O[C])O[C])[O] 413.2566086 CNP0432472 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H10+2H]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;123.0798:[C8H10O]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C11H14-H]+;147.117:[C11H16-H]+;159.1178:[C12H17-2H]+;161.1332:[C12H18-H]+;173.1331:[C13H19-2H]+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;241.1468:[C17H22O-H]+;243.1637:[C17H22O]+H+;261.1738:[C16H21NO2+H]+H+;339.2232:[C22H28NO2]+H+;341.2373:[C22H31NO2]+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H31NO4]+ UHFFFAOYSA OSVHOYYZVAEGDX 347.47929705344586 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;241.1468_133.2;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;359.2463_146.5;385.2102_59.9 35 71 1518 1518_CNP0432472 0.790309714848843
0.5750357167615563 InChI=1S/C22H32N6O2/c23-21(29)16-5-8-26(9-6-16)22(30)19-13-27-10-7-17(19)11-18(27)12-28-14-20(24-25-28)15-3-1-2-4-15/h3,14,16-19H,1-2,4-13H2,(H2,23,29)/p+1 448.0;1058.0;1813.0;1201.0;1325.0;1201.0;796.0;1226.0;665.0;1964.0;1570.0;1470.0;1370.0;1201.0;1201.0;1256.0;1309.0;1201.0;348.0;1549.0;1449.0;1714.0;1406.0;1306.0 2 69.0709:[C]1[C][C]=[C][C]1;71.0859:[C][C][C][C][C];81.0689:[C]1[C][C]=C([C]1)[c];93.0698:[C]1[C][C]=C([C]1)[c][c];123.0798:[C]([C])C(=[C])c1[c]nnn1;131.0852:[C]([C][C]C(=[N+])[O])[N][C]=O;145.1011:[C]([C][C]([C])C(=[N+])[O])[N][C]=O;157.1027:[C]1[C][C]([C][C]N1[C]=O)C(=[N+])[O];223.1345:[C]1[C][C]([C][C]N1C([C]([C])[C][C][C])=O)C(=[N+])[O];225.1497:[C]1[C][C]([C][C]N1C([C]([C])[C][C][C])=O)C(=[N+])[O];241.1072:[C]1[C][C]2[C][C]([C]n3[c]c([C]=[C])nn3)N1[C][C]2[C]=O;241.1468:[C]1[C][C]=C([C]1)c2[c]n([C][C]3[C][C]([C])[C][C][N]3)nn2;243.1637:[C]1[C][C]=C([C]1)c2[c]n([C][C]3[C][C][C][C]N3[C])nn2;261.1738:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C])=O)[C]=[N+];307.2499:[C]1[C][C]([C][C]N1[C][C]2[C]N3[C][C][C]2[C][C]3[C]n([c])[n])C(=[N+])[O];321.2415:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c])=O)C(=[N+])[O];339.2232:[C]1[C][C]=C([C]1)[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N4[C][C][C][C][C]4)=O;341.2373:[C]1[C][C]=C([C]1)[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N4[C][C][C][C][C]4)=O;351.1877:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C]=[C])nn4)=O)[C]=[N+];354.1959:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C]=[C])nn4)=O)[C][O];355.1806:[C]([C])=[C]c1[c]n([C][C]2[C][C]3[C][C]N2[C][C]3C([N][C][C][C]C(=[N+])[O])=O)nn1;359.2463:[C]([C])=C([C][C])c1[c]n([C][C][C][C][C]C(N2[C][C][C]([C][C]2)C(=[N+])[O])=O)nn1;360.254:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c]c([C]=[C])[n])=O)C(=[N+])[O];389.2704:[C]([C])[C][C]c1[c]n([C][C]2[C][C]([C][C][N]2)[C]C(N3[C][C][C]([C][C]3)C(=[N+])[O])=O)nn1 413.26595071609006 CNP0210923 C22H33N6O2+ 69.0709:[C5H7+H]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H7+H]+H+;93.0698:[C7H8]+H+;123.0798:[C6H6N3+2H]+H+;131.0852:[C5H8N2O2+2H]+H+;145.1011:[C6H10N2O2+2H]+H+;157.1027:[C7H12N2O2]+H+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;241.1072:[C13H15N4O-2H]+;241.1468:[C14H19N4-2H]+;243.1637:[C14H20N4-H]+;261.1738:[C15H23N3O]+;307.2499:[C16H26N5O+2H]+H+;321.2415:[C17H26N4O2+2H]+H+;339.2232:[C21H30N3O-H]+;341.2373:[C21H30N3O]+H+;351.1877:[C19H25N6O-2H]+;354.1959:[C19H24N5O2]+;355.1806:[C18H25N6O2-2H]+;359.2463:[C19H27N5O2+H]+H+;360.254:[C19H27N5O2+2H]+H+;389.2704:[C20H30N6O2+2H]+H+ UHFFFAOYSA ZZEORJONCYAAAH 344.47297905536675 69.0709_95.9;71.0859_66.6;81.0689_129.2;93.0698_159.8;123.0798_55.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0210923 0.7746743981251535
0.5740442139962334 InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3 1392.0;1392.0;1144.0;1392.0;1044.0;1144.0;1392.0;1244.0;1044.0;1144.0;1256.0;1056.0;1056.0;1244.0;1044.0;1144.0;1244.0;1044.0;1256.0;1056.0;1256.0;1256.0;960.0;570.0;613.0;808.0;1256.0;1520.0;696.0 2 69.0709:[C]([C])[C]([C])[C];81.0689:[C]1[C]=[C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];93.0698:[C]1[C]=[C]C([C])([C])[C]1;95.085:[C]1[C]=[C]C([C])([C])[C]1;97.1019:[C]([C])[C]([C])[C][C][C];105.0695:[C]1[C]=[C]C([C])([C][C])[C]1;107.0858:[C]1[C]=[C]C([C])([C][C])[C]1;109.1004:[C]1[C]=[C]C([C])([C][C])[C]1;119.0849:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.0798:[C]1[C][C]([C]C(=[C])[C]1[C])[O];131.0852:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;133.1007:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;135.1163:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;145.1011:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;147.117:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;159.1178:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.1332:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1331:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;243.1637:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.1738:[C]([C])[C]1[C]2[C][C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]1;339.2232:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C]=[N])OC([C])=O;341.2373:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C][C])OC([C])=O;354.1959:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C]=NOC([C])=O)[O];359.2463:[C]1[C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C]C3=[C])[O];360.254:[C]1[C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]([C]([C])[C]12)C3([C])[C][C][C]([C][C]3)[O];385.2102:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])C(=[C][C][C]3[C]12)C([C])=NOC([C])=O;389.2704:[C]([C][C]([C])OC([C])=O)[C]([C])[C]1[C][C]C([C])(C(=[C])C([C])=NOC([C])=O)[C]([C])[C]1[C] 413.2566086 CNP0341554 C25H35NO4 69.0709:[C5H8]+H+;81.0689:[C6H7+H]+H+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H11+H]+H+;119.0849:[C9H13-2H]+;121.1012:[C9H13]+;123.0798:[C8H11O]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H13+H]+H+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H17-2H]+;161.1332:[C12H17]+;173.1331:[C13H19-2H]+;243.1637:[C17H25O-2H]+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C23H32O2]+H+;354.1959:[C22H29NO3-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA IYRSSYWRXNNHCW 343.879023060362 69.0709_95.9;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;354.1959_62.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 29 71 1518 1518_CNP0341554 0.8020344539489477
0.5729401569443014 InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(29)25-9-6-17(11-19(24)25)15(2)22(25)30-16(3)28/h13,17-22,29H,2,5-12H2,1,3-4H3 1392.0;796.0;1492.0;1392.0;1392.0;1392.0;1492.0;1392.0;1392.0;708.0;1056.0;696.0;1156.0;1449.0;1392.0;1256.0;796.0;1144.0;1160.0;1509.0;696.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C][C])[C][C];81.0689:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C][C][C]([C][C])[C]=[C];95.085:[C][C][C]([C][C])[C]=[C];97.1019:[C]([C][C])[C]([C])[C][C];119.0849:[C]1[C][C]2[C][C][C]1[C]C2=[C];121.1012:[C]1[C][C]2[C][C][C]1[C]C2=[C];123.0798:C([C])([C][C]C([C])([C])[C])=O;129.0533:C([C])(=O)O[C][C]([C])[C][O];223.1345:[C]1[C][C]2[C][C]C1([C]([C])[O])[C](C2=[C])OC([C])=O;261.1738:[C]([C])C12[C]=N[C]([C]C([C])=O)C([C])([C])[C]2[C][C]([C][C]1)[O];339.2232:[C]1[C][C]C23[C]=N[C]([C][C]=O)C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5)[O];341.2373:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C]([C]4[C][C][C]([C][C]24)[C]=[C])[O];351.1877:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)[C]([C])[C]4[C][C]C13[C](C2=[C])OC([C])=O;354.1959:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5O[C]=O)[O];355.1806:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C][C]=O)[C]([C])[C]4[C][C](C13[C](C2=[C])OC([C])=O)[O];359.2463:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)[C][C]5OC([C])=O)[O];360.254:[C]1[C][C][C]2[C]([C][C](C34[C][C][C]([C][C]23)C(=[C])[C]4OC([C])=O)[O])C1([C])[C]([C])[N];385.2102:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)C([C])([C])[C]4[C][C](C13[C](C2=[C])OC([C])=O)[O];389.2704:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C](C4([C][C][C][C][C]24)[C]OC([C])=O)[O] 413.2566086 CNP0424514 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H9]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;119.0849:[C9H11]+;121.1012:[C9H11+H]+H+;123.0798:[C8H12O-H]+;129.0533:[C6H8O3]+H+;223.1345:[C13H18O3]+H+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA HBYCKZGWOOBEHA 343.21764184413433 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;223.1345_87.9;261.1738_89.2;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 22 71 1518 1518_CNP0424514 0.7911595342532681
0.5674265047567241 InChI=1S/C24H35N3O3/c1-14(22(29)26-16-7-8-16)17-9-11-24(3)12-10-18(15(2)20(24)21(17)28)27-23(30)19-6-4-5-13-25-19/h4-6,13-18,20-21,28H,7-12H2,1-3H3,(H,26,29)(H,27,30) 1001.0;1324.0;1101.0;1492.0;1392.0;1492.0;1392.0;1201.0;1001.0;1201.0;1244.0;1156.0;1201.0;1201.0;1201.0;796.0;1256.0;1056.0;1156.0;2022.0;1573.0;613.0;2038.0;1073.0;853.0;613.0;713.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];95.085:[C]([C])[C]([C])[C][C][C];97.1019:[C]([C])[C]([C])[C][C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];123.0798:[C]1[C][C][C]([C]C1([C])[C])[O];129.0533:[c]1[c][c]c([C]=N[C][C])n[c]1;131.0852:[C]([C])([C]([C])[C][O])C(=[N])[O];135.1163:[C]([C])C1([C])[C][C][C][C]([C])[C]1;145.1011:[C][C][C]([C]([C])C(=[N])[O])[C][O];157.1027:[C]1[C][C]1N=C([C]([C])[C][C][O])[O];223.1345:[c]1[c][c]c([C]=N[C]2[C][C]C([C])([C])[C][C]2[C])n[c]1;225.1497:[c]1[c][c]c([C]=N[C]2[C][C]C([C])([C])[C][C]2[C])n[c]1;241.1468:[c]1[c][c]c(C(=N[C]2[C][C][C]([C])[C]([C]2[C])[C])[O])n[c]1;243.1637:[c]([c][c][c]C(=N[C]1[C][C]C([C])([C][C])[C][C]1[C])[O])[c];261.1738:[c]([c])[c]C(=N[C]1[C][C]C2([C])[C][C][C][C]([C]2[C]1[C])[O])[O];307.2499:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])[O];321.2415:[c]([c])[c]C(=N[C]1[C][C]C2([C])[C][C][C]([C]([C])[C][O])[C]([C]2[C]1[C])[O])[O];341.2373:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C][C]3[C]2[C])[O])n[c]1;355.1806:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]C(=[N])[O])[C]([C]3[C]2[C])[O])[O])n[c]1;359.2463:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C]([C]3[C]2[C])[O])[O])n[c]1;360.254:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C]([C]3[C]2[C])[O])[O])n[c]1;389.2704:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([c]n[c][c])[O])[O] 413.26784198000007 CNP0263110 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;129.0533:[C8H6N2-H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H17-2H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;223.1345:[C15H17N2-2H]+;225.1497:[C15H17N2]+;241.1468:[C15H18N2O-H]+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;307.2499:[C18H30N2O2]+H+;321.2415:[C19H28NO3+2H]+H+;341.2373:[C21H27N2O2+H]+H+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA FIOZCXRYDYBTDB 339.9147092798298 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 27 71 1518 1518_CNP0263110 0.7753561041470233
0.5497299264016411 InChI=1S/C24H35N3O3/c1-14(22(29)26-17-4-5-17)18-6-10-24(3)11-7-19(15(2)20(24)21(18)28)27-23(30)16-8-12-25-13-9-16/h8-9,12-15,17-21,28H,4-7,10-11H2,1-3H3,(H,26,29)(H,27,30) 1001.0;1325.0;1101.0;1156.0;1492.0;1392.0;2022.0;1572.0;1492.0;1392.0;305.0;1201.0;1191.0;1001.0;1073.0;1201.0;1244.0;1201.0;1201.0;1201.0;796.0;853.0;613.0;713.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];95.085:[C]([C])[C]([C])[C][C][C];97.1019:[C]([C])[C]([C])[C][C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];123.0798:[C]1[C][C][C]([C]C1([C])[C])[O];131.0852:[C]([C])([C]([C])[C][O])C(=[N])[O];135.1163:[C]([C])C1([C])[C][C][C][C]([C])[C]1;145.1011:[C][C][C]([C]([C])C(=[N])[O])[C][O];157.1027:[C]1[C][C]1N=C([C]([C])[C][C][O])[O];241.1468:[C]1[C][C]([C]([C])[C]([C])[C]1[C])[N]C(c2[c][c]n[c][c]2)=O;243.1637:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)[N]C(c([c][c])[c][c])=O;261.1738:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c([c])[c])=O)[O];307.2499:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])[O];321.2415:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N][C])[O];341.2373:[C]1[C][C]([C]([C])[C][O])[C][C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O;355.1806:[C]1[C][C]([C]C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];359.2463:[C]1[C][C]([C]([C])[C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];360.254:[C]1[C][C]([C]([C])[C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];389.2704:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N]C([c][c][c][n])=O)[O] 413.26784198000007 CNP0068101 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H17-2H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;241.1468:[C15H18N2O-H]+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;307.2499:[C18H31N2O2]+;321.2415:[C19H31N2O2+H]+H+;341.2373:[C21H27N2O2+H]+H+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA ZXYQMMKJDNWTJD 329.31364070726687 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0068101 0.7662126791818179
0.4573666870115699 InChI=1S/C25H35NO4/c1-5-12(2)20(28)30-19-13(3)14-9-15-18-23-8-6-7-22(4)11-26(18)25(29,21(22)23)10-24(15,19)17(23)16(14)27/h12,14-19,21,27,29H,3,5-11H2,1-2,4H3 1103.0;796.0;1203.0;1449.0;1349.0;1244.0;1492.0;1392.0;1349.0;1449.0;1349.0;1539.0;1256.0;1044.0;448.0;1449.0;1392.0;348.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C])C([C])([C])[C];83.0856:[C]([C])C([C])([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C][C])C([C])([C])[C];107.0858:[C]1[C][C][C][C]C1([C])[C];109.1004:[C]1[C][C][C][C]C1([C])[C];123.0798:[C]([C])[C]([C])[C]O[C][C]=[C];223.1345:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C][C]([C][C]1[C])[O];261.1738:[C]1[C][C]C23[C]4[C]([C][C][C]5[C]2N6[C][C]1[C]3C6([C][C]54)[O])[O];351.1877:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C]2[C][C]3[C]4[C]5[C]([C]2)C31[C]C6([C]5[C]([C])[C]N46)[O];354.1959:[C]1[C][C]C23[C]C45[C]C6([C]3C1([C])[C]N6[C]2[C]5[C][C]C(=[C])[C]4OC([C][C])=O)[O];355.1806:[C]1[C][C]C23[C]4[C]([C]5[C][C]6[C]2N7[C]C1([C])[C]3C7([C]C64[C](C5=[C])O[C]=O)[O])[O];359.2463:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C]2[C][C]3[C]4[C]([C][C][C][C]([C])[C][N]4)[C]([C]2[O])[C]31;385.2102:[C]1[C][C]C23[C]4[C]([C]5[C][C]6[C]2N7[C]C1([C])[C]3C7([C]C64[C](C5=[C])OC([C][C])=O)[O])[O];389.2704:[C]([C])[C]([C])C(=O)O[C]C12[C]C3([C]4C5([C])[C][C][C]C64[C]2[C]([C][C][C]1[C]6N3[C]5)[O])[O] 413.2566086 CNP0424917 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;123.0798:[C8H12O-H]+;223.1345:[C13H18O3]+H+;261.1738:[C16H20NO2+2H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA KDZCBNHGQWWORK 273.98379022930976 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;123.0798_55.9;223.1345_87.9;261.1738_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 18 71 1518 1518_CNP0424917 0.7371130330453872
1.0 InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h6-7,9-10,12-13,15-16,20-21,27,29-30H,2-5,8,11,14,17-19H2,1H3 696.0;348.0;348.0;448.0;1772.0;1584.0;348.0 2 123.1173:[C]([C])[C][C][C]=[C][C][C]=[C];301.1408:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;302.1441:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;303.1476:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;331.2182:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c([c][O])[c][O])=O;339.2175:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c([c])[c][O])=O;342.1693:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O 412.261359632 CNP0356924 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H25O4]+H+ UHFFFAOYSA YTHCLWOOCGCXRD 222.0205165384707 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0356924 0.687081017428819
0.8468623889257584 InChI=1S/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28) 973.0;665.0;448.0;796.0;896.0;348.0;348.0 2 123.1173:[C]([C][C][C][C])[C][C]([C])[C];239.126:C(=[C])([C])[C][C](C(C1([C][O])[C]O1)=O)N=C([C][C])[O];301.1408:C(=[C])([C])[C][C](C(C1([C][O])[C]O1)=O)N=C([C]([C][O])N=[C][O])[O];302.1441:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[O];303.1476:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[O];339.2175:[C]([C][C][C]C(=N[C]([C][O])C(=N[C]([C]C(=[C])[C])[C]=O)[O])[O])[C][C]([C])[C];342.1693:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C]C(=[C])[C])C(C1([C][O])[C]O1)=O)[O])[O] 412.257336872 CNP0238006 C21H36N2O6 123.1173:[C9H15]+;239.126:[C12H16NO4]+H+;301.1408:[C13H19N2O6+H]+H+;302.1441:[C13H20N2O6+H]+H+;303.1476:[C13H20N2O6+2H]+H+;339.2175:[C18H31N2O4]+;342.1693:[C16H25N2O6]+H+ UHFFFAOYSA XMRSQXUAYNXWEE 188.02082502630012 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0238006 0.6352115979436029
0.7630598120354755 InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3 348.0;896.0;712.0;612.0;612.0;1144.0;1408.0;448.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];190.0187:[C]([C]=[C][C])C=1C(C(=[C]C(C1[O])=O)[O])=O;301.1408:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;302.1441:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;303.1476:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;331.2182:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(C(C(=[C])[O])=O)=[C][O];339.2175:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=C(C([C])=O)[O])=[C][C];342.1693:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O)=C([C])[C] 412.261359632 CNP0127906 C26H36O4 123.1173:[C9H15]+;190.0187:[C10H8O4-2H]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA FXIRKSMTDSBFCE 169.41493361786462 123.1173_2.6;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0127906 0.8283524528251057
0.7522272343343187 InChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(29)20(12-11-17(3)4)23(28)22-21(27)15-19(6)30-25(22)26/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3 348.0;712.0;612.0;612.0;1144.0;1268.0;448.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];301.1408:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];302.1441:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];303.1476:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];331.2182:[C]([C])C([C])=[C][C]C1([C])C(C([C][C]=C([C])[C])=C([C]=C1O[C]([C])[C])[O])=O;339.2175:[C]([C][C]C([C])=[C][C]C1([C])C(C([C][C]=C([C])[C])=[C]C([C]=O)=[C]1)=O)=C([C])[C];342.1693:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C]=C([C])[C])C1=O)=O)[O] 412.261359632 CNP0172889 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H28O2+2H]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA ISUDURLJZPCYDL 167.00987912121067 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0172889 0.6514753842960299
0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-23(28)19-25(29)26(21)30-24(16-20)18-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C]c([c])[c];172.0086:[c]1[c]c([c]c([c]1)Oc([c])c([c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)O[c]c([c][c][O])[O])[O];190.0187:[c]1[c]c([c]c(c1O[c][c]c([c])[O])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c][c]c([c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c][c]c([c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1Oc([c])[c]c([c])[O])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2c([C][C][C][C][C][C]1)[c][c][c]c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1Oc2[c]c([C][C])[c]c([c]2)[O])[O])[O] 412.261359632 CNP0173380 C26H36O4 123.1173:[C9H14]+H+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA PXHGALFZYJSIBC 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0173380 0.582311908654181
0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C][C][c][c];172.0086:[c]1[c]c([c]c([c]1)O[c]c([c][c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)Oc(c([c])[O])[c][O])[O];190.0187:[c]1[c]c(c(c([c]1)[O])O[c][c]c([c])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2c([c][c][c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2c([c][c][c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])Oc([c])[c]c([c])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c(c(c([c]1)[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2[c][c]c([C][C][C][C][C][C]1)[c]c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])Oc2[c]c([C][C])[c]c([c]2)[O])[O] 412.261359632 CNP0253896 C26H36O4 123.1173:[C9H15]+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA ORJQIEGXRFXFHY 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0253896 0.583678405008819
0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-23(28)19-25(26(21)29)30-24(16-20)18-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C]c([c])[c];172.0086:[c]1[c]c([c]c([c]1)Oc([c])c([c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][O])[O];190.0187:[c]1[c]c([c]c(c1[O])O[c][c]c([c])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[O])Oc([c])[c]c([c])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2[c][c][c]c([C][C][C][C][C][C]1)c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[O])Oc2[c]c([C][C])[c]c([c]2)[O])[O] 412.261359632 CNP0393720 C26H36O4 123.1173:[C9H14]+H+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA KFTUVAXQACGJPT 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0393720 0.5829066206305747
0.7489317777123954 InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1920.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C][C][c][c];172.0086:[c]1[c]c(c(c([c]1)[O])-c([c])c([c])[O])[O];189.0157:[c]1[c]c(c(c([c]1)[O])-[c]c([c][c][O])[O])[O];190.0187:[c]1[c]c([c]c(c1-c(c([c])[O])[c][O])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1-c(c([c])[O])c([c])[O])[O])[O];331.2182:[C]([C][C][C][C][C])[C][C][C][C][C][C]c1[c]c([c]c(c1-[c]c([c])[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C]c2[c][c]c(c([c]2)[O])-c([c][C][C][C][C][C][C]1)[c][O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1-c2c([c]c([C][C])[c]c2[O])[O])[O])[O] 412.261359632 CNP0213759 C26H36O4 123.1173:[C9H15]+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA HKKBXNLYXSFUFL 166.27822013978115 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0213759 0.5837440528704045
0.7400367573726427 InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 696.0;696.0;696.0;1144.0;1268.0;448.0 2 301.1408:[C]([C]=C([C])[C])C12[C]=[C]C([C])([C])OC2=C([C])C(=C([C]=O)C1=O)[O];302.1441:[C]1=[C]C([C])([C])OC2=C([C])C(=C(C([C][C]([C])[C])=O)C(C12[C])=O)[O];303.1476:[C]1=[C]C([C])([C])OC2=C([C])C(=C(C([C][C]([C])[C])=O)C(C12[C])=O)[O];331.2182:[C]([C]=C([C])[C])[C]1[C]=[C]C([C])([C])OC1=C([C])C(=[C]C([C][C]([C])[C])=O)[O];339.2175:[C]([C]=C([C])[C])C=1[C]=C(C([C][C]([C])[C])=O)C(C([C][C]=C([C])[C])([C]=[C])[C]1)=O;342.1693:[C]([C]=C([C])[C])C12[C]=[C]C([C])([C])OC2=[C]C(=C(C([C][C]([C])[C])=O)C1=O)[O] 412.261359632 CNP0111062 C26H36O4 301.1408:[C18H20O4]+H+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H28O2+2H]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA WOAGFYGUGHOSMR 164.30334312932905 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0111062 0.6551631637281154
0.7260644739355995 InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3 796.0;696.0;796.0;896.0;1144.0;1451.0;448.0 2 123.1173:[C]([C]=C([C])[C])[C][C]([C])[C];301.1408:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;302.1441:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;303.1476:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;331.2182:[C]1=[C][C]=C(C2([C])[C][C]([C])C([C])([C])[C](C([C]([C])[C])=O)C2=O)OC1([C])[C];339.2175:[C]([C]=C([C])[C])[C]1[C]C2([C])[C]=C([C]=[C])C(C([C][C]([C])[C])(C2=O)C1([C])[C])=O;342.1693:[C]1=[C]C=2C(C3(C([C]([C])[C])=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O 412.261359632 CNP0207380 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA JSVUKSQJGVQKBT 161.2012095434148 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0207380 0.6940107111891041
0.7260644739355995 InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3 796.0;696.0;796.0;896.0;1144.0;1451.0;448.0 2 123.1173:[C]([C]=C([C])[C])[C][C]([C])[C];301.1408:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;302.1441:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;303.1476:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;331.2182:[C]1=[C][C]=C(C2(C([C]([C])[C])=O)C([C]([C])[C][C]([C])C2([C])[C])=O)OC1([C])[C];339.2175:[C]([C]=C([C])[C])[C]1[C]C2([C])C(C([C]=[C])=[C]C([C][C]([C])[C])(C2=O)C1([C])[C])=O;342.1693:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C(C([C]([C])[C])=O)(C2OC1([C])[C])C3=O)=O 412.261359632 CNP0323792 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA BPOCLMQPYBCJEU 161.2012095434148 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0323792 0.6908078871299137
0.7253680567631803 InChI=1S/C26H36O4/c1-10-15(2)12-18(5)23(27)19(6)13-16(3)11-17(4)14-20(7)25-21(8)24(28)22(9)26(29)30-25/h11-16,28H,10H2,1-9H3 1060.0;696.0;796.0;896.0;1060.0;1056.0;612.0 2 123.1173:[C]([C])([C]=C([C])[C]=[C][C])[C];301.1408:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;302.1441:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;303.1476:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;331.2182:[C]([C])[C]([C])[C]=C([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[c]oc=O)=O;339.2175:[C]([C])[C]=C([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[c]c([C])c([c][C])[O])=O;342.1693:[C]([C])([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])C([C][C])=O 412.261359632 CNP0115032 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA MBMSSRCNIQQQTB 161.046590643068 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0115032 0.5826526830405971
0.7170173158142572 InChI=1S/C26H36O4/c1-18-23-20(17-27)16-25(26(23,29)30-3,24(18,2)21-12-8-5-9-13-21)22(28)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21,23,27,29H,1,5,8-9,12-17H2,2-3H3 1144.0;696.0;796.0;696.0;696.0;1684.0;1144.0;696.0 2 123.1173:[C]1[C][C][C][C]([C]1)[C][C]=[C];239.126:C1(=[C])[C]2[C]([C]C(C([C])=O)([C]1[C])C2([O])O[C])[C][O];301.1408:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;302.1441:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;303.1476:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;331.2182:[C]1[C][C][C][C]([C]1)C2([C])C(=[C])[C]3[C]([C]C2(C([C][C][c])=O)C3([O])O[C])[C];339.2175:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]C(=[C])[C]2[C]3[C][C][C][C][C]3)=O;342.1693:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C]([C][O])[C](C(=[C])C2([C])[C])C3([O])O[C])=O 412.261359632 CNP0419351 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H18O4]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA RIDNOZZZTWVLPZ 159.19255482410915 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0419351 0.6212204182402602
0.6657830709239551 InChI=1S/C26H36O4/c1-17-8-7-13-25(4,14-15-26(5)18(2)9-6-10-19(26)3)30-24(17)23(29)21-16-20(27)11-12-22(21)28/h8-9,11-12,16,19,23-24,29H,6-7,10,13-15H2,1-5H3 348.0;1256.0;1156.0;1044.0;1044.0;1144.0;1308.0;1156.0;1044.0 2 123.1173:[C]=1[C][C][C]([C])[C]([C])C1[C];189.0157:[C]1=[C]C([C]=C(C1=O)[C]([C]([C]=[C])[O])[O])=O;190.0187:[C]1=[C]C([C]=C(C1=O)[C]([C]([C]=[C])[O])[O])=O;301.1408:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];302.1441:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];303.1476:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];331.2182:[C]=1[C][C]C([C])([C][C]C2([C])C([C])=[C][C][C][C]2[C])O[C]([C]1)[C]([C][C]=O)[O];339.2175:[C]=1[C][C]C([C])([C][C]C2([C])C([C])=[C][C][C][C]2[C])O[C](C1[C])[C][C]=[C][C]=O;342.1693:[C]=1[C][C]C([C])([C][C][C]([C])C([C])=[C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O] 412.261359632 CNP0431693 C26H36O4 123.1173:[C9H15]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H25O4]+H+ UHFFFAOYSA MUKSRTCAYFCPJK 147.81750130910578 123.1173_2.6;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 9 16 1526 1526_CNP0431693 0.7288616515374805
0.6531671160747339 InChI=1S/C22H32N6O2/c1-30-15-14-27(16-19-10-7-13-26-12-6-5-11-20(19)26)22(29)21(28-17-23-24-25-28)18-8-3-2-4-9-18/h2-4,8-9,17,19-21H,5-7,10-16H2,1H3 1044.0;696.0;2077.0;1977.0;1772.0;1123.0;1013.0 2 239.126:[C]([C])[C][C]N([C][C]O[C])C([C]n1[c]nnn1)=O;301.1408:[c]1[c][c][c]c([c]1)[C](C(N([C][C]O[C])[C][C][C])=O)n2[c]nnn2;302.1441:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C]([c][c])n2[c]nnn2)=O;303.1476:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C]([c][c])n2[c]nnn2)=O;331.2182:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([c][c][c])n3[c]nnn3)=O;339.2175:[c]1[c][c][c]c([c]1)[C](C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)n([c][n])[n];342.1693:[c]1[c][c][c]c([c]1)[C](C(N([C][C][O])[C][C]2[C][C][C][N][C]2)=O)n3[c]nnn3 412.2586742640001 CNP0279557 C22H32N6O2 239.126:[C10H16N5O2]+H+;301.1408:[C15H19N5O2]+;302.1441:[C14H20N6O2-2H]+;303.1476:[C14H20N6O2-H]+;331.2182:[C17H24N6O+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA LSDQYVGCUAPKNN 145.01650049685566 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0279557 0.5525850196646415
0.6520345439022652 InChI=1S/C26H36O4/c1-19(14-15-23-20(2)10-8-16-26(23,3)4)9-6-11-21(18-27)12-7-13-22-17-24(28)30-25(22)29-5/h7,9,12-13,17-18,25H,6,8,10-11,14-16H2,1-5H3 348.0;908.0;960.0;960.0;1060.0;1508.0;1056.0;696.0 2 123.1173:[C]1[C][C]C([C])([C])[C]=C1[C];190.0187:[C]([C]=[C]C1=[C]C(=O)O[C]1[O])=C([C])[C]=O;301.1408:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];302.1441:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];303.1476:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];331.2182:[C]([C][C][C]=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])=C([C])[C][C][C]C([C])([C])[C];339.2175:[C]([C][C][C]=[C][C]=[C][C]=[C]C(=O)[O])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];342.1693:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C]=C([C])[C] 412.261359632 CNP0434564 C26H36O4 123.1173:[C9H15]+;190.0187:[C10H8O4-2H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA UKFUINKTZXCESL 144.7650462381071 123.1173_2.6;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0434564 0.6289895287581313
0.6462200168954617 InChI=1S/C24H33N3O3/c1-29-22-9-7-17(8-10-22)23-15-21(27-30-23)13-19-16-25-12-11-18(19)14-24(28)26-20-5-3-2-4-6-20/h7-10,15,18-20,25H,2-6,11-14,16H2,1H3,(H,26,28)/p+1 808.0;958.0;958.0;1058.0;1224.0;1256.0;696.0 2 239.126:[c]1[c]c([c][c][c]1)-c2[c]c([C][C]3[C][N+][C][C][C]3)no2;301.1408:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;302.1441:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;303.1476:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;331.2182:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C][N+][C][C]2[C]c3[c]c(-[c][c])on3)[O];339.2175:[C]1[C][C][C][C]([C]1)N=C([C][C]([C])[C][C]c2[c]c(-c3[c][c][c][c][c]3)on2)[O];342.1693:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]3[C][N+][C][C][C]3[C]C(=N[C])[O])no2 412.25946836809 CNP0055608 C24H34N3O3+ 239.126:[C15H16N2O-H]+;301.1408:[C16H19N3O3]+;302.1441:[C16H19N3O3]+H+;303.1476:[C16H19N3O3+H]+H+;331.2182:[C19H28N3O2]+H+;339.2175:[C21H24N2O2+2H]+H+;342.1693:[C19H24N3O3]+ UHFFFAOYSA SPZWHAOAONDXGB 143.47410194862968 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0055608 0.5506676019133606
0.6308371124934433 InChI=1S/C22H32N6O2/c1-16(29)26-10-12-27(13-11-26)19-14-17(7-8-23-19)20-24-21(30-25-20)18-6-5-9-28(18)15-22(2,3)4/h7-8,14,18H,5-6,9-13,15H2,1-4H3 753.0;1158.0;1058.0;305.0 2 301.1408:[c]1[c]c([c]c(n1)N2[C][C]N([C][C]2)C([C])=O)-c3nc([C][C])on3;302.1441:[c]1[c]c([c]c(n1)N2[C][C]N([C][C]2)C([C])=O)-c3nc([C][N])on3;339.2175:[C]1[C][C]N([C][C]([C])[C])[C]1c2nc(-c3[c][c]nc([c]3)N([C][C])[C][C])no2;342.1693:[C]1[C][C][N][C]1c2nc(-c3[c][c]nc([c]3)N4[C][C]N([C][C]4)C([C])=O)no2 412.258674264 CNP0293626 C22H32N6O2 301.1408:[C15H17N5O2+H]+H+;302.1441:[C14H15N6O2+2H]+H+;339.2175:[C19H26N5O-H]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA WIPGCAPKRMXRNV 140.05878156743162 301.1408_999.0;302.1441_168.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0293626 0.5427028507232174
0.6305504163391596 InChI=1S/C22H32N6O2/c1-22(2,3)14-28-10-4-5-17(28)21-25-20(26-30-21)16-6-9-24-18(13-16)27-11-7-15(8-12-27)19(23)29/h6,9,13,15,17H,4-5,7-8,10-12,14H2,1-3H3,(H2,23,29) 753.0;1158.0;1101.0;305.0 2 301.1408:[c]1[c]c([c]c(n1)N2[C][C][C]([C][C]2)C(=[N])[O])-c3nc([C][C])on3;302.1441:[c]1[c]c([c]c(n1)N2[C][C][C]([C][C]2)C(=[N])[O])-c3nc([C][N])on3;339.2175:[c]1[c]c([c]c(n1)N2[C][C][C][C][C]2)-c3nc([C]([C])[N][C]C([C])([C])[C])on3;342.1693:[C]1[C][C][N][C]1c2nc(-c3[c][c]nc([c]3)N4[C][C][C]([C][C]4)C(=[N])[O])no2 412.258674264 CNP0265776 C22H32N6O2 301.1408:[C15H17N5O2+H]+H+;302.1441:[C14H15N6O2+2H]+H+;339.2175:[C19H26N5O-H]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA APDSKKUQHCXXHJ 139.99512913916797 301.1408_999.0;302.1441_168.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0265776 0.5426653297081314
0.6271923886603311 InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28) 1144.0;1144.0;1044.0;1044.0;1044.0;1592.0;796.0;708.0 2 123.1173:[C][C]=C([C])[C][C][C]=[C][C];239.126:[C]([C]=[C][C]([C][O])O[C]([C]([C])[C])[C]=[C])=[C]C([O])=O;301.1408:[C]([C]=[C][C]1[C]([C]2[C]([C])[C][C]=C([C])[C]2C(=[C])[C]O1)[O])=[C]C([O])=O;302.1441:[C]([C]=[C][C]1[C]([C]2[C]([C])[C][C]=C([C])[C]2C(=[C])[C]O1)[O])=[C]C([O])=O;303.1476:[C]([C]=[C][C]1[C]([C][C](C([C])=[C])C(=[C])[C]([C]([C])[C])O1)[O])=[C]C([O])=O;331.2182:[C]([C])[C]([C])[C](C(=[C])[C]1C([C])=[C][C][C]([C])[C]1)O[C][C]=[C][C]=[C]C([O])=O;339.2175:[C]([C]=[C][C]1[C]([C]2[C]3[C][C]=C([C])[C][C]3[C]=C([C])[C]2C(=[C])[C]([C][C])O1)[O])=[C];342.1693:[C]([C]=[C][C]([C]([C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])[C]1[C]=[C])[O])[O])=[C]C([O])=O 412.261359632 CNP0142057 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H17O4+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H23O4]+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA LBYDPIJWXFEKAF 139.249578099364 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0142057 0.6889820144944261
0.6196061313777644 InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28) 1144.0;1044.0;1044.0;1044.0;1616.0;796.0;708.0 2 123.1173:[C][C]=C([C])[C][C][C]=[C][C];301.1408:[C](=[C][C]=[C][C]1[C]([C])[C][C]=C([C])C1(C2([C])[C]O2)[O])[C]=[C]C(=O)[O];302.1441:[C](=[C][C]=[C][C]1[C]([C])[C][C]=C([C])C1(C2([C])[C]O2)[O])[C]=[C]C(=O)[O];303.1476:[C](=[C][C]=[C][C]C(C([C])=[C])(C1([C])[C]([C]([C])[C])O1)[O])[C]=[C]C(=O)[O];331.2182:[C]([C])[C]([C])[C][C]([C])C1(C([C])=[C][C][C][C]1[C]=[C][C]=[C][C]=[C]C(=O)[O])[O];339.2175:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])C1(C3([C])[C]([C][C])O3)[O])[C]=[C];342.1693:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])C1([C]([C])[O])[O])[C]=[C]C(=O)[O] 412.261359632 CNP0319245 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H23O4]+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA UMJNSMGAKMOMGN 137.5652733388948 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0319245 0.693673246396447
0.6169440886428861 InChI=1S/C26H36O4/c1-5-18(2)24-20(17-27)16-21-22(14-13-19(3)25(21)30)26(24,4)15-11-9-7-6-8-10-12-23(28)29/h5-12,15-16,19,21-22,24-25,27,30H,13-14,17H2,1-4H3,(H,28,29) 1144.0;1044.0;1044.0;1144.0;1508.0;960.0;696.0 2 123.1173:[C]([C])=C([C])[C][C]([C])[C]=[C];301.1408:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];302.1441:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];303.1476:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];331.2182:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C([C])([C]1[C][C][C]([C])[C]([C]1)[O])[C][C][C];339.2175:[C]([C]=[C][C])=[C][C]=[C]C1([C])[C]2[C][C][C]([C])[C]([C]2[C]=C([C][O])[C]1C([C])=[C])[O];342.1693:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C]2[C][C][C][C]([C]2[C]=C([C][O])[C]1)[O] 412.261359632 CNP0363516 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA HQBUFDHCDKVRME 136.97424523584962 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0363516 0.9957306634263519
0.590002784996029 InChI=1S/C26H36O4/c1-15(2)18-14-19-17(11-8-7-10-16(3)27)22(29)24-25(4,5)12-9-13-26(24,6)20(19)23(30)21(18)28/h14-15,24,30H,7-13H2,1-6H3 796.0;1144.0;1244.0;1392.0;1060.0;808.0;696.0 2 123.1173:[C]1[C][C][C]([C])[C]C1([C])[C];301.1408:[C]([C][C]C([C])=O)[C]C1=C2[C]=[C]C(C(=C2C([C])([C])[C]C1=O)[O])=O;302.1441:[C]([C][C]C([C])=O)[C]C1=C2[C]=[C]C(C(=C2C([C])([C])[C]C1=O)[O])=O;303.1476:[C]([C][C]C([C])=O)[C]C1=[C]C(=C([C]=O)[O])C([C])([C][C][C])[C]C1=O;331.2182:[C]([C][C]C([C])=O)[C]C1=C([C])C(=[C][O])C2([C])[C][C][C]C([C])([C])[C]2C1=O;339.2175:[C]([C])[C]C1=C2[C]=C([C]([C])[C])C([C]=C2C3([C])[C][C][C]C([C])([C])[C]3C1=O)=O;342.1693:[C]([C][C]C([C])=O)[C]C1=C2[C]=C([C]([C])[C])C(C(=C2C([C])([C])[C]C1=O)[O])=O 412.261359632 CNP0295481 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H19O4+H]+H+;302.1441:[C18H19O4+2H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA JHGIEZQSVFKEJE 130.99272308395462 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0295481 0.7220789092915857
0.5488178594961821 InChI=1S/C26H36O4/c1-15(27)30-20-13-17-18-8-7-16-14-29-23(28)21(16)25(18,4)12-9-19(17)26(5)11-6-10-24(2,3)22(20)26/h13,18-20,22H,6-12,14H2,1-5H3 796.0;1392.0;1392.0;1392.0;1668.0;708.0;696.0 2 123.1173:[C]1[C][C][C]([C])[C]C1([C])[C];301.1408:[C]1[C][C]C(=[C][C]([C])OC([C])=O)[C]([C])C1([C])C2=C([C])[C]OC2=O;302.1441:[C]1[C][C]C(=[C][C]([C])OC([C])=O)[C]([C])C1([C])C2=C([C])[C]OC2=O;303.1476:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C]([C][C]([C])[C])OC([C])=O)=O;331.2182:[C]([C][C][C][O])[C]C1=[C][C]([C]2C([C])([C])[C][C][C]C2([C])[C]1[C])OC([C])=O;339.2175:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C]([C]C4([C])[C])OC([C])=O)[C]13)=O 412.261359632 CNP0434789 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA UZMAAQCIFZIXAS 121.8488246508802 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0434789 0.8385862043772768
0.5416870341635289 InChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1144.0;348.0;1492.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;302.1441:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;303.1476:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;331.2182:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C]O[C]=O)[C]13)[C][C]=O;339.2175:[C]1[C]=C([C]=O)[C]([C]=O)C2([C])[C][C][C]3C(=[C][C][C]4[C]([C])[C][C][C]C34[C])[C]12;342.1693:[C]([C]=C1[C]([C])C([C])([C][C][C]1)[C]([C]=O)C(=[C])[C]=O)[C][C]([C])[C]OC([C])=O 412.261359632 CNP0369945 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA TYAAQNFJICIASZ 120.26563512717892 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0369945 0.8583567286764676
0.5404602719793038 InChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h6-7,19-22H,5,8-15H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1404.0;348.0;1492.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;302.1441:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;303.1476:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;331.2182:[C]([C]=[C][C][O])[C]C1=[C][C][C]2C([C])([C][C][C]C2([C])[C]1[C])[C]OC([C])=O;339.2175:[C]1[C]=C2[C]OC([C]2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]([C]=C1[C]([C])C([C])([C][C][C]1)[C]2C(=[C])[C]OC2=O)[C][C]([C])[C]OC([C])=O 412.261359632 CNP0430626 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA KBLMWKUJRWQIBA 119.9932687533674 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0430626 0.7519375636041133
0.5399310011941477 InChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h7,19-21H,5-6,8-15H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1668.0;348.0;1392.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;302.1441:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;303.1476:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;331.2182:[C]([C][C][C][O])[C]C1=[C][C][C]2C([C])([C][C][C]C2([C])[C]1[C])[C]OC([C])=O;339.2175:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]1[C]=C2[C]C([C])([C][C][C]2[C]([C])[C]1[C]([C])[C]OC([C])=O)C3=[C][C]OC3=O 412.261359632 CNP0433863 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA RYESOEGRPGIGRS 119.8757597802583 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0433863 0.8909658173130374
0.532844148933803 InChI=1S/C26H36O4/c1-5-17(2)25-26(4,30-25)24-18(3)14-20-15-19(16-27)12-13-21(20)22(24)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24-25,27H,5,13,15-16H2,1-4H3,(H,28,29) 1504.0;1404.0;1404.0;1492.0;796.0;708.0 2 301.1408:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];302.1441:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];303.1476:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];331.2182:[C]([C])[C]([C])[C]1C([C])([C](C([C])=[C][C][C])[C][C]=[C][C]=[C][C]=[C]C(=O)[O])O1;339.2175:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C][C]2[C]=C([C])[C]1C3([C])[C]([C][C])O3)[C][O])[C]=[C];342.1693:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C][C]2[C]=C([C])[C]1[C]([C])[O])[C][O])[C]=[C]C(=O)[O] 412.261359632 CNP0192891 C26H36O4 301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA YSJJFYALBLUMAV 118.30233318078476 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0192891 0.7220819327075987
0.5301822905164544 InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29) 1044.0;1492.0;1392.0;1392.0;1672.0;796.0;1756.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];302.1441:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];303.1476:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];331.2182:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]C4([C])[C]3[C][c][c]O4)[C]12)C(=O)[O];339.2175:[c]1[c]c([c]c2[C][C]3C4([C])[C][C][C]C([C])([C][C][C])[C]4[C][C]C3([C])Oc12)[O];342.1693:[C]([C][C][C]([C])C(=O)[O])C1([C])[C][C][C]C2([C])[C]1[C]c([c]c([c])[O])c([c])O2 412.261359632 CNP0193518 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA SSYYQRHNVQFDDJ 117.71134600001274 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0193518 0.5258335825380847
0.5300131432722797 InChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3 1439.0;1492.0;1392.0;1392.0;1392.0;1056.0;1392.0 2 123.1173:[C]1[C][C]C([C])([C])[C][C]1[C];301.1408:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;302.1441:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;303.1476:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;331.2182:[C]([C][C]C([C])([C])C([C])=O)[C]([C])C1([C])[C][C]C2([C]([C])[C]C(=O)O2)C1=[C];339.2175:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C](C([C]=C4C3([C])[C][C][C]4[C])=O)C12[C])=O;342.1693:[C]([C][C]=O)C1([C])[C][C][C]C2([C])[C]1C([C]=C([C]2[C])[C]3[C]([C])[C]C(=O)O3)=O 412.261359632 CNP0416002 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA TUVXZFRJBJGPCX 117.67379184149002 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0416002 0.8401100952899642
0.5264930496498327 InChI=1S/C26H36O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-22,27-28H,4,7-12,14-15H2,1-3H3 1492.0;1392.0;1392.0;1672.0;1144.0;1392.0 2 301.1408:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];302.1441:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];303.1476:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];331.2182:[C]1[C][C]C23[C]O[C](C1([C])[C]3[C][C][C]4[C]2[C][C]C5([C])[C]4[C][c][c]O5)[O];339.2175:[c]1[c]c([c]c2[C][C]3[C]4[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12)[O];342.1693:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C]4[C]O[C]([C]([C])[C]4)[O])[O] 412.261359632 CNP0078694 C26H36O4 301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA CZBILTFRGJCVGE 116.89225883717054 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0078694 0.519340884439342
0.5162408933330545 InChI=1S/C22H32N6O2/c1-17-23-24-25-28(17)21-11-4-3-9-19(21)22(29)27(14-15-30-2)16-18-8-7-13-26-12-6-5-10-20(18)26/h3-4,9,11,18,20H,5-8,10,12-16H2,1-2H3 696.0;1582.0;1123.0;1001.0 2 301.1408:[c]1[c][c]c(c([c]1)-n2c([C])nnn2)C(N([C][C]O[C])[C][C][C])=O;331.2182:[c]1[c][c]c(c([c]1)-[n])C(N([C][C][O])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;339.2175:[c]1[c][c]c(c([c]1)-n(c([C])[n])[n])C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;342.1693:[c]1[c][c]c(c([c]1)-n2[c]nnn2)C(N([C][C]O[C])[C][C]3[C][C][C][N][C]3)=O 412.258674264 CNP0180733 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H26N3O2+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA BGSWAJQPVBIKKV 114.61606979608632 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0180733 0.5085116373464581
0.5162408933330545 InChI=1S/C22H32N6O2/c1-17-23-24-25-28(17)20-10-8-18(9-11-20)22(29)27(14-15-30-2)16-19-6-5-13-26-12-4-3-7-21(19)26/h8-11,19,21H,3-7,12-16H2,1-2H3 696.0;1582.0;1123.0;1001.0 2 301.1408:[c]1[c]c([c][c]c1-n2c([C])nnn2)C(N([C][C]O[C])[C][C][C])=O;331.2182:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][O])C(c3[c][c]c([c][c]3)-[n])=O;339.2175:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)-n(c([C])[n])[n])=O;342.1693:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C(c2[c][c]c([c][c]2)-n3[c]nnn3)=O 412.258674264 CNP0411674 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H26N3O2+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA MZOYLBUDHGTLRV 114.61606979608632 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0411674 0.5093006715934794
0.5155519431192163 InChI=1S/C22H32N6O2/c1-30-14-13-27(16-20-5-4-12-26-11-3-2-6-21(20)26)22(29)19-9-7-18(8-10-19)15-28-17-23-24-25-28/h7-10,17,20-21H,2-6,11-16H2,1H3 696.0;1775.0;1123.0;1013.0 2 301.1408:[c]1[c]c([c][c]c1C(N([C][C]O[C])[C][C][C])=O)[C]n2[c]nnn2;331.2182:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])C(c2[c][c]c([c][c]2)[C][n])=O;339.2175:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)[C]n([c][n])[n])=O;342.1693:[C]1[C][C][N][C][C]1[C]N([C][C][O])C(c2[c][c]c([c][c]2)[C]n3[c]nnn3)=O 412.258674264 CNP0411839 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H27N3O2+H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA FPAIKKOANXNREN 114.46310871374068 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0411839 0.5076047231781786
0.4892617051362449 InChI=1S/C23H33N5S/c1-16(2)13-24-23(29)25-14-19-11-18-9-10-28(19)15-20(18)22-12-21(26-27(22)3)17-7-5-4-6-8-17/h4-8,12,16,18-20H,9-11,13-15H2,1-3H3,(H2,24,25,29)/p+1 1326.0;1729.0;1629.0;1529.0;2450.0;710.0 2 239.126:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2[c]n[C];301.1408:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];302.1441:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];303.1476:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];331.2182:[c]([c])[c]-[c][c][c][C]1[C]N2[C][C][C]1[C][C]2[C][N]C(=[N+][C][C]([C])[C])[S];342.1693:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N]C(=[N+])[S])nn2 412.25294350809 CNP0171204 C23H34N5S+ 239.126:[C11H19N4S]+;301.1408:[C15H21N5S-2H]+;302.1441:[C15H21N5S-H]+;303.1476:[C15H21N5S]+;331.2182:[C19H28N3S]+H+;342.1693:[C18H22N5S+H]+H+ UHFFFAOYSA GXDXEYZVXXJDSJ 108.62613649684204 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;342.1693_2.6 6 16 1526 1526_CNP0171204 0.4951479101442858
0.3523024547394008 InChI=1S/C22H32N6O2/c1-26(2)12-18-13-28(25-24-18)14-19-10-16-8-9-27(19)15-20(16)22(29)23-11-17-6-4-5-7-21(17)30-3/h4-7,13,16,19-20H,8-12,14-15H2,1-3H3,(H,23,29) 908.0;1672.0;1224.0;908.0 2 239.126:[c]1[c][c]c([C]N=C([C]2[C]N3[C][C][C]2[C][C]3)[O])[c][c]1;301.1408:[C]1[C][C]2[C][C]([C]n3[c][c]nn3)N1[C][C]2C(=N[C][c][c]O[C])[O];331.2182:[C]1[C][C]2[C][C]([C]n3[c]c([C]N([C])[C])nn3)N1[C][C]2C(=N[C][c][c])[O];339.2175:[c]1[c][c]c([C]N=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c][c]nn4)c([c]1)O[C] 412.2586742640001 CNP0011601 C22H32N6O2 239.126:[C15H17N2O-2H]+;301.1408:[C15H20N5O2-H]+;331.2182:[C17H26N6O]+H+;339.2175:[C19H22N5O+2H]+H+ UHFFFAOYSA QPNKSAQUSPIJEX 78.21837297901297 239.126_2.7;301.1408_999.0;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0011601 0.45136919388701446
0.1812621989200317 InChI=1S/C26H36O4/c1-18-13-14-22(29-19(2)27)25(5)23(16-21-17-26(18,25)30-24(21,3)4)28-15-9-12-20-10-7-6-8-11-20/h6-12,18,21-23H,13-17H2,1-5H3 1056.0;2120.0;2020.0;1584.0;708.0;1044.0 2 239.126:C([C])(=O)O[C]C1([C])[C]([C][C]2[C][C]1OC2([C])[C])[O];302.1441:[C](=[C][C]O[C]1[C][C]2[C][C](C1([C])[C]OC([C])=O)OC2([C])[C])[c][c];303.1476:[C](=[C][C]O[C]1[C][C]2[C][C](C1([C])[C]OC([C])=O)OC2([C])[C])[c][c];331.2182:[c]([c])[c][C]=[C][C]O[C]1[C][C]2[C]C3([C]([C])[C][C][C](C13[C])[O])OC2([C])[C];339.2175:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C][C]3[C]C4([C][C][C][C]C24[C])OC3([C])[C];342.1693:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C][C]3[C][C](C2([C])[C]O[C]=O)OC3([C])[C] 412.261359632 CNP0078354 C26H36O4 239.126:[C13H19O4]+;302.1441:[C18H24O4-2H]+;303.1476:[C18H24O4-H]+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H25O4]+H+ UHFFFAOYSA MJGSNPALXVHNAT 40.243927033124464 239.126_2.7;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0078354 0.43399442778028346
0.0670038496974653 InChI=1S/C26H36O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7-8,14-15,18,20H,9-13,16H2,1-6H3 1492.0;1044.0;460.0;696.0;696.0 2 123.1173:[C]([C])[C]1[C]=[C]C([C])([C])[C]1;239.126:[C]1[C][C](C([C])([C]([C][C])[C]1[C])C(=O)O[C])O[C]=O;331.2182:[C]1[C]=C2C3([C])[C][C][C](C([C])([C]3[C][C]C42[C]=[C]C1([C])[C]4)C(=O)O[C])[O];339.2175:[C]1[C]=C2C3([C])[C][C][C]([C]([C])[C]3[C][C]C42[C]=[C]C1([C])[C]4)OC(C([C])=[C])=O;342.1693:[C]1[C]=C2C3([C])[C][C][C](C([C])([C]3[C][C]C42[C]=[C][C]1[C]4)C(=O)O[C])O[C]=O 412.261359632 CNP0169470 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H19O4]+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA PJWZGQUXXYMDML 14.87622931989731 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9;342.1693_2.6 5 16 1526 1526_CNP0169470 0.523664831393917
0.0494642689464516 InChI=1S/C22H32N6O2/c1-26-11-10-24-20(26)14-25-19-8-4-7-18(12-21(29)27(2)16-19)22(30)28(3)15-17-6-5-9-23-13-17/h5-6,9-11,13,18-19,25H,4,7-8,12,14-16H2,1-3H3 348.0;1058.0;2120.0 2 331.2182:[c]1[c][c]n[c]c1[C]N([C])C([C]2[C][C][C][C]([C]N([C])C([C]2)=O)[N][C])=O;339.2175:[c]1[c][c]n[c]c1[C]N([C])C([C]([C][C][C][C]([C])[N][C]c2n[c][c]n2)[C])=O;342.1693:[c]1[c]nc([C][N][C][C]N([C])C([C][C]C(N([C])[C][c][c]n[c])=O)=O)n1[C] 412.258674264 CNP0055005 C22H32N6O2 331.2182:[C18H27N4O2]+;339.2175:[C19H26N5O-H]+;342.1693:[C17H24N6O2-2H]+ UHFFFAOYSA MDLUKUFLIFHNIX 10.982082541689024 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0055005 0.35321514436909746
0.0494642689464516 InChI=1S/C22H32N6O2/c1-26-16-20(24-12-18-13-25-28(3)15-18)8-4-7-19(10-21(26)29)22(30)27(2)14-17-6-5-9-23-11-17/h5-6,9,11,13,15,19-20,24H,4,7-8,10,12,14,16H2,1-3H3 348.0;1058.0;2120.0 2 331.2182:[c]1[c][c]n[c]c1[C]N([C])C([C]2[C][C][C][C]([C]N([C])C([C]2)=O)[N][C])=O;339.2175:[c]1[c][c]n[c]c1[C][N]C([C]([C][C][C][C]([C])[N][C]c2[c]nn([C])[c]2)[C])=O;342.1693:[c]([c]n[c])[C]N([C])C([C][C]C(N([C])[C][C][N][C]c1[c]nn([C])[c]1)=O)=O 412.258674264 CNP0355151 C22H32N6O2 331.2182:[C18H27N4O2]+;339.2175:[C19H26N5O-H]+;342.1693:[C17H24N6O2-2H]+ UHFFFAOYSA BZDGBVLQPXNAEF 10.982082541689024 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0355151 0.35287854558441606
0.0480797293602406 InChI=1S/C26H36O4/c1-15(13-27)22-20(30-17(3)28)12-24(5)21-7-6-18-16(2)19(29)8-9-25(18)14-26(21,25)11-10-23(22,24)4/h8-9,13,15-16,18,20-22H,6-7,10-12,14H2,1-5H3 696.0;708.0;1492.0 2 331.2182:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C]([C])[C]=O)[C]([C]C4([C])[C]13)OC([C])=O;339.2175:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]=O)[C][C]C5([C])[C]14)=O;342.1693:[C](=[C][C]=O)[C]1[C]C1([C])[C]C2([C])[C][C]([C]([C]([C])[C]=O)C2([C])[C])OC([C])=O 412.261359632 CNP0079869 C26H36O4 331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA GLICCCSLJVUODG 10.674686347590498 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0079869 0.7634292410659828
0.0459031367449085 InChI=1S/C26H36O4/c1-23(2)19-13-21(28)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-20(23)27/h7,9,11,15-16,18-19,21,28H,6,8,10,12-14H2,1-5H3 1592.0;1060.0;796.0;1492.0 2 123.1173:[C]1[C][C][C]([C])C(=[C])[C]1[C];331.2182:[C]=1[C][C]([C]2[C]C(=O)O[C]2)C3([C])[C][C][C]4C([C])([C])[C][C][C](C4([C])C13)[O];339.2175:[C]=1[C][C]([C])C2([C])[C][C][C]3C4([C])[C]=[C]C(C([C])([C])[C]4[C][C](C3([C])C12)[O])=O;342.1693:[C]1[C][C]([C]([C])[C]=[C][C]=O)C([C])(C(=[C])C1([C])[C]([C])[C]2[C]C(=O)O[C]2)[C][O] 412.261359632 CNP0132101 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA FXSJHUUWDXXTPT 10.191438130840648 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0132101 0.7969550720660756
0.0448039849210493 InChI=1S/C26H36O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,9,12-13,16,18-22,27-28H,5,7-8,10-11,14H2,1-4H3 1592.0;696.0;1392.0;1504.0 2 123.1173:[C]1[C][C][C]([C])C(=[C])[C]1[C];331.2182:[C]=1[C][C]C2([C])[C][C][C]3C([C])(C12)[C]([C]4[C]5[C]([C][C][C](C35[C])[O])[C]O4)[O];339.2175:[C]1[C][C](C([C])([C]2[C][C]C([C])([C]([C])c3[c][c]o[c]3)C(=[C])[C]2[C])[C][C]1[C])[O];342.1693:[C]1[C][C]2C([C])(C(=[C])C1([C])[C]([C])c3[c][c]o[c]3)[C]([C]([C]C2([C])[C][O])[O])[O] 412.261359632 CNP0079309 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA LZBMDSMLVLGIEW 9.947403875153226 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0079309 0.3916821835358495
0.0443277092996676 InChI=1S/C26H36O4/c1-23(2)19-13-21(28)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-20(23)27/h7,15-16,18-19H,6,8-14H2,1-5H3 1439.0;1392.0;796.0;1492.0 2 123.1173:[C]1[C][C]C([C])([C])[C][C]1[C];331.2182:[C]=1[C][C]([C]2[C]C(=O)O[C]2)C([C])([C][C][C][C]([C])[C][C]C([C]([C])[C])=O)[C]1;339.2175:[C]=1[C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C]C(C3([C])C12)=O)=O;342.1693:[C]1[C][C]([C]([C])[C][C][C]=O)C([C])(C(=[C])C1([C])[C]([C])[C]2[C]C(=O)O[C]2)[C]=O 412.261359632 CNP0131246 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA MBJLOOMSTRIRSW 9.841660915679388 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0131246 0.6850870820022958
0.0438183175493038 InChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3 1639.0;1308.0;696.0;2120.0 2 123.1173:[C]1([C])[C]C(=[C])[C][C]([C])[C]1;331.2182:[C](=[C]C([C])=[C]C([C])=[C][C](C([C][C]([C])[O])=C([C])[C])[C][C][C])C(=O)O[C];339.2175:[C]=[C][C]=[C]C([C])=[C][C]1C([C][C]([C])[O])=C([C])[C]=C2[C][C]([C])C([C]([C])[C]21)=O;342.1693:[C](=[C]C([C])=[C]C([C])=[C][C]([C][C][C]([C])[O])[C][C][C][C]([C])[C]=O)C(=O)O[C] 412.261359632 CNP0073170 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H28O4-2H]+ UHFFFAOYSA CJDQRZHRJWJAGG 9.72856549614318 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0073170 0.6355929549219969
0.0421659793455882 InChI=1S/C26H36O4/c27-20-24(23-11-7-8-12-23)13-5-1-3-9-21(10-4-2-6-14-26(29)30)19-22-15-17-25(28)18-16-22/h2,4,7,11,15-18,20-21,23-24,28H,1,3,5-6,8-10,12-14,19H2,(H,29,30) 696.0;1144.0;348.0 2 123.1173:[C]([C])[C][C][C]1[C]=[C][C][C]1;331.2182:[C]([C][C][C][C][C])[C][C]([C][C]=[C][C][C]C(=O)[O])[C]c1[c][c]c([c][c]1)[O];339.2175:[C]([C][C][C][C]([C]=O)[C]1[C]=[C][C][C]1)[C][C]([C][C]=[C])[C]c2[c][c]c([c][c]2)[O] 412.261359632 CNP0089416 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+ UHFFFAOYSA MQBWZOLUCQBWDP 9.36171251465798 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0089416 0.4321863592547777
0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h9,12,15-18,21H,6-8,10-11,13-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];331.2182:[C]([C][C]C([C])=[C][C])=C([C])[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]C([C])=[C][C][C][c][c])=C([C])[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0152499 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA BIHGKHBYUFVWCB 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0152499 0.3791283098178253
0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h10-11,15-18,21H,6-9,12-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]=C([C])[C])C([C])=[C];331.2182:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]=C([C])[C][C][C][c][c])C([C])=[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0164669 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA XISQJZUEXCAZSO 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0164669 0.37110806886065034
0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h11-12,15-18,21H,6-10,13-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]C([C])=[C])C([C])=[C];331.2182:[C]([C][C]C([C])=[C][C])C([C])=[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]C([C])=[C][C][C][c][c])C([C])=[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0179810 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA XSQCUPIVRSNKHU 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0179810 0.37798007714654897
0.0381102236751725 InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3 696.0;796.0;1730.0;1056.0 2 123.1173:[C]([C][C][C]=[C][C]=[C])[C][C];239.126:[C]([C])[C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;331.2182:[C]([C][C][C]=[C][C]=[C][c])[C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];339.2175:[C]([C][C][C]=[C][C]=[C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]2[C][C]([C])[C]OO2 412.261359632 CNP0268185 C26H36O4 123.1173:[C9H14]+H+;239.126:[C13H20O4-H]+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+ UHFFFAOYSA KEKDEOVVWKTZKA 8.461251545758467 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0268185 0.37521821086541235
0.037457744000869 InChI=1S/C26H36O4/c1-29-25-18-16-22(19-26(25)30-2)15-17-24(28)20-23(27)14-10-5-3-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-13,16,18-19,23,27H,3-5,7,10-11,14-15,17,20H2,1-2H3 1572.0;448.0;1684.0;1584.0 2 123.1173:[C]([C][C][C])[C][C][c][c][c];239.126:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])C([C][C][O])=O;331.2182:[C]([C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O)[C][C][c];339.2175:[C]([C][C][C][C][C][C]C([C][C]c([c])[c][c]O[C])=O)[C][C]c1[c][c][c][c][c]1 412.261359632 CNP0125186 C26H36O4 123.1173:[C9H14]+H+;239.126:[C13H17O4+H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+ UHFFFAOYSA TVLKESAXHGDMCQ 8.316387671438747 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0125186 0.3682078110822406
0.0329619250143898 InChI=1S/C26H36O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,11,14,18-22H,6-10,12-13,15H2,1-4H3 1156.0;1404.0;708.0 2 123.1173:[C][C]=C1[C][C][C][C][C]1[C];331.2182:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]([C])[O])[C]12;339.2175:[C]1[C]=C2[C][C][C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4C5([C])[C]=[C]C(=O)O5)[C]13 412.261359632 CNP0428348 C26H36O4 123.1173:[C9H13+H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+ UHFFFAOYSA DJQATLMJYHINQJ 7.318223617797177 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0428348 1.0
0.0308794182767909 InChI=1S/C24H33N3O3/c1-26(16-13-20-10-6-7-15-25-20)17-14-21-11-12-22(28)23(30-21)24(29)27(2)18-19-8-4-3-5-9-19/h3-10,15,21-23,28H,11-14,16-18H2,1-2H3/p+1 1629.0;1684.0;1439.0 2 239.126:[C]1[C][C]([C][C][N][C])O[C]([C]1[O])C(N([C])[C][c])=O;331.2182:[c]1[c][c]c([C][C]N([C])[C][C][C]2[C][C][C][C](C(N([C])[C][c])=O)O2)[n+][c]1;339.2175:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]O[C][C][C]N([C])[C][C]c2[c][c][c][c][n+]2 412.2594683680901 CNP0033997 C24H34N3O3+ 239.126:[C12H20N2O3-H]+;331.2182:[C19H27N3O2+H]+H+;339.2175:[C21H28N3O]+H+ UHFFFAOYSA QHNXBUKFMBDZSS 6.855864396220621 239.126_2.7;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0033997 0.3535663879526323
0.0292925322367377 InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3 1044.0;1492.0;1091.0 2 123.1173:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;331.2182:[C]([C][C]([C])[C]([C])C1([C])[C]C(C(=C([C]1[C])C([C])=O)[C]([C])[C])=O)C([C])=O;339.2175:[C]1[C][C]([C]([C])[C])C2([C])[C]C(C3=C([C]12)C([C][C]4[C]([C])[C][C][C]C43[C])=O)=O 412.261359632 CNP0176701 C26H36O4 123.1173:[C9H15]+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+ UHFFFAOYSA MRUYIXAKXOAVNW 6.503543137920326 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0176701 0.7270321251335209
0.0247009403597237 InChI=1S/C26H36O4/c27-23-19-13-17-21(25(23)29)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-18-14-20-24(28)26(22)30/h1,3,13-14,17-20,27-30H,2,4-12,15-16H2 796.0;2448.0;1584.0 2 123.1173:[C]([C]=[C])[C][C][C][C][C][C];331.2182:[C]([C]=[C][C][C][C][C][C]c([c])c(c([c])[O])[O])[C][C][C][C][C][C][c][c][O];339.2175:[C]([C]=[C][C][C][C][C][C]c([c])[c][O])[C][C][C][C][C][C]c1[c][c][c][c]c1[O] 412.261359632 CNP0235873 C26H36O4 123.1173:[C9H16-H]+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+ UHFFFAOYSA NAKZWEKDEOZWPV 5.484115537651816 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0235873 0.37466088272298886
0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2 796.0;1584.0 2 123.1173:[C](=[C][C])[C][C][C][C][C][C];339.2175:[C](=[C][C][C][C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0135069 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA SVPVGQFYXVXBRQ 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0135069 0.37333687848424374
0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2 796.0;1584.0 2 123.1173:[C]([C][C][C]=[C][C][C][C])[C];339.2175:[C]([C][C][C]=[C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0221380 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA PFIQXUYXVYYERO 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0221380 0.372182908427321
0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1,3,15-20,27-30H,2,4-14H2 796.0;1584.0 2 123.1173:[C]([C]=[C])[C][C][C][C][C][C];339.2175:[C]([C]=[C][C][C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0276238 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA INRCFVYVWPWZJS 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0276238 0.3767756971321785
1.0 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-30,33,35H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;1604.0;960.0;1268.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1332.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;896.0;796.0;696.0;1144.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];129.0536:[C]([C])([C])C([C]C(=O)[O])=O;137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])C([C](C([C]=[C])=O)[C]=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C([C]1C(C(=[C])OC1=O)=O)=O;195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;199.0894:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C([C]1C(C(=[C])OC1=O)=O)=O;261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])C([C](C([C]=[C])=O)[C]=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C([C]1C(C(=[C])OC1=O)=O)=O;301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C([C]2C(C(=[C])OC2=O)=O)=O;302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C([C]2C(C(=[C])OC2=O)=O)=O;393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]C([C]=[C])=O)=O;414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C([C]3C(C(=[C])OC3=O)=O)=O;431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]C(=O)O[C]=[C])=O;529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C([C]C([C]=[C])=O)=O 586.35056856 CNP0322893 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H17]+;149.0238:[C8H7O3-2H]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H40O4-2H]+;415.2722:[C26H40O4-H]+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA FZSYIFKMFMIEJP 214.86178334708748 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 33 47 1527 1527_CNP0322893 0.8873100713932907
0.9996961217197536 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35,37H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;960.0;708.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1172.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;896.0;796.0;696.0;1156.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C(C1=C(C(=[C])OC1=O)[O])=O;195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;199.0894:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C(C1=C(C(=[C])OC1=O)[O])=O;261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])C(C2=[C]C(=[C])OC2=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(C2=C(C(=[C])OC2=O)[O])=O;302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(C2=C(C(=[C])OC2=O)[O])=O;393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]=C([C]=[C])[O])=O;414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C(C3=C(C(=[C])OC3=O)[O])=O;431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]=C(C(=[C])[O])[O])=O;529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C([C]=C([C]=[C])[O])=O 586.35056856 CNP0343481 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;137.1309:[C10H17]+;149.0238:[C8H5O3]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H18O3+2H]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H40O4-2H]+;415.2722:[C26H40O4-H]+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA RDKPMGJEUBFWAE 214.7964915178733 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 32 47 1527 1527_CNP0343481 0.8744887500273658
0.9765258220006522 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35-36H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;1604.0;960.0;708.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1172.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;1056.0;1156.0;696.0;1144.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];129.0536:[C]([C])([C])C(=[C]C(=O)[O])[O];137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])[C]=C1C(C(=[C])OC1=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C(=C1C(C(=[C])OC1=O)=O)[O];195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];199.0894:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C(=C1C(C(=[C])OC1=O)=O)[O];261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])[C]=C2C(C(=[C])OC2=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C(=C1C(C(=[C])OC1=O)=O)[O];301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(=C2C(C(=[C])OC2=O)=O)[O];302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(=C2C(C(=[C])OC2=O)=O)[O];393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C(=C3C(C(=[C])OC3=O)=O)[O];431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C(=O)O[C]=[C])[O];529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O] 586.35056856 CNP0181255 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H17]+;149.0238:[C8H5O3]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H18O3+2H]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H37O4]+H+;415.2722:[C26H37O4+H]+H+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA VWTZTAGDUMCULM 209.81807959954065 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 33 47 1527 1527_CNP0181255 0.8712381846952351
0.9469246749636426 InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3 708.0;1056.0;696.0;1156.0;1156.0;696.0;808.0;1168.0;1056.0;1168.0;1256.0;796.0;1256.0;1256.0;1156.0;1072.0;1056.0;1156.0;1056.0;1056.0;1504.0;1308.0;1156.0;1056.0;1056.0;696.0;1072.0;1892.0;1268.0;1168.0;1068.0;708.0;1492.0;1628.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C]([C])[C]C([C])=[C];83.0507:C([C])(=[C])C([C])=O;85.1015:[C]([C])([C])[C][C][C];89.0588:[C]([C])([C][O])[C][O];95.0852:[C](=[C][C]=[C][C])[C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]([C])[C]([C])[C][C]([C])[C];129.0536:[C]1([C])[C]([C][C]([O])O[C]1)[O];149.0238:C1([C])=[C][C](C(=O)[O])[C][C]C1=O;163.1472:[C](=[C][C]=[C][C])[C]([C])[C]C([C])=[C][C];166.091:C1([C])=[C][C]C([C]C1=O)(C([C])=[C])[O];191.0222:[C]1=[C][C](C(=O)[O])C([C]C1=O)(C([C])=[C])[O];195.0984:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];196.1042:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];197.0788:C1([C])=[C][C](C(=O)[O])C([C]C1=O)([C][C])[O];197.1151:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];198.0813:[C]1([C])[C]([C]C2([C][C]([C][C]O2)[O])O[C]1)[O];199.0894:[C]1([C])[C]([C]C2([C][C]([C][C]O2)[O])O[C]1)[O];225.149:[C]([C])([C])[C]1[C]([C])[C]([C]C2([C][C][C][C]O2)O1)[O];251.0821:[C](=[C][C]=C([C])C([C][C]=O)([C]C(=O)[O])[O])[C]([C])[C][O];261.1452:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1)=O)[O])[C][C]([C][C])[O];279.118:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1C(=O)[O])=O)[O])[C][C][O];301.141:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1[C]=O)=O)[O])[C][C](C([C])=[C])[O];302.1431:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1[C]=O)=O)[O])[C][C](C([C])=[C])[O];339.2206:[C]([C])[C]([C])[C]1[C]([C])[C]([C]C2([C][C]([C][C]([C][C]=[C][C])O2)O[C]=O)O1)[O];393.2978:[C]([C])[C]([C])[C]1[C]([C])[C]([C]C2([C][C][C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C])[O])O2)O1)[O];394.3015:[C]([C])[C]([C])[C]1[C]([C])[C]([C][C]([C][C]([C][C][C][C]=C([C])[C]([C]([C])[C]=[C][C])[O])[O])O1)[O];413.2666:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;414.2695:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;415.2722:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;429.2372:[C]1=[C][C]=C([C])C2([C]C(C([C])=[C][C]2C(=O)O[C]3[C][C]([C][C]=C([C])[C]([C]1[C])[O])O[C][C]3)=O)[O];431.2765:[C]([C])[C]([C])[C]([C][C])OC1([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O1)O[C]=O)[C];529.4028:[C]([C])[C]([C])[C]1[C]([C])[C]([C][C]([C][C][C][C][C][C]=C([C])[C]([C]([C])[C]=[C][C]=C([C])C2([C]C(C([C])=[C][C]2)=O)[O])[O])O1)[O] 586.35056856 CNP0052701 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H8]+H+;83.0507:[C5H6O]+H+;85.1015:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H14-H]+;109.1018:[C8H14-H]+;129.0536:[C6H9O3]+;149.0238:[C8H6O3-H]+;163.1472:[C12H16+2H]+H+;166.091:[C10H12O2+H]+H+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H11O4+H]+H+;197.1151:[C11H17O3]+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H21O3]+;251.0821:[C13H16O5-H]+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;339.2206:[C19H30O5]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H32O6]+H+;431.2765:[C26H40O5-H]+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA QCSFFKFCYQTXGW 203.4579243580494 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;149.0238_13.0;163.1472_7.7;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 34 47 1527 1527_CNP0052701 0.8477985182392201
0.939909965350208 InChI=1S/C34H50O8/c1-18(2)14-21-15-22(30(41-21)40-20(4)36)23-10-11-24-32(23,7)13-12-25-33(24,8)27(37)16-26-31(5,6)42-29(38)17-28(34(25,26)9)39-19(3)35/h11,14,21-23,25-28,30,37H,10,12-13,15-17H2,1-9H3 1504.0;808.0;808.0;1604.0;1056.0;1156.0;1144.0;696.0;1592.0;1592.0;1156.0;796.0;696.0;1044.0;696.0;1044.0;1144.0;1060.0;796.0;1244.0;1856.0;796.0;696.0;696.0;1244.0;696.0;1651.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:C([C])([C])=[C][C][C];83.0507:C([C])([C])=[C][C][O];85.1015:[C]([C])([C])[C][C][C];95.0852:C([C])([C])=[C][C][C][C];97.1008:C([C])([C])=[C][C][C][C];109.1018:[C]=1[C][C]C([C])([C][C])[C]1;129.0536:C([C])(=O)O[C]1[C][C][C]O1;137.1309:[C]([C])=C1[C]([C])[C][C][C][C]1[C];163.1472:[C]=1[C][C]([C])C2([C])[C][C][C][C]([C])C12;166.091:C([C])([C])=[C][C]1[C][C]([C][C])[C]([O])O1;195.0984:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;196.1042:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;197.0788:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;197.1151:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;198.0813:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;199.0894:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;225.149:[C][C][C][C]1[C][C]([C]=C([C])[C])O[C]1OC([C])=O;261.1452:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)[C]([C])[C]1;279.118:[C]12[C][C]([C]([C])[C]C1([C])[C]([C]C(=O)OC2([C])[C])O[C]=O)[O];339.2206:[C][C][C]1C([C])([C])[C]([C][C]2C([C])([C])OC([C][C](C12[C])OC([C])=O)=O)[O];413.2666:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];414.2695:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];415.2722:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];429.2372:[C]=1[C][C]([C]2[C][C]O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C]C4([C])[C]OC([C])=O)[O];431.2765:[C]=1[C][C]([C][C])C2([C])[C][C][C]3C([C])(C12)[C]([C][C]4C([C])([C])OC([C][C](C34[C])OC([C])=O)=O)[O];529.4028:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C]([C]([C])[C])C4([C])[C]([C])O[C][C])[O] 586.3505685599998 CNP0321939 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H11+H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;166.091:[C10H15O2-H]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H13O4]+;197.1151:[C11H16O3]+H+;198.0813:[C10H13O4]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H19O3+H]+H+;261.1452:[C16H22O3-H]+;279.118:[C15H21O5-2H]+;339.2206:[C19H28O5+2H]+H+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H35O6-2H]+;431.2765:[C26H38O5]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA KARYHQFKNHLQCX 201.95073134084487 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 27 47 1527 1527_CNP0321939 0.8495158483138734
0.926042499772971 InChI=1S/C34H50O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18,20-21,25-27,36H,2,9-17H2,1,3-8H3,(H,37,38)(H,40,41) 1144.0;1244.0;796.0;1144.0;1044.0;1144.0;448.0;1044.0;1144.0;796.0;696.0;1592.0;696.0;1144.0;1044.0;1256.0;1056.0;1492.0;1256.0;1156.0;1244.0;796.0;696.0;696.0;696.0 2 71.0856:[C][C][C][C][C];81.0698:[C][C][C][C]([C])[C];83.0507:C(=[C])([C][C])[C]=O;85.1015:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1008:[C]1[C][C][C]([C])[C]1[C];129.0536:C(=[C])([C]([C])C(=O)[O])[C]=O;137.1309:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;195.0984:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];196.1042:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];197.0788:[C][C][C](C([C])([C])[C])OC([C]C(=O)[O])=O;197.1151:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];198.0813:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;199.0894:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;225.149:[C]1[C][C](C([C])([C])[C]([C])[C]1[C])OC([C][C]=O)=O;261.1452:[C]1[C][C]=[C]C2([C])[C][C][C](C([C])([C])[C]12)OC([C][C]=O)=O;279.118:[C]1[C][C]=C([C][C][O])C([C])([C][C][C]OC([C]C(=O)[O])=O)[C]1;301.141:[C]1[C][C]=C([C][C])C2([C])[C][C][C](C([C])([C])[C]12)OC([C]C(=O)[O])=O;302.1431:[C]1[C][C]=C([C][C])C2([C])[C][C][C](C([C])([C])[C]12)OC([C]C(=O)[O])=O;339.2206:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C([C]=[C])=O)[O])C([C])([C])[C]1;413.2666:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;414.2695:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;415.2722:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;431.2765:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C])[O])C4([C])[C][C][C](C([C])([C])[C]14)OC([C]C(=O)[O])=O 586.3505685599999 CNP0213176 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;129.0536:[C6H7O3+H]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H15O4-2H]+;197.1151:[C11H16O3]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H18O3+2H]+H+;261.1452:[C16H20O3]+H+;279.118:[C15H20O5-H]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;339.2206:[C23H33O2-2H]+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;431.2765:[C26H38O5]+H+ UHFFFAOYSA SBQVJLOKEGLUHV 198.9711429564154 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;431.2765_7.1 25 47 1527 1527_CNP0213176 0.938879816853303
0.9218892698722624 InChI=1S/C35H46N4O4/c1-33(42)23-8-10-27-31-28(33)17-30(41)35(31,43)19-25(39-32(36)37-2)9-7-22-13-20(11-12-40)14-24(34(22,27)18-23)16-26-15-21-5-3-4-6-29(21)38-26/h3-6,14-15,20,22-23,25,27-28,30-31,38,40-43H,8,10-13,16-19H2,1-2H3,(H3,36,37,39) 1492.0;1392.0;1044.0;1492.0;1756.0;653.0;653.0;448.0;753.0;853.0;1265.0;696.0;1392.0;1056.0;1044.0;1044.0;2120.0;2020.0;1392.0 2 81.0698:[C]1[C][C][C][C][C]1;83.0507:[C]([C][C][C]=[C])[O];89.0588:[C]([C])([C]([C])[O])[O];129.0536:[c]1[c][c]c2[c]c([C])nc2[c]1;166.091:C(#[C])[C]([C][C]([C])[O])[N]C(=[N])[N][C];195.0984:[c]1[c][c]c2[c]c([C][C]=[C][C][C][C])nc2[c]1;196.1042:[c]1[c][c]c2[c]c([C][C]=[C][C]([C])[C])nc2[c]1;197.1151:[c]1[c][c]c2[c]c([C][C]=[C][C]([C])[C])nc2[c]1;198.0813:[c]([c])c1c([c])[c]c([C][C]=[C][C][C][C][O])n1;199.0894:[c]([c])c1c([c])[c]c([C][C]=[C][C][C][C][O])n1;225.149:[C]([C]C1([C]([C][C][C]1[C][C])[O])[O])[N]C(=[N])[N][C];302.1431:[c]1[c][c]c2[c]c([C]C3=[C][C]([C][C][O])[C][C](C#[C])[C]3[C][C])nc2[c]1;339.2206:[c]1[c][c]c2[c]c([C]C3=[C][C]([C][C][O])[C][C][C]3[C][C]([C])[C]([C])[O])nc2[c]1;413.2666:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];414.2695:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];415.2722:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];416.2734:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];429.2372:[c]1[c][c]c2[c]c([C][C]C34[C][C]5[C][C][C]4[C]6[C]([C][C](C6([C][C]C#C[C]3)[O])[O])C5([C])[O])nc2[c]1;431.2765:C1#C[C]([C][C][C][C][O])[C]2[C][C]3[C][C][C]2[C]4[C]([C][C](C4([C][C]1[N]C(=[N])[N][C])[O])[O])C3([C])[O] 586.351905952 CNP0102258 C35H46N4O4 81.0698:[C6H8]+H+;83.0507:[C5H7O]+;89.0588:[C4H7O2+H]+H+;129.0536:[C9H8N-H]+;166.091:[C8H11N3O]+H+;195.0984:[C14H13N]+;196.1042:[C14H14N]+;197.1151:[C14H14N]+H+;198.0813:[C13H14NO-2H]+;199.0894:[C13H14NO-H]+;225.149:[C11H19N3O2]+;302.1431:[C21H21NO-H]+;339.2206:[C22H27NO2+H]+H+;413.2666:[C25H35NO4]+;414.2695:[C25H35NO4]+H+;415.2722:[C25H35NO4+H]+H+;416.2734:[C25H35NO4+2H]+H+;429.2372:[C28H31NO3]+;431.2765:[C24H37N3O4]+ UHFFFAOYSA PRLOSRGKIBCTDU 198.07877257329872 81.0698_7.8;83.0507_6.4;89.0588_14.3;129.0536_7.0;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;416.2734_8.2;429.2372_15.6;431.2765_7.1 19 47 1527 1527_CNP0102258 0.7825443531516405
0.909470233791536 InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40) 1492.0;1539.0;796.0;1639.0;896.0;1656.0;1756.0;1592.0;708.0;1439.0;1044.0;1056.0;1156.0;1044.0;1056.0;448.0;348.0;696.0;796.0;696.0;1244.0;448.0;348.0;1156.0;1044.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:C([C])(=O)O[C][C];95.0852:[C]([C])[C]([C])[C][C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]1[C][C]=[C][C]([C])[C]1[C];129.0536:[C]([C]=C([C])C(=O)[O])[C][O];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C]=[C][C])[C]([C]([C])[C])OC([C])=O;195.0984:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;196.1042:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;197.0788:[C]([C]=[C]C(=O)[O])[C]([C]([C])[C])OC([C])=O;197.1151:[C]([C]=C([C])C(=O)[O])[C][C]([C])[C][C][C][O];198.0813:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;199.0894:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;225.149:[C]1[C]C(C([C])([C])[C]([C][C]OC([C])=O)[C]1[C])=O;261.1452:[C]1[C]C(C([C])([C])[C]2[C][C]([C]=C([C])C12[C])OC([C])=O)=O;339.2206:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]([C]([C])C1([C])[C][C])[O])OC([C])=O;413.2666:[C]1[C]C(C([C])([C])[C]C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])[C]2)[O])[C]([C])[C]([C])OC([C])=O)=O;414.2695:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])[O])[C][C])C12[C])OC([C])=O)=O;415.2722:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])[O])[C][C])C12[C])OC([C])=O)=O;429.2372:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]C2([C])C(=[C][C][C]C12[C])[C]([C])OC([C])=O)OC([C])=O;431.2765:[C]([C])C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])C2[C]([C][C]1)OC([C])=O)[O])[C]([C])[C]([C])OC([C])=O 586.35056856 CNP0293544 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H10+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;166.091:[C10H14O2]+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.0788:[C10H13O4]+;197.1151:[C11H17O3]+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H20O3]+H+;261.1452:[C16H22O3-H]+;339.2206:[C19H30O5]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H34O6-H]+;431.2765:[C26H39O5]+ UHFFFAOYSA OVJVNUDIDQCECL 195.410396333542 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 25 47 1527 1527_CNP0293544 0.9107077792465434
0.9044573966991866 InChI=1S/C34H50O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-10-9-23-19(3)24(38)13-27(39)34(23)16-33(26,34)12-11-31(28,32)7/h17,19-20,23,25-28,30,35,39H,2,9-16H2,1,3-8H3 1492.0;1492.0;696.0;1156.0;1592.0;1492.0;808.0;1392.0;708.0;696.0;708.0;1244.0;708.0;1044.0;708.0;708.0;796.0;808.0;696.0;696.0;1244.0;1156.0 2 71.0856:[C][C][C][C][C];81.0698:[C]([C])[C][C]([C])[C];83.0507:[C]([C])C(=[C])[C]=O;85.1015:[C][C][C]([C])[C][C];95.0852:[C][C][C]([C])[C]([C])[C];97.1008:[C][C][C]([C])[C]([C])[C];129.0536:[C]([C])[C]([C]=O)OC([C])=O;166.091:[C]1([C])[C]C2([C][C]2[C])[C]([C]C1=O)[O];195.0984:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;196.1042:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;197.0788:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;197.1151:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;198.0813:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;199.0894:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;251.0821:[C](=[C])C([C]([C]([C])[C][C]([C])OC([C])=O)OC([C])=O)=O;279.118:[C]([C])([C])C(=[C])C([C]([C]([C])[C][C]OC([C])=O)OC([C])=O)=O;339.2206:[C]([C])([C][O])C(=[C])C([C]([C]([C])[C]1[C]([C][C]([C])C1([C])[C])[O])OC([C])=O)=O;413.2666:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;414.2695:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;415.2722:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;429.2372:[C]1[C][C]C2([C]C32[C][C]C4([C])[C]([C]([C])[C]([C]=O)OC([C])=O)[C]([C]C4([C])[C]13)OC([C])=O)[C][O];431.2765:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C]([C]C5([C])[C]14)[O])[O])=O 586.35056856 CNP0079477 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;129.0536:[C6H8O3]+H+;166.091:[C10H13O2]+H+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H14O4-H]+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H14O4]+;199.0894:[C10H14O4]+H+;251.0821:[C13H17O5-2H]+;279.118:[C15H20O5-H]+;339.2206:[C19H29O5+H]+H+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H35O6-2H]+;431.2765:[C26H38O5]+H+ UHFFFAOYSA WXQMQNVSTFRQEU 194.33332921625137 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;129.0536_7.0;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;251.0821_5.7;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 22 47 1527 1527_CNP0079477 0.8355894064457513
0.9035819513119274 InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40) 1492.0;1539.0;796.0;1639.0;896.0;1656.0;1756.0;1592.0;708.0;1439.0;1044.0;1056.0;1156.0;1044.0;1256.0;448.0;348.0;1244.0;1156.0;1156.0;1244.0;448.0;348.0;1156.0;1044.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:C([C])(=O)O[C][C];95.0852:[C]([C])[C]([C])[C][C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]1[C][C]=[C][C]([C])[C]1[C];129.0536:[C]([C]=C([C])C(=O)[O])[C][O];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C]=[C][C])[C]([C]([C])[C])OC([C])=O;195.0984:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;196.1042:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;197.0788:[C]([C]=[C]C(=O)[O])[C]([C]([C])[C])OC([C])=O;197.1151:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;198.0813:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;199.0894:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;261.1452:[C]1[C][C]=C([C][O])C2([C])[C]([C][C]([C][C])C12[C])OC([C])=O;279.118:[C]([C]=C([C])[C]=O)[C]([C]([C])[C][C][C]OC([C])=O)OC([C])=O;339.2206:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]([C]([C])C1([C])[C][C])OC([C])=O)[O];413.2666:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C([C])([C][C]([C])[C]([C])OC([C])=O)[C]3[C])C12[C])[O])=O;414.2695:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])OC([C])=O)[C][C])C12[C])[O])=O;415.2722:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])OC([C])=O)[C][C])C12[C])[O])=O;429.2372:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C](C2([C])C(=[C][C][C]C12[C])[C][C])OC([C])=O)OC([C])=O;431.2765:[C]([C])C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])C2[C]([C][C]1)[O])OC([C])=O)[C]([C])[C]([C])OC([C])=O 586.35056856 CNP0198546 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H10+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;166.091:[C10H14O2]+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.0788:[C10H13O4]+;197.1151:[C11H14O3+2H]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;261.1452:[C16H23O3-2H]+;279.118:[C15H20O5-H]+;339.2206:[C19H29O5+H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H34O6-H]+;431.2765:[C26H39O5]+ UHFFFAOYSA PIXCAIMOZGDGSW 194.1452294591219 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 25 47 1527 1527_CNP0198546 0.9311680645441843
0.9009390283053308 InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40) 1060.0;1156.0;808.0;1144.0;696.0;796.0;1044.0;1492.0;1056.0;1508.0;1256.0;1156.0;1656.0;1056.0;1656.0;1756.0;1256.0;1244.0;1392.0;1144.0;1592.0;808.0;708.0;708.0;796.0;708.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])=C([C])[C]=O;85.1015:[C]([C])[C]([C])[C][C];95.0852:[C]([C][C]=[C][C])[C][C];97.1008:[C]([C][C]=[C][C])[C][C];109.1018:[C]([C][C]=[C][C])[C]([C])[C];129.0536:C([C])(=O)O[C]([C]=O)[C][C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C][C])[C]([C])[C][C][C]OC([C])=O;195.0984:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];196.1042:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];197.0788:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;197.1151:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];198.0813:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;199.0894:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;225.149:[C]([C][C]=C([C])[C]=O)[C]([C])[C][C][C]OC([C])=O;251.0821:C([C])(=O)O[C]1[C][C]C([C])([C]([C]=O)OC([C])=O)[C]1[C];261.1452:[C]1[C]C2=C(C([C]([C]([C])[C]2[C])OC([C])=O)=O)C([C])([C])[C]1;279.118:C([C])(=O)O[C]1[C][C]C2([C])[C](C([C]=[C]C12[C])=O)OC([C])=O;302.1431:[C]1[C]C2=C(C([C]([C]([C])[C]2[C])OC([C])=O)=O)C([C])([C][C][C][O])[C]1;413.2666:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];414.2695:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];415.2722:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];429.2372:[C]1[C]C2=C(C([C](C3([C])[C][C][C](C23[C])O[C]=O)OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];431.2765:[C]1[C]C2=C(C([C](C3([C])[C]([C][C](C23[C])[O])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O] 586.3505685599999 CNP0343821 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H12]+H+;129.0536:[C6H7O3+H]+H+;137.1309:[C10H16]+H+;166.091:[C10H16O2-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H13O4]+;197.1151:[C11H17O3]+;198.0813:[C10H13O4]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H18O3+2H]+H+;251.0821:[C13H17O5-2H]+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;302.1431:[C18H24O4-2H]+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H34O6-H]+;431.2765:[C26H38O5]+H+ UHFFFAOYSA QLPXRZYNNFETED 193.5773663086755 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 26 47 1527 1527_CNP0343821 0.9206352539297165
0.8940559360167857 InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3 1244.0;1144.0;1144.0;1256.0;796.0;1156.0;896.0;708.0;808.0;696.0;908.0;1044.0;1056.0;448.0;1144.0;1056.0;1056.0;796.0;796.0;1044.0 2 71.0856:[C]([C])([C])[C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])[C]C([C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:[C]([C])C(=O)O[C];129.0536:[C]([C])([C][C]=O)C(=O)O[C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;195.0984:[C]([C])([C]C([C][C]([C])[C]=O)=O)[C][C][C]=O;196.1042:[C]([C])([C]C([C][C]([C])[C]=O)=O)[C][C][C]=O;197.1151:[C]([C])OC([C]([C])[C]C([C][C]([C])[C])=O)=O;225.149:[C]1[C][C](C([C])([C])[C]([C][C][O])[C]1[C])OC([C])=O;261.1452:[C]([C])([C])[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;301.141:[C]([C])([C]C([C])=O)[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;302.1431:[C]([C])([C]C([C])=O)[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;413.2666:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];414.2695:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];415.2722:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];429.2372:[C]([C])([C]C([C][C]([C])C(=O)O[C])=O)[C]1[C]C(C2([C])C=3[C]([C][C][C]([C])C3C([C]C12[C])=O)[O])=O;431.2765:[C]1[C][C](C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C][C])=O)C12[C])[O])OC([C])=O 586.3505685599999 CNP0212409 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H6O2+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.1151:[C11H18O3-H]+;225.149:[C13H22O3-H]+;261.1452:[C16H21O3]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;413.2666:[C26H36O4]+H+;414.2695:[C26H36O4+H]+H+;415.2722:[C26H36O4+2H]+H+;429.2372:[C25H33O6]+;431.2765:[C26H37O5+H]+H+ UHFFFAOYSA PCOWDCXEKLHAGL 192.0984528246161 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;225.149_5.3;261.1452_6.5;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 20 47 1527 1527_CNP0212409 1.0
0.8619796762593609 InChI=1S/C34H50O8/c1-6-7-8-9-10-11-14-24(36)15-12-13-16-27(37)42-32-19-22(3)33(40)25(28(32)31(32,4)5)18-23(20-35)30(39)34(41)26(33)17-21(2)29(34)38/h12-13,15-18,22,24-26,28,30,35-36,39-41H,6-11,14,19-20H2,1-5H3 348.0;1056.0;696.0;348.0;796.0;1056.0;908.0;1072.0;1508.0;1072.0;708.0;808.0;708.0;696.0;708.0;796.0;1756.0;708.0;1044.0;1056.0;796.0;1244.0;1144.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0 2 71.0856:[C]([C])[C][C][C];81.0698:C1([C])([C])[C][C]1[C];83.0507:[C]([C]=[C][C][O])=[C];85.1015:[C]([C])[C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C]1[C]C1([C])[C];129.0536:[C]([C]=[C][C][O])=[C]C(=O)[O];137.1309:[C]([C])[C][C][C][C][C][C][C][C];149.0238:C1([C])=[C][C]C(C1=O)([C]([C])[O])[O];163.1472:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];166.091:[C]([C])[C][C][C]([C]=[C][C]=[C][C]=O)[O];195.0984:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];196.1042:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];197.0788:C1([C])=[C][C]C(C1=O)([C](C(=[C])[C][O])[O])[O];197.1151:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];198.0813:C1([C])=[C][C]C(C1=O)([C](C(=[C])[C][O])[O])[O];199.0894:[C]([C])C(C([C]([C])[C]([C][C])[O])([C][O])[O])=O;225.149:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];251.0821:[C]1=[C][C]2C([C][C])([C][C]=C([C][O])[C](C2(C1=O)[O])[O])[O];261.1452:C1([C])=[C][C](C2([C]([C])[C][C]3[C]([C]2)C3([C])[C])[O])[C](C1=O)[O];279.118:C1([C])=[C][C]2C([C]([C])[C])([C][C]=C([C][O])[C](C2(C1=O)[O])[O])[O];301.141:[C]([C]=[C])=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O];302.1431:[C]([C]=[C])=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O];413.2666:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];414.2695:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];415.2722:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];429.2372:[C]([C])[C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])C([C][C]2C1([C])[C])([C]3[C]=C([C])C([C]3[O])=O)[O])[O];431.2765:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O])[O];453.1835:[C]([C]=[C][C]([C])[O])=[C]C(=O)OC12[C][C]([C])C3([C]([C]=[C][C](C4([C]3[C]=C([C])C4=O)[O])[O])[C]2C1([C])[C])[O] 586.35056856 CNP0121244 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H9]+;83.0507:[C5H6O]+H+;85.1015:[C6H13]+;97.1008:[C7H14-H]+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H18-H]+;149.0238:[C8H7O3-2H]+;163.1472:[C12H20-H]+;166.091:[C10H14O2]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H12O4]+H+;197.1151:[C11H16O3]+H+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H20O3]+H+;251.0821:[C13H15O5]+;261.1452:[C16H21O3]+;279.118:[C15H20O5-H]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA DCYJJWCJHZMRCT 185.2064904500314 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;453.1835_5.7 29 47 1527 1527_CNP0121244 0.8465534130666054
0.8244841120353368 InChI=1S/C34H50O8/c1-19(35)39-24-13-15-30(7)22-18-26(40-20(2)36)34-27(37)42-32(9,25-12-14-28(3,4)41-25)33(34,38)17-16-31(34,8)21(22)10-11-23(30)29(24,5)6/h18,21,23-26,38H,10-17H2,1-9H3 708.0;1504.0;1256.0;1404.0;796.0;1156.0;1492.0;1056.0;1392.0;1056.0;1156.0;1044.0;1056.0;908.0;1144.0;1651.0;1404.0;1492.0;1392.0;1504.0;1404.0;1144.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]1[C][C]O[C]1[C];85.1015:[C][C][C][C]([C])[C];95.0852:[C][C][C][C]([C])[C][C];97.1008:[C][C][C][C]([C])[C][C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;197.0788:[C]1[C][C]([C])C([C]OC([C])=O)([C]=O)[C]1[O];198.0813:[C]1[C][C](C([C])([C][O])O[C]=O)OC1([C])[C];199.0894:[C]1[C][C](C([C])([C][O])O[C]=O)OC1([C])[C];225.149:[C]1[C][C](C([C])([C]([C][C][C][C])[O])[O])OC1([C])[C];251.0821:[C]1[C]C2([C])[C][C]=[C][C](C2(C(=O)[O])[C]1[O])OC([C])=O;279.118:[C]1[C]C2([C])[C][C]=[C][C](C32C(=O)O[C]([C])C13[O])OC([C])=O;301.141:[C]1[C][C]2C(=[C][C](C3([C]=O)C2([C])[C][C][C]3[O])OC([C])=O)[C]([C])[C]1;302.1431:[C]1[C][C]2C(=[C][C](C3([C]=O)C2([C])[C][C][C]3[O])OC([C])=O)[C]([C])[C]1;413.2666:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;414.2695:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;415.2722:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;429.2372:[C]1[C][C]2C(=[C][C](C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])O[C]=O)[C]([C])[C]1;431.2765:[C]1[C][C]2C(=[C][C](C34C(=O)O[C]([C])C4([C][C]C23[C])[O])OC([C])=O)C5([C])[C][C][C]C([C])([C])[C]15;529.4028:[C]1[C][C]2C(=[C][C]([C]3C2([C])[C][C]C3([C]([C])[C]4[C][C]C([C])([C])O4)[O])OC([C])=O)C5([C])[C][C][C](C([C])([C])[C]15)O[C][C] 586.3505685599999 CNP0117392 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;197.0788:[C10H12O4]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H22O3-H]+;251.0821:[C13H14O5]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H22O4-H]+;302.1431:[C18H22O4]+;413.2666:[C26H37O4]+;414.2695:[C26H37O4]+H+;415.2722:[C26H37O4+H]+H+;429.2372:[C25H33O6]+;431.2765:[C26H36O5+2H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA BGUKCTXDSKFYQI 177.15012665325233 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;137.1309_6.4;166.091_7.0;197.0788_233.5;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 22 47 1527 1527_CNP0117392 0.8272485968657947
0.8066226414503735 InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/p-1 653.0;1492.0;1056.0;1592.0;853.0;1392.0;1392.0;1392.0;653.0;1018.0;1118.0;1118.0;865.0;1001.0;1001.0;1101.0;796.0;670.0;1001.0;1156.0;1201.0;1101.0;808.0;708.0;796.0;896.0;1044.0;853.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])[C]C([C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:[C]([C])[C]C(=O)[O];95.0852:[C][C]C(=[C])[C]([C])[C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C][C]C(=[C])[C]([C])[C][C];129.0536:[C]([C])C(=N[C]C(=O)[O])[O];133.0864:[C][C]C1=[C]C([C][C][C]1[C])=[N];137.1309:[C][C]C1=[C]C([C][C][C]1[C])=[N];163.1472:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=[N];166.091:[C]([C])[C][C][C](C(=O)[O])N=[C][C][C];197.0788:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];198.0813:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];199.0894:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];201.0746:[C]([C])[C](C(=O)[O])N=C([C]([C])N=[C][O-])[O];217.0687:[C]([C])(C(=N[C]([C])C(=O)[O])[O])N=C([C][O])[O-];232.1295:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=[N])[O-];279.118:[C]([C])[C][C][C](C(=O)[O])N=[C][C]([C])N=C([C]ON=[C][C])[O-];301.141:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=N[C]([C])C(=[N])[O])[O-];302.1431:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=N[C]([C])C(=[N])[O])[O-];339.2206:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])=O)[C]13)=NO[C];413.2666:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C][C]=N[C][C];415.2722:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C]C(=N[C])[O-];416.2734:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C]C(=N[C])[O-];429.2372:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=NO[C]C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O-];431.2765:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C])C(=[N])[O])[O-] 586.3497744559099 CNP0106290 C32H48N3O7- 71.0856:[C5H10]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H12]+H+;129.0536:[C5H7NO3]+;133.0864:[C9H12N-H]+;137.1309:[C9H12N+2H]+H+;163.1472:[C11H14N+2H]+H+;166.091:[C9H14NO2-2H]+;197.0788:[C8H11N3O3]+;198.0813:[C8H11N3O3]+H+;199.0894:[C8H11N3O3+H]+H+;201.0746:[C8H11N2O4+H]+H+;217.0687:[C8H11N2O5+H]+H+;232.1295:[C13H16N2O2]+;279.118:[C13H18N3O4-H]+;301.141:[C16H21N3O3-2H]+;302.1431:[C16H21N3O3-H]+;339.2206:[C22H30NO2-H]+;413.2666:[C25H36N2O3]+H+;415.2722:[C24H33N2O4+H]+H+;416.2734:[C24H33N2O4+2H]+H+;429.2372:[C23H31N3O5]+;431.2765:[C24H34N3O4+2H]+H+ UHFFFAOYSA VPBDKCJWEFIYJT 173.3123792301656 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;133.0864_6.6;137.1309_6.4;163.1472_7.7;166.091_7.0;197.0788_233.5;198.0813_15.6;199.0894_9.7;201.0746_15.6;217.0687_16.9;232.1295_5.2;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;415.2722_46.7;416.2734_8.2;429.2372_15.6;431.2765_7.1 28 47 1527 1527_CNP0106290 0.7317592928434599
0.8058066300965345 InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3 348.0;696.0;908.0;348.0;1616.0;696.0;696.0;696.0;1392.0;696.0;796.0;708.0;1044.0;1044.0;1256.0;1144.0;1516.0;1144.0;1616.0;1492.0;1156.0;1044.0;1044.0;1056.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C]=[C][C]=[C];83.0507:[C](=[C])[C]=[C][C]=O;85.1015:[C]([C])[C][C][C][C];89.0588:[C]([C][O])([C])[C][O];95.0852:[C]([C])[C][C]=[C][C]=[C];97.1008:[C]([C])[C][C][C][C]=[C];109.1018:[C]([C])[C][C][C]=[C][C]=[C];129.0536:[C][C][C]1C([C][O])([C][O])O1;137.1309:[C]([C])[C][C][C][C][C]=[C][C]=[C];163.1472:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C];166.091:[C]([C])[C][C][C][C]=[C][C]=[C]C(=O)[O];195.0984:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;196.1042:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;197.0788:C1([C])=[C][C]C(C1=O)([C](C2([C])[C]O2)[O])[O];197.1151:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;198.0813:C1([C])=[C][C]C(C1=O)([C]([C]([C][O])[C])[O])[O];199.0579:[C]1=[C][C]C(C1=O)([C](C2([C][O])[C]O2)[O])[O];199.0894:C1([C])=[C][C]C(C1=O)([C]([C]([C][O])[C])[O])[O];201.0746:C([C])(=[C])C([C]([C](C1([C][O])[C]O1)[O])[O])=O;225.149:[C]1([C])[C][C]2[C]([C]([C]3[C]([C][O])O3)[C]1[O])C2([C])[C];251.0821:C1([C])=[C][C]2C([C][C])([C][C]3[C]([C](C2(C1=O)[O])[O])O3)[O];261.1452:[C]([C])=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C][C]2C1([C])[C])[O];279.118:C1([C])=[C][C]2C([C]([C])[C])([C][C]3C([C])([C](C2(C1=O)[O])[O])O3)[O];413.2666:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];414.2695:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];415.2722:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];429.2372:[C]([C])[C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])C([C]3[C]=C([C])C(C3([C][O])[O])=O)([C][C]2C1([C])[C])[O];431.2765:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]([C][O])O3)[O];453.1835:[C]([C])[C]=[C][C]=[C]C(=O)OC12[C][C]([C])C3([C]4[C]=C([C])C(C4([C]([C]5[C]([C]3[C]2C1([C])[C])O5)[O])[O])=O)[O] 586.35056856 CNP0222260 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H8]+H+;83.0507:[C5H4O+2H]+H+;85.1015:[C6H13]+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H12]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;163.1472:[C12H20-H]+;166.091:[C10H14O2]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H10O4+2H]+H+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H12O4+H]+H+;199.0579:[C9H9O5+H]+H+;199.0894:[C10H12O4+2H]+H+;201.0746:[C9H11O5+H]+H+;225.149:[C13H19O3+H]+H+;251.0821:[C13H14O5]+H+;261.1452:[C16H21O3]+;279.118:[C15H18O5]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA BRIOQTDLFXBKFB 173.13704957544826 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0579_31.1;199.0894_9.7;201.0746_15.6;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;453.1835_5.7 30 47 1527 1527_CNP0222260 0.818237201009097
0.7445824316510876 InChI=1S/C36H46N2O5/c1-3-4-5-6-7-13-32(40)24-33(41)17-16-28-22-35(43-2)34(42)21-30(28)20-31-25-38-36(37)23-29(31)15-14-27-11-8-10-26(19-27)12-9-18-39/h8,10-11,16-17,19,21-23,25,39,42H,3-7,9,12-15,18,20,24H2,1-2H3,(H2,37,38) 348.0;1672.0;796.0;348.0;1772.0;1291.0;1772.0;796.0;1772.0;696.0;1772.0;796.0;696.0;696.0;2648.0;2548.0;1101.0;696.0;1244.0;1572.0;1772.0;796.0;696.0;1572.0;1201.0;1465.0;2548.0;1672.0;908.0 2 71.0856:[C]([C])[C][C][C];81.0698:[c]([c][c])[c][C][C];83.0507:[C]([C])[C][C][C]=O;85.1015:[C]([C])[C][C][C][C];95.0852:[c]([c][c])c([C][C])[c];109.1018:[C]([C])[C][C][C][C][C][C];129.0536:[c]1[c]c(=[N])n[c]c1[C][c][c];133.0864:[C]([C])c1[c]c(=[N])n[c]c1[C];149.0238:[C](=[C][c][c]c([c][O])O[C])[C]=O;166.091:[C]([C])[C][C][C]C([C]C([C]=[C])=O)=O;191.0222:[C](=[C][c][c]c([c][O])O[C])C([C][C]=O)=O;195.0984:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;196.1042:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;197.1151:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;198.0813:[C]([C][c])c1[c]c(=[N])n[c]c1[C][c][c][c][O];199.0894:[C]([C][c])c1[c]c(=[N])n[c]c1[C][c][c][c][O];201.0746:[C]=[C]c1[c]c(c([c]c1[C][c][c][n])[O])O[C];225.149:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c]c2[C])[c]c1[C];232.1295:[C]=[C]c1[c]c(c([c]c1[C][c][c]nc=[N])[O])O[C];261.1452:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][c][c][O])=O)=O;279.118:[C]([C][c][c])c1[c]c(=[N])n[c]c1[C]c2[c]c(c([c][c]2)O[C])[O];301.141:[C]([C])[C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c][c]1)[O])O[C])=O)=O;302.1431:[C]([C])[C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c][c]1)[O])O[C])=O)=O;339.2206:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][C]c1[c]nc([c]c1[C])=[N])=O)=O;413.2666:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c]c1[C]c([c][n])c([C])[c])[O])O[C])=O)=O;414.2695:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c]c1[C]c([c][n])[c][C][C])[O])O[C])=O)=O;429.2372:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c([c])c([C]c1[c]nc([c]c1[C][C]c([c][c])[c])=[N])[c])=O)=O;431.2765:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][C]c1[c]nc([c]c1[C][C]c2[c][c][c][c][c]2)=[N])=O)=O;453.1835:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c]c2[C]c3[c]c([c][c]c3[C]=[C]C([C][C]=O)=O)[O])[c]c1[C][C][C][O] 586.340672572 CNP0060592 C36H46N2O5 71.0856:[C5H11]+;81.0698:[C6H7+H]+H+;83.0507:[C5H8O-H]+;85.1015:[C6H13]+;95.0852:[C7H8+2H]+H+;109.1018:[C8H15-2H]+;129.0536:[C8H7N2-2H]+;133.0864:[C8H10N2-H]+;149.0238:[C8H7O3-2H]+;166.091:[C10H14O2]+;191.0222:[C10H9O4-2H]+;195.0984:[C13H12N2-H]+;196.1042:[C13H12N2]+;197.1151:[C13H12N2]+H+;198.0813:[C12H12N2O-2H]+;199.0894:[C12H12N2O-H]+;201.0746:[C12H12NO2-H]+;225.149:[C15H16N2]+H+;232.1295:[C13H13N2O2+2H]+H+;261.1452:[C16H21O3]+;279.118:[C17H17N2O2-2H]+;301.141:[C18H22O4-H]+;302.1431:[C18H22O4]+;339.2206:[C21H27N2O2]+;413.2666:[C25H32NO4+2H]+H+;414.2695:[C25H33NO4+2H]+H+;429.2372:[C28H34N2O2-H]+;431.2765:[C28H33N2O2+H]+H+;453.1835:[C28H27N2O4-2H]+ UHFFFAOYSA WHGYBKDURXJCTO 159.98230911346357 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;109.1018_10.6;129.0536_7.0;133.0864_6.6;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.1151_16.9;198.0813_15.6;199.0894_9.7;201.0746_15.6;225.149_5.3;232.1295_5.2;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;429.2372_15.6;431.2765_7.1;453.1835_5.7 29 47 1527 1527_CNP0060592 0.6989095945517874
0.711395482085045 InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3 808.0;1320.0;808.0;1520.0;1520.0;1268.0;1068.0;1168.0;796.0;1068.0;896.0;1056.0;1068.0;796.0;696.0;796.0;796.0;796.0;796.0;796.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])([C])[c][c][C];83.0507:[C]([C])c([c][C])o;89.0588:[C]([C])([C][O])[c]o;109.1018:[C]([C])[C][C]([C])[c][c][C];129.0536:[C]([C])([C][O])[C]OC([C])=O;133.0864:[C]([C])([C][O])[C]OC([C])=O;166.091:c1([C])c([C])oc(c([C])c1=O)[C][C];195.0984:[C]([C])([C]([C])[O])c1c([C])c(c([C])[c]o1)=O;196.1042:[C]([C])([C]([C])[O])c1c([C])c(c([C])[c]o1)=O;197.1151:C([C])(=[C])[C]([C]([C])[C]([C][C])OC([C])=O)[O];225.149:C([C])(=[C][C][C])[C]([C]([C])[C]([C][C])OC([C])=O)[O];261.1452:[C]([C])=[C][C]([C])c1c([C])c(c([C])c([C]([C])[C]([C])[O])o1)=O;279.118:c1([C])[c]oc(c([C])c1=O)[C]([C])[C]([C]([C])[C][O])OC([C])=O;339.2206:C([C])(=[C][C][C])[C]([C]([C])[C]([C]([C])c(c([C])c([c][C])=O)o)OC([C])=O)[O];413.2666:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];414.2695:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];415.2722:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];429.2372:C([C])(=[C][C]([C])[c]c([C])c=O)[C]([C]([C])[C]([C]([C])c1c([C])c(c([C])c([C])o1)=O)OC([C])=O)[O];431.2765:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])c([c][C])o)[O])o1)=O)[O] 586.35056856 CNP0290537 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H8]+H+;83.0507:[C5H8O-H]+;89.0588:[C4H6O2+2H]+H+;109.1018:[C8H12]+H+;129.0536:[C6H10O3-H]+;133.0864:[C6H10O3+2H]+H+;166.091:[C10H12O2+H]+H+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.1151:[C11H18O3-H]+;225.149:[C13H22O3-H]+;261.1452:[C16H22O3-H]+;279.118:[C15H20O5-H]+;339.2206:[C19H28O5+2H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+ UHFFFAOYSA WSJMGSMXRLDNGL 152.8517019458538 71.0856_5.3;81.0698_7.8;83.0507_6.4;89.0588_14.3;109.1018_10.6;129.0536_7.0;133.0864_6.6;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;225.149_5.3;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 20 47 1527 1527_CNP0290537 0.6897276844116355
0.4942526082603308 InChI=1S/C35H46N4O4/c1-2-3-4-10-27(40)19-28(41)13-11-24-12-14-32(42)33(17-24)43-23-39-21-29-30(20-38-31(29)22-39)35(15-5-6-16-35)26-9-7-8-25(18-26)34(36)37/h7-9,12,14,17-18,20-22,27,34,38,40,42H,2-6,10-11,13,15-16,19,23,36-37H2,1H3 348.0;1573.0;1672.0;808.0;1224.0;908.0;896.0;908.0;708.0;1772.0;1772.0;1044.0;348.0;1572.0;853.0;1572.0;1529.0;1673.0;1572.0;1672.0;1584.0;1773.0;808.0;1256.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C][C][C][C];83.0507:c([c])([c])[C]([N])[N];85.1015:[C]([C])[C][C][C][C];89.0588:[C]([C])([C][C]=O)[O];95.0852:[C]([C])[C][C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]1[C][C][C]([C]1)[c][c][c];133.0864:[c]1[c][c]c([c]c1[C]([N])[N])[C];166.091:[C]([C])[C]([C]C([C][C]c([c])[c])=O)[O];195.0984:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O;196.1042:[C]([C])[C]([C]C([C][C][c][c][c][c][O])=O)[O];197.1151:[C]1[C][C]C([C]1)([c][c])c2[c]nc3[c]n[c]c23;199.0579:[c]1[c]c([C])[c]c(c1[O])O[C]n2[c][c][c][c]2;201.0746:c12[c]n([c]c1n[c][c]2)[C]Oc([c])c([c])[O];217.0687:[C]([C]c1[c][c]c(c([c]1)O[C]n([c])[c])[O])[C]=O;225.149:[C]1[C][C]C([C]1)([c][c][c])c2[c]nc3[c]n([c]c23)[C];232.1295:[C][C]c1[c][c]c(c([c]1)O[C]n2[c][c]c([c]2)[n])[O];261.1452:[C]1[C][C]C([C]1)(c2[c][c][c][c][c]2)c3[c]nc4[c]n([c]c34)[C];279.118:[c]1[c][c]c([c]c1[C]([N])[N])[C]([C])c2[c]nc3[c]n([c]c23)[C][O];301.141:[C]([C]c1[c][c]c(c([c]1)O[C]n2[c][c][c][c]2)[O])C([C][C]([C])[O])=O;302.1431:[C]1[C][C]C([C]1)(c2[c][c][c][c][c]2)c3[c]nc4[c]n([c]c34)[C]O[c][c];413.2666:[C]([C])[C][C][C][C]([C]C([C][C][c][c][c]O[C]n1[c]c2c([c]nc2[c]1)[C]3[C][C][C][C]3)=O)[O];429.2372:[C]1[C][C]C([C]1)(c2[c][c][c]c([c]2)[C]([N])[N])c3[c]nc4[c]n([c]c34)[C]Oc5[c]c([C])[c][c]c5[O] 586.351905952 CNP0094834 C35H46N4O4 71.0856:[C5H11]+;81.0698:[C6H10-H]+;83.0507:[C4H7N2]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H13-2H]+;97.1008:[C7H13]+;109.1018:[C8H10+2H]+H+;133.0864:[C8H9N2]+;166.091:[C10H14O2]+;195.0984:[C11H12O3+2H]+H+;196.1042:[C11H15O3]+H+;197.1151:[C13H13N2]+;199.0579:[C12H10NO2-H]+;201.0746:[C11H9N2O2]+;217.0687:[C12H12NO3-H]+;225.149:[C15H16N2]+H+;232.1295:[C13H13N2O2+2H]+H+;261.1452:[C18H18N2-H]+;279.118:[C16H17N4O-2H]+;301.141:[C17H18NO4]+H+;302.1431:[C20H19N2O-H]+;413.2666:[C25H34N2O3+2H]+H+;429.2372:[C26H29N4O2]+ UHFFFAOYSA AHDMNKVUOURBLS 106.1959968347641 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;133.0864_6.6;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;199.0579_31.1;201.0746_15.6;217.0687_16.9;225.149_5.3;232.1295_5.2;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;429.2372_15.6 24 47 1527 1527_CNP0094834 0.5881528227394098
0.1929851910751598 InChI=1S/C34H50O8/c1-3-5-7-9-11-13-15-17-19-21-23-27(35)31(39)25(32(40)28(23)36)26-33(41)29(37)24(30(38)34(26)42)22-20-18-16-14-12-10-8-6-4-2/h35,37,40,42H,3-22H2,1-2H3 348.0;1408.0;2120.0;1044.0;348.0;1408.0;796.0;1408.0;1508.0;1408.0;1408.0;908.0;1144.0;1408.0;1044.0;1044.0;896.0;1144.0;1408.0;1508.0;1144.0;1144.0;1520.0;1144.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C][C][C][C];83.0507:[C]([C])[C][C]=[C][O];85.1015:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C][C][C][C][C];129.0536:[C]([C])C(=[C][O])C([C][O])=O;137.1309:[C]([C])[C][C][C][C][C][C][C][C];166.091:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];191.0222:[C]([C])[C]C1=C(C(C([C])=C(C1=O)[O])=O)[O];195.0984:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;196.1042:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;197.0788:[C]([C])[C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];197.1151:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;198.0813:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C][O])=O;199.0894:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C][O])=O;225.149:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;251.0821:[C]([C])[C][C][C]C1=C(C(C([C]=[C][O])=C(C1=O)[O])=O)[O];261.1452:[C]([C])[C][C][C][C][C][C][C][C][C]C(=[C][C]=O)C([C][O])=O;279.118:[C]([C])[C][C][C][C][C]C1=C(C(C([C]=[C][O])=C(C1=O)[O])=O)[O];302.1431:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C]=O)[C]=O)[O])=O;429.2372:[C]([C])[C][C][C][C][C][C][C][C][C]C1=C(C(C([C]=C(C([C][C][C][C][C])=O)[O])=C(C1=O)[O])=O)[O];453.1835:[C]([C])[C][C][C][C][C][C][C][C][C]C1=C(C(C(C=2C([C]=C([C][C][C])C(C2[O])=O)=O)=C(C1=O)[O])=O)[O] 586.35056856 CNP0316109 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H10-H]+;83.0507:[C5H7O]+;85.1015:[C6H13]+;95.0852:[C7H12-H]+;97.1008:[C7H14-H]+;109.1018:[C8H14-H]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H18-H]+;166.091:[C10H15O2-H]+;191.0222:[C10H8O4-H]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H10O4+2H]+H+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H19O3+H]+H+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H23O3-2H]+;279.118:[C15H17O5+H]+H+;302.1431:[C18H24O4-2H]+;429.2372:[C25H34O6-H]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA NAKSOTXCFZQBGG 41.46514231398727 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;302.1431_12.7;429.2372_15.6;453.1835_5.7 24 47 1527 1527_CNP0316109 0.5324092746183569
0.1381921264768568 InChI=1S/C37H49NO5/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(20-23)38(42)43)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/p-1 1508.0;796.0;1144.0;1308.0;1592.0;1044.0;1392.0;1392.0;1144.0;1144.0;696.0;1155.0;2120.0;1503.0;1303.0;696.0;1592.0;1920.0 2 71.0856:[C][C][C][C][C];81.0698:[C][C][C]C(=[C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];95.0852:C(=[C])([C])[C][C][C][C];97.1008:[C][C][C]([C])[C]([C])[C];109.1018:[C]1[C][C](C(=[C])[C])[C][C]1;137.1309:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];166.091:[C]1[C][C](C(=[C])[C])[C]C1([C])C(=O)[O-];195.0984:[c]([C]=C([C])C([C]([C])[C])=O)[c][c]N(=O)=O;199.0579:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N=O;201.0746:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N=O;217.0687:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N(=O)=O;232.1295:[c]1[c][c]c([c]c1[C]=[C][C][C]([C])[C][C][C])N(=O)=O;261.1452:[C][C][C]1C([C])([C])C(C(=[C][c][c][c]N(=O)=O)[C][C]1[C])=O;339.2206:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)C(=O)[O-])[C]=[C];394.3015:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]C([C])([C][C]=[C])[C]14)C(=O)[O-])C(=[C])[C];529.4028:[c]1[c][c]c([c]c1[C]=C2[C]C3([C])[C]([C][C]C4([C])[C]3[C][C][C]5[C]6[C]([C][C][C]6[C][C]C54[C])C(=[C])[C])C([C])([C])C2=O)N=O 586.3537972159099 CNP0188821 C37H48NO5- 71.0856:[C5H8+2H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H11+H]+H+;137.1309:[C10H15+H]+H+;166.091:[C10H13O2]+H+;195.0984:[C10H10NO3+2H]+H+;199.0579:[C12H11NO2-2H]+;201.0746:[C12H11NO2]+;217.0687:[C12H11NO3]+;232.1295:[C14H15NO2+2H]+H+;261.1452:[C15H18NO3]+H+;339.2206:[C23H32O2-H]+;394.3015:[C27H38O2]+;529.4028:[C36H48NO2+2H]+H+ UHFFFAOYSA FXOJJICNCZRBFI 29.692206739343728 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;137.1309_6.4;166.091_7.0;195.0984_19.5;199.0579_31.1;201.0746_15.6;217.0687_16.9;232.1295_5.2;261.1452_6.5;339.2206_10.0;394.3015_12.5;529.4028_7.1 18 47 1527 1527_CNP0188821 0.4474107901750269
1.0 InChI=1S/C27H30N4O4/c1-17-19(13-18-9-5-8-12-24(18)34-17)16-29-31-25(32)23(30-26(33)35-27(2,3)4)14-20-15-28-22-11-7-6-10-21(20)22/h5-13,15-17,23,28H,14H2,1-4H3,(H,30,33)(H,31,32) 708.0;1838.0;796.0;263.0;163.0;163.0 2 197.0775:[c]1[c][c]c2[C]=C([C]=NN=[C])[C]([C])Oc2[c]1;197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];199.0564:[c]1[c][c]c2[C]=C([C]=NN=[C][O])[C]Oc2[c]1;301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.22670544 CNP0251329 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C10H15NO3]+;199.0564:[C11H8N2O2-H]+;301.1416:[C16H20N3O3-H]+;302.1451:[C16H20N3O3]+;303.1478:[C16H20N3O3]+H+ UHFFFAOYSA VBYRVFSKLIRPLQ 266.70976196571934 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0251329 1.0
0.7662944760141052 InChI=1S/C27H30N4O4/c1-35-15-14-30-17-18(20-7-2-3-8-23(20)30)6-4-10-25(32)28-19-11-12-22-21(16-19)27(34)31-13-5-9-24(31)26(33)29-22/h2-3,7-8,11-12,16-17,24H,4-6,9-10,13-15H2,1H3,(H,28,32)(H,29,33) 665.0;1158.0;1101.0;348.0;448.0;1013.0 2 197.0775:[C]1[C][C]N2[C]1[C]=Nc3[c][c][c][c]c3C2=O;199.0564:[C]([C])[C]1C(=Nc2[c][c][c][c]c2C([N]1)=O)[O];215.0223:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])N=[C][O];301.1416:[C][C][C]C(=Nc1[c][c]c2c([c]1)C(N3[C][C][C][C]3C(=N2)[O])=O)[O];302.1451:[C][C][C]C(=Nc1[c][c]c2c([c]1)C(N3[C][C][C][C]3C(=N2)[O])=O)[O];303.1478:[c]1[c][c]c2c([C][C][C]C(=Nc3[c][c][c][c][c]3)[O])[c]n([C][C])c2[c]1 474.22670544 CNP0402974 C27H30N4O4 197.0775:[C12H9N2O]+;199.0564:[C11H9N2O2-2H]+;215.0223:[C10H6N3O3-H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C20H18N2O]+H+ UHFFFAOYSA XLRKJIMBPRVZQJ 204.3782172933676 197.0775_349.7;199.0564_46.6;215.0223_34.1;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0402974 0.8735267415913023
0.6009836343495586 InChI=1S/C27H30N4O4/c1-5-17-6-8-18(9-7-17)15-28-24(32)16(2)31-25(33)27(3)23-20(12-13-30(27)26(31)34)21-14-19(35-4)10-11-22(21)29-23/h6-11,14,16,29H,5,12-13,15H2,1-4H3,(H,28,32) 1001.0;1670.0;653.0;653.0;753.0 2 197.0775:[C]([C])(C(=N[C])[O])N1C([C]([C])[N]C1=O)=O;199.0564:[c]1[c]c([c]c2[c]c([C]([C])[C]=O)nc12)O[C];301.1416:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O] 474.22670543999993 CNP0103352 C27H30N4O4 197.0775:[C8H10N3O3]+H+;199.0564:[C12H10NO2-H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA MQPZBBCBBCGPEC 160.2882020626637 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0103352 0.7981673438907676
0.5980712403169516 InChI=1S/C27H30N4O4/c1-4-5-8-14-28-24(32)19-9-6-7-10-22(19)31-25(33)27(2)23-18(13-15-30(27)26(31)34)20-16-17(35-3)11-12-21(20)29-23/h6-7,9-12,16,29H,4-5,8,13-15H2,1-3H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O];302.1451:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O];303.1478:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O] 474.22670543999993 CNP0134263 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA WYNVYIRBNOAMKT 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0134263 0.8007751308012172
0.5980712403169516 InChI=1S/C27H30N4O4/c1-16(2)11-13-28-24(32)19-7-5-6-8-22(19)31-25(33)27(3)23-18(12-14-30(27)26(31)34)20-15-17(35-4)9-10-21(20)29-23/h5-10,15-16,29H,11-14H2,1-4H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O];303.1478:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O] 474.22670543999993 CNP0219646 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA ZONPKIDOFKYAQZ 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0219646 0.7999287949095375
0.5980712403169516 InChI=1S/C27H30N4O4/c1-4-5-6-14-28-24(32)17-7-9-18(10-8-17)31-25(33)27(2)23-20(13-15-30(27)26(31)34)21-16-19(35-3)11-12-22(21)29-23/h7-12,16,29H,4-6,13-15H2,1-3H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c][c]c1N2C([C]([C])N([C])C2=O)=O;301.1416:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O;302.1451:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O;303.1478:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O 474.22670543999993 CNP0369836 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA LLLSZBJHHORVFD 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369836 0.7960695974445788
0.5848452221279596 InChI=1S/C26H34O8/c1-15(27)32-13-25(5)21-8-9-26(14-33-16(2)28)19-12-31-11-18(19)6-7-22(26)24(21,4)10-20(30)23(25)34-17(3)29/h11-12,21-23H,6-10,13-14H2,1-5H3 1539.0;1144.0;796.0;796.0;696.0;696.0 2 197.0775:[C]([C])O[C][C]([C])[C](C([C])=O)OC([C])=O;197.1142:C([C])(=O)O[C]1C([C][C]([C])[C]([C])[C]1[C])=O;199.0564:C([C])(=O)O[C][C]([C])[C]([C]=O)OC([C])=O;301.1416:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O;302.1451:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O;303.1478:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O 474.2253680479999 CNP0185482 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA DROVIZCBNUEQBB 155.98392998053637 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0185482 0.7932327731430439
0.5751076822288583 InChI=1S/C26H34O8/c1-7-13(2)21(28)33-20-19-15(4)17-10-24(12-31-16(5)27)22(29)32-18-9-8-14(3)23(20,6)25(18,30)11-26(19,24)34-17/h7,14,17-18,20,30H,8-12H2,1-6H3 1492.0;1392.0;1404.0;808.0;708.0;708.0 2 197.0775:[C]([C][C][C])[C]OC([C][C]OC([C])=O)=O;197.1142:[C]([C])=C([C])C(=O)O[C]C([C])([C][C])[C][O];199.0564:C([C])(=O)O[C]C1([C][C]O[C]1[C])C(=O)[O];301.1416:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O];302.1451:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O];303.1478:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O] 474.225368048 CNP0183907 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA QXUBAYPXCVQBAG 153.38683303191536 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0183907 0.8268222312628835
0.5590310092012718 InChI=1S/C26H34O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-17,20-21,23-24,27-28,30,32H,4-10H2,1-2H3 1156.0;1244.0;708.0;808.0;1404.0 2 197.0775:[C]1([C])[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O];199.0564:[C]1[C]OC2([C]([C][O])[C][C]O2)[C]([C]1[O])[O];301.1416:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4=C([C]13)C([C]([C]4)[O])=O)=O)[O];302.1451:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4=C([C]13)C([C]([C]4)[O])=O)=O)[O];303.1478:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3=C([C]12)C([C]([C]3[C][C][O])[O])=O 474.22536804799984 CNP0369664 C26H34O8 197.0775:[C10H14O4-H]+;199.0564:[C9H13O5-2H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA PONKIUWEWVOTHU 149.09902739552706 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369664 0.8172252373467896
0.5567572393563248 InChI=1S/C26H34O8/c1-31-24-11-17(12-25(26(24)30)33-19-4-2-3-5-19)22-14-18(28)13-20(34-22)8-6-16-7-9-21(29)23(10-16)32-15-27/h7,9-12,18-20,22,27-30H,2-6,8,13-15H2,1H3 708.0;1324.0;908.0;808.0;708.0 2 197.0775:[C]([C]c1[c][c]c(c([c]1)O[C][O])[O])[C][O];197.1142:[C]1[C][C][C]([C]1)Oc([c])c(c([c])O[C])[O];301.1416:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3;302.1451:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3;303.1478:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3 474.225368048 CNP0102334 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA DRNTXHORVURCTI 148.49259078141642 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0102334 0.8307991461297082
0.5547707236675333 InChI=1S/C27H30N4O4/c1-4-5-6-16-8-10-17(11-9-16)31-24(33)21-19(13-20(28)32)30-27(22(21)25(31)34)18-12-7-14(2)15(3)23(18)29-26(27)35/h7-12,19,21-22,30H,4-6,13H2,1-3H3,(H2,28,32)(H,29,35) 1201.0;1144.0;653.0;1101.0;1201.0 2 197.0775:[C]1([C]C(=[N])[O])[C]2[C](C([N]C2=O)=O)[C][N]1;199.0564:[C]([C])c1[c][c]c([c][c]1)N2C([C][C]C2=O)=O;301.1416:[C]([C])[C][C]c1[c][c]c([c][c]1)N2C([C]([C][C]C(=[N])[O])[C]C2=O)=O;302.1451:[C]([C])[C]c1[c][c]c([c][c]1)N2C([C]([C]([C]C(=[N])[O])[N])[C]C2=O)=O;303.1478:[C]([C])[C]c1[c][c]c([c][c]1)N2C([C]([C]([C]C(=[N])[O])[N])[C]C2=O)=O 474.22670544 CNP0390551 C27H30N4O4 197.0775:[C8H8N3O3+2H]+H+;199.0564:[C12H10NO2-H]+;301.1416:[C17H20N2O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H18N3O3+2H]+H+ UHFFFAOYSA VUIIPJCPWZTCIA 147.96276765491768 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0390551 0.7723300340606949
0.5543028729914574 InChI=1S/C27H30N4O4/c1-16-12-24(32)29-21-14-18(10-11-19(16)21)28-25(33)22(30-26(34)35-27(2,3)4)13-17-15-31(5)23-9-7-6-8-20(17)23/h6-12,14-15,22H,13H2,1-5H3,(H,28,33)(H,29,32)(H,30,34) 1838.0;610.0;610.0;710.0 2 197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.22670544 CNP0356749 C27H30N4O4 197.1142:[C10H15NO3]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA PPQOPTXWFITDMW 147.83798731246597 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0356749 0.773014992703321
0.5543028729914574 InChI=1S/C27H30N4O4/c1-27(2,3)35-26(33)30-23(13-18-16-31(4)24-9-7-6-8-21(18)24)25(32)29-19-12-17-10-11-20(34-5)14-22(17)28-15-19/h6-12,14-16,23H,13H2,1-5H3,(H,29,32)(H,30,33) 1838.0;610.0;610.0;710.0 2 197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.2267054400001 CNP0384951 C27H30N4O4 197.1142:[C10H15NO3]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA SCSSJOLMKWFSSR 147.83798731246597 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0384951 0.7761303734175569
0.5355329583342695 InChI=1S/C27H30N4O4/c1-16(2)35-14-8-13-28-25(32)19-10-5-7-12-22(19)31-26(33)23-15-20-18-9-4-6-11-21(18)29-24(20)17(3)30(23)27(31)34/h4-7,9-12,16-17,23,29H,8,13-15H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1058.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[c]1[c][c]c2c3[C][C]([C])[N][C]([C])c3nc2[c]1;199.0564:[c]1[c][c][c]c([c]1)N2C([C]N([C][C])C2=O)=O;215.0223:[c]1[c][c]c(c([c]1)N2C([C][N]C2=O)=O)C(=[N])[O];301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];303.1478:[c]1[c][c]c2c3[C][C](C([N]c4[c][c][c][c][c]4)=O)[N][C]([C])c3nc2[c]1 474.22670544 CNP0370159 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;215.0223:[C10H6N3O3-H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA XWZLVGBPHBJKDR 142.83186784213052 197.0775_349.7;197.1142_52.4;199.0564_46.6;215.0223_34.1;301.1416_999.0;302.1451_291.4;303.1478_55.8 7 8 1021 1021_CNP0370159 0.7703708284912025
0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-15-7-13-28-24(32)18-8-6-9-19(16-18)31-25(33)27(3)23-21(12-14-30(27)26(31)34)20-10-4-5-11-22(20)29-23/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c]c([c][c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c([c]c1C(=N[C][C][C])[O])N2C([C]([C])N([C][C])C2=O)=O;302.1451:[c]1[c][c]c([c]c1C(=N[C][C][C])[O])N2C([C]([C])N([C][C])C2=O)=O;303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0129377 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA NDCQYBTUSSDZLB 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0129377 0.7585703016269395
0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-16-8-14-28-24(32)20-10-5-7-12-22(20)31-25(33)27(3)23-19(13-15-30(27)26(31)34)18-9-4-6-11-21(18)29-23/h4-7,9-12,17,29H,8,13-16H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0136005 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA ZGWJETYZQZGBOI 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0136005 0.7591992389409087
0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-16-6-14-28-24(32)18-9-11-19(12-10-18)31-25(33)27(3)23-21(13-15-30(27)26(31)34)20-7-4-5-8-22(20)29-23/h4-5,7-12,17,29H,6,13-16H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c][c][c]c1N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c]c([c][c]c1N2C([C]([C])N([C][C])C2=O)=O)C([N][C][C][C])=O;302.1451:[c]1[c]c([c][c]c1N2C([C]([C])N([C][C])C2=O)=O)C([N][C][C][C])=O;303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0331490 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA HGAZXPLAOAVGNO 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0331490 0.7554853188722115
0.5146177623263001 InChI=1S/C22H30N6O6/c1-22(2,10-18(30)31)9-17(29)23-15-11-32-20-16(12-33-19(15)20)28-21(24-25-26-28)34-14-7-5-6-13(8-14)27(3)4/h5-8,15-16,19-20H,9-12H2,1-4H3,(H,23,29)(H,30,31) 665.0;1144.0;1025.0;1123.0;1123.0 2 197.0775:[C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)[O];197.1142:[C]1([C]O[C][C]1O[C])N=C([C][C]([C])[C])[O];301.1416:[c]1[c][c]c([c]c1N([C])[C])Oc2nnnn2[C]3[C]O[C]([C][C])[C]3;302.1451:[c]1[c][c]c([c]c1N([C])[C])Oc([n])n([C]2[C]O[C]3[C][C]O[C]23)[n];303.1478:[c]1[c][c]c([c]c1N([C])[C])Oc([n])n([C]2[C]O[C]3[C][C]O[C]23)[n] 474.2226826800001 CNP0235267 C22H30N6O6 197.0775:[C7H8N4O3]+H+;197.1142:[C10H16NO3-H]+;301.1416:[C15H18N5O2]+H+;302.1451:[C15H18N4O3]+;303.1478:[C15H18N4O3]+H+ UHFFFAOYSA ZYHBESMQLKQEGX 137.25358089337865 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0235267 0.761204776546361
0.5132225295794433 InChI=1S/C26H34O8/c1-7-8-20(29)32-18-10-9-14(2)13-19-26(25(6,34-26)23(30)33-19)22(31-16(4)27)21-15(3)17(28)11-12-24(18,21)5/h11-13,15,18-19,21-22H,7-10H2,1-6H3 1156.0;1492.0;1060.0;1056.0;1056.0;1156.0 2 197.0775:C([C])([C])=[C][C]1C2([C][O])C([C])(C(=O)O1)O2;197.1142:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C]=[C][C]=O;199.0564:C([C])(=O)O[C]C12[C]([C])OC(C1([C])O2)=O;301.1416:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O;302.1451:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O;303.1478:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O 474.225368048 CNP0418611 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H9O5+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA VNRIROBBQOOLJE 136.88145869957765 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0418611 0.798525836481386
0.5123178255444908 InChI=1S/C26H34O8/c1-11(2)9-16(27)17-22(31)15(20(29)13(5)23(17)34-8)10-26(7)24(32)14(6)21(30)18(25(26)33)19(28)12(3)4/h11-12,29,31-33H,9-10H2,1-8H3 696.0;1144.0;1056.0;1056.0;1156.0 2 197.0775:[C]([C])([C])C(C(C(C([C])=[C][O])=O)=[C][O])=O;197.1142:[C]([C])([C])C([C]=C([C]([C])C(=[C][C])[O])[O])=O;301.1416:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O;302.1451:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O;303.1478:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O 474.2253680479999 CNP0285479 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ZGEBLIPEIZCKDH 136.64016530176607 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0285479 0.7558683649110682
0.5115536319666201 InChI=1S/C26H34O8/c1-14-7-9-23(32-17(4)28)26(6)21(14)12-20-15(2)25(30)34-22(20)11-19(13-31-16(3)27)8-10-24(26)33-18(5)29/h7,11,21-24H,8-10,12-13H2,1-6H3 796.0;1156.0;1044.0;1044.0;1056.0 2 197.0775:[C]([C]C(=[C])[C]OC([C])=O)[C]OC([C])=O;197.1142:[C]1[C]=C([C])[C]C([C])([C]1[O])[C]OC([C])=O;301.1416:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;302.1451:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;303.1478:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2)C([C])([C]1)[C]([C])OC([C])=O 474.225368048 CNP0201210 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H23O4]+ UHFFFAOYSA NESDQNZSMCVXPS 136.43634741451643 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0201210 0.7771631633825841
0.5101888981408972 InChI=1S/C26H35ClN2O4/c1-32-13-12-28(15-17-6-5-11-29-10-3-2-9-23(17)29)16-21-24(30)22(27)14-20-18-7-4-8-19(18)26(31)33-25(20)21/h14,17,23,30H,2-13,15-16H2,1H3 686.0;686.0;786.0 2 301.1416:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O];302.1451:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O];303.1478:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O] 474.2285352800001 CNP0254263 C26H35ClN2O4 301.1416:[C17H19NO4]+;302.1451:[C17H19NO4]+H+;303.1478:[C17H19NO4+H]+H+ UHFFFAOYSA HQLHZKMUJHOTSC 136.07235958071132 301.1416_999.0;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0254263 0.7829431238925447
0.509843360240341 InChI=1S/C26H34O8/c1-13-10-21-19(15(3)25(30)34-21)12-20-14(2)8-9-23(32-17(5)28)26(20,7)24(33-18(6)29)22(11-13)31-16(4)27/h8,10,20-24H,9,11-12H2,1-7H3 796.0;1156.0;1044.0;1044.0;1144.0 2 197.0775:C([C])(=[C])[C][C]([C]OC([C])=O)OC([C])=O;197.1142:[C]1[C]=C([C])[C]C([C])([C]1[O])[C]OC([C])=O;301.1416:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;302.1451:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;303.1478:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O 474.225368048 CNP0156775 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA UVULRSYDTPPXKK 135.98020124950386 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0156775 0.786214232362393
0.5090063862871704 InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,29-31,33-34H,8-10H2,1-7H3 896.0;696.0;1056.0;1056.0;1156.0 2 197.0775:[C]([C])C(c1c(c([C])c([c]c1[O])[O])[O])=O;197.1142:[C]([C])[C]([C])C(C([C]=O)=C([C]([C])[C])[O])=O;301.1416:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O;302.1451:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O;303.1478:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O 474.225368048 CNP0282466 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA HQVWMGKZNGHGNX 135.7569721256822 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0282466 0.7506766336193653
0.5084398066691451 InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3 1256.0;1392.0;1539.0;1056.0;1056.0;1156.0 2 197.0775:C([C])(=O)O[C]([C][C]OC([C])=O)[C]([C])[C];197.1142:[C]1[C][C][C]([C])C([C])([C]OC([C])=O)[C]1[O];199.0564:[C]([C])O[C]([C]OC([C])=O)[C]OC([C])=O;301.1416:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O];302.1451:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O];303.1478:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O] 474.225368048 CNP0261148 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA PPFRBUXKYCVYTK 135.60585981062405 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0261148 0.7672519886977184
0.501085563077471 InChI=1S/C27H30N4O4/c1-15(2)22(26(33)28-12-13-35-3)30-25(32)21-14-19-16-8-6-7-11-20(16)29-23(19)24-17-9-4-5-10-18(17)27(34)31(21)24/h4-11,15,21-22,24,29H,12-14H2,1-3H3,(H,28,33)(H,30,32) 1044.0;1201.0;1001.0;1101.0;1201.0 2 197.0775:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=O;199.0564:[c]1[c][c]c2c([c]1)C(N([C]([C])C(=[N])[O])[C]2)=O;301.1416:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1 474.2267054400001 CNP0226856 C27H30N4O4 197.0775:[C12H9N2O]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H18N3O3+2H]+H+ UHFFFAOYSA HKUFPGQNVOMVRJ 133.64441125285072 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0226856 0.7529763073777274
0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-8-7-9-18(14-17)35-4)31-25(33)27(3)23-20(12-13-30(27)26(31)34)19-10-5-6-11-21(19)29-23/h5-11,14,16,22,29H,12-13,15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c][c][c][c]c1[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[c]1[c][c][c][c]c1[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[c]1[c][c]c([c]c1[C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O])O[C] 474.22670544 CNP0295335 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA UDAVUBVKKQOLBC 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0295335 0.7489037902359246
0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-5-8-12-21(17)35-4)31-25(33)27(3)23-19(13-14-30(27)26(31)34)18-10-6-7-11-20(18)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c][c]c([C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O])[c][c]1;302.1451:[c]1[c][c]c([C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O])[c][c]1;303.1478:[c]1[c][c]c([C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O])c([c]1)O[C] 474.22670544 CNP0320772 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA CTYQLIOMRUJOFG 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0320772 0.7500015841653077
0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-11-18(35-4)12-10-17)31-25(33)27(3)23-20(13-14-30(27)26(31)34)19-7-5-6-8-21(19)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c]c([c][c][c]1)[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[c]1[c]c([c][c][c]1)[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O] 474.22670544 CNP0347482 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA SIEJYPDWUNHIIJ 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0347482 0.7491684621255855
0.4972953119677151 InChI=1S/C26H34O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h8,11,13,15-16,19-20,31H,6-7,9-10,12H2,1-5H3,(H,28,29) 1244.0;1056.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C]C(=O)[O])[C]([C])[C]([C][C]=O)[C]([C])[O];197.1142:[C]([C][C]=O)[C]([C])[C]([C][C]=O)C([C])([C])[O];301.1416:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;302.1451:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;303.1478:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3 474.2253680479999 CNP0330512 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA XOLSJMIEVDNTJP 132.63351428157745 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0330512 0.7621434455971177
0.4953616138588791 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3 896.0;1144.0;1156.0;1056.0;1056.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])[C]([C])C(C(=[C][O])C([C]([C])[C])=O)=O;301.1416:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O 474.225368048 CNP0224947 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA NQGCBDWQKDAGTK 132.11777811925623 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0224947 0.7510080843372953
0.4942640165143346 InChI=1S/C26H34O8/c1-7-24(5)8-9-26-17-15(11-33-26)10-16(34-14(4)27)25(6,12-32-23(31)13(2)3)18(17)20(28)21(29)19(26)22(24)30/h7,13,15-16,22,29-30H,1,8-12H2,2-6H3 1244.0;1492.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C](=[C])C([C])([C])[C](C(=[C][O])[C]([C])O[C])[O];301.1416:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C];302.1451:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C];303.1478:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C] 474.225368048 CNP0226531 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA SMMDNXPJHYVVLM 131.82503819275857 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0226531 0.780272942773633
0.4940153136413589 InChI=1S/C26H34O8/c1-7-23(5)8-9-25-17(11-23)19(28)20(29)21-24(6,13-32-22(30)14(2)3)18(34-15(4)27)10-16(12-33-25)26(21,25)31/h7,11,14,16,18,29,31H,1,8-10,12-13H2,2-6H3 1244.0;1539.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C]([C])([C])C(=O)O[C][C]([C])[C]([C])O[C][C];301.1416:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O;302.1451:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O;303.1478:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O 474.2253680479999 CNP0072519 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA NPLMEFDXIMEPNJ 131.75870670870702 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0072519 0.7831648964445147
0.4940153136413589 InChI=1S/C26H34O8/c1-7-25(5)9-15-18-17-14(10-32-15)8-16(34-13(4)27)26(6,11-33-24(31)12(2)3)20(17)22(29)21(28)19(18)23(25)30/h7,12,14-16,23,28-30H,1,8-11H2,2-6H3 1244.0;1539.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C]([C])([C])C(=O)O[C][C]([C])[C]([C])O[C][C];301.1416:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C];302.1451:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C];303.1478:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C] 474.225368048 CNP0315176 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA GRQMDIMRBBXMQF 131.75870670870702 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0315176 0.7598175349201013
0.4884634152407712 InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3 1392.0;1756.0;1392.0;1256.0;1156.0;796.0 2 197.0775:C([C])(=O)O[C]C(=[C][C][C])[C]OC([C])=O;197.1142:[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])OC([C])=O;199.0564:C([C])(=O)O[C]C(=[C])[C]([C][O])OC([C])=O;301.1416:[C]1([C])[C][C]2[C]([C]3[C]=C([C])[C]([C]([C]1C3=O)[O])OC([C])=O)C2([C])[C];302.1451:[C]1([C])[C][C]2[C]([C]3[C]=C([C])[C]([C]([C]1C3=O)[O])OC([C])=O)C2([C])[C];303.1478:C1([C])=[C]C2([C]([C])[C][C]3[C]([C]C2=O)C3([C])[C])[C]([C]1OC([C])=O)[O] 474.225368048 CNP0284051 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H11O5]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA IMTIXJBINQBHFH 130.2779612078284 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0284051 0.7836448824013084
0.4877612710728502 InChI=1S/C26H34O8/c1-13(2)14-8-10-24(4)15(23(14,3)11-9-16(27)28)12-25(5)18-17(24)19(29)33-20(18)34-26(6,21(25)30)22(31)32-7/h8,15,17-18,20H,1,9-12H2,2-7H3,(H,27,28) 1144.0;1604.0;1404.0;1256.0;1156.0;1056.0 2 197.0775:[C]12[C]C(=O)O[C]1O[C]([C])C(C2([C])[C])=O;197.1142:[C]1[C][C]([C])[C]2[C](C(=O)O[C]2[O])C1([C])[C];199.0564:[C]1([C][C]([C])C(C([C])(C(=O)O[C])O1)=O)[O];301.1416:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C];302.1451:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C];303.1478:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C] 474.225368048 CNP0434862 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H11O5]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA VDWXQORXQJDRNE 130.0906925039366 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0434862 0.7757187518140608
0.4874746965137753 InChI=1S/C27H30N4O4/c1-34-22-7-3-18(4-8-22)14-28-24-11-12-25(32)31-16-19-13-20(26(24)31)17-30(15-19)27(33)29-21-5-9-23(35-2)10-6-21/h3-12,19-20,28H,13-17H2,1-2H3,(H,29,33) 1013.0;960.0;1060.0;1449.0 2 197.0775:[c]1[c]c([c][c][c]1)[C][N]c2[c][c]c(n[c]2)=O;301.1416:[c]1[c]c([c][c]c1O[C])[N]C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;302.1451:[c]1[c]c([c][c]c1O[C])[N]C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;303.1478:[c]1[c]c([c][c]c1O[C])[N]C(N([C][C]([C])[C]nc([c][c])=O)[C])=O 474.22670544 CNP0067821 C27H30N4O4 197.0775:[C12H8N2O]+H+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA MKRLHYNLPIDORK 130.0142602715003 197.0775_349.7;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0067821 0.7468851840638607
0.4867139854155825 InChI=1S/C26H34O8/c1-13-17-8-9-31-20(17)11-19-18(13)10-22(33-15(3)28)26(30)24(5,6)12-21(32-14(2)27)23(25(19,26)7)34-16(4)29/h11,21-23,30H,8-10,12H2,1-7H3 1920.0;1056.0;1044.0;1044.0;1144.0 2 197.0775:C([C])(=O)O[C]([C])[C]([C]([C])[c])OC([C])=O;197.1142:C([C])(=O)O[C]1[C][C]C([C])([C])[C]([C]1[C])[O];301.1416:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O;302.1451:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O;303.1478:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O 474.225368048 CNP0184439 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H17O3]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA JFKZQGISTANGQM 129.8113711955766 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0184439 0.7758249458470222
0.4852555028172743 InChI=1S/C26H34O8/c1-5-15(2)21(27)34-20-7-10-26(30)23(3,24(20,4)29)9-6-17(19-14-32-19)25(26)12-18(33-22(25)28)16-8-11-31-13-16/h5,8,11,13,17-20,29-30H,6-7,9-10,12,14H2,1-4H3 1244.0;1492.0;1056.0;1156.0;1256.0 2 197.0775:[C]1[C][C](C([C])(C([C])([C])[C]1[O])[O])O[C]=O;197.1142:[C]([C][C][C]1[C]O1)C([C])([C]([C])[O])[C]([C])[O];301.1416:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C];302.1451:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C];303.1478:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C] 474.225368048 CNP0405536 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H20O4+2H]+H+ UHFFFAOYSA RWFMEWHWEGIWSX 129.42237964895068 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0405536 0.7588869784025348
0.4848552521538198 InChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29) 1409.0;871.0;1068.0;1168.0;1268.0 2 197.0775:[C]1[C][C][C]C2([C]1)O[C][C](O[C][C][O])O2;197.1142:[C]1[C][C][C]C2([C]1)O[C]([C]O2)[C]C(=[N])[O];301.1416:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F;302.1451:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F;303.1478:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F 474.216614932 CNP0280263 C25H31FN2O6 197.0775:[C10H14O4-H]+;197.1142:[C10H14NO3]+H+;301.1416:[C17H17FN2O2]+H+;302.1451:[C17H17FN2O2+H]+H+;303.1478:[C17H17FN2O2+2H]+H+ UHFFFAOYSA GPGJEJUNCOOXHD 129.3156288897741 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0280263 0.7616110321456806
0.4848100004630943 InChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3 796.0;1156.0;1256.0;1156.0;1056.0 2 197.0775:C([C])(=[C][C]OC([C])=O)[C][C]OC([C])=O;197.1142:C([C])([C][C]([C]=[C][C])[O])=[C][C]OC([C])=O;301.1416:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O;302.1451:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O;303.1478:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O 474.225368048 CNP0248776 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA AEECRLMJHMQCTF 129.30355982211216 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0248776 0.7751911138543086
0.4836387847558285 InChI=1S/C26H34O8/c1-15-8-7-9-21(14-31-18(4)27)13-24-25(17(3)26(30)34-24)23(33-20(6)29)12-16(2)11-22(10-15)32-19(5)28/h8,11,13,22-25H,3,7,9-10,12,14H2,1-2,4-6H3 796.0;1320.0;1256.0;1156.0;1056.0 2 197.0775:C([C])(=[C][C]OC([C])=O)[C][C]OC([C])=O;197.1142:[C]([C])[C][C]([C]=C([C])[C][C]OC([C])=O)[O];301.1416:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O;302.1451:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O;303.1478:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O 474.225368048 CNP0195598 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA WKAWBRIOISNREX 128.9911851596168 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0195598 0.7705413511423675
0.4828477148260572 InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3 1392.0;1144.0;1156.0;1056.0;1056.0 2 197.0775:[C]1([C]C(=O)O[C]1)C(C([C])([C][C][O])[C])=O;197.1142:[C]1([C][C]([C])[C]2[C]C(=O)O[C]C2([C])[C]1)[O];301.1416:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C];302.1451:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C];303.1478:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C] 474.225368048 CNP0185821 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA BIJFTRIMTHYJOV 128.78019908694927 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0185821 0.7776386162853637
0.4734933382223003 InChI=1S/C25H29F3N4O2/c1-31-20(11-12-22(33)30-19-5-3-2-4-6-19)15-29-24(34)23-21(31)13-14-32(23)16-17-7-9-18(10-8-17)25(26,27)28/h2-10,20-21,23H,11-16H2,1H3,(H,29,34)(H,30,33) 958.0;1756.0;710.0;1672.0;1772.0 2 197.1142:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];199.0564:[c]1[c]c([c][c]c1C(F)(F)F)[C]N([C])[C];301.1416:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C]2C(=[N])[O])[N][C];302.1451:[c]([c][c][C]N1[C][C][C]2[C]1C(=N[C][C]N2[C])[O])[c]C(F)(F)F;303.1478:[c]([c][c][C]N1[C][C][C]2[C]1C(=N[C][C]N2[C])[O])[c]C(F)(F)F 474.224260828 CNP0015676 C25H29F3N4O2 197.1142:[C9H14N3O2]+H+;199.0564:[C10H9F3N-H]+;301.1416:[C14H16F3N3O+H]+H+;302.1451:[C14H17F3N3O+H]+H+;303.1478:[C14H17F3N3O+2H]+H+ UHFFFAOYSA RPUNISRVZKMISA 126.28529552962355 197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0015676 0.7289844924371526
0.4706339002091552 InChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3 1256.0;1156.0;1144.0;1244.0;1492.0 2 197.0775:[C]1([C])[C][C]C([C])([C])C1(C([C][O])=O)O[O];197.1142:[C]1([C])[C][C][C]([C])[C]1C([C]OC([C])=O)=O;301.1416:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C]OC([C])=O)=O)O[O];302.1451:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C]OC([C])=O)=O)O[O];303.1478:[C]([C])([C])C(C([C]OC([C])=O)=O)([C]([C])[C][C]OC([C])=O)O[O] 474.2253680479999 CNP0385824 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C14H19O7+H]+H+;302.1451:[C14H19O7+2H]+H+;303.1478:[C14H21O7+H]+H+ UHFFFAOYSA RLPYBDPXYUMMPL 125.52265549778188 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0385824 0.7553355983507543
0.4682575782041426 InChI=1S/C27H30N4O4/c1-29(2)13-6-14-30-16-23(32)31-22(26(30)33)15-20-19-7-4-5-8-21(19)28-24(20)25(31)17-9-11-18(12-10-17)27(34)35-3/h4-5,7-12,22,25,28H,6,13-16H2,1-3H3 958.0;653.0;2241.0;1506.0;1406.0;1101.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C][C]N1[C]C([N][C]C1=O)=O)N([C])[C];199.0564:[c]1[c]c([c][c]c1C(=O)O[C])[C][c]n[c][c];301.1416:[c]1[c]c([c][c]c1C(=O)O[C])[C][N][C]C([N][C][C][C]N([C])[C])=O;302.1451:[c]1[c]c([c][c]c1C(=O)O[C])[C][N][C]C([N][C][C][C]N([C])[C])=O;303.1478:[c]1[c]c([c][c]c1C(=O)O[C])[C]N2[C]C(N([C][C][C])[C]C2=O)=O 474.2267054400001 CNP0384455 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H15N3O2]+;199.0564:[C12H10NO2-H]+;301.1416:[C16H21N3O3-2H]+;302.1451:[C16H21N3O3-H]+;303.1478:[C16H17N2O4+H]+H+ UHFFFAOYSA QYGVZZPWWVRIMW 124.8888672214711 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0384455 0.7318617818440833
0.467766681539536 InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,28-32H,8-10H2,1-7H3 896.0;696.0;1320.0;1320.0;1420.0 2 197.0775:[C]([C])C(c1c(c([C])c([c]c1[O])[O])[O])=O;197.1142:[C]([C])[C]([C])C(=[C]C(C([C])([C])[C]=O)=O)[O];301.1416:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O;302.1451:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O;303.1478:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O 474.225368048 CNP0085946 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA VBAHSVOUMVKKFK 124.7579402889041 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0085946 0.7331577549980572
0.4626441897654845 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,28-31H,8-11H2,1-7H3 896.0;1144.0;1320.0;1320.0;1420.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])[C]([C])C(=[C]C(C([C])([C])[C]=O)=O)[O];301.1416:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O 474.225368048 CNP0086350 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA IGXZHTRJUHUQRL 123.39172172717548 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0086350 0.7332114855911281
0.4620269020465577 InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3 1404.0;696.0;696.0;1504.0;1404.0;1404.0 2 197.0775:C(=[C])([C])[C]([C])C(C([C])(C(=O)O[C])[O])=O;197.1142:[C]1[C]C(C([C])([C])[C](C([C][O])=O)[C]1[C])=O;199.0564:C1([C][C]([C])C(C([C])(C(=O)O[C])O1)=O)=O;301.1416:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O;302.1451:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O;303.1478:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O 474.225368048 CNP0243918 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA VOCWMGRIYMFSCC 123.22708506659612 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0243918 0.7508129297473135
0.4611726870841829 InChI=1S/C26H34O8/c1-7-8-18(28)20-23(31)15(10-9-12(2)3)22(30)16(24(20)32)11-17-25(33)19(14(5)27)21(29)13(4)26(17)34-6/h12,29-33H,7-11H2,1-6H3 448.0;896.0;1584.0;1584.0;1584.0 2 197.0775:c1([C])c(c(C([C])=O)c([c]c1O[C])[O])[O];197.1142:[C]([C][C]([C])[C])c1c([c]c([c]c1[O])[O])[O];301.1416:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];302.1451:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];303.1478:[C]([C])[C]C(c1c(c([C][C][C]([C])[C])c(c([C][c][c])c1[O])[O])[O])=O 474.225368048 CNP0145691 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA KNEYBBCOMDUTJV 122.9992575973136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0145691 0.7276626717690526
0.4611726870841829 InChI=1S/C26H34O8/c1-11(2)8-9-15-22(30)16(24(32)19(23(15)31)20(28)12(3)4)10-17-25(33)18(14(6)27)21(29)13(5)26(17)34-7/h11-12,29-33H,8-10H2,1-7H3 448.0;896.0;1584.0;1584.0;1584.0 2 197.0775:c1([C])c(c(C([C])=O)c([c]c1O[C])[O])[O];197.1142:[C]([C][C]([C])[C])c1c([c]c([c]c1[O])[O])[O];301.1416:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];302.1451:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];303.1478:[C]([C][C]([C])[C])c1c(c([C][c][c])c(c(C([C]([C])[C])=O)c1[O])[O])[O] 474.225368048 CNP0238575 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA ZHNISMFQHUAUKA 122.9992575973136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0238575 0.7277223132896723
0.4553473492240589 InChI=1S/C27H30N4O4/c1-34-23-9-5-3-7-19(23)26-25-20(18-6-2-4-8-21(18)28-25)16-22-27(33)30(17-24(32)31(22)26)11-10-29-12-14-35-15-13-29/h2-9,22,26,28H,10-17H2,1H3 958.0;1449.0;1361.0;1361.0;1306.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C]N([C])[C])N1[C]C([N][C]([C])C1=O)=O;301.1416:[c]1[c][c]c(c([c]1)O[C])[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O;302.1451:[c]1[c][c]c(c([c]1)O[C])[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O;303.1478:[c]1[c][c]c(c([c]1)O[C])[C][N][C]C([N][C][C]N2[C][C]O[C][C]2)=O 474.22670544 CNP0369258 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA OQXLDLKOYDBYRU 121.44558312327004 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369258 0.7331321695871346
0.4553473492240589 InChI=1S/C27H30N4O4/c1-34-19-6-4-5-18(15-19)26-25-21(20-7-2-3-8-22(20)28-25)16-23-27(33)30(17-24(32)31(23)26)10-9-29-11-13-35-14-12-29/h2-8,15,23,26,28H,9-14,16-17H2,1H3 958.0;1449.0;1361.0;1361.0;1306.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C]N([C])[C])N1[C]C([N][C]([C])C1=O)=O;301.1416:[c]1[c][c]c([c]c1[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O)O[C];302.1451:[c]1[c][c]c([c]c1[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O)O[C];303.1478:[c]1[c][c]c([c]c1[C][N][C]C([N][C][C]N2[C][C]O[C][C]2)=O)O[C] 474.22670544 CNP0377456 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA HZTPKCHLLXYTCD 121.44558312327004 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0377456 0.7321943022740834
0.455101629449061 InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3 1392.0;796.0;1492.0;1492.0;1392.0;1392.0 2 197.0775:[C](=[C])[C]([C])[C]([C]OC([C])=O)OC([C])=O;197.1142:[C]1[C][C]([C]([C])[C](C1([C])[C])[O])OC([C])=O;199.0564:C([C])(=O)O[C][C]([C]([C][C])[O])OC([C])=O;301.1416:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O];302.1451:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O];303.1478:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O] 474.225368048 CNP0320840 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H18O3-H]+;199.0564:[C9H12O5-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA LNEQDVOGNPILGB 121.38004726057008 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0320840 0.7412441652396943
0.4514953030750041 InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 796.0;1144.0;1492.0;1392.0;1392.0 2 197.0775:[C]1[C][C]([C]C([C])([C]1[C]=O)[O])OC([C])=O;197.1142:[C]1[C][C]C2([C])C([C]([C][C]([C])C12[O])[O])=O;301.1416:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];302.1451:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];303.1478:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O] 474.225368048 CNP0263556 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA XXSLQZSNYAXLDC 120.41820481177464 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0263556 0.7587150445906311
0.4514953030750041 InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3 796.0;1144.0;1492.0;1392.0;1392.0 2 197.0775:[C]1[C][C]([C]C([C])([C]1[C]=O)[O])OC([C])=O;197.1142:[C]1[C][C]C2([C])[C](C([C][C]([C])C12[O])=O)[O];301.1416:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];302.1451:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];303.1478:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O] 474.225368048 CNP0284117 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA REKMANOBFAZROQ 120.41820481177464 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0284117 0.7565219506699967
0.4492616716940399 InChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3 796.0;1256.0;1504.0;1404.0;1404.0 2 197.0775:[C]12[C][C]3[C]([C][O])C([C])([C]1)OC([C])(O2)O3;197.1142:[C]([C])C12[C][C]3[C][C]([C]1[C])OC([C])(O3)O2;301.1416:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O];302.1451:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O];303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O] 474.225368048 CNP0209838 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA IROGPDLPDYVVFG 119.82247351783852 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0209838 0.7699771424877925
0.4481748701727867 InChI=1S/C26H34O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16,19-22,31H,5,9,12H2,1-4,6-7H3 1144.0;1404.0;1420.0;1320.0;1268.0 2 197.0775:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)OC([C])=O;197.1142:[C]([C])C([C])([C]C(=O)O[C]([C][C]=[C])[C])[O];301.1416:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]([C]([C])[C]([C])[C]1[C])[C]2;302.1451:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]([C]([C])[C]([C])[C]1[C])[C]2;303.1478:[C]([C])C([C])([C]C(=O)O[C]1[C][C]C2([C])[C]([C]=[C]C2=O)[C]([C])[C]1)[O] 474.225368048 CNP0085278 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA BQWLRUGJJOOTDC 119.53261294280112 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0085278 0.7663329105421965
0.444622190490033 InChI=1S/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 1056.0;1156.0;796.0;1656.0;1656.0;1492.0 2 197.0775:C([C])(=O)O[C]1[C][C][C]([C]=O)C([C])([C]1)[O];197.1142:[C]1[C][C][C]C2([C]=O)[C]([C][C][C]C12[O])[O];199.0564:C([C])(=O)O[C]1[C][C]([C]([C]=O)[C]([C]1)[O])[O];301.1416:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;302.1451:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C])[O])(C2([C])[C][C])[O] 474.225368048 CNP0103208 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA BSHOWDODIUWLNU 118.58507859027344 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0103208 0.7424575057533757
0.444622190490033 InChI=1S/C26H34O8/c1-15(28)34-21-11-17(29)12-24(31)9-6-20-19(25(21,24)14-27)5-8-23(2)18(7-10-26(20,23)32)16-3-4-22(30)33-13-16/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 1056.0;1156.0;796.0;1656.0;1656.0;1492.0 2 197.0775:C([C])(=O)O[C]1[C][C][C]C([C])([C]1[C]=O)[O];197.1142:[C]1[C][C][C]C2([C]=O)[C][C][C]([C]C12[O])[O];199.0564:C([C])(=O)O[C]1[C][C]([C][C]([C]1[C]=O)[O])[O];301.1416:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;302.1451:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C])[O])(C2([C])[C][C])[O] 474.225368048 CNP0181806 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA RKMAEUSVJAICNS 118.58507859027344 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0181806 0.7431317396514364
0.4446193357849784 InChI=1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3 1244.0;1056.0;1392.0;1392.0;1492.0 2 197.0775:[C]1[C][C]([C])C2([C][O])[C]([C])OC1(O[C])O2;197.1142:[C]1[C][C]([C])C2([C])C([C])([C])OC1(O[C])O2;301.1416:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O;302.1451:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O;303.1478:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O 474.225368048 CNP0332074 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ZVFMDVFPBVFGPG 118.58431721256784 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0332074 0.8025080115536097
0.4424259642851286 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(32-3)14-21(33-4)22(16)26(31)34-24-18(12-10-8-6-2)23(25(29)30)19(27)15-20(24)28/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;908.0;908.0;1772.0;1672.0;1572.0 2 197.0775:[C]([C])[C]c1c(c([c]c([c]1)[O])[O])C(=O)[O];197.1142:[C]([C])[C][C][C]c1[c]c([c]c(c1[O])[O])[O];199.0564:[C]([C])c1c(c([c]c(c1[O])[O])[O])C(=O)[O];301.1416:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O;302.1451:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O;303.1478:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O 474.225368048 CNP0176247 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA MROFWNYZINEHSQ 117.9993236219405 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0176247 0.7184766720264731
0.4395837590730679 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(27)14-20(22(16)26(31)33-4)34-24-18(12-10-8-6-2)23(25(29)30)19(28)15-21(24)32-3/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0;1772.0;1672.0;1572.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)O[C])[O])[O];197.1142:[C]([C])[C][C][C]c([c][c][O])[c]C(=O)O[C];199.0564:c1([C])c(c([c]c(c1[O])O[C])[O])C(=O)[O];301.1416:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O];302.1451:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O];303.1478:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O] 474.225368048 CNP0249005 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA FVGIGMWEANQQSW 117.24127974637406 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0249005 0.7215097674910208
0.4385319660577012 InChI=1S/C26H34O8/c1-14(27)34-19-12-25(31)20(23(2)8-6-16(28)10-18(19)23)11-21(29)24(3)17(7-9-26(24,25)32)15-4-5-22(30)33-13-15/h4-5,10,13,16-17,19-21,28-29,31-32H,6-9,11-12H2,1-3H3 1492.0;696.0;1492.0;1392.0;1392.0 2 197.0775:[C][C][C]([C]=[C][C]([C][C][O])OC([C])=O)[O];197.1142:[C]1[C][C]([C]=C([C]([C])OC([C])=O)[C]1[C])[O];301.1416:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O];302.1451:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O];303.1478:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O] 474.225368048 CNP0202007 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA VISZQEIOBOOGPB 116.9607562816084 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0202007 0.7407571725023596
0.4352602605849993 InChI=1S/C26H34O8/c1-15-11-20(32-17(3)28)22(29)25(14-31-16(2)27)21(33-23(30)18-9-7-6-8-10-18)12-19-13-26(15,25)34-24(19,4)5/h6-10,15,19-22,29H,11-14H2,1-5H3 1392.0;1056.0;1056.0;1156.0 2 197.1142:C([C])(=O)O[C][C][C]1[C][C]([C])C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C];302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C];303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C] 474.225368048 CNP0251866 C26H34O8 197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA SJCCUQCEQOTXML 116.08816049376212 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0251866 0.7312547147175221
0.4313414320057729 InChI=1S/C26H34O8/c1-11(2)9-17(27)18-23(31)15(21(29)13(5)25(18)33-7)10-16-22(30)14(6)26(34-8)19(24(16)32)20(28)12(3)4/h11-12,29-32H,9-10H2,1-8H3 896.0;1224.0;1584.0;1584.0;1684.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])([C])[C]C(c([c][O])c([c][C])O[C])=O;301.1416:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O 474.225368048 CNP0265841 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA XPVNUKVWLFSKGL 115.04297065621222 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0265841 0.7145899470103451
0.4286456090022105 InChI=1S/C27H30N4O4/c1-33-23-9-8-18(16-24(23)34-2)25-26-20(19-6-3-4-7-21(19)29-26)17-22(30-25)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,30H,5,10-15H2,1-2H3,(H,28,32) 853.0;1325.0;2285.0;1730.0;1989.0;1529.0 2 197.0775:[c]1[c][c]c2c-3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;199.0564:[c]1[c]c([c]c(c1O[C])O[C])-[c][c]n[c][c];301.1416:[c]1[c]c([c]c(c1O[C])O[C])-c2[c]-[c][c]c(C([N][C][C][C])=O)n2;302.1451:[c]1[c]c([c]c(c1O[C])O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O;303.1478:[c]1[c][c]c2c-3[c]c(C([N][C][C][C])=O)nc(-c([c][c])[c])c3nc2[c]1 474.22670543999993 CNP0349529 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H16N3O2-H]+;199.0564:[C12H10NO2-H]+;301.1416:[C17H18N2O3+2H]+H+;302.1451:[C16H21N3O3-H]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA VLGYOPHQGQZESI 114.32396834463036 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0349529 0.7286060440027675
0.4250066279880331 InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(29-5)14(13)2)12-19(34-15(3)27)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;1920.0;1584.0;1572.0;1324.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[C];197.1142:[C]([C])[C]([C])[C]([c][c][c]OC([C])=O)O[C];301.1416:[C]1([C])[C][c][c]-c2c([c]c(c(c2O[C])O[C])OC([C])=O)[C][C]1[C];302.1451:[C]1[C]c2[c]c(c(c(c2-[c]c([c])[C]([C]1[C])O[C])O[C])O[C])O[C];303.1478:[C]1([C])[C]c2[c]c(c(c(c2-[c][c][C]([C]1[C])O[C])O[C])O[C])O[C] 474.225368048 CNP0133280 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA QDWKAQBAWDLENP 113.35341658454136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0133280 0.7339752456316154
0.424963374734996 InChI=1S/C27H30N4O4/c1-33-18-8-9-24(34-2)21(16-18)26-25-20(19-6-3-4-7-22(19)29-25)17-23(30-26)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,30H,5,10-15H2,1-2H3,(H,28,32) 853.0;1325.0;2285.0;1730.0;1989.0;1889.0 2 197.0775:[c]1[c][c]c2c-3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;199.0564:[c]1[c]c([c]c(c1O[C])-[c][c]n[c][c])O[C];301.1416:[c]1[c]c([c]c(c1O[C])-c2[c]-[c][c]c(C([N][C][C][C])=O)n2)O[C];302.1451:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C];303.1478:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C] 474.22670543999993 CNP0260210 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H16N3O2-H]+;199.0564:[C12H10NO2-H]+;301.1416:[C17H18N2O3+2H]+H+;302.1451:[C16H21N3O3-H]+;303.1478:[C16H21N3O3]+ UHFFFAOYSA SXUGSBCTMDLZPH 113.3418805197196 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0260210 0.7267122429881835
0.4246466789850698 InChI=1S/C26H34O8/c1-13-10-16-11-19(34-15(3)27)24(31-7)25(32-8)20(16)21-17(22(29-5)14(13)2)12-18(28-4)23(30-6)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;2020.0;1584.0;1572.0;1324.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[C];197.1142:[C]([C])[C](c([c][c]O[C])[c][c]O[C])O[C];301.1416:[C]1([C])[C]c2[c]c(c(c(c2-[c][c][C][C]1[C])O[C])O[C])OC([C])=O;302.1451:[C]1[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])O[C];303.1478:[C]1([C])[C][c][c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])O[C] 474.225368048 CNP0284678 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA WLQSCGBIFSJSML 113.2574146716412 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0284678 0.7342860515266523
0.4212792747857295 InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(14(13)2)34-15(3)27)12-19(29-5)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;1920.0;1584.0;1584.0;1584.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][O];197.1142:[C]([C])[C]([C])[C]([c][c][c]O[C])OC([C])=O;301.1416:[C]1([C])[C][c][c]-c2c([c][c]c(c2O[C])O[C])[C]([C]1[C])OC([C])=O;302.1451:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])[O];303.1478:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])[O] 474.225368048 CNP0204182 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA ISLQVAYBODUVGJ 112.3592950991928 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0204182 0.7306499142523428
0.4159055868496296 InChI=1S/C27H30N4O4/c1-33-23-10-5-8-19(26(23)34-2)24-25-20(18-7-3-4-9-21(18)29-25)17-22(30-24)27(32)28-11-6-12-31-13-15-35-16-14-31/h3-5,7-10,17,29H,6,11-16H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1529.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c][c]c(c(c1-c2c([c][c]c(C([N][C][C])=O)n2)[n])O[C])O[C];302.1451:[c]1[c][c]c(c(c1-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C])O[C];303.1478:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)nc(-[c][c][c][c])c3nc2[c]1 474.22670544 CNP0114721 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA QLHKCUPUSNNEPE 110.92608006887752 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0114721 0.7198751339386916
0.4159055868496296 InChI=1S/C27H30N4O4/c1-33-23-9-8-18(16-24(23)34-2)25-26-20(19-6-3-4-7-21(19)29-26)17-22(30-25)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1529.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c]c([c]c(c1O[C])O[C])-c2c([c][c]c(C([N][C][C])=O)n2)[n];302.1451:[c]1[c]c([c]c(c1O[C])O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O;303.1478:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)nc(-c([c][c])[c])c3nc2[c]1 474.22670544 CNP0332722 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA QPEGLQNCUNZLHA 110.92608006887752 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0332722 0.7212969328109522
0.4135588637235571 InChI=1S/C26H34O8/c1-17(27)33-15-21(11-19-7-9-23(29-3)25(13-19)31-5)22(16-34-18(2)28)12-20-8-10-24(30-4)26(14-20)32-6/h7-10,13-14,21-22H,11-12,15-16H2,1-6H3 1672.0;908.0;1672.0;1572.0;1572.0 2 197.0775:C([C])(=O)O[C][C]([C][c])[C][C]OC([C])=O;197.1142:[c]1[c]c([C][C][C][O])[c]c(c1O[C])O[C];301.1416:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C];302.1451:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C];303.1478:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C] 474.225368048 CNP0240055 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA NHXZFSUHPPWVEE 110.30018610252328 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0240055 0.7124062936601799
0.4125415040688581 InChI=1S/C26H34O8/c1-15(27)31-20-14-18-21(32-16(2)28)26(34-23(18,3)4)24(5,30)13-12-19(25(20,26)6)33-22(29)17-10-8-7-9-11-17/h7-11,18-21,30H,12-14H2,1-6H3 1492.0;1504.0;1404.0;1404.0 2 197.0775:C([C])(=O)O[C]([C][C][C]OC([C])=O)[C][C];301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O;302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O;303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O 474.225368048 CNP0192710 C26H34O8 197.0775:[C10H14O4-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA IBWJCAFIVDQSSU 110.02884635118498 197.0775_349.7;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0192710 0.7242180319025979
0.4122233525824152 InChI=1S/C27H30N4O4/c1-33-18-8-9-24(34-2)21(16-18)26-25-20(19-6-3-4-7-22(19)29-25)17-23(30-26)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1889.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c]c([c]c(c1O[C])-c2c([c][c]c(C([N][C][C])=O)n2)[n])O[C];302.1451:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C];303.1478:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C] 474.22670544 CNP0384140 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C16H20N3O3]+H+ UHFFFAOYSA FWPOSECRGQPCGI 109.94399224396676 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0384140 0.7193812484837828
0.4036860810535913 InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20,22,30-32H,6-12H2,1-3H3 1392.0;796.0;1856.0;1756.0;1656.0 2 197.0775:[C]1[C][C]([c][c]oc=O)C([C])([C][O])[C]1[O];197.1142:[C]1[C][C]([C]C([C][C])([C]1[C])[O])OC([C])=O;301.1416:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O];302.1451:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O];303.1478:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O] 474.2253680479999 CNP0188793 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA HAHDMPYVICRDBK 107.6670185866774 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0188793 0.7220447960794304
0.4019410612114645 InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20-21,29,31-32H,6-12H2,1-3H3 1492.0;796.0;1856.0;1756.0;1656.0 2 197.0775:[C]([C][C]OC([C])=O)[C]([C])[C][C]([C]=O)[O];197.1142:[C]1[C][C]([C]C([C][C])([C]1[C])[O])OC([C])=O;301.1416:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O];302.1451:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O];303.1478:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O] 474.2253680479999 CNP0143212 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA RQOVAFJGOFWORN 107.20160475995834 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0143212 0.7230261039616628
0.3891178996799169 InChI=1S/C27H30N4O4/c1-14(2)6-7-15-19-16(10-17-20(15)35-13-28-17)26(22(33)29-19)12-27-18(24(26,3)4)11-25(21(32)30-27)8-5-9-31(25)23(27)34/h6,10,13,18H,5,7-9,11-12H2,1-4H3,(H,29,33)(H,30,32) 2052.0;1044.0;1772.0;1877.0;1977.0 2 197.0775:[C]([C]=C([C])[C])c1c2c([c][c][c]1)[C]C(=N2)[O];199.0564:c1([C])c2c([c]c3c1o[c]n3)[C]([C])C(=N2)[O];301.1416:[C]1[C][C]N2C(C34[C]C5([c][c]N=C5[O])[C]([C])[C]4[C]C12C(=N3)[O])=O;302.1451:[C]([C])N1C(C23[C]C([c])(C(=[N])[O])C([C])([C])[C]3[C]C1([C])C(=N2)[O])=O;303.1478:[C]([C])N1C(C23[C]C([c])(C(=[N])[O])C([C])([C])[C]3[C]C1([C])C(=N2)[O])=O 474.22670544 CNP0433653 C27H30N4O4 197.0775:[C13H11NO]+;199.0564:[C11H7N2O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA RMMNVCWDKVYHPR 103.78154240023127 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0433653 0.6961788718583531
0.3889410126764058 InChI=1S/C26H34O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3 1244.0;1156.0;2020.0;1920.0;1920.0 2 197.0775:[C]1([C][C][O])[C]([C])OC([C][C]([C]1[C])[O])=O;197.1142:[C]1([C][C][O])C([C])([C])OC([C][C][C]1[C])=O;301.1416:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O];302.1451:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O];303.1478:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O] 474.2253680479999 CNP0188637 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA PVTKYBGIYDEZSX 103.73436490963002 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0188637 0.7132236748720359
0.3827164484520343 InChI=1S/C26H34O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12,16-18,20-22,27,29,31H,5-11,13H2,1-2H3 796.0;1416.0;1516.0;1616.0 2 197.1142:[C]1[C][C]([C]C2([C][C][C][C]C12[C][O])[O])[O];301.1416:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O;302.1451:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O;303.1478:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O 474.225368048 CNP0322724 C26H34O8 197.1142:[C11H18O3-H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H20O4+2H]+H+ UHFFFAOYSA IACMLXAMZDDQTO 102.07421286700756 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0322724 0.7305015782204649
0.3817237302313839 InChI=1S/C26H34O8/c1-4-16(2)11-17(3)33-25-24-21(19(13-27)14-32-25)12-22(26(24,31)15-28)34-23(30)10-7-18-5-8-20(29)9-6-18/h5-10,14,16,21-22,24-25,27-29,31H,3-4,11-13,15H2,1-2H3 820.0;796.0;1256.0;896.0 2 197.0775:C1([C][O])=[C]O[C][C]2[C]1[C][C]C2([C][O])[O];197.1142:[C]([C])[C]([C])[C]C(=[C])O[C]O[C]=[C][C][O];199.0564:C1([C][O])=[C]O[C]([C]([C]1[C])[C]([C][O])[O])[O];301.1416:C(=[C])([C])O[C]1[C]2[C]([C][C](C2([C][O])[O])O[C]=O)C([C][O])=[C]O1 474.2253680479999 CNP0144070 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;199.0564:[C9H13O5-2H]+;301.1416:[C14H18O7+2H]+H+ UHFFFAOYSA DDSHTOMOYNUVQR 101.80944522667886 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0 4 8 1021 1021_CNP0144070 0.7147203897151729
0.3776473689461376 InChI=1S/C26H34O8/c1-15-11-20(29)22(32-17(3)28)25(14-31-16(2)27)21(33-23(30)18-9-7-6-8-10-18)12-19-13-26(15,25)34-24(19,4)5/h6-10,15,19-22,29H,11-14H2,1-5H3 1392.0;1504.0;1404.0;1404.0 2 197.1142:C([C])(=O)O[C][C][C]1[C][C]([C])C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O;302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O;303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O 474.225368048 CNP0220523 C26H34O8 197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA CEMBNJZUXWTPEZ 100.72223987860454 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0220523 0.7034348176198847
0.376255713699417 InChI=1S/C26H34O8/c1-14-12-19(29)21(32-16(3)28)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)18-13-26(14,25)34-24(18,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1656.0;1504.0;1404.0;1404.0 2 197.1142:[C]([C])[C]1[C][C]([C]OC([C])=O)C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C];302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C];303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C] 474.225368048 CNP0249509 C26H34O8 197.1142:[C11H17O3]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA GNIXJNFHLYMGRE 100.35107183901336 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0249509 0.7032908894459315
0.3754638194203488 InChI=1S/C26H34O8/c1-13(2)19-9-17(12-27)20-22(21(19)32-15(4)29)34-24(33-16(5)30)23-25(6,7)10-18(31-14(3)28)11-26(20,23)8/h9,12-13,18,23-24H,10-11H2,1-8H3 1504.0;1504.0;2120.0;2020.0;1920.0 2 197.0775:C([C])(=O)O[C][C][C]([C])[C][C]OC([C])=O;197.1142:C([C])(=O)O[C]([C](C([C])([C])[C])[C]([C])[C])[O];301.1416:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O;302.1451:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O;303.1478:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O 474.225368048 CNP0257417 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA CQDZQTONPJXABO 100.13986590434106 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0257417 0.7275189312584313
0.3607143309099663 InChI=1S/C26H34O8/c1-22-9-14(27)20-24(3,26(22)19(34-26)6-13(22)12-4-5-32-10-12)17(29)7-15-23(2)16(28)8-18(30)25(15,20)11-33-21(23)31/h4-5,10,13,15-21,28-31H,6-9,11H2,1-3H3 1392.0;1492.0;1756.0 2 301.1416:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C]C([C](C4([C])[C]([C])[O])[C])=O)O3;302.1451:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C]C([C](C4([C])[C]([C])[O])[C])=O)O3;303.1478:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C]C([C]C3([C])[C]([C][C])[O])=O)O2 474.2253680479999 CNP0232982 C26H34O8 301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA HSCJAFPISVISEW 96.20603333462084 301.1416_999.0;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0232982 0.6987342536128663
0.3588304013400788 InChI=1S/C27H30N4O4/c1-27(2,3)18-9-11-19(12-10-18)29-26(32)35-22-16-34-23-21(15-33-24(22)23)31-25-28-14-13-20(30-25)17-7-5-4-6-8-17/h4-14,21-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31) 1529.0;1225.0;405.0 2 197.0775:[c]([c])[N]C(=O)O[C]1[C]O[C]2[C][C]O[C]12;301.1416:[c]1[c]c([c][c]c1[N]C(=O)O[C]2[C]O[C]([C]([C])[N])[C]2)C([C])([C])[C];303.1478:[c]1[c]c([c][c]c1[N]C(=O)O[C]2[C]O[C]3[C][C]O[C]23)C([C])([C])[C] 474.2267054400001 CNP0161476 C27H30N4O4 197.0775:[C9H10NO4]+H+;301.1416:[C17H23N2O3-2H]+;303.1478:[C17H22NO4-H]+ UHFFFAOYSA SGFDXISAAICSIR 95.70357092747597 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0161476 0.6997471365423803
0.3565940437187452 InChI=1S/C24H31FN4O5/c1-33-19-4-2-3-17(13-19)27-24(32)26-14-20-22(23(31)21(15-30)34-20)29-11-9-28(10-12-29)18-7-5-16(25)6-8-18/h2-8,13,20-23,30-31H,9-12,14-15H2,1H3,(H2,26,27,32) 1506.0;2032.0;1297.0;1173.0 2 197.1142:[c]1[c]c([c][c]c1[N][C][C][N][C][C][O])F;301.1416:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][C][C]N=C([N][c][c])[O])F;302.1451:[c]1[c][c][c][c]c1N2[C][C]N([C][C]2)[C]3[C]([C][N])O[C]([C][O])[C]3[O];303.1478:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]3[C]([C][N])O[C]([C])[C]3[O])F 474.2278483120001 CNP0271706 C24H31FN4O5 197.1142:[C10H11FN2O+2H]+H+;301.1416:[C16H19FN4O-H]+;302.1451:[C16H22N3O3-2H]+;303.1478:[C16H20FN3O2-2H]+ UHFFFAOYSA CFDLXFDVVBWMHJ 95.10711251861986 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0271706 0.6885053767803382
0.3545167684248439 InChI=1S/C26H34O8/c1-14-12-13-18(31-15(2)27)25(6)22(33-23(30)17-10-8-7-9-11-17)20(32-16(3)28)19-21(29)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1492.0;1668.0;1668.0;1768.0 2 197.1142:[C]([C][C]([C])[C]O[C]([C])[C])[C]OC([C])=O;301.1416:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O;302.1451:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O;303.1478:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O 474.225368048 CNP0244325 C26H34O8 197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ABMRCUKAZOLQBK 94.55308291944615 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0244325 0.6934259831401501
0.3081004015192884 InChI=1S/C27H30N4O4/c1-34-23-15-21-11-14-31(26(20-8-4-3-5-9-20)22(21)16-24(23)35-2)27(33)29-13-10-25(32)30-18-19-7-6-12-28-17-19/h3-9,12,15-17,26H,10-11,13-14,18H2,1-2H3,(H,29,33)(H,30,32) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C]C(=N[C][c][c])[O])N=C([N][C][C])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]([C][C][O])N=C(N1[C][C]c2[c]c(c([c]c2[C]1[c])O[C])O[C])[O] 474.22670543999993 CNP0387652 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA HCWRTAPBPMBNEW 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0387652 0.6588296397873156
0.3081004015192884 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-8-7-12-28-16-19)30-27(33)31-13-11-21-14-23(34-2)24(35-3)15-22(21)25(31)20-9-5-4-6-10-20/h4-10,12,14-16,18,25H,11,13,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C])[N]C(=N[C]([C])C(=N[C][c][c])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0393043 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA HPMFWODTIZDNBN 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0393043 0.6571071076118477
0.3081004015192884 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-9-12-28-13-10-19)30-27(33)31-14-11-21-15-23(34-2)24(35-3)16-22(21)25(31)20-7-5-4-6-8-20/h4-10,12-13,15-16,18,25H,11,14,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C])[N]C(=N[C]([C])C(=N[C][c][c])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0407844 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA QYQMGCYYPAGRNL 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0407844 0.6563357395812277
0.3079006005489511 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-21-11-7-8-13-28-21)30-27(33)31-14-12-20-15-23(34-2)24(35-3)16-22(20)25(31)19-9-5-4-6-10-19/h4-11,13,15-16,18,25H,12,14,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;2034.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[c]([c])n[c][C]N=C([C]([C])N=C([N])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0246837 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C8H10N4O2+2H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA YVKPVUPRWSRFTH 82.12009588151278 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0246837 0.6555953994150752
0.3079006005489511 InChI=1S/C27H30N4O4/c1-34-23-16-20-12-15-31(26(19-8-4-3-5-9-19)22(20)17-24(23)35-2)27(33)29-14-11-25(32)30-18-21-10-6-7-13-28-21/h3-10,13,16-17,26H,11-12,14-15,18H2,1-2H3,(H,29,33)(H,30,32) 1729.0;2034.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[c]([c])n[c][C]N=C([C][C]N=C([N])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]([C][C][O])N=C(N1[C][C]c2[c]c(c([c]c2[C]1[c])O[C])O[C])[O] 474.22670543999993 CNP0408509 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C8H10N4O2+2H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA MXFRKWXWDUJSRX 82.12009588151278 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0408509 0.6572936443458761
0.2945692635121948 InChI=1S/C26H34O8/c1-3-26(32)9-7-18-16-11-19(28)17-10-13(4-5-14(17)15(16)6-8-25(18,26)2)33-24-23(31)22(30)21(29)20(12-27)34-24/h1,4-5,10,15-16,18-24,27-32H,6-9,11-12H2,2H3 1592.0;1572.0;2020.0;1268.0 2 197.0775:[c]1[c]c([c]c([c]1)[C][O])O[C]O[C][C][O];199.0564:[c][c]c([c])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];301.1416:[c][c]c([c][c][C]([C][C])[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];303.1478:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])O[C])[O] 474.2253680479999 CNP0224200 C26H34O8 197.0775:[C10H10O4+2H]+H+;199.0564:[C9H10O5]+H+;301.1416:[C14H19O7+H]+H+;303.1478:[C21H21O2-2H]+ UHFFFAOYSA FSEBDSITKOLVFK 78.56449815375476 197.0775_349.7;199.0564_46.6;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0224200 0.7570716414198955
0.294419073592333 InChI=1S/C26H34O8/c1-3-26(32)9-7-17-15-5-4-13-10-19(18(28)11-16(13)14(15)6-8-25(17,26)2)33-24-23(31)22(30)21(29)20(12-27)34-24/h1,10-11,14-15,17,20-24,27-32H,4-9,12H2,2H3 1592.0;1604.0;2020.0;1268.0 2 197.0775:c1([C])[c]c(c([c][c]1)[O])O[C]O[C][C][O];199.0564:[c]1[c]c(c([c][c]1)[O])O[C]([C]([C][O])[O])[O];301.1416:[C][C][C][c][c]c(c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O];303.1478:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])O[C])[O] 474.2253680479999 CNP0290918 C26H34O8 197.0775:[C10H10O4+2H]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C14H19O7+H]+H+;303.1478:[C21H21O2-2H]+ UHFFFAOYSA GKEOXSLQQBYORC 78.52444103597875 197.0775_349.7;199.0564_46.6;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0290918 0.7666491518531452
0.2930441804072592 InChI=1S/C27H30N4O4/c1-34-24-15-21-10-13-31(18-22(21)16-25(24)35-2)27(33)30-23(14-19-6-4-3-5-7-19)26(32)29-17-20-8-11-28-12-9-20/h3-9,11-12,15-16,23H,10,13-14,17-18H2,1-2H3,(H,29,32)(H,30,33) 1729.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C]c([c])[c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0206075 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA YMCBEGJYXANYNT 78.15774360185942 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0206075 0.6475552615857212
0.2930441804072592 InChI=1S/C27H30N4O4/c1-34-24-14-21-10-12-31(18-22(21)15-25(24)35-2)27(33)30-23(13-19-7-4-3-5-8-19)26(32)29-17-20-9-6-11-28-16-20/h3-9,11,14-16,23H,10,12-13,17-18H2,1-2H3,(H,29,32)(H,30,33) 1729.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][c][c][c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0357376 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA VEGRVEQVGIJLAW 78.15774360185942 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0357376 0.6483306839532751
0.2930308322924343 InChI=1S/C27H30N4O4/c1-34-24-15-20-11-13-31(18-21(20)16-25(24)35-2)27(33)30-23(14-19-8-4-3-5-9-19)26(32)29-17-22-10-6-7-12-28-22/h3-10,12,15-16,23H,11,13-14,17-18H2,1-2H3,(H,29,32)(H,30,33) 1730.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][c][c][c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0380775 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA QTQUGNODCGUHHI 78.15418352933177 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0380775 0.6469963760137278
0.2849372632070477 InChI=1S/C27H30N4O4/c1-30-23(13-22(29-30)20-5-3-4-6-24(20)33-2)21-15-31-10-9-17(21)11-19(31)14-28-27(32)18-7-8-25-26(12-18)35-16-34-25/h3-8,12-13,17,19,21H,9-11,14-16H2,1-2H3,(H,28,32) 1158.0;1325.0 2 197.0775:[c]1[c][c]c(-c2[c]c([C][C])nn2)c([c]1)O[C];301.1416:[c]1[c]c([c]c2c1O[C]O2)C(=N[C][C]3[C][C]4[C][C]N3[C][C]4[c])[O] 474.22670543999993 CNP0209588 C27H30N4O4 197.0775:[C12H11N2O-2H]+;301.1416:[C17H19N2O3+H]+H+ UHFFFAOYSA PSJASIDZUUKUEF 75.99554964511522 197.0775_349.7;301.1416_999.0 2 8 1021 1021_CNP0209588 0.6510885322444201
0.2849372632070477 InChI=1S/C27H30N4O4/c1-30-24(13-23(29-30)17-3-6-21(33-2)7-4-17)22-15-31-10-9-18(22)11-20(31)14-28-27(32)19-5-8-25-26(12-19)35-16-34-25/h3-8,12-13,18,20,22H,9-11,14-16H2,1-2H3,(H,28,32) 1158.0;1325.0 2 197.0775:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C])nn2;301.1416:[c]1[c]c([c]c2c1O[C]O2)C(=N[C][C]3[C][C]4[C][C]N3[C][C]4[c])[O] 474.22670543999993 CNP0388591 C27H30N4O4 197.0775:[C12H11N2O-2H]+;301.1416:[C17H19N2O3+H]+H+ UHFFFAOYSA RAVSRCLZVPQWGZ 75.99554964511522 197.0775_349.7;301.1416_999.0 2 8 1021 1021_CNP0388591 0.6529719240356371
0.2355443516241167 InChI=1S/C26H34O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,21,23-26H,4,8-9,12H2,1-3,5-7H3 1068.0;1508.0;1320.0;1604.0;1504.0 2 197.0775:C([C])([C])=[C][C]([C]([C]=[C][O])OC([C])=O)[O];197.1142:[C]([C][C][C])[C]1[C]=[C]O[C]([C]1)OC([C])=O;199.0564:C([C])(=O)O[C]([C])[C]([C]=[C][O])OC([C])=O;302.1451:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O;303.1478:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O 474.225368048 CNP0429896 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H10O5]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA IIEKBQALFAQZCC 62.82197795403786 197.0775_349.7;197.1142_52.4;199.0564_46.6;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0429896 0.6385821944619758
0.2341670557512595 InChI=1S/C26H34O8/c1-13(2)10-21(31-16(5)27)25(32-17(6)28)20-12-30-26(33-18(7)29)23-15(4)11-22-24(34-22)14(3)8-9-19(20)23/h10,12,19,21-26H,3-4,8-9,11H2,1-2,5-7H3 1068.0;1803.0;1320.0;1604.0;1504.0 2 197.0775:C([C])([C])=[C][C]([C]([C]=[C][O])OC([C])=O)[O];197.1142:C([C])([C])=[C][C]([C]([C])OC([C])=O)O[C][C];199.0564:C([C])(=O)O[C]([C])[C]([C]=[C][O])OC([C])=O;302.1451:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O;303.1478:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O 474.225368048 CNP0432604 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H10O5]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA PAVZMMOPQPRIPQ 62.45463969963177 197.0775_349.7;197.1142_52.4;199.0564_46.6;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0432604 0.631505887040493
0.2142432412683076 InChI=1S/C26H34O8/c1-17(28)34-22(9-6-18-7-10-23(30)25(13-18)32-2)16-21(29)14-19(5-4-12-27)20-8-11-24(31)26(15-20)33-3/h7-8,10-11,13,15,19,22,27,30-31H,4-6,9,12,14,16H2,1-3H3 1572.0;448.0;1784.0;1684.0 2 197.0775:[C]([C][c][c]c([c][O])O[C])[C]OC([C])=O;197.1142:[C]([C][C][O])[C]c1[c][c]c(c([c]1)O[C])[O];302.1451:[C]([C][C][O])[C]([C]C([C][C][C][C][c])=O)c1[c][c]c(c([c]1)O[C])[O];303.1478:[C]([C][C][O])[C]([C]C([C][C][C][C][c])=O)c1[c][c]c(c([c]1)O[C])[O] 474.225368048 CNP0093012 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA PQIMXECTPUFJMJ 57.14076388143452 197.0775_349.7;197.1142_52.4;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0093012 0.6243998427643803
0.1994177052616426 InChI=1S/C26H34O8/c1-10-15(4)26(30)34-23-17(6)22(31-18(7)27)24(32-19(8)28)21(25(23)33-20(9)29)16(5)13-11-12-14(2)3/h10,12,16H,11,13H2,1-9H3 1572.0;1684.0;1784.0;1684.0 2 197.0775:[C]([C])([C])[c]c([c]OC([C])=O)OC([C])=O;199.0564:c([C])(c([c]OC([C])=O)OC([C])=O)[c][O];302.1451:[C]([C][C][C]([C])c([c]OC([C])=O)c([c][c][C])OC([C])=O)=C([C])[C];303.1478:[C]([C][C][C]([C])c([c]OC([C])=O)c([c][c][C])OC([C])=O)=C([C])[C] 474.225368048 CNP0271509 C26H34O8 197.0775:[C10H12O4]+H+;199.0564:[C9H9O5+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA HFWNMIDRDHWZTQ 53.18664870208269 197.0775_349.7;199.0564_46.6;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0271509 0.6038410872235721
0.1994177052616426 InChI=1S/C26H34O8/c1-10-15(4)26(30)34-25-21(16(5)13-11-12-14(2)3)24(33-20(9)29)22(31-18(7)27)17(6)23(25)32-19(8)28/h10,12,16H,11,13H2,1-9H3 1572.0;1684.0;1784.0;1684.0 2 197.0775:[C]([C])([C])[c]c([c]OC([C])=O)OC([C])=O;199.0564:c([C])(c([c]OC([C])=O)[O])[c]OC([C])=O;302.1451:[C]([C][C][C]([C])c([c]OC([C])=O)[c]c([c][C])OC([C])=O)=C([C])[C];303.1478:[C]([C][C][C]([C])c([c]OC([C])=O)[c]c([c][C])OC([C])=O)=C([C])[C] 474.225368048 CNP0292093 C26H34O8 197.0775:[C10H12O4]+H+;199.0564:[C9H9O5+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA ZYYMPNZPQKLACB 53.18664870208269 197.0775_349.7;199.0564_46.6;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0292093 0.6036644659026832
0.1780634557162495 InChI=1S/C24H34N4O4S/c1-23-7-6-19(30)24(2,14-29)18(23)12-17-21(16(23)11-20(31)26-9-10-32-3)28-22(33-17)27-15-5-4-8-25-13-15/h4-5,8,13,16,18-19,29-30H,6-7,9-12,14H2,1-3H3,(H,26,31)(H,27,28) 1273.0;1144.0;1244.0 2 199.0564:[C]([C]N=C([C][C][c]c([C])s)[O])O[C];302.1451:[c]1[c][c]n[c]c1N=c2nc3[C][C]([C])[C]([C]c3s2)[C]([C])[C][O];303.1478:[c]1[c][c]n[c]c1N=c2nc3[C][C]([C])[C]([C]c3s2)[C]([C])[C][O] 474.230076568 CNP0316165 C24H34N4O4S 199.0564:[C9H13NO2S]+;302.1451:[C16H18N3OS+H]+H+;303.1478:[C16H18N3OS+2H]+H+ UHFFFAOYSA DPTCCZDGKYJWIY 47.49126188887433 199.0564_46.6;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0316165 0.5881091493892511
0.1539442669411193 InChI=1S/C26H34O8/c1-12(2)16-19(30)17-18(20(31)21(16)32-13(3)27)26(8)11-9-10-25(6,7)24(26)23(34-15(5)29)22(17)33-14(4)28/h12,22-24H,9-11H2,1-8H3 1592.0;1639.0;1539.0 2 199.0564:C([C])(=O)O[C](C(=[C])[C]=O)[C]OC([C])=O;302.1451:[C]1[C][C]C2([C])[C]=C([C]=O)[C]([C]([C]2C1([C])[C])OC([C])=O)O[C][C];303.1478:[C]1[C][C]C2([C])[C]=C([C]=O)[C]([C]([C]2C1([C])[C])OC([C])=O)O[C][C] 474.225368048 CNP0115560 C26H34O8 199.0564:[C9H8O5+2H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA KCSUIIYAATZNQV 41.05843879185311 199.0564_46.6;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0115560 0.605733564673877
0.1399855769100264 InChI=1S/C26H34O8/c1-13-11-15-22(3,26(20(31)33-6)18(29)24(5,32)17(28)23(13,26)4)9-7-14-21(2,12-27)16-8-10-25(14,15)19(30)34-16/h11,14-16,27,32H,7-10,12H2,1-6H3 1492.0;696.0;696.0;1492.0 2 197.0775:[C]([C])[C]([C])[C](C([C]([C])[O])=O)C(=O)O[C];197.1142:[C][C][C]1C([C])([C][O])[C]2[C][C][C]1C(=O)O2;199.0564:[C]1([C])C(C([C])(C([C]1C(=O)O[C])=O)[O])=O;303.1478:[C][C][C]1C([C])([C][O])[C]2[C][C]C1([C][C]=C([C])[C]([C])[C]=O)C(=O)O2 474.225368048 CNP0276493 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA WVSSNUZLIYYGTF 37.33551989630705 197.0775_349.7;197.1142_52.4;199.0564_46.6;303.1478_55.8 4 8 1021 1021_CNP0276493 0.6201154219564831
0.1388869968871263 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-20(33-4)21(16)26(31)34-24-19(27)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;908.0;908.0;2648.0 2 197.0775:[C]([C])[C]c1[c]c([c]c(c1C(=O)[O])[O])[O];197.1142:[C]([C])[C][C][C]c1[c]c(c(c([c]1)[O])[O])[O];199.0564:[C]([C])c1[c]c(c(c(c1C(=O)[O])[O])[O])[O];303.1478:[C]([C])[C][C][C][c][c]C(=O)Oc(c([c][c][C][C][C][C][C])[O])[c][O] 474.225368048 CNP0224202 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H8O5+2H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA LWJWHWGMUBQMKG 37.04251787989906 197.0775_349.7;197.1142_52.4;199.0564_46.6;303.1478_55.8 4 8 1021 1021_CNP0224202 0.5711352043849951
0.1244360480413942 InChI=1S/C26H34O8/c1-5-6-8-13(2)20(29)18-19-15-12-31-26(25-16(27)9-7-10-23(25,3)34-25)21(32-26)14(15)11-17(28)24(19,4)33-22(18)30/h7-9,12,14,16-21,27-29H,5-6,10-11H2,1-4H3 1044.0;1144.0;1256.0 2 197.0775:C([C])(=[C])[C]([C]1[C]C([C])([C][O])OC1=O)[O];197.1142:[C]([C])[C]=C([C])[C]([C]1[C][C]([C])OC1=O)[O];303.1478:[C]([C])[C][C]=C([C])[C]([C][C]1C2=[C]O[C]3[C]([C]2[C][C]([C]1[C])[O])O3)[O] 474.225368048 CNP0296594 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA AIDBYRCMBCUHKZ 33.18830875307506 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0296594 0.5975310904651546
0.1218157107385594 InChI=1S/C26H34O8/c1-6-7-20(29)33-13-23(5)21-18-9-17(12-27)11-24(31)19(8-14(2)22(24)30)26(18,32)15(3)10-25(21,23)34-16(4)28/h6-9,15,18-19,21,27,31-32H,10-13H2,1-5H3 1144.0;1144.0;1256.0 2 197.0775:[C](=[C])C(=O)O[C]C1([C])[C][C]1OC([C])=O;197.1142:[C]1([C])[C]C2([C]([C][C]1[O])[C]2[C])OC([C])=O;303.1478:[C]([C])=[C]C(=O)O[C]C1([C])[C]2[C]([C]=C([C])[C][O])[C]([C]([C])[C][C]21)[O] 474.225368048 CNP0158517 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA LYIGNRVZNSTLBR 32.48943921476612 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0158517 0.6170061048696626
0.1059743669372685 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(27)15-19(32-3)21(16)26(31)34-24-20(33-4)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)[O])O[C])[O];197.1142:[C]([C])[C][C][C]c([c][c]O[C])[c]C(=O)[O];199.0564:c1([C])[c]c(c(c(c1C(=O)[O])[O])[O])O[C] 474.225368048 CNP0157671 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+ UHFFFAOYSA CGWXPEDTSFXWMQ 28.264398180306703 197.0775_349.7;197.1142_52.4;199.0564_46.6 3 8 1021 1021_CNP0157671 0.5549740293626853
0.1059743669372685 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-19(27)21(16)26(31)34-24-20(33-4)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)[O])[O])O[C];197.1142:[C]([C])[C][C][C]c([c][c]O[C])[c]C(=O)[O];199.0564:c1([C])[c]c(c(c(c1C(=O)[O])[O])[O])O[C] 474.225368048 CNP0173958 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+ UHFFFAOYSA ISVLXQOQLXQPGU 28.264398180306703 197.0775_349.7;197.1142_52.4;199.0564_46.6 3 8 1021 1021_CNP0173958 0.5550189314621844
0.102060641969349 InChI=1S/C26H34O8/c1-13(27)34-18-11-26(32)17-6-5-15-10-16(28)8-9-24(15,2)21(17)22(30)23(31)25(26,3)20(18)14-4-7-19(29)33-12-14/h4,7,12,15-18,20-22,28,30,32H,5-6,8-11H2,1-3H3 1756.0;1392.0;1856.0 2 197.0775:C([C])(=O)O[C]1[C][C](C([C])([C]1[c])[C]=O)[O];197.1142:[C]1[C][C]([C][C]C1([C])[C]([C])[C]([C]=O)[O])[O];303.1478:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C](C([C])([C][c])C([C]3[O])=O)[O])[O] 474.225368048 CNP0160366 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA AKMUMYGVUCYWMD 27.22056952571358 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0160366 0.578357684162037
0.0888292680284616 InChI=1S/C26H34O8/c1-21(2)15-10-16(28)24(5)17(23(15,4)25(6,30-7)34-21)14(27)11-22(3)18(13-8-9-31-12-13)32-20(29)19-26(22,24)33-19/h8-9,12,14-15,17-19,27H,10-11H2,1-7H3 1756.0;796.0;1256.0 2 197.0775:c([c])([c]o[c])[C]([C]([C])[C][C][O])O[C]=O;197.1142:[C]1([C][C]=O)C([C])([C])OC([C])([C]1[C])O[C];215.0223:[c]1[c]c([c]o1)[C]2C([C])([C][C])[C]3[C](C(=O)O2)O3 474.225368048 CNP0325088 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H18O3-H]+;215.0223:[C12H9O4-2H]+ UHFFFAOYSA NPUPZNLNMKHAFL 23.69163293146008 197.0775_349.7;197.1142_52.4;215.0223_34.1 3 8 1021 1021_CNP0325088 0.5697452378251091
0.0885765431296742 InChI=1S/C24H34N4O4S/c1-5-10-33(29,30)25-14-19-11-17-8-9-28(19)15-20(17)22-13-21(26-16(2)27-22)18-6-7-23(31-3)24(12-18)32-4/h6-7,12-13,17,19-20,25H,5,8-11,14-15H2,1-4H3 708.0;2122.0 2 197.0775:[c]1[c]c([c]c([c]1)O[C])-c2[c][c]nc([C])n2;199.0564:[c]1[c]c([c]c(c1O[C])O[C])-c([c][c][C])[n] 474.2300765679999 CNP0043406 C24H34N4O4S 197.0775:[C12H9N2O]+;199.0564:[C12H11NO2-2H]+ UHFFFAOYSA YGJSHKUKVCILBF 23.624228733861692 197.0775_349.7;199.0564_46.6 2 8 1021 1021_CNP0043406 0.5556453069154115
0.0775625651111432 InChI=1S/C26H34O8/c1-14(27)33-13-24-9-5-16(28)11-25(24,31)10-7-18-17(24)6-8-23(2)20(15-3-4-19(29)32-12-15)21(30)22-26(18,23)34-22/h3-4,12,16-18,20-22,28,30-31H,5-11,13H2,1-2H3 1244.0;1056.0 2 197.0775:[C]1[C][C]([C]C([C][C])([C]1[C]O[C]=O)[O])[O];197.1142:[C]1[C][C]([C]C2([C][C][C][C]C12[C][O])[O])[O] 474.225368048 CNP0212396 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H17O3]+ UHFFFAOYSA FUOQBDSHYOSHTM 20.68669327824363 197.0775_349.7;197.1142_52.4 2 8 1021 1021_CNP0212396 0.5741503812092197
0.0529031913773489 InChI=1S/C33H30O3/c34-28(19-18-25-12-6-2-7-13-25)22-29-23-30(27-14-8-3-9-15-27)33-31(35)20-26(21-32(33)36-29)17-16-24-10-4-1-5-11-24/h1-17,21,29-30H,18-20,22-23H2 796.0 2 303.1478:[c]1[c][c][c]c([c]1)[C][C]C([C][C]2[C][C](c3[c][c][c][c][c]3)[C]=[C]O2)=O 474.21949482 CNP0205663 C33H30O3 303.1478:[C21H20O2-H]+ UHFFFAOYSA JOMNSZQNMFKJCU 14.109797579479622 303.1478_55.8 1 8 1021 1021_CNP0205663 0.5338129312432474
0.0171857215847537 InChI=1S/C26H34O8/c1-15-11-12-20(31-16(2)28)25(14-27)21(33-23(30)18-9-7-6-8-10-18)13-19-22(32-17(3)29)26(15,25)34-24(19,4)5/h6-10,15,19-22,27H,11-14H2,1-5H3 1492.0 2 197.1142:[C][C][C]([C])[C]([C]OC([C])=O)O[C]([C])[C] 474.225368048 CNP0159511 C26H34O8 197.1142:[C11H18O3-H]+ UHFFFAOYSA ODHUPEOSJSURJK 4.583599713078804 197.1142_52.4 1 8 1021 1021_CNP0159511 0.5328648051462964
0.0171857215847537 InChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1492.0 2 197.1142:[C][C][C]([C])[C]([C]OC([C])=O)O[C]([C])[C] 474.225368048 CNP0252905 C26H34O8 197.1142:[C11H18O3-H]+ UHFFFAOYSA XPNFKKAWUVTMHW 4.583599713078804 197.1142_52.4 1 8 1021 1021_CNP0252905 0.5316296538685913
1.0 InChI=1S/C24H40O4/c1-3-20(2)16-13-11-9-7-5-4-6-8-10-12-14-19-28-24(27)21-17-15-18-22(25)23(21)26/h15,17-18,20,25-26H,3-14,16,19H2,1-2H3 348.0;1191.0;348.0;348.0;348.0;1224.0;896.0;808.0;448.0;348.0;348.0;720.0;820.0;708.0;708.0;808.0;348.0;348.0;448.0;448.0;1572.0;796.0;1191.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])[C]([C])[C][C];89.0588:[C]([C])[C]O[C]=O;93.0335:[c]1[c][c][c]c([c]1)[O];111.0447:[c]1[c][c]c(c([c]1)[O])[O];113.1328:[C]([C])[C]([C])[C][C][C][C];114.1363:[C]([C])[C]([C])[C][C][C][C];121.0291:[c]1[c][c][c]c(c1[C]=O)[O];122.0304:[c]1[c][c][c]c(c1[C]=O)[O];149.0233:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0268:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.0282:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.0338:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0372:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];169.0394:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];281.1721:[C]([C][C][C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O)[C];282.175:[C]([C][C][C][C][C][C][C]OC(c([c])c([c][O])[O])=O)[C][C][C];347.2255:[C]([C][C][C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O)[C][C][C][C][C][C];349.2628:[C]([C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C];363.2868:[C]([C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C]([C])[C];367.2699:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])c([c][O])[O])=O 392.29265976 CNP0162855 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H3O+H]+H+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H4O2]+H+;122.0304:[C7H4O2+H]+H+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA XGXUFBAHOWHDNU 200.80011030882363 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;149.0233_999.0;150.0268_481.7;151.0282_41.0;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 23 38 1534 1534_CNP0162855 1.0
0.9994987738574312 InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3 348.0;796.0;348.0;348.0;348.0;1508.0;1408.0;1044.0;348.0;348.0;1508.0;1408.0;708.0;708.0;808.0;1408.0;348.0;348.0;448.0;448.0;1408.0;808.0;960.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];95.085:[C]([C])[C][C][C][C][C];111.0447:[C]([C])[C][C]=C([C]=O)[O];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]=C(C([C])=O)[O];137.1324:[C]([C])[C][C][C][C][C][C][C][C];149.0233:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0268:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.0282:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.1476:[C]([C])[C][C][C][C][C][C][C][C][C];167.0338:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];168.0372:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];169.0394:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];282.175:[C]([C])[C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O;347.2255:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C(C([C])=O)[O])[C]=O;363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O 392.29265976 CNP0211380 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H12-H]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;151.1476:[C11H20-H]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA STQOAAWJAVRLBL 200.69946404410612 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 23 38 1534 1534_CNP0211380 0.8093187160269497
0.9815205990637952 InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h18-19,26H,4-17H2,1-3H3 348.0;348.0;348.0;348.0;1772.0;1572.0;1572.0;348.0;348.0;808.0;708.0;1572.0;708.0;708.0;808.0;1572.0;696.0;796.0;896.0;448.0;1672.0;796.0;360.0;920.0;1772.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];93.0335:[C]([C])[c][c]c([c])[O];95.085:[C]([C])[C][C][C][c][c];111.0447:[C]([C])[c][c]OC([C])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:[c]1[c]c([c]c([c]1)O[C])[O];122.0304:[c]1[c]c([c]c([c]1)O[C])[O];137.1324:[C]([C])[C][C][C][C][C][C][c][c];149.0233:C([C])(=O)Oc1[c][c]c([c][c]1)[O];150.0268:C([C])(=O)Oc1[c][c]c([c][c]1)[O];151.0282:c1([C])[c]c([c]c(c1[O])O[C])[O];151.1476:[C]([C])[C][C][C][C][C][C][C][c][c];167.0338:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];168.0372:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];169.0394:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];281.1721:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1OC([C])=O)O[C])[O];282.175:[C]([C])[C][C][C][C][C][C][c]c(c([c][c][O])O[C])OC([C])=O;347.2255:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1O[C]=O)O[C])[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C])[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1OC([C])=O)[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][c]c(c([c][c][O])O[C])OC([C])=O 392.29265976 CNP0285354 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;93.0335:[C6H7O-2H]+;95.085:[C7H11]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H6O2-H]+;122.0304:[C7H6O2]+;137.1324:[C10H17]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H8O3-H]+;151.1476:[C11H19]+;167.0338:[C8H6O4]+H+;168.0372:[C8H6O4+H]+H+;169.0394:[C8H6O4+2H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H36O3+2H]+H+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA VURCCEKGTQCFKD 197.0894445623927 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 25 38 1534 1534_CNP0285354 0.909851199774318
0.9709774321337612 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,26-27H,2-6,9-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;448.0;796.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;348.0;348.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C]=[C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C]=[C][C][C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;327.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0244296 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H15+H]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA SVNNKIHPYLAFTH 194.97237547983755 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0244296 0.7874218856495198
0.9709774321337612 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,27-28H,2-6,9-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;448.0;796.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;348.0;348.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]([C][O])[O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C]C([C]=C([C]1)[O])=O;113.1328:[C]([C])[C][C][C][C][C]=[C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];149.0233:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;150.0268:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;151.0282:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;151.1476:[C]([C])[C][C][C][C]=[C][C][C][C][C];167.0338:[C]([C])[C]C(C([C]=O)=C([C][O])[O])=O;168.0372:[C]1[C]C(C(C([C])=O)=C([C]1[O])[O])=O;169.0394:[C]1[C]C(C(C([C])=O)=C([C]1[O])[O])=O;281.1721:[C]([C])[C][C][C][C][C][C][C]C(C=1C([C][C][C](C1[O])[O])=O)=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C=1C([C][C][C](C1[O])[O])=O)=O;327.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C])=O)=[C])=O;347.2255:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=O)=C([C][O])[O])=O;349.2628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C])=O)=[C][O])=O;363.2868:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C][C])=O)=[C][O])=O 392.29265976 CNP0396506 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H15+H]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA DELLCCIWUUDBDI 194.97237547983755 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0396506 0.7883887056536172
0.9515974157824748 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h18-19,25-26H,2-17H2,1H3,(H,27,28) 348.0;348.0;348.0;348.0;1772.0;1572.0;1572.0;348.0;348.0;696.0;696.0;1572.0;708.0;708.0;808.0;1572.0;348.0;348.0;448.0;448.0;1672.0;1584.0;1191.0;1191.0;1772.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];93.0335:[C]([C])[c][c]c([c])[O];95.085:[C]([C])[C][C][C][c][c];111.0447:[C]([C])[C][c][c]C(=O)[O];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:c1([C])[c]c([c]c([c]1)[O])[O];122.0304:c1([C])[c]c([c]c([c]1)[O])[O];137.1324:[C]([C])[C][C][C][C][C][C][c][c];149.0233:c1([C])[c][c][c]c(c1C(=O)[O])[O];150.0268:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.0282:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.1476:[C]([C])[C][C][C][C][C][C][C][c][c];167.0338:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];168.0372:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];169.0394:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];281.1721:[C]([C])[C][C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];282.175:[C]([C])[C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O];289.2894:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][c][c][c][c];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O] 392.29265976 CNP0278606 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;93.0335:[C6H7O-2H]+;95.085:[C7H11]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H5O2]+;122.0304:[C7H5O2]+H+;137.1324:[C10H17]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;151.1476:[C11H19]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;289.2894:[C21H36]+H+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA FJQIXVUETDQSIA 191.08086605871245 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;289.2894_8.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 25 38 1534 1534_CNP0278606 0.9160438375954694
0.9225136045636668 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)27-21-23-19-18-22(20-25)28-23/h18-20H,2-17,21H2,1H3 348.0;348.0;348.0;348.0;348.0;1224.0;896.0;1103.0;460.0;348.0;348.0;1903.0;1291.0;896.0;796.0;348.0;348.0;448.0;448.0;1572.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])C(=O)O[C];93.0335:[c]1[c]c([C])oc1[C];111.0447:[c]1[c]c([C]=O)oc1[C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])C(=O)O[C][c][c][c];149.0233:[c]1[c]c([C])oc1[C]OC([C])=O;150.0268:[C]([C])C(=O)O[C]c1[c][c][c]o1;151.0282:[C]([C])C(=O)O[C]c1[c][c][c]o1;167.0338:[c]1[c]c([C]=O)oc1[C]OC([C])=O;168.0372:[c]1[c]c([C]=O)oc1[C]OC([C])=O;169.0394:[c]1[c]c([C]=O)oc1[C]OC([C])=O;281.1721:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]c1[c][c]c([C]=O)o1;282.175:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][c]o[c][C]=O;349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]o1;363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]o1;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][c]o[c][C]=O 392.29265976 CNP0207816 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H5O]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H8O3-2H]+;151.0282:[C8H8O3-H]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;349.2628:[C22H36O3]+H+;363.2868:[C23H39O3]+;367.2699:[C22H38O4]+H+ UHFFFAOYSA WJNKVQHCFVZPIG 185.24083355777483 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;149.0233_999.0;150.0268_481.7;151.0282_41.0;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 21 38 1534 1534_CNP0207816 0.8056175747506622
0.9192939309631044 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22,26-27H,2-8,11-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;348.0;348.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;448.0;1244.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C][C][C]=[C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C](=[C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;327.2327:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0163621 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA LSEQAQUGTOSOEB 184.59432274362348 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0163621 0.7675265936383686
0.8975742545067297 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,26-27H,2-7,10-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;612.0;712.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;612.0;712.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C][C]=[C][C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C][C]=[C][C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;327.2327:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0161594 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H24O4]+H+;282.175:[C16H24O4+H]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA SMXAONABCBQQAW 180.23300931531145 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0161594 0.7591657183938596
0.8804738426218728 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3 348.0;696.0;348.0;348.0;348.0;796.0;808.0;348.0;348.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;448.0;1244.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C]C([C]C([C]1)=O)=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];149.0233:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;150.0268:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;151.0282:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;151.1476:[C]([C])[C][C][C][C][C][C]=[C][C][C];167.0338:[C]([C])[C]C([C]([C]=O)C([C][O])=O)=O;168.0372:[C]1[C]C([C](C([C])=O)C([C]1[O])=O)=O;169.0394:[C]1[C]C([C](C([C])=O)C([C]1[O])=O)=O;281.1721:[C](=[C])[C][C][C][C][C][C][C]C([C]1C([C][C][C](C1=O)[O])=O)=O;282.175:[C]([C])[C]=[C][C][C][C][C][C][C][C]C([C]([C]=O)C([C][O])=O)=O;347.2255:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C]([C]=O)C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C](C([C])=O)[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C](C([C][C])=O)[C]=O)=O 392.29265976 CNP0173604 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA DIZDLUFZVXBGIT 176.79924472250588 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 21 38 1534 1534_CNP0173604 0.7553714236971374
0.668983053545328 InChI=1S/C20H36N6O2/c1-2-3-4-5-6-10-15-17(16-11-9-13-26(16)20(23)25-15)18(27)28-14-8-7-12-24-19(21)22/h15H,2-14H2,1H3,(H2,23,25)(H4,21,22,24) 348.0;1015.0;348.0;348.0;348.0;1613.0;896.0;1730.0;1201.0;1365.0;653.0;753.0;1213.0;1061.0;1213.0;653.0;753.0;653.0;305.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]O[C]=O;93.0335:[C]1[C][C]N([C]1)[C][N];95.085:[C]([C])[C][C][C][C][C];111.0447:[C]([C][C])[C]OC([C])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]1[C][C][N]C1=[C]C(=O)[O];145.1005:[C]([C][C][N][C][N])[C]O[C]=O;149.0233:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];281.1721:[C]([C][C][N]C(=[N])[N])[C]OC([C]=C1[C][C][C]N1C(=[N])[N])=O;282.175:[C]([C][C][N]C(=[N])[N])[C]OC([C]=C1[C][C][C]N1C(=[N])[N])=O;347.2255:[C]([C])[C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N][C]=[N];349.2628:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];363.2868:[C]([C])[C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];367.2699:[C]([C])[C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N]C(=[N])[N][C][C] 392.289974392 CNP0428211 C20H36N6O2 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C5H7N2-2H]+;95.085:[C7H13-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;122.0304:[C6H6NO2-2H]+;145.1005:[C6H11N2O2+H]+H+;149.0233:[C7H7N2O2-2H]+;281.1721:[C12H20N6O2]+H+;282.175:[C12H20N6O2+H]+H+;347.2255:[C18H28N5O2]+H+;349.2628:[C19H33N4O2]+;363.2868:[C20H33N4O2+H]+H+;367.2699:[C18H34N6O2]+H+ UHFFFAOYSA DBCFANJJFGERBS 134.33187094663555 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;145.1005_14.1;149.0233_999.0;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 19 38 1534 1534_CNP0428211 0.6768037831012722
0.6664140543005563 InChI=1S/C25H41ClO/c1-16(2)5-4-6-17(3)19-8-9-21-20(19)10-11-23-22(21)13-14-25(26)15-18(27)7-12-24(23)25/h13-14,16-24,27H,4-12,15H2,1-3H3 348.0;696.0;348.0;348.0;348.0;696.0;1044.0;1492.0;348.0;348.0;1044.0;1244.0;1044.0;1592.0;1492.0;448.0;1044.0;1492.0;1392.0;1244.0;696.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.085:[C]1[C][C]([C][C])[C][C]1;105.071:[C]1[C][C][C][C]([C]=[C])[C]1;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C][C][C])[C]([C])[C];137.1324:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1005:[C]1[C][C][C]2[C][C][C][C]([C]=[C])[C]12;151.1476:[C]([C])[C]([C])[C]1[C][C][C][C]1[C][C];168.0372:[C]1=[C][C][C][C]([C])C1([C][C][O])Cl;169.0394:[C]1=[C][C][C][C]([C])C1([C][C][O])Cl;281.1721:[C]1[C][C][C]2[C][C][C]3[C]([C]=[C]C4([C][C]([C][C][C]34)[O])Cl)[C]12;282.175:[C]1[C][C]([C][C])[C]2[C][C][C]([C][C]12)[C]3[C][C][C]([C][C]3Cl)[O];289.2894:[C]([C][C][C]([C])[C]([C])[C]1[C][C][C]([C]([C]=[C])[C]1[C])[C][C])[C]([C])[C];327.2327:[C]([C][C][C]([C])[C]([C])[C][C][C][C][C]1[C][C][C]([C][C]1Cl)[O])[C]([C])[C];347.2255:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C][C][O])([C]3)Cl)[C][C];349.2628:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C])([C]3[C])Cl)[C]([C])[C];363.2868:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C])([C]3[C][C])Cl)[C]([C])[C];367.2699:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]([C]2)[C]3[C][C][C]([C][C]3Cl)[O])[C]([C])[C] 392.284593612 CNP0422278 C25H41ClO 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H11]+;105.071:[C8H10-H]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;137.1324:[C10H17]+;145.1005:[C11H15-2H]+;151.1476:[C11H19]+;168.0372:[C9H11ClO-2H]+;169.0394:[C9H11ClO-H]+;281.1721:[C17H24ClO+H]+H+;282.175:[C17H26ClO]+H+;289.2894:[C21H35+H]+H+;327.2327:[C20H35ClO]+H+;347.2255:[C22H34ClO-2H]+;349.2628:[C23H37Cl]+H+;363.2868:[C24H39Cl]+H+;367.2699:[C23H39ClO]+H+ UHFFFAOYSA ZSSMWSPBGHZEDP 133.81601561490208 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;145.1005_14.1;151.1476_7.1;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;289.2894_8.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 21 38 1534 1534_CNP0422278 0.6679270836861024
0.5896462243948799 InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3 348.0;920.0;348.0;348.0;348.0;1224.0;896.0;1584.0;1324.0;348.0;348.0;808.0;708.0;448.0;1572.0;820.0;808.0;920.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])([C][C]=O)[O];93.0335:[c]([c])[c]c([c])O[C];111.0447:c([c])(c([c])O[C])O[C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:[c]1[c][c][c]c(c1[O])O[C];122.0304:[c]1[c][c][c]c(c1[O])O[C];281.1721:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O)[O];282.175:[C]([C])[C][C][C][C]([C]C([C][C][c][c]c([c]O[C])O[C])=O)[O];327.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c][c][c][c]1)=O)[O];347.2255:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c][c]c([c]1)[O])=O)[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c]c([c]O[C])O[C])=O)[O] 392.29265976 CNP0398086 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H5O]+;111.0447:[C6H8O2-H]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H6O2-H]+;122.0304:[C7H6O2]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;327.2327:[C22H32O2-H]+;347.2255:[C21H32O4-H]+;349.2628:[C22H34O3+2H]+H+;363.2868:[C23H36O3+2H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA JQRRCYHOIQUQPT 118.40102690167326 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0398086 0.9247256987847317
0.5489498605083187 InChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3 348.0;1191.0;896.0;1160.0;896.0;808.0;796.0;460.0;920.0;820.0;360.0;360.0;796.0;1191.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])=[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])=[C][C][C][C];95.085:[C]([C])=C([C][C][C])[C];111.0447:[C]([C])=C([C])[C]O[C]=O;113.1328:[C]([C])[C][C]C(=[C][C])[C];168.0372:[C]1[C][C][C]([C]([C]1)C(=O)[O])C(=O)[O];169.0394:[C]1[C][C][C]([C]([C]1)C(=O)[O])C(=O)[O];281.1721:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1C(=O)[O])=O;282.175:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1C(=O)[O])=O;347.2255:[C]([C])=C([C][C][C])[C]OC([C]1[C][C][C][C][C]1C(=O)O[C]=C([C][C])[C][C])=O;349.2628:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1[C]O[C]C(=[C][C])[C][C])=O;363.2868:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1[C]O[C]C(=[C][C])[C][C][C])=O 392.29265976 CNP0433792 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H8+2H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;168.0372:[C8H10O4-2H]+;169.0394:[C8H10O4-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA RUBQNMFXQVMNMM 110.22919254408374 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 14 38 1534 1534_CNP0433792 0.6708905434889332
0.5376880725812971 InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3 348.0;696.0;696.0;796.0;696.0;696.0;696.0;1244.0;1592.0;1172.0;1144.0;1592.0;796.0;1044.0;1156.0;1256.0;808.0;460.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])O[C]O[C];93.0335:[C]([C]=C([C])[C]=O)[C];95.085:[C]([C][C])C([C])([C])[C];111.0447:[C]([C])O[C][C][C][C]=O;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]1[C][C]C([C])([C][C])[C]C1([C])[C];281.1721:[C]([C])O[C]([C]C(=[C][C][C]1C(=[C])[C]([C][C][C]1[C])[O])[C]=O)[O];282.175:[C]([C])O[C]([C]C(=[C][C][C]1C(=[C])[C]([C][C][C]1[C])[O])[C]=O)[O];347.2255:[C]([C]=C([C][C](O[C])[O])[C]=O)[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O];349.2628:[C]([C])O[C][C]C(=[C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O])[C]=O;363.2868:[C]([C])O[C]([C][C]=[C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O])O[C][C];367.2699:[C]([C])O[C]([C]C(=[C][C][C]C1([C])[C][C][C]C([C])([C])[C]1[C][C][O])[C]=O)O[C][C] 392.29265976 CNP0206620 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H8O2]+H+;93.0335:[C6H7O-2H]+;95.085:[C7H13-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H39O3]+;367.2699:[C22H38O4]+H+ UHFFFAOYSA YDTXZIZBGGRDRX 107.96782428606323 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0206620 0.6420602461872488
0.5041519972981461 InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 696.0;696.0;1144.0;1244.0;1144.0;1392.0;896.0;796.0;1244.0;1044.0;1256.0;796.0;696.0;1256.0;1244.0;696.0 2 57.0692:[C]([C][C])[C];71.0845:[C][C][C][C][C];72.089:[C][C][C][C][C];85.1017:[C][C][C][C]([C])[C];89.0588:[C]([C][C])C(=O)[O];95.085:[C]1[C][C][C][C]([C])[C]1;111.0447:[C]([C][C][C][C])C(=O)[O];137.1324:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;151.1476:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;281.1721:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];282.175:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];327.2327:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O];347.2255:[C]1[C][C][C]2[C][C]([C]3[C]C([C])([C][C][C][C]C(=O)[O])[C]([C][C]3C2([C])[C]1)[O])[O];349.2628:[C]1[C][C][C]C([C])([C]1)[C]2[C][C](C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O])[O];363.2868:[C]1[C][C][C]([C])C([C])([C]1)[C]2[C][C](C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O])[O];367.2699:[C]1[C][C][C]([C][C][O])C([C])([C]1)[C][C][C]([C]([C])[C]([C][C])[C]([C])[C][C]C(=O)[O])[O] 392.29265976 CNP0085000 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H6O2+2H]+H+;95.085:[C7H12-H]+;111.0447:[C6H9O2-2H]+;137.1324:[C10H17]+;151.1476:[C11H16+2H]+H+;281.1721:[C16H26O4-H]+;282.175:[C16H26O4]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA ZHCAAZIHTDCFJX 101.23377666988148 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0085000 0.6212441588617361
0.5036021917212907 InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3 696.0;1191.0;696.0;796.0;448.0;696.0;896.0;1056.0;796.0;1144.0;1592.0;796.0;796.0;1044.0;1044.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])(=O)O[C][C];95.085:[C](=[C])[C]([C])[C][C][C];111.0447:[C](=[C])C([C])([C])O[C]=O;113.1328:[C]([C][C])C([C])([C])[C][C];114.1363:[C]([C])C([C])([C])[C][C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];281.1721:[C]([C][C]1[C]([C])[C][C][C]C1([C])OC([C])=O)[C]([C])OC([C])=O;282.175:[C]([C][C]1[C]([C])[C][C][C]C1([C])OC([C])=O)[C]([C])OC([C])=O;347.2255:[C](=[C])C([C])([C][C][C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])OC([C])=O)O[C]=O;349.2628:[C](=[C])C([C])([C][C][C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O)[O];363.2868:[C](=[C])C([C])([C][C][C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O)O[C];367.2699:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C][C][C]([C])OC([C])=O)OC([C])=O)C1([C])[C] 392.29265976 CNP0384876 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H6O2+2H]+H+;95.085:[C7H11]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H20-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA JRCDNYSMCYLMMV 101.12337564940051 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0384876 0.6901833816449803
0.502004157075016 InChI=1S/C24H40O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9,14,19,23H,7-8,10-13,15-17H2,1-6H3 696.0;1191.0;696.0;796.0;696.0;796.0;796.0;696.0;796.0;796.0;1044.0;896.0;796.0;696.0;796.0;1244.0;360.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];95.085:[C]([C][C])=C([C])[C][C];111.0447:C([C])(=O)O[C]C([C])=[C];113.1328:[C]([C][C][C]([C])[C])[C][C];114.1363:[C]([C][C][C]([C])[C])[C][C];137.1324:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;151.1476:[C]([C]C([C])=[C])[C]C([C])([C])[C][C];168.0372:[C]([C]=C([C])[C]OC([C])=O)O[C]=O;169.0394:[C]([C]=C([C])[C]OC([C])=O)O[C]=O;281.1721:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=C([C])[C][C][C];282.175:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=C([C])[C][C][C];347.2255:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=[C][C][C][C]C([C])([C])[C][C][C];349.2628:[C]([C][C]C(=[C][C][O])[C]OC([C])=O)=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[C];363.2868:[C]([C][C]C(=[C][C]O[C][C])[C]OC([C])=O)=[C][C][C][C]1[C]([C])[C][C][C]C1([C])[C] 392.29265976 CNP0048359 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;168.0372:[C8H10O4-2H]+;169.0394:[C8H10O4-H]+;281.1721:[C16H24O4]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA ONDXWSUWCKBLNR 100.80249011615123 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 17 38 1534 1534_CNP0048359 0.6412839062589376
0.4939551800079556 InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;796.0;1244.0;954.0;1060.0;348.0;348.0;960.0;960.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];89.0588:[C]([C])[C]([C])O[O];95.085:[C]([C][C])=C([C])[C][C];105.071:[C]([C]C([C])=[C])[C]=[C][C];111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C][C]([C])[C])[C][C];137.1324:[C]1[C][C]C([C])([C])C([C])=C1[C];151.1476:[C]1[C][C]C([C])([C])C([C][C])=C1[C];281.1721:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C];282.175:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C];289.2894:[C]([C][C][C]([C])[C][C][C])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];347.2255:[C]([C][C][C]([C])OO[C][C]([C])C(=O)[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];349.2628:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=C([C])[C][C]C(=C([C])[C])[C]([C])[C];363.2868:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];367.2699:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C]C([C])([C])[C][C][C] 392.29265976 CNP0389401 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA ZJKZMXQQSDVDLA 99.18625463321231 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0389401 0.6021051912503697
0.4702851982300033 InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26) 696.0;954.0;1144.0;1244.0;696.0;1144.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1044.0;1592.0;1492.0;1168.0;1244.0;1056.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])([C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]1[C][C][C][C]C1=[C];95.085:[C]1[C][C][C][C]C1=[C];105.071:[C]1[C][C][C][C]([C])C1=[C];111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]1[C][C][C]C([C])([C][C])C1=[C];151.1476:[C]([C])[C]1[C]([C])[C][C][C]([C])[C]1[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];289.2894:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[C][C][C])C1=[C];347.2255:[C]1[C][C][C]([C]([C])C1=[C])C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C];349.2628:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C2([C])[C][C][C]([C]([C])[C]=O)OO2;363.2868:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C1=[C];367.2699:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0266275 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA SQNNYRWDFNZPBJ 94.43331968119166 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0266275 0.5968089595300669
0.4644354445247084 InChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;1060.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1144.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]=1[C][C][C]([C])[C][C]1;95.085:[C]=1[C][C][C]([C])[C][C]1;105.071:[C]=1[C][C][C]([C])[C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;151.1476:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C]=[C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C]=[C];289.2894:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C][C][C])C12;347.2255:[C]=1[C][C]C([C])([C])[C]C1C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C];349.2628:[C]1[C][C]([C])C([C])([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C(=[C])[C]1[C]([C])[C];363.2868:[C]=1[C][C]C([C])([C])[C]2[C][C][C]C([C])([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C12;367.2699:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C][C]1C([C])([C])[C] 392.29265976 CNP0158047 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA GDGRBTCRWIRALV 93.258688491889 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0158047 0.5917044880428529
0.4619945069753187 InChI=1S/C24H40O4/c1-15(2)14-28-22-21(27)18(5)23(6,12-11-16(3)13-20(25)26)19-10-8-9-17(4)24(19,22)7/h9,15-16,18-19,22H,8,10-14H2,1-7H3,(H,25,26) 360.0;796.0;696.0;796.0;1060.0;1144.0;448.0;1244.0;1044.0;1144.0;1244.0;1144.0;1144.0;1044.0;1044.0;1244.0;1044.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C]([C])[C]([C])[C][C];89.0588:[C]([C])[C]C(=O)[O];91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]([C][C])=C([C])[C][C];113.1328:[C]([C][C][C])[C]([C])[C][C];114.1363:[C]([C][C][C])[C]([C])[C][C];137.1324:[C]=1[C][C][C]([C][C])[C]([C])C1[C];151.1476:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];281.1721:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)O[C])=O;282.175:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)O[C])=O;347.2255:[C]=1[C][C][C]([C]([C])[C][C][C]([C])[C]C(=O)[O])C([C])(C1[C])[C]([C]=O)O[C][C][C];349.2628:[C]=1[C][C][C](C([C])([C][C][C]([C])[C]C(=O)[O])[C][C])C([C])(C1[C])[C]O[C][C][C];363.2868:[C]=1[C][C][C](C([C])([C][C][C]([C])[C]C(=O)[O])[C][C])C([C])(C1[C])[C]O[C][C]([C])[C];367.2699:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C](C([C])([C][C])[C]1[C])O[C][C]([C])[C])=O 392.29265976 CNP0227019 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H11]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H15+H]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WVWFKERWMCGXGZ 92.76854796271458 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0227019 0.630182962107631
0.455640908986451 InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;1044.0;1244.0;954.0;1492.0;796.0;796.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];95.085:[C][C]C([C])=[C][C][C];105.071:[C]1[C]C([C])=[C][C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C]C(=C([C])[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];282.175:[C]([C]C(=C([C])[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];289.2894:[C]1[C]C([C])=C([C][C][C]([C])[C][C][C])C2([C])[C][C][C]C([C])([C])[C]12;347.2255:[C]1[C][C]C([C])(C([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)=[C])[C]C1([C])[C];349.2628:[C]1[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]([C])[C]1C([C])([C])[C];363.2868:[C]1[C][C]=C([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C2([C])[C][C][C]C([C])([C])[C]12;367.2699:[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0290581 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H20-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA JEKNAOQKJDUVOS 91.49274478569204 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0290581 0.5878266221641876
0.4549574622199801 InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;1144.0;1244.0;1060.0;1144.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1044.0;1592.0;1492.0;1168.0;1244.0;1202.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])([C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]=1[C][C][C][C]([C])[C]1;105.071:[C]=1[C][C][C]C([C])([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]=1[C][C][C]C([C])([C][C])C1[C];151.1476:[C]([C])[C]1[C]([C])[C][C][C]([C])[C]1[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];289.2894:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[C][C][C])C1[C];347.2255:[C]=1[C][C][C]([C]([C])[C]1)C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C][C];349.2628:[C]([C][C][C]([C])C(=O)[O])C([C])([C][C]C1([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]1)[O];363.2868:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]1;367.2699:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C2([C])[C]([C])[C][C]C([C])([C][C])[C]2[C] 392.29265976 CNP0436208 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA YMMBPFZNBXIXNF 91.35550859959449 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0436208 0.5891135431001427
0.4549496412585358 InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;1044.0;1244.0;954.0;1492.0;796.0;960.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];95.085:[C][C]=C([C])[C][C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C](C([C])=[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];282.175:[C]([C][C](C([C])=[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];289.2894:[C]1[C]=C([C])[C]([C][C][C]([C])[C][C][C])C2([C])[C][C][C]C([C])([C])[C]12;347.2255:[C]1[C]=[C][C]([C][C][C]([C])OO[C][C]([C])C(=O)[O])C2([C])[C][C][C]C([C])([C])[C]12;349.2628:[C]1[C]=C([C])[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]([C])[C]1C([C])([C])[C];363.2868:[C]1[C]=[C][C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C2([C])[C][C][C]C([C])([C])[C]12;367.2699:[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0434075 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA SMLFTANGNKPQHM 91.35393814967374 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0434075 0.5883079797963452
0.4510836076616858 InChI=1S/C24H40O4/c1-17(12-15-27-18(2)25)8-10-21-20(16-28-19(3)26)9-11-22-23(4,5)13-7-14-24(21,22)6/h9,17,21-22H,7-8,10-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;696.0;448.0;1256.0;796.0;1144.0;1856.0;796.0;960.0;1392.0;1392.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C][C]([C])[C][C])[C];111.0447:[C][C]=[C][C]OC([C])=O;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C](C(=[C])[C]OC([C])=O)[C][C];282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C](C(=[C])[C]OC([C])=O)[C][C];347.2255:[C]([C][C][C][C]OC([C])=O)[C]1C(=[C][C][C](C([C])([C])[C])[C]1[C])[C]OC([C])=O;349.2628:[C]([C][C]([C])[C][C][O])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]([C][C]OC([C])=O)C1([C])[C][C][C]C([C])([C])[C]1 392.29265976 CNP0294037 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H13-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA ZAKJTZJJYMUSBB 90.57763817696863 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0294037 0.6464466507444679
0.4509247292958986 InChI=1S/C24H40O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,20-22H,7,9-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;696.0;448.0;1044.0;1244.0;1144.0;1856.0;796.0;960.0;1392.0;1392.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C](C([C])=[C])[C][C];282.175:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C](C([C])=[C])[C][C];347.2255:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C]1[C]=[C][C][C](C([C])([C])[C])[C]1[C];349.2628:[C]([C][C]([C][C][O])[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];363.2868:[C]([C][C]([C][C]O[C][C])[C]OC([C])=O)[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];367.2699:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1[C][C] 392.29265976 CNP0195717 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA DGIGQFYJZSWFDB 90.54573538359288 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0195717 0.6588295547283792
0.4508117698221398 InChI=1S/C24H40O4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-16-24(6)17-15-22(27-28-24)21(5)23(25)26/h10,12,14,21-22H,7-9,11,13,15-17H2,1-6H3,(H,25,26) 448.0;954.0;448.0;1256.0;448.0;1156.0;796.0;954.0;348.0;348.0;712.0;612.0;1168.0;1244.0;1256.0 2 57.0692:C([C])([C])=[C];71.0845:[C]([C])=C([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])=C([C])[C];89.0588:[C]([C])[C]([C])O[O];95.085:[C]([C])C([C])=[C][C][C];111.0447:[C][C][C]([C]([C])[C]=O)[O];137.1324:[C]([C][C]C([C])=[C][C])=C([C])[C];151.1476:[C]([C][C]C([C])=[C][C][C])=C([C])[C];281.1721:[C][C][C]C([C])=[C][C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;282.175:[C][C][C]C([C])=[C][C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;289.2894:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])[C][C][C])=C([C])[C];347.2255:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])C(=O)[O])=[C][C];349.2628:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])[C]=O)=C([C])[C];363.2868:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=[C][C] 392.29265976 CNP0179915 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H26O4-H]+;282.175:[C16H26O4]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H34O3+2H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA CJMCHLFTZMZUPT 90.52305310880168 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 15 38 1534 1534_CNP0179915 0.5859676704356811
0.4454981058949604 InChI=1S/C24H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h6-11H,5,12-21H2,1-4H3 448.0;954.0;696.0;796.0;696.0;1156.0;796.0;612.0;796.0;696.0;796.0;448.0;448.0;1160.0;1060.0;1168.0;796.0;954.0 2 57.0692:[C]([C])[C]=[C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]([C])O[O];91.0546:[C]([C])=[C][C]=[C][C]=[C];95.085:[C]([C])[C]=[C][C]=[C][C];105.071:[C]([C])=[C][C]=[C][C]=[C][C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];137.1324:[C]([C])[C]=[C][C]=[C][C]=[C][C][C];151.1476:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C];281.1721:[C]([C])[C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;282.175:[C]([C])[C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;289.2894:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C][C][C];347.2255:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;349.2628:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O];363.2868:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O] 392.29265976 CNP0300022 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H8-H]+;95.085:[C7H10]+H+;105.071:[C8H10-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;137.1324:[C10H15+H]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA KQFXTDFWOPMDIE 89.45606880608004 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 18 38 1534 1534_CNP0300022 0.5939872209042444
0.4392129511445302 InChI=1S/C24H40O4/c1-16(13-15-27-18(3)25)8-10-20-17(2)9-11-21-23(5,6)22(28-19(4)26)12-14-24(20,21)7/h9,16,20-22H,8,10-15H2,1-7H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1044.0;1244.0;1244.0;1508.0;1044.0;1056.0;1592.0;1492.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C]([C])([C]([C])[C])O[C]=O;113.1328:[C]([C][C]([C])[C])[C][C][C];137.1324:[C]([C][C]([C])[C])[C]C([C])=[C][C];151.1476:[C]([C][C]([C])[C][C])[C]C([C])=[C][C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C][C]OC([C])=O;282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C][C]OC([C])=O;347.2255:[C]([C][C][C][C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];349.2628:[C]([C][C]([C])[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])OC([C])=O 392.29265976 CNP0251773 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H14+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WEOLWDPPRDNVEF 88.19400903888562 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0251773 0.650638871256405
0.4000353452626848 InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3 348.0;808.0;348.0;348.0;1191.0;1056.0;1056.0;896.0;1408.0;796.0;1268.0;1056.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];111.0447:[C]([C])[C]c([c][O])c=O;122.0304:[C]([C])[C][C]c([c])c(=O)o;151.1476:[C]([C])[C][C][C][c][c][C][C][C][C];281.1721:[C]([C])[C][C]c1c(c([C][C][C][C])c(=O)oc1[C]([C])[C]=O)[O];282.175:[C]([C])[C][C][C](C([C][C])=O)[c]oc(c([C][C][C][C])[c][O])=O;347.2255:[C]([C])[C][C]c1c(c([C][C][C][C])c(=O)oc1[C]([C][C])C([C][C][C][C])=O)[O];349.2628:[C]([C])[C][C][C](C([C][C][C][C])=O)c(c([C][C][C][C])c([c][C][C][C][C])[O])o;363.2868:[C]([C])[C][C][C]C([C]([C][C][C][C])c(c([C][C][C][C])c([c][C][C][C][C])[O])o)=O 392.29265976 CNP0211873 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H11+H]+H+;111.0447:[C6H7O2]+;122.0304:[C7H8O2-2H]+;151.1476:[C11H19]+;281.1721:[C16H22O4+2H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+ UHFFFAOYSA SNSPVFCYLPZTRZ 80.32714145617545 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;111.0447_8.0;122.0304_23.2;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 12 38 1534 1534_CNP0211873 0.596014352976725
0.3832900414239443 InChI=1S/C24H40O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,16,20-22H,8,10-15H2,1-7H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1044.0;1244.0;1244.0;1508.0;1044.0;1056.0;1592.0;1492.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C]([C][C]([C])[C])O[C]=O;113.1328:[C]([C][C]([C])[C])[C][C][C];137.1324:[C]([C][C]([C])[C])[C]C([C])=[C][C];151.1476:[C]([C][C]([C])[C][C])[C]C([C])=[C][C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C]([C])OC([C])=O;282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C]([C])OC([C])=O;349.2628:[C]([C][C]([C])[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])OC([C])=O 392.29265976 CNP0220683 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H14+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA FLDHQDCJHMXAIO 76.9646825982016 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0220683 0.629111641215806
0.3527278379262393 InChI=1S/C24H40O4/c1-22(21(28)13-25)9-8-17-15(10-22)4-6-19-18(17)5-7-20-23(2,14-26)11-16(27)12-24(19,20)3/h8-9,15-21,25-28H,4-7,10-14H2,1-3H3 696.0;1256.0;1592.0;696.0;1592.0;696.0;1244.0;1144.0;1244.0;1244.0;1244.0;1592.0;1244.0;796.0;1244.0;696.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][O])([C][C])[O];91.0546:[C]1=[C][C][C][C][C]1[C];95.085:[C]1=[C][C][C][C][C]1[C];105.071:[C]1=[C][C][C]([C])[C][C]1[C];111.0447:[C](=[C])[C]([C])[C]([C][O])[O];145.1005:[C]1[C][C]2[C][C]([C])[C]=[C][C]2[C][C]1;151.1476:[C]1[C][C][C][C]2[C][C][C][C]([C])[C]12;159.1163:[C]1[C][C]2[C][C]([C])[C]=[C][C]2[C]([C])[C]1;327.2327:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C]4[C]([C])[C][C]([C]C4([C])[C]13)[O])[C][O];347.2255:[C]1[C][C]([C]2[C]=[C][C]([C][C]2)[C]([C][O])[O])[C]C3([C])[C][C]([C]C([C])([C][O])[C]13)[O];349.2628:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C](C([C])([C])[C][O])[C]([C])[C]13)[C]([C][O])[O];363.2868:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C](C([C])([C])[C][O])C([C])([C])[C]13)[C]([C][O])[O];367.2699:[C]1[C][C]([C][C]([C])[C]([C][O])[O])[C][C]2[C][C][C]3C([C])([C][C]([C]C3([C])[C]12)[O])[C][O] 392.29265976 CNP0249564 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;89.0588:[C4H8O2]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;145.1005:[C11H15-2H]+;151.1476:[C11H16+2H]+H+;159.1163:[C12H17-2H]+;327.2327:[C22H32O2-H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA QJZOWGAARKUAKT 70.82778876458173 57.0692_7.5;71.0845_32.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;145.1005_14.1;151.1476_7.1;159.1163_25.0;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0249564 0.5458632671124188
0.3071035773422214 InChI=1S/C24H40O4/c1-17(12-15-27-19(3)25)10-13-23(5)18(2)11-14-24(6)21(16-28-20(4)26)8-7-9-22(23)24/h8,17-18,22H,7,9-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1244.0;1144.0;1244.0;796.0;1144.0;1244.0;1044.0;1044.0;1244.0;360.0 2 57.0692:[C][C][C][C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]=1[C][C][C][C]([C])[C]1;105.071:[C]=1[C][C][C]C([C])([C])[C]1;111.0447:[C]([C])=[C][C]OC([C])=O;113.1328:[C]([C])[C]([C])[C]([C])[C][C];114.1363:[C]([C])[C]([C])[C]([C])[C][C];137.1324:[C]1[C][C]([C])C([C])([C])[C][C]1[C];151.1476:[C]([C])C1([C])[C]([C])[C][C][C]([C])[C]1;347.2255:[C]=1[C][C][C]([C]([C])[C][C][C][C][C]OC([C])=O)C([C])([C][C])C1[C]OC([C])=O;349.2628:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C][C][O])[C]([C])[C][C]C2([C])C1[C]OC([C])=O;363.2868:[C]=1[C][C][C]2C([C])([C][C][C][C][C]O[C][C])[C]([C])[C][C]C2([C])C1[C]OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)C1([C])[C]([C])[C][C]C([C])([C][C]OC([C])=O)[C]1[C] 392.29265976 CNP0273966 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WQGGVDOTGXKLGW 61.6664322065524 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0273966 0.5910222951552139
0.2975849525299138 InChI=1S/C24H40O4/c1-12(22-13(2)28-22)16-5-6-17-21-18(11-20(27)24(16,17)4)23(3)8-7-15(25)9-14(23)10-19(21)26/h12-22,25-27H,5-11H2,1-4H3 696.0;1144.0;1144.0;1244.0;1392.0;1592.0;1416.0;1056.0;1616.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C][C][C][C][C];72.089:[C][C][C][C][C];85.1017:[C]([C])([C])[C]([C])[C];95.085:[C]1[C][C][C][C][C]1[C];113.1328:[C][C][C][C]([C])[C][C][C];151.1476:[C]1[C][C]([C]([C])[C][C][C])[C]([C])[C]1;327.2327:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C])[C]([C])[C][C]4;347.2255:[C]1[C][C]([C][C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])[C]([C])[C]([C][C][O])[C][C]4[O];349.2628:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C])[C]([C])[C][C]4[O];363.2868:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O];367.2699:[C][C][C]([C]([C])[C]1[C]([C])O1)[C]([C])[C]([C][C]C2([C])[C][C][C]([C][C]2[C][C][O])[O])[O] 392.29265976 CNP0283276 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H10]+H+;113.1328:[C8H14+2H]+H+;151.1476:[C11H18]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA CWDZBHQRTKLAAL 59.75509129425275 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;113.1328_33.9;151.1476_7.1;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 12 38 1534 1534_CNP0283276 0.5715371434664192
0.2950878618386077 InChI=1S/C24H40O4/c1-13(25)14-7-10-23(5)19(14)15(26)11-17-22(4)9-8-18(28)21(2,3)20(22)16(27)12-24(17,23)6/h14-20,26-28H,7-12H2,1-6H3 696.0;1256.0;1256.0;1492.0;1256.0;1492.0;1256.0;1244.0;348.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];95.085:[C]([C])[C]([C])[C]([C])[C];327.2327:[C]1[C][C](C([C])=O)[C]2[C][C][C]3C([C])([C])[C]([C]([C]C3([C])C12[C])[O])[C]([C])[C];347.2255:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]([C][C]=O)[C]3[C])[O])C12[C])[O])[O];349.2628:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]4[C][C][C]C43[C])[O])C12[C])[O])[O];363.2868:[C]1[C][C](C([C])([C])[C]2[C]([C]C([C])([C]([C])C12[C])C3([C])[C][C][C](C([C])=O)[C]3)[O])[O];367.2699:[C]1[C][C](C([C])=O)[C]([C][O])C1([C])[C]([C])[C][C]([C](C([C])([C])[C]([C])[O])[C]([C])[C])[O] 392.29265976 CNP0135089 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H12-H]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H38O3]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA CEXMMAAALAYHJI 59.25367520798733 57.0692_7.5;71.0845_32.1;85.1017_11.1;95.085_15.0;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 9 38 1534 1534_CNP0135089 0.5374081544084915
0.2829918723237925 InChI=1S/C24H40O4/c1-24(2,28)20-8-7-16-15-6-5-13-14-4-3-12(25)9-19(14)21(26)10-17(13)18(15)11-22(27)23(16)20/h12-23,25-28H,3-11H2,1-2H3 696.0;1256.0;1256.0;1392.0;1256.0;1492.0;1256.0;1256.0;1244.0;696.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];85.1017:[C]([C])[C][C]([C])[C];89.0588:[C]([C][C][C][O])[O];105.071:[C]1[C][C][C][C]1[C]([C])[C];327.2327:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2[C]3[C][C]([C]4[C]([C][C][C]4C([C])([C])[O])[C]13)[O];347.2255:[C]1[C][C]2[C][C]([C][C][O])[C]([C][C]2[C]3[C][C]([C]4[C]([C][C][C]4[C]([C])[O])[C]13)[O])[O];349.2628:[C]1[C][C]2[C]([C])[C]([C])[C]([C][C]2[C]3[C][C]([C]4[C]([C][C][C]4C([C])([C])[O])[C]13)[O])[O];363.2868:[C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C]4[C]([C][C]3[C]2[C][C]([C]1[C])[O])[O])C([C])([C])[O];367.2699:[C][C][C]([C][C][C]([C][C][C]1[C][C]([C]2[C]([C][C][C]2C([C])([C])[O])[C]1[C][C])[O])[O])[O] 392.29265976 CNP0272192 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;89.0588:[C4H7O2+H]+H+;105.071:[C8H11-2H]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA HQSCGCHTEXSADB 56.82479917911808 57.0692_7.5;71.0845_32.1;85.1017_11.1;89.0588_7.1;105.071_11.1;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 10 38 1534 1534_CNP0272192 0.5250382713385268
1.0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 CCMSLIB00004692181 AVFIYMSJDDGDBQ 765 765_CCMSLIB00004692181 1.0
1.0 InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 CCMSLIB00000842020 AOMUHOFOVNGZAN 782 782_CCMSLIB00000842020 1.0
1.0 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 CCMSLIB00005721261 CJGRGYBLAHPYOM 796 796_CCMSLIB00005721261 1.0
1.0 InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3 CCMSLIB00000579284 KFQUQCFJDMSIJF 825 825_CCMSLIB00000579284 1.0
1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716390 UPUIQOIQVMNQAP 893 893_CCMSLIB00004716390 1.0
1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716391 UPUIQOIQVMNQAP 917 917_CCMSLIB00004716391 1.0
1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716391 UPUIQOIQVMNQAP 964 964_CCMSLIB00004716391 1.0
1.0 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 CCMSLIB00006580699 RPMNUQRUHXIGHK 1035 1035_CCMSLIB00006580699 1.0
1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1153 1153_CCMSLIB00004698246 1.0
1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1329 1329_CCMSLIB00004698246 1.0
1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1391 1391_CCMSLIB00004698246 1.0
1.0 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 CCMSLIB00005464897 RFZOTNNDUHYGNN 1514 1514_CCMSLIB00005464897 1.0
1.0 InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3 CCMSLIB00005774243 CFXCGWWYIDZIMU 1632 1632_CCMSLIB00005774243 1.0
1.0 InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22) 896.0;1773.0;1573.0;1058.0;1674.0;958.0;348.0;348.0;448.0;1529.0;305.0;305.0;448.0;1061.0 2 88.0767:[C]([C])([C])N=[C][O];91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:[C]([C])(C(=[N])[O])C(=[N])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]([C])[C](C(=[N])[O])C(=[N])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1[c]c([C][C][C])[c]n1;142.066:[C]1[C][C]N=C([C]1C(=[N])[O])[O];159.092:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;171.1144:[C]1[C][C]N=C([C]1C(=N[C][C])[O])[O];272.1716:[c]1[c][c]c2c([C][C]([C])N=C([C][C][C][C][N])[O])[c]nc2[c]1 299.163376912 CNP0381671 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H5N2O2+H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H7N2O2]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H10N]+H+;142.066:[C6H9N2O2]+H+;159.092:[C11H12N]+H+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA MZURRFOUDOALSB 125.15827201227492 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0381671 1.0
0.9870698164638386 InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22) 1773.0;1573.0;853.0;1530.0;796.0;348.0;348.0;448.0;1629.0;753.0;610.0;2344.0;448.0;653.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:[C]1([C])C([N]C(=N1)[O])=O;117.0693:[c]1[c][c]c([c][C][C])[c][c]1;128.0493:[C]1([C])C(N([C])C(=N1)[O])=O;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[C]([C])[C][C]1C([N]C(=N1)[O])=O;159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1;171.1144:[C]([C])([C])[C][C]1C(N([C])C(=N1)[O])=O;272.1716:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]([C])[C])[O])[c]nc2[c]1 299.163376912 CNP0354978 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H8]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H9N+H]+H+;142.066:[C6H8N2O2+H]+H+;159.092:[C10H10N2]+H+;170.0583:[C11H10NO-2H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA NHWFXGGAUMGJJR 123.5399525840874 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0354978 0.8957439262469509
0.9683949119124208 InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;896.0;1674.0;796.0;348.0;348.0;448.0;2077.0;753.0;2342.0;1061.0;1936.0;448.0;1061.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:C=1([C]N=C([C]N1)[O])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:c1([C][C](C(=[N])[O])[N])[c]n[c]c1[c];159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;171.1144:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];272.1716:[c]1[c][c]c2c([C][C](C(=N[C][C][C]([C])[C])[O])[N])[c]nc2[c]1 299.163376912 CNP0171392 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H8N+2H]+H+;142.066:[C10H9N-H]+;159.0328:[C8H7N3O-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA BZUNCDPEEKFTCX 121.20263380043777 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 15 16 515 515_CNP0171392 0.9571379871376936
0.9683949119124208 InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;896.0;1674.0;796.0;348.0;348.0;448.0;2077.0;753.0;2342.0;1061.0;1936.0;448.0;1061.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:C=1([C]N=C([C]N1)[O])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:c1([C][C](C(=[N])[O])[N])[c]n[c]c1[c];159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;171.1144:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];272.1716:[C]([C])[C]([C])[C](C(=N[C][C]c1[c]nc2[c][c][c][c]c12)[O])[N] 299.163376912 CNP0400604 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H8N+2H]+H+;142.066:[C10H9N-H]+;159.0328:[C8H7N3O-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA PGCNHGBQEYFZEX 121.20263380043777 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 15 16 515 515_CNP0400604 0.9571379871376936
0.8148141267020256 InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22) 1325.0;1674.0;696.0;896.0;960.0;348.0;348.0;448.0;1073.0;853.0;448.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0547:[C]([C]N=[C][O])N=[C][O];117.0693:[C]([C]N=[C][O])N=[C][O];128.0493:[C]([C]N=C([C])[O])N=[C][O];130.065:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;142.066:[c]1[c][c]c2[c]c([C])n([C])c2[c]1;170.0583:[c]1[c][c]c2[c]c(C(=N[C])[O])nc2[c]1;171.1144:[C]([C]N=C([C]=C([C])[C])[O])N=[C][O] 299.16337691200005 CNP0315986 C17H21N3O2 91.0547:[C7H5+H]+H+;103.0545:[C8H5+H]+H+;115.0547:[C4H6N2O2]+H+;117.0693:[C4H6N2O2+2H]+H+;128.0493:[C5H7N2O2]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;142.066:[C10H6N+H]+H+;170.0583:[C10H8N2O-2H]+;171.1144:[C8H13N2O2+H]+H+ UHFFFAOYSA CLPGDJVPQLMZTC 101.98072810921636 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;142.066_11.8;170.0583_11.2;171.1144_11.8 11 16 515 515_CNP0315986 0.6207845449731885
0.7401580440091345 InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22) 405.0;1713.0;1570.0;1730.0;1834.0;1322.0;917.0;917.0;1017.0;1001.0;1158.0;348.0;1017.0;653.0 2 88.0767:[C]([C])([C])N=[C][O];91.0547:[c]([c])[c][c]c([c])[C];103.0545:[c]([c])[c][c]c([c])[C][C];115.0547:[c]([C]N([C])[C][O])c=O;117.0693:[c]([c])c([c])[c]c([c])[C][C];128.0493:[c]([C]N([C])C(=[N])[O])c=O;130.065:[c]1[c][c]c([c])c2c1[C][C]n2;131.0683:[c]1[c][c]c([c])c2c1[C][C]n2;132.0804:[c]1[c][c]c([c])c2c1[C][C]n2;142.066:[c]1[c][c]c([c][c])c2c1[C][C]n2;159.092:[c]1[c][c]c([c][c][C])c2c1[C][C]n2;170.0583:[c]1[c][c]c2[c][c]c(n3[C][C]c1c23)=O;171.1144:[C]([C])([C])N=C(N([C])[C][c]c=O)[O];272.1716:[c]1[c][c]c([c][c][C]N([C])C(=N[C]([C])[C])[O])c2c1[C][C]n2 299.163376912 CNP0394608 C17H21N3O2 88.0767:[C4H8NO+H]+H+;91.0547:[C7H5+H]+H+;103.0545:[C8H7]+;115.0547:[C5H6NO2+2H]+H+;117.0693:[C9H8]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;142.066:[C10H8N]+;159.092:[C11H10N+2H]+H+;170.0583:[C11H8NO]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA SOTNBQVDVASHEG 92.63690180416862 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0394608 0.5908837138567176
0.7168922276432673 InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22) 2184.0;2122.0;1492.0;2122.0;796.0;696.0;796.0;1001.0;2077.0;1101.0;1013.0;696.0;1596.0 2 91.0547:[c]([c][c][c][c][C])[c];103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0547:C([C][N][C]([C])[C])(=O)[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:[c]([c])c1[c]c([C][C]C(=O)[O])[c]n1;159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;171.1144:[C]1[C][C]([C][C]N1[C])[N][C]C(=O)[O];272.1716:[c]1[c][c]c2c3[C][C]([C][O])[N]C([C])([C][C][N][C])c3nc2[c]1 299.163376912 CNP0365183 C17H21N3O2 91.0547:[C7H6]+H+;103.0545:[C8H4+2H]+H+;115.0547:[C5H7NO2+H]+H+;117.0693:[C9H6+2H]+H+;128.0493:[C9H7N-H]+;130.065:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;142.066:[C10H8N]+;159.0328:[C9H7NO2-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H7NO]+H+;171.1144:[C8H14N2O2]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA CKYCEPDDUKCISS 89.72499243086176 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0365183 0.6918547117281401
0.64256953209242 InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19) 853.0;1068.0;958.0;1144.0;908.0;1058.0;1158.0;1433.0;908.0;1466.0;448.0;1018.0 2 88.0767:[C]([C])[C]C(=[N])[O];103.0545:[C]([C][C][C][S])[C];115.0547:[C]1[C]S[C]([C])[C]1[N];117.0693:[C]([C][C][C]S[C])[C];128.0493:[C]12[C]S[C][C]1[N][C]=N2;130.065:[C]([C])[C]1[C]([C][C]S1)[N];131.0683:[C]([C])[C]1[C]([C][C]S1)[N];133.0786:[C]([C][C][C][S])[C][C][O];142.066:[C]12[C]S[C]([C])[C]1[N][C]=N2;159.092:[C][C][C][C]1[C]([C]([C]S1)[N])[N];170.0583:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O];272.1716:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C]C(=N[C][C]([C])[C])[O] 299.1667480400001 CNP0415805 C14H25N3O2S 88.0767:[C4H7NO+2H]+H+;103.0545:[C5H9S+H]+H+;115.0547:[C5H8NS]+H+;117.0693:[C6H11S+H]+H+;128.0493:[C5H5N2S+2H]+H+;130.065:[C6H10NS+H]+H+;131.0683:[C6H10NS+2H]+H+;133.0786:[C6H10OS+2H]+H+;142.066:[C6H7N2S+2H]+H+;159.092:[C7H12N2S+2H]+H+;170.0583:[C7H11N2OS-H]+;272.1716:[C13H24N3OS+H]+H+ UHFFFAOYSA ZIXOBRGRPKZULJ 80.42289228442331 88.0767_9.3;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;272.1716_9.8 12 16 515 515_CNP0415805 0.5527667325772128
0.626840251618471 InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21) 653.0;865.0;665.0;665.0;765.0;665.0;696.0;1061.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];128.0493:[c]1[c][c][c]c([c]1)[C][C]=N[C];130.065:[c]1[c][c][c]c([c]1)[C][C]=N[C];131.0683:[c]1[c][c][c]c([c]1)[C][C]=N[C];132.0804:[c]1[c][c][c]c([c]1)[C][C]=N[C];133.0786:C(#[C])[C]N=[C][C]1[C][C][C][N]1;159.092:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;171.1144:[C]1[C][C]N([C]1[C][O])[C]C(=N[C])[O] 299.163376912 CNP0241191 C17H21N3O2 91.0547:[C7H6]+H+;128.0493:[C9H8N-2H]+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C8H9N2]+;159.092:[C11H13N]+;171.1144:[C8H13N2O2+H]+H+ UHFFFAOYSA SKWJEVUUIMGAAL 78.45424272030745 91.0547_12.5;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;159.092_48.8;171.1144_11.8 8 16 515 515_CNP0241191 0.5947271866236189
0.6151529368919374 InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3 853.0;348.0;1625.0;1201.0;1201.0;1101.0;753.0;653.0;1158.0;1013.0;808.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c]c([C])[c][c]1;115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c]c([C])c([c]1)[C][N][C];131.0683:[c]1[c][c]c([C])c([c]1)[C][N][C];132.0804:[c]1[c][c]c([C])c([c]1)[C][N][C];133.0786:[c]1[c][c]c([C])c([c]1)[C][N][C];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c]c([C])c([c]1)[C][N][C][C][C];171.1144:[c]1[c][c]c([C])c([c]1)[C]N2[C][C][C][C]2;272.1716:[c]1[c][c]c([C])c([c]1)[C][N][C]([C][C][O])[c]nc([C]2[C][C]2)[n] 299.163376912 CNP0013060 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H10N-2H]+;131.0683:[C9H10N-H]+;132.0804:[C9H11N-H]+;133.0786:[C9H11N]+;142.066:[C6H7N2O2+2H]+H+;159.092:[C11H13N]+;171.1144:[C12H14N-H]+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA STYLBFWIEHCUIY 76.99147860467089 88.0767_9.3;91.0547_12.5;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 12 16 515 515_CNP0013060 0.5315846243858857
0.5817256679325773 InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2 1144.0;1326.0;1144.0;696.0;1325.0;1225.0;1225.0;1773.0;1772.0;1573.0;1772.0;1225.0;1731.0 2 88.0767:[C]([C][C][O])([C])[N];91.0547:[c]1[c][c][c]c([c]1)-[c];115.0547:[C]([C][O])([C][C][N])[C][O];117.0693:[C]([C][O])[C]([C][C][N])[O];128.0493:[c]1[c][c][c]c([c]1)-[c]n[c][c];130.065:[c]1[c][c][c]c([c]1)-[c]n[c][c];131.0683:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0804:[c]1[c][c][c]c([c]1)-[c]n[c][C];133.0786:[c]([c])[c]-c1n[c][c]c([C])n1;142.066:[c]1[c][c][c]c([c]1)-[c]nc([c])[C];159.092:[c]([c])c([c][c])-c1n[c][c]c([C])n1;171.1144:[c]([C][C]1[C]([C][O])[C]([C][C]1[N])[O])[n];272.1716:[c]1[c][c][c]c([c]1)-[c]nc([c][c])[C][C]2[C]([C][O])[C]([C][C]2)[O] 299.163376912 CNP0005913 C17H21N3O2 88.0767:[C4H8NO+H]+H+;91.0547:[C7H5+H]+H+;115.0547:[C5H10NO2-H]+;117.0693:[C5H11NO2]+;128.0493:[C9H7N-H]+;130.065:[C9H7N]+H+;131.0683:[C8H6N2]+H+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H6N2+2H]+H+;142.066:[C10H8N]+;159.092:[C10H8N2+2H]+H+;171.1144:[C8H14N2O2]+H+;272.1716:[C17H19NO2+2H]+H+ UHFFFAOYSA KXQTXGUCVJUILH 72.80777938362782 88.0767_9.3;91.0547_12.5;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0005913 0.5226833996496081
0.5793000180723827 InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3 853.0;348.0;1226.0;1625.0;1201.0;1704.0;1220.0;1904.0;1320.0;1158.0;2203.0;1101.0;2116.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c][c][c]c1[C];103.0545:[c]1[c][c]c([c]c1[C])-[c];115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c]c([c]c1[C])-[c]n[c];131.0683:[c]1[c][c]c([c]c1[C])-c([n])[n];132.0804:[c]1[c][c]c([c]c1[C])-[c]n[c];133.0786:[c]1[c][c]c([c]c1[C])-c([n])[n];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c]c([c]c1[C])-c(n[c][C])[n];170.0583:[c]1[c][c]c([c][c]1)-c2nc([C][C])on2;171.1144:[C]([C])[C]N1[C][C]([C][C]1c([n])o)[O];272.1716:[c]1[c][c]c([c]c1[C])-c(n[c][C]([C][C][O])[N][C][C]2[C][C]2)[n] 299.163376912 CNP0384517 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;103.0545:[C8H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H7N]+H+;131.0683:[C8H7N2]+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H7N2+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C10H8N2+2H]+H+;170.0583:[C10H7N2O-H]+;171.1144:[C8H12N2O2+2H]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA AOXDUVDIPPZGGB 72.50418923861906 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0384517 0.5230740911834226
0.5490610744155989 InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2 853.0;348.0;1226.0;1625.0;1201.0;1704.0;1220.0;1904.0;1320.0;1158.0;2203.0;2116.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][c];115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c][c]c([c]1)[C][c]n[c];131.0683:[c]1[c][c][c]c([c]1)[C]c([n])[n];132.0804:[c]1[c][c][c]c([c]1)[C][c]n[c];133.0786:[c]1[c][c][c]c([c]1)[C]c([n])[n];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c][c]c([c]1)[C]c(n[c][C])[n];171.1144:[C]([C])[C]N1[C][C]([C][C]1c([n])o)[O];272.1716:[c]1[c][c][c]c([c]1)[C]c(n[c][C]([C][C][O])[N][C][C]2[C][C]2)[n] 299.163376912 CNP0013068 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;103.0545:[C8H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H7N]+H+;131.0683:[C8H7N2]+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H7N2+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C10H8N2+2H]+H+;171.1144:[C8H12N2O2+2H]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA GODIIWOWXJFXCM 68.71953530305946 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0013068 0.5094937366445274
0.5320444475170264 InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3 1148.0;1496.0;1396.0;1396.0;1496.0;1700.0;1091.0;2252.0;2099.0;1226.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];130.065:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0683:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0804:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0786:[c]1[c][c][c]c([c]1)[C][N][C][C];142.066:[C]1[C][C]([C]N1[C]=O)c([n])o;159.092:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;170.0583:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O;171.1144:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)[c];272.1716:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]2)[c]o[c]C([C])([C])[C])=O 299.163376912 CNP0013990 C17H21N3O2 91.0547:[C7H5+H]+H+;130.065:[C9H9N-H]+;131.0683:[C9H9N]+;132.0804:[C9H9N]+H+;133.0786:[C9H9N+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C11H12N]+H+;170.0583:[C11H10NO-2H]+;171.1144:[C12H12N]+H+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA DNRGCZBFZXSYOM 66.58976368495652 91.0547_12.5;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 10 16 515 515_CNP0013990 0.5039548970676704
0.3978468074777127 InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3 2077.0;2650.0;2550.0;2450.0;1918.0;2246.0;2550.0;1226.0 2 117.0693:[C]1[C][C][C]([C]1)[C][c][c][c];130.065:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;131.0683:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;132.0804:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;133.0786:[C]1[C][C][C]([C]1)n([c][C])[c][n];159.092:[C]1[C][C]C2([C]1)[C][c]c([c])-c([n])n2;171.1144:[C]1[C][C]C2([C]1)[C][c]c([c])-[c]n2[c][C];272.1716:[C]1[C][C]C2([C]1)[C]c3[c]c(c([c]c3-[c]n2[c][C])O[C])O[C] 299.163376912 CNP0239663 C17H21N3O2 117.0693:[C9H11-2H]+;130.065:[C9H10N-2H]+;131.0683:[C9H10N-H]+;132.0804:[C9H10N]+;133.0786:[C8H11N2-2H]+;159.092:[C10H11N2]+;171.1144:[C12H14N-H]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA XMFJHANHXYIDSH 49.79381894951074 117.0693_13.7;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 8 16 515 515_CNP0239663 0.45167876733750245
0.3315244845118693 InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21) 1967.0;1784.0;1684.0;1058.0;1101.0;1101.0;1013.0;653.0 2 131.0683:[C]1[C][C]n2c1n[c]c([c])[c]2;132.0804:[C]([C][C]([C])[C])N=[C]c([c])[c];133.0786:[C]([C][C]([C])[C])N=[C]c([c])[c];159.0328:[c]1[c]c([c][c]c1c=O)C(=N[C])[O];159.092:[C]1[C][C]nc1nc2[c][c][c][c][c]2;170.0583:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O;171.1144:[c]1[c]c([c][c][c]1)[C]=N[C][C][C]([C])[C];272.1716:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C(=N[C][C][C]([C])[C])[O] 299.163376912 CNP0278786 C17H21N3O2 131.0683:[C8H7N2]+;132.0804:[C9H12N-2H]+;133.0786:[C9H12N-H]+;159.0328:[C9H6NO2-H]+;159.092:[C10H9N2+H]+H+;170.0583:[C10H7N2O-H]+;171.1144:[C12H13N]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA TXNBTGHMCGVSOW 41.49303161126576 131.0683_95.3;132.0804_27.9;133.0786_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 8 16 515 515_CNP0278786 0.45416292684999915
0.2217560008392716 InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21) 448.0;1977.0;1113.0;1421.0;1070.0;653.0 2 88.0767:[C]([C])([C])N=[C][O];133.0786:[C]1[C][C][C]nc([C]1)n[c][c];142.066:[c]1[c]c([c][c][c]1)[C]=N[C]([C])[C];159.092:[c]1[c]c([c]c([c]1)[n])[C]=N[C]([C])[C];170.0583:[c]1[c]c([c][c]c1c=O)[C]=N[C]([C])[C];272.1716:[C]1[C][C][C]nc([C]1)nc2[c]c([c][c][c]2)C(=N[C]([C])[C])[O] 299.163376912 CNP0396818 C17H21N3O2 88.0767:[C4H8NO+H]+H+;133.0786:[C8H10N2-H]+;142.066:[C10H9N-H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA BAWCZXFRVHYHFL 27.754597873395824 88.0767_9.3;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;272.1716_9.8 6 16 515 515_CNP0396818 0.41073264609095844
0.2130026626702757 InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3 2020.0;753.0;1392.0;696.0 2 131.0683:[c]([c])n1[C][C]N([C]c1[c])[C];133.0786:[c]1[c][c]n2[C][C][N][C]([C])c12;159.092:[c]1[c][c]n2[C][C]N([C]c12)C([C])=[C];272.1716:[c]1[c][c]n2[C][C]N3[C]([C]C([C]=C3[C]C([C])([C])[C])=N[O])c12 299.163376912 CNP0288628 C17H21N3O2 131.0683:[C8H8N2-H]+;133.0786:[C8H10N2-H]+;159.092:[C10H10N2]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA COZDFPUSXSCNHJ 26.659045193825207 131.0683_95.3;133.0786_11.8;159.092_48.8;272.1716_9.8 4 16 515 515_CNP0288628 0.4050064284658558
0.2075747514462899 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1 1532.0;1168.0;1091.0;1056.0;808.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;103.0545:[c]1[c]c([c][c])[c][c][c]1;159.0328:[c]1[c]c2[c][c][c]oc2[c]c1O[C];159.092:[c]1[c][c][c][c]c1O[C][C]=C([C])[C];272.1716:[C]([C][C]C([C])=[C][C]Oc1[c][c]c([c][c])c([c]1)o)=C([C])[C] 299.16417101609 CNP0092476 C19H23O3+ 91.0547:[C7H4+2H]+H+;103.0545:[C8H5+H]+H+;159.0328:[C10H6O2]+H+;159.092:[C11H11O]+;272.1716:[C18H22O2+H]+H+ UHFFFAOYSA RSDDHGSKLOSQFK 25.97969720439511 91.0547_12.5;103.0545_55.8;159.0328_11.2;159.092_48.8;272.1716_9.8 5 16 515 515_CNP0092476 0.37556303556333187
0.2006511478021199 InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3 2035.0;1158.0;753.0;653.0;1596.0 2 128.0493:c([C])([c][C]C([N])=O)o[n];131.0683:[c]1[c][c]n[c]c1[C]([C][C])[N];132.0804:[C][C][C][C]c1[c][c][c]n[c]1;133.0786:[C][C][C][C]c1[c][c][c]n[c]1;272.1716:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C]c2c([C])noc2[C] 299.163376912 CNP0406868 C17H21N3O2 128.0493:[C5H5N2O2+2H]+H+;131.0683:[C8H9N2-2H]+;132.0804:[C9H11N-H]+;133.0786:[C9H11N]+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA SDKFSZXPJAJNKJ 25.113150936192916 128.0493_14.9;131.0683_95.3;132.0804_27.9;133.0786_11.8;272.1716_9.8 5 16 515 515_CNP0406868 0.41611858804470253
0.197152600387415 InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2 1506.0;1456.0;1934.0;2339.0;2252.0;1226.0 2 88.0767:[C]([C][C][N])O[C];91.0547:[c]1[c][c][c]c([c]1)-[c];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];159.092:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C];171.1144:[C]1[C][C]([C][C]O1)N([C])[C][C][c]o;272.1716:[c]1[c][c][c]c([c]1)-[c]o[c][C]2[C][C]N([C]2)[C]3[C][C]O[C][C]3 299.163376912 CNP0414364 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H5+H]+H+;131.0683:[C8H5N2+H]+H+;159.092:[C10H8N2+2H]+H+;171.1144:[C9H14NO2+2H]+H+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA BJGULRSKORFTAA 24.67527878721544 88.0767_9.3;91.0547_12.5;131.0683_95.3;159.092_48.8;171.1144_11.8;272.1716_9.8 6 16 515 515_CNP0414364 0.39181569602854943
0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c]c([c][c]c1O[C])-[c]o[c][n];170.0583:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;272.1716:[C]1[C][C][C]1N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)O[C] 299.163376912 CNP0055215 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA WVXCRXZSHLMJJY 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0055215 0.36341837829013846
0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c]c([c][c]c1O[C])-[c]o[c][n];170.0583:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;272.1716:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)O[C] 299.163376912 CNP0205468 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA JMGGZOCBRQMWTE 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0205468 0.36324434777208175
0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c][c]c(c([c]1)O[C])-c([n])o[c];170.0583:[c]1[c][c]c([c][c]1)-c2nnc([C][C])o2;272.1716:[c]1[c][c]c(c([c]1)O[C])-[c]o[c][C]2[C][C]N([C][C]3[C][C]3)[C]2 299.163376912 CNP0373584 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA AWLLMKSYEPEULS 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0373584 0.3631588659991578
0.1156880497067345 InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21) 1058.0;653.0 2 170.0583:[c]1[c][c]c([c][c]1)[N]C2=[C][C][N]C2=O;272.1716:[C]([C])[C][C][C][C][N][C]C1=[C][N]c2[c][c][c][c]c2N=C1[O] 299.163376912 CNP0167188 C17H21N3O2 170.0583:[C10H7N2O-H]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA RYPGVCWQYDQMOW 14.479316393765064 170.0583_11.2;272.1716_9.8 2 16 515 515_CNP0167188 0.36414999986405294
0.0598135927306281 InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 1375.0 2 272.1716:C(#[C])[C]N([C])[C][C]1[C][N][C]([C][C]1[C])[C][N]S([C])=O 299.16674804 CNP0012167 C14H25N3O2S 272.1716:[C13H23N3OS+2H]+H+ UHFFFAOYSA SKRPBSTWXBATNS 7.486165909011383 272.1716_9.8 1 16 515 515_CNP0012167 0.3245949300594267
1.0 InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13) 696.0;796.0;523.0;511.0;511.0;511.0;611.0;708.0;769.0;360.0;348.0;348.0;360.0 2 151.0368:[C]([C]O[C]O[C])OS[C];154.0658:C([C][C][N]N=[N])(=[C])C(=O)O[C];216.0797:C=1([C][C]([C]([C][C]1)OS[C])[N])C(=O)O[C];217.0892:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0739:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0955:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.1006:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];227.0873:C=1([C][C]([C]([C]([C]1)O[C])[O])[N]N=[N])C(=O)O[C];229.0757:C=1([C][C]([C]([C][C]1)OS[C])[N][N])C(=O)O[C];245.0833:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];246.0919:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];247.0956:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];274.0861:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])C(=O)O[C] 305.10454170800006 CNP0153096 C11H19N3O5S 151.0368:[C5H10O3S]+H+;154.0658:[C6H9N3O2-H]+;216.0797:[C9H13NO3S]+H+;217.0892:[C9H15NO3S]+;218.0739:[C9H15NO3S]+H+;218.0955:[C9H15NO3S]+H+;219.1006:[C9H15NO3S+H]+H+;227.0873:[C9H13N3O4]+;229.0757:[C9H13N2O3S]+;245.0833:[C9H14N3O3S]+H+;246.0919:[C9H16N3O3S]+;247.0956:[C9H16N3O3S]+H+;274.0861:[C10H15N3O4S]+H+ UHFFFAOYSA PPVQDNRCMRAFGT 644.7678336103884 151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0153096 1.0
0.9116724239688988 InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20) 1291.0;1478.0;448.0;765.0;865.0;613.0;1309.0;1409.0;2385.0;653.0;448.0;348.0;348.0;360.0 2 117.0694:C([C])(=N[C][C]O[C])[O];151.0368:[C]([C][C]=N[C]C(=O)O[C])[C][O];191.0883:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];216.0797:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];217.0892:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];218.0739:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];218.0955:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];219.1006:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];227.0873:[c]([c])N=C([C]([C]C(=N[C]C(=O)O[C])[O])[N])[O];229.0757:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])N=[C][O];245.0833:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];246.0919:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.0956:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];274.0861:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O] 305.10117058000003 CNP0274251 C14H15N3O5 117.0694:[C5H8NO2+2H]+H+;151.0368:[C7H7NO3-2H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H10N2O3]+;218.0955:[C11H11N3O2]+H+;219.1006:[C11H11N3O2+H]+H+;227.0873:[C9H10N3O4+2H]+H+;229.0757:[C8H11N3O5]+;245.0833:[C12H12N3O3-H]+;246.0919:[C12H12N3O3]+;247.0956:[C12H12N3O3]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA UZJOAKDVICYXFI 587.8170537647584 117.0694_90.5;151.0368_68.7;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0274251 0.9618527236697101
0.8896317081329334 InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21) 810.0;1772.0;1101.0;405.0;1158.0;1058.0;1266.0;958.0;958.0;1977.0;665.0;405.0;305.0;305.0;1013.0 2 117.0694:C([C]N=C([C])[O])(=[N])[O];136.0753:[c]([c])c1c([c])[C]N([C])C1=O;154.0658:C([C]N=C([C][N][C])[O])(=N[C])[O];191.0883:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;216.0797:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;217.0892:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;218.0739:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;218.0955:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;219.1006:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;227.0873:[c]([C][N][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])[c];229.0757:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;245.0833:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;246.0919:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;247.0956:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;274.0861:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O 305.10117058000003 CNP0395630 C14H15N3O5 117.0694:[C4H6N2O2+2H]+H+;136.0753:[C8H7NO+2H]+H+;154.0658:[C6H9N3O2-H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H12N3O2-2H]+;217.0892:[C11H12N3O2-H]+;218.0739:[C11H10N2O3]+;218.0955:[C11H12N3O2]+;219.1006:[C11H12N3O2]+H+;227.0873:[C9H11N3O4+H]+H+;229.0757:[C12H10N3O2]+H+;245.0833:[C12H12N3O3-H]+;246.0919:[C12H12N3O3]+;247.0956:[C12H12N3O3]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA TVDGNRPJIXOMHW 573.6059091639808 117.0694_90.5;136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 15 16 523 523_CNP0395630 0.9516424937911181
0.7888619357098241 InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20) 348.0;1529.0;796.0;896.0;305.0;1556.0;1784.0;2544.0;448.0;696.0;708.0;808.0;360.0 2 117.0694:[C]([C])N=C([C]O[C])[O];151.0368:[C]([C])c1c(c(-[c])no1)C(=O)[O];216.0797:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;217.0892:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;218.0739:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)C(=O)[O];218.0955:[c]1[c][c]n[c]c1-c2c(c([C]([C])[N])on2)[C][O];219.1006:[c]1[c][c]n[c]c1-[c]no[c][C]([C])N=C([C])[O];227.0873:[C]([C])(c(c([c]-[c])C(=O)[O])o)N=C([C]O[C])[O];229.0757:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];245.0833:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;246.0919:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;247.0956:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;274.0861:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O] 305.10117058000003 CNP0015431 C14H15N3O5 117.0694:[C5H10NO2]+H+;151.0368:[C7H5NO3]+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H9N3O2+2H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C10H11NO5+H]+H+;229.0757:[C9H11N2O5+H]+H+;245.0833:[C12H10N3O3]+H+;246.0919:[C12H11N3O3]+H+;247.0956:[C12H11N3O3+H]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA BLQFOFIPERVOIC 508.6328013053208 117.0694_90.5;151.0368_68.7;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0015431 0.9246107396982515
0.7773172399686668 InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21) 1291.0;1158.0;448.0;765.0;865.0;613.0;958.0;1058.0;1977.0;653.0;696.0;796.0;896.0;808.0 2 117.0694:[C]([C])([C][O])N=C([C])[O];154.0658:[C]([C]C(=N[C][C])[O])nc([n])[O];191.0883:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];216.0797:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];217.0892:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];218.0739:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];218.0955:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;219.1006:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;227.0873:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc(n[c][c])[O];229.0757:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c=O)c([n])[O];245.0833:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];246.0919:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];247.0956:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];274.0861:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O] 305.10117058000003 CNP0121191 C14H15N3O5 117.0694:[C5H8NO2+2H]+H+;154.0658:[C6H10N3O2-2H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H10N2O3]+;218.0955:[C12H13N2O2]+H+;219.1006:[C12H13N2O2+H]+H+;227.0873:[C9H11N3O4+H]+H+;229.0757:[C8H11N3O5]+;245.0833:[C12H10N3O3]+H+;246.0919:[C12H10N3O3+H]+H+;247.0956:[C12H10N3O3+2H]+H+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA VQRQBKYESYFJRF 501.1891528426037 117.0694_90.5;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0121191 0.90205455698913
0.7654316034683636 InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1 1324.0;1224.0;1068.0;808.0;708.0;708.0;708.0;796.0;448.0;348.0;708.0 2 151.0368:[C]1[C][C](c([c])c(C1=O)[c][O])[O];154.0658:[C]1([C])[c][c][C][C]([C]C(=O)[O-])O1;216.0797:[C]1[C][C]c2[c]c([C])c([C]([C])[O])c(c2C1=O)[O];217.0892:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];218.0955:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];219.1006:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];229.0757:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];245.0833:[C]1[C][C](c2[c]c3[C][C]([C])O[C]c3c(c2C1=O)[O])[O];246.0919:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];247.0956:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];274.0861:[C]1[C][C](c2[c]c3[C][C]([C][C]=O)O[C]c3c(c2C1=O)[O])[O] 305.10306184391004 CNP0067669 C16H17O6- 151.0368:[C8H8O3-H]+;154.0658:[C8H9O3]+H+;216.0797:[C13H12O3]+;217.0892:[C13H14O3-H]+;218.0955:[C13H14O3]+;219.1006:[C13H14O3]+H+;229.0757:[C14H13O3]+;245.0833:[C14H14O4-H]+;246.0919:[C14H15O4-H]+;247.0956:[C14H15O4]+;274.0861:[C15H14O5]+ UHFFFAOYSA WGMNUJNCGZFZPD 493.5256767452226 151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0955_146.7;219.1006_128.0;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0067669 0.9024258715477732
0.7584872780888169 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 1466.0;1113.0;1058.0;765.0;865.0;958.0;1055.0;1155.0;1784.0;1417.0;653.0;753.0;610.0;808.0 2 136.0753:[c]1[c][c][c][c]c1[C][N][C][O];154.0658:[C]([C])OC([C]=C([C])N=[C][N])=O;191.0883:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;216.0797:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0892:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0739:[c]1[c][c]c([c]c1[C][C]=C([C])N=[C][O])N(=O)=O;218.0955:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;219.1006:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;227.0873:[C]([C])OC(C1=C([C])N=[C][N][C]1c([c][c][c])[c])=O;229.0757:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N=O)=O;245.0833:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0919:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0956:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;274.0861:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O 305.10117058 CNP0031361 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;154.0658:[C7H8N2O2+H]+H+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C12H10N2O2+H]+H+;217.0892:[C12H10N2O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H10N3O2+H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C13H13NO3-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H13NO4]+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA PPBNQKLDXXHPMH 489.0481991143667 136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0031361 0.8948589146485783
0.7584872780888169 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 1466.0;1113.0;1058.0;765.0;865.0;958.0;1055.0;1155.0;1784.0;1417.0;653.0;753.0;610.0;808.0 2 136.0753:[c]1[c][c]c([c][c]1)[C][N][C][O];154.0658:[C]([C])OC([C]=C([C])N=[C][N])=O;191.0883:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];216.0797:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0892:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0739:[c]1[c][c]c(c([c]1)N(=O)=O)[C][C]=C([C])N=[C][O];218.0955:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];219.1006:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];227.0873:[C]([C])OC(C1=C([C])N=[C][N][C]1[c][c][c][c][c])=O;229.0757:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N=O)=O;245.0833:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0919:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0956:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;274.0861:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C] 305.10117058 CNP0124145 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;154.0658:[C7H8N2O2+H]+H+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C12H10N2O2+H]+H+;217.0892:[C12H10N2O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H10N3O2+H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C13H13NO3-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H13NO4]+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA IXWFTGMONIZBQL 489.0481991143667 136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0124145 0.8941635769090168
0.6878774638050051 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 1338.0;1072.0;1572.0;1584.0;1324.0;1529.0;1224.0;1224.0;1784.0;2031.0;653.0;753.0;853.0;808.0 2 136.0753:[C]([C])N([C][C])C(C(=[C])[C])=O;151.0368:c1([C])[c]c(c([c][c]1)[O])N(=O)=O;191.0883:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;216.0797:[C]([C])N([C][C])C(C(=[C][c][c][c][c][O])C#N)=O;217.0892:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;218.0739:[C]([C])[N]C(C(=[C]c([c])[c]c([c][O])[O])C#N)=O;218.0955:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;219.1006:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;227.0873:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;229.0757:[C]([C])N([C][C])C(C(=[C]c([c][c]N=O)[c])C#N)=O;245.0833:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;246.0919:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;247.0956:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;274.0861:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O 305.10117058000003 CNP0021786 C14H15N3O5 136.0753:[C8H11NO-H]+;151.0368:[C7H3NO3+H]+H+;191.0883:[C10H10N2O2]+H+;216.0797:[C12H12N2O2]+;217.0892:[C12H14N2O2-H]+;218.0739:[C11H10N2O3]+;218.0955:[C12H14N2O2]+;219.1006:[C12H14N2O2]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C12H13N3O2-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H12N2O3+2H]+H+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA JRURYQJSLYLRLN 443.5212621269615 136.0753_70.2;151.0368_68.7;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0021786 0.8541690572973476
0.6798338205642058 InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19) 1466.0;448.0;348.0;1324.0;1584.0;1324.0;958.0;1224.0;1224.0;1784.0;958.0;958.0;1058.0;1013.0 2 136.0753:[c]1[c]c([C][C][N])[c][c]c1[O];151.0368:[c]1[c]c([C])[c]c(c1[O])N(=O)=O;154.0658:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];191.0883:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];216.0797:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c][c])C2=O)[O];217.0892:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];218.0739:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];218.0955:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];219.1006:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];227.0873:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c][c])[c])C2=O)[O];245.0833:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];246.0919:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];247.0956:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];274.0861:[C]([C])[C]1C(=N[C]([C]c2[c][c][c]c([c]2)N(=O)=O)C([N]1)=O)[O] 305.10117058 CNP0088407 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;151.0368:[C7H6NO3-H]+;154.0658:[C7H9N2O2]+H+;191.0883:[C10H12N2O2-H]+;216.0797:[C12H12N2O2]+;217.0892:[C12H14N2O2-H]+;218.0739:[C11H9N2O3]+H+;218.0955:[C12H14N2O2]+;219.1006:[C12H14N2O2]+H+;227.0873:[C13H13N2O2-2H]+;245.0833:[C13H13N2O3]+;246.0919:[C13H13N2O3]+H+;247.0956:[C13H13N2O3+H]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA ITINUQXUQFAVER 438.3349797002565 136.0753_70.2;151.0368_68.7;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0088407 0.8499838502443939
0.6696983416015688 InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3 2649.0;808.0;808.0;1225.0;1325.0;2145.0;2044.0;2144.0;2648.0;1080.0;1080.0;1180.0;1280.0;360.0 2 136.0753:[c]([c])c(c([c])c([c])O[C])[n];151.0368:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;154.0658:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;216.0797:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];217.0892:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];218.0739:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c([c][c]O[C])[n];218.0955:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];219.1006:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];227.0873:[c]([c])[c]nc([C]=[C]c1[c][c]c2c([c]1)O[C]O2)[c];229.0757:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;245.0833:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];246.0919:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];247.0956:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];274.0861:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2 305.10519334 CNP0211009 C19H15NO3 136.0753:[C8H7NO+2H]+H+;151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;216.0797:[C13H11O3]+H+;217.0892:[C13H11O3+H]+H+;218.0739:[C12H9NO3+2H]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;227.0873:[C14H10NO2+2H]+H+;229.0757:[C17H10N]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA CSEYCWDCFXVBDU 431.7999488869134 136.0753_70.2;151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0211009 0.947336054111658
0.6648293137737155 InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3 2548.0;1572.0;1324.0;1596.0;1091.0;1091.0;958.0;1191.0;1291.0;2020.0;1224.0;1103.0;1203.0;1303.0;1091.0 2 117.0694:[c]([c][c][c][c][c][c][c])[c];151.0368:c1([c])[c]C([C](C(=O)O[C])[N]1)=O;154.0658:[c]1[c][c]c2[c]c([c][c])[c][c]c2[c]1;191.0883:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];216.0797:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;217.0892:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;218.0739:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)C([C])=O;218.0955:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;219.1006:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;227.0873:[C]([C])OC([C][N]c1[c][c]c2[c][c][c][c]c2[c]1)=O;229.0757:[C]([C])OC([C]1C(c2c([c])c([c][c]c2[N]1)[c])=O)=O;245.0833:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;246.0919:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;247.0956:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;274.0861:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4 305.10519334 CNP0422609 C19H15NO3 117.0694:[C9H7+H]+H+;151.0368:[C7H5NO3]+;154.0658:[C12H8+H]+H+;191.0883:[C15H8+2H]+H+;216.0797:[C16H10N]+;217.0892:[C16H10N]+H+;218.0739:[C16H9O]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H12NO2]+ UHFFFAOYSA QADWJJDYZKEKTF 428.6605563625597 117.0694_90.5;151.0368_68.7;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 15 16 523 523_CNP0422609 0.847469393570837
0.6505042294023854 InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3 1672.0;1903.0;1256.0;1156.0;1072.0;1056.0;1056.0;2032.0;708.0;1156.0;1056.0;1056.0;1068.0 2 136.0753:[c]([c])c([c]C([C])=O)N=[C][C];154.0658:[c]1[c][c]c([C][C])c([c]1)N=C([C])[c];216.0797:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;217.0892:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;218.0739:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c(=O)o;218.0955:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;219.1006:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;227.0873:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c][c][c][c]o;229.0757:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c(=O)o;245.0833:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;246.0919:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;247.0956:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;274.0861:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O 305.10519334 CNP0043205 C19H15NO3 136.0753:[C8H8NO+H]+H+;154.0658:[C11H10N-2H]+;216.0797:[C16H12N-2H]+;217.0892:[C16H12N-H]+;218.0739:[C12H10NO3+H]+H+;218.0955:[C16H12N]+;219.1006:[C16H12N]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H12NO-H]+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H12NO2]+ UHFFFAOYSA JKYDDZCCPXCBML 419.4242027461712 136.0753_70.2;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0043205 0.8345874392415356
0.6369185396853051 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 2184.0;1573.0;1025.0;1025.0;1324.0;1125.0;1225.0;1224.0;1068.0;1025.0;1025.0;820.0 2 136.0753:[C]([C])N(C([C])=O)[c][c][c][c];191.0883:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;216.0797:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0892:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0739:[C]1[C]c2[c]c3c([c]c2[c]N1C([C])=O)O[C]O3;218.0955:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.1006:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;229.0757:[C]1[C]c2[c]c3c([c]c2c([c])N1C([C])=O)O[C]O3;245.0833:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;246.0919:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];247.0956:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0861:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O] 305.10519334 CNP0291345 C19H15NO3 136.0753:[C8H9NO]+H+;191.0883:[C15H8+2H]+H+;216.0797:[C16H10N]+;217.0892:[C16H10N]+H+;218.0739:[C12H10NO3+H]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA FNUSCCFSHRMQQM 410.6645870191864 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0291345 0.8652431048989585
0.5905065060285395 InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2 2184.0;2296.0;1373.0;1473.0;2089.0;1573.0;1944.0;2296.0;1224.0;1373.0;1373.0;1473.0;765.0 2 136.0753:[C]([C])N1[C]O[C]c([c][c])[c]1;191.0883:[C]1[C]c([c][c]O[C])[c]c2[c][C]O[C]N12;216.0797:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;217.0892:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;218.0739:[C]1[C]c2[c]c3c([c]c2c([c][C][O])[N]1)O[C]O3;218.0955:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;219.1006:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];227.0873:[c]([c])[c]c1c2c([C][C]N([C])[c]2)[c]c3c1O[C]O3;229.0757:[C]1[C]c2[c]c3c([c]c2c4[c][C]O[C]N14)O[C]O3;245.0833:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;246.0919:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;247.0956:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;274.0861:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5 305.10519334 CNP0290825 C19H15NO3 136.0753:[C8H9NO]+H+;191.0883:[C11H11NO2+H]+H+;216.0797:[C16H9N]+H+;217.0892:[C16H9N+H]+H+;218.0739:[C12H9NO3+2H]+H+;218.0955:[C16H9N+2H]+H+;219.1006:[C16H13N]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H11NO]+;246.0919:[C17H11NO]+H+;247.0956:[C17H11NO+H]+H+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA JZAGSFNUXMIAPB 380.7396006248612 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0290825 0.8361759184750929
0.583086703322591 InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3 2570.0;696.0;1634.0;1534.0;1533.0;1325.0;1225.0;1646.0;1594.0;1584.0;1584.0;1684.0;808.0 2 136.0753:[c]([C])nc([C]C([c][c])=O)[c];151.0368:c1([C])[c]c([C]=O)c([c]c1[O])[O];216.0797:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];217.0892:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0739:[c]([C])n[c][C]C(c1[c]c([C])c([c]c1[O])[O])=O;218.0955:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];219.1006:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];227.0873:[C]([C])[C][C]c1[c]c(C([C]c([c])[n])=O)c([c][c]1)[O];229.0757:[c]([C])nc([C]C(c1[c]c([C])c([c]c1[O])[O])=O)[c];245.0833:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];246.0919:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];247.0956:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];274.0861:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 305.108564468 CNP0372731 C16H19NO3S 136.0753:[C8H7NO+2H]+H+;151.0368:[C8H6O3]+H+;216.0797:[C13H13O3-H]+;217.0892:[C13H13O3]+;218.0739:[C12H11NO3]+H+;218.0955:[C13H15O3-H]+;219.1006:[C13H15O3]+;227.0873:[C14H14NO2-H]+;229.0757:[C13H12NO3-H]+;245.0833:[C14H15NOS]+;246.0919:[C14H15NOS]+H+;247.0956:[C14H15NOS+H]+H+;274.0861:[C15H14NO2S+H]+H+ UHFFFAOYSA ZUBFDQVPEIEKJL 375.9555505083303 136.0753_70.2;151.0368_68.7;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0372731 0.8106855420371987
0.5170491143812795 InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2 2141.0;1596.0;1453.0;1977.0;1977.0;696.0;1091.0;1001.0;1001.0;348.0 2 136.0753:[c][c][c][c]-[c]n[C][C][C][O];191.0883:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;218.0739:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c]c3c=O)[c]2;219.1006:[c]1[c][c]c(c([c]1)c(n[C][C][C][O])=O)[c][C]=O;227.0873:[c]1[c][c]c-2c([c]1)C(c([c][c])c2n[C][C][C][O])=O;229.0757:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C][O])c=O)=O;245.0833:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0919:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0956:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;274.0861:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0227627 C19H15NO3 136.0753:[C8H10NO]+;191.0883:[C15H8+2H]+H+;218.0739:[C16H8O+H]+H+;219.1006:[C12H11NO3+H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA AEVCRSQXDKOUMY 333.3766373497876 136.0753_70.2;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0227627 0.8992052450424114
0.5080640436197666 InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3 2038.0;708.0;808.0;2549.0;2649.0;2020.0;1225.0;1056.0;1056.0;1156.0;360.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:[c]1[c]c([c]c(c1[C]=O)[O])O[C];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];219.1006:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];227.0873:[c]1[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)O[C];229.0757:[c]1[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)O[C];245.0833:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0393837 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H11NO]+;246.0919:[C17H11NO]+H+;247.0956:[C17H11NO+H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA CINQREOLZXOVRU 327.5833527400508 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0393837 0.8227380293171288
0.5065446243377213 InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22) 348.0;1629.0;1156.0;1320.0;1508.0;2132.0;2032.0;348.0;1156.0;1056.0;1056.0;808.0 2 117.0694:[c]1[c][c][c]c([c]1)[C]=[C][C];136.0753:[c]([c])c([c])[C]=C([C])C(=[N])[O];151.0368:C([C])(=[C])C(=N[c][c]c(=O)o)[O];154.0658:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];218.0739:[c]1[c][c]c([c]N=C(C([C])=[C])[O])c([c]1)oc=O;219.1006:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];227.0873:[c]1[c][c]c(c([c])N=C(C([C])=[C][c][c])[O])c([c]1)o;229.0757:[c]1[c][c]c2c([c]c(=O)oc2[c]1)N=C(C([C])=[C])[O];245.0833:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];246.0919:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];247.0956:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];274.0861:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23 305.10519334 CNP0204197 C19H15NO3 117.0694:[C9H9]+;136.0753:[C8H8NO+H]+H+;151.0368:[C7H6NO3-H]+;154.0658:[C11H8N]+;218.0739:[C12H9NO3+2H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H10NO3]+H+;245.0833:[C17H12NO-H]+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA RFMCTOVKIPJYIV 326.6036800612206 117.0694_90.5;136.0753_70.2;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0204197 0.758877195906541
0.4542403026581176 InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3 2141.0;1596.0;1453.0;1977.0;1977.0;696.0;1091.0;1191.0;1291.0;808.0 2 136.0753:[c][c][c][c]-[c]n[C][C]([C])[O];191.0883:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;218.0739:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c]c3c=O)[c]2;219.1006:[c]1[c][c]c(c([c]1)c(n[C][C]([C])[O])=O)[c][C]=O;227.0873:[c]1[c][c]c-2c([c]1)C(c([c][c])c2n[C][C]([C])[O])=O;229.0757:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C]([C])[O])c=O)=O;245.0833:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0919:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;247.0956:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;274.0861:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0364154 C19H15NO3 136.0753:[C8H10NO]+;191.0883:[C15H8+2H]+H+;218.0739:[C16H8O+H]+H+;219.1006:[C12H11NO3+H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA IDNWAODDIGXQGB 292.8795358834016 136.0753_70.2;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0364154 0.8665850335786355
0.4511997996345975 InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3 1224.0;1572.0;1784.0;2680.0;2448.0;1816.0;708.0;808.0;908.0;808.0 2 117.0694:[c]1[c][c][c]c([c][c])c1[C];151.0368:c1([C])nc(c([C]=O)[c][O])[c]o1;154.0658:[c]1[c][c]c2c([c][c]c([c]2)[c])c1[C];218.0739:[c]1[c][c]c2c([c][c][c]c2[c][c][c]C([C])=O)c1[C];227.0873:[c]([c][c][c][c]c1c([c]C([C])=O)nc([C])o1)[c][C];229.0757:[c]1[c][c]c2c([c][c]c3c2[c][c]c(C([C])=O)[c]3)c1[C];245.0833:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];246.0919:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];247.0956:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];274.0861:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1 305.10519334 CNP0332021 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H4NO3]+H+;154.0658:[C12H7+2H]+H+;218.0739:[C16H11O-H]+;227.0873:[C14H12NO2]+H+;229.0757:[C17H10O-H]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA JPLRNPVDRAKPHW 290.9191173358407 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0332021 0.7612064950607216
0.4425875127449184 InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3 1320.0;2032.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([C])c([c])[c][c]1;151.0368:[c]([c]c(=O)o)-c1c([c][c]o1)[N];216.0797:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c];218.0739:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;219.1006:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;227.0873:c1([C])[c]c([C])c(c([c])-c2c([c][c]o2)[N])c([c]1)o;229.0757:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c]c([C])[c][c]3)[c]2 305.10519334 CNP0203482 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA AVDSWXSSYYNWGH 285.3661917755512 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0203482 0.7547193775697313
0.4413753326409387 InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3 1320.0;2679.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:[C]([C])c1[c][c][c]c([c]1)[c];151.0368:c1([c]c(=O)o[c][c]1)-c([c][N])o;216.0797:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c];218.0739:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;219.1006:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;227.0873:[C]([C])c1[c][c]c(c([c]1)c([c])-c2c([c][c]o2)[N])o;229.0757:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-c([c][N])o;245.0833:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];274.0861:[C]([C])c1[c][c][c]c([c]1)c([c]c=O)-c2[c]c3[c][c][c][c]c3o2 305.10519334 CNP0387056 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA YNLFLEBJGOCIKC 284.5846170359626 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0387056 0.7518309129930967
0.4413753326409387 InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3 1320.0;2679.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([c])[c][c]c1[C];151.0368:c1([c]c(=O)o[c][c]1)-c([c][N])o;216.0797:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c];218.0739:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;219.1006:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;227.0873:c1([C])[c]c(c([c])-c2c([c][c]o2)[N])c([c]c1[C])o;229.0757:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])c([C])[c][c]3)[c]2 305.10519334 CNP0391568 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA PMGPGCPTCUXOMX 284.5846170359626 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0391568 0.7538193852519152
0.441226126675833 InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3 1320.0;2779.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:[c]1[c]c([C])c([C])[c]c1[c];151.0368:[c]([C])c1[c]c([c]c(=O)o1)-[c]o;216.0797:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c];218.0739:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;219.1006:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;227.0873:[c]1[c]c([C])c([C])c(c1c([c])-c2c([c][c]o2)[N])o;229.0757:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])c([C])[c]3)[c]2 305.10519334 CNP0248332 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C8H4O3+2H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA ZADGGWGKTTXYAC 284.48841382907966 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0248332 0.7534594540804197
0.441226126675833 InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3 1320.0;2779.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([C])[c]c([c]1)[c];151.0368:[c]([C])c1[c]c([c]c(=O)o1)-[c]o;216.0797:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c];218.0739:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;219.1006:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;227.0873:c1([C])[c]c([C])c(c([c]1)c([c])-c2c([c][c]o2)[N])o;229.0757:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c]c([C])[c]3)[c]2 305.10519334 CNP0404777 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C8H4O3+2H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA AQDGKMPKHRHSCK 284.48841382907966 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0404777 0.7529621276149219
0.4103469836211035 InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3 2038.0;708.0;808.0;2549.0;2649.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:c1([C])[c]c([c]c(c1[C]=O)[O])[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;219.1006:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;227.0873:c1([C])[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)[O];229.0757:c1([C])[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)[O];245.0833:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0035119 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA AIZLSLBBDPLAJG 264.5785356579364 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0035119 0.7710904675926437
0.4072384353646794 InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3 2038.0;2132.0;1772.0;1056.0;2549.0;2649.0;2020.0;1225.0;2144.0;2044.0;1944.0;808.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;136.0753:[C]([C])n1[c]c([C]=[C][O])[c][c]1;151.0368:[c]([c][c][O])c1[c]OC(=[C])C1=O;154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;219.1006:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;227.0873:[C]([C])n1[c]c([C]=[C]Oc2[c]c([c][c][c]2)[O])[c][c]1;229.0757:[C]([C])n[c][c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;245.0833:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;246.0919:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.0956:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0127275 C19H15NO3 117.0694:[C9H6+2H]+H+;136.0753:[C8H7NO+2H]+H+;151.0368:[C8H4O3+2H]+H+;154.0658:[C11H8N]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA ZHDFKWWRBGSMAA 262.5742437329685 117.0694_90.5;136.0753_70.2;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0127275 0.7667967720904829
0.3800454296249848 InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3 808.0;808.0;2648.0;1584.0;1684.0;1784.0;360.0 2 151.0368:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.0658:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];227.0873:[c]1[c]c([c][c]c1n[c][C]=[C]C(c([c])[c])=O)O[C];245.0833:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;246.0919:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;247.0956:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;274.0861:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O 305.10519334 CNP0173008 C19H15NO3 151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;227.0873:[C14H10NO2+2H]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA PHTRARAQHYPZQB 245.0410683328308 151.0368_68.7;154.0658_156.1;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 7 16 523 523_CNP0173008 0.7763322406334024
0.3800454296249848 InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3 808.0;808.0;2648.0;1584.0;1684.0;1784.0;360.0 2 151.0368:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.0658:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];227.0873:[c]1[c]c([c][c]O[C])[c]nc1[C]=[C]C(c([c])[c])=O;245.0833:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;246.0919:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;247.0956:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;274.0861:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O] 305.10519334 CNP0309683 C19H15NO3 151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;227.0873:[C14H10NO2+2H]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA MLQOZCDXMDWHLW 245.0410683328308 151.0368_68.7;154.0658_156.1;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 7 16 523 523_CNP0309683 0.7738482111259539
0.3640910232963586 InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3 2038.0;708.0;808.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:c1([C])[c]c(c(c([c]1)[O])[C]=O)[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;227.0873:c1([C])[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)[O];229.0757:c1([C])[c]c(c2c([c]1)OC(=[C][c][c]n[C])C2=O)[O];245.0833:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0058007 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA AGXZKUFPDAADJW 234.7541803277826 117.0694_90.5;151.0368_68.7;154.0658_156.1;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 9 16 523 523_CNP0058007 0.7451829867517161
0.3640910232963586 InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3 2038.0;708.0;808.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:[c]1[c]c([C]=O)c(c([C])c1[O])[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;227.0873:[c]1[c][c]c(c([C])c1[O])O[C]=[C]c2[c]n([C])[c][c]2;229.0757:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])c1[O])=O;245.0833:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1 305.10519334 CNP0393917 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA ZXVZYOGISQVJTH 234.7541803277826 117.0694_90.5;151.0368_68.7;154.0658_156.1;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 9 16 523 523_CNP0393917 0.7422430430610454
0.3548890108532522 InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19) 2342.0;1562.0;1662.0;1562.0;1562.0;1562.0;1158.0;808.0 2 136.0753:[c]([c])c(c([C])[c])N=c([n])[n];191.0883:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;216.0797:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;217.0892:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;218.0955:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;219.1006:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c][C])n2;227.0873:[c]1[c][c][c]c([c]1)N=cnc([n])N2[C][C]O[C][C]2;274.0861:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C] 305.104337812 CNP0033653 C14H16ClN5O 136.0753:[C7H7N3+2H]+H+;191.0883:[C8H9N5O]+;216.0797:[C10H11N5O-H]+;217.0892:[C10H11N5O]+;218.0955:[C10H11N5O]+H+;219.1006:[C10H12N5O]+H+;227.0873:[C12H13N4O-2H]+;274.0861:[C13H14ClN5-H]+ UHFFFAOYSA UWHPSYIFZVGPCX 228.82101869998505 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0955_146.7;219.1006_128.0;227.0873_106.1;274.0861_234.1 8 16 523 523_CNP0033653 0.680824967840089
0.2721047191976284 InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2 1148.0;1672.0;2167.0;1772.0;1291.0;1191.0;2167.0;348.0;2167.0 2 117.0694:[c]1[c][c][c]c([c]1)[C][C]=[C];136.0753:[c]([c])c([c])C([C]=[C][N][C])=O;154.0658:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C][c];218.0739:[c]([c][c][C][N][C]=[C][C]=O)c([c])C(F)(F)F;218.0955:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;219.1006:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;227.0873:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C][c];229.0757:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C]=O;274.0861:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F 305.102748728 CNP0051987 C17H14F3NO 117.0694:[C9H7+H]+H+;136.0753:[C8H8NO+H]+H+;154.0658:[C11H10N-2H]+;218.0739:[C10H8F3NO+2H]+H+;218.0955:[C16H14N-2H]+;219.1006:[C16H14N-H]+;227.0873:[C12H9F3N+2H]+H+;229.0757:[C11H9F3NO]+H+;274.0861:[C16H13F3N-2H]+ UHFFFAOYSA HEQDGXJTCVUNCU 175.44437031221793 117.0694_90.5;136.0753_70.2;154.0658_156.1;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 9 16 523 523_CNP0051987 0.6393751364890803
0.2665541593867339 InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23) 1224.0;1156.0;2120.0;1508.0;2120.0;2020.0;696.0;808.0 2 136.0753:C(=[C])([C])C(=N[c]c([C])[c])[O];154.0658:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];191.0883:C(=[C])([C])C(=Nc([c][C])[c]c([c])[C]=O)[O];218.0739:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C([C][C])[O];219.1006:C(=[C])([C])C(=Nc([c][C])c(c([c])[C]=O)[C]=O)[O];227.0873:[c]1[c]c([C])c(c([c]1)C([c][c])=O)N=C(C(=[C])[C])[O];229.0757:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C(C(=[C])[C])[O];274.0861:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O 305.10519334 CNP0061384 C19H15NO3 136.0753:[C8H10NO]+;154.0658:[C11H9N-H]+;191.0883:[C11H10NO2+2H]+H+;218.0739:[C12H9NO3+2H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA UBYDNMKYCBKBCP 171.8655478876226 136.0753_70.2;154.0658_156.1;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 8 16 523 523_CNP0061384 0.6479596470044728
0.1837506851516346 InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22) 1224.0;1455.0;2779.0;2679.0;1355.0;1539.0 2 136.0753:[C]1[C][C]1C([N]c([c])[c][c])=O;218.0739:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c]o)=O)=O;219.1006:[C]1[C][C]1C([N]c([c])[c][c][c]C(c([c])o)=O)=O;227.0873:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c][c][c])=O)=O;229.0757:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C(c([c])o)=O)=O;274.0861:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1 305.10519334 CNP0377730 C19H15NO3 136.0753:[C8H9NO]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA BGNCMTLYMNFETG 118.47653118964402 136.0753_70.2;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 6 16 523 523_CNP0377730 0.6073748959953273
1.0 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1421.0;1321.0;1321.0;653.0;1213.0 2 86.0961:[C]([C][C][C][N])[C];107.0491:[C]([C][C][C][N])[C][C]=[N];114.0915:[C]([C][C][C])[C]C(=[N])[O];121.076:[C]([C][C][C][N])[C][C]=N[C];122.0835:[C]([C][C][C][N])[C][C]=N[C];123.0914:[C]([C][C][C][N])[C][C]=N[C];142.1216:[C]([C][C][C])[C]C(=N[C][C])[O];154.1594:[C][C][C][C]N=[C][C][C][C][C][C];182.1539:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1811:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;121.076:[C7H10N2-H]+;122.0835:[C7H10N2]+;123.0914:[C7H10N2]+H+;142.1216:[C8H15NO]+H+;154.1594:[C10H17N+2H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 288.97098676925657 86.0961_999.0;107.0491_190.3;114.0915_253.7;121.076_125.3;122.0835_333.0;123.0914_153.8;142.1216_66.6;154.1594_507.4;182.1539_142.7;199.1811_396.4 10 19 542 542_CNP0085830 0.8405779052095611
0.7361144277200782 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1056.0;696.0;796.0;653.0;1001.0;1170.0;653.0 2 86.0961:[C]([C])([C])N([C])[C];87.0999:[C]([C])([C])N([C])[C];114.0915:[C]([C])([C])[N][C][C]O[C];123.0914:[C]([C])([C])[N][C]1[C][N][C][C]1;142.1216:[C]([C])([C])N1[C][C][C]([C]1)O[C];182.1539:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;199.1811:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 86.0961:[C5H11N]+H+;87.0999:[C5H11N+H]+H+;114.0915:[C6H12NO]+;123.0914:[C7H13N2-2H]+;142.1216:[C8H15NO]+H+;182.1539:[C10H17N2O]+H+;199.1811:[C11H22N2O]+H+ UHFFFAOYSA PXFBBACRARGBDY 212.7157125533576 86.0961_999.0;87.0999_76.1;114.0915_253.7;123.0914_153.8;142.1216_66.6;182.1539_142.7;199.1811_396.4 7 19 542 542_CNP0003770 0.6878930112339421
0.6454626895422649 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1101.0 2 86.0961:[C]([C])([C])[C][C][N];107.0491:[C]([C])([C])[C][C]([C]=[N])[N];114.0915:[C]([C])([C])[C][C]C(=[N])[O];142.1216:[C]([C])([C])[C][C]C(=N[C][C])[O];182.1539:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1811:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C8H14NO+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 186.5199903197666 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0165802 1.0
0.6454626895422649 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1101.0 2 86.0961:[C]([C])([C])[C][C][N];107.0491:[C]([C])[C]([C])[C]([C]=[N])[N];114.0915:[C]([C])([C])[C][C]C(=[N])[O];142.1216:[C]([C])[C]([C])[C]C(=N[C][C])[O];182.1539:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1811:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C8H14NO+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 186.5199903197666 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0166513 1.0
0.6405267993637062 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1409.0 2 86.0961:[C]([C])[C]([C])[C][N];107.0491:[C]([C])[C]([C])[C]([C]=[N])[N];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];142.1216:[C]([C])[C]([C])[C](C(=N[C])[O])[N];182.1539:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1811:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C7H12N2O+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 185.09366126428375 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0278261 0.9986672698197642
1.0 InChI=1S/C11H14O4/c1-3-9-6-8(12)7-10(15-9)4-5-11(13)14-2/h4-5,7,9H,3,6H2,1-2H3 1056.0;448.0;972.0;1044.0;1168.0;908.0;808.0 2 79.0209:[C]=[C][C]=[C][C]=O;87.045:[C](=[C])C(=O)O[C];97.0638:[C]([C])[C][C]C([C])=O;109.0659:[C]([C])[C]OC([C]=[C])=[C];120.9802:[C](=[C]C(=[C][C]=O)[O])[C]=O;146.9963:[C](=[C]C1=[C]C([C][C]O1)=O)[C]=O;154.0742:[C](=[C][C]=[C]C([C])=O)C(=O)O[C] 210.089208928 CNP0301191 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;120.9802:[C6H2O3-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA NWBBHJUOIAHCAN 155.31406386203733 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0301191 1.0
0.9683041158758946 InChI=1S/C11H14O4/c1-3-4-8-11(15-8)9-5-7(13-2)6-10(12)14-9/h5-6,8,11H,3-4H2,1-2H3 1256.0;1520.0;972.0;808.0;1168.0;908.0;696.0 2 79.0209:[C]1([C])[C]([c][c])O1;87.045:[C]1([C])[C]([c]o)O1;97.0638:[C]([C])[C][C]1[C]([c])O1;109.0659:[C]([C])[C][C]1[C]([c][c])O1;120.9802:[c]1[c]c([C][O])oc([c]1)=O;146.9963:[c]1[c]c([C]2[C]([C])O2)oc([c]1)=O;154.0742:[C]([C])[C][C]1[C](c([c])oc=O)O1 210.089208928 CNP0352277 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H2O3-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA FPVKJUGUZIMQFF 150.3912472910223 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0352277 0.9808387821142414
0.963980160946905 InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3 1256.0;1651.0;1156.0;808.0;1068.0;908.0;696.0 2 79.0209:[C]1[C][c][c][C]O1;87.045:[c]([c][c]o)O[C];97.0638:[C]1([C])[C][c][c][C]O1;109.0659:[C]([C])[C]1[C][c][c][C]O1;120.9802:c1([C][O])[c][c]c(=O)o[c]1;146.9963:[C]1[C]c2c([C]O1)[c][c]c(=O)o2;154.0742:[C]([C])[C]1[C]c([c][C]O1)oc=O 210.089208928 CNP0178976 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;120.9802:[C6HO3]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA GBPMVIAHTDJTEZ 149.71967627904462 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0178976 0.9786384586012064
0.9584399378782116 InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h5-6,8,12H,2,4H2,1,3H3 1244.0;1651.0;1156.0;808.0;1172.0;908.0;696.0 2 79.0209:c(=[C])c([c])O[C];87.045:[c]([c][c]o)O[C];97.0638:c(=[C])c=[C][C]([C])[O];109.0659:[C]([C])[C]([C]=cc=[C])[O];120.9802:c1(=[C])[c]c([c]c(=O)o1)[O];146.9963:c1(=[C])c(=[C][C][O])[c][c]c(=O)o1;154.0742:[C]([C])[C]([C]=cc(=[C])oc=O)[O] 210.089208928 CNP0357836 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA KAZFYABALURVIB 148.85920171954362 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0357836 0.973166041035334
0.9272400981085018 InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;348.0 2 79.0209:[c]([C])[c][C][C]=O;87.045:[c]([c][c]o)O[C];97.0638:[c]([C])[c][C]C([C])=O;109.0659:[C]([C])C([C][c][c][C])=O;146.9963:c1([C])c([C][C]=O)[c][c]c(=O)o1;154.0742:c1([C])c([C])c([c]c(=O)o1)O[C] 210.089208928 CNP0220735 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA AHVILCCYCWMTDY 144.01342781306562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0220735 0.9575087149076295
0.9271406876096544 InChI=1S/C11H14O4/c1-4-5-7-6-8(12)10(14-2)11(15-3)9(7)13/h6H,4-5H2,1-3H3 1244.0;696.0;696.0;1420.0;1520.0;908.0;1044.0 2 79.0209:[C]([C])C(=[C])[C]=O;87.045:[C](=[C]O[C])O[C];97.0638:[C]([C])[C]C(=[C])[C]=O;109.0659:[C]([C])[C]C(=[C])C([C])=O;120.9802:C([C])([C]=C([C]=O)O[C])=O;146.9963:C1([C])=[C]C([C]=C(C1=O)O[C])=O;154.0742:C([C])(=[C])C(C(=[C]O[C])O[C])=O 210.089208928 CNP0102876 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA SJUBXPQMWFESTQ 143.9979879644991 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0102876 0.9623370967038697
0.8814287288956306 InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,13H,4H2,1-3H3 1672.0;1324.0;1324.0;1784.0;908.0;348.0 2 79.0209:c([c])([c])C([C])=O;87.045:c([c])([c][O])O[C];97.0638:[C]([C])C(c([c])[c])=O;109.0659:[C]([C])C(c([c])[c][c])=O;146.9963:c1([c][c]c(c([c]1)O[C])[O])[C]=O;154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0288785 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H6O+2H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA CXCPJZXJNRBTGF 136.89827788953036 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0288785 0.9338922712586484
0.8798359434303314 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(14-2)10(13)8(7)5-15-6/h4,6,12-13H,3,5H2,1-2H3 1772.0;1324.0;1224.0;1224.0;1256.0;1268.0;796.0 2 79.0209:[C]1[C][c][c][C]O1;87.045:c([c])([c]O[C])[O];97.0638:[C]1([C])[C][c][c][C]O1;109.0659:[C]1([C])[C]c([c])[c][C]O1;120.9802:[c]1[c]c(c(c([c]1)[O])[O])[O];146.9963:[c]1[c][c]c(c(c1[C][O])[O])O[C];154.0742:c1([C])[c]c(c(c([c]1)[O])O[C])[O] 210.089208928 CNP0382661 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA WCNVGTZSDQHEKV 136.65089590605436 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0382661 0.9345158188554052
0.8729515841820267 InChI=1S/C11H14O4/c1-4-7(12)10-8(13)5-9(15-3)6(2)11(10)14/h5,13-14H,4H2,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;348.0 2 79.0209:c([C])([c][c])[c][O];87.045:[c]([c][c]O[C])[O];97.0638:c([C])(c([c])O[C])[c];109.0659:[C]([C])C([c][c][c][C])=O;146.9963:c1([C])[c][c]c(c([C]=O)c1[O])[O];154.0742:c1([C])c([c]c([c]c1[O])[O])O[C] 210.089208928 CNP0148275 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MMFDZUBLGOPOBL 135.58165809411395 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0148275 0.9300629284940956
0.8523130421174608 InChI=1S/C11H14O4/c1-11(8-15-11)9(12)6-4-2-3-5-7-10(13)14/h2-7,9,12H,8H2,1H3,(H,13,14) 708.0;348.0;808.0;696.0;348.0 2 79.0209:[C](=[C])[C]=[C][C]=O;87.045:C1([C])([C]O1)[C][O];97.0638:[C](=[C])[C]C1([C])[C]O1;109.0659:[C](=[C][C]=[C][C][O])[C]=[C];154.0742:[C](=[C][C]=[C][C][O])[C]=[C]C(=O)[O] 210.089208928 CNP0130282 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA IQLFAZMGKOFBLK 132.37620225387863 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0130282 0.9218195216347893
0.827482174671339 InChI=1S/C11H14O4/c1-6(2)7-4-5-8(11(13)14)10(15-3)9(7)12/h4-6,12H,1-3H3,(H,13,14) 1672.0;1772.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c]O[C])[O];97.0638:[C]([C])([C])c([c])[c][O];109.0659:[c][c]c([C]([C])[C])[c][O];120.9802:[c]([c])c([c][c][O])C(=O)[O];146.9963:[c]1[c][c][c]c(c1C(=O)[O])O[C];154.0742:[c]1[c][c]c(c(c1[C][O])O[C])[O] 210.089208928 CNP0202737 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA YQWKSVVJVNMBGG 128.51961932160188 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0202737 0.906556016985141
0.825462362106998 InChI=1S/C11H14O4/c1-3-4-7-5-8(15-2)6-9(12)10(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14) 1684.0;1324.0;1572.0;1572.0;1784.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])[c][c][c]O[C];109.0659:[C]([C])[c][c]c([c])O[C];120.9802:[c]([c])[c]c([c]C(=O)[O])[O];146.9963:c1([C])[c][c][c]c(c1C(=O)[O])[O];154.0742:[C]([C])[C][c]c(c([c])[O])C(=O)[O] 210.089208928 CNP0319860 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA INFZQUVBGYTJCV 128.20591402399447 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0319860 0.9062960567882294
0.8254023514176846 InChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;696.0 2 79.0209:[c]([C])[c][C]1[C]O1;87.045:[c]([c][c]o)O[C];97.0638:[c]([C])[c][C]1[C]([C])O1;109.0659:[C]([C])[C]1[C]([c][c][C])O1;146.9963:c1([C])c([c][c]c(=O)o1)[C]2[C]O2;154.0742:[C]([C])[C]1[C]([c]c([C])oc=O)O1 210.089208928 CNP0247993 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA IYJDUUVTPFVIKT 128.19659351996205 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0247993 0.9091165000441478
0.8254023514176846 InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6H,4-5H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;696.0 2 79.0209:[c]([C])[c]C([C])=O;87.045:[c]([c][c]o)O[C];97.0638:[C]([C])C([c][c][C])=O;109.0659:[C]([C])[C]C([c][c][C])=O;146.9963:c1([C])c(C([C])=O)[c][c]c(=O)o1;154.0742:[C]([C])[C]C([c]c([C])oc=O)=O 210.089208928 CNP0314340 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA YPMMHAXYNGIZPB 128.19659351996205 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0314340 0.9077655025169314
0.8194188733040603 InChI=1S/C11H14O4/c1-3-4-7-5-8(12)6-9(13)10(7)11(14)15-2/h5-6,12-13H,3-4H2,1-2H3 1772.0;2167.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c]([C])[c]c([c])[O];87.045:[c]([c][O])[C]O[C];97.0638:[C]([C])[C][c][c][c][O];109.0659:[C]([C])[C][c][c]c([c])[O];120.9802:c([c])([c]c([c][C]=O)[O])[O];146.9963:c1([C])[c]c([c]c(c1[C]=O)[O])[O];154.0742:[c]1[c]c([c]c(c1[C]O[C])[O])[O] 210.089208928 CNP0146016 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA AREDPURTHQTRTK 127.2672752181055 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0146016 0.9031613893831941
0.812937695292808 InChI=1S/C11H14O4/c1-6(2)9-8(12)5-4-7(10(9)13)11(14)15-3/h4-6,12-13H,1-3H3 2167.0;2167.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c][c][c][C]O[C];87.045:[c]([c][C]O[C])[O];97.0638:[C]([C])([C])[c]c([c])[O];109.0659:[c]([c])c([c][C]([C])[C])[O];120.9802:[c]([c]c([c][O])[C]=O)[c][O];146.9963:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];154.0742:[c]1[c]c(c([c]c1[O])[O])[C]O[C] 210.089208928 CNP0257784 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA UQLCCNUNFVYYLX 126.26065712256462 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0257784 0.8985730574366004
0.8046598726493449 InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/p-1 1674.0;753.0;1730.0;653.0;305.0 2 70.0652:[c]([C])[c]n[C];79.0209:c1([C])[c]n[c]n1;87.045:[c][C][C]C(=O)[O];109.0659:c1([C][C])[c]n([C])[c]n1;154.0742:c1([C][C]C(=O)[O])[c]n([C])[c]n1 210.08841482391 CNP0081900 C9H12N3O3- 70.0652:[C4H6N+H]+H+;79.0209:[C4H4N2-H]+;87.045:[C4H4O2+2H]+H+;109.0659:[C6H8N2]+H+;154.0742:[C7H9N2O2]+H+ UHFFFAOYSA GVRCKHXHWSYDEF 124.97499484787916 70.0652_999.0;79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0081900 0.9103595632467195
0.8029628133058603 InChI=1S/C11H14O4/c1-7(2)4-9(12)10-5-8(14-3)6-11(13)15-10/h5-7H,4H2,1-3H3 1256.0;1520.0;972.0;808.0;708.0;696.0 2 79.0209:c([c][c])([c])O[C];87.045:[c]([c][c]o)O[C];97.0638:[C]([C])([C])[C]C([c])=O;109.0659:[C]([C])([C])[C]C([c][c])=O;120.9802:[c]1[c]c([C]=O)oc([c]1)=O;154.0742:[C]([C])([C])[C]C(c([c])oc=O)=O 210.089208928 CNP0312359 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6HO3]+;154.0742:[C8H10O3]+ UHFFFAOYSA RRGHBDAPLFZCII 124.71141766462752 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0312359 0.8965563122164705
0.7967345105520605 InChI=1S/C11H14O4/c1-3-4-7-5-9(13)8(6-12)11(15-2)10(7)14/h5-6,13-14H,3-4H2,1-2H3 1772.0;1224.0;1572.0;1784.0;908.0;796.0 2 87.045:c([c])([c]O[C])[O];97.0638:[C]([C])[C]c([c])[c][O];109.0659:[C]([C])[C][c][c]c([c])[O];120.9802:c([C]=O)(c([c])[O])[c][c][O];146.9963:c1([C])[c]c(c([C]=O)[c]c1[O])[O];154.0742:c1([C])[c]c([c]c(c1[O])O[C])[O] 210.089208928 CNP0245420 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA RORMRUPMCRNXEK 123.74407465297178 87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0245420 0.8906484877889954
0.7928853059159036 InChI=1S/C11H14O4/c1-7(13-2)8-3-4-9(14-8)10-5-6-11(12)15-10/h3-4,7,10H,5-6H2,1-2H3 1056.0;448.0;1355.0;1156.0;1244.0;708.0 2 79.0209:[c]1[c][c]oc1[C];87.045:[C]1[C][C]OC1=O;97.0638:[c][c][c][C]([C])O[C];109.0659:[c]1[c][c]oc1[C][C][C];120.9802:[c]1[c][c]oc1[C]O[C]=O;154.0742:[c]1[c]c([C]([C])O[C])oc1[C][O] 210.089208928 CNP0226577 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H7O+H]+H+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AJLZGQWGVBRJHY 123.14623903829366 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0226577 0.8942355948931128
0.7839268899602582 InChI=1S/C11H14O4/c1-4-6(12)9-7(13)5-8(14)11(2,3)10(9)15/h5,14-15H,4H2,1-3H3 1056.0;1672.0;1420.0;1156.0;348.0 2 79.0209:[C]([C])C([C]=[C])=O;87.045:[C]([C])([C][O])[C][O];97.0638:[C](=[C])C([C])([C])[C][O];146.9963:[C]([C])C(C(C([C]=[C])=O)=[C][O])=O;154.0742:C1([C]=C(C([C])([C])C(=[C]1)[O])[O])=O 210.089208928 CNP0276280 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;146.9963:[C8H4O3-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA QOEZUMHAWBBLQT 121.75487105045583 79.0209_370.5;87.045_245.6;97.0638_187.3;146.9963_179.0;154.0742_199.8 5 21 550 550_CNP0276280 0.88962575764455
0.7772918225163863 InChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3 1244.0;1508.0;712.0;796.0;1256.0;708.0 2 79.0209:[C]1[C][C]OC1=[C];87.045:[C]([C])OC([C])=O;97.0638:[C]([C])[C]1[C][C][C]O1;109.0659:[C]([C])[C]1[C][C]C(=[C])O1;120.9802:[C]([C])=C1C([C]OC1=O)=O;154.0742:[C]([C])[C]1[C][C]C(=[C]C(=O)[O])O1 210.089208928 CNP0174750 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AABWXKZJSNWRSH 120.7243517617494 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0174750 0.887819782233944
0.7653893033447386 InChI=1S/C11H14O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h3,5,7,12-13H,2,4,6H2,1H3 1256.0;1651.0;972.0;808.0;1160.0;696.0 2 79.0209:[C]([C])=[C]c([c])o;87.045:c([C])([c][O])[c]o;97.0638:[C]([C][C][C][O])=[C][c];109.0659:[C]([C][C][C][O])=[C][c][c];120.9802:c1([C])[c]c([c]c(=O)o1)[O];154.0742:[C]([C][C][C][O])=[C]c([c])oc=O 210.089208928 CNP0310697 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA KJCJJQPMDJPSQG 118.875723139005 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0310697 0.8762050097821046
0.7595851294982474 InChI=1S/C11H14O4/c1-4-7-8(13)5-9(15-3)10(6(2)12)11(7)14/h5,13-14H,4H2,1-3H3 1584.0;1324.0;1784.0;1584.0;908.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])c([c][c])[c][O];109.0659:[C]([C])[c][c][c][c]O[C];146.9963:C([C])(c1[c][c]c([c]c1[O])[O])=O;154.0742:c1([C])c([c]c([c]c1[O])O[C])[O] 210.089208928 CNP0072471 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA ZRXACNDSXHLXLP 117.9742533115447 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0072471 0.8714232529434022
0.7568775299079953 InChI=1S/C11H14O4/c1-7(12)4-8-5-9(13)11(15-3)10(6-8)14-2/h6H,4-5H2,1-3H3 1244.0;696.0;696.0;1420.0;348.0 2 79.0209:[C]([C]C([C])=[C])=O;87.045:[C](=[C]O[C])O[C];97.0638:C([C])([C]C([C])=[C])=O;109.0659:C([C])([C]C([C])=[C][C])=O;154.0742:[C]=1[C]C(C(=C([C]1)O[C])O[C])=O 210.089208928 CNP0088314 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA FKFOMHMBWKFKBR 117.55372501587144 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0088314 0.8791421353079836
0.745569924829387 InChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3 1551.0;1156.0;808.0;1420.0;1256.0;696.0 2 79.0209:[C]1([C])[C]=[C][C]O1;87.045:[C]([C][C][O])[C]=O;97.0638:[C]([C])[C][C][C][C]=O;109.0659:[C]([C])[C][C][C]C([C])=O;120.9802:C([C])(C1=[C][C]OC1=O)=O;154.0742:[C]([C])[C]OC=1[C]([C])OC([C]1)=O 210.089208928 CNP0256491 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WZCINOZWJGKJQI 115.79749491856576 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0256491 0.8713239103947318
0.7449554594851393 InChI=1S/C11H14O4/c1-4-7(2)9-5-10(14-3)8(6-12)11(13)15-9/h4-5,12H,6H2,1-3H3 1256.0;696.0;708.0;1320.0;908.0;1224.0 2 79.0209:C([C])(=[C])c([c])o;87.045:[c]([C][O])[c]O[C];97.0638:[C]([C])=C([C])c([c])o;109.0659:C([C])(=[C])[c][c][c]O[C];120.9802:c1([C][O])[c][c][c]oc1=O;154.0742:[C]([C])=C([C])[c]oc([c][C][O])=O 210.089208928 CNP0071873 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WLPQYAGDMJKPTN 115.70205980884828 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0071873 0.8644046011207942
0.7094874046282941 InChI=1S/C11H14O4/c1-6(2)11(14)10-8(12)4-7(15-3)5-9(10)13/h4-6,12-13H,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])([C])C([c][c])=O;109.0659:[C]([C])([C])C([c][c][c])=O;146.9963:c1([c][c]c(c([c]1)[O])[C]=O)O[C];154.0742:[C]([C])([C])C(c(c([c])[O])[c][O])=O 210.089208928 CNP0163907 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA FWSFYHLZQYUIMW 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0163907 0.849134142551416
0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-8(12)11-9(13)5-7(15-2)6-10(11)14/h5-6,13-14H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];154.0742:[C]([C])[C]C(c(c([c])[O])[c][O])=O 210.089208928 CNP0166292 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA SIAXRISTUAUQAK 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0166292 0.8508293413396298
0.7094874046282941 InChI=1S/C11H14O4/c1-6(2)11(14)10-8(13)4-7(12)5-9(10)15-3/h4-6,12-13H,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])([C])C([c][c])=O;109.0659:[C]([C])([C])C([c][c][c])=O;146.9963:[c]1[c]c(c(c([c]1)O[C])[C]=O)[O];154.0742:[C]([C])([C])C([c]c([c][c][O])[O])=O 210.089208928 CNP0284122 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA BONNBLZTHDEOEP 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0284122 0.8490534210818171
0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-7(12)10-9(14)5-8(13)6(2)11(10)15/h5,13-15H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([C])([c][c])[c][O];87.045:c([C])([c][O])[c][O];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:c1([C])[c][c]c(c([C]=O)c1[O])[O];154.0742:[C]([C])[C]C(c(c([c])[O])[c][O])=O 210.089208928 CNP0302375 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WPBGSQXSWBAQEX 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0302375 0.8494615889313558
0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-8(13)11-9(14)5-7(12)6-10(11)15-2/h5-6,12,14H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:c1([c]c(c(C([C])=O)[c][c]1)[O])[O];154.0742:[C]([C])[C]C([c]c([c][c][O])[O])=O 210.089208928 CNP0325841 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA ZKYWVTGTJTVLKA 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0325841 0.8502713927048353
0.7061780036941326 InChI=1S/C11H14O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5,8,12H,3,6H2,1-2H3 1772.0;2296.0;1224.0;1584.0;908.0;1224.0 2 79.0209:[c]([c][c]O[C])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C])[C](c([c])[c])[O];109.0659:[C]([C])[C][c][c][c]O[C];146.9963:c1([c][c]c2c([c]1)O[C]O2)[C][O];154.0742:[C]([C])[C]([c][c]c1[c]O[C]O1)[O] 210.089208928 CNP0125109 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA QXAWUMIJXBTEMR 109.67937556371656 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0125109 0.8463535729266715
0.6979840383365405 InChI=1S/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3 1772.0;1324.0;1224.0;1224.0;348.0 2 79.0209:c([C])([c][c][O])[c];87.045:c([c])([c][O])O[C];97.0638:[C]([C]C([C])=O)[c][c];109.0659:[C]([C]C([C])=O)c([c])[c];154.0742:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 210.089208928 CNP0230079 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MLJHLBVGRHTZEG 108.40673750488416 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0230079 0.8438336367357613
0.6868508161143356 InChI=1S/C11H14O4/c1-14-10-7-8(4-3-5-12)6-9(13)11(10)15-2/h5-7,13H,3-4H2,1-2H3 1772.0;1224.0;1324.0;1572.0;348.0 2 79.0209:c([C])([c][c][O])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C][C]=O)c([c])[c];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0291449 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA KSRBXHHUYVGCEK 106.6775915176744 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0291449 0.837268174400694
0.6863174087542333 InChI=1S/C11H14O4/c1-14-10-7-8(4-3-5-12)6-9(13)11(10)15-2/h3-4,6-7,12-13H,5H2,1-2H3 1672.0;1224.0;1324.0;1672.0;348.0 2 79.0209:[C](=[C])[c][c][c][O];87.045:[c]([c]O[C])O[C];97.0638:[C](=[C][C][O])c([c])[c];109.0659:[C](=[C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0212102 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA BKOHSGMZMRELEA 106.59474585288297 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0212102 0.8357491666094129
0.6839478376185545 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h5-7,13H,3-4H2,1-2H3 1772.0;1324.0;1324.0;1572.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C]([C][C]=O)c([c])[c];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0285328 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DPEYEJOFAHQWJI 106.2267181301905 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0285328 0.8355443589970646
0.6814266992834431 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3 1772.0;1324.0;1324.0;1672.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C](=[C][C][O])c([c])[c];109.0659:[C](=[C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0076257 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA LZFOPEXOUVTGJS 105.835149889806 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0076257 0.8330353780290041
0.6811390508555701 InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3 1772.0;1324.0;1324.0;1684.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C](=[C])[C](c([c])[c])[O];109.0659:[C](=[C])[C][c][c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0076072 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DFUGWNKUOJIKNF 105.7904740435095 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0076072 0.832316404893428
0.6808415092304722 InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1672.0;1324.0;1324.0;1784.0;348.0 2 79.0209:[C]([C]c([c])[c])=O;87.045:c([c])([c][O])O[C];97.0638:C([C])([C]c([c])[c])=O;109.0659:C([C])([C]c([c])[c][c])=O;154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0272972 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA JFWTZKQUFCDLNG 105.74426164454744 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0272972 0.8334889995325763
0.6627601977812512 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3,9,12,14H,4-5H2,1-2H3 1044.0;796.0;1308.0;696.0;708.0 2 79.0209:[C]1=[C][C]=[C][C]O1;87.045:[C]([C])([C]([C])[O])[O];97.0638:C([C])(=[C][C][C])O[C];109.0659:C1([C])=[C]C([C])=[C][C]O1;154.0742:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O] 210.089208928 CNP0434930 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA VHXYBRLZAHZUHQ 102.93597968341372 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0434930 0.8333375565190329
0.6563888551084106 InChI=1S/C11H14O4/c1-13-9-3-5-10(6-4-9)15-8-7-11(12)14-2/h3-6H,7-8H2,1-2H3 1684.0;360.0;1324.0;460.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C][C]C(=O)O[C];97.0638:[c][c]c([c][c])O[C];109.0659:[c]1[c]c([c][c][c]1)O[C];154.0742:[c]([c])c([c])O[C][C]C(=O)O[C] 210.089208928 CNP0194275 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA AKBHVBLEQNXNQQ 101.94642056063724 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0194275 0.8234707812159298
0.6527165952161335 InChI=1S/C11H14O4/c1-8(12)15-6-2-3-9-4-5-10(13)7-11(9)14/h2-3,7,13-14H,4-6H2,1H3 1244.0;612.0;1144.0;1056.0;696.0 2 79.0209:[C](=[C])C([C])=[C][O];87.045:[C]([C])OC([C])=O;97.0638:[C](=[C])C([C][C])=[C][O];109.0659:[C](=[C][C])C([C][C])=[C][O];154.0742:[C](=[C][C]OC([C])=O)C([C])=[C][O] 210.089208928 CNP0226545 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA YNXKQPPRFHRCMI 101.37606695321011 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0226545 0.8248899806633935
0.646729369156616 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3-4,8,10,13-14H,5H2,1-2H3 1408.0;1060.0;1060.0;696.0;708.0 2 79.0209:[C]1=[C][C][C][C]O1;87.045:C([C])([C]([C])[O])=O;97.0638:C1([C])=[C][C][C][C]O1;109.0659:C1([C])=[C]C(=[C])[C][C]O1;154.0742:[C]1=[C]C(C([C])([C]([C]1[C])[O])[O])=O 210.089208928 CNP0072855 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OFLQNOVREAGOBE 100.44616654264578 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0072855 0.8252309016071965
0.6422258158076302 InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3 1651.0;1156.0;808.0;348.0 2 87.045:[c]([c][c]o)O[C];97.0638:[C]([C][C]=O)[c][c][C];109.0659:[C]([C]C([C])=O)[c][c][C];154.0742:c1([C])c([C])c([c]c(=O)o1)O[C] 210.089208928 CNP0355189 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA SPHSLZLAACRRDR 99.7467013701953 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0355189 0.8160620205882652
0.6303879085051535 InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3 1244.0;1508.0;796.0;1056.0;696.0 2 79.0209:C([C])(=[C][C])[C]=O;87.045:[C]([C][C][C]=O)[O];97.0638:[C]([C])([C][C]=[C][C])[O];109.0659:[C]([C])[C][C]=C([C])[C]=O;154.0742:[C]([C])([C]C(=C([C])[C]=O)[C]=O)[O] 210.089208928 CNP0111817 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA UDHYZSNFKHIRSC 97.90810787942556 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0111817 0.815621195772799
0.6294705438943362 InChI=1S/C11H14O4/c1-2-3-8(6-12)10-9(14)4-5-11(10,15)7-13/h2-5,12-13,15H,6-7H2,1H3 1244.0;696.0;696.0;1256.0;908.0 2 79.0209:[C](=[C])C([C][O])=[C];87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])=[C]C([C][O])=[C];109.0659:[C]([C])=[C]C([C])=[C][C]=O;154.0742:[C]1=[C]C(C(=[C][C])C1([C][O])[O])=O 210.089208928 CNP0428823 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA FPZAYXVNXIXYOM 97.76562825367633 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0428823 0.8170676180334769
0.6273576890299292 InChI=1S/C11H14O4/c1-8(12)15-6-5-9-3-4-10(13)11(7-9)14-2/h3-4,7,13H,5-6H2,1-2H3 1584.0;348.0;1584.0;1572.0;820.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])OC([C])=O;97.0638:[C][C][c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]1[c]c([C][C][O])[c]c(c1[O])[O] 210.089208928 CNP0089238 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA KYOAGPAAAMNAHU 97.43747217833456 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0089238 0.8066647542645018
0.624815131752526 InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3 1256.0;1651.0;1156.0;808.0;696.0 2 79.0209:[C](=[C])[c]c([C])o;87.045:[c]([c][c]o)O[C];97.0638:[C](=[C][C][O])[c][c][C];109.0659:[C](=[C][C]([C])[O])[c][c][C];154.0742:[C](=[C][C]([C])[O])[c]c([C])oc=O 210.089208928 CNP0355991 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA PQGNXUDEWINQQV 97.0425772749791 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0355991 0.8058302761258544
0.6224562958114795 InChI=1S/C11H14O4/c1-14-10-6-7(2-3-8(10)12)11-9(13)4-5-15-11/h2-3,6,9,11-13H,4-5H2,1H3 1584.0;348.0;1772.0;1684.0;808.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]1[C][C]([C]O1)[O];97.0638:[c][c][c][c][c]O[C];109.0659:[C]1[C][C][C](c([c])[c])O1;154.0742:[c]1[c]c([c]c(c1[O])O[C])[C][O] 210.089208928 CNP0136785 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA OSBXMORUBIJRFQ 96.67621687899134 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0136785 0.8080965491688501
0.6151789527630747 InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3 1584.0;348.0;1772.0;1944.0;820.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]1([C])[C]O[C]O1;97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])([C])O[C]c([c])[c];154.0742:[c]1[c]c([c]c(c1[O])O[C])[C][O] 210.089208928 CNP0059128 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA RFGCVZIIIHRESZ 95.54594315602542 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0059128 0.8027990905993284
0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13) 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C]=O)O[C];97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[c][c]c([c])[C][C](C(=O)[O])O[C] 210.089208928 CNP0305972 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OGJKUGGZOYNPSS 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0305972 0.8017319390787249
0.6133419863741578 InChI=1S/C11H14O4/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10,12H,3H2,1-2H3 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])OC([C])=O;97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[C]([C])OC([C](c([c])[c][c])[O])=O 210.089208928 CNP0307249 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NHYLZWVFDNKQRF 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0307249 0.8002171897017538
0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(12)11(13)15-2/h3-6,10,12H,7H2,1-2H3 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[c][c]c([c])[C][C](C(=O)O[C])[O] 210.089208928 CNP0308769 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LDDFEROTLHOWEW 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0308769 0.8018103530261484
0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-6-4-3-5-8(9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13) 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c][c])[c][c][O];87.045:[C]([C])([C]=O)O[C];97.0638:[c]([c][c])[c][c]O[C];109.0659:[c]1[c][c][c]c([c]1)O[C];154.0742:[c][c][c][c][C][C](C(=O)[O])O[C] 210.089208928 CNP0314771 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA MKLYBLYBETWWRI 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0314771 0.8020338915769708
0.6131303363302197 InChI=1S/C11H14O4/c1-4-5-11(13)7-9(14-2)8(12)6-10(11)15-3/h4,6-7,13H,1,5H2,2-3H3 1520.0;1144.0;1256.0;1056.0;696.0 2 79.0209:[C](=[C])[C][C]([C])[O];87.045:C(=[C])([C][O])O[C];97.0638:[C](=[C])[C][C]([C]=[C])[O];109.0659:[C](=[C])[C][C]C(=[C])O[C];154.0742:[C](=[C])[C][C]([C]=C([C]=O)O[C])[O] 210.089208928 CNP0325556 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DBWCSXUWHNNVMA 95.22776421254416 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0325556 0.8018733893630706
0.6112807965026297 InChI=1S/C11H14O4/c1-11(2)4-6(12)5-3-7-10(14-7)8(13)9(5)15-11/h7-8,10,13H,3-4H2,1-2H3 1504.0;696.0;1668.0;1416.0;696.0 2 79.0209:C([C])(C([C])=O)=[C];87.045:[C]1([C])[C]([C][O])O1;97.0638:C([C][C]([C])[C])([C])=O;109.0659:C([C][C]([C])[C])([C]=[C])=O;154.0742:C1([C]C([C])([C])OC(=[C]1)[C][O])=O 210.089208928 CNP0165012 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NPDPXCLYEHJDAO 94.94050466564649 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0165012 0.8053396627086946
0.6109897394611621 InChI=1S/C11H14O4/c12-7-2-1-6-5-15-11-10(9(6)7)8(13)3-4-14-11/h8,10-11,13H,1-5H2 796.0;1392.0;1604.0;1404.0;696.0 2 79.0209:[C]1[C][C]=[C]C1=O;87.045:[C]([C])O[C]O[C];97.0638:C=1([C])[C]O[C][C][C]1;109.0659:[C][C]C=1[C]O[C][C][C]1;154.0742:[C]1[C][C]([C]2[C]=[C][C]O[C]2O1)[O] 210.089208928 CNP0185615 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA YJFYYEMGRRPKKL 94.89529941372048 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0185615 0.8053809123239879
0.6077666243890919 InChI=1S/C11H14O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h3-7,10,12-13H,1-2H3 1056.0;712.0;1432.0;1156.0;908.0 2 79.0209:[C](=[C])C(=[C])[C]=O;87.045:[C]([C])([C]([C])[O])[O];97.0638:[C]([C])[C]([C]=[C][C])[O];109.0659:[C]([C])=[C][C]=[C]C(=[C])[O];154.0742:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O] 210.089208928 CNP0381789 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA GHAQSPHOVQZZBH 94.39470431358228 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0381789 0.8004151970387778
0.6016122546729081 InChI=1S/C11H14O4/c1-4-5-9-8(6-12)10(14-3)7(2)11(13)15-9/h4-5,12H,6H2,1-3H3 1256.0;1224.0;708.0;1320.0;908.0 2 79.0209:[C](=[C])[c][c][C][O];87.045:[c]([C][O])[c]O[C];97.0638:[C]([C])=[C][c][c][C][O];109.0659:[C]([C])=[C][c][c][c]O[C];154.0742:c1([C])c(c([C])[c]oc1=O)O[C] 210.089208928 CNP0196941 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA CDQMQUYUWYGWRR 93.43884414245233 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0196941 0.793667106220828
0.6000069622005616 InChI=1S/C11H14O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-2,4-5,10,12-13H,3,6-7H2,(H,14,15) 1672.0;808.0;1572.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])[C]C(=O)[O];97.0638:[C]([C]c([c])[c])[C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C]c([c])[c])[C]([C]C(=O)[O])[O] 210.089208928 CNP0229031 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KPNKDBVYXMGBHH 93.18951964488504 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0229031 0.8010680935936655
0.5982947941275462 InChI=1S/C11H14O4/c1-11(2,14)4-3-6-5-7(12)9-10(15-9)8(6)13/h3-5,8-10,13-14H,1-2H3 1044.0;1508.0;960.0;796.0;1044.0 2 79.0209:[C]=[C][C]=[C][C]=O;87.045:[C]([C])([C]1[C]O1)[O];97.0638:[C](=[C][C])C([C])([C])[O];109.0659:[C](=[C][C]=[C])C([C])([C])[O];154.0742:[C](=[C]C(=[C][C]=O)[C][O])[C]([C])[O] 210.089208928 CNP0281185 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA STLLXMKVZSLHGS 92.92359586345016 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0281185 0.8034171868382629
0.597887956142965 InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3 1672.0;808.0;1672.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])OC([C])=O;97.0638:[c][c]c([c])[C][C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C])OC([C]([C]c([c])[c])[O])=O 210.089208928 CNP0203533 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA MPPNCBJETJUYAO 92.86040820273143 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0203533 0.793284636322598
0.5976461888616411 InChI=1S/C11H14O4/c1-8(12)11(14)15-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3 1672.0;808.0;1684.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c][c]c([c])[C][C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C]c([c])[c])OC([C]([C])[O])=O 210.089208928 CNP0382473 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA MEIJOIQTTNXSGK 92.82285834376016 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0382473 0.793039117803087
0.5933711155511002 InChI=1S/C11H14O4/c1-11(2)4-7(13)5-3-6(12)9-10(14-9)8(5)15-11/h6,9-10,12H,3-4H2,1-2H3 1504.0;696.0;1668.0;1416.0;808.0 2 79.0209:C([C])(C([C])=O)=[C];87.045:[C]([C])([C]1[C]O1)[O];97.0638:C([C][C]([C])[C])([C])=O;109.0659:C([C][C]([C])[C])([C]=[C])=O;154.0742:C=1([C][C]([C]2[C]([C]1)O2)[O])C([C])=O 210.089208928 CNP0207166 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA WGFCAKYBJXNCBF 92.15887933459192 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0207166 0.7957366418105879
0.5856078205766398 InChI=1S/C11H14O4/c1-15-10-7-8(5-6-9(10)12)3-2-4-11(13)14/h5-7,12H,2-4H2,1H3,(H,13,14) 1584.0;348.0;1572.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C][C][C]C(=O)[O];97.0638:[C]([C])[c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[C]([C][C]C(=O)[O])[c][c][c][c][O] 210.089208928 CNP0075877 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA ADGDNKUBVIXMIX 90.95313044314874 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0075877 0.7913256926023109
0.5856078205766398 InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1572.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[C][C][c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]([c][c][C][C]C(=O)O[C])[c][O] 210.089208928 CNP0315418 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA PDTCYIZPTRRYOT 90.95313044314874 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0315418 0.7875138809347396
0.5842713927335296 InChI=1S/C11H14O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,8-10,12H,1-2H3 1915.0;1156.0;972.0;1056.0;908.0 2 79.0209:[C]1([C])[C][C][C]O1;87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])=[C][C][C]([C])[O];109.0659:[C]([C])=[C][C][C]([C]=[C])[O];154.0742:[C]1([C])[C]2C(=[C][C][C]O2)C(=O)O1 210.089208928 CNP0207998 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA UNUOWDGIBRAPFZ 90.74556440377692 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0207998 0.7929981512033055
0.5834888145190432 InChI=1S/C11H14O4/c1-7(11(13)14)5-8-3-4-9(12)10(6-8)15-2/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C])C(=O)[O];97.0638:c([c])([C])[c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]([c][c][C][C]([C])C(=O)[O])[c][O] 210.089208928 CNP0148942 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA XUQXZROVMZNKPO 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0148942 0.786682983967933
0.5834888145190432 InChI=1S/C11H14O4/c1-14-9-5-3-8(10(12)7-9)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c][c][O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c]([c][c][C])c([c])O[C];154.0742:[C]([C]c([c])c([c])[O])C(=O)O[C] 210.089208928 CNP0188116 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA QPFCWJXXUBGYFW 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0188116 0.7872152342994259
0.5834888145190432 InChI=1S/C11H14O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c]([c]c([C])[c])[c]O[C];154.0742:[C]([C]c([c])[c][c][O])C(=O)O[C] 210.089208928 CNP0417601 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DMHDKUFZHGVDCN 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0417601 0.7869307121964115
0.5813416251691756 InChI=1S/C11H14O4/c1-6-4-10(13)8(5-9(6)12)7(2)11(14)15-3/h4-5,7,12-13H,1-3H3 1684.0;348.0;1672.0;1572.0;1224.0 2 79.0209:c([C])([c][c][O])[c];87.045:[C]([C])C(=O)O[C];97.0638:[C]([C])c([c])c([c])[O];109.0659:[c]([C])c([c][c][C][C])[O];154.0742:[C]([C])(c([c])c([c])[O])C(=O)O[C] 210.089208928 CNP0120530 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA UQKIUEPMTXWTBV 90.29053029718592 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0120530 0.7854895079100459
0.579693807653388 InChI=1S/C11H14O4/c1-2-7-3-4-9-11(14,10(7)13)8(12)5-6-15-9/h4-7,10,13-14H,2-3H2,1H3 1604.0;1056.0;1756.0;1520.0;1044.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])[C][C][C]=[C][O];109.0659:[C]([C])[C][C][C]=[C]O[C];120.9802:[C]1=[C]C(C([C]O1)([C])[O])=O;154.0742:[C]=1[C][C][C]([C](C1O[C]=[C])[O])[O] 210.089208928 CNP0240804 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA JNJNTFPIOCKSTA 90.03460106230588 87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 5 21 550 550_CNP0240804 0.7915035506330558
0.5782583707517147 InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) 1584.0;348.0;1572.0;1572.0;1324.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])[C]C(=O)[O];97.0638:[C][C][C][c][c][c][O];109.0659:[C]([C])c([c][c])[c][c][O];154.0742:[C]([C][C][c][c][c][O])[C]C(=O)[O] 210.089208928 CNP0173691 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KTDWBJGUMIZRHU 89.81165752368948 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0173691 0.7910281254725999
0.5763394781213366 InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3 1256.0;1520.0;708.0;1320.0;1072.0 2 79.0209:C([C])(=[C])c([c])o;87.045:[C]([C]=[C][c]o)[O];97.0638:[C]([C]=C([C])[c][c])[O];109.0659:C([C])(=[C])[c][c][c]O[C];154.0742:[C]([C]=C([C])c([c][c]O[C])o)[O] 210.089208928 CNP0309389 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA DDLZRFCVVWLJQN 89.51362651115053 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0309389 0.780602516535471
0.5763394781213366 InChI=1S/C11H14O4/c1-4-8(6-12)10-5-9(14-3)7(2)11(13)15-10/h4-5,12H,6H2,1-3H3 1256.0;1520.0;708.0;1320.0;1072.0 2 79.0209:C(=[C])([C][O])[c][c];87.045:C(=[C])([C][O])[c]o;97.0638:[C]([C])=C([C][O])[c][c];109.0659:[C]([C])=[C][c][c][c]O[C];154.0742:[C]([C])=C([C][O])c([c][c]O[C])o 210.089208928 CNP0429666 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA HTXMLHOTNKOVND 89.51362651115053 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0429666 0.7809752149248134
0.5755827578273811 InChI=1S/C11H14O4/c1-7(12)2-9(13)3-8-4-10(14)6-11(15)5-8/h4-7,12,14-15H,2-3H2,1H3 1584.0;348.0;1684.0;1584.0;1324.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])([C][C]=O)[O];97.0638:[C]([C])[C]C([C][c])=O;109.0659:[C]([C])[C]C([C][c][c])=O;154.0742:[C]([C])([C]C([C][c][c][c][O])=O)[O] 210.089208928 CNP0151252 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KDQYSHLJSXYREY 89.39609720708944 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0151252 0.7872270000381644
0.5727419339201472 InChI=1S/C11H14O4/c1-6-8(13-4)5-9(14-10(6)12)11(3)7(2)15-11/h5,7H,1-4H3 1256.0;1520.0;708.0;1432.0;1072.0 2 79.0209:[c]([c])C1([C])[C]O1;87.045:C1([C])([C]O1)[c]o;97.0638:[C]1([C])C([C])([c][c])O1;109.0659:[C]1([C])C([C])([c][c][c])O1;154.0742:[C]1([C])C([C])(c([c][c]O[C])o)O1 210.089208928 CNP0354993 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA GDONSWZDAVWJTK 88.9548773013405 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0354993 0.7818954009941739
0.5727242026974645 InChI=1S/C11H14O4/c1-7(2)15-11(13)8-4-5-9(12)10(6-8)14-3/h4-7,12H,1-3H3 1584.0;348.0;1772.0;1967.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C])O[C]=O;97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])([C])O[C]c([c])[c];154.0742:[c]([c][c]C(=O)O[C]([C])[C])[c][O] 210.089208928 CNP0266121 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA LLBXZZOFEUAEOM 88.95212339308841 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0266121 0.780384029530865
0.5724156517843157 InChI=1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3 1584.0;1224.0;1324.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[c]([C]O[C])[c][O];97.0638:[c]([C])[c][c]C([C])=O;109.0659:c([C])([c])[c][c][C]O[C];154.0742:[c]1[c][c]c(c([C]O[C])c1[O])[O] 210.089208928 CNP0136255 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA GKRZTNJKOXOWDK 88.90420109685894 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0136255 0.7785836569767812
0.5724156517843157 InChI=1S/C11H14O4/c1-6-4-8(7(2)13)10(14)9(5-12)11(6)15-3/h4,12,14H,5H2,1-3H3 1584.0;1224.0;1324.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[c]([C][O])[c]O[C];97.0638:[c]([C])[c][c]C([C])=O;109.0659:c([C])([c])c([c][C])O[C];154.0742:[c]1[c][c]c(c([C][O])c1O[C])[O] 210.089208928 CNP0436230 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA YNXKLYRWHIWRKP 88.90420109685894 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0436230 0.7797146808307116
0.5697388015970154 InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 1224.0;1584.0;908.0;1291.0 2 97.0638:[C]([C])([C])[C]C([c])=O;109.0659:[C]([C])([C])[C]C([c][c])=O;146.9963:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];154.0742:c1([c]c(c([C][C])c([c]1)[O])[O])[O] 210.089208928 CNP0210081 C11H14O4 97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA VSDWHZGJGWMIRN 88.48844861591947 97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 4 21 550 550_CNP0210081 0.7799795734964632
0.563821650238459 InChI=1S/C11H14O4/c1-7(12)6-15-9-3-4-10(8(2)13)11(14)5-9/h3-5,7,12,14H,6H2,1-2H3 1584.0;1224.0;1684.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[C]([C])([C]O[c])[O];97.0638:[C]([C])[C]Oc([c])[c];109.0659:[c][c]c([c])O[C][C][C];154.0742:[c]1[c]c([c]c([c]1)[O])O[C][C][O] 210.089208928 CNP0177223 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA CDWQIZZNRUUWLN 87.56943179193529 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0177223 0.7764861851825668
0.5628722474129855 InChI=1S/C11H14O4/c1-6(2)15-11(14)10-7(3)4-8(12)5-9(10)13/h4-6,12-13H,1-3H3 1684.0;348.0;1772.0;2067.0;1303.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[C]([C])([C])O[C]=O;97.0638:c([C])([c])[c]c([c])[O];109.0659:[C]([C])([C])O[C][c][c][C];154.0742:c1([C])[c]c([c]c(c1[C][O])[O])[O] 210.089208928 CNP0128246 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA KOOFBAZCFXMKFF 87.4219761808689 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0128246 0.7755185774252412
0.5585376292758116 InChI=1S/C11H14O4/c1-5-9(13)8(7(3)12)10(14)6(2)11(5)15-4/h13-14H,1-4H3 1784.0;1772.0;1224.0;1584.0;796.0 2 79.0209:c([C])([c])[c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])c([c][C])O[C];109.0659:[c]([C])c(c([C])[c])O[C];154.0742:c1([C])c([c]c([c]c1O[C])[O])[O] 210.089208928 CNP0284915 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA LJDGXQYSZHLKQZ 86.74874902269434 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0284915 0.7715193589866821
0.5570983743414867 InChI=1S/C11H14O4/c1-6-9(13)4-8(5-15-3)10(7(2)12)11(6)14/h4,13-14H,5H2,1-3H3 1672.0;1324.0;1784.0;1584.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:c([C])([c][O])[c][O];97.0638:[c]([C])c([c][c][C])[O];109.0659:[c]([C])[c][c][c][C]O[C];154.0742:c1([c]c([c]c([c]1)[O])[O])[C]O[C] 210.089208928 CNP0181966 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA CYSPSLPPUJLLND 86.52521248991084 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0181966 0.7719476213040942
0.5530802497640591 InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3 1156.0;1156.0;808.0;696.0 2 87.045:c([C])([c][C][O])o;97.0638:[C](=[C])[C]([c][c][C])[O];109.0659:[C]([C])=[C][C]([c][c][C])[O];154.0742:[C]([C])=[C][C]([c]c([C])oc=O)[O] 210.089208928 CNP0111416 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA XQPQKPDEDMGAPV 85.90114123268663 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0111416 0.771479410245792
0.5504886214528882 InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1584.0;1324.0;1784.0;1967.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:c([C])([c][c])[c]O[C];109.0659:[c]([C])c([c][C][C])O[C];154.0742:c1([c]c([c]c([c]1)O[C])O[C])[O] 210.089208928 CNP0106120 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA DUTVTRPNMVUOIS 85.49862490765878 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0106120 0.7673983593518385
0.5469788527492895 InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 1584.0;1224.0;2067.0;1967.0;808.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c]O[C])O[C];97.0638:[C]([C])[c][c][c]O[C];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0144650 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA VUGQIIQFXCXZJU 84.95350846708706 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0144650 0.7659103209746964
0.5461255039912232 InChI=1S/C11H14O4/c1-2-3-8(6-12)10-9(14)4-5-11(10,15)7-13/h2-5,10,12-13,15H,1,6-7H2 696.0;696.0;1256.0;896.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C](=[C])[C]=C([C][O])[C];109.0659:[C](=[C])[C]=C([C])[C][C]=O;154.0742:[C]1=[C]C([C]([C]=[C])C1([C][O])[O])=O 210.089208928 CNP0400105 C11H14O4 87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA HQFWOVAEQSTYLF 84.82097140358016 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0400105 0.7728833423413514
0.5420592907678401 InChI=1S/C11H14O4/c1-6-10-7(4-12)2-3-8(10)9(5-15-6)11(13)14/h2,5-6,8,10,12H,3-4H2,1H3,(H,13,14) 2120.0;696.0;1044.0;696.0 2 87.045:[C]([C])[C]C(=O)[O];97.0638:[C]1[C]=C([C][O])[C][C]1;109.0659:[C]1([C])[C][C]([C])[C]=[C]O1;154.0742:[C]1([C])[C][C]([C])C(=[C]O1)C(=O)[O] 210.089208928 CNP0075612 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA ZUQOROREPDUUER 84.18943130332698 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0075612 0.7699288971032622
0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[c]([C])[c]c([c])O[C];109.0659:c([C])([c]c([c])O[C])[c];154.0742:[C]([C])OC(c([c][C])c([c])[O])=O 210.089208928 CNP0113706 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA PJOOIAZRUIIQMU 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0113706 0.7565727689865563
0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(14)9-6(2)5-8(12)7(3)10(9)13/h5,12-13H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c][c])[c][O];87.045:c([C])([c][O])[c][O];97.0638:[c]([C])[c]c([c][C])[O];109.0659:c([C])([c])[c]c([c][C])[O];154.0742:[C]([C])OC(c(c([C])[c])[c][O])=O 210.089208928 CNP0211443 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA VJLLNFDLMWPNBN 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0211443 0.7557793531173012
0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(14)10-7(3)6(2)8(12)5-9(10)13/h5,12-13H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:[c]([C])[c][c][c][O];87.045:[C]([C])OC([c])=O;97.0638:c([C])([c][C])c([c])[O];109.0659:[c]([C])c([C])[c]c([c])[O];154.0742:[C]([C])OC(c([c][C])c([c])[O])=O 210.089208928 CNP0321188 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OGNOLMYPLBZLBQ 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0321188 0.7558187071724509
0.5230979092285163 InChI=1S/C11H14O4/c1-7(15-2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6-7,12-13H,5H2,1-2H3 1584.0;696.0;1784.0;2067.0;1324.0 2 79.0209:[c]([c][c][c])[c][O];87.045:[C]([C][C]=O)O[C];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])([C][C][c][c])O[C];154.0742:[C]([C])([C]C([c]c([c])[O])=O)O[C] 210.089208928 CNP0098151 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H11O3-H]+ UHFFFAOYSA JYCQDCDWBLCDEA 81.24446208001599 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0098151 0.7585412536090993
0.519290746670287 InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3 1060.0;960.0;796.0;1044.0 2 87.045:[C]([C])([C]1[C]O1)[O];97.0638:C([C])([C])=[C][C]([C])[O];109.0659:C([C])([C])=[C][C]([C]=[C])[O];154.0742:[C]([C])=[C][C](C(=[C][C][O])[C]=O)[O] 210.089208928 CNP0211567 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MBXKEYXHJAZKBP 80.653156191314 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0211567 0.7620379933078688
0.5191269633515443 InChI=1S/C11H14O4/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-7,12-13H,3H2,1-2H3 1584.0;708.0;1967.0;2067.0;1324.0 2 79.0209:[c]([c]c([c])[O])[c];87.045:[C]([C])([C])C(=O)[O];97.0638:[C]([C])[C]([C])[C]O[c];109.0659:[C]([C])[C]([C])[C]O[c][c];154.0742:[C]([C])[C]([C])C(=O)O[c][c][c][O] 210.089208928 CNP0134115 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H11O3-H]+ UHFFFAOYSA IDVZWPPENPYDCH 80.62771833848727 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0134115 0.7584935512667751
0.5189216687626813 InChI=1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3 1584.0;1224.0;1672.0;1572.0;1224.0 2 79.0209:c([c])([c])[C][C]=O;87.045:[c]([c]O[C])O[C];97.0638:c([c])([c][c]O[C])[C];109.0659:[c][c]c([c][c]O[C])[C];154.0742:c([c])([c][c]O[C])[C]C(=O)O[C] 210.089208928 CNP0391240 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DILOFCBIBDMHAY 80.59583320160206 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0391240 0.7526013219266785
0.5175105987050431 InChI=1S/C11H14O4/c1-6-5-8(12)7(2)10(14-3)9(6)11(13)15-4/h5,12H,1-4H3 1584.0;1772.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])[c]c([c][C])[O];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:c([C])([c])c([c]O[C])C(=O)O[C] 210.089208928 CNP0306409 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA LPHVUYDIEIQKTA 80.37667417655624 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0306409 0.7508138426242049
0.5172973814578677 InChI=1S/C11H14O4/c1-7-5-8(13-2)6-9(14-3)10(7)11(12)15-4/h5-6H,1-4H3 1584.0;1784.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])[c]c([c])O[C];109.0659:c([C])([c])[c]c([c])O[C];154.0742:[c]([C])c(c([c])O[C])C(=O)O[C] 210.089208928 CNP0216363 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA QCEODMDPMRZZDI 80.34355853941196 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0216363 0.7511307088123534
0.5167883665860276 InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3 1144.0;1144.0;696.0;1044.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C]=[C][C])=[C][C][O];109.0659:[C]([C]=C([C])[C])=[C][C]=O;154.0742:[C]([C]=[C][C])=C([C]([C][O])[O])[C]=O 210.089208928 CNP0206618 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA FZFOYVPJRYSIMY 80.26450137110024 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0206618 0.7613406655508775
0.5167744794128137 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) 1684.0;1224.0;1672.0;1572.0;1224.0 2 79.0209:[C]([C][c][c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[C]([C]c([c])[c][c]O[C])C(=O)[O] 210.089208928 CNP0228435 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LHHKQWQTBCTDQM 80.26234449779285 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0228435 0.7537022736982117
0.5161573822137705 InChI=1S/C11H14O4/c1-3-7-5-8(12)6-9(13)10(7)11(14)15-4-2/h5-6,12-13H,3-4H2,1-2H3 1772.0;1324.0;1224.0;1572.0;1324.0 2 79.0209:[c]([C])[c]c([c])[O];87.045:[C]([C])OC([c])=O;97.0638:[C]([C])[c][c]c([c])[O];109.0659:[C]([C])c([c])[c]c([c])[O];154.0742:[C]([C])[c]c([c][O])C(=O)O[C][C] 210.089208928 CNP0220302 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA BSUZDOWPWFKYMK 80.16650062401156 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0220302 0.7518928778657658
0.5138715009170325 InChI=1S/C11H14O4/c1-13-9-4-5-10(14-2)8(6-9)7-11(12)15-3/h4-6H,7H2,1-3H3 1684.0;1324.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c][c])[c]O[C];87.045:[c][C]C(=O)O[C];97.0638:c([c])([C])c([c])O[C];109.0659:[c]([c])c(c([c])[C])O[C];154.0742:c([c])([C]C(=O)O[C])c([c])O[C] 210.089208928 CNP0223641 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NGFZJWMCFOTWNI 79.81147111030896 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0223641 0.7502762845402742
0.5138715009170325 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) 1684.0;1324.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[C]([C][c])C(=O)[O];97.0638:[c][c]c([C])[c]O[C];109.0659:[c][c]c([C])c([c])O[C];154.0742:[C]([C]c([c])c([c])O[C])C(=O)[O] 210.089208928 CNP0309281 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NVDCWSFMCUWKAL 79.81147111030896 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0309281 0.7529688693144994
0.513551323387855 InChI=1S/C11H14O4/c1-6-5-8(14-3)7(2)10(12)9(6)11(13)15-4/h5,12H,1-4H3 1584.0;1772.0;1672.0;1324.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c][O])O[C];97.0638:[c][c]c([c][C])O[C];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:[c]([C])c(c([c][C])[O])C(=O)O[C] 210.089208928 CNP0367835 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA DYMZNDLKDACCFJ 79.7617430370951 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0367835 0.7488576000919406
0.5084281213047729 InChI=1S/C11H14O4/c1-13-7-9(12)8-4-5-10(14-2)11(6-8)15-3/h4-6H,7H2,1-3H3 1572.0;1224.0;1772.0;1967.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c][c][c][c][c]O[C];109.0659:[c][c]c([c])[C][C]O[C];154.0742:c([c])([c][c]O[C])C([C]O[C])=O 210.089208928 CNP0167502 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA GXAGUZLDOWFBIT 78.96603770158515 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0167502 0.7472970865346585
0.5081570569411026 InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3 1584.0;1224.0;1772.0;1967.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])O[C]c([c][c])[c];154.0742:[C]([C])OC(c([c])[c][c]O[C])=O 210.089208928 CNP0030736 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA AYYNUGSDPRDVCH 78.92393759369534 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0030736 0.7477828442692739
0.5074757529955852 InChI=1S/C11H14O4/c1-6-5-8(14-3)7(2)10(15-4)9(6)11(12)13/h5H,1-4H3,(H,12,13) 1584.0;2167.0;1672.0;1324.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][C][O])O[C];97.0638:[c][c]c([c][C])O[C];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:[c]([C])c(c([c][C])O[C])C(=O)[O] 210.089208928 CNP0127369 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AOIYPXVNUDBPRT 78.8181215091918 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0127369 0.7459827941230227
0.5072097625294706 InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13) 1584.0;1684.0;1684.0;1584.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[C]([C])O[c][c][O];97.0638:[C]([C])Oc([c])[c][c];109.0659:[C]([C])Oc([c])[c][c][c];154.0742:[C]([C])O[c][c]c([c][c])C(=O)[O] 210.089208928 CNP0252178 C11H14O4 79.0209:[C5H2O]+H+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA VVKCVAPLTRZJHH 78.77680944895098 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0252178 0.7464390339873828
0.5055907840289741 InChI=1S/C11H14O4/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7,12H,3,6H2,1-2H3 1772.0;2296.0;1224.0;1584.0;1224.0 2 79.0209:[c]([c][c]O[C])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C])([C]c([c])[c])[O];109.0659:[C]([C])[C][c][c][c]O[C];154.0742:[C]([C])([C][c][c]c1[c]O[C]O1)[O] 210.089208928 CNP0199132 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA USHCPOSTWLUKJO 78.5253593187336 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0199132 0.7460661421332269
0.5039948549964632 InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3 1584.0;972.0;1072.0;908.0 2 79.0209:[C]([C])=[C][C][C]=O;87.045:[C]([C])C([C])([O])[O];109.0659:[C]([C])=[C][C]=[C][C][C]=O;154.0742:[C](=[C])C1=C([C]OC1=O)[C]([C])[O] 210.089208928 CNP0108868 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;109.0659:[C7H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA QDTFECJFZJEECZ 78.27748909505894 79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0108868 0.7505126795033208
0.5035446493283938 InChI=1S/C11H14O4/c1-2-3-6-8-7(12)4-5-11(8,15)10(14)9(6)13/h2,7-8,12-13,15H,1,3-5H2 1044.0;1492.0;1408.0;796.0 2 87.045:[C]([C][C][O])[C][O];97.0638:[C](=[C])[C]C([C])=[C][O];109.0659:[C](=[C])[C][C][C][C]([C])[O];154.0742:[C](=[C])[C]C=1[C][C](C(C1[O])=O)[O] 210.089208928 CNP0215751 C11H14O4 87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA OUKOEFACJNTSQE 78.20756582317735 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0215751 0.752590619265016
0.4857085614572244 InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3 1584.0;1224.0;1784.0;1684.0;1684.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[C]([c])(O[C])O[C];97.0638:[c]([c])c([c])[C]O[C];109.0659:[c]([c])c([c][c])[C]O[C];154.0742:[c]([c][c][C]=O)[c][C](O[C])O[C] 210.089208928 CNP0426744 C11H14O4 79.0209:[C5H2O]+H+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA YUTFBICAYRWLGQ 75.43737053250564 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0426744 0.7334939088682103
0.4611840637900375 InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3 1584.0;1772.0;1784.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c][O])O[C];97.0638:c([C])(c([c])O[C])[c];154.0742:c1([c]c([c]c([c]1)[O])O[C])O[C] 210.089208928 CNP0201827 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H6O+2H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA AAOFJKLTRKOQTQ 71.62837113563978 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0201827 0.7229604973137246
0.4545580993434822 InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3 1584.0;1784.0;2067.0;808.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])[c]c([c])O[C];154.0742:c1([c]c([c]c([c]1)O[C])O[C])[O] 210.089208928 CNP0186370 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA KPZWHZSIXZXDMW 70.5992656704399 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0186370 0.7198507515794017
0.4522746913332789 InChI=1S/C11H14O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h7-9H,2-5H2,1H3 1516.0;1144.0;1539.0;1056.0 2 79.0209:C(=[C])([C][C])[C]=O;87.045:[C]([C])[C]O[C]=O;97.0638:[C]([C])[C][C][C]O[C];154.0742:[C]([C])[C]1[C]([C]([C]=[C])C(=O)O1)[O] 210.089208928 CNP0341725 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA IYSGHKQBSLXKPO 70.2446202929201 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0341725 0.7263403921916423
0.4477302915602527 InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3 1324.0;1672.0;1324.0;1224.0 2 87.045:c([C])([c][O])[c][O];97.0638:c([C])([c])c([c][C])[O];109.0659:[c]([C])c([C])c([c][C])[O];154.0742:[c]([C])c(c([c][C])[O])C(=O)O[C] 210.089208928 CNP0219258 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA DMSHNIHYQFQGGG 69.53881109635769 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0219258 0.7156215433064168
0.4463005632742138 InChI=1S/C11H14O4/c1-7-5-8(13-2)10(11(12)15-4)9(6-7)14-3/h5-6H,1-4H3 1772.0;1224.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];97.0638:c([C])([c])[c][c]O[C];109.0659:c([C])([c])[c]c([c])O[C];154.0742:[c]([C])[c]c([c]C(=O)O[C])O[C] 210.089208928 CNP0278939 C11H14O4 79.0209:[C5H5O-2H]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA WBINBYCPVTVQIN 69.31675418603447 79.0209_370.5;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0278939 0.7156313366286261
0.4442867744990164 InChI=1S/C11H14O4/c1-15-11-9(14)5-8(13)6-3-2-4-7(12)10(6)11/h2-4,8-9,11-14H,5H2,1H3 1672.0;796.0;1672.0;1256.0 2 79.0209:[c][c][c]c([c])[O];87.045:[C]([C])([C]O[C])[O];97.0638:[c]([c][c])[c][C]([C])[O];154.0742:[c]1[c][c]c(c(c1[C][O])[C][O])[O] 210.089208928 CNP0354838 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H8O2-H]+;97.0638:[C6H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA SKOOUDDDHRCSDZ 69.00398446759881 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0354838 0.7193826136971699
0.434925155035807 InChI=1S/C11H14O4/c1-7-9(13-2)5-8(11(12)15-4)6-10(7)14-3/h5-6H,1-4H3 1772.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];97.0638:[c]([C])c([c][c])O[C];109.0659:[c]([C])c([c][c][c])O[C];154.0742:[c]([C])c([c][c]C(=O)O[C])O[C] 210.089208928 CNP0048610 C11H14O4 79.0209:[C5H5O-2H]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LEYIAQXZHTVTCH 67.54999330443782 79.0209_370.5;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0048610 0.7095948858866388
0.4273195330951719 InChI=1S/C11H14O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h7,9H,4,6,8H2,1-2H3 808.0;348.0;1580.0;1091.0 2 79.0209:C(#[C])[C]=[C][C]=O;87.045:[C]([C])C(=O)O[C];97.0638:[C]([C])[C][C][C]O[C];109.0659:[C](C#[C])[C][C][C]O[C] 210.089208928 CNP0164119 C11H14O4 79.0209:[C5HO+H]+H+;87.045:[C4H7O2]+;97.0638:[C6H9O]+;109.0659:[C7H9O]+ UHFFFAOYSA GBFHKESRQAAWGC 66.36873325263952 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8 4 21 550 550_CNP0164119 0.7163576740791399
0.4219457541161231 InChI=1S/C11H14O4/c1-4-15-11(12)10-8(13-2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3 1772.0;1324.0;1772.0;1224.0 2 79.0209:[c]([c])c([c])O[C];87.045:[C]([C])OC([c])=O;97.0638:[c][c][c]c([c])O[C];154.0742:[C]([C])OC([c]c([c][c])O[C])=O 210.089208928 CNP0317589 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA WWIQFGKXLFJMKM 65.53410980110705 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0317589 0.7045045224770351
0.4215353288091688 InChI=1S/C11H14O4/c1-15-9-4-2-3-6-7(12)5-8(13)11(14)10(6)9/h2-4,7-8,11-14H,5H2,1H3 2020.0;1256.0;1672.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[C][C][C]([C][O])[O];97.0638:[c]([c][c])[c][C]([C])[O];154.0742:[c]([c])c1[C]([C][C]([C]([c]1)[O])[O])[O] 210.089208928 CNP0354840 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA UKFNTIAARGWWOP 65.47036497877215 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0354840 0.708282629040184
0.4036972772457842 InChI=1S/C11H14O4/c12-7-10(13)8-15-11(14)6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2 1684.0;1772.0;1784.0;1584.0 2 79.0209:[c]([c])[c][C][C]=O;87.045:[c][C]C(=O)O[C];109.0659:[c]([c])c([c][c])[C][C]=O;154.0742:[c]([c])[c][C]C(=O)O[C][C]([C])[O] 210.089208928 CNP0228786 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA CANHRSQDYAGCEB 62.69986469908231 79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0228786 0.696693647727499
0.3668190087026208 InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 1224.0;1584.0;1324.0 2 97.0638:[C]([C])[C]([C])C([c])=O;109.0659:[C]([C])[C]([C])C([c][c])=O;154.0742:[C]([C])[C]([C])C(c([c][O])[c][O])=O 210.089208928 CNP0126175 C11H14O4 97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA ASABIRFQGVWRDC 56.972150943448085 97.0638_187.3;109.0659_174.8;154.0742_199.8 3 21 550 550_CNP0126175 0.679006879633664
0.3520752321334996 InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2 1584.0;820.0;1584.0 2 79.0209:[c]([c])c([c])[C]=O;87.045:[C]([C])O[C][C][O];154.0742:[c]([c])[c]C(=O)O[C][C]O[C][C] 210.089208928 CNP0225671 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DNUPYEDSAQDUSO 54.68223508782398 79.0209_370.5;87.045_245.6;154.0742_199.8 3 21 550 550_CNP0225671 0.6686056812283792
1.0 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1101.0;1101.0;696.0;796.0;1013.0;1001.0;1463.0;1001.0;1001.0;765.0;1070.0;1001.0;853.0;1056.0;765.0;653.0;753.0 2 59.0498:[C]([C])O[C];72.0444:[C]([C])[N][C]=O;86.0964:[C]([C])([C])N([C])[C];87.0985:[C]([C])([C])N([C])[C];96.082:[C]([C])N1[C][C][C][C]1;98.0959:[C]([C])([C])N([C][C])[C];101.0591:[C]([C])([C])O[C][C]=O;114.0917:[C]([C])([C])[N][C][C]O[C];115.0952:[C]([C])([C])[N][C][C]O[C];126.0915:[C]([C])([C])N1[C][C][C]([C]1)[O];143.1169:[C]([C])([C])[N][C]1[C][N][C][C]1[O];155.1626:[C]([C])([C])N([C][C][N][C]([C])[C])[C];171.1102:[C]([C])N1[C][C]2[C]([C]1)O[C]C([N]2)=O;182.1538:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;183.1581:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]([C])[C];199.1807:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C];200.1849:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 59.0498:[C3H5O+H]+H+;72.0444:[C3H4NO+H]+H+;86.0964:[C5H11N]+H+;87.0985:[C5H11N+H]+H+;96.082:[C6H10N]+;98.0959:[C6H12N]+;101.0591:[C5H6O2+2H]+H+;114.0917:[C6H12NO]+;115.0952:[C6H12NO]+H+;126.0915:[C7H13NO-H]+;143.1169:[C7H13N2O+H]+H+;155.1626:[C9H19N2]+;171.1102:[C8H12N2O2+2H]+H+;182.1538:[C10H17N2O]+H+;183.1581:[C10H20N2O-H]+;199.1807:[C11H22N2O]+H+;200.1849:[C11H22N2O+H]+H+ UHFFFAOYSA PXFBBACRARGBDY 247.94664088308232 59.0498_11.6;72.0444_27.0;86.0964_999.0;87.0985_78.3;96.082_14.3;98.0959_15.1;101.0591_15.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;155.1626_51.3;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3;200.1849_37.8 17 33 552 552_CNP0003770 0.9392590842705627
0.9993278326165816 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 1061.0;753.0;653.0;1061.0;970.0;1170.0;1278.0;610.0;710.0;753.0;1061.0;1213.0;653.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C][C][C])[C];72.0444:[C]([C])C(=[N])[O];86.0964:[C]([C][C][C][N])[C];96.082:[C]([C][C][C])[C][C]=[N];98.0959:[C]([C][C][C])[C][C]=[N];109.0648:[C]([C][C][C][N])[C][C]=[N];114.0917:[C]([C][C][C])[C]C(=[N])[O];115.0952:[C]([C][C][C])[C]C(=[N])[O];126.0915:[C]([C][C][C])[C]C(=N[C])[O];143.1169:[C]([C][C][C][N])[C]C(=N[C])[O];154.159:[C][C][C][C]N=[C][C][C][C][C][C];171.1102:[C]([C][C][C]N=C([C])[O])[C]C(=[N])[O];182.1538:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];183.1581:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1807:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 59.0498:[C3H5O+H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H5NO]+H+;86.0964:[C5H10N+H]+H+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H13NO-H]+;143.1169:[C7H13N2O+H]+H+;154.159:[C10H17N+2H]+H+;171.1102:[C8H14N2O2]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 247.77997923825257 59.0498_11.6;69.0703_15.9;72.0444_27.0;86.0964_999.0;96.082_14.3;98.0959_15.1;109.0648_11.1;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.159_432.0;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 16 33 552 552_CNP0085830 0.9787702108053871
0.9088500956551224 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 1466.0;753.0;1058.0;1266.0;1061.0;1466.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C])([C])[C][C];72.0444:[C]([C])C(=[N])[O];85.0399:[C]([C])(C(=[N])[O])[N];86.0964:[C]([C])([C])[C][C][N];96.0326:[C]([C])[C](C(=[N])[O])[N];96.082:[C]([C])([C])[C][C][C]=[N];98.0959:[C]([C])([C])[C][C][C]=[N];109.0648:[C]([C])[C]([C])[C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];115.0952:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])[C]([C])[C]C(=N[C])[O];143.1169:[C]([C])[C]([C])[C](C(=N[C])[O])[N];154.0654:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];183.1581:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1807:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 59.0498:[C3H4O+2H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H4NO+H]+H+;85.0399:[C3H4N2O]+H+;86.0964:[C5H10N+H]+H+;96.0326:[C4H6N2O-2H]+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 225.34632828395564 59.0498_11.6;69.0703_15.9;72.0444_27.0;85.0399_23.8;86.0964_999.0;96.0326_16.7;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 20 33 552 552_CNP0166513 1.0
0.8989768910004935 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 1466.0;753.0;1058.0;1266.0;1061.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C])([C])[C][C];72.0444:[C]([C])C(=[N])[O];85.0399:[C]([C])(C(=[N])[O])[N];86.0964:[C]([C])([C])[C][C][N];96.082:[C]([C])([C])[C][C][C]=[N];98.0959:[C]([C])([C])[C][C][C]=[N];109.0648:[C]([C])([C])[C][C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];115.0952:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])([C])[C][C]C(=N[C])[O];143.1169:[C]([C])([C])[C][C](C(=N[C])[O])[N];154.0654:[C]([C])[C][C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];183.1581:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1807:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 59.0498:[C3H4O+2H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H4NO+H]+H+;85.0399:[C3H4N2O]+H+;86.0964:[C5H10N+H]+H+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 222.8983003550892 59.0498_11.6;69.0703_15.9;72.0444_27.0;85.0399_23.8;86.0964_999.0;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 19 33 552 552_CNP0165802 0.9955778590462268
0.8861670545000171 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1466.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 69.0703:[C]([C])[C]([C])[C];86.0964:[C]([C])[C]([C])[C][N];96.0326:[C]([C])[C](C(=[N])[O])[N];96.082:[C]([C])[C]([C])[C][C]=[N];98.0959:[C]([C])[C]([C])[C][C]=[N];109.0648:[C]([C])[C]([C])[C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])[C]([C])[C]C(=[N])[O];115.0952:[C]([C])[C]([C])[C]C(=[N])[O];126.0915:[C]([C])[C]([C])[C]C(=N[C])[O];143.1169:[C]([C])[C]([C])[C](C(=N[C])[O])[N];154.0654:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];183.1581:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1807:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 69.0703:[C5H10-H]+;86.0964:[C5H10N+H]+H+;96.0326:[C4H6N2O-2H]+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 219.72214442453455 69.0703_15.9;86.0964_999.0;96.0326_16.7;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 17 33 552 552_CNP0278261 0.9898404207390666
1.0 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 753.0;653.0;753.0;653.0;1061.0;1061.0;1061.0;1786.0;1170.0;610.0;1213.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C][C][C][N])[C];86.096:[C]([C][C][C][N])[C];91.0526:[C]([C][C][C][N])[C][C];98.0969:[C]([C][C][C])[C][C]=[N];114.0915:[C]([C][C][C])[C]C(=[N])[O];154.1591:[C][C][C][C]N=[C][C][C][C][C][C];182.1531:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];183.1576:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1792:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H5NO]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;114.0915:[C6H11NO]+H+;154.1591:[C10H17N+2H]+H+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 248.19103938341252 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;114.0915_358.6;154.1591_230.5;182.1531_333.0;183.1576_62.8;199.1792_204.9 11 20 563 563_CNP0085830 0.6861720481844301
0.9935780299749192 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;1058.0;1061.0;1061.0;1786.0;1170.0;1409.0;610.0;896.0;696.0;753.0;653.0;1061.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C])([C])[C][C][N];86.096:[C]([C])([C])[C][C][N];91.0526:[C]([C])([C])[C][C]([C])[N];98.0969:[C]([C])([C])[C][C][C]=[N];101.0579:[C]([C])([C][O])N=[C][O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]1([C])C(=N[C]([C])C(=N1)[O])[O];182.1531:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];183.1576:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1792:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;101.0579:[C4H5NO2+H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 246.59716396799865 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 13 20 563 563_CNP0165802 1.0
0.9935780299749192 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;1058.0;1061.0;1061.0;1786.0;1170.0;1409.0;610.0;896.0;696.0;753.0;653.0;1061.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C])([C])[C][C][N];86.096:[C]([C])([C])[C][C][N];91.0526:[C]([C])[C]([C])[C]([C])[N];98.0969:[C]([C])([C])[C][C][C]=[N];101.0579:[C]([C])([C][O])N=[C][O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1531:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];183.1576:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1792:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;101.0579:[C4H5NO2+H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 246.59716396799865 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 13 20 563 563_CNP0166513 1.0
0.992359829850611 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1318.0;1056.0;1101.0;765.0;1058.0;653.0;696.0;1001.0;1013.0;1001.0;665.0;610.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])[N][C]=O;83.0838:[C]([C])([C])[N][C][C];86.096:[C]([C])([C])N([C])[C];98.0969:[C]([C])([C])N([C][C])[C];101.0579:[C]([C])[N]C([C][O])=O;114.0915:[C]([C])([C])[N][C][C]O[C];115.0556:[C]([C])([C])[N]C([C][O])=O;140.0492:[C]12[C][N][C][C]1O[C]C([N]2)=O;182.1531:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;183.1576:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]([C])[C];199.1792:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 41.0379:[C3H4]+H+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H11N]+H+;98.0969:[C6H12N]+;101.0579:[C4H6NO2]+H+;114.0915:[C6H12NO]+;115.0556:[C5H9NO2]+;140.0492:[C6H8N2O2]+;182.1531:[C10H17N2O]+H+;183.1576:[C10H20N2O-H]+;199.1792:[C11H22N2O]+H+ UHFFFAOYSA PXFBBACRARGBDY 246.29481761296955 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 12 20 563 563_CNP0003770 0.5805634964140075
0.9555604031627613 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;753.0;1061.0;653.0;1061.0;1061.0;1786.0;1170.0;610.0;896.0;696.0 2 41.0379:[C]([C])[C];83.0838:[C]([C])[C]([C])[C][N];86.096:[C]([C])[C]([C])[C][N];91.0526:[C]([C])[C]([C])[C]([C])[N];98.0969:[C]([C])[C]([C])[C][C]=[N];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1531:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];183.1576:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1792:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 41.0379:[C3H6-H]+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 237.1615296545984 41.0379_53.8;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 11 20 563 563_CNP0278261 0.9909148273413522
1.0 InChI=1S/C30H40N4O4/c1-19(2)25-29(37)33(5)24(18-22-15-11-8-12-16-22)28(36)32-26(20(3)4)30(38)34(6)23(27(35)31-25)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3,(H,31,35)(H,32,36) 348.0;753.0;653.0;1001.0;1001.0;610.0;710.0;1058.0;1158.0;753.0;753.0;610.0;958.0;1213.0;753.0;653.0;653.0;753.0;610.0;710.0;1834.0;1466.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N([C])[C]=O)(=[N])[O];114.0422:C([C]N([C])[C]=O)(=[N])[O];114.0913:[C]([C])([C])[C]C([N][C])=O;115.0944:[C]([C])([C])[C]C([N][C])=O;120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]=O)N=[C][O];132.08:[c]1[c][c][c]c([c]1)[C][C][N][C];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C]C(N([C])[C]C(=[N])[O])=O;188.1431:[c]1[c][c][c]c([c]1)[C][C][C]=N[C][C]([C])[C];216.1374:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C][C]([C])[C])=O;217.1413:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C][C]([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[N][C];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])C([C][C]([C])[C])=O;262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])C([C][C]([C])[C])=O;263.1658:[c]([c])c([c])[C][C](C(=N[C]([C]([C])[C])C([N][C])=O)[O])[N][C];279.1695:[C]([C])([C])[C]([C]=O)N=C([C]([C])N([C])C([C]([C]([C])[C])[N])=O)[O] 520.30495576 CNP0079429 C30H40N4O4 91.0544:[C7H7]+;103.0545:[C8H8-H]+;105.0697:[C8H8]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H8N+H]+H+;121.0838:[C8H8N+2H]+H+;129.0688:[C6H9NO2+H]+H+;132.08:[C9H11N-H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C13H15N+2H]+H+;216.1374:[C14H19NO-H]+;217.1413:[C14H19NO]+;233.1649:[C14H20N2O]+H+;234.1681:[C14H20N2O+H]+H+;261.1596:[C15H20N2O2]+H+;262.1627:[C15H20N2O2+H]+H+;263.1658:[C14H21N3O2]+;279.1695:[C14H23N3O3-2H]+ UHFFFAOYSA YJHCFDOTTLDFSM 116.85595444922856 91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 22 29 569 569_CNP0079429 1.0
0.980562027870434 InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36) 1061.0;348.0;653.0;753.0;1001.0;1001.0;610.0;710.0;653.0;753.0;970.0;1001.0;1521.0;610.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1478.0;1773.0 2 86.0965:[C]([C])([C])[C][C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])([C])[C][C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]C(=[N])[O])[O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C]([C]N=C([C]([C])[N][C])[O])[O];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];235.1722:[c]([c])c([c][c])[C][C](C(=N[C][C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];263.1658:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];279.1695:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]([C]([C])[C])[O])[C][O])[O])[N];335.1266:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]Oc2[c][c]c([c][c]2)[C])[C][O])[O])[N][C] 520.30495576 CNP0309547 C30H40N4O4 86.0965:[C5H10N+H]+H+;91.0544:[C7H7]+;103.0545:[C8H7]+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H9N]+H+;121.0838:[C8H9N+H]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C15H20N2O3+2H]+H+;335.1266:[C20H21N2O3-2H]+ UHFFFAOYSA RZPGHGRAYXXUEA 114.58451166347064 86.0965_95.1;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 26 29 569 569_CNP0309547 0.9223014647975809
0.9794977956973694 InChI=1S/C30H40N4O4/c1-6-20(4)25-29(36)32-17-16-21-12-14-23(15-13-21)38-27(19(2)3)26(30(37)33-25)34-28(35)24(31-5)18-22-10-8-7-9-11-22/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,36)(H,33,37)(H,34,35) 1061.0;348.0;653.0;753.0;1308.0;1408.0;610.0;710.0;653.0;753.0;970.0;1001.0;1521.0;610.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1478.0;1773.0 2 86.0965:[C]([C])[C]([C])[C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N=[C][O])(=N[C])[O];114.0422:C([C]N=[C][O])(=N[C])[O];114.0913:[C]([C])[C]([C])[C]C(=[N])[O];115.0944:[C]([C])[C]([C])[C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]C(=[N])[O])[O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C]([C])[C]([C])[C]([C]=N[C]=[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])[C]([C])[C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C]([C]N=C([C]([C])[N][C])[O])[O];216.1374:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];217.1413:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];235.1722:[c]([c])c([c][c])[C][C](C(=N[C][C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];263.1658:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];279.1695:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]([C]([C])[C])[O])[C][O])[O])[N];335.1266:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]Oc2[c][c]c([c][c]2)[C])[C][O])[O])[N][C] 520.30495576 CNP0329137 C30H40N4O4 86.0965:[C5H10N+H]+H+;91.0544:[C7H7]+;103.0545:[C8H7]+;105.0697:[C8H7+H]+H+;113.0349:[C4H4N2O2]+H+;114.0422:[C4H4N2O2+H]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H9N]+H+;121.0838:[C8H9N+H]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C15H20N2O3+2H]+H+;335.1266:[C20H21N2O3-2H]+ UHFFFAOYSA VABCJXJBSCOYDW 114.46014979713158 86.0965_95.1;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 26 29 569 569_CNP0329137 0.9217547194713248
0.9757703943891468 InChI=1S/C30H40N4O4/c1-6-20(4)25(31-5)29(36)34-26-27(22-10-8-7-9-11-22)38-23-14-12-21(13-15-23)16-17-32-28(35)24(18-19(2)3)33-30(26)37/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36) 653.0;753.0;708.0;665.0;1113.0;1001.0;1001.0;610.0;653.0;1113.0;1013.0;1168.0;1001.0;1521.0;1070.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1158.0;653.0 2 86.0965:[C]([C])[C]([C])[C][N];87.0984:[C]([C])[C]([C])[C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])[C](C(=[N])[O])[N][C];120.0806:[C](=[C])N=[C][C][C][C]([C])[C];121.0838:[C](=[C])N=[C][C][C][C]([C])[C];129.0688:[c]1[c]c([c][c][c]1)[C]=[C]N=[C];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])[C]([C])[C](C(=N[C][C][O])[O])[N][C];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N];234.1681:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N];235.1722:[C]([C])[C]([C])[C](C(=N[C][C]c([c][c])[c][c])[O])[N][C];261.1596:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];262.1627:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];263.1658:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];279.1695:[C]([C])[C]([C])[C]C(=N[C]C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C]C(=N[C]([C])C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O] 520.30495576 CNP0242349 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C5H10N2O]+H+;120.0806:[C8H11N-H]+;121.0838:[C8H11N]+;129.0688:[C9H5N+H]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C20H18N2O3]+H+ UHFFFAOYSA IEXIITHULMXRDC 114.02458075964392 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 27 29 569 569_CNP0242349 0.9268711834278139
0.974037833056652 InChI=1S/C30H40N4O4/c1-19(2)18-24-28(35)31-17-16-21-12-14-23(15-13-21)38-27(22-10-8-7-9-11-22)25(29(36)32-24)33-30(37)26(20(3)4)34(5)6/h7-17,19-20,24-27H,18H2,1-6H3,(H,31,35)(H,32,36)(H,33,37) 653.0;753.0;708.0;665.0;1113.0;1001.0;1001.0;610.0;710.0;1113.0;1013.0;1168.0;1001.0;1521.0;1070.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1465.0;653.0 2 86.0965:[C]([C])([C])[C][N][C];87.0984:[C]([C])([C])[C][N][C];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])([C])[C][C]C(=[N])[O];120.0806:[C](=[C])N=[C][C][C][C]([C])[C];121.0838:[C](=[C])N=[C][C][C][C]([C])[C];129.0688:[c]1[c]c([c][c][c]1)[C]=[C]N=[C];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C](C(=N[C][C][O])[O])N([C])[C];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N][C])[O];234.1681:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N][C])[O];235.1722:[c]([c])c([c][c])[C][C]N=C([C]([C]([C])[C])N([C])[C])[O];261.1596:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];262.1627:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];263.1658:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];279.1695:[C]([C])([C])[C][C](C(=N[C])[O])N=C([C]N=C([C][C]([C])[C])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C]C(=N[C]([C])C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O] 520.30495576 CNP0157956 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H11N-H]+;121.0838:[C8H11N]+;129.0688:[C9H5N+H]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C20H18N2O3]+H+ UHFFFAOYSA UHXALLLKQMDBPR 113.82212065149344 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 27 29 569 569_CNP0157956 0.9251996645044802
0.9000383300202661 InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1392.0;1492.0;1244.0;1144.0;1044.0;796.0;696.0;696.0;1392.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]([C][C]O[C]1[C][C]([C]([C]([C])O1)[O])[O])[C][C];217.1413:[C]([C][C]O[C]1[C][C]([C]([C]([C])O1)[O])[O])[C][C];233.1649:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];261.1596:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];262.1627:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];263.1658:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];279.1695:[C]([C][C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C])[O])[C]([C])[O] 520.303618368 CNP0280723 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA ZHLSFKRYXVZYFT 105.17483809540796 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0280723 0.8502351220262946
0.8952756706938815 InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3 708.0;808.0;708.0;1539.0;1668.0;708.0;1056.0;1244.0;1520.0;696.0;696.0;808.0;708.0;708.0;796.0;696.0;696.0;696.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];131.0506:[c]1[c][c][c]c([c]1)[C]([C])O[C];132.08:[C]([C])[C]([C]([C][O])O[C])[O];148.0764:[c]1[c][c][c]c([c]1)[C]([C][C][C])[O];170.1047:[C]([C])[C]1[C]([C])[C][C]([C]([O])O1)O[C];188.1431:[C]([C][C][C]OC([C][C])=O)[C][C]O[C];189.1464:[C]([C][C][C][O])[C][C]([C]([C])O[C])O[C];216.1374:[C]([C])[C]1[C]([C])[C]([C](C([C][C])([O])O1)O[C])[O];217.1413:[C]([C])[C]1[C]([C])[C]([C](C([C][C])([O])O1)O[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];234.1681:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];235.1722:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];261.1596:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;262.1627:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;263.1658:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;279.1695:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]([C]O[C])O[C])O[C]=O 520.3036183679999 CNP0191880 C29H44O8 91.0544:[C7H6]+H+;103.0545:[C8H8-H]+;105.0697:[C8H8]+H+;131.0506:[C9H8O-H]+;132.08:[C6H11O3]+H+;148.0764:[C10H12O]+;170.1047:[C9H14O3]+;188.1431:[C10H17O3+2H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H20O4]+;217.1413:[C11H20O4]+H+;233.1649:[C15H22O2-H]+;234.1681:[C15H22O2]+;235.1722:[C15H22O2]+H+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA WPMGNXPRKGXGBO 104.61829299410677 91.0544_6.2;103.0545_3.3;105.0697_10.0;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 18 29 569 569_CNP0191880 0.8637661563719885
0.8407951536470674 InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1392.0;1492.0;1256.0;1516.0;1492.0;796.0;696.0;696.0;1392.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C][C][C])[C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C][C][C])[C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C][C](C3=[C]C(=O)O[C]3)C12[C];234.1681:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];235.1722:[C]1[C][C]([C])C([C])([C]2[C][C][C]([C])[C]([C]12)[O])[C]([C])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C][C][C]([C])[C][O])C1([C])[C]([C][C][C]1[O])C2=[C]C(=O)O[C]2 520.3036183679999 CNP0345948 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H18O2+2H]+H+;234.1681:[C15H20O2+H]+H+;235.1722:[C15H24O2-H]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA TWYWVFKLDXGLSS 98.25192017571383 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0345948 0.8197991601991771
0.825467920831709 InChI=1S/C30H40N4O4/c1-7-20(4)26(34(5)6)30(37)33-25-27(22-11-9-8-10-12-22)38-23-15-13-21(14-16-23)17-18-31-28(35)24(19(2)3)32-29(25)36/h8-20,24-27H,7H2,1-6H3,(H,31,35)(H,32,36)(H,33,37) 696.0;796.0;708.0;665.0;1113.0;1308.0;1408.0;610.0;710.0;1521.0;1321.0;961.0;1001.0;1070.0;796.0;973.0;1013.0;1156.0;1256.0;1932.0;1013.0;1013.0;1113.0;1465.0;961.0 2 86.0965:[C]([C])[C]N([C])[C];87.0984:[C]([C])[C]N([C])[C];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N=[C][O])(=N[C])[O];114.0422:C([C]N=[C][O])(=N[C])[O];114.0913:[C]([C])[C]([C])[C]C(=[N])[O];115.0944:[C]([C])[C]([C])[C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[C](=[C])N=[C][C]([C]([C])[C])[N];129.0688:[C]([C])([C])[C]([C][O])N=[C][O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C](=[C])N=C([C]([C]([C])[C])N=[C][O])[O];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C]([C]([C])[C])[N])[O];217.1413:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];233.1649:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])N([C])[C])[O];234.1681:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])N([C])[C])[O];235.1722:[C]([C])[C]([C])[C](C(=N[C][C]c([c][c])[c])[O])N([C])[C];261.1596:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];262.1627:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];263.1658:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];279.1695:[C]([C])[C]([C])[C]C(=N[C]C(=N[C]([C]([C])[C])C(=N[C])[O])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C](C(=N[C]C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O])[N] 520.30495576 CNP0153207 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H4N2O2]+H+;114.0422:[C4H4N2O2+H]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H7N+2H]+H+;121.0838:[C7H8N2]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H12N2O2+H]+H+;216.1374:[C13H15N2O]+H+;217.1413:[C14H18NO]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H22N2O]+H+;261.1596:[C15H21N2O2]+;262.1627:[C15H21N2O2]+H+;263.1658:[C15H21N2O2+H]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C19H16N3O3]+H+ UHFFFAOYSA BZWMEIQEWGBBFN 96.4608417560096 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;148.0764_5.7;170.1047_18.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 25 29 569 569_CNP0153207 0.8491363228775232
0.8185653571913111 InChI=1S/C29H44O8/c1-15-10-21(30)25(33)26(36-15)37-18-6-8-27(2)17(12-18)4-5-20-24(27)22(31)13-28(3)19(7-9-29(20,28)34)16-11-23(32)35-14-16/h11,15,17-22,24-26,30-31,33-34H,4-10,12-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1[C][C]([C]([C]O1)[O])[O];120.0806:[C]([C])([C][C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C][C]([C]([C](O1)[O])[O])[O];170.1047:[C]1([C])[C][C][C]([C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C]([C]([C][C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C]([C]([C][C][C])[O])[O];216.1374:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C])[C]1[C][C]([C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3)[O] 520.3036183679999 CNP0183956 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA JWRCSUPQDJUOIK 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0183956 0.808230580278797
0.8185653571913111 InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];262.1627:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];263.1658:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];279.1695:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C]([C]C12[O])[O] 520.303618368 CNP0196406 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA IQOYEMCASBGLJD 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0196406 0.8091399819368494
0.8185653571913111 InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C])[C]1[C][C][C](C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3)[O] 520.3036183679999 CNP0300375 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA JFSXBMIFXZFKHD 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0300375 0.808334002785285
0.7780856126909168 InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3 1256.0;1516.0;1268.0;1616.0;1168.0;796.0;696.0;696.0;808.0;820.0;360.0;1856.0 2 113.0349:[C]([C])([C][C]([C][O])[O])[O];114.0422:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C])[C]([C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.1047:[C]1[C][C]([C][C]O[C]=O)[C]([C])[C]1[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C][C](C3=[C]C(=O)O[C]3)C12[C];234.1681:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];235.1722:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3 520.3036183679999 CNP0245553 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H10O3+H]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H11O3+2H]+H+;233.1649:[C15H18O2+2H]+H+;234.1681:[C15H20O2+H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+ UHFFFAOYSA WQMLFJWIKARBFW 90.92393691420988 113.0349_6.2;114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3 12 29 569 569_CNP0245553 0.7875823664419632
0.7714504062934352 InChI=1S/C29H44O8/c1-14-24(32)25(33)26(34)27(36-14)37-17-8-9-28(2)16(11-17)4-5-18-20-7-6-19(15-10-22(31)35-13-15)29(20,3)12-21(30)23(18)28/h10,14,16-21,23-27,30,32-34H,4-9,11-13H2,1-3H3 1856.0;1856.0;1268.0;1168.0;808.0;820.0;360.0;1256.0;1492.0;1616.0;796.0;696.0;696.0 2 91.0544:[C]1[C][C]([C])[C]([C])[C]1;105.0697:[C]1[C][C]([C])C([C])([C])[C]1;113.0349:[C]([C])([C][C]([C][O])[O])[O];114.0422:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C])[C]([C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];233.1649:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C][C][C][C]([C])[C]13;234.1681:[C]([C][C])[C][C]1[C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C];235.1722:[C]1[C][C](C(=[C][C]=O)[C])C2([C])[C][C]([C][C]([C])[C]12)[O];261.1596:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O];262.1627:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O];263.1658:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O] 520.3036183679999 CNP0093700 C29H44O8 91.0544:[C7H9-2H]+;105.0697:[C8H11-2H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H10O3+H]+H+;148.0764:[C6H11O4]+H+;233.1649:[C15H18O2+2H]+H+;234.1681:[C15H20O2+H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+ UHFFFAOYSA ZBZXEASWBSTNHG 90.14857353766452 91.0544_6.2;105.0697_10.0;113.0349_6.2;114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3 13 29 569 569_CNP0093700 0.7838945273480121
0.7615277779091882 InChI=1S/C29H44O8/c1-15-16(7-10-30)11-24(37-25(15)34)28(4,35)23-6-9-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,30,32-33,35-36H,5-11,13-14H2,1-4H3 1244.0;1144.0;808.0;1392.0;696.0;1268.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C][C][C]([C])C(=O)[O])[O];148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C])[C]([C])[C][C]([C]([C])[O])OC1=O;188.1431:[C]([C][C]([C][C][C]([C])[O])[C]([C])[C]=O)[O];216.1374:[C]([C][C]1[C][C](C([C])([C])[O])OC([C]1[C])=O)[O];217.1413:[C][C][C]C([C])([C]([C][C][C][C][O])O[C]=O)[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0230857 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H12O]+;170.1047:[C9H14O3]+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA IUYYKOCXIXIADY 88.98905532717835 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0230857 0.7777421201320249
0.7587803694490811 InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3 1244.0;1144.0;808.0;1392.0;960.0;1268.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C])([C][C]([C])[O])C(=O)[O];148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]([C])([C]([C][C][C]([C])[O])[C]([C])[O])[C]=O;216.1374:[C]1([C])[C]([C][C](C([C])([C])[O])OC1=O)[C]([C])[O];217.1413:[C][C][C]C([C])([C]([C][C][C]([C])[O])O[C]=O)[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0177684 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RPCTUYZLPGGPJD 88.66800428931064 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0177684 0.776931680760567
0.7578901712209316 InChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3 1244.0;1144.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 113.0349:[C]([C])C(=O)O[C][C][O];114.0422:[C]([C])C(=O)O[C][C][O];132.08:[C]([C])[C][C]([C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];216.1374:[C]([C])[C]1[C]([C])C(=O)O[C]1[C](C([C])([C])[O])[O];217.1413:[C]([C])[C][C]([C](C([C])([C][C][C])[O])[O])O[C]=O;233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0148429 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA QHMFBDXCUNQLMU 88.56397932571122 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0148429 0.7768183868658225
0.7537809545510356 InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3 1492.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]([C][C]([C][O])[O])[C]=O;132.08:[C]([C])([C][C][C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];216.1374:[C]1([C])[C]([C][C](C([C])([C])[O])[O])[C]([C])OC1=O;217.1413:[C][C][C]C([C])([C]([C][C][C]([C])O[C]=O)[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0228493 C29H44O8 114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA NEFYSBQJYCICOG 88.08379288971183 114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0228493 0.773558738665109
0.7537809545510356 InChI=1S/C29H44O8/c1-15-16(7-10-37-25(15)34)11-24(33)28(4,35)23-6-9-29(36)18-12-20(30)19-13-21(31)22(32)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,31-33,35-36H,5-11,13-14H2,1-4H3 1492.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]([C][C]([C][O])[O])[C]=O;132.08:[C]([C][C][C][C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];216.1374:[C]1[C][C]([C][C](C([C])([C])[O])[O])[C]([C])C(=O)O1;217.1413:[C][C][C]C([C])([C]([C][C][C][C]O[C]=O)[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0325394 C29H44O8 114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RIEJYAPWEYTGAC 88.08379288971183 114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0325394 0.772436252850526
0.711973245440519 InChI=1S/C29H44O8/c1-13-9-21(36-25(33)14(13)2)28(5,34)23-18(30)11-17-15-10-22-29(37-22)24(32)19(35-6)12-20(31)27(29,4)16(15)7-8-26(17,23)3/h13-19,21-24,30,32,34H,7-12H2,1-6H3 796.0;1044.0;1244.0;1044.0;1144.0;1144.0;1044.0;1044.0;1044.0;1144.0;1244.0;448.0 2 113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C])C(=O)O[C][C]([C])[O];170.1047:[C]1([C])[C][C]([C]([C])[O])OC([C]1[C])=O;216.1374:[C]1([C])[C][C](C([C])([C][C][O])[O])OC([C]1[C])=O;233.1649:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];234.1681:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];235.1722:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];261.1596:[C]1[C][C]2[C]([C][C]3[C](C2([C])[C]=O)O3)[C]4[C][C]([C]C14[C])[O];262.1627:[C]1[C][C]2[C]([C][C]3[C](C2([C])[C]=O)O3)[C]4[C][C]([C]C14[C])[O];263.1658:[C]1[C][C]2[C]([C][C]3C([C][O])([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];279.1695:[C]1[C][C]2[C]([C][C]3C4([C]([C]([C]C(C24[C])=O)O[C])[O])O3)[C][C]1 520.3036183679999 CNP0275075 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;170.1047:[C9H15O3-H]+;216.1374:[C11H18O4+H]+H+;233.1649:[C15H21O2]+;234.1681:[C15H21O2]+H+;235.1722:[C15H21O2+H]+H+;261.1596:[C16H21O3]+;262.1627:[C16H21O3]+H+;263.1658:[C16H23O3]+;279.1695:[C16H21O4+H]+H+ UHFFFAOYSA UIRURUXXWSKXCE 83.19831313826671 113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;216.1374_40.0;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 12 29 569 569_CNP0275075 0.7501708426118068
0.6376593580625012 InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3 1520.0;1256.0;1156.0;1256.0;1056.0;1156.0;1156.0;1056.0;1056.0;796.0;1256.0;1539.0 2 91.0544:[C](=[C])[C]([C])[C][C][C];113.0349:C([C])(=O)O[C][C]([C])[O];114.0422:C([C])(=O)O[C][C]([C])[O];148.0764:[C](=[C])C([C])([C][C][C]=C([C])[C])[O];170.1047:[C]([C])=C([C])C(=O)O[C][C]O[C][C];233.1649:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];234.1681:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];235.1722:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];261.1596:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];262.1627:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];263.1658:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];279.1695:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C][C]1[C]OC([C])=O)[O])[O] 520.3036183679999 CNP0180940 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;148.0764:[C10H14O-2H]+;170.1047:[C9H12O3+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H24O4-H]+ UHFFFAOYSA WKWBYQWUOKRHBL 74.51429289987597 91.0544_6.2;113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 12 29 569 569_CNP0180940 0.7183874683896122
0.6356104761056631 InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,21-25,32,34H,2,4,12-16H2,1,3,5-9H3 1256.0;1156.0;1256.0;1056.0;1156.0;1156.0;1056.0;1056.0;796.0;1256.0;1492.0 2 113.0349:C([C])(=O)O[C][C]([C])[O];114.0422:C([C])(=O)O[C][C]([C])[O];148.0764:[C](=[C])C([C])([C][C][C]C(=[C])[C])[O];170.1047:C([C])(=O)O[C]C([C])([C])[C][C][C][O];233.1649:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];234.1681:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];235.1722:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];261.1596:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];262.1627:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];263.1658:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];279.1695:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C][C]1[C]OC([C])=O)[O])[O] 520.303618368 CNP0147212 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H24O4-H]+ UHFFFAOYSA XCBRVAGJLFQTMN 74.27486884325585 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 11 29 569 569_CNP0147212 0.7141489337982846
0.6345360441146775 InChI=1S/C29H44O8/c1-16(2)6-7-20(30)26(5,33)19-9-11-28(35)18-12-21(31)29(36)13-22-27(34,14-23(32)37-22)15-25(29,4)17(18)8-10-24(19,28)3/h12,16-17,19-20,22,30,33-36H,6-11,13-15H2,1-5H3 1244.0;796.0;696.0;1044.0;1044.0;1144.0;1044.0;1244.0;1508.0;1144.0 2 113.0349:C1([C]C([C])([C]O1)[O])=O;114.0422:C1([C]C([C])([C]O1)[O])=O;148.0764:[C]1[C][C][C]C2([C][C][C]C12[C])[O];170.1047:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];261.1596:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O];317.116:[C]1[C][C]2C(=[C]C(C3([C][C]4C([C]C(=O)O4)([C]C23[C])[O])[O])=O)[C]([C]1)[O] 520.3036183679999 CNP0433501 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;188.1431:[C10H17O3+2H]+H+;261.1596:[C16H21O3]+;262.1627:[C16H21O3]+H+;263.1658:[C16H21O3+H]+H+;279.1695:[C16H23O4]+;317.116:[C17H19O6-2H]+ UHFFFAOYSA RDVMKAKTTQSMJI 74.14931506745843 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;188.1431_104.7;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;317.116_2.4 10 29 569 569_CNP0433501 0.7156489987156898
0.4807556648759064 InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3 1256.0;1244.0;1144.0;1856.0;1256.0;1156.0;1256.0;796.0;1639.0;1060.0 2 105.0697:[C]1[C][C]C(=[C])[C][C]1[C];113.0349:[C]([C])([C]C(=O)O[C])[O];114.0422:[C]([C])([C]C(=O)O[C])[O];132.08:[C]([C])([C]([C])[O])C(=O)O[C];148.0764:[C]1[C][C](C(=[C])[C][C]1[C])O[C][C];170.1047:[C]([C])[C][C]OC([C]([C])[C]([C])[O])=O;261.1596:[C](=[C])[C]1[C]([C]C([C])([C])[C][C]([C]C1([C])[C])[O])OC([C])=O;262.1627:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])[O])OC([C]([C])[C][C])=O;263.1658:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])[O])OC([C]([C])[C][C])=O;279.1695:C=1([C])[C][C]([C]([C])C([C])([C])C1[C][O])OC([C]([C])[C]([C])[O])=O 520.303618368 CNP0097863 C29H44O8 105.0697:[C8H11-2H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;261.1596:[C16H23O3-2H]+;262.1627:[C16H24O3-2H]+;263.1658:[C16H24O3-H]+;279.1695:[C16H25O4-2H]+ UHFFFAOYSA OKVOKMSHJWDUMH 56.17916207594752 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 10 29 569 569_CNP0097863 0.6386943974058282
0.326216809340022 InChI=1S/C29H44O8/c1-15(2)19(30)12-22(32)27(5,34)21-7-9-29(36)17-10-20(31)18-11-23-28(35,13-24(33)37-23)14-25(18,3)16(17)6-8-26(21,29)4/h10,15-16,18-19,21-23,30,32,34-36H,6-9,11-14H2,1-5H3 796.0;696.0;796.0;896.0;1044.0;1392.0;796.0;696.0;696.0;1044.0;1144.0;1144.0;1244.0;1044.0 2 113.0349:[C]1([C])[C]([C]C(=O)O1)[O];114.0422:[C]1([C])[C]([C]C(=O)O1)[O];120.0806:[C]([C][C]([C]([C])[O])[O])[O];121.0838:[C]([C][C]([C]([C])[O])[O])[O];132.08:[C]([C][C](C([C])([C])[O])[O])[O];148.0764:[C][C][C]1[C]=[C]C([C]([C])[C]1[C])=O;170.1047:[C]1[C][C]2C([C]C(=O)O2)([C][C]1[C])[O];188.1431:[C]([C])([C])[C]([C][C](C([C])([C][C])[O])[O])[O];189.1464:[C]([C])([C])[C]([C][C](C([C])([C][C])[O])[O])[O];216.1374:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C][C][O])[O])[O];217.1413:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C][C][O])[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O] 520.3036183679999 CNP0434437 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;120.0806:[C5H10O3+H]+H+;121.0838:[C5H10O3+2H]+H+;132.08:[C6H11O3]+H+;148.0764:[C10H12O]+;170.1047:[C9H12O3+H]+H+;188.1431:[C10H20O3]+;189.1464:[C10H20O3]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;279.1695:[C16H23O4]+ UHFFFAOYSA UCAGFQCTZONODQ 38.12037661281029 113.0349_6.2;114.0422_5.7;120.0806_337.8;121.0838_31.4;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;279.1695_3.8 14 29 569 569_CNP0434437 0.5559368987088645
0.2830877685104962 InChI=1S/C29H40N6OS/c1-32(2)25-8-6-24(7-9-25)31-29(37)30-14-26-13-21-10-11-34(26)19-23(21)18-33-15-20-12-22(17-33)27-4-3-5-28(36)35(27)16-20/h3-9,20-23,26H,10-19H2,1-2H3,(H2,30,31,37) 1549.0;1406.0;1158.0;1937.0;2037.0;305.0;305.0;1639.0;1439.0;696.0;1091.0;1191.0;696.0;696.0;1001.0 2 86.0965:[C]([C]N([C])[C])[C];91.0544:[c]([c][c])[c][C]([C])[C];103.0545:[C]([C])[C]N=[C][S];113.0349:[c][c]c([c])[N][C][S];114.0422:[c][c]c([c])[N][C][S];120.0806:[c]1[c][c][c][c]c1N([C])[C];121.0838:[c]1[c][c][c][c]c1N([C])[C];129.0688:[c]1[c][c][c]n2[C][C][C][C]c12;132.08:[c]1[c][c][c]n2[C][C][C][C]c12;148.0764:[c]1[c][c]c(n2[C][C][C][C]c12)=O;188.1431:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;189.1464:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;216.1374:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;217.1413:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;279.1695:[C]1[C][C]2[C][C]([C]N=[C][S])N1[C][C]2[C]N3[C][C][C][C][C]3 520.2984309000001 CNP0004114 C29H40N6OS 86.0965:[C5H9N+2H]+H+;91.0544:[C7H8-H]+;103.0545:[C4H6NS+2H]+H+;113.0349:[C5H5NS+H]+H+;114.0422:[C5H5NS+2H]+H+;120.0806:[C8H10N]+;121.0838:[C8H10N]+H+;129.0688:[C9H9N-2H]+;132.08:[C9H9N]+H+;148.0764:[C9H9NO]+H+;188.1431:[C12H15N2]+H+;189.1464:[C12H15N2+H]+H+;216.1374:[C13H16N2O]+;217.1413:[C13H16N2O]+H+;279.1695:[C15H24N3S]+H+ UHFFFAOYSA NEAZVCFXRYQFAR 33.08049138219631 86.0965_95.1;91.0544_6.2;103.0545_3.3;113.0349_6.2;114.0422_5.7;120.0806_337.8;121.0838_31.4;129.0688_2.2;132.08_8.6;148.0764_5.7;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;279.1695_3.8 15 29 569 569_CNP0004114 0.5550925792018565
0.231020713236083 InChI=1S/C29H44O8/c1-24(2,33)9-8-21(31)27(5,34)20-7-11-29(36)17-12-19(30)18-13-22-28(35,14-23(32)37-22)15-25(18,3)16(17)6-10-26(20,29)4/h12,16,18,20-22,31,33-36H,6-11,13-15H2,1-5H3 696.0;696.0;1144.0;796.0;1244.0;696.0;1244.0;1044.0;1392.0;796.0 2 113.0349:[C]1([C])[C]([C]C(=O)O1)[O];114.0422:[C]1([C])[C]([C]C(=O)O1)[O];148.0764:[C][C][C]1[C]=[C]C([C]([C])[C]1[C])=O;170.1047:[C]1[C][C]2C([C]C(=O)O2)([C][C]1[C])[O];188.1431:[C]([C][C](C([C])([C][C])[O])[O])C([C])([C])[O];189.1464:[C]([C][C](C([C])([C][C])[O])[O])C([C])([C])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];263.1658:[C][C][C](C([C])([C]1[C][C]C2(C(=[C])[C][C][C]C12[C])[O])[O])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O] 520.3036183679999 CNP0430830 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;148.0764:[C10H12O]+;170.1047:[C9H12O3+H]+H+;188.1431:[C10H20O3]+;189.1464:[C10H20O3]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;263.1658:[C16H25O3-2H]+;279.1695:[C16H23O4]+ UHFFFAOYSA KPRLZEATQBILFE 26.99614594274401 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;233.1649_57.1;234.1681_11.9;263.1658_14.3;279.1695_3.8 10 29 569 569_CNP0430830 0.5070302579025334
0.1908776949693902 InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3 1156.0;1244.0;1144.0;1492.0;1492.0;1256.0;1044.0;796.0;1060.0 2 105.0697:[C]1[C][C]C(=[C])[C][C]1[C];113.0349:[C]([C])([C]C(=O)O[C])[O];114.0422:[C]([C])([C]C(=O)O[C])[O];132.08:[C]([C])([C]([C])[O])C(=O)O[C];170.1047:[C]([C])[C][C]OC([C]([C])[C]([C])[O])=O;235.1722:[C]([C])[C]([C])[C][C](C(=C([C])[C])[C]([C])[C])OC([C])=O;262.1627:C([C])([C])=[C][C]([C]C([C])([C])[C]C(=[C])[C]([C])[O])OC([C])=O;263.1658:C=1([C])[C][C]([C]C([C])([C])C1[C][C])OC([C]([C])[C]([C])[O])=O;279.1695:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])OC([C])=O)OC([C][C])=O 520.303618368 CNP0085005 C29H44O8 105.0697:[C8H10-H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H15O3-H]+;235.1722:[C15H24O2-H]+;262.1627:[C16H23O3-H]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H23O4]+ UHFFFAOYSA NYZTVYMLRZLUBV 22.30519522871681 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;235.1722_3.1;262.1627_147.5;263.1658_14.3;279.1695_3.8 9 29 569 569_CNP0085005 0.49040595450309893
0.1589935641218343 InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)25(34-21)16(6)23(31)14(4)24(32)17(7)29-20(10)28(33)19(9)26(35-29)18(8)27(12-2,36-28)37-29/h14,16-20,24,26,32-33H,11-12H2,1-10H3 1504.0;1680.0;1780.0;1915.0;1244.0;696.0;1504.0;1056.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])C([C][C])(O[C][O])[O];170.1047:[C]([C])(C([C]([C])c([c][C])o)=O)[C][O];188.1431:[C]([C])C([C][C])(OC([C][C])([C][C])[O])[O];216.1374:[C]([C])C1([C]([C])[C]([C]([C])C([C][C])([O])O1)[O])[O];217.1413:[C]([C])C1([C]([C])[C]([C]([C])C([C][C])([O])O1)[O])[O];263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0241161 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H13O3]+H+;188.1431:[C10H18O3+H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA DZCOUGLKWPXZPW 18.579344686741575 105.0697_10.0;132.08_8.6;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;263.1658_14.3;279.1695_3.8 8 29 569 569_CNP0241161 0.47522144224795265
0.1285912358762525 InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3 1244.0;1604.0;1592.0;1492.0;1504.0;1392.0;1404.0;1504.0 2 91.0544:[C](=[C])[C]=[C][C][C][C];113.0349:C([C])(=O)O[C][C][C][O];114.0422:C([C])(=O)O[C][C][C][O];216.1374:[C]([C])[C][C][C]C(=O)O[C][C]=[C][C](O[C])[O];233.1649:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];234.1681:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];235.1722:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];279.1695:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C]([C]([C][C]OC([C])=O)[O])[O] 520.303618368 CNP0199153 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;216.1374:[C11H17O4+2H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;279.1695:[C16H24O4-H]+ UHFFFAOYSA DFOVJJUJVJRZRW 15.026651602125373 91.0544_6.2;113.0349_6.2;114.0422_5.7;216.1374_40.0;233.1649_57.1;234.1681_11.9;235.1722_3.1;279.1695_3.8 8 29 569 569_CNP0199153 0.45804671204339825
0.1041620233032525 InChI=1S/C29H44O8/c1-16(2)13-21(33)34-15-29-12-9-20-27(5,6)10-8-11-28(20,7)25(29)24-23(35-17(3)31)22(19(29)14-30)26(37-24)36-18(4)32/h14,16,19-20,22-26H,8-13,15H2,1-7H3 1244.0;1144.0;1492.0;1044.0;1392.0;1392.0 2 113.0349:C([C])(=O)O[C]O[C][C];114.0422:C([C])(=O)O[C]O[C][C];170.1047:[C]([C])([C])[C]C(=O)O[C][C][C][C]=O;233.1649:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C];234.1681:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C];235.1722:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C] 520.303618368 CNP0436312 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;170.1047:[C9H13O3]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+ UHFFFAOYSA YSEYGFXBBKGQLJ 12.171952650464366 113.0349_6.2;114.0422_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1 6 29 569 569_CNP0436312 0.43922081609558583
0.0957180501974 InChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3 1056.0;1156.0;1915.0;1056.0;1056.0;708.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])([C]([C][C])[O])[C]([O])[O];170.1047:[C]([C])C([C]([C])[C]([C]([C])[C]=O)[O])=O;216.1374:[C]1([C])[C]([C]([C])C([C][C])([O])OC1([C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C])C([C][C])([O])OC1([C][C])[O])[O];279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])[C]([C]([C])[C]([C][C])[O])[O] 520.303618368 CNP0229131 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H11O3]+H+;170.1047:[C9H14O3]+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;279.1695:[C16H23O4]+ UHFFFAOYSA LEPZJIOTHLJGCD 11.185224113836355 105.0697_10.0;132.08_8.6;170.1047_18.6;216.1374_40.0;217.1413_5.2;279.1695_3.8 6 29 569 569_CNP0229131 0.4433350672545292
0.0856161463633768 InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3 1915.0;1044.0;1044.0;1244.0;696.0;808.0;708.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];113.0349:[C]([C])([C]=O)[C]O[C]=O;114.0422:[C]([C])([C]=O)[C]O[C]=O;132.08:[C]([C])[C]([C]([C])C(=O)[O])[O];170.1047:[C]([C])(C([C][C])=O)[C]([C]([C])[C]=O)[O];263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0260641 C29H44O8 105.0697:[C8H11-2H]+;113.0349:[C5H5O3]+;114.0422:[C5H5O3]+H+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA NBQRYMOOBSMQSG 10.004756499557246 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;263.1658_14.3;279.1695_3.8 7 29 569 569_CNP0260641 0.4376270338144641
0.0779217872689686 InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3 1915.0;1244.0;696.0;808.0;696.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])[C]([C]([C])C(=O)[O])[O];170.1047:[C]([C])C([C]([C])[C]([C][C])O[C]=O)=O;263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0246034 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RYEAMXLZTCITDA 9.105624823705083 105.0697_10.0;132.08_8.6;170.1047_18.6;263.1658_14.3;279.1695_3.8 5 29 569 569_CNP0246034 0.4330029054624803
0.0591007734807625 InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3 708.0;808.0;1244.0;796.0;1392.0 2 113.0349:C1(=[C]C(=O)O[C]1)[C][O];114.0422:C1(=[C]C(=O)O[C]1)[C][O];132.08:[C]([C])[C]([C]OC([C])=O)[O];170.1047:[C]([C][C][C][C])[C]([C]OC([C])=O)[O];263.1658:[C]1[C][C][C]([C])[C]2[C][C]C([C]OC([C])=O)([C]([C])C12[C])[O] 520.303618368 CNP0135854 C29H44O8 113.0349:[C5H4O3]+H+;114.0422:[C5H4O3+H]+H+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+ UHFFFAOYSA CQEKWFACITVTKT 6.906277293782162 113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;263.1658_14.3 5 29 569 569_CNP0135854 0.4170926747422824
0.0485425745486355 InChI=1S/C29H44O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,17-18,21-24,26-27,32H,1,10,12-15H2,2-8H3 1244.0;1504.0;1404.0;1504.0;1504.0 2 91.0544:[C](=[C])[C]=[C][C][C][C];113.0349:C([C])(=O)O[C][C][C][O];114.0422:C([C])(=O)O[C][C][C][O];263.1658:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C][C]([C][C]OC([C])=O)[O];279.1695:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C][C]([C][C](OC([C])=O)[O])[O] 520.3036183679999 CNP0299697 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;263.1658:[C16H24O3-H]+;279.1695:[C16H24O4-H]+ UHFFFAOYSA SISPBFQULSGJCZ 5.672488880303638 91.0544_6.2;113.0349_6.2;114.0422_5.7;263.1658_14.3;279.1695_3.8 5 29 569 569_CNP0299697 0.4111637537748055
0.0195826896999383 InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) 1504.0;1404.0;1492.0 2 113.0349:C([C])(=O)O[C]O[C][C];114.0422:C([C])(=O)O[C]O[C][C];317.116:[C][C][C][C]1O[C](C([C]C(=O)[O])([C]([C])OC([C])=O)O1)OC([C])=O 520.303618368 CNP0138244 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;317.116:[C14H19O8+H]+H+ UHFFFAOYSA LKZQUBWXZWHULP 2.2883538955693674 113.0349_6.2;114.0422_5.7;317.116_2.4 3 29 569 569_CNP0138244 0.39527218626330507
1.0 InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,18H,2,4,6,8H2,1H3/p-1 1877.0;1713.0;1713.0;753.0;1613.0;1877.0;1977.0;796.0;696.0;460.0;360.0 2 79.0208:[c]([c])c([c])c=O;91.0546:[c]([c])[c][c]c([c])[C];105.0442:[c]([c])c([c][c][c])c=O;130.0643:[c]1[c][c][c]c2c1[C][C][C]n2;197.0768:[C]([C])OC(c(c=O)c(n[C][C][C])[O-])=O;217.0884:[C]([C])OC([c]c(c([c][c])[c]c([c])[C][C])=O)=O;218.0977:[C]([C])OC([c]c(c([c][c])[c]c([c])[C][C])=O)=O;243.092:[C]([C])OC([c]c(n1[C][C][C]c2[c][c][c][c]c21)[O-])=O;245.1082:[C]([C])OC([c]c(n1[C][C][C]c2[c][c][c][c]c21)[O-])=O;255.0905:[C]([C])OC(c1c(c2[c][c][c]c3[C][C][C]n(c32)[c]1)=O)=O;256.0985:[C]([C])OC(c1c(c2[c][c][c]c3[C][C][C]n(c32)[c]1)=O)=O 272.09283150791003 CNP0027647 C15H14NO4- 79.0208:[C5H2O]+H+;91.0546:[C7H5+H]+H+;105.0442:[C7H3O+H]+H+;130.0643:[C9H9N-H]+;197.0768:[C9H11NO4]+;217.0884:[C13H12O3]+H+;218.0977:[C13H12O3+H]+H+;243.092:[C14H14NO3-H]+;245.1082:[C14H14NO3]+H+;255.0905:[C15H14NO3-H]+;256.0985:[C15H14NO3]+ UHFFFAOYSA NPYNQXKLKVFHIM 647.2817211658306 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 11 13 572 572_CNP0027647 1.0
0.9864297128943844 InChI=1S/C18H12N2O/c21-18-15(14-5-1-2-6-17(14)20-18)11-12-7-8-16-13(10-12)4-3-9-19-16/h1-11H,(H,20,21) 2185.0;1465.0;448.0;653.0;1684.0;1977.0;961.0;1061.0;360.0;460.0 2 79.0208:[c]([c])[C]=[C][C][O];91.0546:[c]1[c][c]c([C])[c][c]1;130.0643:[c]1[c][c]nc2[c][c][c][c]c12;197.0768:[c]1[c][c]nc2[c][c]c([c]c12)[C]=[C]C(=[N])[O];217.0884:[c]1[c][c]nc2[c][c]c([c]c12)[C]=C3c([c])[c]N=[C]3;218.0977:[c]1[c][c]nc2[c][c]c([c]c12)[C]=[C]c([c])[c][c][c];243.092:[c]1[c][c]c([C]=[C]c2[c][c]c3c([c][c][c]n3)[c]2)c([c]1)[N];245.1082:[c]1[c][c]c([C]=[C]c2[c][c]c3c([c][c][c]n3)[c]2)c([c]1)[N];255.0905:[c]1[c][c]c2C(=[C]c3[c][c]c4c([c][c][c]n4)[c]3)[C]=Nc2[c]1;256.0985:[c]1[c][c]c2C(=[C]c3[c][c]c4c([c][c][c]n4)[c]3)[C]=Nc2[c]1 272.094963004 CNP0397795 C18H12N2O 79.0208:[C5H3O]+;91.0546:[C7H4+2H]+H+;130.0643:[C9H6N+H]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H7N2+H]+H+;218.0977:[C16H10N+H]+H+;243.092:[C17H11N2]+;245.1082:[C17H11N2+H]+H+;255.0905:[C18H10N2]+H+;256.0985:[C18H10N2+H]+H+ UHFFFAOYSA NRUSUSGSMWNSBP 638.4979223713933 79.0208_303.7;91.0546_247.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0397795 0.9865222054767335
0.9841064409355414 InChI=1S/C9H11N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1,4-5,9,11,13H,10H2,(H,12,16)(H,14,17)(H,18,19)/p+3 1001.0;958.0;958.0;1058.0;961.0;1061.0;360.0;460.0 2 130.0643:C([C][N+]=[C][O])(=N[C][N+])[O];197.0768:C1(=[C][C]=O)C(=[N+][C]([C]([N+]1)[N])C(=[N])[O])[O];217.0884:C(=[C]C(C([O])=O)=O)(C(=[N+])[O])[N+][C][N][C][N+];218.0977:C(=[C]C(C([O])=O)=O)(C(=[N+])[O])[N+][C][N][C][N+];243.092:[C](=[C]C(C([O])=O)=O)[N+][C]1[C](C(=N[C]([N+])[N]1)[O])[N+];245.1082:[C](=[C]C(C([O])=O)=O)[N+][C]1[C](C(=N[C]([N+])[N]1)[O])[N+];255.0905:C1(=[C]C(C([O])=O)=O)[C]=[N+][C]2[C]([N+]1)[N][C]([N+])N=C2[O];256.0985:C1(=[C]C(C([O])=O)=O)[C]=[N+][C]2[C]([N+]1)[N][C]([N+])N=C2[O] 272.09784780827 CNP0101044 C9H14N5O5+3 130.0643:[C4H8N3O2]+;197.0768:[C7H9N4O3]+;217.0884:[C7H12N4O4]+H+;218.0977:[C7H12N4O4+H]+H+;243.092:[C8H13N5O4]+;245.1082:[C8H13N5O4+H]+H+;255.0905:[C9H12N5O4]+H+;256.0985:[C9H12N5O4+H]+H+ UHFFFAOYSA WDBAJJIOXHBVFT 636.9941108991371 130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0101044 0.9716622197125429
0.931038006527156 InChI=1S/C16H17O2P/c17-19(18-13-14-11-12-14,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14H,11-13H2 724.0;364.0;992.0;1092.0;1240.0;1440.0;644.0;544.0 2 138.9917:[c]1[c][c][c]c([c]1)[P](=O)[O];197.0768:[c]1[c][c][c]c([c]1)[P](=O)O[C][C]2[C][C]2;217.0884:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C];218.0977:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C];243.092:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C][C];245.1082:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C][C];255.0905:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C]3[C][C]3;256.0985:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C]3[C][C]3 272.09661641400004 CNP0037815 C16H17O2P 138.9917:[C6H5O2P-H]+;197.0768:[C10H12O2P+H]+H+;217.0884:[C13H12OP+H]+H+;218.0977:[C13H12OP+2H]+H+;243.092:[C15H15OP]+H+;245.1082:[C15H15OP+2H]+H+;255.0905:[C16H17OP-H]+;256.0985:[C16H17OP]+ UHFFFAOYSA QNGRWNJDDFYXJF 602.6438833357014 138.9917_163.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0037815 0.9374526053545434
0.9309941645396476 InChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2 2206.0;1842.0;753.0;653.0;753.0;653.0;843.0;743.0 2 91.0546:[c]([c][c])[c]-[c][c][c];197.0768:[c]([c][c])[c]-c1[c][c]c(n2[C][C][C][C]c12)=O;217.0884:[c]1[c][c]sc1-[c]c2[C]3[C][C]([C][N][C]3)[C]n2;218.0977:[c]1[c][c]sc1-[c]c2[C]3[C][C]([C][N][C]3)[C]n2;243.092:[c]1[c][c]sc1-c([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2;245.1082:[c]1[c][c]sc1-c([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2;255.0905:[c]1[c][c]sc1-c2[c][c][c]n3[C][C]4[C][C]([C][N][C]4)c23;256.0985:[c]1[c][c]sc1-c2[c][c][c]n3[C][C]4[C][C]([C][N][C]4)c23 272.098334132 CNP0006900 C15H16N2OS 91.0546:[C7H5+H]+H+;197.0768:[C13H11NO]+;217.0884:[C12H14N2S-H]+;218.0977:[C12H14N2S]+;243.092:[C14H16N2S-H]+;245.1082:[C14H16N2S]+H+;255.0905:[C15H16N2S-H]+;256.0985:[C15H16N2S]+ UHFFFAOYSA XSEHVHDBJGYDGF 602.6155052185675 91.0546_247.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0006900 0.9481438882315453
0.8679188200734943 InChI=1S/C18H12N2O/c19-12-14-8-4-10-16-15(14)9-5-11-17(16)20-18(21)13-6-2-1-3-7-13/h1-11H,(H,20,21) 1937.0;1729.0;713.0;1784.0;448.0;1584.0;1684.0;1450.0;360.0;460.0 2 79.0208:[c]([c])c([c])[C][O];91.0546:[c]1[c][c][c]c([c])[c]1;105.0442:[c]1[c][c][c]c([c]1)[C][O];130.0643:[c]1[c][c][c]c([c]1)[C]=N[c][c];197.0768:[c]1[c][c]c2c([c][c][c]c2N=[C][O])c1C#N;217.0884:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2[c][c][c];218.0977:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2[c][c][c];243.092:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)[C];255.0905:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)C#N;256.0985:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)C#N 272.094963004 CNP0263137 C18H12N2O 79.0208:[C5H4O-H]+;91.0546:[C7H4+2H]+H+;105.0442:[C7H6O-H]+;130.0643:[C9H5N+2H]+H+;197.0768:[C12H7N2O+H]+H+;217.0884:[C16H10N]+H+;218.0977:[C16H10N+H]+H+;243.092:[C18H10N+2H]+H+;255.0905:[C18H10N2]+H+;256.0985:[C18H10N2+H]+H+ UHFFFAOYSA PHHRIVAUDVQIFC 561.7879876893883 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0263137 0.9117580000606117
0.8661140213536225 InChI=1S/C18H12N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10,12,19H 1877.0;1596.0;653.0;1224.0;653.0;1967.0;796.0;696.0;843.0;743.0 2 79.0208:[c]([c])[c][c][C]=O;91.0546:[c]1[c][c]c([c][c]1)[C];105.0442:[c]1[c][c]c([c][c]1)[C]=O;130.0643:[c]1[c][c]c2[C]([C])[C][N]c2[c]1;197.0768:[c]1[c][c]c2c([c]1)N3[C]=[C][C]C(=C3C2=O)[N];217.0884:[c]1[c][c]c2c([c]1)N3[C]=[C][C]4c([c])[c][N]C4=C3[C]2;243.092:[c]1[c][c]c2[C]3[C]=[C]N(c4[c][c][c][c][c]4)[C]=C3[N]c2[c]1;245.1082:[c]1[c][c]c2[C]3[C]=[C]N(c4[c][c][c][c][c]4)[C]=C3[N]c2[c]1;255.0905:[c]1[c][c]c2[C]3[C]=[C]N4c5[c][c][c][c]c5[C]C4=C3[N]c2[c]1;256.0985:[c]1[c][c]c2[C]3[C]=[C]N4c5[c][c][c][c]c5[C]C4=C3[N]c2[c]1 272.094963004 CNP0018660 C18H12N2O 79.0208:[C5H2O]+H+;91.0546:[C7H4+2H]+H+;105.0442:[C7H4O]+H+;130.0643:[C9H7N]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H9N2]+;243.092:[C17H12N2-H]+;245.1082:[C17H12N2]+H+;255.0905:[C18H12N2-H]+;256.0985:[C18H12N2]+ UHFFFAOYSA FDSYNUNNVYJDHT 560.6197744676317 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0018660 0.9151630673398766
0.7983896594659683 InChI=1S/C15H16N2OS/c18-15(10-5-6-10)17-8-7-11(9-17)14-16-12-3-1-2-4-13(12)19-14/h1-4,10-11H,5-9H2 1691.0;1186.0;1191.0;1291.0;1396.0;1596.0;843.0;743.0 2 130.0643:[C]1[C][C]([C][N]1)c([n])s;197.0768:[C]1[C][C]1C(N2[C][C][C]([C]2)c([n])s)=O;217.0884:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C])n2;218.0977:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C])n2;243.092:[c]1[c][c]c2c([c]1)sc([C]([C])[C][N][C][C]3[C][C]3)n2;245.1082:[c]1[c][c]c2c([c]1)sc([C]([C])[C][N][C][C]3[C][C]3)n2;255.0905:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C][C]4[C][C]4)n2;256.0985:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C][C]4[C][C]4)n2 272.098334132 CNP0014161 C15H16N2OS 130.0643:[C5H7N2S+2H]+H+;197.0768:[C9H12N2OS]+H+;217.0884:[C12H11N2S+H]+H+;218.0977:[C12H11N2S+2H]+H+;243.092:[C14H14N2S]+H+;245.1082:[C14H14N2S+2H]+H+;255.0905:[C15H16N2S-H]+;256.0985:[C15H16N2S]+ UHFFFAOYSA GBWBDNCBIASPQG 516.7830329401334 130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0014161 0.8665320277436945
0.2750705745831539 InChI=1S/C18H12N2O/c1-21-15-10-11-7-9-20-14-5-3-2-4-12(14)13-6-8-19-17(15)16(13)18(11)20/h2-10H,1H3 2549.0;2548.0;2450.0;2242.0;653.0;1224.0;2650.0 2 79.0208:[c]([c][c]O[C])[c];91.0546:[c]([c][c][c][c][c])[c];105.0442:[c]1[c]c([c][c][c]1)O[C];130.0643:[c]([c])c([c][c][c][n])[c][c][c];197.0768:[c]1[c][c]c2c(c([c]c3[c][c]nc32)O[C])n1;217.0884:[c]1[c][c]c2c3[c][c]n[c]c3c4[c][c][c]n4c2[c]1;218.0977:[c]1[c][c]c2c([c][c])c([c])c3c([c][c]n3c2[c]1)[c] 272.094963004 CNP0287380 C18H12N2O 79.0208:[C5H4O-H]+;91.0546:[C7H5+H]+H+;105.0442:[C7H4O]+H+;130.0643:[C9H6N+H]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H8N2]+H+;218.0977:[C16H9N+2H]+H+ UHFFFAOYSA YXPUKIVVULSJNK 178.04815495825784 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7 7 13 572 572_CNP0287380 0.5729433411116447
1.0 InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19) 2450.0;1224.0;1574.0;1674.0;753.0;1326.0;1574.0;2077.0;1326.0;1226.0;2242.0;1877.0;2185.0;2142.0;1326.0;1001.0;1101.0;1977.0;1226.0;653.0;1629.0;958.0;1353.0;961.0;961.0;1061.0;1001.0;2036.0;753.0;653.0;653.0;1058.0;1224.0;1224.0;1324.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]([C])[c][c][c][c];81.0693:c([C])([c])c([C])[c];89.0376:[c]1[c][c][c][c]c1[C];91.0544:[c]1[c][c][c][c]c1[C];102.0466:[n]c(n([C])c=O)[O];103.0542:c1([C])[c][c][c][c]c1[C];104.0497:[c]1[c][c]c([c]c1[C])[n];105.0448:c1([c])c([c])n[c][c]n1;117.0561:c1([C])[c][c]c([c]c1[C])[n];118.0645:c1([C])[c][c]c([c]c1[C])[n];128.0491:c([c][n])(n([C])c([n])[O])=O;129.0465:[c]([C])[c]c1c([c])n[c][c]n1;130.0388:[c]([C])[c]c1[c]n[c]c(n1)[n];130.0651:[c]([C])c([C])[c]c([c][c])n[c];131.0669:c1([C])[c]c(c([c]c1[C])[n])[n];142.0536:[c]1[c]c2c([c]c1[C])n[c][c]n2;143.0603:[c]1[c]c2c([c]c1[C])n[c][c]n2;145.0756:[c]([C])c([C])[c]c1[c]n[c][c]n1;153.0432:c1(c(c(n([C])c(n1)[O])=O)[n])[n];157.0724:c1([C])[c]c2c([c]c1[C])n[c][c]n2;163.0275:[c]1[c]nc2c(n1)nc(nc2=O)[O];169.0469:[c]1[c]c2c([c]c1[C])n[c]c(c=O)n2;169.0766:c1([C])[c]c2c([c]c1[C])n[c]c([c])n2;170.071:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];171.0746:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];172.0879:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];185.0571:[c]1[c]c2c([c]c1[C])nc([c]n2)n[c][O];197.0817:c1([C])[c][c]c([c]c1[C])n[c][c]c(n[C])=O;198.0656:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];199.0707:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];200.081:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];215.0824:c1([C])[c]c2c([c]c1[C])nc([c]n2)nc([n])[O];216.0769:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];217.0805:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];218.0869:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];225.0659:c1([C])[c]c2c([c]c1[C])nc3c(c(n[c]n3)=O)n2;226.0616:[c]1[c]c2c([c]c1[C])nc3c(c(nc(n3)[O])=O)n2;239.0922:c1([C])[c]c2c([c]c1[C])nc3c(c(n([C])[c]n3)=O)n2;240.0942:c1([C])[c]c2c([c]c1[C])nc3c(c(n([C])[c]n3)=O)n2;243.075:c1([C])[c]c2c([c]c1[C])nc3c(c(nc(n3)[O])=O)n2 256.096025624 CNP0313530 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H8]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;102.0466:[C3H4N2O2+H]+H+;103.0542:[C8H8-H]+;104.0497:[C7H5N]+H+;105.0448:[C6H2N2+2H]+H+;117.0561:[C8H8N-H]+;118.0645:[C8H8N]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C8H5N2]+;130.0388:[C7H4N3]+;130.0651:[C9H8N]+;131.0669:[C8H8N2-H]+;142.0536:[C9H5N2]+H+;143.0603:[C9H5N2+H]+H+;145.0756:[C9H7N2+H]+H+;153.0432:[C5H4N4O2]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6HN4O2+H]+H+;169.0469:[C10H5N2O]+;169.0766:[C11H8N2]+H+;170.071:[C10H8N3]+;171.0746:[C10H8N3]+H+;172.0879:[C10H8N3+H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C12H11N2O-2H]+;198.0656:[C11H9N3O-H]+;199.0707:[C11H9N3O]+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H8N4O2]+;217.0805:[C10H8N4O2]+H+;218.0869:[C10H8N4O2+H]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA VKQQRZQKCNYGNQ 849.4983675214668 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 40 46 574 574_CNP0313530 1.0
0.9993065768664546 InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16) 2450.0;2450.0;2550.0;1326.0;1731.0;1224.0;1529.0;1226.0;1226.0;1326.0;2551.0;1226.0;1226.0;2551.0;1226.0;1326.0;1226.0;1326.0;1447.0;1224.0;1226.0;1629.0;1646.0;1531.0;810.0;1226.0;1326.0;1586.0;222.0;665.0;665.0;765.0;460.0;1225.0;1225.0;1225.0;1048.0;653.0;843.0;743.0;405.0 2 77.0375:[c]([c][c])[c][c][c];89.0376:[c]([c][c])[c][c][c][c];91.0544:[c]([c][c])[c][c][c][c];102.0466:C([C])(=O)O[N][c][n];103.0542:C([C])(=O)O[N][c][n];104.0497:[c]1[c][c]nc([c][c])[c]1;105.0448:[c]([c])c1[c]n[c]n1[C];115.0534:C([C])(=O)O[N][c]n[C];116.0491:C([C])(=O)O[N][c]n[C];117.0561:C([C])(=O)O[N][c]n[C];118.0645:[c]1[c][c]c([c])[c]c1n[C];128.0491:[c]1[c][c]nc2[c][c][c][c]c12;129.0465:C([C])(=O)O[N]c([n])n[C];130.0388:[c]1[c]c([c]c(c1n[C])[n])[n];130.0651:C([C])(=O)O[N]c([n])n[C];131.0669:C([C])(=O)O[N]c([n])n[C];142.0536:[c]1[c][c]nc2[c][c][c]c(c12)[n];143.0603:[c]1[c][c]nc2[c][c][c]c(c12)[n];145.0756:[c]1[c][c][c]c2c1n([C])c(n2)[N];153.0432:C([C])(=O)O[N]c1n[c][c]n1[C];157.0724:[c]1[c][c]nc2[c][c]c([c]c12)n[C];163.0275:[c]([c])c1[c]nc([N]OC([C])=O)n1;169.0469:[c]1[c]c([c]c2c1n([C])c(n2)[N])n[c];169.0766:[c]([c][c])c1[c][c][c]c2c1n[c]n2[C];170.071:[c]1[c][c]nc2[c][c]c3c(c12)n[c]n3;171.0746:[c]1[c][c]nc2[c][c]c(c(c12)[n])n[C];172.0879:[c]1[c][c]nc2[c][c]c(c(c12)[n])n[C];185.0571:[c]1[c][c]nc2[c][c][c]c(c12)n[c][N][O];197.0817:[c]1[c][c]nc2[c][c]c3c(c12)nc([N])n3[C];198.0656:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;199.0707:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;200.081:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;215.0824:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3[C];216.0769:[c]1[c][c]c([c])c2c1n([C])c(n2)[N]OC([C])=O;217.0805:[c]1[c][c]c([c])c2c1n([C])c(n2)[N]OC([C])=O;218.0869:[c]1[c]c([c]c2c1n([C])c(n2)[N]OC([C])=O)[n];225.0659:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3;226.0616:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C]=O)n3;239.0922:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3[C];240.0942:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3[C];243.075:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]OC([C])=O)n3 256.096025624 CNP0256545 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;102.0466:[C3H4N2O2+H]+H+;103.0542:[C3H4N2O2+2H]+H+;104.0497:[C7H5N]+H+;105.0448:[C6H5N2]+;115.0534:[C4H7N2O2]+;116.0491:[C4H7N2O2]+H+;117.0561:[C4H7N2O2+H]+H+;118.0645:[C8H6N+H]+H+;128.0491:[C9H5N]+H+;129.0465:[C4H7N3O2]+;130.0388:[C7H5N3-H]+;130.0651:[C4H7N3O2]+H+;131.0669:[C4H7N3O2+H]+H+;142.0536:[C9H5N2]+H+;143.0603:[C9H5N2+H]+H+;145.0756:[C8H6N3]+H+;153.0432:[C6H7N3O2]+;157.0724:[C10H8N2]+H+;163.0275:[C7H6N3O2-H]+;169.0469:[C9H7N4-2H]+;169.0766:[C11H8N2]+H+;170.071:[C10H5N3+2H]+H+;171.0746:[C10H8N3]+H+;172.0879:[C10H8N3+H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C11H9N4]+;198.0656:[C10H6N4O]+;199.0707:[C10H6N4O]+H+;200.081:[C10H6N4O+H]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C11H10N3O2]+;217.0805:[C11H10N3O2]+H+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C11H6N4O2]+;239.0922:[C13H12N4O-H]+;240.0942:[C13H12N4O]+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA ZNLLBBZONQYLII 848.9093057015184 77.0375_66.6;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 41 46 574 574_CNP0256545 0.5627172068671868
0.9717557200178316 InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19) 1834.0;1224.0;958.0;1058.0;710.0;1266.0;2185.0;1115.0;1015.0;915.0;1713.0;1713.0;1977.0;1613.0;1323.0;1571.0;2285.0;1877.0;610.0;1263.0;1629.0;2036.0;958.0;958.0;961.0;1584.0;958.0;958.0;1058.0;1015.0;1224.0;1224.0;1324.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]([C])[c][c][c][c];81.0693:c([C])([c])c([C])[c];89.0376:[c]1[c][c][c][c]c1[C];91.0544:[c]1[c][c][c][c]c1[C];103.0542:c1([C])[c][c][c][c]c1[C];104.0497:[c]1[c]c([c][c]c1[C])[n];105.0448:c1([c])[c]n([C])[c]-[c]n1;116.0491:c1([C])[c][c]c([c]c1[C])[n];117.0561:c1([C])[c][c]c([c]c1[C])[n];118.0645:c1([C])[c][c]c([c]c1[C])[n];128.0491:n([c]n[C])c(n[c][O])=O;129.0465:[c]([C])c([C])[c][c]c([c])n[c];130.0388:c1([c])c([c])n([C])c(-[c]n1)[n];130.0651:[c]([C])c([C])[c][c]c([c])n[c];131.0669:c1([C])[c]c(c([c]c1[C])[n])[n];142.0536:c1([C])[c]c([c][c]c1[C])n[c]-[c];143.0603:[c]([C])[c]c1c([c])n[c]-[c]n1[C];145.0756:[c]([C])[c]c1[c]n[c]-c([n])n1[C];153.0432:c1(-c(c(nc(n1)=O)[O])[n])n[C];157.0724:c1([C])[c]c([c][c]c1[C])n[c]-[c][n];163.0275:[c]1[c]nc2-c(nc(nc2[O])=O)n1;169.0469:c1([C])[c]c([c][c]c1[C])nc(-[c])[c][O];170.071:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)[n];171.0746:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)[n];172.0879:c1([C])[c]c2c([c]c1[C])n([C])[c]-[c]n2;185.0571:c1([c])c([c])n([C])c2-c([c]nc(n2)=O)n1;198.0656:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;199.0707:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;200.081:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;215.0824:c1([C])[c]c2c([c]c1[C])nc(-c(c([n])[O])n2)[n];216.0769:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];217.0805:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];218.0869:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];225.0659:c1([C])[c]c2c([c]c1[C])nc3-c([c]nc(n3)=O)n2;226.0616:[c]1[c]c2c([c]c1[C])nc3-c(c(nc(n3)=O)[O])n2;239.0922:c1([C])[c]c2c([c]c1[C])n([C])c3-c([c]nc(n3)=O)n2;240.0942:c1([C])[c]c2c([c]c1[C])n([C])c3-c([c]nc(n3)=O)n2;243.075:c1([C])[c]c2c([c]c1[C])nc3-c(c(nc(n3)=O)[O])n2 256.096025624 CNP0302507 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H8]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;103.0542:[C8H8-H]+;104.0497:[C7H5N]+H+;105.0448:[C6H4N2]+H+;116.0491:[C8H8N-2H]+;117.0561:[C8H8N-H]+;118.0645:[C8H8N]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C9H8N-H]+;130.0388:[C7H5N3-H]+;130.0651:[C9H8N]+;131.0669:[C8H8N2-H]+;142.0536:[C10H8N]+;143.0603:[C9H8N2-H]+;145.0756:[C8H7N3]+;153.0432:[C5H4N4O2]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6HN4O2+H]+H+;169.0469:[C11H9NO-2H]+;170.071:[C10H8N3]+;171.0746:[C10H8N3]+H+;172.0879:[C11H11N2]+H+;185.0571:[C9H4N4O]+H+;198.0656:[C11H8N3O]+;199.0707:[C11H8N3O]+H+;200.081:[C11H8N3O+H]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H8N4O2]+;217.0805:[C10H8N4O2]+H+;218.0869:[C10H8N4O2+H]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA KPDQZGKJTJRBGU 825.5048977847956 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;103.0542_999.0;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 38 46 574 574_CNP0302507 0.6444179719050362
0.9705528249140688 InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3 1225.0;1573.0;1773.0;1170.0;1674.0;1224.0;1989.0;665.0;348.0;348.0;448.0;853.0;973.0;1890.0;1073.0;1989.0;448.0;665.0;2297.0;1224.0;1478.0;1729.0;1378.0;2298.0;1070.0;1170.0;2197.0;970.0;970.0;1125.0;1225.0;1278.0;1070.0;1324.0;1224.0;1224.0;1025.0;610.0;820.0;720.0;405.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:[c]1[c][c]c([c])[c][c]1;91.0544:[c]1[c][c]c([c])[c][c]1;102.0466:n([c][N][C])c(=O)o;103.0542:[c]1[c][c]c([c][c])[c][c]1;104.0497:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([c])c([c]n[c]1)-[c][n];115.0534:n([c]N([C])[C])c(=O)o;116.0491:[c]1[c][c]c2[c][c]nc2[c]1;117.0561:[c]1[c][c]c2[c][c]nc2[c]1;118.0645:[c]1[c][c]c2[c][c]nc2[c]1;128.0491:n1[c]oc(nc1[N][C])=O;129.0465:[n]c(nc(=O)o)N([C])[C];130.0388:[c]1[c][c]c([c]-c([n])o)[c][c]1;130.0651:[n]c(nc(=O)o)N([C])[C];131.0669:[c]([c])c1c([c])c([c]n1)-[c][n];142.0536:n1[c]oc(nc1N([C])[C])=O;143.0603:[c]1[c][c]c2c([c]nc2[c]1)-[c][n];145.0756:c1([c]n[c][c]1)-[c]n[c]N([C])[C];153.0432:c1(-[c])nc(nc(=O)o1)N([C])[C];157.0724:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c];163.0275:c1([c]n[c][c]1)-c2n[c]nc(=O)o2;169.0469:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c])o;169.0766:[c]1[c][c]c([c]-[c]n[c]N([C])[C])[c][c]1;170.071:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c][n];171.0746:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c][n];172.0879:[c]([c])c1[c]c([c]n1)-[c]n[c]N([C])[C];185.0571:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c][n])o;197.0817:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc([n])[N][C];198.0656:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c]nc=O;199.0707:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c]nc=O;200.081:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c][N][C])o;215.0824:[c]1[c][c]c2c([c]nc2[c]1)-c(nc([n])[N][C])o;216.0769:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];217.0805:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];218.0869:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];225.0659:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)[N][C];226.0616:[c]1[c][c]c2c([c]nc2[c]1)-c3nc(nc(=O)o3)[N];239.0922:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)N([C])[C];240.0942:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)N([C])[C];243.075:[c]1[c][c]c2c([c]nc2[c]1)-c3nc(nc(=O)o3)[N][C] 256.096025624 CNP0294777 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H4]+H+;91.0544:[C7H4+2H]+H+;102.0466:[C3H3N2O2+2H]+H+;103.0542:[C8H5+H]+H+;104.0497:[C7H6N]+;105.0448:[C6H3N2+H]+H+;115.0534:[C4H6N2O2]+H+;116.0491:[C8H6N]+;117.0561:[C8H6N]+H+;118.0645:[C8H6N+H]+H+;128.0491:[C4H3N3O2+2H]+H+;129.0465:[C4H6N3O2]+H+;130.0388:[C8H4NO]+;130.0651:[C4H6N3O2+H]+H+;131.0669:[C8H5N2+H]+H+;142.0536:[C5H6N3O2+H]+H+;143.0603:[C9H6N2]+H+;145.0756:[C8H8N3-H]+;153.0432:[C6H6N3O2]+H+;157.0724:[C10H6N2+2H]+H+;163.0275:[C7H2N3O2+2H]+H+;169.0469:[C10H6N2O-H]+;169.0766:[C11H10N2-H]+;170.071:[C10H6N3+H]+H+;171.0746:[C10H6N3+2H]+H+;172.0879:[C10H10N3]+;185.0571:[C10H6N3O]+H+;197.0817:[C11H9N4]+;198.0656:[C11H6N3O+H]+H+;199.0707:[C11H6N3O+2H]+H+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H9N4O2-H]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C11H6N4O2]+;239.0922:[C13H12N4O-H]+;240.0942:[C13H12N4O]+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA FEEXVFKEKVBIFH 824.4830403578493 77.0375_66.6;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 41 46 574 574_CNP0294777 0.5252645304269242
0.9471037434815264 InChI=1S/C13H12N4O2/c1-7-10-11(14-13(19)16-15-7)8-5-3-4-6-9(8)17(2)12(10)18/h3-6H,1-2H3,(H2,14,16,19) 653.0;1834.0;753.0;1539.0;1439.0;1439.0;1363.0;1934.0;1396.0;753.0;1396.0;1158.0;1078.0;1661.0;1078.0;1178.0;1278.0;1001.0;568.0;753.0;653.0;653.0;1058.0;511.0;611.0;1224.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:[c]([c])c([c][c][c])[c];104.0497:[c]1[c][c][c]c([c]1)n[C];116.0491:[c]1[c][c][c]c([c]1)n([C])[c];117.0561:[c]1[c][c][c]c([c]1)n([C])[c];118.0645:[c]1[c][c][c]c([c]1)n([C])[c];130.0388:[c]1[c][c]c([c][c]1)[c][c]c=O;131.0669:[c]([c])c(c([c][c])n[C])[c][N];142.0536:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;153.0432:C=1([C])c([c][N]C(=NN1)[O])c=O;157.0724:[c]1[c][c]c2c([c]1)n([C])[c][c]c2[N];163.0275:C=1([C])c([c][N]C(=NN1)[O])c([n])=O;169.0469:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;169.0766:[c]1[c][c]c2c([c]1)n([C])[c]c([C][C])[c]2;170.071:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;171.0746:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;172.0879:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;185.0571:[c]1[c][c]c([c][c]1)c2[c][C]=NN=C([N]2)[O];197.0817:[c]1[c][c]c2c([c]1)n([C])c(c(C([C])=[N])[c]2)=O;198.0656:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];199.0707:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];200.081:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];215.0824:[c]1[c][c]c(c([c]1)[n])c2[c]C([C])=NN=C([N]2)[O];216.0769:[c]1[c][c]c2c([c]1)n([C])c([c]c2[N]C(=[N])[O])=O;217.0805:[c]1[c][c]c2c([c]1)n([C])c([c]c2[N]C(=[N])[O])=O;218.0869:C=1([C])c2c(c([c])[c]n([C])c2=O)[N]C(=NN1)[O];225.0659:[c]1[c][c]c2c([c]1)nc(c3C([C])=NN=[C][N]c23)=O;226.0616:[c]1[c][c]c2c([c]1)nc(c3[C]=NN=C([N]c23)[O])=O;239.0922:[c]1[c][c]c2c([c]1)n([C])c(c3C([C])=NN=[C][N]c23)=O;240.0942:[c]1[c][c]c2c([c]1)n([C])c(c3C([C])=NN=[C][N]c23)=O;243.075:[c]1[c][c]c2c([c]1)nc(c3C([C])=NN=C([N]c23)[O])=O 256.096025624 CNP0060720 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H4]+H+;104.0497:[C7H7N-H]+;116.0491:[C8H7N-H]+;117.0561:[C8H7N]+;118.0645:[C8H7N]+H+;130.0388:[C9H4O+H]+H+;131.0669:[C8H8N2-H]+;142.0536:[C10H7N]+H+;153.0432:[C6H5N3O2+H]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6H5N4O2-2H]+;169.0469:[C11H7NO]+;169.0766:[C12H10N]+H+;170.071:[C11H7NO]+H+;171.0746:[C11H7NO+H]+H+;172.0879:[C11H7NO+2H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C12H10N2O-H]+;198.0656:[C11H9N3O-H]+;199.0707:[C11H9N3O]+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C11H9N3O2]+H+;217.0805:[C11H9N3O2+H]+H+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA VWBXQBCRUIDGOK 804.5630839610266 77.0375_66.6;89.0376_40.9;104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;130.0388_27.6;131.0669_39.0;142.0536_31.9;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 31 46 574 574_CNP0060720 0.5184254117732374
0.8298242990439769 InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19) 348.0;1629.0;348.0;1729.0;1201.0;2034.0;1101.0;1201.0;710.0;2077.0;1553.0;1453.0;1353.0;1861.0;1661.0;405.0;2077.0;1466.0;1774.0;2077.0;1977.0;1877.0;1684.0;1586.0;1684.0;1584.0;1584.0;1226.0;1324.0;1224.0;1224.0;1584.0;2244.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c]([c])c([c])[C][C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0844:[c]([c])c([c][c])[C][C];102.0466:n([c][O])c(n[C])=O;104.0497:[c]([c])c([c][c])[C][C][n];115.0534:[C]([C])nc(n[c][O])=O;116.0491:[C]([C])nc(n[c][O])=O;118.0645:[c]1[c][c][c]c([c]1)[C][C][n];128.0491:[C]([C][c])nc(n[c][O])=O;129.0465:[c]1[c][c][c]c([c]1)[C][C]n[c];130.0651:[c]1[c][c][c]c([c]1)[C][C]n[c];131.0669:[c]1[c][c][c]c([c]1)[C][C]n[c];143.0603:[c]1[c][c][c]c([c]1)[C][C]n[c][n];145.0756:[c]1[c][c][c]c([c]1)[C][C]n[c][n];153.0432:c12c(c(nc(n1)=O)[O])n[c]n2;157.0724:[c]([c])c([c])[C][C]nc1[c]n[c]n1;163.0275:[C]([C])n(c1c([c][O])n[c]n1)c=O;169.0766:[C]([C])n1c(c(c(nc1=O)[O])[n])[n];170.071:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;171.0746:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;172.0879:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;185.0571:[C]([C][c][c])n1c2c([c]nc1=O)n[c]n2;197.0817:[c]1[c][c][c]c([c]1)[C][C]n2[c][c][c]nc2=O;198.0656:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;199.0707:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;200.081:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;215.0824:[c]1[c][c][c]c([c]1)[C][C]n2[c][c]c(nc2=O)[O];216.0769:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;217.0805:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;218.0869:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;225.0659:[c]([c])c([c][c])[C][C]n1c2c([c]nc1=O)n[c]n2;226.0616:[c]1[c][c][c]c([c]1)[C][C]n([c]c([c][O])n[c])c=O;239.0922:[c]1[c][c][c]c([c]1)[C][C]n2c3c([c]nc2=O)n[c]n3;240.0942:[c]1[c][c][c]c([c]1)[C][C]n2c3c([c]nc2=O)n[c]n3;243.075:[c]([c])c([c][c])[C][C]n1c2c(c(nc1=O)[O])n[c]n2 256.096025624 CNP0380305 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H7+H]+H+;91.0544:[C7H7]+;95.0844:[C7H8+2H]+H+;102.0466:[C3H3N2O2+2H]+H+;104.0497:[C7H8N-2H]+;115.0534:[C4H5N2O2+H]+H+;116.0491:[C4H5N2O2+2H]+H+;118.0645:[C8H9N-H]+;128.0491:[C5H5N2O2+2H]+H+;129.0465:[C9H9N-2H]+;130.0651:[C9H9N-H]+;131.0669:[C9H9N]+;143.0603:[C9H9N2-2H]+;145.0756:[C9H9N2]+;153.0432:[C5H3N4O2+H]+H+;157.0724:[C9H9N3-2H]+;163.0275:[C7H7N3O2-2H]+;169.0766:[C6H6N4O2+2H]+H+;170.071:[C10H10N3-2H]+;171.0746:[C10H10N3-H]+;172.0879:[C10H10N3]+;185.0571:[C9H6N4O-H]+;197.0817:[C12H8N2O]+H+;198.0656:[C10H7N4O-H]+;199.0707:[C10H7N4O]+;200.081:[C10H7N4O]+H+;215.0824:[C12H10N2O2]+H+;216.0769:[C10H9N4O2-H]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C13H11N2O2-H]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H11N4O2]+ UHFFFAOYSA NWGXLQKHTDLHSS 704.9343873675039 77.0375_66.6;81.0693_21.4;91.0544_185.5;95.0844_19.5;102.0466_36.2;104.0497_218.8;115.0534_20.5;116.0491_223.6;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 36 46 574 574_CNP0380305 0.5523851766923068
0.7941098655164509 InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 696.0;1324.0;348.0;1191.0;1091.0;696.0;1968.0;1325.0;1772.0;1325.0;1225.0;853.0;1225.0;1529.0;1730.0;1574.0;1574.0;1530.0;1325.0;1784.0;448.0;1784.0;1684.0;1584.0;1584.0;1224.0;1224.0;1324.0;665.0;653.0;460.0;360.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([C])[c][c];91.0544:[c]1[c]c([C])[c][c][c]1;102.0466:[c]1[c]c([C])[c][c]c1[C];103.0542:[c]1[c]c([C])[c][c]c1[C];105.0448:[c]1[c][c][c][c]c1[C]=O;115.0534:[c]1[c]c([C])[c][c]c1[C][c];130.0388:[c]1[c]c([C])[c][c]c1C([c])=O;142.0536:[c]([C]C(=O)[O-])n([C])[c][C]=O;143.0603:[c]1[c]c([C])[c][c]c1C([c][c])=O;145.0756:[c]1[c]c([C])[c][c]c1C([c][c])=O;153.0432:[c]1[c]c([C]C(=O)[O-])nc1[C]=O;157.0724:[c]1[c]c([C])[c][c]c1C([c][c][c])=O;163.0275:[c]1[c]c([C]C(=O)[O-])nc1C([c])=O;169.0469:[c]1[c]c([C])[c][c]c1C(c([c][c])[n])=O;169.0766:[c]1[c]c([C])[c][c]c1C([c][c][c][c])=O;170.071:[c]1[c]c([C])[c][c]c1C([c][c][c][c])=O;171.0746:[c]1[c]c([C])[c][c]c1C(c([c][c])[n])=O;172.0879:[c]1[c]c([C])[c][c]c1C(c([c])n[C])=O;185.0571:[c]1[c]c([C][C]=O)n([C])c1C(c([c])[c])=O;197.0817:[c]1[c]c([C])[c][c]c1C(c2[c][c][c]n2[C])=O;198.0656:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;199.0707:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;200.081:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;215.0824:[c]([c][c][C])[c]C(c1[c][c]c([C][C]=O)n1[C])=O;216.0769:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;217.0805:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;218.0869:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;225.0659:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2)=O;226.0616:[c]1[c][c][c][c]c1C(c2[c][c]c([C]C(=O)[O-])n2)=O;239.0922:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2[C])=O;240.0942:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2[C])=O 256.09791688791 CNP0341581 C15H14NO3- 77.0375:[C6H4]+H+;81.0693:[C6H7+H]+H+;91.0544:[C7H7]+;102.0466:[C8H7-H]+;103.0542:[C8H7]+;105.0448:[C7H4O]+H+;115.0534:[C9H7]+;130.0388:[C9H7O-H]+;142.0536:[C6H5NO3+2H]+H+;143.0603:[C10H8O-H]+;145.0756:[C10H8O]+H+;153.0432:[C7H4NO3+2H]+H+;157.0724:[C11H9O]+;163.0275:[C8H4NO3]+H+;169.0469:[C11H9NO-2H]+;169.0766:[C12H9O]+;170.071:[C12H9O]+H+;171.0746:[C11H9NO]+;172.0879:[C11H11NO-H]+;185.0571:[C11H9NO2-2H]+;197.0817:[C13H12NO-H]+;198.0656:[C12H10NO2-2H]+;199.0707:[C12H10NO2-H]+;200.081:[C12H10NO2]+;215.0824:[C13H12NO2]+H+;216.0769:[C12H10NO3]+;217.0805:[C12H10NO3]+H+;218.0869:[C12H10NO3+H]+H+;225.0659:[C14H11NO2]+;226.0616:[C13H8NO3]+;239.0922:[C15H14NO2-H]+;240.0942:[C15H14NO2]+ UHFFFAOYSA UPSPUYADGBWSHF 674.5950343889166 77.0375_66.6;81.0693_21.4;91.0544_185.5;102.0466_36.2;103.0542_999.0;105.0448_114.2;115.0534_20.5;130.0388_27.6;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8 32 46 574 574_CNP0341581 0.4775947156013361
0.6520783550603957 InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3 796.0;696.0;696.0;796.0;696.0;696.0;708.0;708.0;696.0;696.0;708.0;796.0;1256.0;796.0;808.0;696.0;1044.0;360.0;708.0;460.0;1144.0;1244.0;796.0;360.0;460.0;448.0 2 104.0497:C([C])(=O)O[C][C][O];116.0491:C([C])(=O)O[C]([C])[C][O];117.0561:C([C])(=O)O[C]([C])[C][O];118.0645:C([C])(=O)O[C]([C])[C][O];128.0491:[C]=[C][C]([C]OC([C])=O)[O];129.0465:[C]=[C][C]([C]OC([C])=O)[O];130.0651:[C]([C])([C][C]OC([C])=O)[O];131.0669:[C]([C])([C][C]OC([C])=O)[O];142.0536:[C]=[C][C]([C]([C])OC([C])=O)[O];143.0603:[C]=[C][C]([C]([C])OC([C])=O)[O];145.0756:[C]([C])[C][C]([C][O])OC([C])=O;153.0432:[C](=[C])[C]1[C](C(=O)O[C]([C])[C])O1;163.0275:[C](=[C][C])[C]1[C](C(=O)O[C]([C])[C])O1;169.0469:[C](=[C][C][O])[C]1[C](C(=O)O[C][C])O1;169.0766:[C]=[C][C]([C]([C][C][C])OC([C])=O)[O];171.0746:[C](=[C][C][O])[C]1[C](C(=O)O[C][C])O1;185.0571:[C]([C][C]OC([C])=O)OC([C]1[C]O1)=O;197.0817:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)[O];199.0707:[C](=[C][C]([C]OC([C])=O)[O])[C]1[C]([C]=O)O1;215.0824:[C]1=[C][C]([C]([C][C]([C])OC([C]2[C]1O2)=O)[O])[O];217.0805:[C]([C][C]([C][O])OC([C])=O)OC([C]1[C]O1)=O;218.0869:[C]([C][C]([C][O])OC([C])=O)OC([C]1[C]O1)=O;225.0659:[C](=[C])[C]1[C](C(=O)O[C]([C])[C][C]OC([C])=O)O1;239.0922:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;240.0942:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;243.075:[C]1=[C][C]([C]([C][C]OC([C]2[C]1O2)=O)OC([C])=O)[O] 256.094688232 CNP0211225 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H10O4-H]+;169.0766:[C9H14O3-H]+;171.0746:[C8H10O4]+H+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA GITGKBOJRJGOIP 553.9394981198895 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0211225 0.4316464549293115
0.6506611905633416 InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3 796.0;696.0;696.0;796.0;696.0;696.0;796.0;1060.0;696.0;696.0;708.0;796.0;1256.0;708.0;808.0;696.0;708.0;360.0;708.0;460.0;1144.0;1244.0;796.0;360.0;460.0;448.0 2 104.0497:C([C])(=O)O[C][C][O];116.0491:C([C])(=O)O[C][C]([C])[O];117.0561:C([C])(=O)O[C][C]([C])[O];118.0645:C([C])(=O)O[C][C]([C])[O];128.0491:[C]([C])([C])OC([C]1[C]O1)=O;129.0465:[C]([C])([C])OC([C]1[C]O1)=O;130.0651:[C]([C])([C])OC([C]1[C]O1)=O;131.0669:C([C])(=O)O[C]([C])[C]([C])[O];142.0536:[C]=[C][C]([C]([C])[O])OC([C])=O;143.0603:[C]=[C][C]([C]([C])[O])OC([C])=O;145.0756:[C]([C])[C][C]([C]OC([C])=O)[O];153.0432:[C](=[C])[C]1[C](C(=O)O[C]([C])[C])O1;163.0275:[C](=[C])[C]1[C](C(=O)O[C]([C])[C][C])O1;169.0469:[C](=[C][C]OC([C])=O)[C]1[C]([C]=O)O1;169.0766:[C]=[C][C]([C]([C][C][C])[O])OC([C])=O;171.0746:[C](=[C][C]([C][O])OC([C])=O)[C]1[C]O1;185.0571:[C](=[C][C]OC([C])=O)[C]1[C](C(=O)[O])O1;197.0817:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)[O];199.0707:[C](=[C][C]([C][O])OC([C])=O)[C]1[C]([C]=O)O1;215.0824:[C]1=[C][C]([C]([C][C]([C])OC([C]2[C]1O2)=O)[O])[O];217.0805:[C]([C][C]([C]OC([C])=O)[O])OC([C]1[C]O1)=O;218.0869:[C]([C][C]([C]OC([C])=O)[O])OC([C]1[C]O1)=O;225.0659:[C](=[C][C]OC([C])=O)[C]1[C](C(=O)O[C]([C])[C])O1;239.0922:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;240.0942:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;243.075:[C]1=[C][C]([C]([C][C]OC([C]2[C]1O2)=O)[O])OC([C])=O 256.094688232 CNP0240047 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H14O3-H]+;171.0746:[C8H10O4]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA FGKZKXGAWZPSOJ 552.7356191931327 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0240047 0.4315916399999784
0.6490851372532355 InChI=1S/C12H16O6/c1-6(13)12-9(5-11(15)18-12)17-8-3-4-10(14)16-7(8)2/h3-4,6-9,12-13H,5H2,1-2H3 796.0;1168.0;696.0;696.0;796.0;360.0;360.0;360.0;460.0;796.0;1156.0;1616.0;796.0;1044.0;1068.0;960.0;1044.0;808.0;708.0;708.0;1144.0;1244.0;808.0;360.0;460.0;448.0 2 104.0497:[C]([C])([C]O[C]=O)[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C]OC([C])=O)[O];117.0561:[C]([C])([C]OC([C])=O)[O];118.0645:[C]([C])([C]OC([C])=O)[O];128.0491:[C]1=[C][C]([C]([C])OC1=O)[O];129.0465:[C]([C])([C]1[C][C]C(=O)O1)[O];130.0651:[C]([C])([C]1[C][C]C(=O)O1)[O];131.0669:[C]([C])([C]1[C][C]C(=O)O1)[O];142.0536:[C]1=[C][C]([C]([C])OC1=O)O[C];143.0603:[C]([C])[C]O[C]1[C]C(=O)O[C]1;145.0756:[C]([C])([C][C]([C][C]=O)O[C])[O];153.0432:[C]1=[C][C]([C]([C])OC1=O)O[C][C];169.0469:[C]=[C][C]O[C]1[C]C(=O)O[C]1[C][O];169.0766:[C]([C])[C]1[C]([C]C(=O)O1)O[C][C][C];171.0746:[C]([C])([C]1[C]([C]C(=O)O1)O[C][C])[O];185.0571:[C]([C])([C]O[C]1[C]C(=O)O[C]1)O[C]=O;197.0817:[C]1=[C][C]([C]([C])OC1=O)O[C][C][C]([C])[O];199.0707:[C]1=[C][C]([C]([C])OC1=O)O[C][C]C(=O)[O];215.0824:[C]1=[C][C]([C]([C])OC1=O)O[C][C]([C]([C])[O])[O];217.0805:[C]([C])([C]O[C]1[C]C(=O)O[C]1[C][O])O[C]=O;218.0869:[C]([C])([C]O[C]1[C]C(=O)O[C]1[C][O])O[C]=O;225.0659:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C];239.0922:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][C];240.0942:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][C];243.075:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][O] 256.094688232 CNP0185565 C12H16O6 104.0497:[C4H6O3+H]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H11O4]+;185.0571:[C8H9O5]+;197.0817:[C10H14O4-H]+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA BRMROXXXIVEVKO 551.3967644790707 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0185565 0.43057196750914956
0.6216960621677461 InChI=1S/C13H12N4O2/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19) 305.0;1061.0;2037.0;853.0;623.0;2037.0;1729.0;523.0;1629.0;1729.0;973.0;1729.0;1530.0;1731.0;1729.0;1584.0;1584.0;1584.0;1584.0;1784.0;1224.0;1224.0;1224.0;1584.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:N(=[C][O])[N][C][O];102.0466:C([c])(=N[N][C][O])[O];104.0497:[N]=C([N]N=[C][O])[O];105.0448:[c]1[c]c([c][c]n1)[C]=[N];115.0534:[c]([c])C(=N[N][C][O])[O];116.0491:C([c])(=N[N]C(=[N])[O])[O];117.0561:[c]1[c][c][c]c([c]1)N=[C][N];128.0491:[c]([c])C(=N[N]C(=[N])[O])[O];129.0465:[c]([c])C(=N[N]C(=[N])[O])[O];130.0388:[c]1[c][c][c]c([c]1)N=[C][N][N];142.0536:c([c])([c])C(=N[N]C(=[N])[O])[O];153.0432:[c][c]c([c])C(=N[N]C(=[N])[O])[O];163.0275:[c][c]c([c][c])C(=N[N]C(=[N])[O])[O];169.0766:[c]([c][c]C(=N[N]C(=[N])[O])[O])n[c];185.0571:[c]1[c][c][c]c([c]1)N=C([N]N=[C][c][c])[O];198.0656:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c([c])[c])[O];199.0707:[c]([c])[c]N=C([N]N=[C]c1[c][c]n[c][c]1)[O];200.081:[c]([c])[c]N=C([N]N=[C]c1[c][c]n[c][c]1)[O];215.0824:[c]([c])c([c])N=C([N]N=[C]c1[c][c]n[c][c]1)[O];216.0769:[c]1[c][c][c]c([c]1)N=C([N]N=C(c([c])[c])[O])[O];217.0805:[c]([c])[c]N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O];218.0869:[c]([c])[c]N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O];225.0659:[c]([c])c([c][c])N=C([N]N=[C]c1[c][c]n[c][c]1)[O];239.0922:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c2[c][c]n[c][c]2)[O];240.0942:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c2[c][c]n[c][c]2)[O];243.075:[c]([c])c([c][c])N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O] 256.096025624 CNP0032477 C13H12N4O2 77.0375:[C6H5]+;89.0376:[C2H3N2O2+H]+H+;102.0466:[C3H3N2O2+2H]+H+;104.0497:[C2H3N3O2+2H]+H+;105.0448:[C6H3N2+H]+H+;115.0534:[C4H4N2O2+2H]+H+;116.0491:[C3H3N3O2+2H]+H+;117.0561:[C7H5N2]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C4H4N3O2+2H]+H+;130.0388:[C7H4N3]+;142.0536:[C5H5N3O2+2H]+H+;153.0432:[C6H6N3O2]+H+;163.0275:[C7H7N3O2-2H]+;169.0766:[C6H6N4O2+2H]+H+;185.0571:[C10H7N3O]+;198.0656:[C11H8N3O]+;199.0707:[C10H7N4O]+;200.081:[C10H7N4O]+H+;215.0824:[C11H8N4O+2H]+H+;216.0769:[C11H10N3O2]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H11N4O2]+ UHFFFAOYSA FISFUBWOMGVREQ 528.1297899060246 77.0375_66.6;89.0376_40.9;102.0466_36.2;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0388_27.6;142.0536_31.9;153.0432_52.3;163.0275_20.0;169.0766_90.4;185.0571_21.9;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 27 46 574 574_CNP0032477 0.43275749156029664
0.6182825656571772 InChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3 1332.0;448.0;348.0;1060.0;960.0;960.0;1056.0;1056.0;1156.0;1256.0;1320.0;1420.0;448.0;708.0;896.0;1156.0;1056.0;1060.0;1056.0;808.0;1156.0;448.0;1772.0;808.0;360.0;460.0;448.0 2 77.0375:[C]([C])=[C][c][c][c];104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C]([C]([c])[O])[O])[O];117.0561:[C]([C])([C]([C]([c])[O])[O])[O];118.0645:[C]([C])([C]([C]([c])[O])[O])[O];128.0491:[C]([C])[C]([C]([c][c][O])[O])[O];129.0465:[C]([C])[C]([C]([c][c][O])[O])[O];130.0651:[C]([C])[C]([C]([c][c][O])[O])[O];131.0669:[C]([C])[C]([C]([c][c][O])[O])[O];142.0536:[C]([C])[C]([C]([c]c([c])[O])[O])[O];143.0603:[C]([C])[C]([C]([c]c([c])[O])[O])[O];153.0432:[C]([C])=[C]c1[c]c([c]c(=O)o1)[O];163.0275:[C]([C])=[C]c1[c][c]c([C][O])c(=O)o1;169.0469:[C](=[C])c1[c]c(c([C][O])c(=O)o1)[O];169.0766:[C]([C])=[C][c][c]c([c][C]([C][O])[O])[O];171.0746:[C]([C])([C]([C]([c]c([c][c])[O])[O])[O])[O];185.0571:c1([C])[c]c(c([C]([C][O])[O])c(=O)o1)[O];197.0817:[C](=[C])[c][c]c([c][C]([C]([C]([C])[O])[O])[O])[O];199.0707:[C]([C])[C]([C](c1c([c][c]oc1=O)[O])[O])[O];215.0824:[C](=[C])c([c]c([c][C]([C]([C]([C])[O])[O])[O])[O])o;217.0805:[C]([C])([C]([C](c1c([c][c]oc1=O)[O])[O])[O])[O];218.0869:[C]([C])([C]([C](c([c][O])c(=O)o[c][C])[O])[O])[O];225.0659:[C](=[C])c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];239.0922:[C]([C])=[C]c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];240.0942:[C]([C])=[C]c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];243.075:[C](=[C])c1[c]c(c([C]([C]([C]([C])[O])[O])[O])c(=O)o1)[O] 256.094688232 CNP0353476 C12H16O6 77.0375:[C6H5]+;104.0497:[C4H9O3-H]+;105.0448:[C4H9O3]+;116.0491:[C5H9O3-H]+;117.0561:[C5H9O3]+;118.0645:[C5H9O3]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H7O3+H]+H+;163.0275:[C9H6O3]+H+;169.0469:[C8H6O4+2H]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H11O4]+;185.0571:[C8H7O5+H]+H+;197.0817:[C10H13O4]+;199.0707:[C9H9O5+H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA MQOYRGFPFLMMGH 525.2300301927561 77.0375_66.6;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 27 46 574 574_CNP0353476 0.4275170512979085
0.5980581902534792 InChI=1S/C12H16O6/c1-4(13)9-11-8(12(15)18-9)6-3-7(14)16-5(2)10(6)17-11/h4-6,8-11,13H,3H2,1-2H3 796.0;1516.0;1056.0;1156.0;1504.0;708.0;708.0;808.0;1628.0;1244.0;1392.0;1416.0;796.0;796.0;1156.0;696.0;1156.0;808.0;708.0;708.0;1392.0;1492.0;808.0;360.0;460.0;448.0 2 104.0497:[C]([C])([C]O[C]=O)[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C][O])OC([C])=O;117.0561:[C]([C])([C][O])OC([C])=O;118.0645:[C]([C])([C]([C]O[C])[O])[O];128.0491:[C]1([C])[C]([C][C]C(=O)O1)[O];129.0465:[C]1([C])[C]([C][C]C(=O)O1)[O];130.0651:[C]1([C])[C]([C][C]C(=O)O1)[O];131.0669:[C]([C])([C][C]([C][C]=O)[O])[O];142.0536:[C]12[C]C(=O)O[C][C]1O[C][C]2;143.0603:[C]([C])([C]OC([C][C][C])=O)[O];145.0756:[C]([C])([C]([C]O[C][C][C])[O])[O];153.0432:[C]1([C])[C]2[C]([C]C(=O)O1)[C][C]O2;169.0469:[C]([C])([C]1[C]2[C]([C][C]O2)C(=O)O1)[O];169.0766:[C]1([C])[C]2[C]([C]C(=O)O1)[C][C]([C])O2;171.0746:[C]([C])([C]1[C]2[C]([C][C]O2)C(=O)O1)[O];185.0571:[C]12[C]C(=O)O[C][C]1O[C][C]2C(=O)[O];197.0817:[C]([C])([C]1[C]2[C]([C][C]([C][C])O2)C(=O)O1)[O];199.0707:[C]1([C])[C]2[C]([C]C(=O)O1)[C]([C]O2)C(=O)[O];215.0824:[C]([C])([C]1[C]2[C]([C][C]([C]([C])[O])O2)C(=O)O1)[O];217.0805:[C]([C])([C]([C]O[C][C]([C])O[C]=O)O[C]=O)[O];218.0869:[C]([C])([C]([C]O[C][C]([C])O[C]=O)O[C]=O)[O];225.0659:[C]1([C])[C]2[C]([C]C(=O)O1)[C]3[C]([C]([C])OC3=O)O2;239.0922:[C]([C])[C]1[C]2[C]([C]3[C]C(=O)O[C]([C])[C]3O2)C(=O)O1;240.0942:[C]([C])[C]1[C]2[C]([C]3[C]C(=O)O[C]([C])[C]3O2)C(=O)O1;243.075:[C]1([C])[C]2[C]([C]C(=O)O1)[C]3[C]([C]([C][O])OC3=O)O2 256.094688232 CNP0297432 C12H16O6 104.0497:[C4H6O3+H]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;169.0469:[C8H10O4-H]+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H7O5+H]+H+;197.0817:[C10H14O4-H]+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA QWKPTJJZSKGASL 508.0494563031733 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0297432 0.41773105117502624
0.5921408713367258 InChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3 1268.0;1168.0;708.0;708.0;808.0;1056.0;1156.0;1668.0;1768.0;808.0;1320.0;1056.0;908.0;1056.0;1156.0;1044.0;1868.0;348.0;1056.0;1256.0;1044.0;1044.0;360.0;360.0;460.0;460.0 2 104.0497:C([C][C]O[C])(=O)[O];105.0448:[C]1=[C][C][C]2[C]O[C][C]12;116.0491:C([C][C]O[C])(=O)O[C];117.0561:C([C][C]O[C])(=O)O[C];118.0645:C([C][C]O[C])(=O)O[C];128.0491:[C](=[C])C1([C]O[C]([C]1)[O])[O];129.0465:[C](=[C])C1([C]O[C]([C]1)[O])[O];130.0651:[C]([C])(C(=O)O[C])[C]O[C];131.0669:[C]([C])(C(=O)O[C])[C]O[C];142.0536:[C]1=[C][C][C]2[C](O[C]C12[O])[O];143.0603:[C]([C])[C](C(=O)O[C])[C]O[C];153.0432:[C]1=[C][C]([C])[C]2[C](O[C]C12[O])[O];163.0275:[C]1=[C][C]2[C][C]O[C]3[C]2C1([C]O3)[O];169.0469:[C]1=[C][C][C]2[C](O[C]C12[O])O[C][O];169.0766:[C]1=[C][C]2[C][C](O[C])O[C][C]2[C]1[O];171.0746:[C](=[C])C1([C]O[C]([C]1)O[C]O[C])[O];185.0571:[C]1([C][C][C]([O])O[C]1O[C])C(=O)O[C];197.0817:[C]1=[C][C]2[C][C](O[C])O[C]3[C]2C1([C]O3)[O];199.0707:[C]1([C][C]2[C](O[C][C]2[O])O[C]1O[C])[C]=O;215.0824:[C]1([C][C]2[C](O[C][C]2)O[C]1O[C])C(=O)O[C];217.0805:C([C][C](O[C])O[C]1[C][C]([C]O1)[O])(=O)O[C];218.0869:C([C][C](O[C])O[C]1[C][C]([C]O1)[O])(=O)O[C];225.0659:[C]1=[C][C]2[C]([C]=O)[C](O[C])O[C]3[C]2C1([C]O3)[O];239.0922:[C]1=[C][C]2[C](C(=O)O[C])[C](O[C])O[C]3[C]2[C]1[C]O3;240.0942:[C]1=[C][C]2[C](C(=O)O[C])[C](O[C])O[C]3[C]2[C]1[C]O3;243.075:[C]1=[C][C]2[C](C(=O)[O])[C](O[C])O[C]3[C]2C1([C]O3)[O] 256.094688232 CNP0294755 C12H16O6 104.0497:[C4H5O3+2H]+H+;105.0448:[C7H6O-H]+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H10O3]+H+;153.0432:[C8H9O3]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H11O4]+;185.0571:[C8H11O5-2H]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H12O5+2H]+H+;217.0805:[C9H13O6]+;218.0869:[C9H13O6]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA QEYGXZBDWUKXSK 503.0227035432874 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0294755 0.416135486793052
0.588775609247247 InChI=1S/C12H16O6/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-16H,1H3 720.0;708.0;708.0;1068.0;808.0;708.0;920.0;820.0;720.0;720.0;1920.0;2020.0;708.0;1068.0;708.0;2020.0;1584.0;1672.0;696.0;708.0;1224.0;1672.0;1772.0;796.0;360.0;460.0;448.0 2 77.0375:[c]1[c][c][c][c][c]1;104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C][C]([C][O])[O])[O];117.0561:[C]([C])[C]([C]([C][O])[O])[O];118.0645:[C]([C])[C]([C]([C][O])[O])[O];128.0491:[C]1([C])[C][C]([C]([C]O1)[O])[O];129.0465:[C]1([C])[C][C]([C]([C]O1)[O])[O];130.0651:[C]1([C])[C][C]([C]([C]O1)[O])[O];131.0669:[C]1([C])[C][C]([C]([C]O1)[O])[O];142.0536:[C]([C])O[C]([C][O])Oc([c])[c];143.0603:[C]([C])O[C]([C][O])Oc([c])[c];153.0432:[c]1[c]c([c][c]c1O[C][C][O])[O];163.0275:[c]1[c][c][c][c]c1O[C][C]([C][O])[O];169.0469:[c]1[c]c([c][c]c1O[C]([C][O])[O])[O];169.0766:[c]([c])c([c][c])O[C]([C][O])O[C][C];171.0746:[C]1([C])[C][C]([C]([C](O1)O[c][c])[O])[O];185.0571:[c]([c])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];197.0817:[c]1[c]c([c][c]c1O[C]([C][O])O[C][C])[O];199.0707:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])[O])[O];215.0824:[c]([c])c([c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];217.0805:[c]([c][c][O])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];218.0869:[c]([c][c][O])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];225.0659:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C])[O];239.0922:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];240.0942:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];243.075:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 256.094688232 CNP0192204 C12H16O6 77.0375:[C6H4]+H+;104.0497:[C4H8O3]+;105.0448:[C4H8O3]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H10O3-H]+;118.0645:[C5H10O3]+;128.0491:[C6H10O3-2H]+;129.0465:[C6H10O3-H]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H7O3]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H12O4]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA WYRIRHMMMOMBCS 500.1639188919934 77.0375_66.6;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 27 46 574 574_CNP0192204 0.4178105095300135
0.5871142258781217 InChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3 796.0;1516.0;1404.0;1404.0;1504.0;1404.0;1404.0;1404.0;1404.0;1244.0;1392.0;1404.0;796.0;1168.0;1044.0;1416.0;1144.0;1156.0;796.0;708.0;696.0;1392.0;1492.0;360.0;360.0;460.0;448.0 2 104.0497:[C]([C])(O[C])O[C]=O;105.0448:C([C])([C][O])(O[C])[O];116.0491:C([C])([C])(O[C])O[C]=O;117.0561:C([C])([C]O[C])(O[C])[O];118.0645:C([C])([C]O[C])(O[C])[O];128.0491:C1([C])([C][C]C(=O)O1)O[C];129.0465:[C]([C])[C]([C]C([C][O])=O)[O];130.0651:[C]([C])O[C]C([C])(O[C])[O];131.0669:[C]([C])O[C]C([C])(O[C])[O];142.0536:C1([C][C]2[C][C]([C]1[O])[C]O2)=O;143.0603:[C]([C])[C]C(=O)O[C]([C])O[C];145.0756:[C]([C])[C]O[C]C([C])(O[C])[O];153.0432:[C]1([C])[C]2[C]C([C]([C]1[C]O2)[O])=O;163.0275:[C]1([C])[C]2[C]C([C]C1([C]O2)[C]=O)=O;169.0469:[C]1[C][C]2[C](C([C])(O[C])OC2=O)O1;169.0766:[C]([C])([C])[C]1[C]C([C])(O[C])OC1=O;171.0746:[C]1[C][C]2[C](C([C])(O[C])OC2=O)O1;185.0571:C1([C][C]2[C]C([C]1[O])([C]O2)C(=O)[O])=O;197.0817:[C]1([C])[C]([C])O[C]2C([C])(O[C])OC([C]12)=O;199.0707:[C]1([C])[C]2[C]C([C](C1([C]O2)C(=O)[O])[O])=O;215.0824:[C]1([C])[C]O[C]2C([C])(O[C])OC(C12[C][O])=O;217.0805:C([C][C]O[C]C([C])(O[C])O[C]=O)([C][O])=O;218.0869:C([C][C]O[C]C([C])(O[C])O[C]=O)([C][O])=O;225.0659:[C]1([C])[C]2[C]C([C](C13[C]([C]([C])OC3=O)O2)[O])=O;239.0922:[C]1([C])[C]2[C]C([C]C13[C](C([C])(O[C])OC3=O)O2)=O;240.0942:[C]1([C])[C]2[C]C([C]C13[C](C([C])(O[C])OC3=O)O2)=O;243.075:C1([C][C]2[C]C3([C]1[O])[C](C([C])(O[C])OC3=O)O2)=O 256.094688232 CNP0356216 C12H16O6 104.0497:[C4H6O3+H]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H8O3-H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H9O4+H]+H+;185.0571:[C8H7O5+H]+H+;197.0817:[C10H14O4-H]+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA NURINWLNSWNTQS 498.752576432094 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 27 46 574 574_CNP0356216 0.41479119123238417
0.5856744770823333 InChI=1S/C12H16O6/c1-7-9(13)3-5-12(16)18-8(2)10(14)4-6-11(15)17-7/h3-10,13-14H,1-2H3 796.0;960.0;1060.0;696.0;696.0;796.0;1663.0;960.0;1060.0;1639.0;796.0;1168.0;972.0;1068.0;808.0;972.0;1056.0;708.0;972.0;1144.0;1244.0;796.0;360.0;460.0;448.0 2 104.0497:[C]([C])([C][O])O[C]=O;116.0491:[C]([C])([C][O])OC([C])=O;117.0561:[C]([C])([C][O])OC([C])=O;128.0491:[C](=[C])C(=O)O[C]([C])[C][O];129.0465:[C](=[C])C(=O)O[C]([C])[C][O];130.0651:[C](=[C])C(=O)O[C]([C])[C][O];131.0669:[C](=[C][C]([C]([C])[O])[O])[C][O];142.0536:[C](=[C])C(=O)O[C]([C])[C]([C])[O];143.0603:[C](=[C])C(=O)O[C]([C])[C]([C])[O];145.0756:[C](=[C][C][O])[C]O[C]([C])[C][O];153.0432:[C](=[C])C(=O)O[C]([C])[C]([C]=[C])[O];163.0275:[C](=[C])C(=O)O[C]([C])[C][C]=[C][C]=O;169.0469:[C](=[C][C]([C]([C])OC([C])=O)[O])[C]=O;169.0766:[C](=[C][C]([C][C])[O])C(=O)O[C]([C])[C];171.0746:[C](=[C][C]([C]([C])[O])[O])C(=O)O[C][C];185.0571:[C](=[C][C]([C]([C])OC([C])=O)[O])C(=O)[O];197.0817:[C](=[C][C]([C])[O])C(=O)O[C]([C])[C]([C]=[C])[O];199.0707:[C](=[C])C(=O)O[C]([C])[C]([C]=[C]C(=O)[O])[O];215.0824:[C](=[C][C]([C]([C])[O])[O])C(=O)O[C]([C])[C]([C])[O];217.0805:[C](=[C][C]([C]([C])O[C]=O)[O])C(=O)O[C][C][O];218.0869:[C](=[C][C]([C]([C])O[C]=O)[O])C(=O)O[C][C][O];225.0659:[C](=[C])C(=O)O[C]([C])[C]([C]=[C]C(=O)O[C][C])[O];239.0922:[C]1=[C][C][C]([C])OC([C]=[C][C]([C]([C])OC1=O)[O])=O;240.0942:[C]1=[C][C][C]([C])OC([C]=[C][C]([C]([C])OC1=O)[O])=O;243.075:[C]1=[C][C]([C]OC([C]=[C][C]([C]([C])OC1=O)[O])=O)[O] 256.094688232 CNP0296829 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H8O3-H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H12O4-H]+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H15O5]+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA LYHFOAGYEICQQA 497.5295121804309 104.0497_218.8;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 25 46 574 574_CNP0296829 0.41368195285688086
0.584067130729773 InChI=1S/C12H16O6/c1-3-4-7(14)10-8(15)5-9(18-12(10)17)11(16)6(2)13/h5-6,11,13,15-16H,3-4H2,1-2H3 972.0;1072.0;708.0;708.0;808.0;972.0;972.0;972.0;1072.0;808.0;1156.0;972.0;708.0;808.0;1156.0;1072.0;348.0;1056.0;896.0;1156.0;1508.0;808.0;360.0;460.0;448.0 2 104.0497:[C]([C])([C]([c]o)[O])[O];105.0448:[C]([C])([C]([c]o)[O])[O];116.0491:[C]([C])([C](c([c])o)[O])[O];117.0561:[C]([C])([C](c([c])o)[O])[O];118.0645:[C]([C])([C](c([c])o)[O])[O];128.0491:[C]([C])[C]C([c]c(=O)o)=O;129.0465:[C]([C])([C]([c][c][c][O])[O])[O];130.0651:[C]([C])([C]([c][c][c][O])[O])[O];131.0669:[C]([C])([C]([c][c][c][O])[O])[O];142.0536:[C]([C])[C]C(c([c][O])c=O)=O;143.0603:[C]([C])([C]([c][c]c([c])[O])[O])[O];153.0432:[C]([C])[C]C(c(c([c])[O])c=O)=O;163.0275:[C]([C])[C]C(c1[c][c][c]oc1=O)=O;169.0469:[C]([C])[C](c1[c]c([c]c(=O)o1)[O])[O];169.0766:[C]([C])[C]C([c]c([c][c][C][O])[O])=O;171.0746:[C]([C])[C]C(c(c([c])[O])c(=O)o)=O;185.0571:[C]([C])([C](c1[c]c([c]c(=O)o1)[O])[O])[O];197.0817:[C]([C])C([c]c([c][c][C]([C]([C])[O])[O])[O])=O;199.0707:[C]([C])C(c1c([c]c([C][O])oc1=O)[O])=O;215.0824:[C]([C])C([c]c([c]c([C]([C]([C])[O])[O])o)[O])=O;217.0805:[C]([C])([C]([c]oc(c(C([C])=O)[c][O])=O)[O])[O];225.0659:[C]([C])C(c1c([c]c([C]([C][C])[O])oc1=O)[O])=O;239.0922:[C]([C])[C]C(c1c([c]c([C]([C][C])[O])oc1=O)[O])=O;240.0942:[C]([C])[C]C(c1c([c]c([C]([C][C])[O])oc1=O)[O])=O;243.075:[C]([C])C(c1c([c]c([C]([C]([C])[O])[O])oc1=O)[O])=O 256.094688232 CNP0260378 C12H16O6 104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H9O3]+;163.0275:[C9H6O3]+H+;169.0469:[C8H7O4+H]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H9O4+H]+H+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H10O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA VBDMCLBFYLITCW 496.16407407788927 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 25 46 574 574_CNP0260378 0.4182228019559613
0.5719349474066188 InChI=1S/C12H16O6/c1-6-2-7(13)4-8(3-6)18-12-11(16)10(15)9(14)5-17-12/h2-4,9-16H,5H2,1H3 1584.0;1784.0;820.0;720.0;708.0;708.0;720.0;720.0;820.0;1920.0;2020.0;2120.0;1920.0;2020.0;708.0;1068.0;1156.0;2020.0;1684.0;1584.0;696.0;1156.0;1224.0;1224.0;1324.0;796.0;360.0;460.0;448.0 2 77.0375:c([C])([c][c][c])[c];81.0693:c([C])([c])[c][c][c];89.0376:c1([C])[c][c][c][c][c]1;91.0544:c1([C])[c][c][c][c][c]1;104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]1[C]O[C][C]([C]1[O])[O];117.0561:[C]1[C]O[C][C]([C]1[O])[O];118.0645:[C]1[C]O[C][C]([C]1[O])[O];128.0491:c([c])([c])O[C]([C][O])O[C];129.0465:c([c])([c])O[C]([C][O])O[C];130.0651:c([c])([c])O[C]([C][O])O[C];142.0536:[c]([C])[c][c]O[C]([C][O])O[C];143.0603:[c]([C])[c][c]O[C]([C][O])O[C];153.0432:c1([C])[c]c([c]c([c]1)O[C][O])[O];163.0275:c1([C])[c][c][c]c([c]1)O[C]([C][O])[O];169.0469:[c]1[c]c([c]c([c]1)O[C]([C][O])[O])[O];169.0766:c([C])([c])[c]c([c])O[C]([C][O])O[C];171.0746:c([c])([c])O[C]1[C]([C]([C][C]O1)[O])[O];185.0571:[c][c][c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];197.0817:c1([C])[c]c([c]c([c]1)O[C]([C][O])O[C])[O];199.0707:[c]1[c]c([c]c([c]1)O[C]([C]([C][O])[O])[O])[O];215.0824:[c]([C])[c]c([c])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];217.0805:c([c])([c][c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];218.0869:c([c])([c][c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];225.0659:c1([C])[c]c([c]c([c]1)O[C]([C]([C][O])[O])O[C])[O];239.0922:c1([C])[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];240.0942:c1([C])[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];243.075:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 256.094688232 CNP0300597 C12H16O6 77.0375:[C6H5]+;81.0693:[C6H6+2H]+H+;89.0376:[C7H6-H]+;91.0544:[C7H6]+H+;104.0497:[C4H8O3]+;105.0448:[C4H8O3]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H7O3]+;169.0469:[C8H7O4+H]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H9O4+H]+H+;185.0571:[C8H9O5]+;197.0817:[C10H12O4]+H+;199.0707:[C9H9O5+H]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA ZTHJDVHNGYKCSH 485.8578041503986 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 29 46 574 574_CNP0300597 0.41680118325283244
0.5667710178705003 InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3 808.0;1056.0;1156.0;1256.0;1156.0;1056.0;1056.0;1156.0;1168.0;1268.0;1639.0;808.0;908.0;696.0;1056.0;696.0;1056.0;348.0;1172.0;1156.0;696.0;796.0;360.0;820.0;720.0;448.0 2 104.0497:[C]([C][O])C(=O)O[C];116.0491:[C]([C][O])([C])C(=O)O[C];117.0561:[C]([C][O])([C])C(=O)O[C];118.0645:[C]([C][O])([C])C(=O)O[C];128.0491:[C]([C][C]=O)[C]C(=O)O[C];129.0465:[C]([C])[C]([C][O])C(=O)O[C];130.0651:[C]([C])[C]([C][O])C(=O)O[C];131.0669:[C]([C])[C]([C][O])C(=O)O[C];142.0536:[C]([C][C]=O)[C]([C])C(=O)O[C];143.0603:[C]([C][C]=O)[C]([C])C(=O)O[C];145.0756:[C]([C][C]O[C])[C]C(=O)O[C];153.0432:[C]([C])=C([C][C]C(=O)O[C])[C]=O;163.0275:[C]([C])=C1[C]([C])[C]([C]OC1=O)[C]=O;169.0469:C1(=[C])[C][C]([C]OC1=O)C(=O)O[C];169.0766:[C]([C])=[C][C]([C])[C]([C][O])C(=O)O[C];171.0746:[C]([C])=[C]C(=O)O[C][C]C(=O)O[C];185.0571:[C]([C][C]=O)[C]([C]O[C]=O)C(=O)O[C];197.0817:[C]([C])=C1[C]([C])[C]([C]OC1=O)C(=O)O[C];199.0707:[C]1([C][C]=O)[C]C(=O)O[C][C]1C(=O)O[C];215.0824:[C](=[C])[C]([C]C(=O)O[C])[C]([C][O])C(=O)O[C];217.0805:[C]([C]C(=O)O[C])[C]([C]O[C]=O)C(=O)O[C];218.0869:[C]([C]C(=O)O[C])[C]([C]O[C]=O)C(=O)O[C];225.0659:[C]([C])=C1[C]([C][C]=O)[C]([C]OC1=O)C(=O)O[C];239.0922:[C]([C])=C([C]([C]C(=O)O[C])[C]([C])C(=O)O[C])[C]=O;240.0942:[C]([C])=C([C]([C]C(=O)O[C])[C]([C])C(=O)O[C])[C]=O;243.075:C1(=[C])[C]([C]C(=O)O[C])[C]([C]OC1=O)C(=O)O[C] 256.094688232 CNP0171689 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H13O3]+;171.0746:[C8H10O4]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H13O4]+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA SKLFBVDVHXYCOT 481.4710544394701 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0171689 0.40884841206466954
0.5576852903428581 InChI=1S/C12H16O6/c1-5-8-4-7(14)9(15)12(5,11(16)17-3)10(18-8)6(2)13/h5,8-10,15H,4H2,1-3H3 348.0;696.0;448.0;1156.0;360.0;1592.0;360.0;460.0;448.0;1044.0;1044.0;1044.0;1144.0;1044.0;1144.0;1604.0;796.0;1256.0;1044.0;1044.0;1044.0;1044.0 2 104.0497:[C]([C][O])C(=O)O[C];128.0491:C([C])([C]O[C][C][C]=O)=O;129.0465:[C]([C])[C]([C][O])C(=O)O[C];130.0651:[C]([C])[C]([C][O])C(=O)O[C];131.0669:[C]([C])[C]([C][O])C(=O)O[C];142.0536:[C]1([C])[C]O[C][C]1C(=O)O[C];143.0603:[C]1([C])[C]O[C][C]1C(=O)O[C];145.0756:[C]([C])([C]([C])[O])[C]C(=O)O[C];153.0432:[C]1([C])[C]2[C]C([C]([C]1[C]O2)[O])=O;163.0275:[C]1([C])[C]([C])O[C](C([C])=O)[C]1[C]=O;169.0469:C([C])([C]1[C]([C][C]O1)C(=O)O[C])=O;169.0766:[C]1([C])[C]([C])O[C](C([C])=O)[C]1[C][O];171.0746:[C]([C])[C]([C](C([C])=O)[O])C(=O)O[C];185.0571:C1([C][C]O[C][C]([C]1[O])C(=O)O[C])=O;197.0817:[C]1([C])[C]2[C]C([C]([C]1[C](C([C])=O)O2)[O])=O;199.0707:C1([C][C]2[C]C([C]1[O])([C]O2)C(=O)O[C])=O;215.0824:[C]1([C])[C]2[C]C([C](C1([C]O2)C(=O)O[C])[O])=O;217.0805:C([C])([C]([C]([C](C([C])=O)[O])C(=O)O[C])[O])=O;225.0659:[C]1([C])[C]2[C]C([C](C1([C](C([C])=O)O2)[C]=O)[O])=O;239.0922:[C]1([C])[C]2[C]C([C]C1([C](C([C])=O)O2)C(=O)O[C])=O;240.0942:[C]1([C])[C]2[C]C([C]C1([C](C([C])=O)O2)C(=O)O[C])=O;243.075:C([C])([C]1C2([C][C]([C]C([C]2[O])=O)O1)C(=O)O[C])=O 256.094688232 CNP0123538 C12H16O6 104.0497:[C4H5O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H13O3]+;171.0746:[C8H11O4]+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA KTTSPNAZEWCRNZ 473.7527437369932 104.0497_218.8;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 22 46 574 574_CNP0123538 0.40673970422545935
0.5514896117932289 InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3 920.0;908.0;1072.0;1404.0;1504.0;808.0;1516.0;360.0;460.0;1256.0;448.0;1504.0;708.0;708.0;808.0;1768.0;1256.0;1504.0;1056.0;908.0;696.0;1168.0;896.0;1332.0 2 104.0497:[C]([C])([C](O[C])[O])[O];116.0491:C([C])(=[C]C(=O)O[C])[O];117.0561:[C]([C])([C](O[C])O[C])[O];128.0491:[C]([C])OC([C]=C([C])[O])=O;129.0465:[C]([C])OC([C]=C([C])[O])=O;130.0651:[C]([C])OC([C]=C([C])[O])=O;131.0669:[C]([C])OC([C])([C]O[C])[O];142.0536:C1([C])=C([C][C][C]([O])O1)[C]=O;143.0603:[C]([C])OC(C(=C([C])[O])[C])=O;153.0432:C1([C])=[C][C]2[C]C([C]O[C]2)([O])O1;163.0275:C1([C])=[C][C]2[C][C]([C]3O[C][C]2O3)O1;169.0469:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=[C]2;169.0766:C1([C])=[C][C]2[C]C([C]O[C]2[C])([O])O1;171.0746:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=[C]2;185.0571:[C]1([C]C([C]2O[C][C]1O2)([O])[O])[C][C]=O;197.0817:C1([C])=C([C]2[C][C]([C]3O[C][C]2O3)O1)[C]=O;199.0707:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=C2[C]=O;215.0824:[C]([C])OC([C][C]1[C][C]([C]2O[C][C]1O2)[O])=O;217.0805:[C]([C])OC([C]=C([C])O[C]([C](O[C])[O])[O])=O;218.0869:[C]([C])OC([C]=C([C])O[C]([C](O[C])[O])[O])=O;225.0659:[C]([C])OC(C1=C([C])OC2([C][C]1[C]O[C]2)[O])=O;239.0922:[C]([C])OC(C1=C([C])O[C]2[C][C]1[C]3[C]O[C]2O3)=O;240.0942:[C]([C])OC(C1=C([C])O[C]2[C][C]1[C]3[C]O[C]2O3)=O;243.075:C1([C])=C([C]2[C]C([C]3O[C][C]2O3)([O])O1)C(=O)O[C] 256.094688232 CNP0280707 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H5O3+2H]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H9O3]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H10O4+2H]+H+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA MCZHXNNYIMTKRZ 468.4895249233954 104.0497_218.8;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0280707 0.40607664695010837
0.5507445412972329 InChI=1S/C12H16O6/c1-2-3-4-7(13)5-6(12(16)17-4)9(15)11-10(18-11)8(5)14/h4,7-11,13-15H,2-3H2,1H3 1056.0;1044.0;696.0;796.0;796.0;360.0;460.0;1044.0;448.0;1144.0;1244.0;796.0;796.0;696.0;696.0;1244.0;1308.0;1320.0;796.0;1256.0;1044.0;1416.0;1144.0;708.0 2 104.0497:[C]1([C][O])[C]([C][O])O1;116.0491:[C]([C])[C]([C][O])O[C]=O;117.0561:[C]([C])[C]([C][O])O[C]=O;118.0645:[C]([C])[C]([C][O])O[C]=O;128.0491:[C]1=[C][C]([C]2[C]([C]1[O])O2)[O];129.0465:[C]([C])[C][C]([C][O])O[C]=O;130.0651:[C]([C])[C][C]([C][O])O[C]=O;131.0669:[C]([C])[C][C]([C][O])O[C]=O;142.0536:[C]([C])[C]1[C]([C]=[C]C(=O)O1)[O];143.0603:[C]([C])[C][C]OC([C][C][O])=O;145.0756:[C]([C])[C][C]([C]([C][C][O])[O])[O];153.0432:[C]([C])[C][C]1[C]([C]=[C]C(=O)O1)[O];163.0275:[C]([C])[C][C]1[C][C]=C([C][O])C(=O)O1;169.0469:[C]([C])[C]1[C]([C]=C([C][O])C(=O)O1)[O];169.0766:[C]([C])[C][C][C]([C]=C([C][O])[C]=O)[O];171.0746:[C]([C])[C]1[C]([C]=C([C][O])C(=O)O1)[O];185.0571:C1(=C([C][O])[C]([C]2[C]([C]1[O])O2)[O])[C]=O;197.0817:[C]([C])[C][C](C1=[C][C]([C]2[C]([C]1[O])O2)[O])[O];199.0707:[C]([C])[C]1[C](C(=C([C][O])C(=O)O1)[C][O])[O];215.0824:[C]([C])[C][C]1[C](C(=C([C][O])C(=O)O1)[C][O])[O];225.0659:[C]([C])[C][C]OC(C1=[C][C]([C]2[C]([C]1[O])O2)[O])=O;239.0922:[C]([C])[C][C]1[C]C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1;240.0942:[C]([C])[C][C]1[C]C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1;243.075:[C]([C])[C]1[C](C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1)[O] 256.094688232 CNP0210467 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H10O3-H]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H9O4+H]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA XWZMFFQRQZVHBH 467.8565887533584 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0210467 0.40572087437180276
0.5367017376877032 InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2 808.0;1772.0;708.0;808.0;708.0;708.0;1920.0;2020.0;2120.0;1920.0;1920.0;2020.0;2120.0;1920.0;2020.0;708.0;1068.0;1684.0;2020.0;1584.0;2032.0;696.0;1932.0;1224.0;1932.0;2032.0;796.0;360.0;460.0;708.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([c][c])[C];89.0376:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[c][C]C([C][O])([O])O[C];117.0561:[c][C]C([C][O])([O])O[C];118.0645:[c][C]C([C][O])([O])O[C];128.0491:[c]([c])[C]C([C][O])([O])O[C];129.0465:[c]([c])[C]C([C][O])([O])O[C];130.0651:[c]([c])[C]C([C][O])([O])O[C];131.0669:[c]([c])[C]C([C][O])([O])O[C];142.0536:c([c])([c])[C]C([C][O])([O])O[C];143.0603:c([c])([c])[C]C([C][O])([O])O[C];153.0432:[c]1[c]c([c][c]c1[O])[C][C]([O])[O];163.0275:[c]1[c]c([c][c][c]1)[C]C([C][O])([O])[O];169.0469:[c]([c])[C]C1([C]([C]([C][C]O1)[O])[O])[O];169.0766:[c][c]c([c][c])[C]C([C][O])([O])O[C];171.0746:[c]([c])[C]C1([C]([C]([C][C]O1)[O])[O])[O];185.0571:[c]([c][c][C]C([C]([C][O])[O])([O])[O])[c][O];197.0817:[c]1[c]c([c][c]c1[O])[C]C([C][O])([O])O[C];199.0707:[c]([c][c][C]C([C]([C][O])[O])([O])[O])c([c])[O];215.0824:[c][c]c([c])[C]C1([C]([C]([C]([C]O1)[O])[O])[O])[O];217.0805:[c]([c][c][C]C([C]([C]([C][O])[O])[O])([O])[O])[c][O];218.0869:[c]([c][c][C]C([C]([C]([C][O])[O])[O])([O])[O])[c][O];225.0659:[c]1[c]c([c][c]c1[O])[C]C([C]([C][O])[O])([O])O[C];239.0922:[c]1[c]c([c][c][c]1)[C]C2([C]([C]([C]([C]O2)[O])[O])[O])[O];240.0942:[c]1[c]c([c][c][c]1)[C]C2([C]([C]([C]([C]O2)[O])[O])[O])[O];243.075:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C][O])[O])[O])([O])[O] 256.094688232 CNP0200472 C12H16O6 77.0375:[C6H3+H]+H+;81.0693:[C6H6+2H]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;104.0497:[C4H8O3]+;105.0448:[C4H8O3]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H7O3]+;169.0469:[C8H10O4-H]+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H12O4]+H+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H14O6]+H+ UHFFFAOYSA GRBCBNKTEOKAFL 455.9272500116384 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 30 46 574 574_CNP0200472 0.41001545874471274
0.5340041002621578 InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)11(9)14)8(6-13)12(15)18-3/h4-5,8,13-14H,6H2,1-3H3 348.0;1324.0;1324.0;348.0;348.0;448.0;360.0;460.0;1224.0;460.0;1324.0;1224.0;1224.0;1324.0;1224.0;1324.0;348.0;908.0;1572.0;896.0;1224.0;1584.0 2 104.0497:[C]([C][O])C(=O)O[C];105.0448:[C]([C][O])C(=O)O[C];116.0491:[C]([C][O])([c])C(=O)O[C];117.0561:[C]([C][O])([c])C(=O)O[C];128.0491:c([c])(c([c]O[C])[O])O[C];129.0465:c([c])(c([c]O[C])[O])O[C];130.0651:c([c])(c([c]O[C])[O])O[C];142.0536:c([c])(c(c([c])O[C])[O])O[C];143.0603:c([c])(c(c([c])O[C])[O])O[C];153.0432:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0275:c1([c][c]c(c([c]1)O[C])[O])[C][C][O];169.0469:[c]([c]c([c][O])O[C])[C]C(=O)O[C];169.0766:c1([c]c(c(c([c]1)O[C])[O])O[C])[C];171.0746:[c]([c][c]O[C])[C]([C][O])C(=O)O[C];185.0571:[c]([c]c([c][O])[O])[C]([C][O])C(=O)O[C];197.0817:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C][O];199.0707:[c]([c]c([c][O])O[C])[C]([C][O])C(=O)O[C];215.0824:c([c])([c]c([c][O])O[C])[C]([C][O])C(=O)O[C];225.0659:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]C(=O)O[C];239.0922:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])C(=O)O[C];240.0942:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])C(=O)O[C];243.075:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C][O])C(=O)O[C] 256.094688232 CNP0145245 C12H16O6 104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H9O3]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H10O3+2H]+H+;171.0746:[C8H11O4]+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H12O5-H]+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA YGUTYWCRKWUWOT 453.6356114224728 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 22 46 574 574_CNP0145245 0.40834785778590854
0.5242044724191997 InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3 920.0;908.0;696.0;808.0;360.0;460.0;796.0;448.0;1508.0;696.0;696.0;796.0;1060.0;696.0;696.0;1056.0;908.0;696.0;1191.0;696.0;920.0 2 116.0491:[C]([C])OC([C][C]=O)=O;117.0561:[C]([C][C][O])C(=O)O[C];128.0491:[C]([C])OC([C]=C([C])[O])=O;129.0465:[C]([C])OC([C]=C([C])[O])=O;130.0651:[C]([C])OC([C]=C([C])[O])=O;131.0669:[C]([C])OC([C][C][C][O])=O;142.0536:[C]([C])OC(C([C])=C([C])[O])=O;143.0603:[C]([C])OC(C([C])=C([C])[O])=O;153.0432:[C]([C])OC(C([C][C]=O)=[C][C])=O;163.0275:[C]([C])OC(C=1[C]C([C][C][C]1)=O)=O;169.0469:[C]1([C]C(=[C][C]C1=O)[O])C(=O)O[C];169.0766:[C]([C])OC(C=1[C][C][C][C]C1[O])=O;171.0746:[C]([C])OC(C([C][C]=O)=C([C])[O])=O;185.0571:[C]1([C]C(=C([C]C1=O)[C]=O)[O])C(=O)[O];197.0817:[C]([C])OC(C=1[C]C([C]([C][C]1)[C]=O)=O)=O;199.0707:[C]1([C]C(=C([C]C1=O)[C]=O)[O])C(=O)O[C];215.0824:[C]([C])OC([C][C]C(=[C]C(=O)O[C][C])[O])=O;225.0659:[C]([C])OC(C=1[C]C([C]([C][C]1)C(=O)O[C])=O)=O;239.0922:[C]([C])OC([C]1[C][C]=C([C]C1=O)C(=O)O[C][C])=O;240.0942:[C]([C])OC([C]1[C][C]=C([C]C1=O)C(=O)O[C][C])=O;243.075:[C]([C])OC(C=1[C]C([C]([C]C1[O])C(=O)O[C])=O)=O 256.094688232 CNP0352647 C12H16O6 116.0491:[C5H6O3+H]+H+;117.0561:[C5H6O3+2H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H6O5+2H]+H+;197.0817:[C10H10O4+2H]+H+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H14O5]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA KYGAAFZGSRPJAO 445.31084356756185 116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 21 46 574 574_CNP0352647 0.39818167304793023
0.5209918364565991 InChI=1S/C12H16O6/c1-15-9-4-7(3-8(14)5-13)10(16-2)12-11(9)17-6-18-12/h4,8,13-14H,3,5-6H2,1-2H3 448.0;1324.0;1324.0;348.0;2396.0;360.0;460.0;1584.0;460.0;1684.0;1784.0;1324.0;1324.0;1224.0;1224.0;1324.0;1224.0;1324.0;1168.0;708.0;908.0;1584.0;1324.0;1584.0 2 104.0497:[c]([c]O[C])O[C][O];116.0491:[c]([C][C]([C][O])[O])[c][O];117.0561:[c]([C][C]([C][O])[O])[c][O];118.0645:[c]([C][C]([C][O])[O])[c][O];128.0491:c([c])(c1[c]O[C]O1)O[C];129.0465:[c]([C][C]([C][O])[O])[c]O[C];130.0651:[c]([C][C]([C][O])[O])[c]O[C];131.0669:[c]([C][C]([C][O])[O])[c]O[C];142.0536:c([C][C]([C][O])[O])([c])[c]O[C];143.0603:c([C][C]([C][O])[O])([c])[c]O[C];145.0756:c([C][C]([C][O])[O])([c])[c]O[C];153.0432:[c]1[c]c(c([c]c1O[C])[O])O[C];163.0275:c1([C])[c][c]c2c(c1O[C])O[C]O2;169.0469:[c]1[c]c(c2c(c1O[C])O[C]O2)[O];169.0766:c([C][C]([C])[O])([c][c]O[C])[c]O[C];171.0746:c([c])(c1c([c]O[C])O[C]O1)O[C];185.0571:[c]([C][C]([C][O])[O])c(c1[c]O[C]O1)[O];197.0817:c1([C])[c]c(c2c(c1O[C])O[C]O2)O[C];199.0707:[c]([C][C]([C][O])[O])c(c1[c]O[C]O1)O[C];215.0824:c([C][C]([C][O])[O])([c])c(c1[c]O[C]O1)O[C];225.0659:c1([C][C][O])[c]c(c2c(c1O[C])O[C]O2)O[C];239.0922:c1([C][C]([C])[O])[c]c(c2c(c1O[C])O[C]O2)O[C];240.0942:c1([C][C]([C])[O])[c]c(c2c(c1O[C])O[C]O2)O[C];243.075:c1([C][C]([C][O])[O])[c]c(c2c(c1O[C])O[C]O2)[O] 256.094688232 CNP0330060 C12H16O6 104.0497:[C4H5O3+2H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H10O3-H]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H11O3-H]+;143.0603:[C7H11O3]+;145.0756:[C7H11O3+H]+H+;153.0432:[C8H7O3+H]+H+;163.0275:[C9H7O3]+;169.0469:[C8H6O4+2H]+H+;169.0766:[C9H12O3]+H+;171.0746:[C8H9O4+H]+H+;185.0571:[C8H9O5]+;197.0817:[C10H11O4+H]+H+;199.0707:[C9H12O5-H]+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA KHRJUDSEFYIHFT 442.5817145618919 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0330060 0.40394906521216495
0.5205588687098588 InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3 696.0;708.0;960.0;796.0;1056.0;1156.0;360.0;460.0;1404.0;448.0;808.0;708.0;1504.0;1504.0;1404.0;1404.0;1320.0;1392.0;1492.0;1156.0;708.0;796.0;708.0 2 104.0497:[C]([C][O])([C]([C])[O])[O];105.0448:[C]([C][O])([C]([C])[O])[O];116.0491:[C]([C])([C])O[C]([C][O])[O];117.0561:[C]([C][O])(C([C])([C])[O])[O];118.0645:[C]([C][O])(C([C])([C])[O])[O];128.0491:[C](=[C]C([C]([C])[O])=O)[C][O];129.0465:C([C])([C])([C][O])O[C]([C])[O];130.0651:C([C])([C])([C][O])O[C]([C])[O];131.0669:C([C])([C])([C][O])O[C]([C])[O];142.0536:[C]1[C][C]([O])OC([C])([C])[C]1[O];143.0603:[C]([C])([C])O[C]([C]1[C]([C])O1)[O];145.0756:[C]([C])([C])O[C]([C]1[C]([C])O1)[O];153.0432:C1(=[C])[C][C](C([C])([C])O[C]1[O])[O];169.0469:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[C][O];171.0746:C1(=[C])[C]([C](C([C])([C])O[C]1[O])[O])[O];185.0571:C1(=[C]C(C2([C])[C](C1([O])[O])O2)=O)[C][O];197.0817:[C]1=[C]C(C2([C])[C](C1([O])O[C]([C])[C])O2)=O;199.0707:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[C]([C][O])[O];215.0824:[C]1([C]C([C]2[C]([C])O2)([O])OC([C])([C])[C]1[O])[O];225.0659:[C]1=[C]C(C2([C])[C](C1([O])OC([C])([C])[C][O])O2)=O;239.0922:C12=[C]C(C3([C])[C](C1([O])OC([C])([C])[C]([C]2)[O])O3)=O;240.0942:C12=[C]C(C3([C])[C](C1([O])OC([C])([C])[C]([C]2)[O])O3)=O;243.075:C12=[C]C(C3([C])[C](C1([O])O[C]([C])[C]([C]2[O])[O])O3)=O 256.094688232 CNP0106612 C12H16O6 104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H10O3-H]+;118.0645:[C5H10O3]+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H10O3-H]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H11O3]+;145.0756:[C7H11O3+H]+H+;153.0432:[C8H10O3-H]+;169.0469:[C8H8O4]+H+;171.0746:[C8H12O4-H]+;185.0571:[C8H8O5]+H+;197.0817:[C10H12O4]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H15O5]+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA HXCWQQKTPFIZQP 442.2139091678466 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;169.0469_19.0;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 23 46 574 574_CNP0106612 0.3976587808272036
0.5154623147352355 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2 360.0;708.0;708.0;1068.0;1168.0;1268.0;1920.0;2020.0;2120.0;2020.0;2120.0;708.0;1068.0;1932.0;1920.0;1572.0;696.0;1572.0;1784.0;1224.0;1224.0;348.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;104.0497:[C]([C][O])[C]([C][O])[O];105.0448:[C]([C][O])[C]([C][O])[O];116.0491:[C]([C])[C]([C]([C][O])[O])[O];117.0561:[C]([C])[C]([C]([C][O])[O])[O];118.0645:[C]([C])[C]([C]([C][O])[O])[O];128.0491:[c]([c])[c]O[C]O[C][C][O];129.0465:[c]([c])[c]O[C]O[C][C][O];130.0651:[c]([c])[c]O[C]O[C][C][O];142.0536:[c]([c])c([c])O[C]O[C][C][O];143.0603:[c]([c])c([c])O[C]O[C][C][O];153.0432:[c]1[c][c][c]c([c]1)O[C]([C][O])[O];163.0275:[c]1[c][c][c]c([c]1)O[C]([C]([C])[O])[O];169.0469:[c]([c])c([c][c])O[C]([C]([C][O])[O])[O];171.0746:[c]([c])c([c])O[C]([C][O])O[C][C][O];185.0571:[c]([c])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];197.0817:[c]1[c][c][c]c([c]1)O[C]([C][O])O[C][C][O];199.0707:[c]([c])c([c])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];215.0824:[c]([c])c([c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];217.0805:[c]([c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];218.0869:[c]([c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];225.0659:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0922:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];240.0942:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];243.075:[c]([c])c([c][c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O] 256.094688232 CNP0150605 C12H16O6 77.0375:[C6H5]+;104.0497:[C4H8O3]+;105.0448:[C4H8O3]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H7O3]+;169.0469:[C8H9O4]+;171.0746:[C8H10O4]+H+;185.0571:[C8H9O5]+;197.0817:[C10H12O4]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H12O5+2H]+H+;217.0805:[C9H13O6]+;218.0869:[C9H13O6]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H15O6]+ UHFFFAOYSA NEZJDVYDSZTRFS 437.8843948864191 77.0375_66.6;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 25 46 574 574_CNP0150605 0.3988733421704248
0.488800437512173 InChI=1S/C12H16O6/c1-6(13)7-8(14)10(16-3)12(18-5)11(17-4)9(7)15-2/h14H,1-5H3 808.0;708.0;448.0;360.0;360.0;460.0;1224.0;448.0;1324.0;1224.0;1224.0;1224.0;1324.0;1224.0;1324.0;1584.0;1324.0;1967.0;1224.0;1684.0 2 116.0491:c([c][O])([c]O[C])O[C];117.0561:c([c][O])([c]O[C])O[C];128.0491:C([C])([c]c([c]O[C])[O])=O;129.0465:c([c]O[C])([c]O[C])O[C];130.0651:c([c]O[C])([c]O[C])O[C];131.0669:c([c]O[C])([c]O[C])O[C];142.0536:C([C])([c]c([c]O[C])O[C])=O;143.0603:C([C])([c]c([c]O[C])O[C])=O;153.0432:C([C])([c][c]c([c]O[C])O[C])=O;169.0469:C([C])([c]c(c([c]O[C])O[C])[O])=O;169.0766:[C]([C])[c]c(c([c]O[C])O[C])O[C];171.0746:C([C])([c]c(c([c]O[C])O[C])[O])=O;185.0571:c([c][O])(c(c([c][O])O[C])O[C])O[C];197.0817:[c]1[c]c(c(c(c1O[C])O[C])O[C])O[C];199.0707:c1([c]c(c(c(c1O[C])O[C])O[C])[O])[O];215.0824:c1([c]c(c(c(c1O[C])O[C])O[C])O[C])[O];225.0659:C([C])(c1c(c(c(c([c]1)O[C])O[C])O[C])[O])=O;239.0922:C([C])(c1[c]c(c(c(c1O[C])O[C])O[C])O[C])=O;240.0942:C([C])(c1[c]c(c(c(c1O[C])O[C])O[C])O[C])=O;243.075:c1([C]=O)c(c(c(c(c1O[C])O[C])O[C])O[C])[O] 256.094688232 CNP0217029 C12H16O6 116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;169.0469:[C8H10O4-H]+;169.0766:[C9H12O3]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H11O4+H]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA HLANCZONPAGXFJ 415.23517371036974 116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0217029 0.39562781821077225
0.4882262332225966 InChI=1S/C12H16O6/c1-7-9(5-13)8(4-11(14)16-2)10(6-18-7)12(15)17-3/h5-9H,4H2,1-3H3 348.0;960.0;696.0;360.0;820.0;720.0;1244.0;448.0;696.0;696.0;796.0;1044.0;1056.0;1156.0;796.0;908.0;696.0;696.0;696.0;808.0 2 116.0491:[C](=[C]O[C])C(=O)O[C];128.0491:[C]([C])O[C]=[C]C(=O)O[C];129.0465:[C]([C])O[C]=[C]C(=O)O[C];130.0651:[C]([C])O[C]=[C]C(=O)O[C];142.0536:[C]([C])O[C]=C([C])C(=O)O[C];143.0603:[C]([C])([C][C][C]C(=O)O[C])[O];145.0756:[C]([C])([C][C][C]C(=O)O[C])[O];153.0432:[C]1([C])[C][C]C(=[C]O1)C(=O)O[C];163.0275:[C]1([C])[C]([C]=O)[C]([C])C(=[C]O1)[C]=O;169.0469:[C]1([C]=O)[C]O[C]=C([C]1)C(=O)O[C];169.0766:[C]1([C])[C][C]([C])C(=[C]O1)C(=O)O[C];171.0746:[C]([C])([C][C]=O)O[C]=[C]C(=O)O[C];185.0571:[C]([C]C(=O)O[C])C(=[C][O])C(=O)O[C];197.0817:[C]1([C])[C]([C]=O)[C]([C])C(=[C]O1)C(=O)O[C];199.0707:[C]([C]C(=O)O[C])([C][C]=O)[C]C(=O)O[C];215.0824:[C]([C])O[C]=C([C][C]C(=O)O[C])C(=O)O[C];225.0659:[C]1([C])[C]([C]=O)[C]([C][C]=O)C(=[C]O1)C(=O)O[C];239.0922:[C]([C])[C]([C]=O)[C]([C]C(=O)O[C])C(=[C])C(=O)O[C];240.0942:[C]([C])[C]([C]=O)[C]([C]C(=O)O[C])C(=[C])C(=O)O[C];243.075:[C]1([C]C(=O)O[C])[C]([C]=O)[C]O[C]=C1C(=O)O[C] 256.094688232 CNP0304236 C12H16O6 116.0491:[C5H5O3+2H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H11O3]+;145.0756:[C7H11O3+H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H12O3]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA NTCBDZLDJOMIAC 414.7473881037507 116.0491_223.6;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0304236 0.3888330475767238
0.4758499880791899 InChI=1S/C12H16O6/c13-6-10(16)12(18)11(17)9(15)5-7-1-3-8(14)4-2-7/h1-4,10-14,16-18H,5-6H2 448.0;808.0;1772.0;1572.0;708.0;1224.0;808.0;348.0;708.0;808.0;360.0;460.0;1672.0;1224.0;1772.0;1572.0;1672.0;1772.0;1672.0;1772.0;1572.0;1572.0;1772.0;1584.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([c][c])[C];89.0376:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[c][C]C([C]([C][O])[O])=O;117.0561:[c][C]C([C]([C][O])[O])=O;128.0491:[c]([c])[C]C([C]([C][O])[O])=O;129.0465:[c]([c])[C]C([C]([C][O])[O])=O;130.0651:[c]([c])[C]C([C]([C][O])[O])=O;142.0536:c([c])([c])[C]C([C]([C][O])[O])=O;143.0603:c([c])([c])[C]C([C]([C][O])[O])=O;153.0432:[c]([c][c][C]C([C][O])=O)c([c])[O];169.0469:c([c])([c])[C]C([C]([C]([C][O])[O])[O])=O;169.0766:[c][c]c([c][c])[C]C([C]([C][O])[O])=O;171.0746:[c]([c])[C]C([C]([C]([C]([C])[O])[O])[O])=O;197.0817:[c]1[c]c([c][c]c1[O])[C]C([C]([C][O])[O])=O;199.0707:[c]([c][c][C]C([C]([C]([C][O])[O])[O])=O)[c][O];215.0824:[c][c]c([c])[C]C([C]([C]([C]([C][O])[O])[O])[O])=O;225.0659:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C][O])[O])[O])=O;239.0922:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C]([C])[O])[O])[O])=O;240.0942:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C]([C])[O])[O])[O])=O;243.075:[c]([c][c][C]C([C]([C]([C]([C][O])[O])[O])[O])=O)c([c])[O] 256.094688232 CNP0425660 C12H16O6 77.0375:[C6H3+H]+H+;81.0693:[C6H6+2H]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H6O3+H]+H+;117.0561:[C5H6O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;169.0469:[C8H9O4]+;169.0766:[C9H10O3+2H]+H+;171.0746:[C8H10O4]+H+;197.0817:[C10H11O4+H]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H15O6]+ UHFFFAOYSA PUEMXEQAELSUAM 404.23378805838126 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0425660 0.3945799599606025
0.4740796911035899 InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17) 348.0;1715.0;448.0;2067.0;1772.0;808.0;360.0;460.0;1772.0;448.0;1803.0;1903.0;1672.0;1772.0;696.0;908.0;696.0;1191.0;896.0;896.0 2 81.0693:[C]([C])[C][c][c][C];116.0491:[C]([C][c]o[c])C(=O)[O];128.0491:[c]([C])c(c([C])o)C(=O)[O];129.0465:[c]([C])c(c([C])o)C(=O)[O];142.0536:[C]([C][c]o[c][c][C])C(=O)[O];143.0603:[C]([C][c]o[c][c][C])C(=O)[O];153.0432:[C][C]c1c(c([C])[c]o1)C(=O)[O];163.0275:[C]([C])[C]c1c([C])c([c]o1)C(=O)[O];169.0469:c1([C])c([c]oc1[C]([C])[O])C(=O)[O];169.0766:[C]([C])[C](c1c([C])c([c]o1)[C][O])[O];171.0746:c1([C])c([c]oc1[C]([C])[O])C(=O)[O];185.0571:[C]([C]c1c([c][c]o1)C(=O)[O])C(=O)[O];197.0817:[C]([C])[C](c1c([C])c(c([C])o1)C(=O)[O])[O];199.0707:[C]([C]c1c(c([C])[c]o1)C(=O)[O])C(=O)[O];215.0824:[C]([C])[C]([c]oc([C][C][C][O])[c]C(=O)[O])[O];217.0805:[C]([C]c([c]C(=O)[O])o[c][C]([C])[O])C(=O)[O];225.0659:[C]([C]c1c(c([C])c([C][C])o1)C(=O)[O])C(=O)[O];239.0922:[C]([C])[C]c1c([C])c(c([C][C]C(=O)[O])o1)C(=O)[O];240.0942:[C]([C])[C]c1c([C])c(c([C][C]C(=O)[O])o1)C(=O)[O];243.075:[C]([C]c1c(c([C])c([C]([C])[O])o1)C(=O)[O])C(=O)[O] 256.094688232 CNP0272047 C12H16O6 81.0693:[C6H8]+H+;116.0491:[C5H5O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H6O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H6O5+2H]+H+;197.0817:[C10H13O4]+;199.0707:[C9H9O5+H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H10O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA OZOJARPUDFLESM 402.72992366758086 81.0693_21.4;116.0491_223.6;128.0491_138.0;129.0465_28.5;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0272047 0.3879105319712862
0.4740041550266805 InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) 796.0;896.0;796.0;808.0;908.0;360.0;460.0;908.0;448.0;1191.0;1291.0;1072.0;1172.0;1455.0;1555.0;908.0;1191.0;972.0;908.0;696.0;1191.0;612.0 2 77.0375:[C]([C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];105.0448:[C]([C])C(=[C][C]=[C])[C]=O;116.0491:[C]([C])([C]C(=O)[O])[C]=O;117.0561:[C]([C])([C]C(=O)[O])[C][O];118.0645:[C]([C])([C]C(=O)[O])[C][O];128.0491:[C]([C])([C]([C])C(=O)[O])[C]=O;129.0465:[C]([C])([C]([C])C(=O)[O])[C]=O;130.0651:[C]([C])([C]([C])C(=O)[O])[C][O];131.0669:[C]([C])([C]([C])C(=O)[O])[C][O];142.0536:[C](=[C])[C]([C]([C])[C]=O)C(=O)[O];143.0603:[C](=[C])[C]([C]([C])[C][O])C(=O)[O];153.0432:[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O];163.0275:[C]([C])C(=[C][C]=[C][C]C(=O)[O])[C]=O;169.0469:[C]([C]=[C][C]C(=O)[O])=C([C])C([O])=O;169.0766:[C]([C])C(=[C][C]=[C][C]C(=O)[O])[C][O];171.0746:[C][C]=[C][C]([C]([C])C(=O)[O])C(=O)[O];197.0817:[C]([C]=[C][C]([C][C])C(=O)[O])=C([C])C([O])=O;225.0659:[C]([C]=[C][C]([C]([C])[C]=O)C(=O)[O])=C([C])C([O])=O;239.0922:[C]([C])C(=[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O])C([O])=O;240.0942:[C]([C])C(=[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O])C([O])=O;243.075:[C]([C]=[C][C]([C]([C])C(=O)[O])C(=O)[O])=C([C])C([O])=O 256.094688232 CNP0203122 C12H16O6 77.0375:[C6H7-2H]+;81.0693:[C6H7+H]+H+;105.0448:[C7H7O-2H]+;116.0491:[C5H5O3+2H]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H6O3+2H]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;197.0817:[C10H11O4+H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA VGXLURQUYDFNJB 402.6657558935573 77.0375_66.6;81.0693_21.4;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;197.0817_37.6;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 22 46 574 574_CNP0203122 0.38487873500135705
0.4567931247731206 InChI=1S/C12H16O6/c1-12(2)8(10(15)17-3)6(13)5-7(14)9(12)11(16)18-4/h8-9H,5H2,1-4H3 348.0;1044.0;696.0;360.0;843.0;743.0;796.0;448.0;1044.0;1144.0;1244.0;696.0;696.0;1056.0;908.0;1044.0;1044.0;1044.0;1256.0 2 116.0491:C([C])([C]C(=O)O[C])=O;128.0491:[C]([C]=O)(C(=O)O[C])[C][C];129.0465:[C]([C]=O)(C(=O)O[C])[C][C];130.0651:[C]([C]=O)(C(=O)O[C])[C][C];142.0536:[C]([C]=O)(C(=O)O[C])[C]([C])[C];143.0603:[C]([C]=O)(C(=O)O[C])[C]([C])[C];153.0432:[C]([C]C([C]([C]=O)[C]([C])[C])=O)=O;163.0275:C1([C]C([C]([C]=O)C([C])([C])[C]1)=O)=O;169.0469:[C]([C]C([C](C(=O)O[C])[C][C])=O)=O;169.0766:C([C])([C](C(=O)O[C])C([C])([C])[C])=O;171.0746:C([C][C]([C])[C]C(=O)O[C])(=O)O[C];185.0571:C([C]C([C]C(=O)O[C])=O)([C][C]=O)=O;197.0817:C1([C]C([C](C(=O)O[C])C([C])([C])[C]1)=O)=O;199.0707:[C]([C]=O)(C(=O)O[C])[C]([C])[C]C(=O)O[C];215.0824:[C]([C]=O)(C(=O)O[C])C([C])([C])[C]C(=O)O[C];225.0659:C1([C]C([C](C(=O)O[C])C([C])([C])[C]1[C]=O)=O)=O;239.0922:[C]1[C]C([C](C(=O)O[C])C([C])([C])[C]1C(=O)O[C])=O;240.0942:[C]1[C]C([C](C(=O)O[C])C([C])([C])[C]1C(=O)O[C])=O;243.075:C1([C]C([C](C(=O)O[C])[C]([C])[C]1C(=O)O[C])=O)=O 256.094688232 CNP0179843 C12H16O6 116.0491:[C5H6O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H13O3]+;171.0746:[C8H11O4]+;185.0571:[C8H6O5+2H]+H+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA YSNJGUXNHJHWJZ 388.0450137897956 116.0491_223.6;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 19 46 574 574_CNP0179843 0.38063773105517684
0.4544250851202407 InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15) 348.0;1291.0;1056.0;1156.0;1703.0;808.0;1915.0;360.0;460.0;1256.0;448.0;1256.0;1520.0;1256.0;1520.0;1056.0;696.0;708.0;896.0;1056.0 2 81.0693:[C]([C])[C][C][C][C];95.0844:[C]([C])[C][C][C][C][C];104.0497:[C]([C][C][O])([C][O])[O];116.0491:[C]([C]C(=O)[O])C(=[C])[O];128.0491:[C]([C])C(C(=[C][O])[C]=O)=O;129.0465:[C]([C])[C]C([C]C(=O)[O])=O;142.0536:[C]([C])[C]C(C(=[C][O])[C]=O)=O;143.0603:[C]([C])[C][C]C([C]C(=O)[O])=O;153.0432:[C]([C])[C][C]C(C(=[C][O])[C]=O)=O;169.0469:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;169.0766:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O;171.0746:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;185.0571:[C]([C])C([C]=C([C]([C]C(=O)[O])[O])[O])=O;197.0817:[C]([C])[C][C][C]C(C1=C([C]OC1=O)[O])=O;199.0707:[C]([C])[C]C([C]=C([C]([C]C(=O)[O])[O])[O])=O;215.0824:[C]([C])[C][C]C([C]=C([C]([C]C(=O)[O])[O])[O])=O;225.0659:[C]([C])[C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;239.0922:[C]([C])[C][C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;240.0942:[C]([C])[C][C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;243.075:[C]([C])[C][C]C(C1=C([C]([C]C(=O)[O])OC1=O)[O])=O 256.094688232 CNP0310681 C12H16O6 81.0693:[C6H11-2H]+;95.0844:[C7H11]+;104.0497:[C4H5O3+2H]+H+;116.0491:[C5H5O3+2H]+H+;128.0491:[C6H5O3+2H]+H+;129.0465:[C6H6O3+2H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H9O3]+;169.0469:[C8H8O4]+H+;169.0766:[C9H12O3]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA YZMZGKYVOIAWJS 386.0333679704481 81.0693_21.4;95.0844_19.5;104.0497_218.8;116.0491_223.6;128.0491_138.0;129.0465_28.5;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0310681 0.3809794932703506
1.0 InChI=1S/C15H20N2O2/c1-16(2)13-8-9-14(18)17(15(13)19)11-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3 753.0;1729.0;696.0;796.0;348.0;448.0;405.0;305.0;305.0;653.0;710.0;610.0;710.0;1201.0;1396.0;1201.0;653.0;348.0;1396.0;1396.0;1058.0;753.0;653.0 2 69.0696:[c]([c])[c][C][C];86.0965:[C][C][C]N([C])[C];87.0996:[C][C][C]N([C])[C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];114.0915:[C][C][C]([C]=O)N([C])[C];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0837:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:C([C]N([C])[C])([N][C]=O)=O;132.0807:[c]1[c][c][c]c([c]1)[C][C][N][C];144.0802:C([C])([N]C([C]N([C])[C])=O)=O;148.0756:[c]1[c][c][c]c([c]1)[C][C][N][C]=O;170.1048:[C]1[C][C](C(N([C])C1=O)=O)N([C])[C];188.1434:[c]1[c][c][c]c([c]1)[C][C][N][C][C]N([C])[C];189.1461:[c]1[c][c][c]c([c]1)[C][C][N][C][C]N([C])[C];216.1382:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])[N][C])=O;217.1425:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C])N([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])N([C])[C])=O;234.1683:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])N([C])[C])=O 260.15247788 CNP0375760 C15H20N2O2 69.0696:[C5H6+2H]+H+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;104.0565:[C8H9-H]+;105.0695:[C8H9]+;106.0712:[C8H9]+H+;114.0915:[C6H11NO]+H+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C8H9N+H]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H9N]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H18N2O-H]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA ALIBGDLGPQIBDM 335.1128149733927 69.0696_24.0;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;104.0565_14.6;105.0695_48.5;106.0712_11.7;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 23 33 576 576_CNP0375760 0.6094828672751704
0.910262209684493 InChI=1S/C15H20N2O2/c1-11(18)5-6-16-8-12-7-13(10-16)14-3-2-4-15(19)17(14)9-12/h2-4,12-13H,5-10H2,1H3 753.0;1306.0;1596.0;1406.0;1306.0;696.0;1549.0;1449.0;1349.0;1322.0;1539.0;1439.0;1496.0;696.0;1406.0;1091.0;1001.0;448.0;348.0;653.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C][C][C])[N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];114.0915:[C]([C]C([C])=O)N([C])[C];117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]([C]C([C])=O)[N][C][C][C]nc=O;188.1434:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C])[C]3)c12;189.1461:[c]([c][c])c1[C]2[C][C]([C]N([C][C])[C]2)[C]n1;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;217.1425:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;233.1649:[c]([c][c])c1[C]2[C][C]([C]N([C][C]C([C])=O)[C]2)[C]n1;234.1683:[c]([c][c])c1[C]2[C][C]([C]N([C][C]C([C])=O)[C]2)[C]n1 260.15247788 CNP0280587 C15H20N2O2 69.0696:[C5H8]+H+;86.0965:[C5H9N+2H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C7H10N2-H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H15N2]+H+;189.1461:[C12H17N2]+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA XXSOVMSTJJYBOO 305.0405314512711 69.0696_24.0;86.0965_371.1;91.0539_157.0;93.0692_23.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0280587 0.5899851048508257
0.8992226068923842 InChI=1S/C15H20N2O2/c1-11(2)16-8-7-13-10-19-15(18)17(13)14-6-4-3-5-12(14)9-16/h3-6,11,13H,7-10H2,1-2H3 765.0;1570.0;653.0;753.0;610.0;915.0;1015.0;1058.0;958.0;1058.0;1158.0;1115.0;958.0;1158.0;1318.0;610.0;1001.0;1101.0;1056.0;1013.0;665.0 2 85.0395:[C]([C])[C]O[C]=O;86.0965:[C]([C])[N][C]([C])[C];87.0996:[C]([C])[N][C]([C])[C];91.0539:[c]1[c][c]c([C])[c][c]1;104.0565:[c]1[c][c]c([C][N])[c][c]1;106.0712:[c]1[c][c]c([C][N])[c][c]1;117.0568:[c]1[c][c]c([C][N][C])[c][c]1;118.066:[c]1[c][c]c([C][N][C])[c][c]1;120.0807:[c]1[c][c]c([C][N][C])[c][c]1;121.0837:[c]1[c][c]c([C][N][C])[c][c]1;130.0644:[C]([C][C]1[C]OC([N]1)=O)[N];132.0807:[c]1[c][c]c([C][N][C][C])[c][c]1;144.0802:[C]([C][C]1[C]OC([N]1)=O)[N][C];148.0756:[c]1[c][c]c([C])c([c]1)[N][C][C][O];170.1048:[C]([C][C]1[C]OC([N]1)=O)[N][C]([C])[C];188.1434:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];189.1461:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];216.1382:[c]1[c][c]c2[C]N([C][C][C]N(c2[c]1)[C]=O)[C][C];217.1425:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C][C];233.1649:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C]([C])[C];234.1683:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C]([C])[C] 260.15247788 CNP0419601 C15H20N2O2 85.0395:[C4H5O2]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H6]+H+;104.0565:[C7H6N]+;106.0712:[C7H6N+H]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H10N]+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H14N2O2]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C13H15N2O]+H+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA UAMSHBMLEGPHGI 301.3410190834194 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;104.0565_14.6;106.0712_11.7;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 21 33 576 576_CNP0419601 0.5801595105361987
0.8689267638833754 InChI=1S/C15H20N2O2/c1-16-8-12(14-4-2-3-5-15(14)16)9-17-6-7-19-11-13(18)10-17/h2-5,8,13,18H,6-7,9-11H2,1H3 2144.0;1170.0;958.0;1325.0;1158.0;1225.0;853.0;753.0;808.0;753.0;853.0;1324.0;1729.0;348.0;448.0;305.0;1530.0;765.0;2032.0;653.0;653.0;2044.0 2 91.0539:[C]([C][N])([C][O])[O];103.0541:[C]([C][N])([C]O[C])[O];104.0565:[c]1[c][c][c]c([c]1)n[C];105.0695:[C]([C][N])([C]O[C])[O];106.0712:[c]1[c][c][c]c([c]1)n[C];113.0345:[c]1[c][c]c2[c][c]nc2[c]1;114.0414:[c]1[c][c]c2[c][c]nc2[c]1;114.0915:[C]1[C]N([C])[C][C][C]O1;117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]1[c][c][c]c([c]1)n([C])[c];121.0837:[c]([c])c1[c]c([c]n1[C])[C];130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0802:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];170.1048:[C]1[C]N([C][c][c][n])[C][C]([C]O1)[O];188.1434:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C];189.1461:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C];216.1382:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C]O[C];217.1425:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C]O[C];233.1649:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C][C]([C])[O];234.1683:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C][C]([C])[O] 260.15247788 CNP0052522 C15H20N2O2 91.0539:[C3H6NO2+2H]+H+;103.0541:[C4H8NO2]+H+;104.0565:[C7H7N-H]+;105.0695:[C4H8NO2+2H]+H+;106.0712:[C7H7N]+H+;113.0345:[C8H5N-2H]+;114.0414:[C8H5N-H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H5N+H]+H+;118.066:[C8H5N+2H]+H+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C9H8N]+;132.0807:[C9H8N+H]+H+;144.0802:[C10H10N]+;170.1048:[C8H13N2O2]+H+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA JCWNGCFZWYPWJC 291.18849385067847 91.0539_157.0;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 22 33 576 576_CNP0052522 0.5606630504182096
0.8531086996243334 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 753.0;1306.0;1406.0;1306.0;1406.0;696.0;1549.0;1449.0;1349.0;1449.0;1539.0;1439.0;1496.0;696.0;1406.0;1013.0;1013.0;696.0;696.0;653.0 2 69.0696:[C]([C])([C])[C][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];97.0649:[C]([C])[C][C][C]([C])[O];114.0915:[C]1[C][C]([C][C]N1[C])[O];117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[c]([c][c])c1[C][C][C][C]n1;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]1[C][C]([C][C]([C][C]nc=O)[N]1)[O];188.1434:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;189.1461:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3[C])c12)=O;217.1425:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3[C])c12)=O;233.1649:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C][C]([C][C]N3[C]2)[O];234.1683:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C][C]([C][C]N3[C]2)[O] 260.15247788 CNP0211933 C15H20N2O2 69.0696:[C5H8]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;97.0649:[C6H10O-H]+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C8H9N+H]+H+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA AOOCSKCGZYCEJX 285.8876578094009 69.0696_24.0;91.0539_157.0;93.0692_23.7;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0211933 0.5689102607768953
0.8149810758039084 InChI=1S/C15H20N2O2/c1-2-4-14(18)16-8-11-7-12(10-16)13-5-3-6-15(19)17(13)9-11/h3,5-6,11-12H,2,4,7-10H2,1H3 753.0;1306.0;1596.0;1406.0;1306.0;696.0;1549.0;1449.0;1349.0;1322.0;1539.0;1439.0;1496.0;696.0;1406.0;1596.0;1496.0;1091.0;1001.0;653.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C])[C][C][N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];114.0915:[C]([C])[C]C(N([C])[C])=O;117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]([C])[C]C([N][C][C][C]nc=O)=O;188.1434:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;189.1461:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;217.1425:[C]([C])C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;233.1649:[C]([C])[C]C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;234.1683:[C]([C])[C]C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O 260.15247788 CNP0361876 C15H20N2O2 69.0696:[C5H8]+H+;86.0965:[C5H9N+2H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C7H10N2-H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H18N2-2H]+;189.1461:[C12H18N2-H]+;216.1382:[C13H15N2O]+H+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA QABVKJWEQZBVIK 273.1106024626917 69.0696_24.0;86.0965_371.1;91.0539_157.0;93.0692_23.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0361876 0.558891191658318
0.7941348428866041 InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18) 753.0;1266.0;1061.0;348.0;448.0;2142.0;2342.0;753.0;653.0;653.0;753.0;696.0;796.0;610.0;1061.0;961.0;1061.0;970.0;1170.0;1201.0;610.0;348.0;908.0;753.0;653.0;1061.0 2 69.0696:[C]([C])[C]([C])[C];85.0395:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])[C]([C])[C][N];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])[c][C][C][C][O];97.0649:[c]([c])[c][C][C][C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C=1([C]N=C([C]N1)[O])[O];114.0414:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)[C][C][N];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0807:[c]1[c][c][c]c([c]1)[C][C][C]=[N];144.0802:[C]([C])([C])[C](C(=[N])[O])N=[C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1048:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];183.0632:[c]1[c][c][c]c([c]1)[C][C]2[C]=N[C]C(=N2)[O];216.1382:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];217.1425:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];233.1649:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N] 260.15247788 CNP0076502 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H4N2O]+H+;86.0965:[C5H10N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H8-H]+;104.0565:[C8H8]+;105.0695:[C8H8]+H+;106.0712:[C8H8+H]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+ UHFFFAOYSA FLAZKCMOQNUBTK 266.1247626681828 69.0696_24.0;85.0395_94.2;86.0965_371.1;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0 26 33 576 576_CNP0076502 1.0
0.7941348428866041 InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18) 753.0;1266.0;1061.0;348.0;448.0;2142.0;2342.0;753.0;653.0;653.0;753.0;696.0;796.0;610.0;1061.0;961.0;1061.0;970.0;1170.0;1201.0;610.0;348.0;908.0;753.0;653.0;1061.0 2 69.0696:[C]([C])([C])[C][C];85.0395:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])([C])[C][C][N];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])[c][C][C][C][O];97.0649:[c]([c])[c][C][C][C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C=1([C]N=C([C]N1)[O])[O];114.0414:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)[C][C][N];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0807:[c]1[c][c][c]c([c]1)[C][C][C]=[N];144.0802:[C]([C])[C][C](C(=[N])[O])N=[C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1048:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];183.0632:[c]1[c][c][c]c([c]1)[C][C]2C(=N[C][C]=N2)[O];216.1382:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];217.1425:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N] 260.15247788 CNP0154526 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H4N2O]+H+;86.0965:[C5H10N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H8-H]+;104.0565:[C8H8]+;105.0695:[C8H8]+H+;106.0712:[C8H8+H]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+ UHFFFAOYSA QPDMOMIYLJMOQJ 266.1247626681828 69.0696_24.0;85.0395_94.2;86.0965_371.1;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0 26 33 576 576_CNP0154526 1.0
0.7920065478912551 InChI=1S/C15H20N2O2/c1-11(2)13-14(18)17(15(19)16-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,16,19) 753.0;1353.0;958.0;348.0;448.0;448.0;348.0;348.0;696.0;796.0;1058.0;405.0;1834.0;1834.0;1201.0;710.0;1278.0;1877.0;348.0;710.0;610.0;653.0 2 69.0696:[C]([C])([C])[C][C];85.0395:[C]([C])[N]C(=[N])[O];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C1([C]N=C(N1[C])[O])=O;114.0414:C1([C]N=C(N1[C])[O])=O;114.0915:[C]([C])([C])[C]C([N][C])=O;118.066:[c]1[c][c][c]c([c]1)[C][C][C];120.0807:[c]([c])c([c][c])[C][C][C][N];121.0837:[c]([c])c([c][c])[C][C][C][N];130.0644:[C][C][C]N([C]=O)C(=[N])[O];132.0807:[c]1[c][c][c]c([c]1)[C][C][C][N];144.0802:[c]1[c][c][c]c([c]1)[C][C][C][N][C];148.0756:[c]([c])c([c][c])[C][C][C][N][C]=O;170.1048:[C]([C])N1C([C]([C]([C])[C])N=C1[O])=O;216.1382:[c]1[c][c][c]c([c]1)[C][C][C][N]C([C][C]([C])[C])=O;217.1425:[c]1[c][c][c]c([c]1)[C][C][C][N]C([C][C]([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C][C][N]C(=N[C][C]([C])[C])[O];234.1683:[c]1[c][c][c]c([c]1)[C][C][C][N]C(=N[C][C]([C])[C])[O] 260.15247788 CNP0387275 C15H20N2O2 69.0696:[C5H8]+H+;85.0395:[C3H5N2O]+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;104.0565:[C8H9-H]+;105.0695:[C8H9]+;106.0712:[C8H9]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H10NO+H]+H+;118.066:[C9H11-H]+;120.0807:[C8H10N]+;121.0837:[C8H10N]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H11N-H]+;144.0802:[C10H10N]+;148.0756:[C9H10NO]+;170.1048:[C8H13N2O2]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA PWZRLOPDPFATNF 265.41154374119765 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 22 33 576 576_CNP0387275 0.5674557620640519
0.7887404139014088 InChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)13(18)17-15(14(16)19)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,19)(H,17,18) 796.0;2167.0;1001.0;348.0;448.0;1629.0;1048.0;1048.0;1148.0;865.0;1044.0;1044.0;1101.0;1148.0;1048.0;1148.0;865.0;1244.0;1244.0;1144.0;348.0;348.0;348.0;1639.0 2 69.0696:[C]([C][C][C])[C];85.0395:[C]([C])(C(=[N])[O])[N];91.0539:[c]1[c]c([C])[c][c][c]1;93.0692:[c]1[c]c([C])[c][c][c]1;95.0493:[c]([c][c][C])[c][C]=O;103.0541:[c]1[c]c([C])[c][c]c1[C];104.0565:[c]1[c]c([C])[c][c]c1[C];105.0695:[c]1[c]c([C])[c][c]c1[C];106.0712:[C]1[C][C][C][C]([C]1)[C]=[N];113.0345:[C]([C])(C(=[N])[O])[N][C]=O;114.0414:[C]([C])(C(=[N])[O])[N][C]=O;114.0915:[C]([C])[C]([C][C])C(=[N])[O];117.0568:[c]1[c]c([C])[c][c]c1[C][N];118.066:[c]1[c]c([C])[c][c]c1[C][N];120.0807:[c]1[c]c([C])[c][c]c1[C][N];121.0837:[C]1[C][C][C]C([C]1)([C]=[N])[N];130.0644:[C]([C])[C](C(=[N])[O])[N][C]=O;144.0802:[C]([C])C([C])(C(=[N])[O])[N][C]=O;148.0756:[c]1[c]c([C])[c][c]c1C([N][C])=O;170.1048:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N][C]=O;216.1382:[C]1[C][C][C][C]([C]1)[N]C(c2[c][c]c([C])[c][c]2)=O;217.1425:[C]1[C][C][C][C]([C]1)[N]C(c2[c][c]c([C])[c][c]2)=O;233.1649:[c]1[c]c([C])[c][c]c1[C][N]C([C][C])([C][C])C(=[N])[O];234.1683:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N][C]c([c])[c][c][c][C] 260.15247788 CNP0124698 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H5N2O]+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H5O+H]+H+;103.0541:[C8H7]+;104.0565:[C8H7]+H+;105.0695:[C8H7+H]+H+;106.0712:[C7H10N-2H]+;113.0345:[C4H5N2O2]+;114.0414:[C4H5N2O2]+H+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C7H11N2-2H]+;130.0644:[C5H7N2O2+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H8NO+H]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C14H18NO]+;217.1425:[C14H18NO]+H+;233.1649:[C14H18N2O+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA HKWSHKGJMBNYRJ 264.31702038578 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;95.0493_16.8;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 24 33 576 576_CNP0124698 0.5459425860772416
0.7850847318744382 InChI=1S/C15H20N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,6,10-11,13,15,19H,2,4-5,7-9H2 796.0;1306.0;1306.0;1406.0;1977.0;696.0;1813.0;1613.0;1549.0;1539.0;1439.0;1496.0;696.0;1013.0;1013.0;696.0;696.0;696.0 2 69.0696:[C]([C])([C])[C][C];95.0493:[C]([C])([C])[c][c]c=O;97.0649:[C]([C])[C][C][C]([C])[O];106.0712:[C]1[C][C]([C])[c]n([c])[C]1;114.0915:[C]1[C][C]([C][C]N1[C])[O];118.066:[C]1[C][C]([C])c([c])n([c])[C]1;120.0807:[C]1[C][C]([C])c([c])n([c])[C]1;121.0837:[C]1([C][C][C]N([C])[C]1[C])[C];130.0644:[c]1[c][c][c]c2[C][C][C][C]n12;132.0807:[c]1[c][c][c]c2[C][C][C][C]n12;144.0802:[c]1[c][c][c]c2[C]([C][C][C]n12)[C];148.0756:[c]1[c]c([c]c2[C][C][C][C]n12)=O;188.1434:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;189.1461:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;216.1382:[c]1[c]c([c]c2[C]3[C][C]([C]n12)[C]([C])N([C])[C]3)=O;217.1425:[c]1[c]c([c]c2[C]3[C][C]([C]n12)[C]([C])N([C])[C]3)=O;233.1649:[c]([c])n1[C][C]2[C][C]([C]N3[C][C][C]([C][C]23)[O])c1[c];234.1683:[c]([c])n1[C][C]2[C][C]([C]N3[C][C][C]([C][C]23)[O])c1[c] 260.15247788 CNP0109604 C15H20N2O2 69.0696:[C5H8]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H10O-H]+;106.0712:[C7H9N-H]+;114.0915:[C6H11NO]+H+;118.066:[C8H10N-2H]+;120.0807:[C8H10N]+;121.0837:[C8H13N-2H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA YQTCCIGKXNORHR 263.0919544910742 69.0696_24.0;95.0493_16.8;97.0649_13.4;106.0712_11.7;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 18 33 576 576_CNP0109604 0.5432027917548137
0.7167806417599476 InChI=1S/C15H20N2O2/c18-14-5-3-4-13-11-8-12(10-17(13)14)15(19)6-1-2-7-16(15)9-11/h3-5,11-12,19H,1-2,6-10H2 753.0;1449.0;1406.0;1306.0;1406.0;696.0;1539.0;1439.0;1496.0;696.0;1406.0;1013.0;1013.0;1056.0;1056.0;653.0 2 86.0965:[C]([C][C])[C][N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];97.0649:[C]([C])[C]([C]([C])[C])[O];114.0915:[C]1[C][C][C](N([C]1)[C])[O];130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]1[C][C]C([C][C]nc=O)([N][C]1)[O];188.1434:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n[C]3;189.1461:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n[C]3;216.1382:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n([C]3)c=O;217.1425:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n([C]3)c=O;233.1649:[C]1[C][C]C2([C]3[C][C]([C]N2[C]1)c([c][c][c])n[C]3)[O];234.1683:[C]1[C][C]C2([C]3[C][C]([C]N2[C]1)c([c][c][c])n[C]3)[O] 260.15247788 CNP0263503 C15H20N2O2 86.0965:[C5H10N+H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;97.0649:[C6H10O-H]+;114.0915:[C6H11NO]+H+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA MXLZWCVWIHFEPQ 240.202378578611 86.0965_371.1;91.0539_157.0;93.0692_23.7;97.0649_13.4;114.0915_77.1;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0263503 0.5232693149054202
0.7152499980244859 InChI=1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19) 2167.0;1630.0;305.0;305.0;1773.0;796.0;1224.0;1324.0;1530.0;1530.0;348.0;448.0;1773.0;653.0;853.0;653.0;1573.0;908.0;1572.0;1572.0;1584.0;1584.0;2067.0 2 85.0395:[c]([c])[C]C(=O)[O];86.0965:[C]([C][C]([C])[C])[N];87.0996:[C]([C][C]([C])[C])[N];91.0539:[c]1[c][c]c([c])[c][c]1;103.0541:[C]([C])[N][C]C(=O)[O];104.0565:[c]1[c][c][c]c([c]1)n[c];106.0712:[c]1[c][c][c]c([c]1)n[c];113.0345:[c]([c][n])[C](C(=O)[O])[N];114.0414:[c]([c][n])[C](C(=O)[O])[N];117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;121.0837:[C]([C][C]([C])[C])[N][C][c][c];130.0644:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0807:[c]1[c][c]c2c([c]nc2[c]1)[C];144.0802:[c]1[c][c]c2c([c]nc2[c]1)[C][N];170.1048:[C]([C][C][C])[N][C]([c][c][n])C(=O)[O];183.0632:[c]1[c][c]c2c([c]nc2[c]1)[C]([C]=O)[N][C];188.1434:[c]([c])c1[c]c([c]n1)[C][N][C][C][C]([C])[C];189.1461:[c]([c])c1[c]c([c]n1)[C][N][C][C][C]([C])[C];216.1382:[c]([c])c1[c]c([c]n1)[C]([C]=O)[N][C][C][C]([C])[C];217.1425:[c]([c])c1[c]c([c]n1)[C]([C]=O)[N][C][C][C]([C])[C];233.1649:[c]([c])c1c([c])c([c]n1)[C]([C][O])[N][C][C][C]([C])[C];234.1683:[c]([c])c1c([c])c([c]n1)[C]([C][O])[N][C][C][C]([C])[C] 260.15247788 CNP0396677 C15H20N2O2 85.0395:[C4H3O2+H]+H+;86.0965:[C5H12N]+;87.0996:[C5H12N]+H+;91.0539:[C7H4+2H]+H+;103.0541:[C4H7NO2+H]+H+;104.0565:[C7H6N]+;106.0712:[C7H6N+H]+H+;113.0345:[C4H5N2O2]+;114.0414:[C4H5N2O2]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;121.0837:[C8H13N-2H]+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C9H8N2]+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA CSSNEFYHYSDKOT 239.68944024769905 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;117.0568_14.0;118.066_18.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 23 33 576 576_CNP0396677 0.5269108323566293
0.6949176456713095 InChI=1S/C15H20N2O2/c1-17(19)12-6-5-9-14(17)15(18)16-11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14H,5-6,9,12H2,1H3,(H,16,18) 958.0;2031.0;1260.0;1360.0;612.0;1729.0;1323.0;305.0;305.0;405.0;1937.0;1158.0;1058.0;348.0;613.0;613.0;808.0;1158.0;710.0;448.0;612.0;610.0;710.0;1460.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C][C])[C][N][C];87.0996:[C]([C][C])[C][N][C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]([c])c([c][c])[C]=[C];97.0649:[C]([C][C][C][C][O])[C];103.0541:[c]1[c][c][c]c([c]1)[C]=[C];104.0565:[c]1[c][c][c]c([c]1)[C]=[C];105.0695:[c]1[c][c][c]c([c]1)[C]=[C];106.0712:[c]([c])c([c][c])[C]=[C][N];113.0345:[C]([C])(C(=[N])[O])[N]([C])=O;114.0414:[C]([C])(C(=[N])[O])[N]([C])=O;114.0915:[C]1[C][C][C]N([C])([C]1)=O;117.0568:[c]1[c][c][c]c([c]1)[C]=[C][N];118.066:[c]1[c][c][c]c([c]1)[C]=[C][N];130.0644:[c]1[c][c][c]c([c]1)[C]=[C]N=[C];132.0807:[C]([C])[C](C(=[N])[O])[N]([C])=O;144.0802:[C]1[C][C][C](C(=[N])[O])[N]([C]1)=O;148.0756:[c]1[c][c][c]c([c]1)[C]=[C]N=[C][O];170.1048:[C]1[C][C][C](C(=N[C])[O])N([C])([C]1)=O;216.1382:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C][C][C][C])[O];217.1425:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C][C][C][C])[O];233.1649:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C]([C][C][C])[N][C])[O];234.1683:[C]1[C][C][C](C(=N[C]=[C]c([c][c])[c][c])[O])N([C])[C]1 260.15247788 CNP0354747 C15H20N2O2 69.0696:[C5H9]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H6]+H+;93.0692:[C7H6+2H]+H+;97.0649:[C6H10O-H]+;103.0541:[C8H7]+;104.0565:[C8H7]+H+;105.0695:[C8H7+H]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C4H7N2O2-2H]+;114.0414:[C4H7N2O2-H]+;114.0915:[C6H12NO]+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;130.0644:[C9H6N+H]+H+;132.0807:[C5H9N2O2+2H]+H+;144.0802:[C6H10N2O2+H]+H+;148.0756:[C9H8NO+H]+H+;170.1048:[C8H14N2O2]+;216.1382:[C14H17NO]+H+;217.1425:[C14H17NO+H]+H+;233.1649:[C14H18N2O+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA VLTYZZCALDIHPH 232.87580841559523 69.0696_24.0;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 24 33 576 576_CNP0354747 0.523527230219692
0.627681816895785 InChI=1S/C15H20N2O2/c1-3-8-17-9-12-14(10-17)19-13-7-5-4-6-11(13)15(18)16(12)2/h4-7,12,14H,3,8-10H2,1-2H3 753.0;696.0;796.0;1608.0;1170.0;970.0;1113.0;1408.0;1408.0;1608.0;1213.0;1349.0;1013.0;1058.0;958.0;653.0 2 86.0965:[C]([C])[C]N([C])[C];87.0996:[C]([C])[C]N([C])[C];91.0539:[c]1[c][c]c([c][c]1)[C];95.0493:[C]1([C][N][C][C]1)[N][C];97.0649:[C]1([C][N][C][C]1)[N][C];114.0915:[C]([C])N1[C][C][C]([C]1)[O];117.0568:[c]1[c][c]c([c][c]1)[C][N][C];118.066:[c]1[c][c]c([c][c]1)[C][N][C];120.0807:[c]1[c][c]c([c][c]1)[C][N][C];144.0802:[C]1([C][N][C][C]1[O])N([C])[C]=O;148.0756:[c]1[c][c][c]c([c]1)O[C][C][N][C];170.1048:[C]([C])[C]N1[C][C]([C]([C]1)[O])[N][C]=O;216.1382:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N];217.1425:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N];233.1649:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N][C];234.1683:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N][C] 260.15247788 CNP0016246 C15H20N2O2 86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H4+2H]+H+;95.0493:[C5H9N2-2H]+;97.0649:[C5H9N2]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA PPWBJRKLBIJTLZ 210.34422056756011 86.0965_371.1;87.0996_20.6;91.0539_157.0;95.0493_16.8;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0016246 0.4881696903070325
0.627681816895785 InChI=1S/C15H20N2O2/c1-10(2)17-8-12-14(9-17)19-13-7-5-4-6-11(13)15(18)16(12)3/h4-7,10,12,14H,8-9H2,1-3H3 753.0;696.0;796.0;1608.0;1170.0;970.0;1113.0;1408.0;1408.0;1608.0;1213.0;1349.0;1013.0;1058.0;958.0;653.0 2 86.0965:[C]([C])([C])N([C])[C];87.0996:[C]([C])([C])N([C])[C];91.0539:[c]1[c][c]c([c][c]1)[C];95.0493:[C]1([C][N][C][C]1)[N][C];97.0649:[C]1([C][N][C][C]1)[N][C];114.0915:[C]([C])N1[C][C][C]([C]1)[O];117.0568:[c]1[c][c]c([c][c]1)[C][N][C];118.066:[c]1[c][c]c([c][c]1)[C][N][C];120.0807:[c]1[c][c]c([c][c]1)[C][N][C];144.0802:[C]1([C][N][C][C]1[O])N([C])[C]=O;148.0756:[c]1[c][c][c]c([c]1)O[C][C][N][C];170.1048:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]=O;216.1382:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N])[C]([C])[C];217.1425:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N])[C]([C])[C];233.1649:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]([C])[C];234.1683:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]([C])[C] 260.15247788 CNP0016820 C15H20N2O2 86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H4+2H]+H+;95.0493:[C5H9N2-2H]+;97.0649:[C5H9N2]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA DSQMSHRWTOIZRV 210.34422056756011 86.0965_371.1;87.0996_20.6;91.0539_157.0;95.0493_16.8;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0016820 0.4880352965276428
0.6255882972308855 InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2 753.0;1306.0;1449.0;1349.0;1349.0;1306.0;1013.0;1013.0;1056.0;1056.0;1349.0;653.0 2 69.0696:[C]([C][C])[C][C];86.0965:[C][C][C][N][C][C];95.0493:[c]([c][c])[c][C]([C])[O];97.0649:[C]([C][C])[C]([c][c])[O];114.0915:[C]([C][C][N][C][C])[C][O];148.0756:[c]1[c][c]c(n([C][C]([C])[C])[c]1)=O;188.1434:[C]1[C][C]N2[C][C][C][C]3c([c])n[C][C]1[C]32;189.1461:[C]1[C][C]N2[C][C][C][C]3c([c])n[C][C]1[C]32;216.1382:[C]1[C][C]N2[C][C][C][C]3c([c])n([C][C]1[C]32)c=O;217.1425:[C]1[C][C]N2[C][C][C][C]3c([c])n([C][C]1[C]32)c=O;233.1649:[C]1[C][C]N2[C][C][C]C3(c([c][c][c])n[C][C]1[C]32)[O];234.1683:[C]1[C][C]N2[C][C][C]C3(c([c][c][c])n[C][C]1[C]32)[O] 260.15247788 CNP0301996 C15H20N2O2 69.0696:[C5H9]+;86.0965:[C5H10N+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;114.0915:[C6H11NO]+H+;148.0756:[C9H9NO]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA NQNMKNJFVDSBHZ 209.6426552994535 69.0696_24.0;86.0965_371.1;95.0493_16.8;97.0649_13.4;114.0915_77.1;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0301996 0.496504912565742
0.6194107832808136 InChI=1S/C15H20N2O2/c1-10(2)17-9-11-8-13(17)15(18)16(3)12-6-4-5-7-14(12)19-11/h4-7,10-11,13H,8-9H2,1-3H3 753.0;1713.0;1877.0;1977.0;765.0;665.0;1156.0;1451.0;1451.0;1651.0;1608.0;1170.0;1570.0;970.0;1058.0;958.0;653.0 2 86.0965:[C]([C])([C])[N][C][C];95.0493:[c]([c])[c]O[C]([C])[C];97.0649:[c]([c])[c]O[C]([C])[C];104.0565:[c]1[c][c]c([c][c]1)[N][C];106.0712:[c]1[c][c]c([c][c]1)[N][C];114.0915:[C]([C])N1[C][C]([C][C]1)[O];117.0568:[c]1[c][c]c([c][c]1)N([C])[C];118.066:[c]1[c][c]c([c][c]1)N([C])[C];120.0807:[c]1[c][c]c([c][c]1)N([C])[C];121.0837:[C]([C])([C])N1[C][C][C][C]1[C];144.0802:[C]1([C][C](C([N][C])=O)[N][C]1)[O];148.0756:[c]([c])c(c([c][c])O[C][C])[N][C];170.1048:[C]([C])([C])N1[C][C]([C][C]1C([N])=O)[O];216.1382:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N];217.1425:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N];233.1649:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N][C];234.1683:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N][C] 260.15247788 CNP0018999 C15H20N2O2 86.0965:[C5H10N+H]+H+;95.0493:[C6H7O]+;97.0649:[C6H7O+H]+H+;104.0565:[C7H7N-H]+;106.0712:[C7H7N]+H+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;121.0837:[C8H13N-2H]+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H10NO]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA XCOJUVASOZALFB 207.5724912101075 86.0965_371.1;95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 17 33 576 576_CNP0018999 0.486464797306598
0.606946706447964 InChI=1S/C15H20N2O2/c1-11(2)9-16-14(18)10-17-8-7-12-5-4-6-13(19-3)15(12)17/h4-8,11H,9-10H2,1-3H3,(H,16,18) 1530.0;2550.0;1837.0;2648.0;1786.0;1529.0;1672.0;765.0;665.0;305.0;865.0;1572.0;1772.0;1785.0;808.0;405.0;865.0;1684.0;1784.0;908.0;1224.0 2 85.0395:C([C]n[c])(=[N])[O];91.0539:[c]([c][c])c([c][c])[c];95.0493:[c][c][c]c([c])O[C];97.0649:[c]([c][c][c]O[C])[c];103.0541:[c]1[c][c][c][c]c1[c][c];104.0565:[c]([c][c])c1[c][c]n[c]1;106.0712:[c]([c])c1[c][c]n([C])[c]1;113.0345:[c]1[c][c][c]c2c1[c][c]n2;114.0414:[c]1[c][c][c]c2c1[c][c]n2;114.0915:[C]([C])([C])[C]N=C([C])[O];117.0568:[c]1[c][c][c]c2c1[c][c]n2;118.066:[c]([c][c])c1[c][c]n([C])[c]1;120.0807:[c]([c][c])c1[c][c]n([C])[c]1;121.0837:[C]([C])([C])[C]N=[C][C]n[c];130.0644:[c]1[c][c][c]c2c1[c][c]n2[C];148.0756:[c]1[c][c]c(c2c1[c][c]n2)O[C];183.0632:[c]1[c][c]c(c2c1[c][c]n2[C][C]=[N])O[C];188.1434:[c]([c])c1[c][c]n([C][C]=N[C][C]([C])[C])[c]1;189.1461:[c]([c])c1[c][c]n([C][C]=N[C][C]([C])[C])[c]1;216.1382:[c]1[c][c][c]c2c1[c][c]n2[C]C(=N[C][C][C])[O];217.1425:[c]([c][c])c1[c][c]n([C]C(=N[C][C]([C])[C])[O])[c]1 260.15247788 CNP0304894 C15H20N2O2 85.0395:[C3H4N2O]+H+;91.0539:[C7H5+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H4+2H]+H+;104.0565:[C7H5N]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;121.0837:[C7H11N2-2H]+;130.0644:[C9H6N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA RFMCCVHDIWTQDR 203.39561933660664 85.0395_94.2;91.0539_157.0;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 21 33 576 576_CNP0304894 0.4760825004200388
0.5862590018513503 InChI=1S/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(H,16,18) 1713.0;2167.0;1158.0;1729.0;853.0;1549.0;2198.0;1201.0;2098.0;1191.0;1091.0;1455.0 2 69.0696:[C](=[C])[C]([C])[C];85.0395:c([c])([C]=O)o[c];86.0965:[C]([C][C][C])[N][C];106.0712:[C](=[C])[C]1[C][N][C][C][C]1;120.0807:[C](=[C])[C]1[C][N][C]([C][C]1)[C];121.0837:[C]1[C][C]2[C][C]([C])N1[C][C]2;188.1434:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];189.1461:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];216.1382:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3;217.1425:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3;233.1649:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C([c][c][c])=O;234.1683:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]c([c])o[c] 260.15247788 CNP0011560 C15H20N2O2 69.0696:[C5H7+H]+H+;85.0395:[C4H2O2+2H]+H+;86.0965:[C5H9N+2H]+H+;106.0712:[C7H10N-2H]+;120.0807:[C8H12N-2H]+;121.0837:[C8H13N-2H]+;188.1434:[C12H17N2-H]+;189.1461:[C12H17N2]+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA JWUROQDDJCRCGY 196.46290441389743 69.0696_24.0;85.0395_94.2;86.0965_371.1;106.0712_11.7;120.0807_999.0;121.0837_74.2;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0011560 0.4660202723344938
0.5835247622290484 InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-5-4-12(19-3)8-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18) 1837.0;2648.0;1572.0;1529.0;808.0;708.0;348.0;908.0;1529.0;1629.0;1585.0;808.0;1529.0;765.0;448.0;908.0;1684.0;1784.0;908.0;1224.0 2 95.0493:[c]([c]c([c])O[C])[c];97.0649:[c][c]c([c][c])O[C];104.0565:[c]([c])c1[c]c([C])[c]n1;106.0712:[C][C]c1[c]nc([c])[c]1;113.0345:[c]1[c][c][c]c2[c][c]nc12;114.0414:[c]1[c][c][c]c2[c][c]nc12;114.0915:[C]([C])N=C([C]([C])[C])[O];117.0568:[c]1[c][c][c]c2[c][c]nc12;118.066:[C][C]c1[c]nc([c])c1[c];120.0807:[C][C]c1[c]nc([c])c1[c];121.0837:[C]([C][c][c])N=[C][C]([C])[C];130.0644:[c]1[c][c][c]c2c([C])[c]nc12;132.0807:[c]([c])c1c([c])c([C][C])[c]n1;144.0802:[c]1[c][c][c]c2c([C][C])[c]nc12;148.0756:[c]1[c]c([c]c2[c][c]nc12)O[C];183.0632:[c]1[c][c][c]c2c([C][C]N=[C][O])[c]nc12;188.1434:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];189.1461:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];216.1382:[c]1[c][c][c]c2c([C][C]N=C([C][C])[O])[c]nc12;217.1425:[c]([c])c1c([c])c([C][C]N=C([C]([C])[C])[O])[c]n1 260.15247788 CNP0130404 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;104.0565:[C7H6N]+;106.0712:[C7H7N]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H11N]+;130.0644:[C9H6N+H]+H+;132.0807:[C9H9N]+H+;144.0802:[C10H8N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA YLBCWMAOAXFOHD 195.5466256772561 95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 20 33 576 576_CNP0130404 0.5139066343021262
0.5835247622290484 InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-8-12(19-3)4-5-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18) 1837.0;2648.0;1572.0;1529.0;808.0;708.0;348.0;908.0;1529.0;1629.0;1585.0;808.0;1529.0;765.0;448.0;908.0;1684.0;1784.0;908.0;1224.0 2 95.0493:[c][c]c([c][c])O[C];97.0649:[c]([c]c([c])O[C])[c];104.0565:[c]([c])c1c([C])[c]n[c]1;106.0712:[C][C]c1[c]n[c]c1[c];113.0345:[c]1[c][c][c]c2c1[c][c]n2;114.0414:[c]1[c][c][c]c2c1[c][c]n2;114.0915:[C]([C])N=C([C]([C])[C])[O];117.0568:[c]1[c][c][c]c2c1[c][c]n2;118.066:[C][C]c1[c]nc([c])c1[c];120.0807:[C][C]c1[c]nc([c])c1[c];121.0837:[C]([C][c][c])N=[C][C]([C])[C];130.0644:[c]1[c][c][c]c2c1c([C])[c]n2;132.0807:[c]([c])c1c([C][C])[c]nc1[c];144.0802:[c]1[c][c][c]c2c1c([C][C])[c]n2;148.0756:[c]1[c]c([c]c2c1[c][c]n2)O[C];183.0632:[c]1[c][c][c]c2c1c([C][C]N=[C][O])[c]n2;188.1434:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];189.1461:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];216.1382:[c]1[c][c][c]c2c1c([C][C]N=C([C][C])[O])[c]n2;217.1425:[c]([c])c1c([C][C]N=C([C]([C])[C])[O])[c]nc1[c] 260.15247788 CNP0244783 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;104.0565:[C7H6N]+;106.0712:[C7H7N]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H11N]+;130.0644:[C9H6N+H]+H+;132.0807:[C9H9N]+H+;144.0802:[C10H8N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA ADLGZQJJWBELOD 195.5466256772561 95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 20 33 576 576_CNP0244783 0.509089071519455
0.5815026295812923 InChI=1S/C15H20N2O2/c1-9(2)7-13-15(5-6-16-13)11-4-3-10(18)8-12(11)17-14(15)19/h3-4,8-9,13,16,18H,5-7H2,1-2H3,(H,17,19) 753.0;1728.0;653.0;753.0;1977.0;908.0;1584.0;1684.0;753.0;653.0;1509.0;1061.0 2 69.0696:[C]([C])([C])[C][C];86.0965:[C]([C])([C])[C][C][N];87.0996:[C]([C])([C])[C][C][N];114.0915:[C]1[C][C]([C]([C])[N]1)[C][O];148.0756:[c]([c])c1c([c])N=C([C]1[C][C])[O];183.0632:[c]1[c][c][c]c2c1C3([C][C][N][C]3)C(=N2)[O];188.1434:[C]1[C]C2(c([c])[c]N=[C]2)[C]([C][C]([C])[C])[N]1;189.1461:[C]1[C]C2(c([c])[c]N=[C]2)[C]([C][C]([C])[C])[N]1;216.1382:[c]1[c]c([c][c]c1[C]2[C][C][N][C]2[C][C]([C])[C])[O];217.1425:[c]1[c]c([c][c]c1[C]2[C][C][N][C]2[C][C]([C])[C])[O];233.1649:[c]1[c]c([c]c(c1[C]2[C][C][N][C]2[C][C]([C])[C])[N])[O];234.1683:[c]1[c]c([c][c]c1C([C][C])([C][C][C]([C])[C])[C][O])[O] 260.15247788 CNP0150184 C15H20N2O2 69.0696:[C5H10-H]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;114.0915:[C6H9NO+2H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H19O2+2H]+H+ UHFFFAOYSA HBHCBIIRYVIJGE 194.8689831134169 69.0696_24.0;86.0965_371.1;87.0996_20.6;114.0915_77.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0150184 0.477898523143334
0.5626438511767731 InChI=1S/C15H20N2O2/c1-3-9(2)13-15(6-7-16-13)11-5-4-10(18)8-12(11)17-14(15)19/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,17,19) 753.0;1728.0;653.0;753.0;1977.0;908.0;1584.0;1684.0;753.0;653.0;1061.0 2 69.0696:[C]([C])[C]([C])[C];86.0965:[C]([C])[C]([C])[C][N];87.0996:[C]([C])[C]([C])[C][N];148.0756:[c]([c])c1c([c])N=C([C]1[C][C])[O];183.0632:[c]1[c][c][c]c2c1C3([C][C][N][C]3)C(=N2)[O];188.1434:[C]([C])[C]([C])[C]1C2([C][C][N]1)c([c])[c]N=[C]2;189.1461:[C]([C])[C]([C])[C]1C2([C][C][N]1)c([c])[c]N=[C]2;216.1382:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c][c]2)[O];217.1425:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c][c]2)[O];233.1649:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c]c2[N])[O];234.1683:[C]([C])[C]([C])[C]C([C][C])(c1[c][c]c([c][c]1)[O])[C][O] 260.15247788 CNP0426155 C15H20N2O2 69.0696:[C5H10-H]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H19O2+2H]+H+ UHFFFAOYSA UKAIGLPSMCEDPR 188.54916479531903 69.0696_24.0;86.0965_371.1;87.0996_20.6;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 11 33 576 576_CNP0426155 0.47204434358226005
0.5142060543031128 InChI=1S/C15H20N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,16,19)(H,17,18) 796.0;1937.0;1173.0;973.0;1409.0;853.0;808.0;865.0;1001.0;865.0;1101.0;665.0;765.0;908.0;808.0;973.0;1201.0;1173.0;1001.0;1156.0;1256.0 2 69.0696:[C]([C][C][C])[C];85.0395:C([C][N])(=N[c])[O];91.0539:[C]1[C][C][C][C]([C]1)[C];93.0692:[C]1[C][C][C][C]([C]1)[C];97.0649:[C]([C])[C]([C][C])[C][O];103.0541:C([C]N=[C][O])(=[N])[O];104.0565:[c]1[c][c][c]c([c]1)N=[C];106.0712:[C]1[C][C][C][C]([C]1)[C]=[N];113.0345:C([C]N=C([C])[O])(=[N])[O];114.0414:[c]1[c][c][c]c([c]1)N=[C][C];114.0915:[C]([C])[C]([C][C])C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)N=[C][C];118.066:[c]1[c][c][c]c([c]1)N=[C][C];120.0807:[C]1[C][C][C][C]([C]1)[C]=N[C];121.0837:[C]1[C][C][C][C]([C]1)[C]=N[C];130.0644:[c]1[c][c][c]c([c]1)N=[C][C][N];144.0802:[C]([C])[C]C(=N[C]C(=[N])[O])[O];148.0756:[C]1[C][C][C][C]([C]1)C(=N[C][C])[O];170.1048:[C]([C])[C]([C][C])C(=N[C]C(=[N])[O])[O];216.1382:[c]1[c][c][c]c([c]1)N=[C][C]N=C([C]([C][C])[C])[O];217.1425:[c]1[c][c][c]c([c]1)N=[C][C]N=C([C]([C][C])[C])[O] 260.15247788 CNP0208070 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H3N2O+H]+H+;91.0539:[C7H9-2H]+;93.0692:[C7H9]+;97.0649:[C6H10O-H]+;103.0541:[C3H4N2O2+2H]+H+;104.0565:[C7H4N+H]+H+;106.0712:[C7H10N-2H]+;113.0345:[C4H5N2O2]+;114.0414:[C8H6N-2H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;120.0807:[C8H12N-2H]+;121.0837:[C8H12N-H]+;130.0644:[C8H5N2]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H12NO-2H]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H14N2O+H]+H+;217.1425:[C13H14N2O+2H]+H+ UHFFFAOYSA FNMFBUOMRXUVNQ 172.31703833387738 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;97.0649_13.4;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7 21 33 576 576_CNP0208070 0.46951313895490626
0.5139706758261847 InChI=1S/C15H20N2O2/c1-11-13-10-15(19-3)14(18-2)9-12(13)5-8-17(11)7-4-6-16/h9-11H,4-5,7-8H2,1-3H3 1324.0;1144.0;1244.0;2034.0;1834.0;753.0;653.0;2034.0;1934.0;1629.0;1729.0;1529.0;1529.0;1772.0;1772.0;1729.0;1784.0;820.0;920.0 2 85.0395:[c]([c]O[C])O[C];86.0965:[C]([C])N([C])[C][C];87.0996:[C]([C])N([C])[C][C];91.0539:[C][C][c]c([c])[C][C];93.0692:[C][C][c]c([c])[C][C];95.0493:C([C][C][N][C][C])#N;97.0649:C([C][C][N][C][C])#N;104.0565:[C][C]c([c])c([c])[C][C];105.0695:[C][C]c([c])c([c])[C][C];106.0712:[C]1[C][c]c([c])[C]([C])[N]1;118.066:[C]1[C]c([c])c([c])[C]([C])[N]1;120.0807:[C]1[C]c([c])c([c])[C]([C])[N]1;121.0837:C([C][C][N][C][C][c][c])#N;132.0807:[C]1[C]c([c])c([c])[C]([C])N1[C];144.0802:C([C][C]N1[C][C][c]c([c])[C]1)#N;148.0756:[C]1[C][c]c([c][c]O[C])[C]([C])[N]1;188.1434:C([C][C]N1[C][C]c([c])c([c][c])[C]1[C])#N;216.1382:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1[C])[O])#N;217.1425:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1[C])[O])#N 260.15247788 CNP0379023 C15H20N2O2 85.0395:[C4H6O2-H]+;86.0965:[C5H10N+H]+H+;87.0996:[C5H10N+2H]+H+;91.0539:[C7H9-2H]+;93.0692:[C7H9]+;95.0493:[C5H8N2-H]+;97.0649:[C5H8N2]+H+;104.0565:[C8H10-2H]+;105.0695:[C8H10-H]+;106.0712:[C7H9N-H]+;118.066:[C8H10N-2H]+;120.0807:[C8H10N]+;121.0837:[C7H9N2]+;132.0807:[C9H12N-2H]+;144.0802:[C9H10N2-2H]+;148.0756:[C9H12NO-2H]+;188.1434:[C12H13N2+2H]+H+;216.1382:[C13H14N2O+H]+H+;217.1425:[C13H14N2O+2H]+H+ UHFFFAOYSA RPMIGHNAKXORLF 172.23815998988982 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;104.0565_14.6;105.0695_48.5;106.0712_11.7;118.066_18.0;120.0807_999.0;121.0837_74.2;132.0807_25.4;144.0802_17.1;148.0756_20.6;188.1434_399.6;216.1382_105.6;217.1425_17.7 19 33 576 576_CNP0379023 0.4562801510586655
0.5134885365910662 InChI=1S/C15H20N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h5,10-11,13H,1-4,6-9H2 753.0;1306.0;1449.0;1349.0;1539.0;1406.0;796.0;1306.0;1306.0;1396.0;1396.0;653.0 2 69.0696:[C]([C][C][C])[C];93.0692:[C]([C][C]=[C][C][C])[C];95.0493:[C]([C])=[C][C]([C])[C]=O;97.0649:[C]([C])[C][C]([C])[C]=O;120.0807:[C]1[C][C]=C([C][C][C])[N][C]1;121.0837:[C]1[C][C]=C([C][C][C])[N][C]1;132.0807:[C]1[C][C]=C2[C][C][C][C]N2[C]1;148.0756:[C]1[C][C]=C2[C][C][C]C(N2[C]1)=O;216.1382:[C]1[C][C][C]2[C]3[C][C](C(=[C][C])[N]C3=O)[C]N2[C]1;217.1425:[C]1[C][C][C]2[C]3[C][C](C(=[C][C])[N]C3=O)[C]N2[C]1;233.1649:[C]1[C][C]=C2[C][C][C]([C]3[C][C][C][C][N]3)C(N2[C]1)=O;234.1683:[C]1[C][C]=C2[C][C][C]([C]3[C][C][C][C][N]3)C(N2[C]1)=O 260.15247788 CNP0282878 C15H20N2O2 69.0696:[C5H9]+;93.0692:[C7H10-H]+;95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;120.0807:[C8H11N-H]+;121.0837:[C8H11N]+;132.0807:[C9H11N-H]+;148.0756:[C9H11NO-H]+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA WSMAVGNEPAPABE 172.07658895360015 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;120.0807_999.0;121.0837_74.2;132.0807_25.4;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0282878 0.438510857598129
0.5101180717348281 InChI=1S/C15H20N2O2/c1-10-4-5-11(19-10)12-16-6-14(2)7-17(12)9-15(3,8-16)13(14)18/h4-5,12H,6-9H2,1-3H3 796.0;610.0;1406.0;1349.0;2098.0;2098.0;1144.0;1044.0;696.0 2 95.0493:[c]1[c]c([C])oc1[C];97.0649:[C]([C])C([C]([C])[C])=O;148.0756:[c]1[c]c([C])oc1[C][N][C][C][C];188.1434:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;189.1461:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;216.1382:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;217.1425:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;233.1649:[c]1[c]c([C])oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;234.1683:[c]1[c]c([C])oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3 260.15247788 CNP0301000 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;148.0756:[C9H11NO-H]+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA WFCUVGDTZPECRK 170.9471029878573 95.0493_16.8;97.0649_13.4;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 9 33 576 576_CNP0301000 0.4422011714216542
0.474818542750355 InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) 1161.0;1773.0;753.0;1224.0;1773.0;1324.0;1774.0;1674.0;808.0;348.0;448.0;1629.0;1729.0;348.0;448.0;305.0;1573.0;1584.0;1584.0 2 85.0395:[C]([C])[C]O[C][O];91.0539:[c]1[c][c]c([c])[c][c]1;103.0541:[C]([C])[C]OC(=[N])[O];104.0565:[c]1[c][c][c]c([c]1)n[c];105.0695:[c]1[c][c]c([c][C])[c][c]1;106.0712:[c]1[c][c][c]c([c]1)n[c];113.0345:[c]1[c][c]c(c([C])[c])[c][c]1;114.0414:[c]1[c][c]c(c([C])[c])[c][c]1;114.0915:[C]([C])([C])[C]O[C]=N[C];117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0837:[c]([c])c1[c]c([C][C])[c]n1;130.0644:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0802:[c]1[c][c]c2c([C][C])[c]nc2[c]1;170.1048:[C]([C][c][c][n])N=C([O])O[C][C][C];216.1382:[c]([c])c1[c]c([C][C]N=[C]O[C][C]([C])[C])[c]n1;217.1425:[c]([c])c1[c]c([C][C]N=[C]O[C][C]([C])[C])[c]n1 260.15247788 CNP0008041 C15H20N2O2 85.0395:[C4H7O2-2H]+;91.0539:[C7H4+2H]+H+;103.0541:[C4H7NO2+H]+H+;104.0565:[C7H6N]+;105.0695:[C8H6+2H]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C9H7-2H]+;114.0414:[C9H7-H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C9H8N]+;132.0807:[C9H8N+H]+H+;144.0802:[C10H10N]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+ UHFFFAOYSA XYRFMAZHKFPQBJ 159.11777846263567 85.0395_94.2;91.0539_157.0;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;216.1382_105.6;217.1425_17.7 19 33 576 576_CNP0008041 0.45727501647259944
0.4531478803487511 InChI=1S/C15H20N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5,10H,6,8-9H2,1-4H3 2144.0;1585.0;2045.0;1573.0;1572.0;2145.0;2045.0;1673.0;2045.0;1945.0;1068.0;2045.0;1044.0;1056.0;1156.0;1810.0 2 69.0696:[c][C][C]([C])[C];93.0692:[c]([C])[c][C][C]([C])[C];95.0493:[c]1[C]O[C]([C])[C][c]1;97.0649:[c]([c])[C]O[C]([C])[C];105.0695:c([c])([C])[c][C][C]([C])[C];106.0712:c([c])([C])[c][C][C]([C])[C];114.0915:[c]([C]C([C])([C])O[C])[n];120.0807:c([c])([C])c([C][C]([C])[C])[n];121.0837:c([c])([C])c([C][C]([C])[C])[n];130.0644:c1([c]c([C])c([C])n[c]1)C#N;144.0802:[c]([c]c([C])[c][C][C]([C])[C])C#N;148.0756:[C]([C])([C])[C]Oc1[c][c][c][c]n1;216.1382:[C]([C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;217.1425:[C]([C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;233.1649:[C]([C])([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)[C];234.1683:[C]([C])([C])[C]Oc([c]C#N)nc([C][C]([C])[C])[c][C] 260.15247788 CNP0309273 C15H20N2O2 69.0696:[C5H8]+H+;93.0692:[C7H10-H]+;95.0493:[C6H7O]+;97.0649:[C6H9O]+;105.0695:[C8H11-2H]+;106.0712:[C8H11-H]+;114.0915:[C6H10NO+H]+H+;120.0807:[C8H11N-H]+;121.0837:[C8H11N]+;130.0644:[C8H5N2]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H10NO]+;216.1382:[C13H15N2O]+H+;217.1425:[C13H15N2O+H]+H+;233.1649:[C15H20NO+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA QPLQZBQGIXESFS 151.85566178289614 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;105.0695_48.5;106.0712_11.7;114.0915_77.1;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0309273 0.42152104474349583
0.4170941880650933 InChI=1S/C15H20N2O2/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-16)14(18)17-13/h4-7,9H2,1-3H3,(H,17,18) 1225.0;2216.0;2044.0;1572.0;1672.0;1584.0;1324.0;1784.0;1921.0;2021.0;1044.0;908.0;708.0;708.0;1325.0 2 69.0696:[C]([C])[C][C][c];93.0692:[c]([C][C]([C])[C])[c][C];95.0493:[c]1[C][C]([C])O[C][c]1;97.0649:[c][C]OC([C])([C])[C];106.0712:[c]([C][C]([C])[C])[c]C#N;114.0915:[C]([C])[C][C][c]n[c][O];130.0644:[C]([C])[C][C][c]n[c][c]C#N;132.0807:[C]([C])[C][C][c][c][c][c]C#N;144.0802:[C]([C])[C][C]c([c][c][c]C#N)[n];148.0756:[C]([C])[C][C]c1[c][c][c]c(n1)[O];183.0632:c12[C]C([C])([C])O[C]c1[c]n[c]c2C#N;216.1382:[C]([C])[C][C]c1c2[C]OC([C])([C])[C]c2[c][c]n1;217.1425:[C]([C])[C][C]c1c2[C]OC([C])([C])[C]c2[c][c]n1;233.1649:[C]([C])[C][C]c(c1[C]OC([C])([C])[C]c1[c]C#N)[n];234.1683:[C]([C])[C][C][c]c1[C]OC([C])([C])[C]c1c([C])[c][O] 260.15247788 CNP0401741 C15H20N2O2 69.0696:[C5H9]+;93.0692:[C7H10-H]+;95.0493:[C6H7O]+;97.0649:[C6H10O-H]+;106.0712:[C7H8N]+;114.0915:[C6H10NO+H]+H+;130.0644:[C8H8N2-2H]+;132.0807:[C9H9N]+H+;144.0802:[C9H9N2-H]+;148.0756:[C9H10NO]+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H18NO]+;217.1425:[C14H18NO]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H20O2+H]+H+ UHFFFAOYSA QJBMUSYFKJURDL 139.77360747153506 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;106.0712_11.7;114.0915_77.1;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 15 33 576 576_CNP0401741 0.41094604545957736
0.3828994956330999 InChI=1S/C13H17N5O/c1-14-11-6-5-9(8-15-11)12-16-13(19-17-12)10-4-3-7-18(10)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/p+1 2030.0;2209.0;448.0;753.0;960.0;1936.0;1836.0;1320.0;1226.0;1220.0;1661.0;1761.0;1930.0 2 85.0395:[c]([c][n])-[c]no;86.0965:[C]1[C][C]N([C])[C]1;95.0493:[c]1[c][c][c]nc1=[N+];97.0649:[c]([c])c(=[N+][C])n[c];104.0565:[c]([c]c([c])-[c])c=[N+][C];106.0712:[c]([c]c([c])-[c])c=[N+][C];114.0915:[C]1[C][C]N([C])[C]1[c]o;121.0837:[c]1[c]c([c]nc1=[N+][C])-[c];148.0756:[c]1[c]c([c]nc1=[N+][C])-c([n])[n];216.1382:[C]1[C][C]N([C])[C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;217.1425:[C]1[C][C]N([C])[C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;233.1649:[C]1[C][C]N([C])[C]1c(n[c]-c([c][c]c=[N+][C])[c])o;234.1683:[C]1[C][C]N([C])[C]1c(n[c]-c([c][c]c=[N+][C])[c])o 260.15058661609 CNP0063841 C13H18N5O+ 85.0395:[C3H2N2O+2H]+H+;86.0965:[C5H10N+H]+H+;95.0493:[C5H5N2+H]+H+;97.0649:[C5H8N2]+H+;104.0565:[C7H7N-H]+;106.0712:[C7H7N]+H+;114.0915:[C6H10NO+H]+H+;121.0837:[C7H8N2]+H+;148.0756:[C7H8N4]+;216.1382:[C12H15N4]+H+;217.1425:[C12H15N4+H]+H+;233.1649:[C13H17N3O+H]+H+;234.1683:[C13H17N3O+2H]+H+ UHFFFAOYSA NISXZZULNBSNMB 128.3145278335004 85.0395_94.2;86.0965_371.1;95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;114.0915_77.1;121.0837_74.2;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 13 33 576 576_CNP0063841 0.40441461860724
0.3469260370606477 InChI=1S/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/p-1 753.0;961.0;448.0;1161.0;1061.0;1161.0;613.0;765.0;796.0;348.0;696.0;961.0 2 69.0696:[C]([C][C][C])[C];85.0395:[C]([C])[C]C(=O)[O-];86.0965:[C]([C][C][C][N])[C];87.0996:[C]([C][C][C][N])[C];97.0649:[C]([C][C][C])[C][C]=O;103.0541:[C]([C])N=C([C][O])[O];114.0915:[C]([C][C][C]N=[C][O])[C];117.0568:[C]([C]([C]([C])[C][O])[O])[O];118.066:[C]([C]([C]([C])[C][O])[O])[O];120.0807:[C]([C]([C]([C])[C][O])[O])[O];132.0807:[C]([C](C([C])([C])[C][O])[O])[O];189.1461:[C]([C])[C]N=C([C](C([C])([C])[C][O])[O])[O] 260.15034638391 CNP0027153 C12H22NO5- 69.0696:[C5H10-H]+;85.0395:[C4H6O2-H]+;86.0965:[C5H10N+H]+H+;87.0996:[C5H10N+2H]+H+;97.0649:[C6H10O-H]+;103.0541:[C4H7NO2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C5H9O3]+;118.066:[C5H9O3]+H+;120.0807:[C5H9O3+2H]+H+;132.0807:[C6H12O3]+;189.1461:[C9H18NO3]+H+ UHFFFAOYSA WIBRTSNRTOPKSU 116.25936086695722 69.0696_24.0;85.0395_94.2;86.0965_371.1;87.0996_20.6;97.0649_13.4;103.0541_194.1;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;132.0807_25.4;189.1461_40.0 12 33 576 576_CNP0027153 0.41583279955537805
1.0 InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C])([C][C]=O)[O];87.0991:[C][C][N+]([C])([C])[C];104.058:[C]([C])([C]C(=O)[O])[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:[C]([C])([C]([C])[O])C(=O)[O];118.0661:[C]([C])([C]([C])[O])C(=O)[O];119.0733:[C]([C])([C]([C])[O])C(=O)[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:[C]([C])([C]([C])[O])C(=O)O[C];132.0811:[C]([C])([C]([C])[O])C(=O)O[C];144.0816:[C]([C])([C]([C])[O])C(=O)O[C][C];158.0943:[C]([C])([C]([C])[O])C(=O)O[C]([C])[C];183.0642:[C]([C])([C][C])C(=O)O[C]([C]C(=O)[O-])[C];189.1467:[C]([C])([C]([C])[O])C(=O)O[C][C][N+]([C])[C];219.1731:[C]([C])([C]([C])[O])C(=O)O[C]([C])[C][N+]([C])([C])[C];233.1644:[C]([C])([C]([C])[O])C(=O)O[C]([C][C]=O)[C][N+]([C])[C] 261.15762283600003 CNP0026621 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA BFUHRGXPEKKLCB 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0026621 0.9815023553865997
1.0 InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C])([C][C]=O)[O];87.0991:[C][C][N+]([C])([C])[C];104.058:[C]([C])([C]C(=O)[O])[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:[C]([C])[C]([C]C(=O)[O])[O];118.0661:[C]([C])[C]([C]C(=O)[O])[O];119.0733:[C]([C])[C]([C]C(=O)[O])[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:[C]([C])[C]([C]C(=O)O[C])[O];132.0811:[C]([C])[C]([C]C(=O)O[C])[O];144.0816:[C]([C])[C]([C]C(=O)O[C][C])[O];158.0943:[C]([C])[C]([C]C(=O)O[C]([C])[C])[O];183.0642:[C]([C])[C][C]C(=O)O[C]([C]C(=O)[O-])[C];189.1467:[C]([C])[C]([C]C(=O)O[C][C][N+]([C])[C])[O];219.1731:[C]([C])[C]([C]C(=O)O[C]([C])[C][N+]([C])([C])[C])[O];233.1644:[C]([C])[C]([C]C(=O)O[C]([C][C]=O)[C][N+]([C])[C])[O] 261.15762283600003 CNP0082214 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA SHDVOJJCEZGPBX 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0082214 0.9837648168735689
1.0 InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C][C]([C])[O])=O;87.0991:[C][C][N+]([C])([C])[C];104.058:C([C][C]([C])[O])(=O)[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:C([C]C([C])([C])[O])(=O)[O];118.0661:C([C]C([C])([C])[O])(=O)[O];119.0733:C([C]C([C])([C])[O])(=O)[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:C([C]C([C])([C])[O])(=O)O[C];132.0811:C([C]C([C])([C])[O])(=O)O[C];144.0816:[C]([C])OC([C]C([C])([C])[O])=O;158.0943:[C]([C])([C])OC([C]C([C])([C])[O])=O;183.0642:[C]([C]C(=O)[O-])([C])OC([C][C]([C])[C])=O;189.1467:[C]([C][N+]([C])[C])OC([C]C([C])([C])[O])=O;219.1731:[C]([C])([C][N+]([C])([C])[C])OC([C]C([C])([C])[O])=O;233.1644:[C]([C][C]=O)([C][N+]([C])[C])OC([C]C([C])([C])[O])=O 261.15762283600003 CNP0082617 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA IGLHHSKNBDXCEY 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0082617 0.9815023553865997
0.9956925334543608 InChI=1S/C12H23NO5/c1-9(14)13-7-12(8-18-4-3-17-2)5-10(15)11(16)6-12/h10-11,15-16H,3-8H2,1-2H3,(H,13,14) 1144.0;653.0;765.0;865.0;796.0;796.0;961.0;708.0;796.0;808.0;665.0 2 87.0442:[C]([C])([C]([C])[O])[O];114.0915:C([C])(=N[C][C]([C])[C])[O];129.0699:[C]1([C][C]([C][C]1[O])[C][N])[O];130.0659:[C]1([C][C]([C][C]1[O])[C][O])[O];132.0811:[C]1([C][C]([C][C]1[O])[C][O])[O];144.0816:[C]1([C]C([C][C]1[O])([C])[C][O])[O];158.0943:[C]1([C]C([C][C]1[O])([C])[C]O[C])[O];170.1042:[C]([C])O[C]C1([C][C]([C]([C]1)[O])[O])[C];188.1434:[C]([C]O[C])O[C]C1([C][C][C]([C]1)[O])[C];189.1467:[C]([C]O[C])O[C][C]([C])[C]N=C([C])[O];233.1644:[C]([C]O[C])O[C]C([C])([C][C][O])[C]N=C([C])[O] 261.15762283600003 CNP0339725 C12H23NO5 87.0442:[C4H8O2-H]+;114.0915:[C6H10NO+H]+H+;129.0699:[C6H10NO2]+H+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;170.1042:[C9H15O3-H]+;188.1434:[C10H17O3+2H]+H+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA DSWZPLOBJBUJDG 173.71054715984172 87.0442_12.0;114.0915_77.4;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;170.1042_32.5;188.1434_374.6;189.1467_82.4;233.1644_197.3 11 44 577 577_CNP0339725 1.0
0.9608861179347536 InChI=1S/C12H23NO5/c1-6(15)2-3-7-4-9(16)10-12(18)11(17)8(5-14)13(7)10/h6-12,14-18H,2-5H2,1H3 1013.0;753.0;1001.0;1506.0;796.0;1201.0;653.0;753.0;1101.0;1001.0;1001.0;1101.0;1506.0;1001.0;753.0;1306.0 2 69.0697:[C]([C][C][C])[C];87.0442:[C]([C])([C][C][O])[O];91.0543:[C]([C][O])([C][O])[N];103.0541:[C]1([C][N][C][C]1[O])[O];104.058:[C]([C][O])[C]([C][O])[O];106.0724:[C]([C][O])[C]([C][O])[O];114.0915:[C]([C])[C]1[C][C]([C][N]1)[O];117.0573:[C]([C])([C][C]([C][O])[O])[O];118.0661:[C]([C])([C][C]([C][O])[O])[O];119.0733:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C][O])[C]([C]([C])[O])[O];129.0699:[C]1([C])[C][C]([C]([C][O])[N]1)[O];133.0653:[C]1([C][O])[C]([C]([C][N]1)[O])[O];148.0765:[C]([C][O])[C]([C]([C][C][O])[O])[O];189.1467:[C]([C][C]([C])[O])[C]1[C][C]([C]([C][O])[N]1)[O];233.1644:[C]([C][C]([C])[O])[C]([C])N1[C]([C][O])[C]([C]([C]1)[O])[O] 261.15762283600003 CNP0294506 C12H23NO5 69.0697:[C5H8]+H+;87.0442:[C4H7O2]+;91.0543:[C3H6NO2+2H]+H+;103.0541:[C4H6NO2+2H]+H+;104.058:[C4H8O3]+;106.0724:[C4H8O3+H]+H+;114.0915:[C6H10NO+H]+H+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;120.0806:[C5H9O3+2H]+H+;129.0699:[C6H10NO2]+H+;133.0653:[C5H9NO3+H]+H+;148.0765:[C6H11O4]+H+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA AITZGXDKERIISX 167.63814902343358 69.0697_24.2;87.0442_12.0;91.0543_112.4;103.0541_249.8;104.058_18.2;106.0724_12.0;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;120.0806_999.0;129.0699_12.0;133.0653_10.7;148.0765_42.5;189.1467_82.4;233.1644_197.3 16 44 577 577_CNP0294506 0.9632703430635996
0.9111512383177384 InChI=1S/C16H23NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h13-14H,3,5-9H2,1-2,4H3 448.0;696.0;1469.0;653.0;1369.0;1269.0;1269.0;1244.0;1044.0;1244.0;1144.0;348.0 2 69.0697:[C]([C][C])[C]=[C];91.0543:[C]1[C][C][C][C]C1=[C];93.0703:[C]1[C][C][C][C]C1=[C];105.069:[C]1[C][C][C]([C])[C]C1=[C];106.0724:[C]1[C][C][C]([C])[C]C1=[C];113.0345:C([C])([C])=[C]N=C=S;114.0423:C([C])([C])=[C]N=C=S;119.0733:[C][C][C]C(=C([C])[C])N=[C];120.0806:[C][C][C]C(=C([C])[C])N=[C];121.0836:[C][C][C]C(=C([C])[C])N=[C];188.1434:[C]1[C][C]C2([C])[C][C][C]([C]2C1=[C])[C]=[C][C];189.1467:[C]([C])C1([C])[C][C][C]([C]1)C(=C([C])[C])N=[C] 261.155120736 CNP0318317 C16H23NS 69.0697:[C5H8]+H+;91.0543:[C7H9-2H]+;93.0703:[C7H9]+;105.069:[C8H11-2H]+;106.0724:[C8H11-H]+;113.0345:[C5H6NS]+H+;114.0423:[C5H6NS+H]+H+;119.0733:[C8H11N-2H]+;120.0806:[C8H11N-H]+;121.0836:[C8H11N]+;188.1434:[C14H20]+;189.1467:[C13H19N]+ UHFFFAOYSA VFUDZKKVUZCAQY 158.96130063809156 69.0697_24.2;91.0543_112.4;93.0703_32.5;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;119.0733_27.5;120.0806_999.0;121.0836_134.9;188.1434_374.6;189.1467_82.4 12 44 577 577_CNP0318317 0.9337055190277744
0.9012863900175256 InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3 753.0;1001.0;1506.0;796.0;653.0;753.0;1101.0;1306.0;1306.0;1406.0;1506.0;1001.0;1406.0;1306.0;753.0;1363.0 2 87.0442:[C]([C][C]([C])[O])[O];91.0543:[C]([C][O])([C][O])[N];104.058:[C]([C][O])[C]([C][O])[O];106.0724:[C]([C][O])[C]([C][O])[O];114.0915:[C]1[C][C]([C]([C])[O])[N][C]1;117.0573:[C]([C][O])[C]([C]([C])[O])[O];118.0661:[C]([C][O])[C]([C]([C])[O])[O];119.0733:[C]([C][O])[C]([C]([C])[O])[O];120.0806:[C]([C][O])[C]([C]([C])[O])[O];129.0699:[C]1[C][C]([C][O])[N][C]1[C][O];130.0659:[C]([C])[C]([C]([C][C][O])[O])[O];132.0811:[C]([C])[C]([C]([C][C][O])[O])[O];133.0653:[C]1([C][O])[C]([C]([C][N]1)[O])[O];144.0816:[C]([C])[C][C]([C]([C][C][O])[O])[O];189.1467:[C]1[C][C]([C]([C][C]([C])[O])[O])[N][C]1[C][O];233.1644:[C]1[C][C]([C]([C][C]([C])[O])[O])N([C]1)[C]([C][O])[C][O] 261.15762283600003 CNP0247322 C12H23NO5 87.0442:[C4H7O2]+;91.0543:[C3H6NO2+2H]+H+;104.058:[C4H8O3]+;106.0724:[C4H8O3+H]+H+;114.0915:[C6H10NO+H]+H+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;120.0806:[C5H9O3+2H]+H+;129.0699:[C6H10NO2]+H+;130.0659:[C6H11O3-H]+;132.0811:[C6H11O3]+H+;133.0653:[C5H9NO3+H]+H+;144.0816:[C7H13O3-H]+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA BWAQHMTWORTVIR 157.2402591134216 87.0442_12.0;91.0543_112.4;104.058_18.2;106.0724_12.0;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;120.0806_999.0;129.0699_12.0;130.0659_27.5;132.0811_15.5;133.0653_10.7;144.0816_14.0;189.1467_82.4;233.1644_197.3 16 44 577 577_CNP0247322 0.9322879116201884
0.8887691760468948 InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3 696.0;1144.0;1469.0;653.0;1369.0;921.0;1269.0;1244.0;1044.0;1244.0;1144.0;1044.0 2 69.0697:C(=[C])([C])[C][C];91.0543:[C]1[C][C][C][C]C1=[C];93.0703:[C]1[C][C][C][C]C1=[C];105.069:[C]1[C][C][C]([C])[C]C1=[C];106.0724:[C]1[C][C][C]([C])[C]C1=[C];113.0345:[C][C][C][C]N=C=S;114.0423:[C][C][C][C]N=C=S;119.0733:[C][C][C](C(=[C])[C])[C]N=[C];120.0806:[C][C][C](C(=[C])[C])[C]N=[C];121.0836:[C][C][C](C(=[C])[C])[C]N=[C];188.1434:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C][C]2C1=[C];189.1467:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1=[C])N=[C] 261.155120736 CNP0318337 C16H23NS 69.0697:[C5H8]+H+;91.0543:[C7H9-2H]+;93.0703:[C7H9]+;105.069:[C8H11-2H]+;106.0724:[C8H11-H]+;113.0345:[C5H6NS]+H+;114.0423:[C5H6NS+H]+H+;119.0733:[C8H11N-2H]+;120.0806:[C8H11N-H]+;121.0836:[C8H11N]+;188.1434:[C14H20]+;189.1467:[C13H18N]+H+ UHFFFAOYSA SHAQBLJCKSUCHA 155.05648047222647 69.0697_24.2;91.0543_112.4;93.0703_32.5;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;119.0733_27.5;120.0806_999.0;121.0836_134.9;188.1434_374.6;189.1467_82.4 12 44 577 577_CNP0318337 0.9220612261432658
0.8218240151140016 InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3 696.0;1408.0;1733.0;1060.0;653.0;1121.0;960.0;1244.0;1144.0;1044.0;1044.0;696.0;696.0;1144.0;1856.0;1773.0;1733.0 2 69.0697:[C][C]C([C])=[C];77.0378:[C]1[C][C]=[C][C][C]1;93.0703:[C]1[C]C([C])=[C][C][C]1;103.0541:[C]1[C]C([C])=[C]C(=[C])[C]1;104.058:[C]1[C]C([C])=[C]C(=[C])[C]1;105.069:[C]1[C]C([C])=[C]C(=[C])[C]1;106.0724:[C]1[C]C([C])=[C]C(=[C])[C]1;113.0345:[C]([C])[C]([C])N=C=S;114.0423:[C]([C])[C]([C])N=C=S;118.0661:[C]1[C]C([C])=[C]C(=[C][C])[C]1;129.0699:[C]([C])[C][C]([C])N=C=S;132.0811:[C]1[C]C([C])=[C][C][C]1[C]([C])[N];144.0816:[C]1[C]C([C])=[C][C][C]1[C]([C])N=[C];158.0943:[C]1[C]C([C])=[C][C][C]1C([C])([C])N=[C];170.1042:[C]([C][C][C]([C])[C])[C]([C])N=C=S;188.1434:[C]1[C]C([C])=[C]C2=C([C][C][C]([C])[C]12)[C][C];189.1467:[C]1[C]C([C])=[C]C2=[C][C][C]C([C])([C]12)N=[C] 261.155120736 CNP0278123 C16H23NS 69.0697:[C5H8]+H+;77.0378:[C6H6-H]+;93.0703:[C7H9]+;103.0541:[C8H9-2H]+;104.058:[C8H9-H]+;105.069:[C8H9]+;106.0724:[C8H9]+H+;113.0345:[C5H7NS]+;114.0423:[C5H7NS]+H+;118.0661:[C9H11-H]+;129.0699:[C6H8NS+2H]+H+;132.0811:[C9H12N-2H]+;144.0816:[C10H12N-2H]+;158.0943:[C11H14N-2H]+;170.1042:[C9H14NS+H]+H+;188.1434:[C14H20]+;189.1467:[C13H16N+2H]+H+ UHFFFAOYSA VAGDKFYBEMENDK 143.37709135899118 69.0697_24.2;77.0378_13.2;93.0703_32.5;103.0541_249.8;104.058_18.2;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;118.0661_17.7;129.0699_12.0;132.0811_15.5;144.0816_14.0;158.0943_12.5;170.1042_32.5;188.1434_374.6;189.1467_82.4 17 44 577 577_CNP0278123 0.8875458150457822
0.8150688890069607 InChI=1S/C13H19N5O/c1-2-3-12-16-17-13(19-12)10-4-7-18(8-10)9-11-14-5-6-15-11/h5-6,10H,2-4,7-9H2,1H3,(H,14,15) 653.0;1936.0;896.0;896.0;1904.0;1834.0;2711.0;1226.0;1226.0;2682.0;1904.0;1673.0;1774.0;2052.0 2 79.0206:[c][c]n[c][C][N];85.0398:c1([C])nn[c]o1;86.0961:[C]1[C][C][C]N1[C];87.0442:[C]([C])c(n[n])o;106.0724:[C]1[C][C]([C]N1[C][c])[c];114.0915:[C]1[C][C]([C]N1[C])[c]o;121.0836:[C]1[C][C][C]N1[C][c]n[c];133.0653:[c][c]n[c][C]N1[C][C][C][C]1;148.0765:[c]1[c]nc([C]N([C])[C][C][c])n1;153.091:[C]([C])[C]c1nnc([C]([C])[C])o1;216.1375:[c]1[c]nc([C]N2[C][C][C]([C]2)[c]nn[c][C])n1;219.1731:[C]([C])[C][c]nn[c][C]1[C][C]N([C]1)[C][c]n[c];233.1644:[C]([C])[C][c]o[c][C]1[C][C]N([C]1)[C]c2n[c][c]n2;234.1694:[C]([C])[C][c]o[c][C]1[C][C]N([C]1)[C]c2n[c][c]n2 261.158960228 CNP0010695 C13H19N5O 79.0206:[C4H4N2-H]+;85.0398:[C3H2N2O+2H]+H+;86.0961:[C5H9N+2H]+H+;87.0442:[C3H4N2O+2H]+H+;106.0724:[C7H9N-H]+;114.0915:[C6H9NO+2H]+H+;121.0836:[C7H10N2-H]+;133.0653:[C8H11N2-2H]+;148.0765:[C8H10N3]+;153.091:[C8H12N2O]+H+;216.1375:[C11H14N5]+;219.1731:[C12H18N4]+H+;233.1644:[C13H19N3O]+;234.1694:[C13H19N3O]+H+ UHFFFAOYSA RCZGLSKHVXNRSR 142.19857830123348 79.0206_17.5;85.0398_102.4;86.0961_349.7;87.0442_12.0;106.0724_12.0;114.0915_77.4;121.0836_134.9;133.0653_10.7;148.0765_42.5;153.091_16.2;216.1375_89.9;219.1731_27.5;233.1644_197.3;234.1694_40.0 14 44 577 577_CNP0010695 0.8849058153886182
0.7458825967245942 InChI=1S/C13H19N5O/c1-9(2)18-5-4-10(7-18)12-15-16-13(19-12)11-6-14-8-17(11)3/h6,8-10H,4-5,7H2,1-3H3 1001.0;1661.0;2152.0;653.0;753.0;1700.0;2239.0;2711.0;1226.0;1226.0;2282.0 2 79.0206:c1([c]n[c]n1)-[c];85.0398:[C]([C])c(n[n])o;86.0961:[C]([C])[N][C]([C])[C];87.0991:[C]([C])[N][C]([C])[C];121.0836:[C]1[C][C]([C]N1[C][C])[c][n];148.0765:c1([c]n[c]n1[C])-[c]nn[c][C];153.091:[C]([C])([C])[N][C][C]c1nn[c]o1;216.1375:[C]([C])([C])[N][C][C][c]nn[c]-c1[c]n[c]n1[C];219.1731:[C]1[C][C]([C]N1[C]([C])[C])[c]nn[c]-[c]n([C])[c];233.1644:[C]1[C][C]([C]N1[C]([C])[C])[c]o[c]-c2[c]n[c]n2[C];234.1694:[C]1[C][C]([C]N1[C]([C])[C])[c]o[c]-c2[c]n[c]n2[C] 261.158960228 CNP0321888 C13H19N5O 79.0206:[C4H2N2]+H+;85.0398:[C3H3N2O+H]+H+;86.0961:[C5H11N]+H+;87.0991:[C5H11N+H]+H+;121.0836:[C7H11N2-2H]+;148.0765:[C7H6N4+H]+H+;153.091:[C7H10N3O]+H+;216.1375:[C11H15N5-H]+;219.1731:[C12H18N4]+H+;233.1644:[C13H19N3O]+;234.1694:[C13H19N3O]+H+ UHFFFAOYSA KHPPSUJXZQEZQW 130.12819684860256 79.0206_17.5;85.0398_102.4;86.0961_349.7;87.0991_12.0;121.0836_134.9;148.0765_42.5;153.091_16.2;216.1375_89.9;219.1731_27.5;233.1644_197.3;234.1694_40.0 11 44 577 577_CNP0321888 0.8473563049931041
1.0 InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(20)16-17(21)14(2)19(3)18(16)22/h14,20H,4-13H2,1-3H3 348.0;448.0;348.0;796.0;708.0;348.0;853.0;1455.0;448.0;348.0;448.0;1244.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C][C];85.102:[C]([C])[C][C][C][C];108.0524:[C]1([C])[C][C]C(N1[C])=O;137.0964:[C]([C])[C][C][C][C][C]C(=[C])[O];150.0633:[C]1([C])C(C(=[C][C])C(N1[C])=O)=O;151.0279:[C]1([C])C(C(=C([C])[O])C([N]1)=O)=O;181.0856:[C]([C])C(=C1C([C]([C])N([C])C1=O)=O)[O];182.0889:[C]([C])C(=C1C([C]([C])N([C])C1=O)=O)[O];209.1177:[C]([C])[C][C]C(=C1C([C]([C])N([C])C1=O)=O)[O];237.1486:[C]([C])[C][C][C][C]C(=C1C([C]([C])N([C])C1=O)=O)[O] 309.230393852 CNP0102999 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H12-H]+;85.102:[C6H13]+;108.0524:[C6H7NO-H]+;137.0964:[C9H15O-2H]+;150.0633:[C8H8NO2]+;151.0279:[C7H7NO3-2H]+;181.0856:[C9H12NO3-H]+;182.0889:[C9H12NO3]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CELZEZYUAVUZRU 184.24632954317983 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;108.0524_107.6;137.0964_33.0;150.0633_107.6;151.0279_39.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 12 33 1100 1100_CNP0102999 0.9197786859116475
0.9717854928060542 InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20) 348.0;448.0;348.0;696.0;348.0;896.0;896.0;1072.0;972.0;908.0;808.0;896.0;796.0;696.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];150.0633:[C]([C])=[C][C]=[C][C][C]OC([C])=O;151.0974:[C]([C])=[C][C][C][C]([C])N=C([C])[O];152.1004:[C]([C])=[C][C][C][C]([C])N=C([C])[O];163.1106:[C](=[C])[C]=[C][C][C][C]([C])N=C([C])[O];164.1168:[C](=[C])[C]=[C][C][C][C]([C])N=C([C])[O];181.0856:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;182.0889:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;209.1177:[C](=[C])[C]=[C][C][C]([C]N=C([C])[O])OC([C])=O;237.1486:[C]([C])=[C][C]=[C][C][C]([C]([C])N=C([C])[O])OC([C])=O 309.230393852 CNP0256586 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H10]+H+;85.102:[C6H13]+;89.06:[C4H6O2+2H]+H+;150.0633:[C9H12O2-2H]+;151.0974:[C9H14NO-H]+;152.1004:[C9H14NO]+;163.1106:[C10H15NO-2H]+;164.1168:[C10H15NO-H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H13NO3-H]+;209.1177:[C11H15NO3]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA ZWXSLXKTWCAPAN 179.04791015282566 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;89.06_71.5;150.0633_107.6;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 14 33 1100 1100_CNP0256586 0.9988037445670426
0.9501803658150284 InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21) 348.0;448.0;348.0;896.0;348.0;796.0;696.0;696.0;1161.0;753.0;708.0;808.0;796.0;696.0;696.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C](=[C][C][C])[C]=[C];85.102:[C]([C])[C][C][C][C];107.0493:[C](=[C][C][C][C]=O)[C]=[C];108.0524:[C](=[C][C][C][C]=O)[C]=[C];137.0964:[C](=[C][C][C]C([C][C])=O)[C]=[C];149.0596:[C](=[C][C][C]C([C])=O)[C]=[C][C][O];150.0633:[C](=[C][C][C][C]=O)[C]=[C]C(=[N])[O];151.0974:[C](=[C])[C]=[C][C]=N[C]C([C])([C])[O];152.1004:[C](=[C])[C]=[C][C]=N[C]C([C])([C])[O];163.1106:[C]([C])[C][C]C([C][C][C]=[C][C]=[C])=O;164.1168:[C]([C])[C][C]C([C][C][C]=[C][C]=[C])=O;209.1177:[C](=[C][C][C][C]=O)[C]=[C]C(=N[C][C]([C])[O])[O];237.1486:[C](=[C][C][C]C([C])=O)[C]=[C]C(=N[C]C([C])([C])[O])[O] 309.230393852 CNP0239701 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H8+2H]+H+;85.102:[C6H13]+;107.0493:[C7H8O-H]+;108.0524:[C7H8O]+;137.0964:[C9H12O]+H+;149.0596:[C9H11O2-2H]+;150.0633:[C8H9NO2-H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C11H16O-H]+;164.1168:[C11H16O]+;209.1177:[C11H15NO3]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA FIGNHNKYVQYJHG 175.06724480541487 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;137.0964_33.0;149.0596_391.9;150.0633_107.6;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;209.1177_107.6;237.1486_43.0 15 33 1100 1100_CNP0239701 0.8584182600649211
0.8174831699604755 InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,16H,2-6,9-15H2,1H3,(H,19,20) 348.0;448.0;348.0;696.0;348.0;1161.0;908.0;853.0;753.0;1244.0;1520.0;1244.0;1144.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C][C];137.0964:[C]([C])=[C][C][C][C][C][C][C][O];150.0633:[C]([C])[C][C]=N[C]1[C][C]OC1=O;151.0974:[C]([C])=[C][C][C][C][C][C]C(=[N])[O];152.1004:[C]([C])=[C][C][C][C][C][C]C(=[N])[O];164.1168:[C]([C])=[C][C][C][C][C][C]C(=N[C])[O];181.0856:[C]([C])[C][C][C][C]C(=N[C]C(=O)[O])[O];182.0889:[C]([C])[C][C][C]C(=N[C]C(=O)O[C])[O];209.1177:[C](=[C])[C][C][C][C][C]C(=N[C]C(=O)O[C])[O];237.1486:[C]([C])=[C][C][C][C][C][C]C(=N[C]1[C][C]OC1=O)[O] 309.230393852 CNP0300101 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H10]+H+;85.102:[C6H13]+;137.0964:[C9H15O-2H]+;150.0633:[C8H10NO2-2H]+;151.0974:[C9H15NO-2H]+;152.1004:[C9H15NO-H]+;164.1168:[C10H16NO-2H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CAUQHAIJBWAQIL 150.61827352854107 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;137.0964_33.0;150.0633_107.6;151.0974_99.9;152.1004_92.2;164.1168_31.5;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 13 33 1100 1100_CNP0300101 0.8082671779628792
0.7648812667489082 InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,12-13,15,18H,1,6-11,14H2,2-4H3,(H,19,20) 448.0;896.0;448.0;348.0;448.0;908.0;896.0;808.0;896.0;796.0;896.0 2 57.0701:[C](=[C])[C][C];71.0852:[C](=[C])[C][C][C];83.0865:[C](=[C])[C][C][C][C];85.102:[C](=[C])[C][C][C][C];89.06:C([C])(=O)O[C][C];151.0974:[C]([C])=[C][C][C][C]([C])N=C([C])[O];152.1004:[C]([C])=[C][C][C][C]([C])N=C([C])[O];181.0856:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;182.0889:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;209.1177:[C]([C])[C]=[C][C][C]([C]N=C([C])[O])OC([C])=O;237.1486:[C]([C])[C][C][C]=[C][C][C]([C]N=C([C])[O])OC([C])=O 309.230393852 CNP0018826 C18H31NO3 57.0701:[C4H7+H]+H+;71.0852:[C5H9+H]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;151.0974:[C9H15NO-2H]+;152.1004:[C9H15NO-H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H13NO3-H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H21NO3-2H]+ UHFFFAOYSA SQWBEAPIEXCZOT 140.92656593482417 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;89.06_71.5;151.0974_99.9;152.1004_92.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 11 33 1100 1100_CNP0018826 0.9563675114429236
0.7296769585520174 InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3 348.0;448.0;348.0;1044.0;1244.0;1144.0;1158.0;1291.0;1156.0;1056.0;1144.0 2 57.0701:[C]([C])([C])[C];71.0852:[C][C][C]([C])[C];83.0865:[C]([C][C]([C])[C])[C];85.102:[C]([C][C]([C])[C])[C];108.0524:[C]1[C][C]N([C][C])C1=O;150.0633:[C]1[C]C(N([C][C][C][C])C1=O)=O;152.1004:[C]([C][C]1[C][C]OC([C])([C])[C]1)[N];181.0856:[C]1[C]C(N([C][C][C][C][C][O])C1=O)=O;182.0889:[C]1[C]C(N([C][C][C][C][C][O])C1=O)=O;209.1177:[C]([C][C]1[C][C]OC([C])([C])[C]1)N([C]=O)[C]=O;237.1486:[C]1[C]C(N([C][C][C]2[C][C]OC([C])([C])[C]2)C1=O)=O 309.230393852 CNP0361168 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;108.0524:[C6H8NO-2H]+;150.0633:[C8H10NO2-2H]+;152.1004:[C9H16NO-2H]+;181.0856:[C9H12NO3-H]+;182.0889:[C9H12NO3]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CEHGAKFXTIQVPW 134.44030136544018 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;108.0524_107.6;150.0633_107.6;152.1004_92.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 11 33 1100 1100_CNP0361168 1.0
0.6784464025718078 InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3 696.0;696.0;796.0;696.0;1674.0;348.0;708.0;1573.0;896.0;348.0;448.0;448.0;348.0;896.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C][C])[C][C];83.0865:[C]([C][C][C])[C][C];85.102:[C]([C][C][C])[C][C];107.0493:[c]([c][c][C])c([c][C])[O];108.0524:[c]1[c][c]nc([C])c1[O];133.0873:[C]([C])[C]c1[c][c][c]c([C])n1;137.0964:[C]([C][C][C][c][c][c][c][O])[C];147.0791:[C][C][C][C]c1[c][c]c([c]n1)[O];151.0974:[C]([C])[C]c1[c][c]c(c([C])n1)[O];152.1004:[C]([C])[C]c1[c][c]c(c([C])n1)[O];163.1106:[C][C][C][C]c1[c][c]c(c([C])n1)[O];164.1168:[C][C][C][C]c1[c][c]c(c([C])n1)[O];175.1098:[C]([C][C][C]c1[c][c]c([c]n1)[O])[C][C] 309.230393852 CNP0129718 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H12-H]+;85.102:[C6H12]+H+;107.0493:[C7H8O-H]+;108.0524:[C6H6NO]+;133.0873:[C9H10N]+H+;137.0964:[C9H13O]+;147.0791:[C9H11NO-2H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C10H14NO-H]+;164.1168:[C10H14NO]+;175.1098:[C11H15NO-2H]+ UHFFFAOYSA NVCDYIVRRNILOL 125.00125946563014 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;133.0873_55.3;137.0964_33.0;147.0791_73.8;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;175.1098_36.1 14 33 1100 1100_CNP0129718 0.6624864123618734
0.6784464025718078 InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-3-2-4-6-10-17(21)11-7-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3 696.0;696.0;796.0;696.0;1674.0;348.0;708.0;1573.0;896.0;348.0;448.0;448.0;348.0;896.0 2 57.0701:[C]([C])[C][C];71.0852:[C][C][C][C][C];83.0865:[C]([C][C][C][C])[C];85.102:[C]([C][C][C][C])[C];107.0493:[c]([c][c][C])c([c][C])[O];108.0524:[c]1[c][c]nc([C])c1[O];133.0873:[C]([C])[C]c1[c][c][c]c([C])n1;137.0964:[C]([C][C])[C][C][c][c][c][c][O];147.0791:[C]([C])[C][C]c1[c][c]c([c]n1)[O];151.0974:[C]([C])[C]c1[c][c]c(c([C])n1)[O];152.1004:[C]([C])[C]c1[c][c]c(c([C])n1)[O];163.1106:[C]([C])[C][C]c1[c][c]c(c([C])n1)[O];164.1168:[C]([C])[C][C]c1[c][c]c(c([C])n1)[O];175.1098:[C]([C][C][C])[C][C]c1[c][c]c([c]n1)[O] 309.230393852 CNP0364807 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H12-H]+;85.102:[C6H12]+H+;107.0493:[C7H8O-H]+;108.0524:[C6H6NO]+;133.0873:[C9H10N]+H+;137.0964:[C9H13O]+;147.0791:[C9H11NO-2H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C10H14NO-H]+;164.1168:[C10H14NO]+;175.1098:[C11H15NO-2H]+ UHFFFAOYSA RLBAFDJXAXIJCH 125.00125946563014 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;133.0873_55.3;137.0964_33.0;147.0791_73.8;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;175.1098_36.1 14 33 1100 1100_CNP0364807 0.6625516534984924
0.4292546489064532 InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20) 348.0;1144.0;612.0;348.0;908.0;448.0;1117.0;1244.0;1520.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C]=[C];150.0633:[C]([C])[C][C]=N[C]1[C][C]OC1=O;152.1004:[C]([C])[C][C][C][C][C][C]C(=[N])[O];182.0889:[C]([C])[C][C][C]C(=N[C]C(=O)O[C])[O];209.1177:[C]([C])[C][C][C][C][C][C]C(=N[C]C(=O)[O])[O];237.1486:[C](=[C])[C][C][C][C][C][C][C]C(=N[C]C(=O)O[C])[O] 309.230393852 CNP0195844 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H10]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;150.0633:[C8H10NO2-2H]+;152.1004:[C9H16NO-2H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CNVCBUGVTPVVJB 79.08859350036033 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;150.0633_107.6;152.1004_92.2;182.0889_92.2;209.1177_107.6;237.1486_43.0 9 33 1100 1100_CNP0195844 0.5835673535298997
0.3666983920860419 InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20) 696.0;1144.0;696.0;305.0;405.0;1201.0;796.0;853.0 2 57.0701:[C][C][C][C];71.0852:[C]([C][C][C])[C];83.0865:[C]1[C][C][C][C][C]1;85.102:[C]1[C][C][C][C][C]1;137.0964:[C]1[C]C2([C])[C][C]([C])[C]1[C]O2;182.0889:[C]1([C])[C][C]([C])O[C][C]1[C]OC(=[N])[O];209.1177:[C]1[C]C2([C])[C][C]([C])C1([C]OC(=[N])[O])[C]O2;237.1486:[C]1[C]C2([C])[C][C]([C])C1([C]OC(=N[C][C])[O])[C]O2 309.230393852 CNP0290771 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;137.0964:[C9H14O-H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA ZMDXDZFDQRGJIR 67.56283279123905 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;137.0964_33.0;182.0889_92.2;209.1177_107.6;237.1486_43.0 8 33 1100 1100_CNP0290771 0.5149907426326384
0.352872001031333 InChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1 710.0;1101.0;1101.0;1977.0;653.0;1058.0;653.0;1729.0;1629.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C][c])[C][C][C];91.0552:[c]1[c][c]c([C])[c][c]1;119.0869:[c]1[c][c]c([C][C][C])[c][c]1;133.0873:[c]1[c][c]c([C][C])c([c]1)[N][C];182.0889:[c]1[c][c]c2[C][C][C]([C][C][c][c])[N]c2[c]1;209.1177:[c]1[c][c]c2[C][C][C]([C][C]c([c])[c][c])[N]c2[c]1;237.1486:[c]1[c][c]c2[C][C][C]([C][C]c3[c][c][c][c][c]3)[N]c2[c]1 309.23252534809 CNP0170142 C21H29N2+ 57.0701:[C4H7+H]+H+;71.0852:[C5H9+H]+H+;83.0865:[C6H9+H]+H+;91.0552:[C7H6]+H+;119.0869:[C9H9+H]+H+;133.0873:[C9H11N]+;182.0889:[C13H14N-2H]+;209.1177:[C15H16N-H]+;237.1486:[C17H17N+H]+H+ UHFFFAOYSA LORUANLEMKRMSP 65.01537098858027 57.0701_84.5;71.0852_99.9;83.0865_42.3;91.0552_31.5;119.0869_32.3;133.0873_55.3;182.0889_92.2;209.1177_107.6;237.1486_43.0 9 33 1100 1100_CNP0170142 0.49136767984496266
1.0 InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3/p+1 1684.0;1324.0;1156.0;1256.0;2032.0;808.0;708.0;708.0 2 79.0209:c([c])([c][c])O[C];101.0595:c([c])([c][c][O+])O[C];216.0819:[c][c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C];217.0881:[c][c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C];218.0919:[c]([C])[c][c][c]c(c1[c][c]c([c]c1[O+])O[C])[O];244.0767:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o;245.0804:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o;246.091:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o 273.07574993609 CNP0093785 C15H13O5+ 79.0209:[C5H4O-H]+;101.0595:[C5H7O2+H]+H+;216.0819:[C13H10O3+H]+H+;217.0881:[C13H10O3+2H]+H+;218.0919:[C13H12O3+H]+H+;244.0767:[C14H13O4-H]+;245.0804:[C14H13O4]+;246.091:[C14H13O4]+H+ UHFFFAOYSA WEHXAEGTVPWKDY 316.76336153046026 79.0209_73.3;101.0595_69.9;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0093785 0.9959406267094356
0.9906715121881152 InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,16-17H,14H2,(H2,15,20) 1629.0;1539.0;1291.0;1520.0;1803.0;796.0;696.0;696.0 2 79.0209:[c]([c])c([c][c])[O];147.0655:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])[C];216.0819:[c]1[c][c]c(c([c]1)[O])[N]C2=[C][C]C(=[C]C2=O)[N];217.0881:[c]1[c][c]c([c][c]1)[N][C]C(C(=[C][N])C(=[N])[O])=O;218.0919:[c]1[c][c]c(c([c]1)[O])[N][C][C]C(=[C][N])C(=[N])[O];244.0767:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O;245.0804:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O;246.091:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O 273.074955832 CNP0151230 C13H11N3O4 79.0209:[C5H4O-H]+;147.0655:[C9H7NO+H]+H+;216.0819:[C12H9N2O2+2H]+H+;217.0881:[C11H8N3O2+2H]+H+;218.0919:[C11H10N3O2+H]+H+;244.0767:[C12H11N3O3-H]+;245.0804:[C12H11N3O3]+;246.091:[C12H11N3O3]+H+ UHFFFAOYSA PAYLFJFRBIHGBV 313.8084383731717 79.0209_73.3;147.0655_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0151230 0.9832510180695199
0.9866519139391412 InChI=1S/C12H16ClNO4/c1-16-10-7-9(14)8(12(15)17-2)6-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3 460.0;1672.0;360.0;1291.0;448.0;2167.0;1203.0;1303.0;2067.0 2 79.0209:[C]([C][C])Cl;101.0595:[C]([C])O[c][c]O[C];197.0774:c1([c]c(c([c]c1[N])O[C])[O])C(=O)O[C];197.115:c1([c]c(c([c]c1[N])O[C])O[C])[C]O[C];216.0819:[C]([C][C]Oc1[c][c]c([c]c1O[C])[N])Cl;217.0881:[C]([C][C]O[c][c]c(c([c])[N])[C]O[C])Cl;244.0767:[C]([C][C]Oc1[c]c(c([c]c1[O])[N])[C]O[C])Cl;245.0804:[C]([C][C]Oc1[c]c(c([c]c1[O])[N])[C]O[C])Cl;246.091:[C]([C][C]O[c]c([c]c([c][C]O[C])[N])O[C])Cl 273.076785672 CNP0039289 C12H16ClNO4 79.0209:[C3H6Cl+H]+H+;101.0595:[C5H7O2+H]+H+;197.0774:[C9H10NO4]+H+;197.115:[C10H12NO3+2H]+H+;216.0819:[C10H13ClNO2+H]+H+;217.0881:[C10H13ClNO2+2H]+H+;244.0767:[C11H13ClNO3+H]+H+;245.0804:[C11H13ClNO3+2H]+H+;246.091:[C11H15ClNO3+H]+H+ UHFFFAOYSA MMBSMYNVNCVFFZ 312.5351769198247 79.0209_73.3;101.0595_69.9;197.0774_156.5;197.115_88.2;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 9 15 589 589_CNP0039289 1.0
0.986277022062973 InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20) 1629.0;1539.0;1291.0;1520.0;2020.0;796.0;696.0;696.0 2 79.0209:[c]([c])c([c][c])[O];147.0655:[c]1[c][c]c(c([c]1)[O])[N][C]=[C][C];216.0819:[c]1[c][c]c(c([c]1)[O])[N]C2=[C][C]C([C]=C2[O])=[N];217.0881:[c]1[c][c]c([c][c]1)[N][C]C(=C([C]=[N])C(=[N])[O])[O];218.0919:[c]([c][c][c][N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O])[c];244.0767:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O];245.0804:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O];246.091:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O] 273.074955832 CNP0074012 C13H11N3O4 79.0209:[C5H4O-H]+;147.0655:[C9H7NO+H]+H+;216.0819:[C12H9N2O2+2H]+H+;217.0881:[C11H8N3O2+2H]+H+;218.0919:[C11H10N3O2+H]+H+;244.0767:[C12H11N3O3-H]+;245.0804:[C12H11N3O3]+;246.091:[C12H11N3O3]+H+ UHFFFAOYSA SEONSXGJDVCLRR 312.4164249089192 79.0209_73.3;147.0655_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0074012 0.9799408503823253
0.9122296275644692 InChI=1S/C15H14O5/c16-11-6-9(7-12(17)8-11)4-5-10-2-1-3-13(18)14(10)15(19)20/h1-3,6-8,16-18H,4-5H2,(H,19,20)/p-1 1572.0;2448.0;1224.0;1224.0;1324.0;1224.0;1224.0;1224.0 2 79.0209:[c]([c]c([c])[O-])[c];105.0694:[c]([c][c])[c][C][C][c][c];216.0819:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];217.0881:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];218.0919:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];244.0767:[c]1[c][c]c(c(c1[C][C]c([c]c([c])[O-])[c])C(=O)[O])[O];245.0804:[c]1[c][c]c(c(c1[C][C]c([c])[c]c([c])[O])C(=O)[O])[O];246.091:[c]1[c][c]c(c(c1[C][C]c([c])[c]c([c])[O])C(=O)[O])[O] 273.07684709591 CNP0024240 C15H13O5- 79.0209:[C5H3O]+;105.0694:[C8H8]+H+;216.0819:[C13H12O3]+;217.0881:[C13H12O3]+H+;218.0919:[C13H12O3+H]+H+;244.0767:[C14H12O4]+;245.0804:[C14H13O4]+;246.091:[C14H13O4]+H+ UHFFFAOYSA CZTBGRKXVDSLDP 288.9609233150011 79.0209_73.3;105.0694_68.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0024240 0.9515629270923718
0.9085537167732924 InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p+1 1684.0;1520.0;2020.0;2120.0;696.0;696.0;796.0 2 79.0209:c([c])([c][c])O[C];216.0819:[c]([C])oc1[c]c2[c]c([c][c]c2c([c]1)[O])O[C];217.0881:c([C])([c])oc([c]c1[c]c([c]c([c]1)[O])O[C])[c];218.0919:c([C])([c])oc([c]c1[c]c([c]c([c]1)[O])O[C])[c];244.0767:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C];245.0804:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C];246.091:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C] 273.07574993609 CNP0094645 C15H13O5+ 79.0209:[C5H4O-H]+;216.0819:[C13H9O3+2H]+H+;217.0881:[C13H11O3+H]+H+;218.0919:[C13H11O3+2H]+H+;244.0767:[C14H12O4]+;245.0804:[C14H12O4]+H+;246.091:[C14H12O4+H]+H+ UHFFFAOYSA FPNKCZKRICBAKG 287.7965294561018 79.0209_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0094645 0.9487533056914048
0.8851604396254036 InChI=1S/C13H11N3O4/c1-9-2-7-12(20-9)8-14-15-13(17)10-3-5-11(6-4-10)16(18)19/h2-8H,1H3,(H,15,17) 961.0;653.0;1584.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 79.0209:[c]1[c][c]oc1[C];147.0655:[c]1[c]c([c][c][c]1)C(=NN=[C])[O];197.0774:[c][c]c([c][c])[C]=NN=[C]c1[c][c]c([C])o1;216.0819:[c][c]c([c][c])C(=NN=[C]c1[c][c]c([C])o1)[O];217.0881:[c][c]c([c][c])C(=NN=[C]c1[c][c]c([C])o1)[O];244.0767:[c]1[c]c([c][c]c1N=O)C(=NN=[C]c2[c][c][c]o2)[O];245.0804:[c]1[c]c([c][c]c1N=O)C(=NN=[C]c2[c][c][c]o2)[O];246.091:[c]([c][c]C(=NN=[C]c1[c][c]c([C])o1)[O])c([c])N=O 273.074955832 CNP0183876 C13H11N3O4 79.0209:[C5H3O]+;147.0655:[C8H6N2O]+H+;197.0774:[C12H9N2O]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA OWRWPLCFGCOANL 280.38639634952284 79.0209_73.3;147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0183876 0.9250280567465947
0.8851604396254036 InChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17) 961.0;653.0;1584.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 79.0209:[c]1[c][c]oc1[C];147.0655:[c]1[c][c][c][c]c1C(=NN=[C])[O];197.0774:[c]([c][c])c([c])[C]=NN=[C]c1[c][c]c([C])o1;216.0819:[c]([c][c])c([c])C(=NN=[C]c1[c][c]c([C])o1)[O];217.0881:[c]([c][c])c([c])C(=NN=[C]c1[c][c]c([C])o1)[O];244.0767:[c]1[c][c]c([c]c1C(=NN=[C]c2[c][c][c]o2)[O])N=O;245.0804:[c]1[c][c]c([c]c1C(=NN=[C]c2[c][c][c]o2)[O])N=O;246.091:[c]1[c]c([C])oc1[C]=NN=C(c([c])[c]c([c])N=O)[O] 273.074955832 CNP0271228 C13H11N3O4 79.0209:[C5H3O]+;147.0655:[C8H6N2O]+H+;197.0774:[C12H9N2O]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA WTHMGDOMJYNSBG 280.38639634952284 79.0209_73.3;147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0271228 0.9250042535786372
0.8527397325750444 InChI=1S/C13H11N3O4/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3 1324.0;2031.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 130.0645:[c]1[c]c([C])[c][c]c1[N][c][c];197.0774:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N=O;216.0819:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N(=O)=O;217.0881:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N(=O)=O;244.0767:[c]1[c][c][c][c]c1[N]c2[c][c]c([c]c2N(=O)=O)N=O;245.0804:[c]1[c][c][c][c]c1[N]c2[c][c]c([c]c2N(=O)=O)N=O;246.091:[c]([c][c][C])c([c])[N]c1[c][c]c([c]c1N(=O)=O)N=O 273.074955832 CNP0057007 C13H11N3O4 130.0645:[C9H9N-H]+;197.0774:[C12H11N2O-2H]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA RNXMAPTUJXBOFX 270.1167042010568 130.0645_99.9;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0057007 0.9064980522663842
0.8407782477780986 InChI=1S/C10H15N3O4S/c11-7-3-4-8-12-18(16,17)10-6-2-1-5-9(10)13(14)15/h1-2,5-6,12H,3-4,7-8,11H2 1746.0;1946.0;1224.0;1324.0;1027.0;1746.0;1846.0 2 147.0655:[C]([C][C][N])[C][N]S([c])=O;197.0774:[c]([c][c])[c][c]S([N][C][C][C][C][N])=O;216.0819:[c]([c][c])[c][c]S([N][C][C][C][C][N])(=O)=O;217.0881:[c]([c][c])[c][c]S([N][C][C][C][C][N])(=O)=O;244.0767:[c]1[c][c]c(c([c]1)S([N][C][C][C][C])=O)N(=O)=O;245.0804:[C]([C][C][N])[C][N]S(c([c][c])c([c])N(=O)=O)=O;246.091:[C]([C][C][N])[C][N]S(c([c][c])c([c])N(=O)=O)=O 273.07832696 CNP0138712 C10H15N3O4S 147.0655:[C5H11N2OS]+;197.0774:[C9H15N2OS-2H]+;216.0819:[C9H15N2O2S]+H+;217.0881:[C9H15N2O2S+H]+H+;244.0767:[C10H13N2O3S+2H]+H+;245.0804:[C9H14N3O3S]+H+;246.091:[C9H14N3O3S+H]+H+ UHFFFAOYSA NEIRGPMZEKSCSV 266.3277440678808 147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0138712 0.8962671220514034
0.7674050328050818 InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17) 896.0;708.0;1672.0;1772.0;1049.0;1759.0;1868.0 2 130.0645:[c]1[c][c][c]c([c]1)[C][C]([C])[N];147.0655:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[N];216.0819:[c]([c])c([c][c])[C][C]([C][C]P([O])([O])=O)[N];217.0881:[c]([c])c([c][c])[C][C]([C][C]P([O])([O])=O)[N];244.0767:[c]1[c][c][c]c([c]1)[C][C]([C][C]P([O])[O])C(=O)[O];245.0804:[c]([c])c([c][c])[C]C([C][C][P]([O])=O)(C(=O)[O])[N];246.091:[c]([c])c([c][c])[C]C([C][C]P([O])[O])(C(=O)[O])[N] 273.076609242 CNP0301648 C11H16NO5P 130.0645:[C9H10N-2H]+;147.0655:[C9H8NO]+H+;216.0819:[C9H13NO3P+H]+H+;217.0881:[C9H13NO3P+2H]+H+;244.0767:[C11H14O4P+2H]+H+;245.0804:[C10H13NO4P+2H]+H+;246.091:[C10H15NO4P+H]+H+ UHFFFAOYSA ISDPXZKXSZVIEF 243.08579784673083 130.0645_99.9;147.0655_73.3;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0301648 0.8692353428494469
0.6270796902569974 InChI=1S/C10H15N3O4S/c1-12-6-11-7-4-8(10(14)17-2)13(5-9(7)12)18(3,15)16/h6,8H,4-5H2,1-3H3 796.0;1070.0;448.0;894.0;994.0;1375.0 2 79.0209:[c]1[c]n[c]n1[C];147.0655:c1([C][C][C]=O)c([C])n([C])[c]n1;216.0819:c12[C][C]N([C]c1n([C])[c]n2)S([C])(=O)=O;244.0767:c12[C][C](C(=O)O[C])N([C]c1n([C])[c]n2)[S]=O;245.0804:c12[C][C](C(=O)O[C])N([C]c1n([C])[c]n2)[S]=O;246.091:c1([C][C](C(=O)O[C])[N]S([C])=O)[c]n([C])[c]n1 273.07832696 CNP0210773 C10H15N3O4S 79.0209:[C4H4N2-H]+;147.0655:[C8H8N2O-H]+;216.0819:[C8H12N3O2S+H]+H+;244.0767:[C9H12N3O3S+H]+H+;245.0804:[C9H12N3O3S+2H]+H+;246.091:[C9H13N3O3S+2H]+H+ UHFFFAOYSA NJSFLNKEXWNVOW 198.6358706332863 79.0209_73.3;147.0655_73.3;216.0819_199.8;244.0767_129.9;245.0804_83.3;246.091_299.7 6 15 589 589_CNP0210773 0.8002883168714188
0.4155152335741403 InChI=1S/C15H15NO2S/c1-3-10-8-9-13(19(2,17)18)14-11-6-4-5-7-12(11)16-15(10)14/h4-9,16H,3H2,1-2H3 1597.0;1696.0;894.0;994.0;1846.0 2 105.0694:[C]([C])c1[c][c][c][c][c]1;130.0645:[c]1[c][c]c2c([c]1)n[c]c2[c];244.0767:[C]([C])c1[c][c]c(c2c3[c][c][c][c]c3nc12)[S]=O;245.0804:[C]([C])c1[c][c]c(c2c3[c][c][c][c]c3nc12)[S]=O;246.091:[C]([C])c1[c][c]c(c2c([c])c([c][c])nc12)S([C])=O 273.08234972 CNP0144966 C15H15NO2S 105.0694:[C8H7+H]+H+;130.0645:[C9H5N+2H]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H12NOS+2H]+H+;246.091:[C14H14NOS+H]+H+ UHFFFAOYSA LIGSBFUNSYSFNL 131.62000215405905 105.0694_68.3;130.0645_99.9;244.0767_129.9;245.0804_83.3;246.091_299.7 5 15 589 589_CNP0144966 0.7061613989154945
0.4125534617088436 InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3 610.0;970.0;1070.0;1375.0 2 105.0694:[c]1[c][c][c]c([c]1)[C][C];244.0767:[c]1[c][c][c]c([c]1)[C]2[C]N2S(c3[c][c][c][c][c]3)=O;245.0804:[c]1[c][c][c]c([c]1)[C]2[C]N2S(c3[c][c][c][c][c]3)=O;246.091:[c]1[c][c][c]c([c]1)[C][N]S(c2[c][c]c([C])[c][c]2)=O 273.08234972 CNP0044036 C15H15NO2S 105.0694:[C8H8]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H12NOS+2H]+H+;246.091:[C14H13NOS+2H]+H+ UHFFFAOYSA KUWCTOOXSUPLAW 130.68182134192134 105.0694_68.3;244.0767_129.9;245.0804_83.3;246.091_299.7 4 15 589 589_CNP0044036 0.6854804029772165
0.3343135632370962 InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) 1696.0;1684.0;1746.0;1846.0 2 105.0694:[c]1[c][c][c]c([c]1)[C][c];244.0767:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S([C][C]=[N])=O;245.0804:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S[C]C(=[N])[O];246.091:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S[C]C(=[N])[O] 273.08234972 CNP0339865 C15H15NO2S 105.0694:[C8H6+2H]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H14NOS]+H+;246.091:[C14H14NOS+H]+H+ UHFFFAOYSA YFGHCGITMMYXAQ 105.89828809620867 105.0694_68.3;244.0767_129.9;245.0804_83.3;246.091_299.7 4 15 589 589_CNP0339865 0.6504584786433584
1.0 InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3 915.0;348.0;1729.0;958.0;610.0;710.0;1201.0;1396.0;1496.0;653.0;753.0 2 85.0396:C([C][N][C])([N])=O;91.0551:[c]1[c]c([C])[c][c][c]1;95.0856:[c]([c][c][C])c([c])[C];113.0344:C([C]N([C])[C]=O)([N])=O;120.0807:[c]1[c]c([C])[c][c]c1[C][N];121.0844:[c]1[c]c([C])[c][c]c1[C][N];130.0647:C([C]N([C])[C]=O)([N][C])=O;222.1279:[c]1[c][c][c]c([c]1)N([C]c2[c][c]c([C])[c][c]2)[C][C];223.1292:[c]1[c][c][c]c([c]1)N([C]c2[c][c]c([C])[c][c]2)[C][C];267.1497:[c]1[c][c]c(c([c]1)[N][C]c2[c][c]c([C])[c][c]2)C(N([C])[C])=O;268.1548:[c]1[c][c]c(c([c]1)[N][C]c2[c][c]c([C])[c][c]2)C(N([C])[C])=O 294.136827816 CNP0392928 C18H18N2O2 85.0396:[C3H5N2O]+;91.0551:[C7H7]+;95.0856:[C7H8+2H]+H+;113.0344:[C4H5N2O2]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C5H7N2O2+2H]+H+;222.1279:[C16H15N]+H+;223.1292:[C16H15N+H]+H+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RVGGQPXRIAXKDV 170.74867303300704 85.0396_131.4;91.0551_120.9;95.0856_22.1;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0392928 0.522614112248275
0.8915396753701906 InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21) 2548.0;1921.0;2241.0;1256.0;1349.0;1449.0;1056.0;1396.0;1496.0;653.0;753.0 2 91.0551:[c]([c][c][c]-[c][c])[c];95.0856:[C]([C])C([C][C])([C])[c];103.054:[c]([c])c(-[c][c])[c][c][c];113.0344:[c]1[c][c][c]c([c]1)N=[C][C];120.0807:[C]([C])[C]([C])c1[c][c][c]n1;121.0844:[C]([C])[C]([C])c1[c][c][c]n1;130.0647:[c]1[c][c][c]c([c]1)N=[C][C][C];222.1279:[C]([C])C1([C])[C][C]n2[c][c]c(-c3[c][c][c][c][c]3)c12;223.1292:[C]([C])C1([C])[C][C]n2[c][c]c(-c3[c][c][c][c][c]3)c12;267.1497:[C]([C])C1([C][C]C(=Nc2[c][c][c][c]c2-c3[c][c]nc31)[O])[C];268.1548:[C]([C])C1([C][C]C(=Nc2[c][c][c][c]c2-c3[c][c]nc31)[O])[C] 294.136827816 CNP0127051 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H11]+;103.054:[C8H5+H]+H+;113.0344:[C8H5N-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H7N]+H+;222.1279:[C16H15N]+H+;223.1292:[C16H15N+H]+H+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA COHWSGIPTWGSIO 152.2292165257379 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0127051 0.49464146985344754
0.8580953142537909 InChI=1S/C18H18N2O2/c21-18(22)14-7-5-13(6-8-14)11-19-10-9-15-12-20-17-4-2-1-3-16(15)17/h1-8,12,19-20H,9-11H2,(H,21,22) 1324.0;653.0;1573.0;1774.0;796.0;896.0;348.0;1572.0;1324.0;2067.0;2167.0 2 85.0396:c([c])([c])C([O])=O;91.0551:[c]1[c]c([c][c][c]1)[C];103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0844:[c]1[c]c([c][c][c]1)[C][N][C];130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]([c])c1[c]c([C][C][N][C]c2[c][c][c][c][c]2)[c]n1;223.1292:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;267.1497:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)[C][O])[c]n1;268.1548:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)[C][O])[c]n1 294.136827816 CNP0394350 C18H18N2O2 85.0396:[C4H3O2+H]+H+;91.0551:[C7H6]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H14N2]+;223.1292:[C15H16N2-H]+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA PDRPWWPVHZTGER 146.51863624467595 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0394350 0.4994519574357583
0.810184668573623 InChI=1S/C18H18N2O2/c1-22-13-6-4-5-12(11-13)16-18(9-10-19-16)14-7-2-3-8-15(14)20-17(18)21/h2-8,11,16,19H,9-10H2,1H3,(H,20,21) 1549.0;1349.0;1056.0;1256.0;1920.0;1156.0;1213.0;1784.0;1061.0;1728.0 2 91.0551:[c]1[c][c]c([c][c]1)[C];103.054:[c]1[c][c]c([c][c]1)[C][C];113.0344:[c]1[c][c]c2c([c]1)N=[C][C]2;120.0807:[c]1[c][c][c][c]c1[C][N][C];121.0844:[c]([c][c])c([c])[C][N][C][C];130.0647:[c]1[c][c][c][c]c1[C][N][C][C];222.1279:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c][c][c][c]3;223.1292:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c][c])[c];267.1497:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c][c]c([c]3)O[C];268.1548:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c][c]c([c]2)O[C])[C][O] 294.136827816 CNP0129136 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H9N-H]+;222.1279:[C16H13N+2H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C18H17O2+2H]+H+ UHFFFAOYSA FZBOBMBMYJZHKX 138.33795707063274 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0129136 0.48664877568838666
0.810184668573623 InChI=1S/C18H18N2O2/c1-22-13-8-6-12(7-9-13)16-18(10-11-19-16)14-4-2-3-5-15(14)20-17(18)21/h2-9,16,19H,10-11H2,1H3,(H,20,21) 1549.0;1349.0;1056.0;1256.0;1920.0;1156.0;1213.0;1784.0;1061.0;1728.0 2 91.0551:[c]1[c][c]c([c][c]1)[C];103.054:[c]1[c][c]c([c][c]1)[C][C];113.0344:[c]1[c][c]c2c([c]1)N=[C][C]2;120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0844:[c][c]c([c][c])[C][N][C][C];130.0647:[c]1[c]c([c][c][c]1)[C][N][C][C];222.1279:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c][c][c][c]3;223.1292:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c])[c][c];267.1497:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c]c([c][c]3)O[C];268.1548:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c]c([c][c]2)O[C])[C][O] 294.136827816 CNP0397517 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H9N-H]+;222.1279:[C16H13N+2H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C18H17O2+2H]+H+ UHFFFAOYSA NGFAHQNBKATQCJ 138.33795707063274 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0397517 0.48785888192058957
0.8090649290519919 InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) 1530.0;305.0;348.0;348.0;2648.0;1684.0;1784.0;1325.0 2 85.0396:[c]([C][N])c([n])[O];91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];121.0844:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[c]([c])c([c][c])[C][N][C][c][c];222.1279:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c([c])c([c])n[c]2;223.1292:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c([c])c([c])n[c]2;267.1497:[c]1[c][c][c]c([c]1)[C][N][C][c][c]c2[c]c([c][c]c2[n])O[C] 294.136827816 CNP0009829 C18H18N2O2 85.0396:[C3H4N2O]+H+;91.0551:[C7H7]+;120.0807:[C8H10N]+;121.0844:[C8H10N]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA FHFSIMKLBLEBGE 138.1467630331716 85.0396_131.4;91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 8 14 592 592_CNP0009829 0.4773874671251104
0.7880095100491924 InChI=1S/C12H23ClN2O4/c1-18-11(16)14-9-6-10-19-12(17)15-8-5-3-2-4-7-13/h2-10H2,1H3,(H,14,16)(H,15,17) 1118.0;348.0;1118.0;305.0;405.0;961.0;405.0 2 85.0396:[C][C][C]O[C][O];103.054:[C]([C])N=C([O])O[C];113.0344:[C]([C][C]OC(=[N])[O])[N];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C][C]OC(=N[C])[O])[N];222.1279:[C]([C][C][C]Cl)[C][C]N=C([O])O[C][C][C] 294.134634896 CNP0055439 C12H23ClN2O4 85.0396:[C4H7O2-2H]+;103.054:[C4H8NO2]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+;222.1279:[C10H19ClNO2+H]+H+ UHFFFAOYSA CNEUNRUULGZXQM 134.55157817828962 85.0396_131.4;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7 7 14 592 592_CNP0055439 0.46698543936732606
0.7651857824738666 InChI=1S/C12H23ClN2O4/c1-10(9-15-11(16)18-2)19-12(17)14-8-6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16) 1118.0;710.0;1118.0;305.0;405.0;961.0;405.0 2 85.0396:[C]([C])([C])O[C][O];103.054:[C]([C])([C])OC(=[N])[O];113.0344:[C]([C])([C][N])OC(=[N])[O];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C])([C][N])OC(=N[C])[O];222.1279:[C]([C][C][C]Cl)[C][C]N=C([O])O[C]([C])[C] 294.134634896 CNP0089569 C12H23ClN2O4 85.0396:[C4H7O2-2H]+;103.054:[C4H7NO2+H]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+;222.1279:[C10H19ClNO2+H]+H+ UHFFFAOYSA DVFHPSYYOOXKNM 130.6544569811359 85.0396_131.4;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7 7 14 592 592_CNP0089569 0.463470779335068
0.754812457202557 InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2 1506.0;1496.0;1596.0;1573.0;1774.0;1629.0;1729.0;348.0;653.0;753.0 2 85.0396:[C]([C][C]=O)[C]=O;91.0551:[C]1=[C][C][C][C]([C]1)[C];95.0856:[C]1=[C][C][C][C]([C]1)[C];103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[c]([c])c1[c]c([C][C])[c]n1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;267.1497:[C]1=[C][C][C][C]([C]1)C([N][C][C]c2[c]nc3[c][c][c][c]c23)=O;268.1548:[C]1=[C][C][C][C]([C]1)C([N][C][C]c2[c]nc3[c][c][c][c]c23)=O 294.136827816 CNP0319691 C18H18N2O2 85.0396:[C4H2O2+2H]+H+;91.0551:[C7H8-H]+;95.0856:[C7H8+2H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RTKSGGWSYVYQOL 128.88322545612002 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0319691 0.4702144379250295
0.7384288293017176 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3 1760.0;1307.0;1207.0;2067.0;1967.0;696.0;796.0 2 91.0551:c1([C])[c][c]-[c][c][c]1;120.0807:[C][C][C]n[c][c]c([C])[c];121.0844:[C][C][C]n[c][c]c([C])[c];222.1279:[C]1[C][C]n2c-3[c]c([C])[c][c]c3c(-c([c])[c])n2[C]1;223.1292:[C]1[C][C]n2c-3[c]c([C])[c][c]c3c(-c([c])[c])n2[C]1;267.1497:[C]1[C][C]n2c([c]c([C])[c])-[c]c(-c3[c][c]c([c][c]3)[O])n2[C]1;268.1548:[C]1[C][C]n2c([c]c([C])[c])-[c]c(-c3[c][c]c([c][c]3)[O])n2[C]1 294.136827816 CNP0424553 C18H18N2O2 91.0551:[C7H5+H]+H+;120.0807:[C8H11N-H]+;121.0844:[C8H11N]+;222.1279:[C15H15N2-H]+;223.1292:[C15H15N2]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA HJKNBAAMIKPHJF 126.08574273258516 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0424553 0.45076554367609883
0.7364051629406624 InChI=1S/C18H18N2O2/c1-20-12-16(15-4-2-3-5-17(15)20)18(22)19-11-10-13-6-8-14(21)9-7-13/h2-9,12,21H,10-11H2,1H3,(H,19,22) 808.0;1729.0;665.0;853.0;1324.0;348.0;1584.0;1684.0;1324.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]1[c][c][c]c([c]1)n([C])[c];130.0647:[c]1[c][c]c2[c][c]n([C])c2[c]1;222.1279:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C][C]c([c])[c];223.1292:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C][C]c([c])[c];267.1497:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C][C]c([c][c])[c][c])[O] 294.136827816 CNP0241470 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;120.0807:[C8H8N+H]+H+;130.0647:[C9H8N]+;222.1279:[C15H13N2]+H+;223.1292:[C15H13N2+H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA LUOJUSNNMGBKQH 125.74020438677344 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0241470 0.4696853176279615
0.7315654480142008 InChI=1S/C18H18N2O2/c1-22-15-8-6-13(7-9-15)18(21)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21) 1773.0;1573.0;1774.0;1629.0;1529.0;348.0;1967.0;1967.0;2067.0;2167.0 2 91.0551:[c]1[c][c]c([c])[c][c]1;103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[C]([C]c1[c]n[c]c1[c])[N];130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;223.1292:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;267.1497:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)O[C])[c]n1;268.1548:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)O[C])[c]n1 294.136827816 CNP0190352 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H8N2]+H+;130.0647:[C9H8N]+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA LABMYGHGOYWMEO 124.91382948522208 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0190352 0.46474936708575587
0.7292564908080315 InChI=1S/C13H18N4O4/c1-20-7-6-16-9-10-8-15(4-5-17(10)13(16)19)12(18)11-2-3-14-21-11/h2-3,10H,4-9H2,1H3 1058.0;710.0;1835.0;1213.0;1904.0;1058.0;610.0;710.0 2 85.0396:[C]1[C][N]C([N]1)=O;103.054:[C]([C][N][C]=O)O[C];113.0344:[C][C][N]C([c]o[n])=O;130.0647:[C]([C]N1[C][C][N]C1=O)[O];222.1279:[c][c][c]C(N1[C][C]N2[C]([C]1)[C]N([C])C2=O)=O;223.1292:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C])=O)on1;267.1497:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C][C]O[C])=O)on1;268.1548:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C][C]O[C])=O)on1 294.132805056 CNP0035352 C13H18N4O4 85.0396:[C3H3N2O+H]+H+;103.054:[C4H7NO2+H]+H+;113.0344:[C4H4N2O2]+H+;130.0647:[C5H7N2O2+2H]+H+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C10H13N4O2+H]+H+;267.1497:[C12H18N4O3]+H+;268.1548:[C12H18N4O3+H]+H+ UHFFFAOYSA RIPVTCLCGPNYLS 124.51957810617866 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 8 14 592 592_CNP0035352 0.45105818797098657
0.720402988508746 InChI=1S/C18H18N2O2/c1-12(2)11-17-19-16-6-4-3-5-15(16)18(22)20(17)13-7-9-14(21)10-8-13/h3-10,12,21H,11H2,1-2H3 1553.0;1877.0;1877.0;2067.0;1967.0;653.0;753.0 2 91.0551:[c]1[c][c]c([c][c]1)[c];120.0807:[C]([C])([C])[C][c]n[c][c][c];121.0844:[C]([C])([C])[C][c]n[c][c][c];222.1279:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C])n(-c([c])[c])[c]2;223.1292:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C])n(-c([c])[c])[c]2;267.1497:[c]1[c][c][c]c([c]1)nc([C][C]([C])[C])n-c2[c][c]c([c][c]2)[O];268.1548:[c]1[c][c][c]c([c]1)nc([C][C]([C])[C])n-c2[c][c]c([c][c]2)[O] 294.136827816 CNP0282093 C18H18N2O2 91.0551:[C7H4+2H]+H+;120.0807:[C8H10N]+;121.0844:[C8H10N]+H+;222.1279:[C15H15N2-H]+;223.1292:[C15H15N2]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RLCCIQDXTQETTQ 123.00785433688098 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0282093 0.4454854382894092
0.7079381379904993 InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22) 808.0;1729.0;665.0;1774.0;1772.0;348.0;1584.0;1684.0;1324.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1c([c])c([C])[c]n1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c([C][C]=N[C][C]c([c])[c])[c]nc2[c]1;223.1292:[c]1[c][c]c2c([C][C]=N[C][C]c([c])[c])[c]nc2[c]1;267.1497:[c]1[c][c]c2c([C]C(=N[C][C]c([c][c])[c][c])[O])[c]nc2[c]1 294.136827816 CNP0353331 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C9H7-2H]+;120.0807:[C8H7N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H13N2]+H+;223.1292:[C15H13N2+H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA IZQAJLPHRDTNTA 120.87949765133558 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0353331 0.473955276561745
0.7031964451347502 InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3 1224.0;1672.0;1224.0;1684.0;348.0;448.0;1639.0;2167.0 2 85.0396:C([C])(=O)O[C][c];91.0551:c1([c])[C][C]([C])[C][c]1;95.0856:[c]1[C]C([C])([C])[C][c]1;130.0647:[C]([C]c([c][C])[c][C])Cl;222.1279:[C]([C]c1c([C])[c]c2[C]C([C])([C])[C]c2[c]1)Cl;223.1292:[C]([C]c1c([C])[c]c2[C]C([C])([C])[C]c2[c]1)Cl;267.1497:[C]([C]c1c([C])[c][c]c([C][C]([C])[C])c1[C]O[C][C])Cl;268.1548:[C]([C]c([c][C])c([C]O[C][C])c1[C]C([C])([C])[C][c]1)Cl 294.138657656 CNP0160156 C17H23ClO2 85.0396:[C4H5O2]+;91.0551:[C7H8-H]+;95.0856:[C7H10]+H+;130.0647:[C7H9Cl+H]+H+;222.1279:[C14H18Cl]+H+;223.1292:[C14H18Cl+H]+H+;267.1497:[C16H21ClO+2H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA WANIATYIDLNRPT 120.06985988828636 85.0396_131.4;91.0551_120.9;95.0856_22.1;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 8 14 592 592_CNP0160156 0.44933064396576494
0.7004660998798894 InChI=1S/C18H18N2O2/c1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18/h2-7,10,17,19-21H,8-9H2,1H3 1224.0;2141.0;2122.0;2022.0;2077.0;1672.0;696.0;1224.0;1224.0;1324.0 2 85.0396:c([c])([c]O[C])[O];91.0551:[c][c][c][c][c][C][C];103.054:[c]1[c][c]c([c][c])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c])c3nc2[c]1;223.1292:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c])c3nc2[c]1;267.1497:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c][c]O[C])c3nc2[c]1 294.136827816 CNP0367877 C18H18N2O2 85.0396:[C4H5O2]+;91.0551:[C7H7]+;103.054:[C8H4+2H]+H+;113.0344:[C9H6-H]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H7N]+H+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA RTCKOLLOWGYZCT 119.60365705909688 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 10 14 592 592_CNP0367877 0.4503156942450692
0.6422838651515934 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22) 1785.0;2081.0;1572.0;1584.0;1584.0;1213.0;1324.0 2 91.0551:c1([C])[c][c][c][c][c]1;120.0807:[C][C][C]n[c][c]c([C])[c];121.0844:[C]1[C][C]n2[c][c][c][n+]2[C]1;222.1279:[C]1[C][C]n2c3[c]c([C])[c][c]c3c(-c([c])[c])[n+]2[C]1;223.1292:[C]1[C][C]n2c3[c]c([C])[c][c]c3c(-c([c])[c])[n+]2[C]1;267.1497:[C]([C])[C][n+]1c(-c2[c][c][c][c][c]2)c3c([c]c([C])[c]c3[O])n1;268.1548:[C]1[C][C]n2c3[c]c([C])[c]c(c3c(-c([c][c])[c][c])[n+]2[C]1)[O] 294.136827816 CNP0002443 C18H18N2O2 91.0551:[C7H4+2H]+H+;120.0807:[C8H11N-H]+;121.0844:[C7H8N2]+H+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H16N2O+2H]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA BYNDPWUDABJNCH 109.6691176851454 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0002443 0.4255964966221412
0.6361479523663273 InChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21) 305.0;653.0;753.0;1170.0;1061.0;2144.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];121.0844:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[C]1([C][C](C(=[N])[O])[N][C]1)[O];267.1497:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)Oc3[c][c][c][c]c3[N];268.1548:[c]1[c][c]c([c][c]1)N=C([C]2[C][C][C]N2[C]c([c][c])[c][c])[O] 294.136827816 CNP0007273 C18H18N2O2 91.0551:[C7H7]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C5H7N2O2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA PNSWZYFFOVIRSE 108.62141871921494 91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0007273 0.43102107536013984
0.6326319177848742 InChI=1S/C18H18N2O2/c1-21-16-12-10-15(11-13-16)18-19-17(22-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3 896.0;348.0;1672.0;2780.0;2580.0;2680.0;2780.0;2574.0;2574.0;2674.0;2774.0 2 85.0396:c1([C])n[c]no1;91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[c]([c])c([c])[C][C][C];103.054:[c]([c])c([c])[C][C][C][c];120.0807:[c]([c])c([c])[C][C][C][c][n];121.0844:[c]([c])c([c])[C][C][C][c][n];130.0647:[c]([c])c([c][c])[C][C][C][c][n];222.1279:[c]1[c][c][c]c([c]1)[C][C][C][c]nc(-c([c])[c][c])[n];223.1292:[c]1[c][c][c]c([c]1)[C][C][C][c]nc(-c([c])[c][c])[n];267.1497:[c]([c])c([c][c])[C][C][C][c]nc(-c1[c][c]c([c][c]1)O[C])[n];268.1548:[c]([c])c([c][c])[C][C][C][c]nc(-c1[c][c]c([c][c]1)O[C])[n] 294.136827816 CNP0370918 C18H18N2O2 85.0396:[C3H2N2O+2H]+H+;91.0551:[C7H7]+;95.0856:[C7H9+H]+H+;103.054:[C8H9-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA MFYSTINQJDJCOE 108.02106048009368 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0370918 0.4261049018488226
0.6149715353160642 InChI=1S/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3 1056.0;1256.0;1672.0;1156.0;1684.0;1784.0;1324.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[c]1[c][c]c([c][c]1)[C][N][C];121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c]c([c][c]1)[C][N][C][C];222.1279:[c][c][c][c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;223.1292:[c][c][c][c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;267.1497:[c]([c][c][c][C]1c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])[c] 294.136827816 CNP0352308 C18H18N2O2 113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA SWOFXOFQYMHFIX 105.00557360828898 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 7 14 592 592_CNP0352308 0.4290840928077174
0.6149715353160642 InChI=1S/C18H18N2O2/c1-22-13-5-6-16-15(10-13)14-7-8-19-17(18(14)20-16)11-3-2-4-12(21)9-11/h2-6,9-10,17,19-21H,7-8H2,1H3 1056.0;1256.0;1672.0;1156.0;1684.0;1784.0;1324.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[c]1[c][c][c][c]c1[C][N][C];121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c][c][c]c1[C][N][C][C];222.1279:[c]([c])c([c])[C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;223.1292:[c]([c])c([c])[C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;267.1497:[c]([c][c])c([c])[C]1c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C] 294.136827816 CNP0374197 C18H18N2O2 113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA BPHFSKBWRHOQHL 105.00557360828898 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 7 14 592 592_CNP0374197 0.42861952616955984
0.6057661712626506 InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3 796.0;348.0;796.0;808.0;908.0;1680.0;1780.0 2 85.0396:C([C])(=O)O[C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];130.0647:[C](=[C])[C][C]=[C][C][C]Cl;222.1279:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C][C]=[C][C])Cl;223.1292:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C][C]=[C][C])Cl;267.1497:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])O[C][C])Cl;268.1548:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])O[C][C])Cl 294.138657656 CNP0210271 C17H23ClO2 85.0396:[C4H6O2-H]+;95.0856:[C7H11]+;130.0647:[C7H9Cl+H]+H+;222.1279:[C14H17Cl+H]+H+;223.1292:[C14H17Cl+2H]+H+;267.1497:[C16H22ClO+H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA OIYRZXJDSDRVQP 103.43376991138288 85.0396_131.4;95.0856_22.1;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0210271 0.41204543956235357
0.5907055288797842 InChI=1S/C18H18N2O2/c1-11(2)7-8-12-9-10-15(22-3)18-16(12)20-17-13(19-18)5-4-6-14(17)21/h4-7,9-10,21H,8H2,1-3H3 1672.0;1224.0;2650.0;2448.0;2449.0;2650.0;1684.0;1784.0;1324.0 2 91.0551:[C]([C]=[C][C])[c][c][c];95.0856:[C]([C]=C([C])[C])[c][c];103.054:[C]([C]=C([C])[C])[c][c][c];120.0807:[C]([C]=C([C])[C])[c][c]n[c];121.0844:[C]([C]=C([C])[C])c([c])[c][n];130.0647:[C]([C]=C([C])[C])c([c])[c][c][n];222.1279:[c]([c])c1[c]nc2c([C][C]=C([C])[C])[c][c][c]c2n1;223.1292:[c]([c])c1[c]nc2c([C][C]=C([C])[C])[c][c][c]c2n1;267.1497:[c]([c][c])c1[c]nc2c([C][C]=C([C])[C])[c][c]c(c2n1)O[C] 294.136827816 CNP0430997 C18H18N2O2 91.0551:[C7H8-H]+;95.0856:[C7H10]+H+;103.054:[C8H9-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA LBSWBOAXOOJWCI 100.86218520948375 91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0430997 0.41706109158885846
0.5889001102106527 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21) 1266.0;348.0;753.0;696.0;1061.0;970.0;1061.0 2 85.0396:[C]([C])(C(=[N])[O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C][C];113.0344:C=1([C]N=C([C]N1)[O])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0647:[c]1[c][c][c]c([c]1)[C][C][C]=[N];267.1497:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]c2[c][c][c][c][c]2)[N])[O] 294.136827816 CNP0216668 C18H18N2O2 85.0396:[C3H4N2O]+H+;91.0551:[C7H7]+;103.054:[C8H8-H]+;113.0344:[C4H4N2O2]+H+;120.0807:[C8H8N+H]+H+;130.0647:[C9H7N]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA JUAPMRSLDANLAS 100.55391236746055 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;267.1497_99.9 7 14 592 592_CNP0216668 1.0
0.5559547288658726 InChI=1S/C18H18N2O2/c1-20-11-10-15-16(4-3-5-17(15)20)19-18(21)12-13-6-8-14(22-2)9-7-13/h3-11H,12H2,1-2H3,(H,19,21) 808.0;1631.0;810.0;1324.0;2037.0;305.0;1684.0;1784.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];103.054:[c]1[c][c][c]c([c][c])[c]1;113.0344:[c]1[c][c]c2c([c][c]n2)[c]1;120.0807:[c][c][c]c1[c][c][c]n1[C];121.0844:[c]1[c]c(c([c])[N])[c]n1[C];130.0647:[c]1[c][c]c2c([c][c]n2[C])[c]1;222.1279:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]c([c])[c][c];223.1292:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]c([c])[c][c] 294.136827816 CNP0325324 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H5+H]+H+;113.0344:[C8H5N-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H6N2+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA DWBJRBUGBCGFSV 94.92853222027296 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 8 14 592 592_CNP0325324 0.4071151413914498
0.543034448662557 InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3 796.0;348.0;808.0;908.0;1680.0;1780.0 2 85.0396:C([C])(=O)O[C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];222.1279:C(#[C])[C]=[C][C][C]([C][C][C]=[C][C][C]=[C][C])Cl;223.1292:C(#[C])[C]=[C][C][C]([C][C][C]=[C][C][C]=[C][C])Cl;267.1497:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])Cl)O[C][C];268.1548:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])Cl)O[C][C] 294.138657656 CNP0268175 C17H23ClO2 85.0396:[C4H6O2-H]+;95.0856:[C7H11]+;222.1279:[C14H17Cl+H]+H+;223.1292:[C14H17Cl+2H]+H+;267.1497:[C16H22ClO+H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA BGGIZUWYKLVLGO 92.7224115203422 85.0396_131.4;95.0856_22.1;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0268175 0.3952156121584617
0.5232398721881963 InChI=1S/C12H23ClN2O4/c1-2-18-11(16)15-9-10-19-12(17)14-8-6-4-3-5-7-13/h2-10H2,1H3,(H,14,17)(H,15,16) 348.0;1161.0;305.0;405.0;961.0 2 103.054:[C]([C])OC(=N[C])[O];113.0344:[C]([C][N])OC(=N[C])[O];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C])N=C([O])O[C][C][N] 294.134634896 CNP0056834 C12H23ClN2O4 103.054:[C4H8NO2]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+ UHFFFAOYSA BTYDRDWOONUPEG 89.34251385409473 103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4 5 14 592 592_CNP0056834 0.39880132904790555
0.5091746586618116 InChI=1S/C13H18N4O4/c1-3-5-10(6-4-2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3 1487.0;1672.0;853.0;1224.0;1931.0;2031.0 2 113.0344:c([c])(c([c])N(=O)=O)[N];121.0844:[C]([C])[C][C]=N[N][c][c][c];222.1279:[C]([C])[C]C([C])=N[N]c1[c][c][c][c]c1N(=O)=O;223.1292:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c])N(=O)=O;267.1497:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c][c]N=O)N(=O)=O;268.1548:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c][c]N=O)N(=O)=O 294.13280505599994 CNP0039208 C13H18N4O4 113.0344:[C4H3N2O2+H]+H+;121.0844:[C7H10N2-H]+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C11H17N3O2]+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA PUGYZTOHWZGYEY 86.94089730853862 113.0344_48.9;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0039208 0.3865634119807676
0.5091746586618116 InChI=1S/C13H18N4O4/c1-3-4-5-6-10(2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3 1487.0;1672.0;853.0;1224.0;1931.0;2031.0 2 113.0344:c([c])(c([c])N(=O)=O)[N];121.0844:[C]([C])C([C])=N[N][c][c][c];222.1279:[C]([C])[C]C([C])=N[N]c1[c][c][c][c]c1N(=O)=O;223.1292:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c])N(=O)=O;267.1497:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c][c]N=O)N(=O)=O;268.1548:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c][c]N=O)N(=O)=O 294.13280505599994 CNP0185296 C13H18N4O4 113.0344:[C4H3N2O2+H]+H+;121.0844:[C7H10N2-H]+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C11H17N3O2]+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA KTYJXSWYTPRVIA 86.94089730853862 113.0344_48.9;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0185296 0.3869731225194747
0.4963803260554055 InChI=1S/C13H18N4O4/c1-2-4-14-13(19)16-9-8-7-20-12(21-8)10(11(9)18)17-6-3-5-15-17/h2-3,5-6,8-12,18H,1,4,7H2,(H2,14,16,19) 917.0;1101.0;1201.0;710.0;696.0;1532.0;2144.0 2 85.0396:[C]([C])N=C([N])[O];103.054:[C]([C][N]C(=[N])[O])[O];113.0344:[C]1[C]O[C]([C][C][O])O1;130.0647:[C]12[C]O[C]([C][C]([C]1)[O])O2;223.1292:[C](=[C])[C]N=C([N][C][C]([C]n1[c][c][c]n1)[O])[O];267.1497:[C]([C])N=C([N][C]1[C]([C])O[C][C]([C]1[O])n2[c][c][c]n2)[O];268.1548:[C](=[C])[C]N=C([N][C]1[C]([C])O[C][C]([C]1[O])n([c])n[c])[O] 294.13280505599994 CNP0006219 C13H18N4O4 85.0396:[C3H5N2O]+;103.054:[C3H5N2O2+H]+H+;113.0344:[C5H7O3-2H]+;130.0647:[C6H8O3+H]+H+;223.1292:[C10H14N4O2]+H+;267.1497:[C12H16N4O3+2H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA YFLOJIKIFFZJFM 84.75628199365185 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0006219 0.3884664610095099
0.4963625378542075 InChI=1S/C13H18N4O4/c1-2-3-15-13(19)16-9-8-6-20-12(21-8)10(11(9)18)17-5-4-14-7-17/h2,4-5,7-12,18H,1,3,6H2,(H2,15,16,19) 917.0;1101.0;1201.0;710.0;696.0;1532.0;2145.0 2 85.0396:[C]([C])N=C([N])[O];103.054:[C]([C][N]C(=[N])[O])[O];113.0344:[C]1[C]O[C]([C][C][O])O1;130.0647:[C]12[C]O[C]([C][C]([C]1)[O])O2;223.1292:[C](=[C])[C]N=C([N][C][C]([C]n1[c][c]n[c]1)[O])[O];267.1497:[C]([C])N=C([N][C]1[C]([C])O[C][C]([C]1[O])n2[c][c]n[c]2)[O];268.1548:[C](=[C])[C]N=C([N][C]1[C]([C])O[C][C]([C]1[O])n([c])[c][n])[O] 294.13280505599994 CNP0179175 C13H18N4O4 85.0396:[C3H5N2O]+;103.054:[C3H5N2O2+H]+H+;113.0344:[C5H7O3-2H]+;130.0647:[C6H8O3+H]+H+;223.1292:[C10H14N4O2]+H+;267.1497:[C12H16N4O3+2H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA ZPZSSNRPROYXAG 84.75324468190165 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0179175 0.38708599278694295
0.4821437721787657 InChI=1S/C12H20F2N2O4/c1-19-6-10(17)15-8-5-20-9(11(8)18)4-16-3-2-12(13,14)7-16/h8-9,11,18H,2-7H2,1H3,(H,15,17) 753.0;796.0;1192.0;713.0;1573.0 2 85.0396:[C]1[C]O[C][C]1[O];103.054:C([C]O[C])(=N[C])[O];130.0647:[C]1[C][C]([C]N1[C][C][O])F;222.1279:[C]1[C]C([C]N1[C][C]2[C]([C]([C]O2)[N])[O])(F)F;267.1497:[C]([C])([C]([C][C][N][C]C([C])(F)F)[O])N=C([C]O[C])[O] 294.13911356 CNP0241536 C12H20F2N2O4 85.0396:[C4H6O2-H]+;103.054:[C4H7NO2+H]+H+;130.0647:[C6H9FNO]+;222.1279:[C9H14F2N2O2+H]+H+;267.1497:[C11H18F2N2O3+2H]+H+ UHFFFAOYSA GCCZLERRZMJXSB 82.3254093106527 85.0396_131.4;103.054_178.8;130.0647_110.4;222.1279_115.7;267.1497_99.9 5 14 592 592_CNP0241536 0.39277764214856903
0.4795107974269134 InChI=1S/C13H18N4O4/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(18)6-4-8/h3-6,10,18H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16) 753.0;753.0;610.0;1248.0;1324.0;2167.0 2 85.0396:[C]([C])[C]C(=O)[O];103.054:[C]([C])[C](C(=O)[O])[N];130.0647:[C]([C][C][N])[C](C(=O)[O])[N];223.1292:[C]([C][C])[C](C(=O)[O])[N][C]c1[c][c]c([c][c]1)[O];267.1497:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])[N]C(c([c][c])[c][c])=O;268.1548:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])[N][C][c][c][c]c([c])[O] 294.13280505600005 CNP0117973 C13H18N4O4 85.0396:[C4H6O2-H]+;103.054:[C4H7NO2+H]+H+;130.0647:[C5H10N2O2]+;223.1292:[C12H14NO3+2H]+H+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA OXFMZUXYRCDDRG 81.87583236564451 85.0396_131.4;103.054_178.8;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0117973 0.3907255582733625
0.4638238849546774 InChI=1S/C18H18N2O2/c21-18(20-11-9-14-5-2-1-3-6-14)13-22-17-8-4-7-16-15(17)10-12-19-16/h1-8,10,12,19H,9,11,13H2,(H,20,21) 1837.0;348.0;1729.0;808.0;613.0;713.0;708.0 2 85.0396:[c]([c])O[C][C][O];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[c]([c])c([c][c])[C][C];103.054:[C]([C])N=C([C][O])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0844:[c]1[c][c][c]c([c]1)[C][C][N];130.0647:[c]1[c][c][c]c([c]1)[C][C]N=[C] 294.136827816 CNP0361849 C18H18N2O2 85.0396:[C4H4O2]+H+;91.0551:[C7H7]+;95.0856:[C7H8+2H]+H+;103.054:[C4H7NO2+H]+H+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H8N]+ UHFFFAOYSA JJGAHQRBKCMWHS 79.19731287702528 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4 7 14 592 592_CNP0361849 0.4085028731823134
0.4605407627945834 InChI=1S/C18H18N2O2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2 1148.0;1596.0;1453.0;1596.0;2167.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[c]1[c][c][c]c([c]1)[C][N][C][C];267.1497:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C])C(c2[c][c][c][c][c]2)=O;268.1548:[c]1[c][c][c]c([c]1)C(N2[C][C]N([C][C]2)[C]c([c][c])[c][c])=O 294.136827816 CNP0023898 C18H18N2O2 91.0551:[C7H5+H]+H+;120.0807:[C8H7N+2H]+H+;130.0647:[C9H9N-H]+;267.1497:[C17H16N2O+2H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA AIJTZIFDVSTZPB 78.63672412478398 91.0551_120.9;120.0807_999.0;130.0647_110.4;267.1497_99.9;268.1548_39.4 5 14 592 592_CNP0023898 0.37909830511830367
0.4596314368308358 InChI=1S/C18H18N2O2/c1-22-16-9-7-15(8-10-16)17(21)18-19-11-12-20(18)13-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3 305.0;1325.0;1772.0;1326.0;1684.0;1784.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C]n[c];121.0844:[c]([c])[c][C]n1[c][c]n[c]1;130.0647:[c]1[c][c][c]c([c]1)[C]n[c][c];222.1279:[c]1[c][c][c]c([c]1)[C]n2[c][c]nc2[C]c([c])[c][c];223.1292:[c]1[c][c][c]c([c]1)[C]n2[c][c]nc2[C]c([c])[c][c] 294.136827816 CNP0368939 C18H18N2O2 91.0551:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H6N2+2H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA UFOHASJMBQKXIV 78.48145792311962 91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0368939 0.373590004104627
0.4382333272850189 InChI=1S/C18H18N2O2/c1-22-15-7-8-17-16(11-15)14(12-20-17)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21) 808.0;1629.0;1729.0;708.0;1684.0;1784.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[C][C]c1[c]nc([c])c1[c];121.0844:[C][C]c1[c]nc([c])c1[c];130.0647:[c]1[c][c][c]c([c]1)[C]=N[C][C];222.1279:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c];223.1292:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c] 294.136827816 CNP0362917 C18H18N2O2 113.0344:[C8H4N-H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA DWVGVBWQQYLAFO 74.82775911275647 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0362917 0.39698383349442046
0.4382333272850189 InChI=1S/C18H18N2O2/c1-22-15-7-8-16-14(12-20-17(16)11-15)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21) 808.0;1629.0;1729.0;708.0;1684.0;1784.0 2 113.0344:[c]1[c][c][c]c2c1[c][c]n2;120.0807:[C][C]c1[c]nc([c])c1[c];121.0844:[C][C]c1[c]nc([c])c1[c];130.0647:[c]1[c][c][c]c([c]1)[C]=N[C][C];222.1279:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c];223.1292:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c] 294.136827816 CNP0385290 C18H18N2O2 113.0344:[C8H4N-H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA LWKQDHIUSWDYSU 74.82775911275647 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0385290 0.3949270542696057
0.3767837975683355 InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3 653.0;753.0 2 267.1497:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C][C]([C])[C])=O;268.1548:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C][C]([C])[C])=O 294.136827816 CNP0403020 C18H18N2O2 267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA YCVWEUCCAOLSFZ 64.33533345513044 267.1497_99.9;268.1548_39.4 2 14 592 592_CNP0403020 0.35256134303267633
0.3410009239072216 InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2 808.0;796.0;896.0;1060.0 2 103.054:[C](=[C])[C]C#CC#C[C];120.0807:[C]([C])[C][C][C][C]Cl;121.0844:[C]([C])[C][C][C][C]Cl;130.0647:[C]([C])[C][C][C][C][C]Cl 294.138657656 CNP0103233 C17H23ClO2 103.054:[C8H5+H]+H+;120.0807:[C6H11Cl+H]+H+;121.0844:[C6H11Cl+2H]+H+;130.0647:[C7H12Cl-H]+ UHFFFAOYSA MORPELUWUARUFU 58.225455260187495 103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4 4 14 592 592_CNP0103233 0.34070502710105727
0.2957964891465345 InChI=1S/C18H18N2O2/c1-22-17-8-3-2-5-13(17)9-10-18(21)20-16-7-4-6-15-14(16)11-12-19-15/h2-8,11-12,19H,9-10H2,1H3,(H,20,21) 808.0;1772.0;708.0;2039.0;1684.0;1784.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;95.0856:[c]([c][c][c][C][C])[c];103.054:[c]1[c][c]c([C][C])[c][c]1;113.0344:[c]1[c][c]c(c([c][c])[c]1)[N];222.1279:[c][c][c][c][C][C][C]=Nc1[c][c][c]c2c1[c][c]n2;223.1292:[c][c][c][c][C][C][C]=Nc1[c][c][c]c2c1[c][c]n2 294.136827816 CNP0167790 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA YFQHYNODQKPQEL 50.506858009593046 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0167790 0.34665226778777186
0.2957964891465345 InChI=1S/C18H18N2O2/c1-22-14-8-5-13(6-9-14)7-10-18(21)20-17-4-2-3-16-15(17)11-12-19-16/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,20,21) 808.0;1772.0;708.0;2039.0;1684.0;1784.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c(c([c][c])[c]1)[N];222.1279:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]c([c])[c][c];223.1292:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]c([c])[c][c] 294.136827816 CNP0396681 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA ZASGMNLFCBIFBV 50.506858009593046 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0396681 0.34697236983504776
0.2147022906573538 InChI=1S/C18H18N2O2/c21-17(13-15-7-3-1-4-8-15)19-11-12-20-18(22)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,19,21)(H,20,22) 1061.0;348.0;1073.0;696.0;972.0 2 85.0396:[C](=[C]N=[C][O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C][C];113.0344:[C](=[C]N=[C][O])N=[C][O];130.0647:[c]1[c][c][c]c([c]1)[C][C]=N[C] 294.136827816 CNP0028493 C18H18N2O2 85.0396:[C3H3N2O+H]+H+;91.0551:[C7H7]+;103.054:[C8H5+H]+H+;113.0344:[C4H4N2O2]+H+;130.0647:[C9H7N]+H+ UHFFFAOYSA GWNRFCNOPWCXOJ 36.66013122689016 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 5 14 592 592_CNP0028493 0.32034286183389216
0.2121180775705838 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12,17-22H 958.0;612.0;653.0;970.0;970.0 2 85.0396:C(=[C])([C]([N])[O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C]=[C];113.0344:[c]1[c][c][c]c([c]1)[C]=[C][C];130.0647:[c]1[c][c][c]c([c]1)[C]=[C][C][N] 294.136827816 CNP0079930 C18H18N2O2 85.0396:[C3H5N2O]+;91.0551:[C7H6]+H+;103.054:[C8H6]+H+;113.0344:[C9H5]+;130.0647:[C9H7N]+H+ UHFFFAOYSA XUIPZNFTGJUPBP 36.218880271489645 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 5 14 592 592_CNP0079930 0.31271559273003163
0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;103.054:[c]1[c][c]c([C]=[C])[c][c]1;113.0344:[c]1[c][c]c([C]=[C][c])[c][c]1;130.0647:[c]1[c][c]c([C])c([c]1)N=[C][C] 294.136827816 CNP0036949 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA RDMZSJZTXVYOQQ 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0036949 0.30077982852651153
0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;103.054:[c]1[c][c]c([C]=[C])[c][c]1;113.0344:[c]1[c][c]c([C]=[C][c])[c][c]1;130.0647:[c]1[c][c]c([C])c([c]1)N=[C][C] 294.136827816 CNP0064677 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA NFULWUIXPPQFKX 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0064677 0.3006777989840375
0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c]c([C])[c][c][c]1;103.054:[C](=[C])c1[c][c][c][c][c]1;113.0344:[C](=[C][c])c1[c][c][c][c][c]1;130.0647:[c]1[c]c([C])[c][c]c1N=[C][C] 294.136827816 CNP0161195 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA UVPMLXBZUJILHQ 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0161195 0.3004150935938505
0.0919930110216616 InChI=1S/C23H18/c1-3-11-19(12-4-1)21-15-7-9-18-10-8-16-22(23(21)17-18)20-13-5-2-6-14-20/h1-16H,17H2 1324.0;1224.0;1772.0 2 91.0551:[c]1[c][c][c]c([c]1)-[c];103.054:[c]1[c][c][c]c([c]1)-[c][c];113.0344:[c]([c])c1[c][c][c][c][c][C]1 294.140850576 CNP0127814 C23H18 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+ UHFFFAOYSA QPEREZABUVXLNL 15.707684560259525 91.0551_120.9;103.054_178.8;113.0344_48.9 3 14 592 592_CNP0127814 0.28394282666504067
1.0 InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h7-8,19-26H,9-18H2,1-6H3 696.0;796.0;348.0;1044.0;796.0;348.0;1244.0;696.0;1044.0;696.0;796.0;696.0;896.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0546:[C]1=[C][C][C]([C])[C][C]1;95.0852:[C]1=[C][C][C][C]([C])[C]1;97.1009:[C]([C])[C]([C])[C][C][C];109.1009:[C]1=[C][C][C]([C])[C]([C])[C]1;111.1174:[C]([C][C]([C])[C][C])[C][C];123.1166:[C]1=[C][C][C]([C][C])[C]([C])[C]1;324.2721:[C]1=[C][C][C]2[C][C][C]3[C]4[C][C][C]([C]([C])[C][C][C])C4([C])[C][C][C]3C2([C])[C]1 384.375601536 CNP0342960 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H10]+H+;97.1009:[C7H13]+;109.1009:[C8H12]+H+;111.1174:[C8H16-H]+;123.1166:[C9H14]+H+;324.2721:[C24H38-2H]+ UHFFFAOYSA QRFANPLIZIVXBF 12.835732722710658 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0342960 1.0
0.998811139716055 InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-17-28(22(24)5)18-15-25-26(28)13-12-23-9-7-8-16-27(23,25)6/h19-21,23,25-26H,7-18H2,1-6H3 696.0;796.0;348.0;1044.0;796.0;348.0;1244.0;796.0;696.0;796.0;696.0;796.0;896.0 2 57.0692:[C]([C][C])[C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];81.0693:[C]([C])([C])[C]=[C][C];83.085:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0546:[C]1[C][C]=C([C])[C]1[C];95.0852:[C]1[C][C][C][C]([C])[C]1;97.1009:[C]1[C][C][C][C]([C])[C]1;109.1009:[C]1[C][C][C]([C])[C]([C])[C]1;111.1174:[C]1[C][C][C]([C])[C]([C])[C]1;123.1166:[C]1[C][C][C]([C][C])[C]([C])[C]1;324.2721:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C43[C][C]C([C]([C])[C][C][C])=C4[C])C2([C])[C]1 384.375601536 CNP0263831 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H12-H]+;97.1009:[C7H12]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+;324.2721:[C24H38-2H]+ UHFFFAOYSA HOYUSOOOEKTXOW 12.820472829861291 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0263831 0.9993876183468059
0.9851094573069804 InChI=1S/C28H48/c1-19(2)9-7-10-20(3)24-14-15-25-22-12-13-23-21(4)11-8-17-27(23,5)26(22)16-18-28(24,25)6/h8,11,19-26H,7,9-10,12-18H2,1-6H3 348.0;696.0;348.0;1044.0;1044.0;348.0;1244.0;1044.0;796.0;696.0;1044.0;696.0;896.0 2 57.0692:[C]([C])([C])[C];69.0699:[C](=[C][C])[C][C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])[C]([C])[C];91.0546:[C]1=[C][C][C]([C])[C][C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;97.1009:[C]([C][C][C][C])[C][C];109.1009:[C]1=[C][C][C]([C])[C][C]1[C];111.1174:[C]([C][C][C]([C])[C])[C][C];123.1166:[C]1=[C][C][C]([C])[C]([C])[C]1[C];324.2721:[C][C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C])[C]=[C][C]C4([C])[C]3[C][C]C12[C] 384.375601536 CNP0235760 C28H48 57.0692:[C4H9]+;69.0699:[C5H8]+H+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H11]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H11]+;97.1009:[C7H14-H]+;109.1009:[C8H12]+H+;111.1174:[C8H15]+;123.1166:[C9H14]+H+;324.2721:[C24H38-2H]+ UHFFFAOYSA KBXBJCBDXNLYHI 12.644601696606946 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0235760 0.9926549365972759
0.6037185574755177 InChI=1S/C28H48/c1-7-19-9-10-21-20(19)13-17-27(5)22(21)11-12-24-26(4)16-8-15-25(2,3)23(26)14-18-28(24,27)6/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;796.0;696.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C]([C])[C][C]1;83.085:[C]([C][C])[C]([C])[C];85.1011:[C]([C][C])[C]([C])[C];95.0852:[C]([C])[C]1[C][C][C][C]1;97.1009:[C]([C])[C]1[C][C][C][C]1;109.1009:[C]([C])[C]1[C][C][C][C]1[C];111.1174:[C]([C])[C]1[C][C][C][C]1[C];123.1166:[C]([C])[C]1[C][C][C][C]1[C][C] 384.375601536 CNP0220263 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H12-H]+;97.1009:[C7H12]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA RLPRHPNFVLCDPC 7.749170043496178 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0220263 0.8027406470687356
0.5779661783278742 InChI=1S/C28H48/c1-7-19-10-11-23-24-13-12-22-20-9-8-15-25(2,3)21(20)14-16-27(22,5)28(24,6)18-17-26(19,23)4/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0852:[C]1[C][C]([C])[C]([C])[C]1;97.1009:[C]1[C][C]([C])[C]([C])[C]1;109.1009:[C]1[C][C]C([C])([C])[C][C]1;111.1174:[C]1[C][C]C([C])([C])[C][C]1;123.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1 384.375601536 CNP0221851 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA JBRVDKIPEFRBSG 7.418619387783118 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0221851 0.790037761652806
0.5779661783278742 InChI=1S/C28H48/c1-7-19-12-16-26(4)21(19)13-18-28(6)24(26)11-10-23-20-9-8-15-25(2,3)22(20)14-17-27(23,28)5/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C][C]1[C];83.085:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0852:[C]1[C][C]([C])[C][C]1[C];97.1009:[C]1[C][C]([C])[C][C]1[C];109.1009:[C]([C])[C]1[C][C][C]([C])[C]1;111.1174:[C]([C])[C]1[C][C][C]([C])[C]1;123.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1 384.375601536 CNP0401401 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA YOWUJGOPPFZUDE 7.418619387783118 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0401401 0.790037761652806
0.5721602143814886 InChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1492.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:C([C])([C])([C])[C];71.0854:C([C])([C])([C])[C];81.0693:[C]([C])[C]([C])[C][C];83.085:[C]([C])C([C])([C])[C];85.1011:[C]([C])C([C])([C])[C];95.0852:[C]1[C][C][C]([C])[C][C]1;97.1009:[C]1[C][C][C]([C])[C][C]1;109.1009:[C]1[C][C][C][C]C1([C])[C];111.1174:[C]1[C][C][C][C]C1([C])[C];123.1166:[C]1[C][C]([C])[C][C]C1([C])[C] 384.375601536 CNP0293414 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H10-H]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA PHMUZXUQMBRCKE 7.344095586369617 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0293414 0.787001904943477
1.0 InChI=1S/C14H29NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-11,15H2,1-4H3 1244.0;1244.0;1113.0;1101.0;796.0 2 81.069:[C]([C][C]([C])[C])[C];95.0864:[C]([C][C]([C])[C])[C][C];109.1007:[C]([C][C]([C])[C])[C][C][C];111.0787:[C]1[C][C][C]C([C])([C])O1;151.1492:[C]([C][C]([C])[C])C([C][C])([C][C])[C] 227.224914548 CNP0331642 C14H29NO 81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H14-H]+;111.0787:[C7H12O-H]+;151.1492:[C11H20-H]+ UHFFFAOYSA NDWXIYYHLSYDIT 47.024365264452726 81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1;151.1492_60.2 5 36 1161 1161_CNP0331642 1.0
1.0 InChI=1S/C14H29NO/c1-4-5-6-7-14(8-10-15)9-11-16-13(2,3)12-14/h4-12,15H2,1-3H3 1244.0;1244.0;1113.0;1101.0;796.0 2 81.069:[C]([C])[C][C][C][C];95.0864:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0787:[C]1[C][C][C]C([C])([C])O1;151.1492:[C]([C])[C][C][C]C([C][C])([C][C])[C] 227.224914548 CNP0401968 C14H29NO 81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H14-H]+;111.0787:[C7H12O-H]+;151.1492:[C11H20-H]+ UHFFFAOYSA KHLSOOHKLMLAIT 47.024365264452726 81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1;151.1492_60.2 5 36 1161 1161_CNP0401968 1.0
0.9019322222567228 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h10-11,13-14,16H,3-9,12,15H2,1-2H3 696.0;796.0;796.0;796.0;653.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])[C][C][C]=[C];95.0864:[C]([C])[C][C][C][C]=[C];109.1007:[C]([C])[C][C][C][C][C]=[C];111.0787:[C]([C])=[C][C][C]([C][C])[O] 227.224914548 CNP0214968 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H10-H]+;95.0864:[C7H12-H]+;109.1007:[C8H14-H]+;111.0787:[C7H11O]+ UHFFFAOYSA APIMNRBWCSRKIX 42.41279026317969 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0214968 0.8717867478795609
0.8757148013374617 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h4-5,13-14,16H,3,6-12,15H2,1-2H3 696.0;796.0;796.0;796.0;853.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])=[C][C][C][C];95.0864:[C]([C])=[C][C][C][C][C];109.1007:[C]([C])=[C][C][C][C][C][C];111.0787:[C]([C])[C][C][C]([C][C])[O] 227.224914548 CNP0203668 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H10-H]+;95.0864:[C7H12-H]+;109.1007:[C8H14-H]+;111.0787:[C7H13O-2H]+ UHFFFAOYSA BVWZJMSWYIKRNF 41.17993268558045 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0203668 0.9622673104478079
0.7759714859932819 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3 696.0;1160.0;1160.0;1160.0;853.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])[C][C][C][C];95.0864:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0787:[C]([C])[C][C][C]([C][C])[O] 227.224914548 CNP0268996 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0787:[C7H13O-2H]+ UHFFFAOYSA KLWPMNOQFSPVII 36.48956659214825 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0268996 0.9585531894786761
0.2549065273135182 InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16) 853.0;853.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C]C(=[N])[O] 227.224914548 CNP0001305 C14H29NO 60.045:[C2H3NO+2H]+H+;111.0787:[C6H11NO-2H]+ UHFFFAOYSA FEQGPEABBFYLNO 11.986817648684076 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0001305 0.5871019975005567
0.2549065273135182 InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16) 853.0;853.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C]C(=[N])[O] 227.224914548 CNP0308804 C14H29NO 60.045:[C2H3NO+2H]+H+;111.0787:[C6H11NO-2H]+ UHFFFAOYSA JIOJLCAPGHFHDI 11.986817648684076 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0308804 0.5873308289052828
0.249318246308474 InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) 448.0;1161.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C][C][C][O] 227.224914548 CNP0178369 C14H29NO 60.045:[C2H4NO+H]+H+;111.0787:[C7H13O-2H]+ UHFFFAOYSA QEALYLRSRQDCRA 11.724032281502478 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0178369 0.6351175216027822
1.0 InChI=1S/C13H21NO3/c1-14(2)9-13(17-5)10-6-7-11(15-3)12(8-10)16-4/h6-8,13H,9H2,1-5H3 1572.0;808.0;908.0;708.0;708.0;708.0 2 95.0487:[c][c]c([c])[C]O[C];107.0493:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];149.0596:[c]1[c]c([c]c([c]1)O[C])[C]O[C];150.0628:[c]1[c]c([c]c([c]1)O[C])[C]O[C];167.0696:[c]1[c]c([c]c(c1[O])O[C])[C]O[C] 239.152143532 CNP0382666 C13H21NO3 95.0487:[C6H7O]+;107.0493:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0596:[C9H9O2]+;150.0628:[C9H9O2]+H+;167.0696:[C9H10O3]+H+ UHFFFAOYSA JDECRXOMHIGGFQ 108.2217362408229 95.0487_20.0;107.0493_999.0;108.0524_79.1;149.0596_253.9;150.0628_28.3;167.0696_33.3 6 18 669 669_CNP0382666 1.0
0.9174807465894604 InChI=1S/C13H21NO3/c1-14(2)7-6-10-8-11(15-3)13(17-5)12(9-10)16-4/h8-9H,6-7H2,1-5H3 1572.0;1729.0;1629.0;708.0;708.0;348.0 2 95.0487:c([C])([c])[c][c]O[C];107.0493:[C][C]c([c])[c][c]O[C];108.0524:[C][C]c([c])[c][c]O[C];149.0596:c1([C])[c][c]c(c([c]1)O[C])O[C];150.0628:c1([C])[c][c]c(c([c]1)O[C])O[C];167.0696:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 239.152143532 CNP0207102 C13H21NO3 95.0487:[C6H7O]+;107.0493:[C7H9O-2H]+;108.0524:[C7H9O-H]+;149.0596:[C9H9O2]+;150.0628:[C9H9O2]+H+;167.0696:[C9H11O3]+ UHFFFAOYSA BTSKBPJWJZFTPQ 99.29135936343786 95.0487_20.0;107.0493_999.0;108.0524_79.1;149.0596_253.9;150.0628_28.3;167.0696_33.3 6 18 669 669_CNP0207102 0.9832136472224915
0.7184671092054321 InChI=1S/C13H21NO3/c1-8(7-15)14-9(2)12-10(16)5-13(3,4)6-11(12)17/h8,14-15H,5-7H2,1-4H3 696.0;1408.0;1244.0;1201.0;1248.0;753.0;653.0;1144.0 2 57.0695:[C]([C])([C])[C];95.0487:C([C][C]([C])[C])([C])=O;108.0524:[C]([C])[N]C([C])=[C][C]=O;121.0641:[C]([C])=[C]C([C][C]([C])[C])=O;147.0794:[C]([C])=C1[C][C]C([C])([C])[C]C1=O;149.0596:C1([C]C([C])([C])[C]C(C1=[C])=O)=O;150.0628:C1([C]C([C])([C])[C]C(C1=[C])=O)=O;167.0696:[C]([C][O])[N]C([C])=C([C]=O)C([C])=O 239.152143532 CNP0175787 C13H21NO3 57.0695:[C4H8]+H+;95.0487:[C6H8O-H]+;108.0524:[C6H8NO-2H]+;121.0641:[C8H11O-2H]+;147.0794:[C10H13O-2H]+;149.0596:[C9H10O2-H]+;150.0628:[C9H10O2]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA FTLHNIXLGIBNQX 77.75375799013678 57.0695_41.6;95.0487_20.0;108.0524_79.1;121.0641_33.3;147.0794_21.6;149.0596_253.9;150.0628_28.3;167.0696_33.3 8 18 669 669_CNP0175787 0.7897419908349016
0.490864711400848 InChI=1S/C16H18N2/c1-12(2)8-9-14(17)10-13-11-18(3)16-7-5-4-6-15(13)16/h4-11H,1,17H2,2-3H3/p+1 917.0;653.0;2037.0;1672.0;1225.0;917.0 2 77.0383:[C](=[C]C(=[C])[C])[C];91.0539:[C](=[C]C(=[C])[C])[C]=[C];107.0493:[c]([C]=C([C])[N+])[c]n[C];119.0487:c1([C]=[C][N+])[c]n([C])[c][c]1;163.1118:[C](=[C]C(=[C])[C])C(=[C][c][c]n[C])[N+];167.0696:[c]1[c][c]c2c([C]=[C][C])[c]n([C])c2[c]1 239.15427502809 CNP0426527 C16H19N2+ 77.0383:[C6H5]+;91.0539:[C7H7]+;107.0493:[C6H9N2-2H]+;119.0487:[C7H8N2-H]+;163.1118:[C10H15N2]+;167.0696:[C12H9N]+ UHFFFAOYSA XIYULISWVADXQP 53.12223132715023 77.0383_27.5;91.0539_23.7;107.0493_999.0;119.0487_19.6;163.1118_16.7;167.0696_33.3 6 18 669 669_CNP0426527 0.6880659486000327
0.4466985218468302 InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3 1144.0;1406.0;1256.0;1213.0 2 95.0487:[C]1([C])[C][C][C][C]O1;107.0493:[C]1[C][C]C([C][C][C]1)=O;108.0524:[C]1([C])[C]([C])[C][C][C]O1;150.0628:[C]1[C][C]2C([C][C]([C]1[C][O])[N]2)=O 239.152143532 CNP0172293 C13H21NO3 95.0487:[C6H8O-H]+;107.0493:[C7H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C8H10NO2-2H]+ UHFFFAOYSA JXWVFTVEPDABMO 48.34248961047312 95.0487_20.0;107.0493_999.0;108.0524_79.1;150.0628_28.3 4 18 669 669_CNP0172293 0.6722163647985316
0.279343850363291 InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-12(10-13(16)17)14-11(2)15/h5-8,12H,3-4,9-10H2,1-2H3,(H,14,15)(H,16,17) 612.0;853.0;665.0;1060.0 2 57.0695:[C]([C])[C][C];150.0628:[C]([C])=[C][C]=[C][C][C][C]C(=O)[O];163.1118:[C]([C])[C][C]=[C][C]=[C][C][C][C][C]=O;167.0696:[C]([C])=[C][C][C]([C]C(=O)[O])N=[C][O] 239.152143532 CNP0348328 C13H21NO3 57.0695:[C4H8]+H+;150.0628:[C9H12O2-2H]+;163.1118:[C11H15O]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA BSATYPPYQRYOBE 30.23107649451199 57.0695_41.6;150.0628_28.3;163.1118_16.7;167.0696_33.3 4 18 669 669_CNP0348328 0.5901902222265566
0.2775878186229823 InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;1506.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];150.0628:[C]([C])=C([C])C(=O)O[C]([C][C])[C];167.0696:[C]12[C][C]([C][C]([C]([C]1)O[C]=O)[N]2)[O] 239.152143532 CNP0171339 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA FSTVJNLNEVDORU 30.04103569068178 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0171339 0.5897367712108746
0.2775878186229823 InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;1506.0;853.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C]([C][C])[C];167.0696:[C]12[C][C]([C][C]([C]([C]1)O[C]=O)[N]2)[O] 239.152143532 CNP0176685 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA QZYYERCILYTPQO 30.04103569068178 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0176685 0.5896785293442244
0.2773915551906125 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3 348.0;1213.0;796.0;1101.0 2 57.0695:[C]([C])[C][C];108.0524:[C]1[C]=C([C][O])[C]([C])[N]1;150.0628:[C]1[C]=[C][C]2[C]([C][C]N12)O[C]=O;167.0696:[C]1[C][C]([C](C(=[C])[C][O])[N]1)O[C]=O 239.152143532 CNP0175245 C13H21NO3 57.0695:[C4H9]+;108.0524:[C6H8NO-2H]+;150.0628:[C8H9NO2-H]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA NSBSOFPYQQNEGC 30.01979572127014 57.0695_41.6;108.0524_79.1;150.0628_28.3;167.0696_33.3 4 18 669 669_CNP0175245 0.5879123004439253
0.2773915551906125 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,9,11,13,15H,4-8H2,1-2H3 348.0;1213.0;796.0;1101.0 2 57.0695:[C]([C])([C])[C];108.0524:[C]1[C]=C([C][O])[C]([C])[N]1;150.0628:[C]1[C]=[C][C]2[C]([C][C]N12)O[C]=O;167.0696:[C]1[C]=C([C][O])[C]([C]OC([C])=O)[N]1 239.152143532 CNP0325001 C13H21NO3 57.0695:[C4H9]+;108.0524:[C6H8NO-2H]+;150.0628:[C8H9NO2-H]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA SWCIESZPKCXJQZ 30.01979572127014 57.0695_41.6;108.0524_79.1;150.0628_28.3;167.0696_33.3 4 18 669 669_CNP0325001 0.5879123004439253
0.2615601470669842 InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-8-10-11-4-3-5-14(11)7-12(10)15/h6,10-12,15H,3-5,7-8H2,1-2H3 448.0;1291.0;1639.0;1213.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C][C][C][C];167.0696:[C]1([C]OC([C])=O)[C]([C])[N][C][C]1[O] 239.152143532 CNP0262345 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA BZRLPHQZAKGEOT 28.306493246994023 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0262345 0.5821589751600317
0.260442950575427 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3 448.0;1539.0;1596.0;1213.0;1465.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];150.0628:[C]([C])=C([C])C(=O)O[C]([C])[C][C];167.0696:[C]([C])C(=O)O[C]1[C][N][C][C]1[C][O] 239.152143532 CNP0171937 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA HQARVRYBUBTANR 28.18558830295554 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0171937 0.5804120358498399
0.260442950575427 InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-12-7-14-5-3-4-11(14)10(12)8-15/h6,10-12,15H,3-5,7-8H2,1-2H3 448.0;1539.0;1596.0;1213.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C]([C])[C][C];167.0696:[C]1([C][O])[C]([C])[N][C][C]1OC([C])=O 239.152143532 CNP0235073 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA UHKCBOUTGLEVSZ 28.18558830295554 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0235073 0.580531284128631
0.2600098481932602 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3 448.0;1539.0;1639.0;1201.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:[C]1[C][C]([C][N]1)OC([C]=[C][C])=O;167.0696:[C]1[C][C]([C]([C][C][O])[N]1)OC([C])=O 239.152143532 CNP0160492 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C8H10NO2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA LFJYQVVBWCZSNX 28.13871721118741 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0160492 0.581320920190372
0.2150354304546127 InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]12[C][C]([C][C]([C]([C]1)[O])[N]2)O[C]=O 239.152143532 CNP0129861 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA AABSYOQYJYBHOJ 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0129861 0.5629205553908202
0.2150354304546127 InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]1[C][C]2[C][C]([C][C]1[N]2=O)O[C]=O 239.152143532 CNP0170150 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA VNARLHBYSZUQEN 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0170150 0.5630286202103413
0.2150354304546127 InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];167.0696:[C]12[C][C]([C][C]([C]([C]1)[O])[N]2)O[C]=O 239.152143532 CNP0236955 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA UUQGYKIAWSKORN 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0236955 0.562816646427516
0.1923121756473364 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h7,10-11,13,15H,3-6,8H2,1-2H3 448.0;1291.0;1639.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];167.0696:[C]1[C][C]([C]([C][C]OC([C])=O)[N]1)[O] 239.152143532 CNP0203486 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA LBTHKJFPFBXYHC 20.81235754880485 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0203486 0.5513580358714185
0.1901140451125178 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3 448.0;1291.0;1639.0;1549.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]([C])=C([C])C(=O)O[C][C][C][C][O] 239.152143532 CNP0234053 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;167.0696:[C9H13O3-2H]+ UHFFFAOYSA FOWFFDPFIJUTGG 20.57447204584281 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0234053 0.5507607860975874
0.0434819726703637 InChI=1S/C13H21NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h10-11H,2-9H2,1H3 653.0;1268.0 2 57.0695:[C]([C][C])[C];95.0487:[C]([C])([C][C][C])[C]=O 239.152143532 CNP0247079 C13H21NO3 57.0695:[C4H8]+H+;95.0487:[C6H9O-2H]+ UHFFFAOYSA ZLNTZEKPGSFXGP 4.705694577562778 57.0695_41.6;95.0487_20.0 2 18 669 669_CNP0247079 0.5021148345595653
1.0 InChI=1S/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H2,12,13,14,15) 1877.0;1877.0;1013.0;2342.0;348.0;348.0;448.0;1001.0;1509.0;2034.0;1070.0;1366.0;961.0;1018.0 2 79.0547:[c][c]c([c])[C][C];91.0538:[c][c]c([c][c])[C][C];103.0551:[c]1[c]c([c][c][c]1)[C][C];105.0448:[c][c]c([c])[C]([C])[C][O];107.0494:[c]1[c][c][c][c]c1O[C];108.0521:[c]1[c][c][c][c]c1O[C];115.05:[C]1([C])C(=NC(=N1)[O])[O];119.0494:[c]1[c]c([c][c]c1O[C])[C];136.0757:[c]1[c]c([c][c]c1O[C])[C][N];137.0728:[c][c]c([c][c])[C]([C])C(=[N])[O];144.0478:[c]1[c]c([c][c][c]1)[C]([C])C(=[N])[O];147.0428:[c]1[c]c([c][c]c1O[C])[C][C][O];148.0765:[c]1[c]c([c][c]c1O[C])[C]([C])[N];193.0983:[c]1[c]c([c][c]c1O[C])C([C])(C(=[N])[O])[N] 220.084792244 CNP0154490 C11H12N2O3 79.0547:[C6H6]+H+;91.0538:[C7H7]+;103.0551:[C8H6]+H+;105.0448:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0521:[C7H7O]+H+;115.05:[C4H5N2O2+H]+H+;119.0494:[C8H7O]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C8H8NO+2H]+H+;144.0478:[C9H7NO-H]+;147.0428:[C9H8O2-H]+;148.0765:[C9H10NO]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA BVKMJNLLWFFTEI 203.30619630471165 79.0547_34.3;91.0538_40.4;103.0551_22.4;105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 14 15 167 167_CNP0154490 0.7557077184535012
0.9741985922991986 InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15) 1572.0;808.0;1013.0;2077.0;348.0;348.0;448.0;753.0;1061.0;1784.0;1070.0;1170.0;1061.0 2 79.0547:[c][c]c([c][c])[C];91.0538:[c]1[c]c([c][c][c]1)[C];103.0551:[c]1[c]c([c][c][c]1)[C][C];105.0448:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0521:[c]1[c]c([c][c]c1[O])[C];115.05:C=1([C]N=C([C]N1)[O])[O];119.0494:[c]1[c]c([c][c]c1[O])[C][C];136.0757:[c]1[c]c([c][c]c1[O])[C][C][N];137.0728:[c]([c])[C][C]1C(=N[C][C]=N1)[O];144.0478:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];148.0765:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];193.0983:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C])[O])[N] 220.084792244 CNP0194128 C11H12N2O3 79.0547:[C6H6]+H+;91.0538:[C7H5+H]+H+;103.0551:[C8H6]+H+;105.0448:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0521:[C7H7O]+H+;115.05:[C4H5N2O2+H]+H+;119.0494:[C8H8O-H]+;136.0757:[C8H8NO+H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H7NO-H]+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA QHLSAVHDWSYPEP 198.06061024575465 79.0547_34.3;91.0538_40.4;103.0551_22.4;105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;148.0765_25.2;193.0983_32.8 13 15 167 167_CNP0194128 1.0
0.705849363667647 InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1672.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c][c]c(c([c])[c]1)[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c][c]c([c]c1[n])[O];115.05:[c]1[c][c][c]c2[c][c]nc12;119.0494:c1([C][C][N])[c]nc([c])[c]1;136.0757:c1([C])[c]nc([c])c1c([c])[O];137.0728:c1([C][C][N])[c]n[c]c1[c][O];144.0478:[c]1[c][c]c(c([c][C][C][N])[c]1)[O];147.0428:c1([C][C]C(=O)[O])[c]nc([c])[c]1;148.0765:[c]1[c][c]c(c2c([C])[c]nc12)[O];193.0983:[c]([c][c])c1[c]c([C][C](C(=O)[O])[N])[c]n1 220.084792244 CNP0199786 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA QSHLMQDRPXXYEE 143.50354929137043 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0199786 0.6036717957125685
0.7050960130816445 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1784.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c]c([c][c]c1[c])[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c]c([c]c([c]1)[n])[O];115.05:[c]1[c][c][c]c2c1[c][c]n2;119.0494:c1([C][C][N])[c]n[c]c1[c];136.0757:c1([C])[c]nc([c][c][O])c1[c];137.0728:c1([C][C]([C]=O)[N])[c]n[c][c]1;144.0478:[c]1[c]c([c][c]c1[c][C][C][N])[O];147.0428:c1([C][C]C(=O)[O])[c]n[c]c1[c];148.0765:[c]1[c]c([c]c2c1c([C])[c]n2)[O];193.0983:[c]([c])c1c([C][C](C(=O)[O])[N])[c]nc1[c] 220.084792244 CNP0230530 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA NXANGIZFHQQBCC 143.35038844924634 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0230530 0.6043486436414917
0.7050960130816445 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1784.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c]c([c]c([c])[c]1)[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c]c([c][c]c1[n])[O];115.05:[c]1[c][c][c]c2[c][c]nc12;119.0494:c1([C][C][N])[c]nc([c])[c]1;136.0757:c1([C])[c]nc([c])c1[c][c][O];137.0728:c1([C][C]([C]=O)[N])[c]n[c][c]1;144.0478:[c]1[c]c([c]c([c][C][C][N])[c]1)[O];147.0428:c1([C][C]C(=O)[O])[c]nc([c])[c]1;148.0765:[c]1[c]c([c]c2c([C])[c]nc12)[O];193.0983:[c]([c])c1c([c])c([C][C](C(=O)[O])[N])[c]n1 220.084792244 CNP0403850 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA LDCYZAJDBXYCGN 143.35038844924634 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0403850 0.6093845546325913
0.6986658521492758 InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 1325.0;1225.0;1325.0;1225.0;1572.0;1325.0;1672.0;653.0;1529.0;1674.0;2067.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:[c]1[c][c]c([c][c]1)O[C];115.05:c([c][N])(C(=O)O[C])[n];119.0494:[c]([c][c])c1[c]c([c]n1)[N];136.0757:[c]1[c][c]c(c([c]1)[c][N])O[C];137.0728:c1([c])c([c]O[C])c([c]n1)[N];144.0478:[c]1[c][c]c(c2c1n[c][c]2)O[C];147.0428:[c]([c])c1[c][c]c(C(=O)O[C])n1;148.0765:[c]1[c][c]c(c([c]1)c([c])[N])O[C];193.0983:c1([c])c(c([c])O[C])c(c([C]O[C])n1)[N] 220.084792244 CNP0376144 C11H12N2O3 105.0448:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;115.05:[C4H6N2O2]+H+;119.0494:[C7H6N2]+H+;136.0757:[C8H8NO+H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C9H6NO]+;147.0428:[C8H5NO2]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA CDXFCVVUIBFQQB 142.0430968884593 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0376144 0.5889666666888504
0.5834408561015193 InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14) 2243.0;1324.0;1309.0;1639.0;1225.0;1113.0;1101.0;1213.0;1061.0 2 107.0494:[C]([C])c([c])[c][C][C][O];108.0521:[C]1([C])[c][c][C]C(=N1)[O];119.0494:[C]([C])(c1[c]n[c][c][c]1)[N];136.0757:c1([C])[c][c]n[c]c1[C]O[C];137.0728:[C]1([C])c([c][n])[c][C]C(=N1)[O];144.0478:[C]([C])c1[c]n[c]c(c1[C])[C]=O;147.0428:c1([c]n[c]c([c]1)C(=O)O[C])[C];148.0765:[C]([C])c1[c]n[c]c(c1[C])[C]=O;193.0983:[C]([C])(c1[c]n[c]c(c1[C])C(=O)O[C])[N] 220.084792244 CNP0191500 C11H12N2O3 107.0494:[C7H8O-H]+;108.0521:[C6H7NO-H]+;119.0494:[C7H6N2]+H+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H8N2O]+H+;144.0478:[C9H7NO-H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA KSMITTDZTTZFML 118.6171412227645 107.0494_999.0;108.0521_90.4;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0191500 0.5479455017300787
0.5305063157500869 InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16) 1101.0;796.0;1572.0;708.0;1266.0;1772.0;1672.0;653.0;448.0;1061.0 2 91.0538:[c]1[c][c]c([C])[c][c]1;103.0551:[C][C][C](C(=O)[O])[N];108.0521:c1([c])[C]([C])C(=N[c]1)[O];115.05:[c]1[c][c]c2[C][C]=Nc2[c]1;119.0494:[c]1[c][c]c([C][C][O])[c][c]1;136.0757:[c]([c])c1c([c])[C]([C])C(=N1)[O];137.0728:c1([c])[C]([C][C][N])C(=N[c]1)[O];144.0478:[C]([C][C](C(=O)[O])[N])C(=[N])[O];148.0765:[c]1[c][c]c2[C]([C])C(=Nc2[c]1)[O];193.0983:[c]1[c][c]c([C][C][C](C(=O)[O])[N])c([c]1)[N] 220.084792244 CNP0326185 C11H12N2O3 91.0538:[C7H5+H]+H+;103.0551:[C4H7NO2+H]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C8H6O]+H+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C5H8N2O3]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA SFJCKRJKEWLPTL 107.8552211707765 91.0538_40.4;103.0551_22.4;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;148.0765_25.2;193.0983_32.8 10 15 167 167_CNP0326185 0.5473824530247399
0.5192293149390351 InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3 2167.0;1967.0;1629.0;1373.0;1224.0;1025.0;1058.0;1373.0;653.0 2 105.0448:c1([c])[c][C]([C]N1[C])[N];107.0494:c1([c])[c][C]([C]N1[C])[N];108.0521:c1([c])[c][C]C(N1[C])=O;119.0494:[C]([C])Oc1[c][c][c][c][c]1;137.0728:c1([c])c([c])N([C])C([C]1[N])=O;144.0478:c12[c][c][c][c]c1N([C])C([C]2)=O;147.0428:[C]1[C]Oc2[c][c]c([c]c2O1)[N];148.0765:[C]([C])Oc1[c]c([c][c][c]1)[N][C];193.0983:[C]1[C]Oc2[c]c(c([c]c2O1)[N][C])[C][N] 220.084792244 CNP0261407 C11H12N2O3 105.0448:[C6H7N2-2H]+;107.0494:[C6H7N2]+;108.0521:[C6H4NO+H]+H+;119.0494:[C8H6O]+H+;137.0728:[C7H8N2O]+H+;144.0478:[C9H6NO]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H9NO]+H+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA BCZXIDNRJJHFJS 105.56253703015642 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0261407 0.538847739306891
0.4770719422956608 InChI=1S/C11H12N2O3/c1-13-6-12-8-5-10(16-3)9(15-2)4-7(8)11(13)14/h4-6H,1-3H3 1013.0;1213.0;1834.0;1967.0;1877.0;1113.0;653.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:c([c])([c][c])c(n[C])=O;119.0494:c1([c])c([c])n[c]n([C])[c]1;137.0728:c([c][c]O[C])([c])n[c]n[C];147.0428:[c]1[c]c(c([c]c1n[c])O[C])[O];193.0983:[c]1[c]c(c([c]c1n[c]n[C])O[C])O[C] 220.084792244 CNP0395684 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0521:[C6H5NO]+H+;119.0494:[C7H6N2]+H+;137.0728:[C7H8N2O]+H+;147.0428:[C8H6NO2-H]+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA OJZARWXFPRLPGP 96.9916819518317 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;147.0428_57.1;193.0983_32.8 7 15 167 167_CNP0395684 0.5103203524989184
0.4579478744742386 InChI=1S/C11H12N2O3/c1-12-9-5-3-2-4-8(9)10(15)13(6-7-14)11(12)16/h2-5,14H,6-7H2,1H3 1553.0;1015.0;610.0;1834.0;710.0;653.0;915.0;1170.0;610.0 2 91.0538:[c]1[c][c]c([c][c]1)[c];103.0551:[C]([C]nc([n])=O)[O];105.0448:[c]1[c][c]c([c][c]1)c=O;108.0521:[c]([c])c([c]c=O)n[C];115.05:[C]([C]nc(n[C])=O)[O];144.0478:[C]([C]n(c=O)c(n[C])=O)[O];147.0428:[c]1[c][c]c(c([c]1)nc=O)c=O;148.0765:[c]1[c][c]c([c][c]1)c(n[C][C])=O;193.0983:[c]1[c][c]c(c([c]1)n[C])c(n[C][C][O])=O 220.084792244 CNP0398652 C11H12N2O3 91.0538:[C7H4+2H]+H+;103.0551:[C3H5N2O2+H]+H+;105.0448:[C7H4O]+H+;108.0521:[C6H5NO]+H+;115.05:[C4H8N2O2-H]+;144.0478:[C5H8N2O3]+;147.0428:[C8H4NO2]+H+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA MTMVQZYXOQGNPS 93.103640465185 91.0538_40.4;103.0551_22.4;105.0448_34.7;108.0521_90.4;115.05_138.0;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0398652 0.4980429056685643
0.4573711653399604 InChI=1S/C11H12N2O3/c1-15-9-3-6-7(4-10(9)16-2)13-5-8(14)11(6)12/h3-5,14H,1-2H3,(H2,12,13) 1013.0;1213.0;1877.0;1784.0;1977.0;1113.0;1060.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:[c]([c][c]O[C])[c]c=[N];119.0494:c1([c])c([c])n[c][c]c1=[N];137.0728:c([c])(c([c][c]O[C])[n])c=[N];147.0428:c1([c]c(c([c][c]1)O[C])[O])c=[N];193.0983:c1([c]c(c([c]c1n[c])O[C])O[C])c=[N] 220.084792244 CNP0217877 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0521:[C6H5NO]+H+;119.0494:[C7H4N2+2H]+H+;137.0728:[C7H7N2O+H]+H+;147.0428:[C8H6NO2-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA RJWPEOMBEJSOSX 92.98639192472072 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;147.0428_57.1;193.0983_32.8 7 15 167 167_CNP0217877 0.5034578807689226
0.4193622335922487 InChI=1S/C11H12N2O3/c1-7(8(2)14)12-13-10-6-4-3-5-9(10)11(15)16/h3-6,13H,1-2H3,(H,15,16) 853.0;765.0;1061.0;1248.0;1672.0;1224.0;2067.0 2 79.0547:[c]1[c][c][c][c][c]1;105.0448:[c]1[c][c]c([c][c]1)[C]=O;107.0494:[c]1[c][c][c]c([c]1)[N][N];108.0521:[c]1[c][c]c([c][c]1)[C][O];119.0494:[c]([c][c])[c][c][N]N=[C][C];137.0728:[c]([c])[c][N]N=C([C])C([C])=O;193.0983:[c]([c])c(c([c])C(=O)[O])[N]N=C([C])[C][C] 220.084792244 CNP0183420 C11H12N2O3 79.0547:[C6H4+2H]+H+;105.0448:[C7H3O+H]+H+;107.0494:[C6H5N2+H]+H+;108.0521:[C7H5O+2H]+H+;119.0494:[C7H8N2-H]+;137.0728:[C7H9N2O]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA JECLOJBKLSSTCO 85.25894058548806 79.0547_34.3;105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;193.0983_32.8 7 15 167 167_CNP0183420 0.493382670678787
0.3190526963828504 InChI=1S/C11H12N2O3/c1-8(7-9(2)14)12-10-3-5-11(6-4-10)13(15)16/h3-7,12H,1-2H3 810.0;1012.0;1224.0;1224.0;1324.0;1931.0 2 79.0547:[c]1[c][c][c][c][c]1;108.0521:[c]1[c][c][c][c]c1N=O;136.0757:C([C])(=[C]C([C])=O)[N]c([c])[c];137.0728:C([C])(=[C]C([C])=O)[N]c([c])[c];148.0765:[c][c]c([c])[N]C([C])=[C]C([C])=O;193.0983:[c]([c][c][N]C([C])=[C]C([C])=O)c([c])N=O 220.084792244 CNP0067609 C11H12N2O3 79.0547:[C6H4+2H]+H+;108.0521:[C6H4NO+H]+H+;136.0757:[C8H10NO]+;137.0728:[C8H10NO]+H+;148.0765:[C9H11NO-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA SNSZBCLZEIPIBS 64.86539012235936 79.0547_34.3;108.0521_90.4;136.0757_233.1;137.0728_19.5;148.0765_25.2;193.0983_32.8 6 15 167 167_CNP0067609 0.4522627887675734
0.3190526963828504 InChI=1S/C11H12N2O3/c1-8(6-9(2)14)12-10-4-3-5-11(7-10)13(15)16/h3-7,12H,1-2H3 810.0;1012.0;1224.0;1224.0;1324.0;1931.0 2 79.0547:[c]1[c][c][c][c][c]1;108.0521:[c]1[c][c]c([c][c]1)N=O;136.0757:C([C])(=[C]C([C])=O)[N]c([c])[c];137.0728:C([C])(=[C]C([C])=O)[N]c([c])[c];148.0765:[c]([c])c([c])[N]C([C])=[C]C([C])=O;193.0983:C([C])(=[C]C([C])=O)[N]c([c])[c]c([c])N=O 220.084792244 CNP0194396 C11H12N2O3 79.0547:[C6H4+2H]+H+;108.0521:[C6H4NO+H]+H+;136.0757:[C8H10NO]+;137.0728:[C8H10NO]+H+;148.0765:[C9H11NO-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA RKODTPIHPRNNHD 64.86539012235936 79.0547_34.3;108.0521_90.4;136.0757_233.1;137.0728_19.5;148.0765_25.2;193.0983_32.8 6 15 167 167_CNP0194396 0.45166670197559383
1.0 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) 360.0;865.0;810.0;1201.0;405.0;305.0;405.0 2 61.0397:[N]=C([N])[O];67.0539:[C]([C])[C][C][C];83.0858:[C]1[C][C][C][C][C]1;100.112:[C]1[C][C][C][C]([C]1)[N];121.0655:[C]1[C][C][C][C]([C]1)[N][C]=[N];143.1185:[C]1[C][C][C][C]([C]1)[N]C(=[N])[O];207.1853:[C]1[C][C][C][C]([C]1)N=[C][N][C]2[C][C][C][C][C]2 224.188863388 CNP0081659 C13H24N2O 61.0397:[CH2N2O+2H]+H+;67.0539:[C5H9-2H]+;83.0858:[C6H11]+;100.112:[C6H12N+H]+H+;121.0655:[C7H11N2-2H]+;143.1185:[C7H13N2O+H]+H+;207.1853:[C13H22N2]+H+ UHFFFAOYSA ADFXKUOMJKEIND 246.73768007360647 61.0397_97.5;67.0539_164.1;83.0858_309.2;100.112_999.0;121.0655_130.8;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0081659 1.0
0.7211608909795243 InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3 843.0;1158.0;958.0;1549.0;1158.0;448.0;958.0 2 67.0539:[C]([C][C][C])[C];83.0858:[C]([C][C][C][C])[C];95.048:[C]([C][C])[C][C][C]=O;100.112:[C]1[C][C][C]([C])[N][C]1;111.0797:[C]([C][C])[C][C]C([C])=O;143.1185:[C]([C]C([C][C][N][C])=O)[N][C];207.1853:[C]1[C][C][C]([C][C][C][C]2[C][C][C]N2[C])[N][C]1 224.188863388 CNP0267801 C13H24N2O 67.0539:[C5H9-2H]+;83.0858:[C6H11]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;143.1185:[C7H12N2O+2H]+H+;207.1853:[C13H24N2-H]+ UHFFFAOYSA FONWOVFPQFNSTJ 177.93756520010285 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0267801 0.8464487378508023
0.720488391296279 InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2 843.0;1158.0;958.0;1549.0;1201.0;448.0;958.0 2 67.0539:[C]([C][C][C])[C];83.0858:[C]([C][C][C][C])[C];95.048:[C]([C])[C][C]C([C])=O;100.112:[C]1[C][C][C]([C])[N][C]1;111.0797:[C]([C][C][C][C][C]=O)[C];143.1185:[C]([C])[N][C][C]C([C][C][N])=O;207.1853:[C]1[C][C][C]([C][C][C][C]2[C][C][C][C][N]2)[N][C]1 224.188863388 CNP0269117 C13H24N2O 67.0539:[C5H9-2H]+;83.0858:[C6H11]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;143.1185:[C7H12N2O+2H]+H+;207.1853:[C13H24N2-H]+ UHFFFAOYSA JFMCQBGTUJUOAB 177.77163418840863 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0269117 0.8476083337112592
0.4882163824766449 InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3 843.0;1158.0;1158.0;448.0;958.0 2 67.0539:[C]([C][C])[C][C];95.048:[C]([C][C])[C][C][C]=O;100.112:[C]1[C][C]N([C])[C]1[C];111.0797:[C]([C][C])[C][C]C([C])=O;207.1853:[C]1[C][C]N([C])[C]1[C][C][C][C]2[C][C][C]N2[C] 224.188863388 CNP0306428 C13H24N2O 67.0539:[C5H9-2H]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;207.1853:[C13H24N2-H]+ UHFFFAOYSA ZEBIACKKLGVLFZ 120.4613775862159 67.0539_164.1;95.048_145.1;100.112_999.0;111.0797_116.6;207.1853_109.4 5 33 710 710_CNP0306428 0.7148088900690833
0.4764129418190577 InChI=1S/C13H24N2O/c1-5-13-8-14-6-12(4,10(13)16)7-15(9-13)11(14,2)3/h10,16H,5-9H2,1-4H3 360.0;1363.0;1449.0 2 111.0797:[C]([C])[C]([C])[C]([C][C])[O];143.1185:[C]([C])([C])[N][C]C([C])([C])[C][O];207.1853:[C]([C])C12[C]N3[C]C([C])([C]N([C]1)C3([C])[C])[C]2 224.188863388 CNP0112769 C13H24N2O 111.0797:[C7H12O-H]+;143.1185:[C8H15NO+H]+H+;207.1853:[C13H22N2]+H+ UHFFFAOYSA KPSBBBGVKLNVPT 117.54902402147636 111.0797_116.6;143.1185_666.0;207.1853_109.4 3 33 710 710_CNP0112769 0.6982462867430366
0.4721706928295774 InChI=1S/C13H24N2O/c1-10(16)7-12-8-11(9-15(12)3)13-5-4-6-14(13)2/h11-13H,4-9H2,1-3H3 843.0;1406.0;1306.0;1201.0;896.0;958.0 2 67.0539:[C]([C][C])[C][C];83.0858:[C]([C][C])[C][C][C];95.048:C([C])([C][C][C][C])=O;100.112:[C]1[C][C]([C])N([C])[C]1;111.0797:C([C])([C][C][C][C][C])=O;207.1853:[C]1[C][C]N([C])[C]1[C]2[C][C]([C][C][C])N([C])[C]2 224.188863388 CNP0139978 C13H24N2O 67.0539:[C5H8-H]+;83.0858:[C6H10]+H+;95.048:[C6H9O-2H]+;100.112:[C6H11N+2H]+H+;111.0797:[C7H11O]+;207.1853:[C13H24N2-H]+ UHFFFAOYSA SLROEDGDHUPKNL 116.5023013475174 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;207.1853_109.4 6 33 710 710_CNP0139978 0.6944582576883407
1.0 InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16) 808.0;1101.0;348.0;348.0;448.0;1061.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];100.076:[C]([C])N=C([C][C])[O];107.0492:[c]1[c]c([c][c]c1[O])[C];108.0521:[c]1[c]c([c][c]c1[O])[C];129.0655:[C]1([C])C(=N[C]C(=N1)[O])[O];136.0758:[c]1[c]c([c][c]c1[O])[C][C][N] 234.100442308 CNP0302742 C12H14N2O3 91.0543:[C7H5+H]+H+;100.076:[C5H8NO+H]+H+;107.0492:[C7H7O]+;108.0521:[C7H7O]+H+;129.0655:[C5H7N2O2+H]+H+;136.0758:[C8H8NO+H]+H+ UHFFFAOYSA MFUNIDMQFPXVGU 203.1586842354609 91.0543_556.6;100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0 6 8 207 207_CNP0302742 1.0
0.7637298759586976 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) 2168.0;1225.0;1325.0;708.0;1324.0;808.0 2 100.076:[c]([C][C]([C][O])[N])[c];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0521:[c]1[c]c([c][c][c]1)O[C];129.0655:[c]1[c][c][c]c2c([C])[c]nc12;136.0758:[c]1[c]c([c][c]c1n[c])O[C];155.0632:[c]1[c][c][c]c2c([C][C][N])[c]nc12 234.100442308 CNP0002348 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;129.0655:[C9H6N]+H+;136.0758:[C8H8NO+H]+H+;155.0632:[C10H8N2-H]+ UHFFFAOYSA KVNPSKDDJARYKK 155.15835671108076 100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0002348 0.39604255061640137
0.7450540605992078 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) 1244.0;1409.0;1309.0;1421.0;1001.0;1366.0 2 91.0543:[C]1[C]=[C][C]([C]1)[C][C];107.0492:[C]1[C]=[C][C]([C]1)[C][C][O];108.0521:[C]1[C]=[C][C]([C]1)[C][C][O];129.0655:[C](=[C])[C][C]([C]1[C]=[C][C][C]1)[C];136.0758:[C]1[C]=[C][C]([C]1)[C]([C])C(=[N])[O];155.0632:[C](=[C])[C][C]([C][O])C(=N[C]=O)[O] 234.100442308 CNP0367180 C12H14N2O3 91.0543:[C7H9-2H]+;107.0492:[C7H8O-H]+;108.0521:[C7H8O]+;129.0655:[C10H10-H]+;136.0758:[C8H10NO]+;155.0632:[C7H7NO3+H]+H+ UHFFFAOYSA XOVJAYNMQDTIJD 151.3642026356224 91.0543_556.6;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0367180 0.37686928541018716
0.719724309351853 InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16) 348.0;2142.0;1834.0;970.0;1934.0;2142.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];107.0492:[c]([c])c([c])[C][C][C][O];108.0521:[c]([c])[c][C][C]C(=[N])[O];129.0655:[c]1[c][c][c]c([c]1)[C][C][C]=[N];136.0758:[c]([c])c([c][c])[C][C]C(=[N])[O];155.0632:[c][C][C]C(=N[C]([C][O])[C][O])[O] 234.100442308 CNP0365616 C12H14N2O3 91.0543:[C7H7]+;107.0492:[C7H7O]+;108.0521:[C6H6NO]+;129.0655:[C9H7N]+;136.0758:[C8H8NO+H]+H+;155.0632:[C7H9NO3]+ UHFFFAOYSA WIJKWEYCUNYTGY 146.2182437001983 91.0543_556.6;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0365616 0.7355369463024352
0.6934964115877236 InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16) 2168.0;1225.0;1325.0;1225.0;1773.0;808.0 2 100.076:[C]([C][c][c][C][O])[N];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0521:[c]1[c]c([c][c][c]1)O[C];129.0655:[C]([C][c]c(C([O])=O)[n])[N];136.0758:[c]1[c]c([c]c([c])c1[n])O[C];155.0632:[c]1[c][c][c]c2c([C][C][N])[c]nc12 234.100442308 CNP0263852 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;129.0655:[C5H8N2O2]+H+;136.0758:[C8H7NO+2H]+H+;155.0632:[C10H8N2-H]+ UHFFFAOYSA FBEQOUNJJYSFJU 140.88981850017555 100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0263852 0.3697252438006917
0.6846552911049435 InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13) 753.0;305.0;405.0;1215.0;632.0 2 91.0543:[C]([C]S[C])[N];100.076:C([C])([C])([C])C(=[N])[O];102.0912:C([C])([C])([C])C(=[N])[O];107.0492:[C]([C][S])([C][O])[N];129.0655:C([C])([C])([C])[C]=N[C][S] 234.103813436 CNP0325814 C9H18N2O3S 91.0543:[C3H7NS+H]+H+;100.076:[C5H10NO]+;102.0912:[C5H10NO+H]+H+;107.0492:[C3H6NOS+2H]+H+;129.0655:[C6H11NS]+ UHFFFAOYSA AEYVVTSNUSEDPZ 139.09366809572677 91.0543_556.6;100.076_371.1;102.0912_199.8;107.0492_713.6;129.0655_356.8 5 8 207 207_CNP0325814 0.3590285393964166
0.6532543502141274 InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3 1553.0;1378.0;1877.0;710.0;1529.0;2549.0 2 91.0543:[c]1[c][c]c([c][c]1)[c];100.076:[C]([C])O[c]n[C][C];108.0521:[C]([C])O[c]n[c][c][c];129.0655:[C]([C])Oc([n])n[C][C][O];136.0758:[C]([C])O[c]n[c][c][c][c][c];155.0632:[C]([C])O[c]n([C][C][O])c([c])=O 234.100442308 CNP0063334 C12H14N2O3 91.0543:[C7H4+2H]+H+;100.076:[C5H8NO+H]+H+;108.0521:[C6H6NO]+;129.0655:[C5H10N2O2-H]+;136.0758:[C8H9NO]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA MRCPMNPLEUMJHZ 132.71429426059308 91.0543_556.6;100.076_371.1;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0063334 0.35077508862580464
0.5986967181526964 InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16) 653.0;1937.0;1213.0;1837.0;865.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];108.0521:[c]1[C][C]([C][O])[N][C][c]1;129.0655:[C]([C])(C(=N[C][C]=O)[O])[N];136.0758:[c]([c])c1[C][N][C]([C][c]1)[C][O];155.0632:[c]1[c][c]c2[C][C]([C]=[N])[N][C]c2[c]1 234.100442308 CNP0388942 C12H14N2O3 91.0543:[C7H6]+H+;108.0521:[C6H7NO-H]+;129.0655:[C5H6N2O2+2H]+H+;136.0758:[C8H9NO]+H+;155.0632:[C10H9N2-2H]+ UHFFFAOYSA NZWOEKJFEMNONQ 121.63043751599038 91.0543_556.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 5 8 207 207_CNP0388942 0.38890540911311977
0.5716841830754775 InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2 1170.0;765.0;1125.0;1731.0;1456.0;2052.0;2549.0 2 91.0543:[C]([C][N])([C][O])[O];100.076:[C]1[C][N][C][C][C]O1;102.0912:[C][C][N][C][C]([C])[O];107.0492:[c]1[c][c][c]c([c]1)o[c];108.0521:[c]1[c][c]c(c([c]1)o)[n];129.0655:[C]([C]N([C])c([n])o)O[C];155.0632:[C]1[C]N([C][C]([C]O1)[O])[c]o[c] 234.100442308 CNP0009362 C12H14N2O3 91.0543:[C3H6NO2+2H]+H+;100.076:[C5H8NO+H]+H+;102.0912:[C5H10NO+H]+H+;107.0492:[C7H4O+2H]+H+;108.0521:[C6H4NO+H]+H+;129.0655:[C5H8N2O2]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA GACKVCNFHNSPMB 116.14260643183836 91.0543_556.6;100.076_371.1;102.0912_199.8;107.0492_713.6;108.0521_81.3;129.0655_356.8;155.0632_104.2 7 8 207 207_CNP0009362 0.3353225489470381
0.5646481170464963 InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16) 1256.0;1101.0;1201.0;1509.0;2549.0 2 100.076:[C]([C][C][O])N=[C][C];107.0492:[c]1[c][c]c([c][c]1)[C][O];108.0521:[c]1[c][c]c([c][c]1)[C][O];136.0758:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];155.0632:[C]([C]C([c])([C][O])[O])N=C([C])[O] 234.100442308 CNP0433000 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H5O+H]+H+;108.0521:[C7H5O+2H]+H+;136.0758:[C8H7NO+2H]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA QBESIVWHFJCBKT 114.71316851519671 100.076_371.1;107.0492_713.6;108.0521_81.3;136.0758_999.0;155.0632_104.2 5 8 207 207_CNP0433000 0.35169812571404385
0.0 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 2 234.102095718 CNP0419716 C10H19O4P UHFFFAOYSA FFOWJDCTFSWUMJ 0.0 0 8 207 207_CNP0419716 0.21332789757788656
1.0 InChI=1S/C28H46O/c1-6-20(18(2)3)8-7-19(4)26-13-14-27-25-11-9-21-17-22(29)10-12-23(21)24(25)15-16-28(26,27)5/h7-9,18-20,22-27,29H,6,10-17H2,1-5H3 348.0;696.0;696.0;796.0;348.0;1156.0;796.0;696.0;796.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])[C][C]([C])[C];91.0548:[C]1[C][C][C]C(=[C])[C]1;95.0854:[C](=[C])[C]([C])[C]([C])[C];97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C][C])[C][C]([C])[C];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C] 398.354866092 CNP0345214 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA DGFDSMDLLKKPHX 7.730091118637793 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0345214 1.0
0.9902545239375016 InChI=1S/C28H46O/c1-6-20(19(2)3)8-7-9-21-11-13-25-24-12-10-22-18-23(29)14-16-28(22,5)26(24)15-17-27(21,25)4/h7-8,10,19-21,23-26,29H,6,9,11-18H2,1-5H3 348.0;696.0;696.0;796.0;348.0;1520.0;796.0;696.0;796.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])[C][C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C](=[C])[C]([C])[C]([C])[C];97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C])[C]([C])[C]([C])[C];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C] 398.354866092 CNP0173002 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA YZKUABFVXYXDOX 7.654757700680175 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0173002 0.9952873099090205
0.9705819233094288 InChI=1S/C28H46O/c1-6-28(3,4)19(2)8-7-9-20-10-13-25-23(20)16-17-26-24-15-12-22(29-5)18-21(24)11-14-27(25)26/h17,20-25,27H,2,6-16,18H2,1,3-5H3 696.0;696.0;348.0;796.0;896.0;1492.0;796.0;348.0;796.0;348.0 2 43.0542:[C][C][C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])C([C])([C])[C];85.1011:[C](=[C])C([C])([C])[C];91.0548:[C]=1[C][C][C]([C])[C][C]1;95.0854:C(=[C])([C])C([C])([C])[C];97.1:[C]([C])C([C])([C])[C]=[C];109.1004:[C]([C])C(=[C])C([C])([C])[C];111.1165:[C]([C])C([C])([C])C(=[C])[C] 398.354866092 CNP0256117 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;91.0548:[C7H8-H]+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA ONJGEKRCOJEESO 7.502686705284604 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0256117 0.9863871346348309
0.9692385465086154 InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h7,9-10,19-20,22-26,29H,6,8,11-18H2,1-5H3 696.0;348.0;348.0;796.0;612.0;1520.0;796.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C]([C]=[C])[C]([C])[C];85.1011:[C]([C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C])[C]([C])[C][C]=[C];109.1004:[C]([C]=[C][C][C])[C]([C])[C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0272634 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA HTIGFJGSNKKGKK 7.492302280207651 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0272634 0.9851244622506613
0.9605576698092718 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h7,9-10,19-20,22-26H,8,11-18H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;1520.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0141575 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA XFWIBUBZNCCNFB 7.425198312332066 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0141575 0.981057984362843
0.957143967768286 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0211064 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA INDVLXYUCBVVKW 7.398810084503365 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0211064 0.9792757996487944
0.9543849430990492 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3 448.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C](=[C])[C];57.0696:[C]([C])[C][C];71.085:C(=[C])([C])[C][C];81.0693:[C][C][C]([C])[C]=[C];85.1011:C(=[C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C][C]([C])C(=[C])[C];109.1004:[C]([C][C]([C])[C]=[C])[C][C];111.1165:[C]([C][C]([C])[C]=[C])[C][C] 398.354866092 CNP0292655 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA IBAFJAONJZIYIT 7.377482572411594 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0292655 0.9779415982063926
0.952761189539574 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h8,11,18-19,21-23,25-26,29H,7,9-10,12-17H2,1-6H3 348.0;696.0;348.0;796.0;348.0;1244.0;1056.0;712.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C][C][C])=[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]([C])=C([C])[C]=[C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C][C][C]([C])[C]([C])[C];109.1004:[C]([C][C]([C])[C][C])=[C][C];111.1165:[C]([C][C]([C])[C][C])=[C][C] 398.354866092 CNP0198507 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H14-H]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA YRYIFALNQLZUFQ 7.364930809442639 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0198507 0.976377617780009
0.9514000670160224 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0402333 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA YTFTXKBJICNYCV 7.354409208311955 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0402333 0.9764981801682106
0.950291222624994 InChI=1S/C28H46O/c1-18(6-7-20-17-26(20,2)3)23-10-11-24-22-9-8-19-16-21(29)12-14-27(19,4)25(22)13-15-28(23,24)5/h8,18,20-25,29H,6-7,9-17H2,1-5H3 696.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]1[C]C1([C])[C];81.0693:[C]([C])[C]1[C][C]1[C];85.1011:[C]1([C])[C]C1([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]1[C]C1([C])[C];109.1004:[C]([C][C])[C]1[C]C1([C])[C];111.1165:[C]([C][C])[C]1[C]C1([C])[C] 398.354866092 CNP0156981 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA RPIBVLMTWVBKKJ 7.345837740132914 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0156981 0.9759619682950782
0.948570105952262 InChI=1S/C28H46O/c1-7-18(2)19(3)16-20(4)24-10-11-25-23-9-8-21-17-22(29)12-14-27(21,5)26(23)13-15-28(24,25)6/h7-8,18-20,22-26,29H,1,9-17H2,2-6H3 696.0;448.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C](=[C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C](=[C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C])[C][C]([C])[C][C][C];111.1165:[C](=[C])[C][C]([C])[C][C][C] 398.354866092 CNP0196892 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA BKKZEVRYIWEPSO 7.332533351426891 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0196892 0.9751296755023007
0.948570105952262 InChI=1S/C28H46O/c1-7-17(2)18(3)14-19(4)23-10-11-25-24-9-8-21-16-22(29)12-13-28(21,6)26(24)15-20(5)27(23)25/h7-8,17-20,22-27,29H,1,9-16H2,2-6H3 696.0;448.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C](=[C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C](=[C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]([C][C])[C][C]1;97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C])[C][C]([C])[C][C][C];111.1165:[C](=[C])[C][C]([C])[C][C][C] 398.354866092 CNP0206065 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA AJCUWDKHNSBHGJ 7.332533351426891 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0206065 0.9751296755023007
0.946966857822728 InChI=1S/C28H46O/c1-17(2)23-15-19(23)14-18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3 348.0;696.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C])[C]1[C][C]1[C];85.1011:[C]([C])([C])[C]1[C][C]1;91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])([C][C]1[C][C]1)[C];97.1:[C]([C])([C])[C]1[C][C]1[C];109.1004:[C]([C])[C]1[C][C]1[C][C][C];111.1165:[C]([C])[C]1[C][C]1[C][C][C] 398.354866092 CNP0309558 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA VFBHKCYCPIZUPO 7.320140097299808 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0309558 0.974354381250385
0.946894534548638 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1492.0;972.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C][C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]([C][C])[C]=[C][C]=[C];95.0854:[C]1[C][C]([C])[C][C][C]1;97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0150048 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H8-H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ILYCWAKSDCYMBB 7.319581031801093 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0150048 0.9702651618426346
0.9456089695376448 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0264359 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA CRJHBQFJDHZHGO 7.309643497127183 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0264359 0.9736977374266528
0.9453856201135192 InChI=1S/C28H46O/c1-19(2)7-8-21-9-12-27(16-21)13-14-28(18-27)15-20(3)22-17-25(4,5)23(22)10-11-26(6)24(28)29-26/h19,21-24H,3,7-18H2,1-2,4-6H3 348.0;348.0;348.0;796.0;696.0;1244.0;796.0;696.0;696.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C][C][C]([C])[C];81.0693:[C]1[C]C([C])([C])[C]1;85.1011:[C]([C][C]([C])[C])[C];91.0548:[C](=[C])[C]1[C][C]([C])[C]1;95.0854:[C]1[C]C([C])([C])[C]1[C];97.1:[C]1[C]C([C])([C])[C]1[C];109.1004:[C](=[C])[C]1[C]C([C])([C])[C]1;111.1165:[C][C][C]1[C][C]C1([C])[C] 398.354866092 CNP0229202 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H12]+H+;111.1165:[C8H14]+H+ UHFFFAOYSA XFKHIRZYWNPFRI 7.307916985727397 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0229202 0.9751970347294824
0.9410155352749148 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0215345 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA OILXMJHPFNGGTO 7.274135831728808 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0215345 0.9714764573173278
0.9382863503721144 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8,12-13,19-20,22,25-27,29H,7,9-11,14-18H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;908.0;808.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C]C([C])=[C][C][C]1;95.0854:[C]1[C]C([C])=[C][C][C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0257496 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H9+H]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA BUNBVCKYYMRTNS 7.25303898375055 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0257496 0.963691876001075
0.9331824787701392 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,16,18,20,22-26,29H,8-15,17H2,1-6H3 348.0;348.0;896.0;796.0;612.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])=[C][C][C];81.0693:[C]([C])[C]C([C])=[C];85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:C([C])([C])=[C][C]([C])[C];97.1:[C]([C])([C])[C]C([C])=[C];109.1004:[C]([C])[C]C([C])=[C][C][C];111.1165:[C]([C])[C]C([C])=[C][C][C] 398.354866092 CNP0296806 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA VWOZANDHAVNMEW 7.213585591209453 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0296806 0.967688569733858
0.9312906463448216 InChI=1S/C28H46O/c1-18(2)7-8-19(3)20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 348.0;348.0;348.0;796.0;896.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C][C][C]([C])[C];81.0693:[C]([C][C][C])[C]=[C];85.1011:[C]([C][C][C])[C]=[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:C(=[C])([C])[C]([C])[C][C];97.1:[C]([C][C]([C])[C])[C]=[C];109.1004:[C]([C][C][C])C(=[C])[C][C];111.1165:[C]([C][C][C])C(=[C])[C][C] 398.354866092 CNP0131867 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA AQZKOFZGLJSRLJ 7.198961554180556 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0131867 0.966773722694328
0.9295948941706002 InChI=1S/C28H46O/c1-17(2)14-19-15-23(19)18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3 348.0;348.0;696.0;796.0;696.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C])[C][C]1[C][C]1;85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])([C]1[C][C]1[C])[C];97.1:[C]([C])([C])[C][C]1[C][C]1;109.1004:[C]([C])[C][C]1[C][C]1[C][C];111.1165:[C]([C])[C][C]1[C][C]1[C][C] 398.354866092 CNP0186089 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA MEMPEKZNYBWOLL 7.185853235359195 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0186089 0.9659536955948861
0.927258492567918 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-19,22-26,29H,4,7-8,10-17H2,1-3,5-6H3 348.0;696.0;348.0;796.0;348.0;1520.0;1044.0;1144.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C][C][C])[C]=[C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])C(=[C])[C][C][C];97.1:[C]([C])C(=[C])[C][C][C];109.1004:[C]([C][C]([C])[C][C])[C]=[C];111.1165:[C]([C][C]([C])[C][C])[C]=[C] 398.354866092 CNP0125519 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA GFCBDAAFZPWBSM 7.167792638080731 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0125519 0.9659151758783797
0.9181979581704356 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-19,21-23,25-26,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1244.0;1056.0;348.0;960.0;1060.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C](=[C])C([C])=[C][C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0271871 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA HSCILFNIWDDIGQ 7.09775388160464 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0271871 0.9601613267319425
0.911802421250393 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3 348.0;696.0;348.0;1044.0;348.0;1072.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C]C(=[C])[C][C][C]1;95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0213230 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA DIPPFEXMRDPFBK 7.048315798460099 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0213230 0.952218602255571
0.9098560190976897 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h13,18-20,22-23,26,29H,7-12,14-17H2,1-6H3 348.0;348.0;348.0;1144.0;348.0;1244.0;1144.0;796.0;1056.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]=1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];91.0548:[C]=1[C][C]C([C])([C])[C]1;95.0854:[C]=1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0194763 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H7+H]+H+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H9+H]+H+;97.1:[C7H14-H]+;109.1004:[C8H12]+H+;111.1165:[C8H15]+ UHFFFAOYSA OUCINTVMAVITJZ 7.0332699324661885 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0194763 0.9532193159433248
0.9088888994878428 InChI=1S/C28H46O/c1-18(2)19(3)6-7-20(4)23-8-9-24-22-11-14-27-16-21(29)10-15-28(27,17-27)25(22)12-13-26(23,24)5/h12,18-24,29H,6-11,13-17H2,1-5H3 348.0;696.0;348.0;1044.0;348.0;1156.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C]2[C][C]12;95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0359973 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA QTDQCYQUOZSSJT 7.025794009759451 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0359973 0.9557976800409438
0.9016785326911564 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3 348.0;696.0;348.0;1144.0;348.0;1244.0;1056.0;1044.0;1056.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]=1[C][C]C([C])([C])[C]1;95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0298970 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H7+H]+H+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H12]+H+;111.1165:[C8H16-H]+ UHFFFAOYSA ZWTGNSZOWCZDDE 6.970057217422264 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0298970 0.9492648699101048
0.9011306060214068 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h11-12,18-22,24,26,29H,7-10,13-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1408.0;1044.0;1044.0;1056.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C][C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1=[C][C]C([C])([C])[C]1;95.0854:[C]([C])[C]([C])[C][C]=[C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0308017 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H12]+H+;111.1165:[C8H16-H]+ UHFFFAOYSA NYUMNLVAZKZCMG 6.965821694338768 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0308017 0.9498722624529511
0.8991434234253443 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0279801 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA ZKQRGSXITBHHPC 6.950460591801834 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0279801 0.9483365024054515
0.8991434234253443 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22,24-25,29H,7-8,10-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0313512 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA OZOGHPJPLIDDPR 6.950460591801834 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0313512 0.9492559123243116
0.8987302214499958 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1539.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C]=[C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0296331 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA QQIOPZFVTIHASB 6.947266502881989 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0296331 0.9408968985094965
0.8962623342071501 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3 348.0;348.0;696.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C][C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])([C])[C][C]([C])[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C])[C][C]([C])[C][C][C] 398.354866092 CNP0307079 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA LATVVKIIEPSSHS 6.928189509624268 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0307079 0.9469432733294436
0.8920291423257861 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,23-26H,7-8,10-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1903.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0059682 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA ATIPVUGMJZAJPC 6.895466550658647 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0059682 0.9375096869261219
0.8895799501919495 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7,9,18-20,22-24,26,29H,8,10-17H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0285705 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA WHZWKTIGZKBCTQ 6.876534072297039 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0285705 0.9486713305429748
0.8895799501919495 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h7,9,11,19-24,29H,8,10,12-18H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0305726 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OIQNVPOUBYNZBG 6.876534072297039 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0305726 0.9481737142699679
0.8869749432678319 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,14,16,18-20,22-26,29H,7-8,10-13,15,17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1244.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])[C]([C])[C][C][C];97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0434081 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H13-2H]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA SNAVULZVUJJIQZ 6.856397131408928 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0434081 0.943831346357534
0.8868945442186934 InChI=1S/C28H46O/c1-23(2)13-8-14-24(3)15-9-16-25(4)17-10-18-26(5)19-11-20-27(6)21-12-22-28(7)29/h13,15,17,19,21H,8-12,14,16,18,20,22H2,1-7H3 612.0;448.0;448.0;796.0;448.0;796.0;696.0;696.0;612.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])C([C])=[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C])C([C])=[C][C][C];97.1:[C]([C])C([C])=[C][C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0390501 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H12]+H+;111.1165:[C8H14]+H+ UHFFFAOYSA BAWIJQDONYVQRF 6.855775639433235 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0390501 0.931005497854976
0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24,26,29H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0142342 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA GKASLTRZJRYZOB 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0142342 0.9462845581463122
0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-21,23-26H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0151383 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA DJUDYELITFUXCI 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0151383 0.9349221123515097
0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0237247 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA BTCAEOLDEYPGGE 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0237247 0.9470205420459389
0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0278230 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA SLQKYSPHBZMASJ 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0278230 0.9475377919268607
0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,14,19-24,26,29H,7,9-13,15-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0196477 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OCLLTKLANREWLG 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0196477 0.9460666675123004
0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0285721 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA MUPKQZRBZSOULX 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0285721 0.9467261630268149
0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0291023 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA FOUJWBXBKVVHCJ 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0291023 0.9472434129077368
0.8851358328748545 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7-8,18-20,22-24,26,29H,9-17H2,1-6H3 348.0;612.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C](=[C])[C]([C])[C];81.0693:[C]=[C][C][C]([C])[C];85.1011:[C](=[C][C])[C]([C])[C];95.0854:[C](=[C][C][C][C])[C][C];97.1:[C](=[C][C][C][C])[C][C];109.1004:[C](=[C][C][C]([C])[C])[C][C];111.1165:[C](=[C][C][C][C])[C]([C])[C] 398.354866092 CNP0190066 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA KPHCRDIAVLAAJD 6.842180640493979 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0190066 0.9470395065860346
0.8834072234817267 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,19-22,24-26,29H,1,7-9,11-17H2,2-6H3 448.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C](=[C])[C];57.0696:[C]([C])[C][C];71.085:C(=[C])([C])[C][C];81.0693:[C][C][C]([C])[C]=[C];85.1011:C(=[C])([C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C][C]([C])C(=[C])[C];109.1004:[C]([C][C]([C])[C]=[C])[C][C];111.1165:[C]([C][C]([C])[C]=[C])[C][C] 398.354866092 CNP0215364 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ALAYAXMTAIVXMW 6.828818332376567 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0215364 0.9456863406035368
0.8804223473987002 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,20-22,24-26,29H,7-9,11-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0152026 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ZAEJJMRTVZVYKA 6.8057449682769295 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0152026 0.9442429225653551
0.8804223473987002 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h20-22,24-25,29H,7-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0191663 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA PFFCNGMAMOCDHQ 6.8057449682769295 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0191663 0.9447601724462769
0.8798499064461016 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-23,25-26,29H,7,9-17H2,1-6H3 612.0;448.0;448.0;1244.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0213215 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H11-2H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA VUCKOSSMMLWAEH 6.801319947553303 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0213215 0.9432301192689456
0.8798499064461016 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h8,20-23,29H,7,9-18H2,1-6H3 612.0;448.0;448.0;1244.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0331199 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H11-2H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA XYTLYKGXLMKYMV 6.801319947553303 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0331199 0.9444833530494939
0.8746312499203225 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,18,20-22,24-25,29H,8-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0144398 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA FYOCNAYQEWRJCR 6.760979257092156 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0144398 0.9419597297047192
0.8746312499203225 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,10,18,20-22,24-26,29H,8-9,11-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0153371 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA KAQGTARNAVQLMK 6.760979257092156 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0153371 0.9414424798237974
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h7-9,18-21,23-26,29H,10-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0018595 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA QTAHQDPEQZUDIA 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0018595 0.9388003248410964
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-21,23-26H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0104138 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA NFXOUCCTSGUSAN 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0104138 0.9273603920400997
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0124109 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA NBGSQCOKVDHDGJ 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0124109 0.939221199714472
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-26,29H,11-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0155303 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA IPIXCZHMKYKJNA 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0155303 0.9384852158148456
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24,26,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0224185 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ODJPLGNAFXMITB 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0224185 0.9372299913358393
0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0230123 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA QOXPZVASXWSKKU 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0230123 0.9387235834414654
0.8648559323518591 InChI=1S/C28H46O/c1-7-20(18(2)3)16-19(4)24-10-11-25-23-9-8-21-17-22(29)12-14-27(21,5)26(23)13-15-28(24,25)6/h13,16,18-19,21-25,29H,7-12,14-15,17H2,1-6H3 348.0;896.0;896.0;796.0;612.0;796.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C]=[C];71.085:[C]([C])([C])[C]=[C];81.0693:[C]([C])([C])C([C])=[C];85.1011:[C]([C])[C][C]([C])[C];95.0854:[C]([C])([C])[C]=[C][C][C];97.1:[C]([C])C(=[C])[C]([C])[C];109.1004:[C]([C])([C])C([C])=[C][C][C];111.1165:[C]([C])([C])C([C])=[C][C][C] 398.354866092 CNP0307583 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA CJFQSLSRNMTYSK 6.685415161574314 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0307583 0.9355682981107124
0.8622047591528168 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h8,16,18,20-22,24-26,29H,7,9-15,17H2,1-6H3 348.0;348.0;896.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])=[C][C][C];81.0693:[C]([C])[C]C([C])=[C];85.1011:[C]([C])([C])[C][C][C];95.0854:C([C])([C])=[C][C]([C])[C];97.1:[C]([C])([C])[C]C([C])=[C];109.1004:[C]([C])[C]C([C])=[C][C][C];111.1165:[C]([C])[C]C([C])=[C][C][C] 398.354866092 CNP0431034 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA LEDMGUFEYDEBCW 6.664921351174426 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0431034 0.9349356958579955
0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0001734 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA SDZUXFFGOQZLPK 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0001734 0.9156996734636258
0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-19,21-22,24-26,29H,4,7-10,12-17H2,1-3,5-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0147369 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA DQZXJJBRXCUVKA 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0147369 0.9208905970144962
0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0297172 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OWKGVPXWOHLTSL 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0297172 0.9154649617920902
0.8415893025797262 InChI=1S/C28H46O/c1-18(2)7-8-19(3)20-9-10-21-22-11-12-23-25(4,5)24(29)13-14-28(23)17-27(22,28)16-15-26(20,21)6/h7-8,18-24,29H,9-17H2,1-6H3 348.0;612.0;448.0;796.0;896.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]=[C][C]([C])[C];81.0693:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0854:[C](=[C][C][C])[C]([C])[C];97.1:[C](=[C][C]([C])[C])[C][C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];111.1165:[C](=[C][C]([C])[C])[C]([C])[C] 398.354866092 CNP0278457 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ZOCLWXBYNBXQGG 6.505561993412115 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0278457 0.9266718253494439
0.8281657038080219 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0142544 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA FFLCKIGPXUHXHP 6.401796351766807 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0142544 0.908777770018513
0.7688672280953219 InChI=1S/C28H46O/c1-24(2)13-14-25(3)15-16-27(5)21(22(25)18-24)7-8-23-26(4)11-10-20(29)17-19(26)9-12-28(23,27)6/h9,20-23,29H,7-8,10-18H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1520.0;1392.0;1392.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C][C]=C([C])[C]([C])[C];97.1:[C][C]C([C])([C])[C][C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0222208 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA GCXCWZBNBFJFGR 5.943413731311306 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0222208 0.8886054798717024
0.7401479289708125 InChI=1S/C28H46O/c1-19(2)21-11-13-24-25(21,4)14-16-27(6)23-12-10-20(3)22(9-8-18-29)26(23,5)15-17-28(24,27)7/h18-19,21-24H,3,8-17H2,1-2,4-7H3 348.0;696.0;696.0;1044.0;696.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]([C])[C]C(=[C])[C][C];97.1:[C]([C])[C]C(=[C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]1[C][C]([C][C])[C]([C])[C]1 398.354866092 CNP0244203 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA BYHNDWHKOIUCBE 5.721410932215433 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0244203 0.8651370830304353
0.7332951838275203 InChI=1S/C28H46O/c1-18(29)19-11-15-25(4)17-28(7)20(23(19)25)9-10-22-26(5)14-8-13-24(2,3)21(26)12-16-27(22,28)6/h19-23H,8-17H2,1-7H3 696.0;696.0;696.0;1044.0;696.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C][C]1[C];85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C][C]C1([C])[C];97.1:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]1[C][C][C]([C])[C][C]1[C] 398.354866092 CNP0096180 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA RJUGDIOOWAFMDB 5.668438587844983 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0096180 0.8611157638738797
0.7200194716167095 InChI=1S/C28H46O/c1-24(2)13-14-25(3)15-16-27(5)21(22(25)18-24)7-8-23-26(4)11-10-20(29)17-19(26)9-12-28(23,27)6/h7,19-20,22-23,29H,8-18H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1056.0;1256.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0234257 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H10+2H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA HQKWMSDJSATXNZ 5.565816122790602 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0234257 0.8674462764825602
0.7200194716167095 InChI=1S/C28H46O/c1-18-9-12-25(3)15-16-27(5)22(24(25)19(18)2)7-8-23-26(4)13-11-21(29)17-20(26)10-14-28(23,27)6/h7,18-21,23-24,29H,8-17H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1056.0;1256.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=[C][C][C][C];85.1011:[C][C][C]([C])[C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]1[C][C][C]([C])[C][C]1[C] 398.354866092 CNP0402242 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H10+2H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA SJMCNAVDHDBMLL 5.565816122790602 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0402242 0.8674462764825602
0.7025153033495549 InChI=1S/C28H46O/c1-24(2)21-12-16-28(6)22(26(21,4)15-13-23(24)29)11-10-20-19-9-7-8-14-25(19,3)17-18-27(20,28)5/h21-23,29H,7-18H2,1-6H3 696.0;696.0;1256.0;1156.0;1256.0;960.0;1060.0;960.0;1060.0 2 43.0542:[C]([C])[C];57.0696:[C]([C][C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]1[C][C][C][C]([C])[C]1;97.1:[C]1[C][C][C][C]([C])[C]1;109.1004:[C]1[C][C][C]C([C])([C]1)[C];111.1165:[C]1[C][C][C]C([C])([C]1)[C] 398.354866092 CNP0080728 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA YLFPQTLTGKZLQX 5.430507307129529 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0080728 0.8589816596886312
0.6958668119709707 InChI=1S/C28H46O/c1-18-24(29)10-9-20-19-7-8-22-23-17-25(2,3)13-14-26(23,4)15-16-28(22,6)21(19)11-12-27(18,20)5/h18-23H,7-17H2,1-6H3 696.0;696.0;696.0;1492.0;696.0;1392.0;1392.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C][C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];95.0854:[C]1[C][C][C][C]([C])[C]1;97.1:[C][C]C([C])([C])[C][C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0129575 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA LFNIRNRKMDEKKF 5.379113862971595 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0129575 0.8432030436521034
0.6836961919067442 InChI=1S/C28H46O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19-24,29H,1,7-17H2,2-6H3 448.0;1256.0;1492.0;796.0;1492.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C](=[C])[C];57.0696:[C][C][C][C];71.085:[C][C][C]([C])[C];81.0693:[C][C][C]C(=[C])[C];85.1011:[C]([C])[C]([C])[C][C];95.0854:[C]1[C][C][C]C1([C])[C];97.1:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]C1([C])[C][C];111.1165:[C]1[C][C][C]C1([C])[C][C] 398.354866092 CNP0137679 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H6+2H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA BTRKZQSISNXUHC 5.285033860904804 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0137679 0.8534823061651962
0.6610773754836636 InChI=1S/C28H46O/c1-17-11-14-27(5)15-12-19-20-8-10-23-26(3,4)24(29)13-16-28(23,6)22(20)9-7-21(19)25(27)18(17)2/h17,19-25,29H,2,7-16H2,1,3-6H3 696.0;696.0;1256.0;796.0;1256.0;1392.0;1392.0;1144.0;1392.0 2 43.0542:[C]([C])[C];57.0696:[C][C][C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C][C][C]([C])[C]=[C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]([C])C(=[C])[C][C][C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C]C(=[C])[C][C]1[C];111.1165:[C]([C][C][C])[C]([C])[C][C] 398.354866092 CNP0324719 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H11+H]+H+;111.1165:[C8H15]+ UHFFFAOYSA QMCCQMFQNJDAHG 5.1101883489586495 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0324719 0.8410000539170216
1.0 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 796.0;348.0;972.0;808.0;348.0;348.0;348.0;1172.0;448.0;972.0;348.0;348.0;972.0;612.0;808.0;808.0;448.0 2 83.0485:[C](=[C])[C]([C][C])[O];95.0496:[C](=[C])[C]([C][C]=[C])[O];95.0864:[C]([C])[C]=[C][C][C]=[C];99.0418:[C](=[C])[C]OC([C])=O;105.0706:[C](=[C])[C][C][C]=[C][C][C];107.085:[C](=[C])[C][C][C]=[C][C][C];123.0805:[C](=[C])[C]([C][C]=[C][C][C])[O];127.0772:[C](=[C])[C]([C][C])OC([C])=O;133.101:[C](=[C])[C][C][C]=[C][C][C]=[C][C];135.08:[C](=[C])[C]([C][C]=[C][C][C]=[C])[O];138.0671:[C](=[C])[C]([C][C]=[C])OC([C])=O;151.0744:[C](=[C])[C][C]=[C][C][C]OC([C])=O;153.089:[C](=[C])[C]([C][C]=[C][C])OC([C])=O;179.1072:[C](=[C])[C]([C][C]=[C][C][C]=[C])OC([C])=O;183.1495:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O;193.123:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])OC([C])=O;194.127:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])OC([C])=O 208.14632988 CNP0306646 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GIYINLRNLNHSBA 907.3825114846522 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0306646 0.902430811988953
0.9715078106159222 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 348.0;696.0;448.0;1584.0;1572.0;1224.0;1324.0;348.0;796.0;696.0;896.0;1224.0;348.0;348.0;1684.0;1224.0;348.0;696.0;796.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[C]([C])[C]([c][c])[O];95.0496:[c]([c])c([c][c])[C][O];95.0864:[C]([C])[C]([C])c([c])[c];99.0418:[C]([C])([C]([c][c])[O])[O];103.0533:[c]1[c]c([c][c][c]1)[C][C];105.0706:[c]1[c]c([c][c][c]1)[C][C];107.085:[c]1[c]c([c][c][c]1)[C][C];123.0805:[c]([c])c([c][c])[C]([C][C])[O];127.0772:[c]([c])c([c])[C]([C]([C])[O])[O];133.101:[C]([C])[C]([C])c1[c][c][c][c][c]1;135.08:[c]1[c]c([c][c]c1[C][O])[C][C];138.0671:[c]1[c][c][c][c]c1[C]([C][O])[O];151.0744:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];153.089:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];179.1072:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C][C];183.1495:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O];193.123:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C]([C])[C];194.127:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C]([C])[C] 208.14632988 CNP0407109 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H6O]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H8O2-H]+;103.0533:[C8H8-H]+;105.0706:[C8H8]+H+;107.085:[C8H8+2H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 881.5291971236313 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 19 49 723 723_CNP0407109 0.8440379997122879
0.9473815610375796 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 348.0;448.0;696.0;1144.0;1639.0;1144.0;348.0;696.0;1156.0;348.0;348.0;1044.0;1144.0;1520.0;808.0;348.0 2 83.0485:C([C])(=[C][C])[C]=O;95.0496:[C]([C])=[C]C([C]=[C])=O;95.0864:C([C])(=[C][C])[C][C]=[C];99.0418:C(=[C])([C]=O)[C]([C])[O];107.085:[C]([C])[C][C][C][C][C]=[C];123.0805:[C]([C])=C([C])C([C])([C]=[C])[O];127.0772:[C]([C])[C][C](C(=[C])[C]=O)[O];133.101:[C]([C])[C][C][C][C]([C][C])[C]=[C];135.08:C1([C])=C([C])[C]([C])C(=[C])C1=O;138.0671:C1([C])=C([C])[C](C(=[C])C1=O)[O];151.0744:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];153.089:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];179.1072:[C]([C])[C]C1(C([C])=C([C])C(C1=[C])=O)[O];183.1495:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O];193.123:[C]([C])[C][C]C1(C([C])=C([C])C(C1=[C])=O)[O];194.127:[C]([C])[C][C]C1(C([C])=C([C])C(C1=[C])=O)[O] 208.14632988 CNP0428810 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H8+2H]+H+;99.0418:[C5H5O2+H]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 859.6374601885293 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0428810 1.0
0.9466084077262086 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 348.0;1772.0;448.0;1572.0;896.0;1324.0;1224.0;348.0;1772.0;1224.0;1572.0;348.0;348.0;896.0;1324.0;1584.0;696.0;348.0 2 77.0389:[C]([C])[c][c][c][c];83.0485:[c]([C])[c][C]O[C];95.0496:[c]1[c][c]c([c][c]1)[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:[c]([C]O[C])c([c])[O];105.0706:[C]([C])[C][C][c][c][c][c];107.085:[C]([C])[C][C][c][c][c][c];123.0805:[C]([C])c1[c][c][c]c([c]1)[O];127.0772:[c][c][c]c([c][C]O[C])[O];133.101:[C]([C])[C][C][C][c][c][c][c][c];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[c]1[c][c]c(c([C]O[C])[c]1)[O];151.0744:[c]1[c][c]c(c([C]O[C])c1[C])[O];153.089:[c]1[c][c]c(c([C]O[C])c1[C])[O];179.1072:[C]([C])[C]c1[c][c][c]c(c1[C]O[C])[O];183.1495:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O];193.123:[C]([C])[C][C]c1[c][c][c]c(c1[C]O[C])[O];194.127:[C]([C])[C][C]c1[c][c][c]c(c1[C]O[C])[O] 208.14632988 CNP0233198 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H8O+2H]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 858.9359143950949 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 18 49 723 723_CNP0233198 0.8385556155256664
0.9333773440156676 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 1160.0;808.0;696.0;960.0;796.0;908.0;960.0;908.0;708.0;448.0;808.0;348.0;348.0;348.0;696.0;808.0;712.0;896.0 2 77.0389:[C](=[C])[C]=[C][C][C];83.0485:[C]=[C][C]=[C][C][O];95.0496:[C](=[C])[C][C]([C]=[C])[O];95.0864:[C](=[C][C]=[C])[C][C][C];103.0533:[C](=[C])[C]=[C][C][C][C]=[C];105.0706:[C](=[C])[C]=[C][C][C][C]=[C];107.085:[C](=[C])[C]=[C][C][C][C]=[C];123.0805:[C](=[C])[C]=[C][C][C]([C]=[C])[O];127.0772:[C](=[C][C]=[C][C][O])[C][C][O];133.101:[C](=[C])[C]=[C][C][C][C]=[C][C]=[C];135.08:[C](=[C])[C]=[C][C][C]([C]=[C][C])[O];138.0671:[C](=[C][C]=[C][C]([C])[O])[C][C][O];151.0744:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];153.089:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];179.1072:[C]([C])=[C][C][C]([C]=[C][C]=[C][C][C][O])[O];183.1495:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O];193.123:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C][O])[O];194.127:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C][O])[O] 208.14632988 CNP0308010 C13H20O2 77.0389:[C6H6-H]+;83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;103.0533:[C8H9-2H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H11+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H12O2-2H]+;151.0744:[C9H13O2-2H]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QPSDEVHCBILQEK 846.9302785758108 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 18 49 723 723_CNP0308010 0.8318406678715087
0.9237547768993056 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 348.0;448.0;1224.0;1572.0;1324.0;1224.0;348.0;1784.0;1324.0;1584.0;348.0;348.0;1572.0;1324.0;1684.0;808.0;348.0 2 83.0485:[c]([C])c([c])O[C];95.0496:[C]([C])c([c][c][O])[c];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([C])([c][O])[c]O[C];105.0706:[C]([C])[C][C][C][c][c][c];107.085:[C]([C])[C][C][C][c][c][c];123.0805:[C]([C])[C][C]c([c][c][O])[c];127.0772:c([C])(c([c])[O])c([c])O[C];133.101:[C]([C])[C][C][C][c][c][c][c][C];135.08:[C]([C])c1[c]c(c([C])[c][c]1)[O];138.0671:c1([C])c([c][c][c]c1O[C])[O];151.0744:c1([C])c([c]c([C])[c]c1O[C])[O];153.089:c1([C])c([c]c([C])[c]c1O[C])[O];179.1072:[C]([C])[C]c1[c]c(c([C])c([c]1)O[C])[O];183.1495:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C];193.123:[C]([C])[C][C]c1[c]c(c([C])c([c]1)O[C])[O];194.127:[C]([C])[C][C]c1[c]c(c([C])c([c]1)O[C])[O] 208.14632988 CNP0343619 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 838.1989294588366 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0343619 0.8562400082340889
0.9199314082854482 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 796.0;1160.0;696.0;612.0;696.0;348.0;796.0;448.0;696.0;348.0;348.0;808.0;348.0;808.0;696.0 2 77.0389:[C](=[C])[C]([C])[C]=[C];95.0864:[C](=[C])[C]([C])C(=[C])[C];99.0418:C([C])(=[C])[C]O[C]=O;105.0706:[C](=[C])[C]([C]=[C][C])[C]=[C];107.085:[C](=[C])[C]([C]=[C][C])[C]=[C];123.0805:C(=[C])([C])[C][C]=C([C])[C][O];127.0772:[C]([C])C(=O)O[C]C([C])=[C];135.08:[C](=[C])[C]([C]=C([C])[C][O])[C]=[C];138.0671:[C](=[C])[C][C]=C([C])[C]O[C]=O;151.0744:[C](=[C])[C][C]=C([C])[C]OC([C])=O;153.089:[C](=[C])[C][C]=C([C])[C]OC([C])=O;179.1072:[C](=[C])[C]([C]=C([C])[C]O[C]=O)C(=[C])[C];183.1495:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C];193.123:[C](=[C])[C]([C]=C([C])[C]OC([C])=O)C(=[C])[C];194.127:[C](=[C])[C]([C]=C([C])[C]OC([C])=O)C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 77.0389:[C6H7-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H12O-H]+;127.0772:[C7H11O2]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA UYACSVLHQPEITQ 834.729671643663 77.0389_199.8;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0300645 0.8566636948821313
0.9119535725530358 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 348.0;696.0;448.0;1224.0;1224.0;1584.0;348.0;1224.0;1684.0;348.0;348.0;1572.0;1672.0;1684.0;796.0;348.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c][c]c([c])[C][O];95.0496:[c][c]c([c][c])[C][O];95.0864:[C]([C])[C][C][C][C][c];107.085:[C]([C])[C][C][C][C][c][c];123.0805:[C]([C])[C][C](c([c])[c][c])[O];127.0772:[c]([c][c][C][O])[c][C]([C])[O];133.101:[C]([C])[C][C][C][C]c([c])[c][c];135.08:[C]([C])[C](c1[c][c][c][c][c]1)[O];138.0671:[c]1[c]c([c][c]c1[C][O])[C][O];151.0744:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];153.089:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];179.1072:[C]([C])[C][C](c1[c][c]c([c][c]1)[C][O])[O];183.1495:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O];193.123:[C]([C])[C][C][C](c1[c][c]c([c][c]1)[C][O])[O];194.127:[C]([C])[C][C][C](c1[c][c]c([c][c]1)[C][O])[O] 208.14632988 CNP0403107 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 827.4907230205746 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0403107 0.8363231740390982
0.9049956415264137 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 972.0;348.0;808.0;972.0;348.0;348.0;348.0;796.0;696.0;348.0;348.0;808.0;612.0;796.0;972.0;448.0 2 83.0485:[C]([C])=[C][C][C]=O;95.0496:[C]([C])[C]=[C][C][C]=O;95.0864:[C]([C])[C]=[C][C][C]=[C];99.0418:[C](=[C])[C]C(=O)O[C];105.0706:[C](=[C])[C][C]=[C][C][C]=[C];107.085:[C](=[C])[C][C]=[C][C][C]=[C];123.0805:[C]([C])=[C][C][C]=[C][C][C]=O;127.0772:[C]([C])[C]=[C][C]C(=O)O[C];133.101:[C]([C])=[C][C][C]=[C][C][C]=[C][C];135.08:[C]([C])[C]=[C][C][C]=[C][C][C]=O;138.0671:[C](=[C])[C][C]=[C][C]C(=O)O[C];151.0744:[C]([C])[C]=[C][C][C]=[C][C]C(=O)[O];153.089:[C]([C])=[C][C][C]=[C][C]C(=O)O[C];179.1072:[C](=[C])[C][C]=[C][C][C]=[C][C]C(=O)O[C];193.123:[C]([C])=[C][C][C]=[C][C][C]=[C][C]C(=O)O[C];194.127:[C]([C])=[C][C][C]=[C][C][C]=[C][C]C(=O)O[C] 208.14632988 CNP0017601 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GWMOXKKOTKUURW 821.1772180909012 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 16 49 723 723_CNP0017601 0.8378486883952789
0.9011054615212984 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 348.0;348.0;448.0;1572.0;1572.0;1572.0;348.0;708.0;908.0;1224.0;348.0;348.0;448.0;1572.0;808.0;1572.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c]([c])[c][C][C][O];95.0496:[c]([c])c([c])[C][C][O];99.0418:[c]([c])[C][C]([C][O])[O];103.0533:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];123.0805:[c]1[c][c][c]c([c]1)[C][C][O];127.0772:[C]([C])[C]([C]([C][c][c])[O])[O];135.08:[c]1[c][c][c]c([c]1)[C][C][C][O];138.0671:[c]([c])c([c][c])[C][C]([C][O])[O];151.0744:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];153.089:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];179.1072:[c]1[c][c][c]c([c]1)[C][C]([C]([C][C])[O])[O];183.1495:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O];193.123:[c]1[c][c][c]c([c]1)[C][C]([C]([C]([C])[C])[O])[O];194.127:[c]1[c][c][c]c([c]1)[C][C]([C]([C]([C])[C])[O])[O] 208.14632988 CNP0139946 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;99.0418:[C5H7O2]+;103.0533:[C8H6]+H+;105.0706:[C8H6+2H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 817.6473367877323 77.0389_199.8;83.0485_327.3;95.0496_344.5;99.0418_137.8;103.0533_137.8;105.0706_158.5;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0139946 0.8243428861765183
0.8974529567229969 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 348.0;448.0;1572.0;1572.0;1572.0;1224.0;348.0;1772.0;1672.0;348.0;348.0;1572.0;1772.0;1684.0;808.0;348.0 2 83.0485:[C]([C])[c][c][c][O];95.0496:[C]([C])[c][c]c([c])[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([c])([c][c]O[C])[O];107.085:[C]([C])[C][C][C]c([c])[c];123.0805:[C]([C])[C][C][c][c]c([c])[O];127.0772:[c]([C])[c]c([c][c][O])O[C];133.101:[C]([C])[C][C][C][C][c][c][c][c];135.08:[C]([C])[C]c1[c]c([c][c][c]1)[O];138.0671:c1([C])[c]c([c]c([c]1)O[C])[O];151.0744:[C]([C])c1[c]c([c]c([c]1)O[C])[O];153.089:[C]([C])c1[c]c([c]c([c]1)O[C])[O];179.1072:[C]([C])[C][C]c1[c]c([c]c([c]1)O[C])[O];183.1495:[C]([C])[C][C][C][c][c]c([c][c][O])O[C];193.123:[C]([C])[C][C][C]c1[c]c([c]c([c]1)O[C])[O];194.127:[C]([C])[C][C][C]c1[c]c([c]c([c]1)O[C])[O] 208.14632988 CNP0218693 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H8O2+2H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 814.3331178106398 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0218693 0.8475899398798028
0.8964982923579689 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 348.0;448.0;1572.0;1572.0;1572.0;1324.0;348.0;1772.0;1672.0;348.0;348.0;1572.0;1772.0;1784.0;808.0;348.0 2 83.0485:[C]([C])[c][c][c][O];95.0496:[C]([C])[c][c]c([c])[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([c])([c]c([c])[O])[O];107.085:[C]([C])[C][C][C]c([c])[c];123.0805:[C]([C])[C][C][c][c]c([c])[O];127.0772:[C]([C])[c][c]c([c][c][O])[O];133.101:[C]([C])[C][C][C][C][C][c][c][c];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[C]([C])c1[c]c([c]c([c]1)[O])[O];151.0744:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];153.089:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];179.1072:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])[O];183.1495:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O];193.123:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O];194.127:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 208.14632988 CNP0275449 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H5O2+H]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H8O2+2H]+H+;133.101:[C10H15-2H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QENPJKGENOZEEJ 813.4668720614758 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0275449 0.8511727390959173
0.8934716698218629 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 808.0;1256.0;808.0;708.0;1056.0;1156.0;808.0;348.0;1060.0;808.0;348.0;348.0;808.0;896.0;808.0;448.0 2 77.0389:C([C])(=[C])[C]=[C][C];83.0485:[C]([C])([C][C])[C]=O;95.0496:C([C])(=[C])C(=[C][C])[O];95.0864:[C]([C])=C([C])[C]=[C][C];99.0418:[C]([C])([C]([C])[O])[C]=O;107.085:[C]([C])[C]=C([C])[C]=[C][C];123.0805:[C]([C])[C]=C([C])C(=[C][C])[O];127.0772:C=1([C])C([C][C]([C])O[C]1)=O;135.08:[C]([C])[C]=C([C])[C]=C([C])[C]=O;138.0671:[C]1([C])[C]([C])O[C]=C([C])C1=O;151.0744:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];153.089:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];179.1072:C([C])(=[C])C1=C([C])C([C]([C])[C]([C])O1)=O;183.1495:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O;193.123:[C]([C])=C([C])C1=C([C])C([C]([C])[C]([C])O1)=O;194.127:[C]([C])=C([C])C1=C([C])C([C]([C])[C]([C])O1)=O 208.14632988 CNP0316997 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;99.0418:[C5H8O2-H]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H8O2+2H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 810.7205677033479 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0316997 0.8563494067818015
0.8932979504559782 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 708.0;348.0;908.0;1584.0;1584.0;1784.0;1684.0;348.0;360.0;460.0;1224.0;348.0;348.0;460.0;1572.0;708.0;1684.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c]([c])[c][C][C][O];95.0496:[c]([c])c([c])[C][C][O];95.0864:[c]([c])c([c][c])[C][C];99.0418:[C]([C][c])O[C]([C])[O];105.0706:[c]1[c][c][c]c([c]1)[C][C];107.085:[c]1[c][c][c]c([c]1)[C][C];123.0805:[c]1[c][c][c]c([c]1)[C][C][O];127.0772:[C]([C][c][c])O[C]([C])O[C];135.08:[c]1[c][c][c]c([c]1)[C][C]O[C];138.0671:[c]([c])c([c])[C][C]O[C]([C])[O];151.0744:[c]1[c][c][c]c([c]1)[C][C]O[C][O];153.089:[c]1[c][c][c]c([c]1)[C][C]O[C][O];179.1072:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C];183.1495:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c];193.123:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C][C];194.127:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C][C] 208.14632988 CNP0053733 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H8+2H]+H+;99.0418:[C5H8O2-H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H11O2]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 810.5629377888379 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0053733 0.7887084772419142
0.8883702907147374 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 796.0;1244.0;696.0;796.0;1044.0;1144.0;696.0;1156.0;696.0;1056.0;348.0;348.0;696.0;696.0;1244.0;960.0;1044.0 2 77.0389:[C](=[C])[C]([C])[C]=[C];83.0485:C([C])([C])([C])[C]=O;95.0496:[C]([C]=[C])[C]([C])[C]=O;95.0864:[C][C]=[C][C]([C])[C]=[C];105.0706:[C](=[C])[C]([C])[C]=[C][C][C];107.085:[C](=[C])[C]([C])[C]=[C][C][C];123.0805:[C]1[C]=[C][C]([C])C([C]1[C])=O;127.0772:[C](=[C][C]([C])[O])[C]([C])[C]=O;133.101:[C]([C]=[C][C]([C])[C]=[C])[C]([C])[C];135.08:[C]1[C]=[C]C([C])([C])C([C]1[C])=O;138.0671:[C](=[C])C([C])([C]=[C][C][O])[C]=O;151.0744:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;153.089:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;179.1072:[C]1[C]=[C]C([C])([C]=[C][C][O])C([C]1[C])=O;183.1495:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O;193.123:[C]1[C]=[C]C([C])([C]=[C][C][O])C(C1([C])[C])=O;194.127:[C]1[C]=[C]C([C])([C]=[C][C][O])C(C1([C])[C])=O 208.14632988 CNP0114795 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H15-2H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 806.091665517089 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0114795 0.900125296591776
0.8880421044934914 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 796.0;696.0;1056.0;1256.0;708.0;796.0;348.0;1244.0;1060.0;796.0;348.0;348.0;1420.0;696.0;808.0;696.0 2 83.0485:C([C])(=[C])[C]([C])[O];95.0496:[C][C]=C([C])[C]([C])[O];95.0864:[C]1[C]=C([C])[C][C][C]1;99.0418:[C]([C])C(=O)O[C][C];105.0706:[C]([C]=[C][C])[C]([C])[C]=[C];107.085:[C]([C]=[C][C])[C]C(=[C])[C];123.0805:C(=[C])([C])[C][C][C]([C][C])[O];127.0772:[C]([C])C(=O)O[C]C([C])=[C];135.08:[C]1[C]=C([C])[C]([C][C]1[C]=[C])[O];138.0671:[C]1[C]=C([C])[C]([C][C]1)O[C]=O;151.0744:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;153.089:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;179.1072:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])O[C]=O;183.1495:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C];193.123:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])OC([C])=O;194.127:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])OC([C])=O 208.14632988 CNP0145869 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H8O2-H]+;105.0706:[C8H11-2H]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 805.7938750794202 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0145869 0.9044517096456712
0.8880370604523122 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 348.0;720.0;448.0;1324.0;460.0;1672.0;348.0;1224.0;348.0;348.0;1572.0;1672.0;808.0;348.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c][c]c([c][c])[O];95.0496:[c]1[c]c([c][c][c]1)[O];99.0418:[c]([c][c][O])[c]O[C];123.0805:[C]([C])[C][C]Oc([c])[c][c];127.0772:[C]([C])[C]O[c][c][c][c][O];135.08:[C]([C])[C]Oc1[c][c][c][c][c]1;138.0671:[c]1[c]c([c][c]c1O[C][C])[O];151.0744:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];153.089:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];179.1072:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)[O];183.1495:[C]([C])[C][C][C][C][C]O[c][c][c][c][O];193.123:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[O];194.127:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[O] 208.14632988 CNP0305639 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;99.0418:[C5H5O2+H]+H+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 805.789298204667 77.0389_199.8;83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0305639 0.7871083273885402
0.8819857192647407 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 796.0;696.0;1144.0;1308.0;1308.0;1404.0;696.0;1420.0;696.0;1044.0;348.0;348.0;1044.0;696.0;808.0;1056.0;1044.0 2 83.0485:[C]1[C]=[C][C]([C])O1;95.0496:[C]1[C]=[C]C([C])([C])O1;95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]([C])([C]([C]=[C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]([C]=[C])C([C])([C])[C]=[C];123.0805:[C]1[C]=C([C]([C])[C])[C]([C])O1;127.0772:[C]([C])([C]1[C]=[C][C]([C])O1)[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C]([C][C])O1;138.0671:[C](=[C])C1([C])[C]=[C][C]([C][O])O1;151.0744:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;153.089:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;179.1072:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)[C]1[C];183.1495:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O];193.123:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)C1([C])[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)C1([C])[C] 208.14632988 CNP0273065 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 800.2984170400379 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0273065 0.8691283722191316
0.8769957834429287 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;448.0;1224.0;1572.0;1572.0;348.0;1324.0;1684.0;348.0;348.0;1572.0;1572.0;808.0;348.0 2 83.0485:c([C])([c])[c][c][O];95.0496:[c]([C])[c]c([c][C])[O];99.0418:[C]([C])c([c][O])[c][O];107.085:[C]([C])[C][C][C][C][c][c];123.0805:[C]([C])[C][c]c([c][c][C])[O];127.0772:[C]([C])[C][C]c([c][O])[c][O];135.08:[C]([C])c1[c][c]c([C])[c]c1[O];138.0671:c1([C])[c]c(c([C])c([c]1)[O])[O];151.0744:[C]([C])c1c([c]c([C])[c]c1[O])[O];153.089:[C]([C])c1c([c]c([C])[c]c1[O])[O];179.1072:[C]([C])[C][C]c1c([c]c([C])[c]c1[O])[O];183.1495:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O];193.123:[C]([C])[C][C][C]c1c([c]c([C])[c]c1[O])[O];194.127:[C]([C])[C][C][C]c1c([c]c([C])[c]c1[O])[O] 208.14632988 CNP0155444 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XPKLONXIXRADCG 795.7706365418949 83.0485_327.3;95.0496_344.5;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0155444 0.8389885508512778
0.8763738830971985 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 796.0;696.0;1392.0;1592.0;1308.0;1392.0;696.0;1408.0;696.0;1044.0;348.0;348.0;1392.0;696.0;796.0;1056.0;1044.0 2 83.0485:[C](=[C][C][O])[C][C];95.0496:[C](=[C])[C]([C])[C]([C])[O];95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]=[C][C]([C]([C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]([C]=[C])C([C])([C])[C]=[C];123.0805:[C][C]=[C][C]([C])[C]=[C][C][O];127.0772:[C]1=[C][C](C([C])([C]1[C])[O])[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C]C1([C])[O];138.0671:[C](=[C])[C]1[C]=[C][C](C1([C])[O])[O];151.0744:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];153.089:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];179.1072:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1;183.1495:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C];193.123:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1[C] 208.14632988 CNP0040895 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 795.206335044293 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0040895 0.8745437904743054
0.8749492727448576 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 796.0;696.0;1404.0;1492.0;1308.0;1404.0;696.0;1420.0;696.0;1320.0;348.0;348.0;1320.0;696.0;808.0;1056.0;1044.0 2 83.0485:[C]([C])[C]([C]=[C])[O];95.0496:[C]([C])O[C]([C])[C]=[C];95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]([C])([C]([C]=[C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]1[C]=[C][C]([C])[C][C]1[C];123.0805:[C]1[C]=[C]C([C])([C][C]1[C])[O];127.0772:[C]1([C])[C]([C]=[C][C]([C])O1)[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C][C]([C])O1;138.0671:[C](=[C])C1([C])[C]=[C][C]([C]O1)[O];151.0744:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];153.089:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];179.1072:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])[C]1[C];183.1495:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O];193.123:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])C1([C])[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])C1([C])[C] 208.14632988 CNP0129625 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 793.9136685248989 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0129625 0.8681936773312522
0.8652012602992256 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 796.0;696.0;1044.0;1144.0;1044.0;1144.0;696.0;1903.0;1060.0;1244.0;348.0;348.0;796.0;1144.0;1539.0;1044.0;696.0 2 83.0485:C([C])([C]([C])[O])=[C];95.0496:[C](=[C])C([C]=[C][C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];99.0418:C([C])([C][O])=[C][C]=O;105.0706:[C]([C])=[C][C][C][C]([C])[C];107.085:[C]([C])C([C])([C])[C]=[C][C];123.0805:[C]1[C][C]([C]=[C]C1([C])[C])[O];127.0772:[C][C][C](C([C])=[C][C]=O)[O];133.101:[C]([C])=[C][C]C(=[C][C])[C]([C])[C];135.08:[C](=[C])C(C(=[C][C])[C]([C])[C])=O;138.0671:[C]([C])=[C]C([C]=C([C])[C][O])=O;151.0744:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;153.089:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;179.1072:[C](=[C])C(C1=[C][C]([C][C]C1([C])[C])[O])=O;183.1495:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O;193.123:[C](=[C])C(C1=C([C])[C]([C][C]C1([C])[C])[O])=O;194.127:[C](=[C])C(C1=C([C])[C]([C][C]C1([C])[C])[O])=O 208.14632988 CNP0312260 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;99.0418:[C5H5O2+H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NOORESDHJXLGAO 785.0684925099977 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0312260 0.9907371218480496
0.8602018973872275 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 796.0;696.0;1144.0;1144.0;1592.0;1492.0;696.0;1539.0;1144.0;1439.0;348.0;348.0;696.0;1144.0;1156.0;796.0;1044.0 2 83.0485:[C][C]C([C]=[C])=O;95.0496:[C]1[C]C([C]=[C][C]1)=O;95.0864:[C]([C][C][C])[C]([C])[C];99.0418:[C]([C]=[C][C]([C])[O])=O;105.0706:[C]1[C][C][C]=[C]C1([C])[C];107.085:[C]1[C][C][C]=[C]C1([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;127.0772:[C][C]C([C]=[C][C]([C])[O])=O;133.101:[C]1[C][C]([C])[C]([C])C(=[C])[C]1[C];135.08:[C]([C])C1([C])[C][C]C([C]=[C]1)=O;138.0671:[C]1[C]C([C]=C([C]1)[C]([C])[O])=O;151.0744:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;153.089:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;179.1072:[C]1[C][C]C([C])(C2=[C]C([C][C][C]12)=O)[O];183.1495:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O];193.123:[C]1[C][C]C([C])(C2=[C]C([C][C]C12[C])=O)[O];194.127:[C]1[C][C]C([C])(C2=[C]C([C][C]C12[C])=O)[O] 208.14632988 CNP0207098 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;99.0418:[C5H5O2+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 780.5321580350857 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0207098 0.9833432972011708
0.8593786556129855 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 796.0;696.0;1156.0;696.0;1044.0;796.0;1144.0;696.0;1044.0;348.0;348.0;1056.0;1044.0;1144.0;1056.0;1144.0 2 95.0496:[C]([C][C][C])[C][C]=O;95.0864:[C]1[C]C(=[C])[C][C][C]1;99.0418:[C]([C][C])[C]C(=O)[O];105.0706:[C]1[C]C(=[C])[C][C]([C]1)[C];107.085:[C]1[C]C(=[C])[C][C][C]1[C];123.0805:[C]1[C][C]([C])[C][C][C]1[C]=O;127.0772:[C]([C][C][C])[C]([C])C(=O)[O];133.101:[C]1[C][C]([C])[C][C]([C][C]=[C])[C]1;135.08:[C]1[C]C(=[C])[C][C]([C]1)[C][C]=O;138.0671:C(=[C])([C])[C][C][C]([C])C(=O)[O];151.0744:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];153.089:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];179.1072:[C]1[C][C]([C])[C][C]([C][C]=[C])[C]1C(=O)[O];183.1495:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O];193.123:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2C(=O)[O];194.127:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2C(=O)[O] 208.14632988 CNP0351150 C13H20O2 95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 779.7851628464149 95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0351150 0.8841609374872321
0.8555313747408408 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1784.0;448.0;1572.0;1572.0;1684.0;1572.0;348.0;1772.0;348.0;348.0;1572.0;1224.0;808.0;796.0 2 77.0389:[C]([C])[C][c][c][c];83.0485:[C]([C])[C][c][c][O];95.0496:[C]([C])c([c])[c][c][O];95.0864:[C]([C])[C][C][c][c][c];99.0418:[C]([C])c([c][O])[c][O];123.0805:[C]([C])[C][c][c]c([c][C])[O];127.0772:[C]([C])[C][C]c([c][O])[c][O];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[C]([C])c1[c]c([c]c([c]1)[O])[O];151.0744:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];153.089:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];179.1072:[C]([C])[C]c1[c]c(c([C][C])c([c]1)[O])[O];183.1495:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O];193.123:[C]([C])[C]c1[c]c(c([C][C][C])c([c]1)[O])[O];194.127:[C]([C])[C]c1[c]c(c([C][C][C])c([c]1)[O])[O] 208.14632988 CNP0108782 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 776.2942074662614 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0108782 0.8166686790943326
0.8538716509820846 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 796.0;1044.0;696.0;1044.0;1144.0;1044.0;696.0;1156.0;1044.0;1060.0;1144.0;348.0;348.0;696.0;1044.0;1044.0;1044.0 2 77.0389:C(#[C])[C]=C([C])[C];83.0485:C([C])([C][C][O])=[C];95.0496:C(#C[C]([C])[O])[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];103.0533:C(#C[C][C])[C]=C([C])[C];105.0706:C(#[C])C(=[C][C])[C]([C])[C];107.085:C(#[C])C(=[C][C])[C]([C])[C];123.0805:C(#C[C]([C])[O])[C]=C([C])[C];133.101:C(#[C])C(=C([C])[C])C([C])([C])[C];135.08:C(#C[C]([C])[O])C(=[C])[C]([C])[C];138.0671:C(#C[C]([C])[O])[C]=[C][C][C][O];151.0744:C(#C[C]([C])[O])[C]=C([C])[C][C][O];153.089:C(#C[C]([C])[O])[C]=C([C])[C][C][O];179.1072:C(#C[C][O])C1=[C][C][C]([C]C1([C])[C])[O];183.1495:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O];193.123:C(#C[C]([C])[O])C1=[C][C][C]([C]C1([C])[C])[O];194.127:C(#C[C]([C])[O])C1=[C][C][C]([C]C1([C])[C])[O] 208.14632988 CNP0396277 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;103.0533:[C8H8-H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H10O]+H+;133.101:[C10H13]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 774.7882031536703 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0396277 0.7973949504843527
0.8491911449430635 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 348.0;448.0;796.0;696.0;1191.0;1385.0;696.0;1455.0;1355.0;348.0;348.0;612.0;348.0;808.0;796.0 2 83.0485:[C]([C])[C]C(=[C])[O];95.0496:[C](C#C[C]=O)[C][C];95.0864:[C](C#C[C])[C]([C])[C];99.0418:C([C])([C]=C([C])[O])=O;105.0706:[C](C#C[C][C])[C]([C])[C];107.085:[C](C#C[C][C])[C]([C])[C];123.0805:[C](C#CC([C])=O)[C]([C])[C];127.0772:[C]([C])([C])[C]C(=[C][C]=O)[O];135.08:C(#[C])C([C]=[C][C][C]([C])[C])=O;138.0671:C(#[C])C([C]=C([C][C][C])[O])=O;151.0744:C(#[C])C([C]=C([C][C]([C])[C])[O])=O;153.089:C(#[C])C([C]=C([C][C]([C])[C])[O])=O;179.1072:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C];193.123:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C][C];194.127:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C][C] 208.14632988 CNP0340986 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H6O]+H+;95.0864:[C7H9+H]+H+;99.0418:[C5H4O2+2H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 770.5411938289643 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 15 49 723 723_CNP0340986 0.7831212365229748
0.8490182037229778 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1044.0;1044.0;1439.0;1056.0;1044.0;696.0;360.0;1160.0;960.0;1144.0;348.0;348.0;1156.0;1144.0;1056.0;1056.0 2 83.0485:[C]([C])O[C][C]=[C];95.0496:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]1[C][C];99.0418:[C]([C])OC([C]=[C])=O;105.0706:[C]1[C][C]2[C][C]1[C]([C])[C]2;107.085:[C]1[C][C]2[C][C]1[C]([C])[C]2;123.0805:[C]1[C][C]([C][C]1)[C]=[C][C]=O;127.0772:[C](=[C]C(=O)O[C])[C]([C])[C];135.08:[C]1[C][C]C([C])([C])C1=[C][C]=O;138.0671:[C]1[C][C]([C][C]1)[C]=[C]C(=O)[O];151.0744:[C]1[C][C]([C][C]1)[C]=[C]C(=O)O[C];153.089:[C]([C])OC([C]=[C][C]([C][C])[C])=O;179.1072:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)[O];183.1495:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O;193.123:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)O[C];194.127:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)O[C] 208.14632988 CNP0048639 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H9O+H]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 770.3842699903437 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0048639 0.8781278815664186
0.8483060488480084 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 796.0;696.0;1044.0;1144.0;1044.0;696.0;1539.0;1060.0;1244.0;348.0;348.0;696.0;1144.0;1539.0;1044.0;1044.0 2 83.0485:C([C])([C][C][O])=[C];95.0496:[C](=[C])C([C]=[C][C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C]([C])=[C][C][C]=C([C])[C];107.085:C([C])([C])=[C]C([C])([C])[C];123.0805:[C]([C])=[C]C([C]=C([C])[C])=O;127.0772:C([C])([C][C]([C])[O])=[C][C]=O;133.101:[C]([C])=[C][C]C(=[C][C])[C]([C])[C];135.08:[C](=[C])C(C(=[C][C])[C]([C])[C])=O;138.0671:[C](=[C])C([C]=C([C])[C][C][O])=O;151.0744:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;153.089:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;179.1072:[C](=[C])C(C1=[C][C][C]([C]C1([C])[C])[O])=O;183.1495:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O;193.123:[C](=[C])C(C1=C([C])[C][C]([C]C1([C])[C])[O])=O;194.127:[C](=[C])C(C1=C([C])[C][C]([C]C1([C])[C])[O])=O 208.14632988 CNP0178691 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 769.7380731113279 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0178691 0.9627279450073778
0.8471727123292515 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 796.0;696.0;796.0;1044.0;1044.0;1404.0;696.0;1060.0;1516.0;348.0;348.0;796.0;1044.0;1551.0;1056.0;1044.0 2 83.0485:[C]([C][C]([C])[C])=O;95.0496:[C]=1[C][C]O[C]([C])[C]1;95.0864:[C]([C])=[C]C([C])([C])[C];99.0418:C([C])([C][C]([C])[O])=O;107.085:[C]([C][C][C])=[C][C]([C])[C];123.0805:[C]=1[C][C]([C])OC([C])([C])[C]1;127.0772:[C]([C])([C])O[C]([C])[C][C]=O;133.101:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;135.08:C1([C][C]([C])C(=[C])[C]([C])[C]1)=O;138.0671:[C]=1[C][C]OC([C])([C][C]=O)[C]1;151.0744:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;153.089:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;179.1072:[C]=1[C][C]OC2([C])[C]C([C][C]([C])C12)=O;183.1495:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O;193.123:[C]=1[C][C]OC2([C])[C]C([C]C([C])([C])C12)=O;194.127:[C]=1[C][C]OC2([C])[C]C([C]C([C])([C])C12)=O 208.14632988 CNP0239507 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 768.7097033745811 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0239507 0.8936326709798639
0.8469197192127057 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 796.0;1244.0;696.0;696.0;1144.0;1044.0;696.0;1156.0;1060.0;1044.0;348.0;348.0;796.0;1091.0;696.0;1044.0 2 77.0389:[C]([C])=[C]C([C])=[C];83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C][C]=O)[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C]([C][C][C])=[C]C([C])=[C];107.085:C([C])(=[C])C(=[C])[C]([C])[C];123.0805:[C]([C][C]([C])[O])=[C]C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])C1=[C];135.08:[C]1=[C]C([C]C([C])([C])C1=[C])=O;138.0671:[C]([C][C]([C])[O])=[C][C]=[C][C]=O;151.0744:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;153.089:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;179.1072:[C]([C][C][O])=C1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O;193.123:[C]([C][C]([C])[O])=C1[C]=[C]C([C]C1([C])[C])=O;194.127:[C]([C][C]([C])[O])=C1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0111409 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 768.4801418451013 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0111409 0.9109616095856274
0.8435252604134462 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1044.0;1244.0;1044.0;1056.0;1539.0;796.0;960.0;696.0;796.0;1060.0;696.0;348.0;348.0;1056.0;696.0;808.0;1144.0 2 77.0389:[C]1[C]=[C][C][C][C]1;83.0485:[C][C]=[C][C][C][O];95.0496:[C]([C][C]=[C])O[C][C];95.0864:[C]1([C])[C][C]C1([C])[C];99.0418:[C]([C][C])OC([C])=O;105.0706:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.085:[C]1[C]=[C][C]2[C][C]1[C]2[C];123.0805:[C]1[C]=C([C][C][O])[C][C][C]1;127.0772:[C][C]=[C][C][C]OC([C])=O;133.101:[C]1[C]=C([C][C])[C]2[C][C]1[C]2[C];138.0671:[C][C]=C([C][C]OC([C])=O)[C];151.0744:[C]1[C]=C([C][C]O[C]=O)[C][C][C]1;153.089:[C][C]=C([C][C]OC([C])=O)[C][C];179.1072:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1[C]2[C];183.1495:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O;193.123:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1C2([C])[C];194.127:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1C2([C])[C] 208.14632988 CNP0423822 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AWNOGHRWORTNEI 765.4000692946981 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0423822 0.8953427335828844
0.8428234478229925 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 796.0;1244.0;696.0;696.0;1044.0;1044.0;696.0;1156.0;1060.0;1056.0;348.0;348.0;696.0;1244.0;960.0;1044.0 2 77.0389:[C](=[C])[C]C([C])=[C];83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C]C([C])=O)[C];95.0864:[C](=[C])[C]C([C])([C])[C];105.0706:[C](=[C][C][C])[C]C([C])=[C];107.085:[C](=[C][C][C])[C]C([C])=[C];123.0805:[C]1=[C]C([C]C([C])([C])[C]1)=O;133.101:[C](=[C])[C](C([C])=[C])C([C])([C])[C];135.08:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C](=[C][C]([C])[O])[C][C]=[C][C]=O;151.0744:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;153.089:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;179.1072:[C](=[C][C][O])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O;193.123:[C](=[C][C]([C])[O])[C]1[C]=[C]C([C]C1([C])[C])=O;194.127:[C](=[C][C]([C])[O])[C]1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0167581 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 764.7632568237807 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0167581 0.9342566659740588
0.8425795242604086 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 808.0;708.0;1144.0;796.0;1392.0;1392.0;696.0;696.0;348.0;348.0;1056.0;1044.0;1551.0;808.0;1056.0 2 83.0485:[C](=[C][C]=O)[C][C];95.0496:[C](=[C][C]=O)[C]([C])[C];95.0864:[C](=[C])C([C])([C])[C][C];99.0418:[C]([C])O[C]([C])[C]=O;123.0805:[C](=[C]C([C][C])=O)[C]([C])[C];127.0772:[C][C][C]([C])O[C]([C])[C]=O;133.101:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];135.08:[C]1=[C]C([C]([C])[C]C1([C])[C])=O;138.0671:[C]1=[C]C(C([C])([C][C]1[C])[O])=O;151.0744:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;153.089:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;179.1072:[C]1[C][C]OC2([C])[C]1[C]([C])[C]=[C]C2=O;183.1495:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O;193.123:[C]1[C][C]OC2([C])[C]1C([C])([C])[C]=[C]C2=O;194.127:[C]1[C][C]OC2([C])[C]1C([C])([C])[C]=[C]C2=O 208.14632988 CNP0361370 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 764.541924848953 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0361370 0.9131569767436599
0.8397039958091156 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1044.0;796.0;1256.0;1056.0;1392.0;348.0;1244.0;1060.0;1044.0;348.0;348.0;1420.0;1144.0;808.0;1044.0 2 95.0496:[C]1([C]C([C])([C])[C]1)[O];95.0864:[C]1([C])[C][C]C1([C])[C];99.0418:[C]([C])C(=O)O[C][C];105.0706:[C]1[C]=[C][C]C([C])([C])[C]1;107.085:[C]1[C]=[C][C]C([C])([C])[C]1;123.0805:[C]([C])[C]1[C]([C]C1([C])[C])[O];127.0772:[C]1([C]C([C])([C])[C]1)O[C]=O;135.08:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];138.0671:[C]1[C]=C([C])[C][C]([C]1)O[C]=O;151.0744:[C]1[C]=C([C])[C][C]([C]1)OC([C])=O;153.089:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1;179.1072:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;183.1495:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C];193.123:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC([C])=O;194.127:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC([C])=O 208.14632988 CNP0123041 C13H20O2 95.0496:[C6H9O-2H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H14O2-H]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 761.9327206209732 95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0123041 0.8822627537219364
0.8383975193143096 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 796.0;1244.0;696.0;1044.0;1144.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1072.0;1044.0;1044.0 2 77.0389:[C](=[C])[C]=C([C])[C];83.0485:C([C])([C][C][O])=[C];95.0496:[C](=[C]C([C])=O)[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]=C([C])[C];133.101:C=1([C])[C][C][C]C([C])([C])C1[C];135.08:[C](=[C]C([C])=O)C(=[C])[C]([C])[C];138.0671:[C](=[C]C([C])=O)[C]=[C][C][C][O];151.0744:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];153.089:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];179.1072:[C](=[C][C]=O)C1=[C][C][C]([C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O];193.123:[C](=[C]C([C])=O)C1=[C][C][C]([C]C1([C])[C])[O];194.127:[C](=[C]C([C])=O)C1=[C][C][C]([C]C1([C])[C])[O] 208.14632988 CNP0199089 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 760.7472466979204 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0199089 0.93551925581138
0.8374499505753698 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 796.0;696.0;960.0;1044.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1156.0;960.0;696.0 2 83.0485:[C][C]C([C][C])=O;95.0496:[C](=[C][C][O])[C]=[C][C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;133.101:[C](=[C][C][C])C(=[C][C])[C]([C])[C];135.08:[C]1[C]C([C]=C([C])C1([C])[C])=O;138.0671:[C](=[C][C]([C])[O])[C]=C([C])[C]=O;151.0744:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;153.089:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;179.1072:[C](=[C][C][O])C1=[C]C([C][C]C1([C])[C])=O;183.1495:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O;193.123:[C](=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O;194.127:[C](=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O 208.14632988 CNP0145961 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LWWWERIIOIAWQK 759.8874393957769 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0145961 0.9219236595795434
0.8372160817070206 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 796.0;1244.0;696.0;696.0;1244.0;1044.0;696.0;1539.0;1060.0;1156.0;348.0;348.0;696.0;1072.0;1156.0;1044.0 2 77.0389:[C](=[C])[C]C([C])=[C];83.0485:[C](=[C]C([C])=O)[C];95.0496:C([C])(=[C][C]([C])[O])[C];95.0864:[C](=[C])[C]C([C])([C])[C];105.0706:[C](=[C][C][C])[C]C([C])=[C];107.085:[C]([C])=[C][C][C][C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:[C](=[C]C([C])=O)[C]C([C])=[C][C];138.0671:[C](=[C]C([C])=O)[C][C]=[C][C][O];151.0744:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];153.089:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];179.1072:[C](=[C][C]=O)[C]1[C]=[C][C]([C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O];193.123:[C](=[C]C([C])=O)[C]1[C]=[C][C]([C]C1([C])[C])[O];194.127:[C](=[C]C([C])=O)[C]1[C]=[C][C]([C]C1([C])[C])[O] 208.14632988 CNP0188717 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H9O-2H]+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H12-H]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 759.6752308746561 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0188717 0.9270927709366407
0.8353022754784678 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 796.0;796.0;696.0;1044.0;796.0;696.0;696.0;1144.0;1539.0;348.0;348.0;796.0;696.0;1244.0;1044.0 2 83.0485:[C]1([C])C([C])([C])O1;95.0496:[C]1([C][C]([C])[C]1)[C]=O;95.0864:[C]1[C]C([C])([C])[C]1[C];99.0418:[C]([C][C]1[C]([C])O1)=O;107.085:[C]1([C]C([C])([C])[C]1[C])[C];123.0805:[C]1([C]C([C])([C])[C]1[C])[C]=O;127.0772:[C]([C])C1([C])[C]([C][C]=O)O1;135.08:[C][C][C]1[C]([C][C]1[C])C([C])=O;138.0671:[C]1[C][C][C]C([C][C]2[C]1O2)=O;151.0744:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;153.089:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;179.1072:[C]1[C][C]2[C]([C][C]2)C([C][C]3C1([C])O3)=O;183.1495:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1;193.123:[C]1[C][C]2[C]([C][C]2[C])C([C][C]3C1([C])O3)=O;194.127:[C]1[C][C]2[C]([C][C]2[C])C([C][C]3C1([C])O3)=O 208.14632988 CNP0104239 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H12-H]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NETQOOYQUZAJCL 757.938676572497 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0104239 0.8475760645206122
0.8347260568051301 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 796.0;696.0;1044.0;1044.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;796.0;1072.0;1044.0;696.0 2 83.0485:C([C])(=[C])[C]([C])[O];95.0496:[C](=[C])[C]=C([C])[C][O];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C]1[C][C]([C]=[C]C1([C])[C])[O];133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];135.08:[C](=[C][C]=O)C(=[C][C])[C]([C])[C];138.0671:[C](=[C]C([C])=O)[C]=C([C])[C][O];151.0744:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];153.089:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];179.1072:[C](=[C][C]=O)C1=[C][C]([C][C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O];193.123:[C](=[C][C]=O)C1=C([C])[C]([C][C]C1([C])[C])[O];194.127:[C](=[C][C]=O)C1=C([C])[C]([C][C]C1([C])[C])[O] 208.14632988 CNP0130362 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LICNQDPDQQOXCU 757.4158258255195 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0130362 0.9246809852190965
0.8331854948097408 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 796.0;696.0;1392.0;1856.0;1404.0;1404.0;696.0;696.0;348.0;348.0;1392.0;696.0;1528.0;1056.0;1044.0 2 83.0485:[C]([C])([C])[C]1[C]O1;95.0496:C([C])([C])([C])[C]1[C]O1;95.0864:[C]([C]=[C])C([C])([C])[C];99.0418:[C]([C])([C][C]1[C]O1)[O];123.0805:[C]([C]=[C])C([C])([C])[C]1[C]O1;127.0772:[C]1([C])[C][C]2[C]([C]([C])O1)O2;133.101:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];135.08:[C]1[C]=[C][C]([C])C2([C]O2)[C]1[C];138.0671:[C](=[C])C1([C])[C]2[C]([C][C]O1)O2;151.0744:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;153.089:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;179.1072:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)[C]1[C];183.1495:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2;193.123:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)C1([C])[C];194.127:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)C1([C])[C] 208.14632988 CNP0215079 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 756.0179468130453 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0215079 0.8446432178074399
0.8321876825102169 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 696.0;696.0;1256.0;808.0;1044.0;696.0;348.0;348.0;348.0;1439.0;1044.0;1539.0;696.0 2 83.0485:[C]([C])([C])[C][C][O];95.0864:[C]1[C][C]([C])[C][C][C]1;99.0418:[C]([C])[C][C]O[C]=O;123.0805:C(#[C])[C]O[C][C][C]([C])[C];127.0772:[C]([C])([C])[C]([C])[C]O[C]=O;135.08:C(#[C])[C]O[C][C]([C])[C]([C])[C];138.0671:C(#[C])C(=O)O[C][C][C]([C])[C];151.0744:C(#[C])C(=O)O[C]1[C][C][C][C][C]1;153.089:C(#[C])C(=O)O[C][C]([C])[C]([C])[C];179.1072:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C];183.1495:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O;193.123:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C];194.127:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C] 208.14632988 CNP0028008 C13H20O2 83.0485:[C5H9O-2H]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H19O2]+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YWLLXHWMXNPEPY 755.112549382713 83.0485_327.3;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0028008 0.8022931951647317
0.826956643828868 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 796.0;696.0;1404.0;1504.0;1404.0;1404.0;696.0;696.0;1504.0;348.0;348.0;1504.0;696.0;1516.0;1044.0 2 83.0485:[C]1[C][C]([C])O[C]1;95.0496:[C](=[C])[C]([C])O[C][C];95.0864:[C]([C]=[C])C([C])([C])[C];99.0418:[C]1[C]C([C])([O])O[C]1;107.085:[C]([C]=[C])C([C])([C])[C][C];123.0805:[C](=[C])[C]([C])O[C]([C])[C][C];127.0772:[C]1[C]C2([C])O[C]([C])[C]1O2;135.08:[C](=[C])[C]([C])[C]1[C][C][C]([C])O1;138.0671:[C](=[C])[C]1[C]2[C][C]C([C])(O1)O2;151.0744:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;153.089:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;179.1072:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1;183.1495:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2;193.123:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1[C];194.127:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1[C] 208.14632988 CNP0269169 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 750.3659963663573 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0269169 0.8304033958542915
0.8262368115882031 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1044.0;1044.0;1439.0;1044.0;696.0;360.0;1244.0;1144.0;1044.0;348.0;348.0;1156.0;1144.0;1056.0;1056.0 2 83.0485:[C]([C])O[C][C]=[C];95.0864:[C]1[C][C][C]([C])[C]1[C];99.0418:[C]([C])OC([C]=[C])=O;105.0706:[C]1=[C][C]([C])C([C])([C])[C]1;107.085:[C]1=[C][C]([C])C([C])([C])[C]1;123.0805:[C]1[C][C]C(=[C][C]1[C])[C]=O;127.0772:[C]([C])OC(C(=[C])[C][C])=O;135.08:C1(=[C][C]([C])C([C])([C])[C]1)[C]=O;138.0671:[C]1[C][C]C(=[C][C]1[C])C(=O)[O];151.0744:[C]1[C][C]C(=[C][C]1[C])C(=O)O[C];153.089:[C]([C])OC([C]=[C][C]([C])[C][C])=O;179.1072:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)[O];183.1495:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O;193.123:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)O[C];194.127:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)O[C] 208.14632988 CNP0352084 C13H20O2 83.0485:[C5H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H9O+H]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 749.7128331799751 83.0485_327.3;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0352084 0.9328750273772427
0.8253579899685931 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1044.0;1244.0;960.0;1060.0;1144.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1072.0;796.0;1308.0 2 77.0389:[C](=[C])[C]=C([C])[C];83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C]=[C];95.0864:C([C])([C])=[C][C]([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]=C([C])[C];133.101:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.08:[C](=[C]C([C])=O)[C]=C([C])[C][C];138.0671:[C](=[C][C]=O)[C]C([C])([C])[C][O];151.0744:[C](=[C]C([C])=O)[C]=[C][C][C][C][O];153.089:[C](=[C]C([C])=O)[C]C([C])([C])[C][O];179.1072:[C](=[C][C]=O)C1=[C][C][C][C](C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O];193.123:[C](=[C]C([C])=O)C1=[C][C][C][C](C1([C])[C])[O];194.127:[C](=[C]C([C])=O)C1=[C][C][C][C](C1([C])[C])[O] 208.14632988 CNP0140238 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 748.9154058116264 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0140238 0.9248146643680639
0.8246814637349283 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 696.0;448.0;896.0;696.0;1703.0;696.0;1324.0;1803.0;348.0;348.0;696.0;1672.0;2034.0;796.0;1572.0 2 83.0485:c1([C])[c][c]o[c]1;95.0496:c1([C])[c]c([C])o[c]1;95.0864:[C]([C])([C])[C]([C])[c][c];107.085:[C]([C])([C])[C][c][c][c][C];123.0805:[C]([C])[C]c1[c]c([C])[c]o1;127.0772:[C]([C]C([C])=O)[C][c]o[c];133.101:[C]([C])([C])[C]([C])[c][c]c([C])[c];135.08:[C]([C])[C]([C])c1[c]c([C])[c]o1;138.0671:[C]([C]C([C])=O)[C]c([c])o[c];151.0744:[C]([C]C([C])=O)[C]c1[c][c][c]o1;153.089:[C]([C]C([C])=O)[C]c1[c][c][c]o1;179.1072:[C]([C]C([C])=O)[C]([C])c1[c]c([C])[c]o1;183.1495:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c];193.123:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c]o1;194.127:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c]o1 208.14632988 CNP0173706 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;107.085:[C8H12-H]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NCBKUTILUODENZ 748.3015377386384 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0173706 0.7591033534141228
0.8225248210587708 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 796.0;696.0;960.0;1044.0;1044.0;696.0;1060.0;1244.0;348.0;348.0;696.0;1291.0;796.0;696.0 2 83.0485:[C][C]C([C][C])=O;95.0496:C([C])(=[C][C])C([C])=O;95.0864:[C]([C])=C([C])[C]([C])[C];107.085:[C]([C])=C([C])C([C])([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];135.08:[C]1[C]C([C]=C([C])C1([C])[C])=O;138.0671:[C]([C]C([C])=O)[C]=C([C])[C]=O;151.0744:[C]([C]C([C])=O)[C]=C([C])C([C])=O;153.089:[C]([C]C([C])=O)[C]=C([C])C([C])=O;179.1072:[C]([C][C]=O)C1=[C]C([C][C]C1([C])[C])=O;183.1495:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O;193.123:[C]([C][C]=O)C1=C([C])C([C][C]C1([C])[C])=O;194.127:[C]([C][C]=O)C1=C([C])C([C][C]C1([C])[C])=O 208.14632988 CNP0347534 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 746.3446378907717 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0347534 0.8938971283833262
0.8218269425554308 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 796.0;696.0;1408.0;1044.0;1856.0;1656.0;696.0;1308.0;348.0;348.0;1044.0;1492.0;1244.0;796.0;696.0 2 83.0485:[C]([C])([C])[C][C][O];95.0496:[C]1[C]=[C][C][C]1[C][O];95.0864:[C]([C][C])[C][C]([C])[C];99.0418:[C]([C]=O)[C][C][C][O];123.0805:[C][C][C]1[C]=[C][C][C]1[C][O];127.0772:[C]([C])([C]=[C][C]=O)[C][C][O];133.101:[C]1[C][C][C]=[C][C][C]1[C]([C])[C];135.08:[C]1[C][C]2[C]=[C][C]([C]1)[C]2[C][O];138.0671:[C]1([C])[C]=C([C]=O)[C][C]1[C][O];151.0744:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];153.089:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];179.1072:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C])[C]2[C][O];183.1495:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O];193.123:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C][C])[C]2[C][O];194.127:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C][C])[C]2[C][O] 208.14632988 CNP0138974 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H13-2H]+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 745.7113951416998 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0138974 0.9396929581553756
0.8184418751175453 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 796.0;696.0;696.0;1044.0;1044.0;696.0;1060.0;1244.0;348.0;348.0;696.0;1291.0;796.0;1044.0 2 83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C][C]=O)[C][C];95.0864:C([C])(=[C])[C][C]([C])[C];107.085:C([C])(=[C])[C]([C])[C]([C])[C];123.0805:[C]1=[C]C([C]C([C])([C])[C]1)=O;133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C]([C]C([C])=O)[C][C]=[C][C]=O;151.0744:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;153.089:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;179.1072:[C]([C][C]=O)[C]1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O;193.123:[C]([C]C([C])=O)[C]1[C]=[C]C([C]C1([C])[C])=O;194.127:[C]([C]C([C])=O)[C]1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0205660 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 742.6398441483664 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0205660 0.9128871688572916
0.8150382921074771 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 796.0;696.0;1404.0;1504.0;1392.0;1404.0;696.0;1060.0;1404.0;348.0;348.0;1404.0;1060.0;1516.0;696.0 2 83.0485:[C](=[C])[C]O[C][C];95.0496:[C](=[C])[C]O[C]([C])[C];95.0864:[C]([C][C][C]([C])[C])=[C];99.0418:[C](=[C])[C]O[C]([C])[O];107.085:[C]([C])C([C])([C])[C][C]=[C];123.0805:[C]([C])C([C])([C])[C]([C]=[C])[O];127.0772:[C]1[C]C2([C])O[C][C][C]1O2;135.08:[C]([C])=C([C])[C]1[C][C][C]([C])O1;138.0671:[C]1[C]C2([C])O[C]C(=[C])[C]1O2;151.0744:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;153.089:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;179.1072:[C]=1[C][C][C]C23[C][C]C([C])(O[C]C12)O3;183.1495:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2;193.123:[C]=1[C][C][C]([C])C23[C][C]C([C])(O[C]C12)O3;194.127:[C]=1[C][C][C]([C])C23[C][C]C([C])(O[C]C12)O3 208.14632988 CNP0156797 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 739.5514924486442 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0156797 0.8267208235147098
0.8135521730228745 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1392.0;1416.0;1516.0;1044.0;696.0;696.0;1160.0;960.0;1492.0;348.0;348.0;1416.0;1144.0;1068.0;1516.0;1392.0 2 83.0485:[C]([C])O[C][C]=[C];95.0496:[C](=[C][C][O])[C]([C])[C];95.0864:[C]1[C][C][C][C]1[C][C];99.0418:[C]1[C]O[C]([C]=[C])O1;105.0706:[C]1[C][C]2[C][C]1[C]([C])[C]2;107.085:[C]1[C][C]2[C][C]1[C]([C])[C]2;123.0805:[C]1[C][C]([C][C]1)[C]=[C][C][O];127.0772:[C]1[C]O[C]([C]=[C][C][C])O1;133.101:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C];135.08:[C]1[C][C]C([C])([C])C1=[C][C][O];138.0671:[C]1[C]O[C]([C]=[C][C][C][C])O1;151.0744:[C]1[C]O[C]([C]=[C][C][C][C][C])O1;153.089:[C]1[C]O[C]([C]=C([C])[C]([C])[C])O1;179.1072:[C]1[C][C]2[C][C]1[C]C2=[C][C]3O[C][C]O3;183.1495:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C];193.123:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C]3O[C][C]O3;194.127:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C]3O[C][C]O3 208.14632988 CNP0068469 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H13]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 738.2030139812922 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0068469 0.8147069035543291
0.8100361396638881 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;696.0;1492.0;1044.0;1244.0;696.0;1508.0;348.0;348.0;1044.0;1044.0;1520.0;1056.0;696.0 2 83.0485:[C]([C])[C]=[C][C]=O;95.0496:[C]([C])([C])[C]=[C][C]=O;95.0864:[C]([C][C][C])[C][C][C];123.0805:[C]1[C][C]([C])C(=[C])[C]([C]1)[O];127.0772:[C]([C])([C])[C][C]([C][C]=O)[O];133.101:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];135.08:[C]([C])([C])[C][C]1[C]C([C]=[C]1)=O;138.0671:[C]([C])([C])C1=[C]C([C][C]1[O])=O;151.0744:[C]1[C][C]C2=[C]C([C]C2([C]1)[O])=O;153.089:[C]([C])([C])[C]C1([C]C([C]=[C]1)=O)[O];179.1072:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C])[O])=O;183.1495:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O];193.123:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C][C])[O])=O;194.127:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C][C])[O])=O 208.14632988 CNP0365023 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H7O]+;95.0864:[C7H13-2H]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H15-2H]+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 735.0126268015513 83.0485_327.3;95.0496_344.5;95.0864_144.7;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0365023 0.9507657963899238
0.8087032689736052 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 796.0;696.0;696.0;1408.0;1404.0;696.0;1060.0;1504.0;348.0;348.0;796.0;1551.0;808.0;1044.0 2 83.0485:[C]([C])=[C]C([C])=O;95.0496:[C]1[C][C]([C])O[C]1[C];95.0864:C([C])(=[C])[C][C]([C])[C];107.085:C([C])(=[C])[C]C([C])([C])[C];123.0805:[C]1[C][C]([C])O[C]1C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;138.0671:[C]1[C][C]([C])O[C]1[C]=[C][C]=O;151.0744:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;153.089:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;179.1072:[C]1[C][C]OC12[C]=[C]C([C]C2([C])[C])=O;183.1495:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O;193.123:[C]1[C][C]([C])OC12[C]=[C]C([C]C2([C])[C])=O;194.127:[C]1[C][C]([C])OC12[C]=[C]C([C]C2([C])[C])=O 208.14632988 CNP0282323 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 733.8032032471182 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0282323 0.9109624594102422
0.8062861052700177 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1001.0;1263.0;958.0;1306.0;1306.0;348.0;710.0;348.0;1306.0;348.0;958.0;1058.0;1001.0 2 70.0653:[C]([C][C])[C][N];83.0485:[C]([C])[N]C(=[N])[N];95.0496:[C]([C])N([C]=[N])[C][C];114.0911:[C]([C])[C]([N]C(=[N])[N])[N];123.0805:[C]1[C][C]N2C(=[N])[N][C][C]12;135.08:[C]1[C][C]N2C(=[N])[N][C]([C])[C]12;138.0671:[C]12[C]([N]C(=[N])[N]1)[N]C(=[N])[N]2;151.0744:C12([C])[C]([N]C(=[N])[N]1)[N]C(=[N])[N]2;153.089:[C]1[C][C]N2C(=[N])[N][C](C12[N])[N];179.1072:[C]1[C][C]N2C(=[N])[N][C]3C12[N]C(=[N])[N]3;183.1495:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N];193.123:[C]1[C][C]N2C(=[N])[N]C3([C])C12[N]C(=[N])[N]3;194.127:[C]1[C][C]N2C(=[N])[N]C3([C])C12[N]C(=[N])[N]3 208.143644512 CNP0434770 C9H16N6 70.0653:[C4H7N]+H+;83.0485:[C3H5N3]+;95.0496:[C5H7N2]+;114.0911:[C4H9N4]+H+;123.0805:[C6H8N3]+H+;135.08:[C7H10N3-H]+;138.0671:[C4H5N6]+H+;151.0744:[C5H7N6]+;153.089:[C6H10N5]+H+;179.1072:[C7H11N6]+;183.1495:[C8H15N5+H]+H+;193.123:[C8H13N6]+;194.127:[C8H13N6]+H+ UHFFFAOYSA UXVCMBXACNBHPH 731.6099111750873 70.0653_344.5;83.0485_327.3;95.0496_344.5;114.0911_158.5;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0434770 0.7411956683998369
0.8053078725344975 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 696.0;448.0;708.0;1156.0;1932.0;696.0;1224.0;348.0;348.0;708.0;1803.0;808.0;708.0 2 83.0485:[c]1[c]c([C])o[c]1;95.0496:[c]1[c][c]oc1[C][C];99.0418:[c]([C])o[c][C]([C])[O];123.0805:[c]1[c]c([C])oc1[C]([C])[C];127.0772:[C]1[C][C]OC1([C])c([c])o;135.08:[c]1[c]c([C])oc1[C]([C])[C][C];138.0671:[c]1[c]c([C])oc1C([C])([C])[O];151.0744:[c]1[c][c]oc1C2([C])[C][C][C]O2;153.089:[c]1[c]c([C])oc1C([C])([C][C])[O];179.1072:[c]1[c]c([C])oc1C2([C])[C][C][C]([C])O2;183.1495:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C];193.123:[c]1[c]c([C])oc1C2([C])[C][C][C]([C][C])O2;194.127:[c]1[c]c([C])oc1C2([C])[C][C][C]([C][C])O2 208.14632988 CNP0359289 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 730.7222798987145 83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0359289 0.7527841798273083
0.80133373648919 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 796.0;696.0;1392.0;1492.0;1492.0;696.0;1144.0;1244.0;348.0;348.0;1416.0;1404.0;1244.0;696.0 2 83.0485:[C]([C][C]([C])[C])=O;95.0496:[C]([C])[C]([C])[C][C]=O;99.0418:C([C])(C1([C])[C]O1)=O;107.085:[C]1[C][C][C]([C])[C][C]1[C];123.0805:C1([C]C([C])([C])[C][C]1[C])=O;127.0772:C([C][C]([C])[C])([C]([C])[O])=O;135.08:[C]1[C][C][C]([C])[C]([C]=O)[C]1[C];138.0671:C1([C]C([C])([C])[C]2C1([C])O2)=O;151.0744:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;153.089:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;179.1072:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1;183.1495:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O;193.123:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1[C];194.127:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1[C] 208.14632988 CNP0343774 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;99.0418:[C5H5O2+H]+H+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 727.1162183529418 83.0485_327.3;95.0496_344.5;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0343774 0.8136464420807267
0.7998847259813474 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;696.0;1592.0;1244.0;1392.0;696.0;1508.0;348.0;348.0;1044.0;1044.0;1520.0;1056.0;696.0 2 83.0485:[C][C][C]([C])[C][O];95.0864:[C]([C][C][C])[C][C][C];99.0418:[C]([C])[C]([C][C]=O)[O];123.0805:[C]1[C][C]([C])[C](C(=[C])[C]1)[O];127.0772:[C][C][C]([C])[C]([C][C]=O)[O];133.101:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];135.08:[C][C][C]([C])[C]1[C]C([C]=[C]1)=O;138.0671:[C]([C])([C])C1([C]C([C]=[C]1)=O)[O];151.0744:[C]1[C][C]C2([C]C([C]=C2[C]1)=O)[O];153.089:[C][C][C]([C])C1([C]C([C]=[C]1)=O)[O];179.1072:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C])=O)[O];183.1495:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O];193.123:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C][C])=O)[O];194.127:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C][C])=O)[O] 208.14632988 CNP0184417 C13H20O2 83.0485:[C5H9O-2H]+;95.0864:[C7H13-2H]+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H15-2H]+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 725.8014115591678 83.0485_327.3;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0184417 0.946093327467448
0.7939359314278597 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 796.0;696.0;1044.0;1044.0;1416.0;1404.0;696.0;1404.0;348.0;348.0;1416.0;1404.0;1244.0;696.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]1[C][C]2[C]([C])[C]1O2;95.0864:[C]1[C][C]([C])[C]([C])[C]1;99.0418:[C]([C])([C]([C])[C]=O)[O];123.0805:[C]1[C][C]([C])C([C])([C]=O)[C]1;127.0772:C([C])([C]([C])C([C])([C])[O])=O;135.08:[C]1[C]C2([C])[C]([C])C1([C][C])O2;138.0671:[C]1[C]C2([C])C([C])([C]=O)[C]1O2;151.0744:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;153.089:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;179.1072:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1)O3)=O;183.1495:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C];193.123:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1[C])O3)=O;194.127:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1[C])O3)=O 208.14632988 CNP0340681 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 720.403579416918 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0340681 0.8233804934040593
0.7904786150353179 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 696.0;448.0;708.0;708.0;1156.0;1803.0;808.0;696.0;708.0;1455.0;348.0;348.0 2 83.0485:c1([C])[c][c][c]o1;95.0496:[c]1[c]c([c]o1)[C][C];123.0805:c1([C])[c]c([c]o1)[C]([C])[C];127.0772:[C]1[C][C]OC1([C])[c][c]o;135.08:[C]([C])[C]([C])c1[c]c([C])o[c]1;138.0671:c1([C])[c]c([c]o1)C([C])([C])[O];151.0744:[C]1[C][C]OC1([C])c2[c][c]o[c]2;153.089:[C]([C])C([C])(c1[c]c([C])o[c]1)[O];179.1072:[C]1[C][C]([C])OC1([C])c2[c]c([C])o[c]2;183.1495:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o;193.123:[C]1[C][C]([C][C])OC1([C])c2[c]c([C])o[c]2;194.127:[C]1[C][C]([C][C])OC1([C])c2[c]c([C])o[c]2 208.14632988 CNP0174253 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 717.2664709856564 83.0485_327.3;95.0496_344.5;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 12 49 723 723_CNP0174253 0.7438532477075599
0.7885895343522565 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 960.0;348.0;348.0;796.0;1091.0;696.0;1291.0;348.0;348.0;696.0;1291.0;796.0;696.0 2 83.0485:C([C])([C])=[C][C]=O;95.0496:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.085:[C]([C][C][C][C])=C([C])[C];123.0805:[C]([C])=[C]C([C]C([C])=[C])=O;133.101:[C]([C])=C([C])[C][C][C]=C([C])[C];135.08:[C]([C])=C([C])[C]C([C]=[C][C])=O;138.0671:[C]([C][C]C([C])=O)=[C][C][C]=O;151.0744:[C]([C][C]C([C])=O)=[C][C]C([C])=O;153.089:[C]([C][C]C([C])=O)=C([C])[C][C]=O;179.1072:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C])=O;193.123:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C][C])=O;194.127:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C][C])=O 208.14632988 CNP0179349 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NUIWGACHQJGHHS 715.552352211063 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 13 49 723 723_CNP0179349 0.822468583076012
0.7860831119155559 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 1044.0;1144.0;1392.0;1392.0;708.0;1492.0;696.0;1392.0;348.0;348.0;1392.0;1044.0;1056.0;1492.0 2 95.0864:[C]([C])[C]([C])[C][C][C];99.0418:[C](=[C])[C][C]([O])O[C];105.0706:C1(=[C])[C][C][C][C][C]1[C];107.085:C1(=[C])[C][C][C][C][C]1[C];127.0772:[C]1([C])[C][C]C([C]1)([O])O[C];133.101:[C]1[C][C][C]2C(=[C])[C][C][C]1[C]2;135.08:C1(=[C])[C]2[C][C][C]([C]1[C])[C]2[O];138.0671:[C](=[C])[C]1[C][C][C]C1([O])O[C];151.0744:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];153.089:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];179.1072:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])[O];183.1495:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C];193.123:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])O[C];194.127:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])O[C] 208.14632988 CNP0095832 C13H20O2 95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;127.0772:[C7H11O2]+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 713.278068325608 95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0095832 0.8057303779762767
0.7857283562782285 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 796.0;696.0;696.0;1044.0;1416.0;696.0;1060.0;1516.0;348.0;348.0;796.0;1244.0;1044.0 2 83.0485:[C]1[C]=C([C])O[C]1;95.0496:[C]1[C]=C([C])O[C]1[C];95.0864:[C]([C]=[C][C])[C][C][C];107.085:[C]([C]=[C][C])[C][C]([C])[C];123.0805:[C]1[C]=C([C])O[C]1[C]([C])[C];135.08:[C]1[C]=C([C])OC1([C])[C]([C])[C];138.0671:[C]1[C]=C([C])O[C]1[C][C][C]=O;151.0744:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;153.089:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;179.1072:[C]1[C]=[C]OC12[C][C]C([C]C2([C])[C])=O;183.1495:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O;193.123:[C]1[C]=C([C])OC12[C][C]C([C]C2([C])[C])=O;194.127:[C]1[C]=C([C])OC12[C][C]C([C]C2([C])[C])=O 208.14632988 CNP0003420 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H10]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 712.9561692644465 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0003420 0.8498007126062843
0.7836795489181391 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1592.0;1244.0;696.0;1044.0;1392.0;1144.0;696.0;1244.0;1144.0;1044.0;348.0;348.0;696.0;1244.0;796.0 2 77.0389:[C]=1[C][C][C]([C])[C]1;83.0485:C([C])(C([C])=[C])=O;95.0496:C([C])(C([C][C])=[C])=O;95.0864:[C]=1[C][C]([C])[C]([C])[C]1;105.0706:[C]([C])C1([C])[C]=[C][C][C]1;107.085:[C]([C])C1([C])[C]=[C][C][C]1;123.0805:C([C])(C=1[C][C][C]([C])[C]1)=O;133.101:[C][C][C]1[C][C]=[C]C1([C])[C][C];135.08:C([C])(C=1[C][C]([C])[C]([C])[C]1)=O;151.0744:[C]([C])([C][O])[C]([C])[C]=[C]C([C])=O;153.089:[C]([C][C][C]C(=[C])C([C])=O)[C][O];179.1072:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])[C]=O;183.1495:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O];193.123:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])C([C])=O;194.127:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])C([C])=O 208.14632988 CNP0293084 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;151.0744:[C9H13O2-2H]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 711.0971172965004 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0293084 0.9393262475668283
0.770724311330597 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 796.0;696.0;1044.0;796.0;1044.0;1504.0;1160.0;696.0;696.0;1156.0;348.0;348.0 2 83.0485:[C]([C])C1([C])[C]O1;95.0496:[C](=[C])[C]1C([C])([C])O1;99.0418:[C](=[C]C([C])=O)[C][O];123.0805:[C]1[C][C]C2([C])[C]([C]1[C])O2;135.08:[C]1[C][C]C2([C])C([C])([C]1[C])O2;138.0671:[C](=[C]C([C])=O)[C]1C([C])([C])O1;151.0744:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;153.089:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;179.1072:[C]1[C][C]C2([C])C([C]=[C][C]=O)([C]1[C])O2;183.1495:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O];193.123:[C]1[C][C]C2([C])C([C]=[C][C]=O)(C1([C])[C])O2;194.127:[C]1[C][C]C2([C])C([C]=[C][C]=O)(C1([C])[C])O2 208.14632988 CNP0197012 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;99.0418:[C5H5O2+H]+H+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 699.3417612774361 83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 12 49 723 723_CNP0197012 0.8608267025040552
0.7515545490181311 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 796.0;1592.0;1044.0;1256.0;708.0;1244.0;696.0;1044.0;348.0;348.0;796.0;708.0;796.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]([C][C]=O)[C][C]=[C];95.0864:[C]1[C][C]([C]=[C])[C][C]1;105.0706:[C]1[C][C]C(=[C])[C]([C])[C]1;107.085:[C]1[C][C]C(=[C])[C]([C])[C]1;123.0805:[C]1[C][C]([C]=[C])[C]([C]1)O[C];133.101:[C]1[C][C]2C(=[C])C([C])([C])[C]1[C]2;135.08:[C]1[C][C]2C(=[C])[C][C]1[C]2O[C];153.089:[C]([C][C]=O)[C]([C])[C]([C])[C]O[C];179.1072:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2[O];183.1495:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C];193.123:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2O[C];194.127:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2O[C] 208.14632988 CNP0089552 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H8+2H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H12O-H]+;153.089:[C9H15O2-2H]+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 681.947454205787 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0089552 0.8400932940344185
0.743790673959682 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 796.0;1592.0;1044.0;1144.0;960.0;1156.0;696.0;1044.0;348.0;348.0;796.0;696.0;796.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]([C][C]=O)[C][C]=[C];95.0864:[C](=[C])[C]1[C][C][C][C]1;105.0706:[C](=[C])[C]1[C][C][C][C]1[C];107.085:C1(=[C])[C][C][C]C1([C])[C];123.0805:[C](=[C])[C]1[C][C][C][C]1[C][O];133.101:C1(=[C])[C]2[C][C]([C][C]2)C1([C])[C];135.08:C1(=[C])[C]2[C][C]([C][C]2[C][O])[C]1;153.089:[C]([C][C]=O)[C]([C])[C][C][C][C][O];179.1072:[C]([C][C]=O)[C]1[C][C]2[C][C]1[C][C]2[C][O];183.1495:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1;193.123:[C]([C][C]=O)[C]1C(=[C])[C]2[C][C]1[C][C]2[C][O];194.127:[C]([C][C]=O)[C]1C(=[C])[C]2[C][C]1[C][C]2[C][O] 208.14632988 CNP0273182 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H12O-H]+;153.089:[C9H15O2-2H]+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 674.9026497563984 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0273182 0.8318029617276036
0.7356803765482247 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 796.0;696.0;696.0;796.0;796.0;1044.0;1160.0;696.0;696.0;1244.0;348.0;348.0 2 83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C][C][C]([C])[C];107.085:[C](=[C])[C][C]C([C])([C])[C];123.0805:[C]1[C]C([C])([C])[C][C]C1=O;135.08:[C]1[C]C([C])([C])[C][C]([C])C1=O;138.0671:[C](=[C]C([C])=O)[C]C([C][C])=O;151.0744:[C](=[C]C([C])=O)[C]([C])C([C][C])=O;153.089:[C](=[C]C([C])=O)[C]([C])C([C][C])=O;179.1072:[C](=[C][C]=O)[C]1[C]C([C])([C])[C][C]C1=O;193.123:[C](=[C]C([C])=O)[C]1[C]C([C])([C])[C][C]C1=O;194.127:[C](=[C]C([C])=O)[C]1[C]C([C])([C])[C][C]C1=O 208.14632988 CNP0278462 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JWDKMWGLQKDKBL 667.5435077223028 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 12 49 723 723_CNP0278462 0.8437433719178954
0.7258921864117651 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 796.0;696.0;696.0;796.0;1044.0;1044.0;1160.0;696.0;1044.0;1244.0;348.0;348.0 2 83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C]C([C])([C])[C];107.085:[C](=[C])[C]([C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C][C]([C])[C];135.08:[C]1[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C](=[C]C([C])=O)[C][C][C][C]=O;151.0744:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O;153.089:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O;179.1072:[C](=[C][C]=O)[C]1[C][C]C([C]C1([C])[C])=O;193.123:[C](=[C]C([C])=O)[C]1[C][C]C([C]C1([C])[C])=O;194.127:[C](=[C]C([C])=O)[C]1[C][C]C([C]C1([C])[C])=O 208.14632988 CNP0133015 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LFINYQLDKKVZCA 658.6618751733928 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 12 49 723 723_CNP0133015 0.8573965235885392
0.7141562857433845 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1244.0;1492.0;1056.0;696.0;1044.0;696.0;796.0;696.0;1144.0;348.0;348.0;1044.0;796.0 2 77.0389:[C]1[C][C]2[C]([C]1)[C]2;83.0485:[C]([C][C]=O)[C][C];95.0864:[C]1[C][C]2[C]([C]1)[C]2[C];99.0418:[C]([C]C(=O)O[C])[C];105.0706:[C]12[C][C]3[C]([C]1)C3([C])[C]2;107.085:[C]12[C][C]3[C]([C]1)C3([C])[C]2;127.0772:[C]([C]C(=O)O[C])[C]([C])[C];133.101:[C]([C])[C]1[C]2[C][C]3[C]([C]2)C31[C];153.089:[C]([C]C(=O)O[C])C([C])([C])[C][C];179.1072:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)[C]31;183.1495:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1;193.123:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)C31[C];194.127:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)C31[C] 208.14632988 CNP0171293 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;153.089:[C9H14O2-H]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA IAFZDECXSSLOPI 648.0129241503832 77.0389_199.8;83.0485_327.3;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;127.0772_210.1;133.101_137.8;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0171293 0.7919147005874727
0.710344841463073 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;348.0;896.0;696.0;796.0;796.0;796.0;696.0;1160.0;348.0;348.0 2 83.0485:[C][C]=C([C])[C]=O;95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.085:[C]([C])[C]([C]=[C])[C]([C])[C];123.0805:[C]([C]=C([C])[C]=O)[C][C]=[C];135.08:[C]([C]=[C][C])[C][C]=[C]C([C])=O;151.0744:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O;153.089:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O;179.1072:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C];193.123:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C][C];194.127:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C][C] 208.14632988 CNP0358295 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H12-H]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;135.08:[C9H12O-H]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FPHKZXINTNYLBB 644.5544862669303 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 11 49 723 723_CNP0358295 0.770966312142363
0.6622119925322528 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 796.0;696.0;1392.0;796.0;1056.0;1392.0;796.0;1492.0;796.0;696.0;1392.0;1392.0;1056.0;1392.0 2 83.0485:[C]([C])[C]([C])[C]=O;95.0496:[C]1[C][C][C]C([C]1)=O;95.0864:[C]1[C][C][C]([C])[C][C]1;99.0418:[C]([C])[C]([C][C]=O)[O];123.0805:[C]1[C][C][C]C([C]1[C][C])=O;127.0772:[C]([C])[C]([C]=O)[C]([C][C])[O];135.08:[C]1[C][C][C]2C([C]1[C][C][C]2)=O;138.0671:[C]1([C])[C][C][C]([C]([C])C1=O)[O];151.0744:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;153.089:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;179.1072:[C]1[C][C][C]2C([C]1[C][C]C2([C][C])[O])=O;183.1495:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O];193.123:[C]1[C][C][C]2C([C]1[C][C]([C])C2([C][C])[O])=O;194.127:[C]1[C][C][C]2C([C]1[C][C]([C])C2([C][C])[O])=O 208.14632988 CNP0362463 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H18O2-H]+;194.127:[C12H18O2]+ UHFFFAOYSA PDLKQXJZJXLNBA 600.8795809191713 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0362463 0.7402365398305203
0.6518584630567168 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 796.0;696.0;1392.0;796.0;1056.0;796.0;1404.0;796.0;696.0;1392.0;1404.0;1056.0;1392.0 2 83.0485:[C]([C])[C]1[C]([C])O1;95.0496:[C]1[C][C][C]2[C]([C]1)O2;95.0864:[C]1[C][C][C][C][C]1[C];123.0805:[C]([C])[C]1C([C][C])([C][C])O1;127.0772:[C]1[C][C][C]([C]([C]1)[O])[C][O];135.08:[C]1[C][C][C]2[C][C]1[C][C]3[C]2O3;138.0671:[C]1([C])[C][C]2[C]([C]([C])[C]1[O])O2;151.0744:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];153.089:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];179.1072:[C]1[C][C][C]2[C]([C]1[C][C]3C2([C][C])O3)[O];183.1495:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O];193.123:[C]1[C][C][C]2[C]([C]1[C]C3([C])C2([C][C])O3)[O];194.127:[C]1[C][C][C]2[C]([C]1[C]C3([C])C2([C][C])O3)[O] 208.14632988 CNP0370971 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H18O2]+H+;193.123:[C12H18O2-H]+;194.127:[C12H18O2]+ UHFFFAOYSA OCNPBDJCVJYMKL 591.4849693409291 83.0485_327.3;95.0496_344.5;95.0864_144.7;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0370971 0.70973819386059
1.0 InChI=1S/C18H20O5/c1-10(2)8-11(9-14(19)23-3)15-16(20)12-6-4-5-7-13(12)17(21)18(15)22/h4-7,10-11,22H,8-9H2,1-3H3 1408.0;1572.0;2120.0;448.0;448.0 2 95.0863:[C]([C])([C])[C][C]([C])[C];120.9806:[c]1[c]C([C]=C(C1=O)[O])=O;239.1264:[C]([C])([C])[C][C]([C]C(=O)O[C])[C]=C(C([c][c])=O)[O];261.0717:[c]1[c][c]c2c([c]1)C(C(=C([C][C]C(=O)O[C])C2=O)[O])=O;303.1096:[c]1[c][c]c2c([c]1)C(C(=C([C]([C][C][C])[C]C(=O)O[C])C2=O)[O])=O 316.13107374000003 CNP0404763 C18H20O5 95.0863:[C7H12-H]+;120.9806:[C6HO3]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PUYKVAACYDFUCQ 271.0320582717444 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0404763 1.0
0.9649949434489468 InChI=1S/C18H20O5/c1-9(2)6-16(21)23-18-13-7-12(11(5)19)14(20)8-15(13)22-17(18)10(3)4/h6-8,17-18,20H,3H2,1-2,4-5H3 2384.0;348.0;448.0 2 239.1264:C([C])([C])=[C]C(=O)O[C][C](C(=[C])[C])O[c][c][c][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])O[C]=O;303.1096:[C]([C])=[C]C(=O)O[C]1c2[c]c(C([C])=O)c([c]c2O[C]1C(=[C])[C])[O] 316.13107374000003 CNP0156715 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA REDXERMHTSALOL 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0156715 0.9817453284684032
0.9649949434489468 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C][C](C(=[C])[C])O[c][c][c][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])O[C]=O;303.1096:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])OC(C([C])=[C])=O 316.13107374000003 CNP0196751 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DECAFQNQVVPXBG 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0196751 0.9817444172294385
0.9649949434489468 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-14-8-15-13(7-12(14)11(5)19)16(20)17(22-15)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[c][c][c]O[C](C(=[C])[C])[C][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)O[C]=O)[O];303.1096:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)OC(C([C])=[C])=O)[O] 316.13107374000003 CNP0270390 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MQPDGBZIRCFSLD 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0270390 0.980821564416771
0.9649949434489468 InChI=1S/C18H20O5/c1-5-10(2)18(21)23-17-14-8-13(12(4)20)6-7-15(14)22-16(17)11(3)9-19/h5-8,16-17,19H,3,9H2,1-2,4H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C][C](C(=[C])[C][O])O[c][c][c];261.0717:[c]1[c]c([c]c2c1O[C](C(=[C])[C][O])[C]2O[C]=O)C([C])=O;303.1096:[c]1[c]c([c]c2c1O[C](C(=[C])[C][O])[C]2OC(C([C])=[C])=O)C([C])=O 316.13107374000003 CNP0279632 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UPSRXWDWIBMDPV 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0279632 0.9815841570259374
0.9646402471058776 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2396.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C]([c][c][c][O])[C](C(=[C])[C])[O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(c([c]c2O1)C([C])=O)[O])O[C]=O;303.1096:C(=[C])([C])[C]1[C](c2[c]c(c([c]c2O1)C([C])=O)[O])OC(C([C])=[C])=O 316.13107374000003 CNP0252782 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KVBOXPUNLWXDCR 261.4484316648701 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0252782 0.9812276794740104
0.9573885340337552 InChI=1S/C18H20O5/c1-17(2)5-10-11(6-17)18(3)7-12(19)13(18)8-4-9(15(20)21)16(22)23-14(8)10/h4,10-11,14H,5-7H2,1-3H3,(H,20,21) 796.0;1320.0;1756.0;696.0;448.0 2 95.0863:[C]1[C]C([C])([C])[C][C]1;120.9806:[C]1[C]=C([C]=O)C(=O)O[C]1;239.1264:[C]1([C]C([C])([C])[C][C]1[C][C])[C]OC([C]C([O])=O)=O;261.0717:C1=2[C]=C(C([O])=O)C(=O)O[C]1[C][C]([C])C3([C])[C]C(C23)=O;303.1096:C1=2[C]=C(C([O])=O)C(=O)O[C]1[C]3[C][C]([C])[C][C]3C4([C])[C]C(C24)=O 316.13107374 CNP0254502 C18H20O5 95.0863:[C7H12-H]+;120.9806:[C6HO3]+;239.1264:[C13H17O4+H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JMNIXMWRRYDXON 259.4829849449367 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0254502 0.966059087048349
0.9285629714070168 InChI=1S/C13H21ClN4O3/c1-8(2)15-12(20)16-9-3-5-17-10(7-9)11(19)18(6-4-14)13(17)21/h8-10H,3-7H2,1-2H3,(H2,15,16,20) 610.0;1058.0;448.0 2 239.1264:[C]1[C][C]([C][C]([C]=O)N1[C]=O)[N]C(=N[C]([C])[C])[O];261.0717:[C]([C]Cl)N1C([C]([C][C]([C])[N]C(=[N])[O])[N]C1=O)=O;303.1096:[C]1[C][C]([C][C]2C(N([C][C]Cl)C(N12)=O)=O)[N]C(=N[C][C])[O] 316.130218212 CNP0070743 C13H21ClN4O3 239.1264:[C11H17N3O3]+;261.0717:[C9H12ClN4O3+H]+H+;303.1096:[C12H18ClN4O3+H]+H+ UHFFFAOYSA AXXHYKFTPKYLOF 251.67033337537072 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0070743 0.9536543351927346
0.927895785809099 InChI=1S/C16H19N3O4/c1-3-10(2)14(16(22)23)18-13(20)8-19-9-17-12-7-5-4-6-11(12)15(19)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,18,20)(H,22,23)/p-1 2077.0;448.0;448.0 2 239.1264:[C]([C])[C]([C])[C](C(=O)[O])N=C([C]n[c]n[c][c])[O-];261.0717:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]C(=O)[O])[O-])c2=O;303.1096:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]([C]([C])[C])C(=O)[O])[O-])c2=O 316.13027963591 CNP0067474 C16H18N3O4- 239.1264:[C11H14N3O3+2H]+H+;261.0717:[C12H9N3O4+H]+H+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA MTODZIVDZDTPKB 251.4895046895178 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0067474 0.9616669071128013
0.927895785809099 InChI=1S/C16H19N3O4/c1-10(2)7-13(16(22)23)18-14(20)8-19-9-17-12-6-4-3-5-11(12)15(19)21/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/p-1 2077.0;448.0;448.0 2 239.1264:[C]([C])([C])[C][C](C(=O)[O])N=C([C]n[c]n[c][c])[O-];261.0717:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]C(=O)[O])[O-])c2=O;303.1096:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]([C][C][C])C(=O)[O])[O-])c2=O 316.13027963591 CNP0068837 C16H18N3O4- 239.1264:[C11H14N3O3+2H]+H+;261.0717:[C12H9N3O4+H]+H+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA FWCXVWNBMAPJFO 251.4895046895178 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0068837 0.9616669071128013
0.912045547599126 InChI=1S/C17H20N2O2S/c1-22-13-11-16(20)18-15-8-5-12-19(15)17(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20) 972.0;1025.0;372.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=[C]C(N2[C][C][C][C]2N=[C][C])=O;261.0717:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C]N=C([C]=[C][S])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C]=[C]C(N2[C][C][C][C]2N=C([C]=[C][S])[O])=O 316.12454888 CNP0149856 C17H20N2O2S 239.1264:[C15H14N2O]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA ZJGBZGLZDFRJRA 247.1935820033714 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0149856 0.952680805991373
0.912045547599126 InChI=1S/C17H20N2O2S/c1-22-13-11-17(21)19-12-5-8-15(19)18-16(20)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20) 972.0;1025.0;372.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[C]2[C][C][C]N2C([C])=O;261.0717:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][N]C([C]=[C][S])=O)[O];303.1096:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C]2[C][C][C]N2C([C]=[C][S])=O)[O] 316.12454888 CNP0230099 C17H20N2O2S 239.1264:[C15H14N2O]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA YLMPRYKWNQIADE 247.1935820033714 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0230099 0.9528943473529599
0.888713391622699 InChI=1S/C18H20O5/c1-20-14-11-6-9-22-15(11)17(21-2)16-13(14)12(19)10-18(23-16)7-4-3-5-8-18/h6,9H,3-5,7-8,10H2,1-2H3 808.0;2120.0;696.0;460.0 2 95.0863:[C]1[C][C][C][C]([C]1)[C];239.1264:[C]([C])C1([C][C])[C]C(c([c]O[C])c([c]O[C])O1)=O;261.0717:[c]1[c]c2c(c3C([C][C]([C])Oc3c(c2o1)O[C])=O)O[C];303.1096:[C]1[C][C][C]C2([C]1)[C]C(c3c(c4[c][c]oc4c(c3O2)O[C])[O])=O 316.13107374 CNP0232895 C18H20O5 95.0863:[C7H12-H]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BRIQYEOXBUCSFM 240.86981974516297 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0232895 0.9398920484075716
0.8884505598886662 InChI=1S/C18H20O5/c1-10(2)8-9-14-17(20)16-13(11(3)22-12(4)19)6-5-7-15(16)23-18(14)21/h5-8,11,20H,9H2,1-4H3 1256.0;1672.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:c1([c])[c]c([c]c(=O)o1)[O];261.0717:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)c(c([C])c(=O)o2)[O];303.1096:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)c(c([C][C]=[C][C])c(=O)o2)[O] 316.13107374 CNP0327264 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H2O3-H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YIOLLJGLSQKFKZ 240.79858391930887 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0327264 0.9390366298828403
0.8872735568939023 InChI=1S/C18H20O5/c1-11(2)8-9-14-17(21-4)16-13(10-22-12(3)19)6-5-7-15(16)23-18(14)20/h5-8H,9-10H2,1-4H3 1256.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1O[C])=O;261.0717:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C])c(=O)o2)O[C];303.1096:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C][C]=[C][C])c(=O)o2)O[C] 316.13107374 CNP0122666 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BUGSGHXLEHTUMA 240.4795783750461 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0122666 0.9388060874514181
0.8872735568939023 InChI=1S/C18H20O5/c1-11(2)8-9-13-17(21-4)16-14(22-10-12(3)19)6-5-7-15(16)23-18(13)20/h5-8H,9-10H2,1-4H3 1256.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1O[C])=O;261.0717:[c]1[c][c]c2c(c1O[C]C([C])=O)c(c([C])c(=O)o2)O[C];303.1096:[c]1[c][c]c2c(c1O[C]C([C])=O)c(c([C][C]=[C][C])c(=O)o2)O[C] 316.13107374000003 CNP0228451 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VWJHWNGWRRMJTG 240.4795783750461 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0228451 0.9373780171772779
0.887138729797621 InChI=1S/C18H20O5/c1-11(2)8-9-14-17(20)16-13(10-22-12(3)19)6-5-7-15(16)23-18(14)21-4/h5-8H,9-10H2,1-4H3 1268.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1=O)O[C];261.0717:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C])c(O[C])o2)=O;303.1096:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C][C]=[C][C])c(O[C])o2)=O 316.13107374000003 CNP0333914 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NZGURNQEJPJORD 240.4430359096301 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0333914 0.938316050606465
0.8863759541424604 InChI=1S/C11H19ClN7O2/c1-13-4-5-17-6-8-18(9-7-17)19(20)16-21-10-2-3-14-11(12)15-10/h2-3,13H,4-9H2,1H3,(H,16,20)/q+1 1785.0;786.0;1935.0;405.0 2 84.9589:Clc([n])n[c];239.1264:[c]1[c]c(n[c]n1)O[N][N+](N2[C][C]N([C])[C][C]2)=O;261.0717:[C]([C][N][C])[N][C][C][N][N+]([N]O[c]nc(Cl)[n])=O;303.1096:[c]1[c]c(nc(Cl)n1)O[N][N+](N2[C][C]N([C][C][N])[C][C]2)=O 316.12832694809003 CNP0252674 C11H19ClN7O2+ 84.9589:[C2ClN2-2H]+;239.1264:[C9H13N6O2+H]+H+;261.0717:[C7H13ClN7O2-H]+;303.1096:[C10H16ClN7O2+H]+H+ UHFFFAOYSA NBYPVCLGZFHKNQ 240.2362992538124 84.9589_713.6;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0252674 0.9298480900299989
0.883138515311409 InChI=1S/C18H20O5/c1-4-23-15(8-5-10(2)3)11-9-14(21)16-12(19)6-7-13(20)17(16)18(11)22/h5-7,9,15,19-20H,4,8H2,1-3H3 1320.0;2120.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[C][C];120.9806:c([c])([c]c([c][O])[C]=O)[O];261.0717:[C]([C])O[C]([C])C1=[C]C(c2c([c][c]c(c2C1=O)[O])[O])=O;303.1096:[c]1[c]c(c2C([C]=C([C]([C][C]=C([C])[C])O[C])C(c2c1[O])=O)=O)[O] 316.13107374000003 CNP0368099 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NNGQTDHFHPCQAZ 239.35884954390363 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0368099 0.937573971821926
0.8776663730374441 InChI=1S/C18H20O5/c1-12-7-5-3-2-4-6-8-13(19)11-14-15(20)9-10-16(21)17(14)18(22)23-12/h3,5-6,8-10,12,20-21H,2,4,7,11H2,1H3 696.0;2120.0;796.0;448.0 2 95.0863:[C]([C][C][C]=[C])=[C][C];239.1264:[C]([C][C])=[C][C][C]([C])OC(c(c([C])[c][O])[c][O])=O;261.0717:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)c([c][c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]=[C]C([C]c2c([c][c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 316.13107374 CNP0342977 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NBZHPTADTQFRIJ 237.87572356023512 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0342977 0.9362057119961464
0.8752466543075903 InChI=1S/C18H20O5/c1-12-5-2-7-14(19)8-4-9-15(20)11-13-6-3-10-16(21)17(13)18(22)23-12/h2-4,6-7,9-10,12,14,19,21H,5,8,11H2,1H3 1068.0;2132.0;2384.0;972.0;448.0 2 95.0863:[C]([C]=[C][C][C])[C][C];120.9806:[c]([c])c(c([c])[O])C(=O)[O];239.1264:[C]([C]=[C][C]([C][C]=[C])[O])[C]([C])OC([c]c([c])[O])=O;261.0717:[c]1[c][c]c(c(c1[C]C([C]=[C][C][C]([C])[O])=O)C(=O)[O])[O];303.1096:[C]1[C]=[C][C]([C][C]=[C]C([C]c2[c][c][c]c(c2C(=O)O[C]1)[O])=O)[O] 316.13107374 CNP0205045 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NIMIQOAJWDUION 237.2199022124441 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0205045 0.935582515760556
0.8691323947877482 InChI=1S/C18H20O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-6,8,10-12,20-21H,2,4,7,9H2,1H3 696.0;2384.0;796.0;448.0 2 95.0863:[C]([C][C][C]=[C])=[C][C];239.1264:[C]([C][C])=[C][C][C]([C])OC([c]c([c]c([c])[O])[O])=O;261.0717:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]=[C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 316.13107374 CNP0245565 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AGKSYPMAQRUJJY 235.5627418699737 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0245565 0.9317018025202383
0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,7,9-12,20-21H,2,4,6,8H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C]([C])[C][C][C]=[C][C];239.1264:[C]([C])[C]C([C]=[C][C][C]([C])OC([c]c([c])[O])=O)=O;261.0717:[C]([C]=[C]C([C])=O)[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]C([C]=[C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 316.13107374 CNP0194535 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA HRUOWSYFAVIOSJ 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0194535 0.9237642051228796
0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-7,10-12,20-21H,2,4,8-9H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C]([C])[C][C][C][C]=[C];239.1264:[C]([C])[C]C([C][C]=[C][C]([C])OC([c]c([c])[O])=O)=O;261.0717:[C](=[C][C]C([C])=O)[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]C([C][C]=[C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 316.13107374 CNP0334588 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RXRVALJSLSLFAG 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0334588 0.9245334653463774
0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-2-4-8-14(19)9-5-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2-4,7,10-12,20-21H,5-6,8-9H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C](=[C][C])[C][C][C][C];239.1264:[C](=[C][C][C]([C])OC([c]c([c])[O])=O)[C]C([C][C])=O;261.0717:[C]([C]=[C]c1[c]c([c]c(c1C(=O)O[C][C])[O])[O])[C][C]=O;303.1096:[C]1=[C][C][C]OC(c2c([C]=[C][C][C]C([C]1)=O)[c]c([c]c2[O])[O])=O 316.13107374 CNP0394571 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BMQBGEMEGZHZFL 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0394571 0.9234415057649136
0.8505148947692235 InChI=1S/C18H20O5/c1-10(2)15-17(23-18(3,4)22-15)14-12(20-5)8-6-11-7-9-13(19)21-16(11)14/h6-9,15,17H,1H2,2-5H3 2296.0;696.0;448.0 2 239.1264:C(=[C])([C])[C]1[C](c(c([c])O[C])[c]o)OC([C])([C])O1;261.0717:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[C]3[C]O[C]([C])O3;303.1096:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[C]3[C]([C]=[C])OC([C])([C])O3 316.13107374000003 CNP0113280 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BKRYCKWZMMOWRA 230.51680252007876 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0113280 0.9233144278543928
0.8416243024395925 InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3 1584.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[C][c];261.0717:[c]1[c]c([c]c(c1[O])-c2[c]c([c]o2)[C]([C])OC([C])=O)[O];303.1096:[c]1[c]c([c]c(c1[O])-c2[c]c([c]o2)[C]([C][C]=[C][C])OC([C])=O)[O] 316.13107374000003 CNP0302130 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IMZVJDUASUPZQK 228.10716698172388 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0302130 0.9117079116948067
0.840944018856133 InChI=1S/C18H20O5/c1-10(2)4-9-13-14(11-5-7-12(19)8-6-11)15(20)16(21)17(22)18(13)23-3/h4-8,19-22H,9H2,1-3H3 1672.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];261.0717:[c]1[c]c([c][c]c1[O])-c2c([C])c(c(c(c2[O])[O])[O])O[C];303.1096:[c]1[c]c([c][c]c1[O])-c2c([C][C]=[C][C])c(c(c(c2[O])[O])[O])O[C] 316.13107374000003 CNP0267275 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA TYQDIMAUEKKDNH 227.9227883218904 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0267275 0.9114606377299663
0.8385759451529311 InChI=1S/C17H20N2O2S/c1-12-13(2)22-16(18-12)19-15(20)17(8-10-21-11-9-17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,19,20) 1734.0;1545.0;1286.0;448.0 2 84.9589:N(=[C][O])[c]s;239.1264:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)[C]=N[c]n[c][C];261.0717:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)C(=Nc([n])s)[O];303.1096:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)C(=Nc3n[c]c([C])s3)[O] 316.12454888 CNP0217680 C17H20N2O2S 84.9589:[C2HNOS-2H]+;239.1264:[C15H15N2O]+;261.0717:[C13H14N2O2S-H]+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA ISNLOOVQOMGQHB 227.2809644319724 84.9589_713.6;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0217680 0.9131887285342735
0.8349971172708343 InChI=1S/C14H16N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10H,5-8H2,1H3 1406.0;1263.0;405.0 2 239.1264:[C]([C]N([C][C][C])c1nc(nn1[C])N(=O)=O)[C][n];261.0717:[c]([c][c]c=O)[c][C]([C])[C][N]c1nc(nn1[C])N(=O)=O;303.1096:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)c4nc(nn4)N(=O)=O)c12)=O 316.128388372 CNP0264222 C14H16N6O3 239.1264:[C9H13N6O2+H]+H+;261.0717:[C11H11N5O3]+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA JEDVNCJILNDFJP 226.3109873448873 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0264222 0.9392896517447085
0.8257506965285899 InChI=1S/C18H20O5/c1-18-8-11-10(13(19)7-14(21-2)16(11)20)6-12(18)9-4-5-15(18)23-17(9)22-3/h6-7,9,15,17H,4-5,8H2,1-3H3 1056.0;1920.0;1504.0;448.0 2 120.9806:[C]1=[C]C([C]=C(C1=O)[O])=O;239.1264:[C]1[C][C][C](O[C])O[C]1[C]([C])[C][C]C([C]O[C])=O;261.0717:[C]([C])([C]=[C]C1=C([C])C(C(=[C]C1=O)O[C])=O)[C](O[C])[O];303.1096:[C]1[C][C]2C3=[C]C4=C([C][C]3[C]1O[C]2O[C])C(C(=[C]C4=O)O[C])=O 316.13107374000003 CNP0123094 C18H20O5 120.9806:[C6HO3]+;239.1264:[C13H18O4]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YUSQMBTTXHDJRO 223.80491089947031 120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0123094 0.8971553567930372
0.8238517958242135 InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 1506.0;1113.0;448.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]N2[C][C]c([c][C]2)c([c][N])[C]=O;261.0717:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c(c([N])s2)C(=O)[O];303.1096:[c]1[c][c][c]c([c]1)[C]N2[C][C]c3c([C]2)sc(c3C(=O)O[C])[N] 316.12454888 CNP0132560 C17H20N2O2S 239.1264:[C15H15N2O]+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA PFENFDGYVLAFBR 223.29024793310955 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0132560 0.9035926674528101
0.8164583595183905 InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 2296.0;896.0;448.0 2 239.1264:[C]([C])([C])C(=O)OC([C])([C])[C]1[C]c(c([c])O1)[c]o;261.0717:[c]1[c]c2[c][c]c(=O)oc2c3[C][C]([C]([C])O[C]=O)Oc13;303.1096:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])OC([C][C])=O)Oc13 316.13107374000003 CNP0203967 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JBQHVGSHZLWWDC 221.28638967344125 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0203967 0.9021418551908287
0.8164583595183905 InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 2296.0;896.0;448.0 2 239.1264:[C]([C])([C])C(=O)O[C]1[C]c(c([c])OC1([C])[C])[c]o;261.0717:[c]1[c]c2[c][c]c(=O)oc2c3[C][C]([C]([C])Oc13)O[C]=O;303.1096:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])Oc13)OC([C][C])=O 316.13107374000003 CNP0287511 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PKHNHXIOSSYBJU 221.28638967344125 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0287511 0.9023642877966888
0.8145121214418684 InChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20) 348.0;448.0 2 261.0717:[c]1[c]c2c([C])c([C]C(=O)[O])c(=O)oc2c([C])c1O[C];303.1096:[c]1[c]c2c([C])c([C]C(=O)[O])c(=O)oc2c([C])c1O[C][C]=[C][C] 316.13107374 CNP0224584 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RYTMCPUAVMNKLA 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0224584 0.9012689086014678
0.8145121214418684 InChI=1S/C18H20O5/c1-5-10(2)18(21)22-9-11(3)16-7-13-6-14(12(4)19)15(20)8-17(13)23-16/h5-6,8,16,20H,3,7,9H2,1-2,4H3 348.0;448.0 2 261.0717:C(=[C])([C]O[C]=O)[C]1[C]c2[c]c(C([C])=O)c([c]c2O1)[O];303.1096:C([C])(=[C])C(=O)O[C]C(=[C])[C]1[C]c2[c]c(C([C])=O)c([c]c2O1)[O] 316.13107374000003 CNP0246807 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DZHQVWBZRCOUHU 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0246807 0.9005929196149804
0.8145121214418684 InChI=1S/C18H20O5/c1-11(2)7-8-22-13-5-6-14-12(3)15(10-17(19)21-4)18(20)23-16(14)9-13/h5-7,9H,8,10H2,1-4H3 348.0;448.0 2 261.0717:[c]1[c]c([c]c2c1c([C])c([C]C(=O)O[C])c(=O)o2)O[C];303.1096:[c]1[c]c([c]c2c1c([C])c([C]C(=O)O[C])c(=O)o2)O[C][C]=[C][C] 316.13107374 CNP0374582 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SIPRKAZSAVZCAH 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0374582 0.900833404977102
0.8138337631084189 InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3 1856.0;1044.0;448.0 2 239.1264:[C]1([C])[C]2C(=O)O[C]1[C]([C]([C]([C])C([C])=O)[C]2[C])[O];261.0717:[C]1=[C]C(C2([C])[C]3[C][C]([C]([C]2C1([C])[C]=O)[O])OC3=O)=O;303.1096:[C]1=[C]C(C2([C])C1=[C]C(C3([C])[C]4[C]([C])[C]([C]([C]23)[O])OC4=O)=O)=O 316.13107374000003 CNP0173032 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CHTGFNQFMFSMRT 220.57503990631403 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0173032 0.8901164727185675
0.807850874672839 InChI=1S/C18H20O5/c1-10(2)9-22-15-7-6-13-11(3)14(8-16(19)21-5)18(20)23-17(13)12(15)4/h6-7H,1,8-9H2,2-5H3 360.0;448.0 2 261.0717:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1[O];303.1096:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C]=[C] 316.13107374 CNP0164358 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NBABXPOMTZGRIX 218.95348533920856 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0164358 0.8979981413463072
0.8076895366858449 InChI=1S/C17H20N2O2S/c1-17(21)9-10-18-14(13-8-5-11-22-13)15(17)19-16(20)12-6-3-2-4-7-12/h2-8,11,14-15,18,21H,9-10H2,1H3,(H,19,20) 1645.0;1201.0;448.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=N[C]2[C]([c][c])[N][C][C]C2([C])[O];261.0717:[c]1[c][c][c]c([c]1)C(=N[C]([C]c2[c][c][c]s2)[C][O])[O];303.1096:[c]1[c][c][c]c([c]1)C(=N[C]2[C](c3[c][c][c]s3)[N][C][C][C]2[O])[O] 316.12454888 CNP0111411 C17H20N2O2S 239.1264:[C15H16N2O-H]+;261.0717:[C14H12NO2S+2H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA BHMZADBTGRCRBW 218.90975757251616 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0111411 0.8988234825308814
0.7874711057948711 InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3 696.0;1244.0;696.0;448.0 2 95.0863:[C]1[C][C][C]=[C][C]1[C];120.9806:[C]1=[C][C](O[C]=[C])OC1=O;261.0717:C1([C])=[C][C](O[C]=C2[C]3[C]C([C])=[C][C]3OC2=O)OC1=O;303.1096:[C]1[C][C]C=2[C][C]3C(=[C]O[C]4[C]=C([C])C(=O)O4)C(=O)O[C]3C2[C]1 316.13107374 CNP0194893 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KHSREFIWULNDAB 213.4299146331105 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0194893 0.8775357085637124
0.7848067761847694 InChI=1S/C18H20O5/c1-18(2)13(21-3)9-12-14(17(20)22-4)15(19)10-7-5-6-8-11(10)16(12)23-18/h5-8,13,19H,9H2,1-4H3 2296.0;1168.0;448.0 2 239.1264:[c]([c])c(c([c][C][C]([C]([C])[C])O[C])C(=O)O[C])[O];261.0717:[c]1[c][c]c2c([c]1)c(c([C][C][O])c(c2[O])C(=O)O[C])[O];303.1096:[c]1[c][c]c2c([c]1)c3c([C][C]([C]([C])O3)O[C])c(c2[O])C(=O)O[C] 316.13107374 CNP0410705 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KORNYTURBLTMIL 212.70779589497027 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0410705 0.8876380039024852
0.7752241110296597 InChI=1S/C19H16N4O/c1-23(2)19-15-13(24)7-8-20-16(15)17-14-11(9-21-18(14)19)10-5-3-4-6-12(10)22-17/h3-6,9,20H,7-8H2,1-2H3 2120.0;1629.0;405.0 2 239.1264:[C]([C])[N]c1[c]c(c2c3c([C]=N2)[c][c]nc31)N([C])[C];261.0717:[C]1[C]C(c2c(c3c4c([C]=Nc4c2[N][C])c([c])[c]n3)[N]1)=O;303.1096:[c]1[c][c]c2c3[C]=Nc4c3c(c5c(C([C][C][N]5)=O)c4[N][C])nc2[c]1 316.132411132 CNP0323495 C19H16N4O 239.1264:[C14H12N4+2H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA IBUTUOVTDKWFQG 210.110586434252 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0323495 0.8907656108878789
0.7704787145665618 InChI=1S/C18H20O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h7,9-10H,4-6,8H2,1-3H3 1224.0;1772.0;696.0;448.0 2 95.0863:[C]1[C][C][c][c][C]1[C];120.9806:c1([C]O[C]=O)[c]o[c][c]1;261.0717:C([C])(=O)O[C]c1[c]oc2c1c([C]=O)[c]c([C])c2O[C];303.1096:[C]1[C][C]c2c([C]1)c([C]=O)c3c([C]OC([C])=O)[c]oc3c2O[C] 316.13107374000003 CNP0409570 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JGZFQFJWEJLXHI 208.8244318635431 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0409570 0.8791878434228435
0.7673400920148858 InChI=1S/C18H20O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9,14-15H,5H2,1-4H3 448.0;448.0 2 261.0717:C1([C])=[C]C2=[C]C(C3([C])[C](C2=[C]O1)[C]([C]=O)C(=O)O3)=O;303.1096:[C]([C])([C])C([C]1[C]2C3=[C]OC([C])=[C]C3=[C]C(C2([C])OC1=O)=O)=O 316.13107374000003 CNP0236177 C18H20O5 261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MZMGICPQNSXAGE 207.97376453322423 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0236177 0.8671559789504655
0.7481184598309829 InChI=1S/C18H20O5/c1-22-13-7-12(8-17(20)21)18-14(19)10-15(23-16(18)9-13)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,20,21) 2120.0;1684.0;460.0 2 239.1264:[c]([c])[C]([C])OC=1[C][C]([C][C]([C]C(=O)[O])[C]1)O[C];261.0717:[c]([c])[c][C]1[C]C(C=2[C]([C][C]([C]C2O1)[O])[C]C(=O)[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C]2[C]C(C=3[C]([C][C]([C]C3O2)[O])[C]C(=O)[O])=O 316.13107374000003 CNP0212588 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XRCZQBCGHHTFEK 202.76408599907865 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0212588 0.8652482961477945
0.7475664980774511 InChI=1S/C18H20O5/c1-18(2)8-13(20)17-11(7-16(21)23-15(17)9-18)10-4-5-12(19)14(6-10)22-3/h4-6,11,19H,7-9H2,1-3H3 1244.0;696.0;448.0 2 120.9806:[C]1[C]C(=O)O[C]=C1[C]=O;261.0717:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]C(=O)OC([C])=C2[C]=O;303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]C(=O)OC=3[C][C]([C])[C]C(C23)=O 316.13107374 CNP0216561 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA FRZCCMRZTWHQLO 202.61448666893165 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0216561 0.865586062257138
0.7475664980774511 InChI=1S/C18H20O5/c1-18(2)8-13(20)17-11(7-16(21)23-15(17)9-18)10-4-5-14(22-3)12(19)6-10/h4-6,11,19H,7-9H2,1-3H3 1244.0;696.0;448.0 2 120.9806:[C]1[C]C(=O)O[C]=C1[C]=O;261.0717:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]C(=O)OC([C])=C2[C]=O;303.1096:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]C(=O)OC=3[C][C]([C])[C]C(C23)=O 316.13107374 CNP0278096 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DQVILTBLSGVXCC 202.61448666893165 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0278096 0.8658414087480584
0.7378158061343361 InChI=1S/C19H16N4O/c1-12-18-15(14-6-2-3-7-16(14)23-18)9-17(22-12)19(24)21-11-13-5-4-8-20-10-13/h2-10,23H,11H2,1H3,(H,21,24) 2650.0;1672.0;448.0 2 239.1264:[c]1[c][c]c2c([c][c]C([N][C][c])=O)c([c][C])nc2[c]1;261.0717:[c]1[c][c]n[c]c1[C][N]C(c2[c]c3c([c])[c]nc3[c]n2)=O;303.1096:[c]1[c][c]c2c3[c]c(C([N][C]c4[c][c][c]n[c]4)=O)n[c]c3nc2[c]1 316.132411132 CNP0384954 C19H16N4O 239.1264:[C15H12N2O+2H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA CVNHGPIVIJJMPQ 199.97173656201545 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0384954 0.8633130441720902
0.7319128380740236 InChI=1S/C17H20N2O2S/c1-14-7-9-16(10-8-14)22(20,21)19-12-3-2-6-17(19)15-5-4-11-18-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3 1834.0;653.0;448.0 2 95.0863:[C]([C][C][C][c][c])[C];261.0717:[c]1[c][c]n[c]c1[C][N]S(c2[c][c]c([C])[c][c]2)(=O)=O;303.1096:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)S(c3[c][c][c][c][c]3)(=O)=O 316.12454888 CNP0158692 C17H20N2O2S 95.0863:[C7H10]+H+;261.0717:[C13H12N2O2S]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA MIIOCWLCCUPFRX 198.3718429787166 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0158692 0.8584691486986135
0.7239376753396126 InChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3 1651.0;696.0;448.0 2 95.0863:[C]1[C][C][c]c([C]1)[c];261.0717:c1([C])[c]c(c2[c][c]c(=O)oc2[c]1)O[C]([C])C(=O)O[C];303.1096:[C]1[C][C]c2c([C]1)c(=O)oc3[c][c][c]c(c23)O[C]([C])C(=O)O[C] 316.13107374000003 CNP0285046 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZWNAXHWQBFOLGY 196.21031820775707 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0285046 0.853200994320581
0.7235880880096569 InChI=1S/C18H20O5/c1-4-10-18-9(8-11(19)21-10)16(2)6-5-7-17(3)13(16)12(14(18)23-18)22-15(17)20/h4,8,10,12-14H,1,5-7H2,2-3H3 1392.0;1244.0;1044.0;448.0 2 95.0863:[C]([C][C])[C]([C])[C]=[C];120.9806:[C]1=[C]C(=O)O[C]C12[C]O2;261.0717:C12=[C]C(=O)O[C]C13[C]([C]4[C](C2([C])[C])[C]([C])C(=O)O4)O3;303.1096:[C](=[C])[C]1C23C(=[C]C(=O)O1)[C]4[C][C][C]C5([C])[C]4[C]([C]2O3)OC5=O 316.13107374000003 CNP0370879 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OBPLASPAQYLOAL 196.11556883417344 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0370879 0.8436276163238668
0.7230546878254164 InChI=1S/C17H20N2O2S/c1-11(2)14-9-16-13(4)18-19(17(16)10-14)22(20,21)15-7-5-12(3)6-8-15/h5-8,14H,1,9-10H2,2-4H3 1774.0;696.0;448.0 2 95.0863:[c]([C])c1[C][C][C][c]1;261.0717:[c]1[c][c][c][c]c1S(n2c3[C][C][C]c3c([C])n2)(=O)=O;303.1096:[c]1[c]c([C])[c][c]c1S(n2c3[C][C]([C]c3c([C])n2)[C]=[C])(=O)=O 316.12454888 CNP0364429 C17H20N2O2S 95.0863:[C7H8+2H]+H+;261.0717:[C13H12N2O2S]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA JGBFYSBLLQUYAU 195.97100028435625 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0364429 0.8479604153120233
0.7220442593586476 InChI=1S/C18H20O5/c1-9-10(2)18(12-4-6-14(20)16(22)8-12)23-17(9)11-3-5-13(19)15(21)7-11/h3-10,17-22H,1-2H3 1932.0;696.0;448.0 2 95.0863:[C]([C])([C][C])[C][c][c];261.0717:[c]1[c]c([c]c(c1[O])[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C])[C](c3[c][c]c(c([c]3)[O])[O])O2 316.13107374000003 CNP0202456 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UOYOHSSZOSFAOQ 195.6971417772715 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0202456 0.8507275553373017
0.7196097107350031 InChI=1S/C18H20O5/c1-10-12-7-11-5-6-18(2,3)23-14(11)9-15(12)22-17(20)13(10)8-16(19)21-4/h7,9H,5-6,8H2,1-4H3 1932.0;708.0;448.0 2 95.0863:[C]([C][c][c])[C]([C])[C];261.0717:c1([C])c2[c]c([C])c([c]c2oc(c1[C]C(=O)O[C])=O)[O];303.1096:[C]1[C]c2[c]c3[c]c([C]C(=O)O[C])c(=O)oc3[c]c2OC1([C])[C] 316.13107374 CNP0368556 C18H20O5 95.0863:[C7H11]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KMPNOBRBBQHNRK 195.0373010528425 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0368556 0.8522734446780077
0.7195379443673489 InChI=1S/C18H20O5/c1-4-21-16(19)8-12-9-17(20)22-15-10-14-11(7-13(12)15)5-6-18(2,3)23-14/h7,9-10H,4-6,8H2,1-3H3 1944.0;708.0;448.0 2 95.0863:[C]([C][c][c])[C]([C])[C];261.0717:[C]([C])OC([C]c1[c]c(=O)oc2[c]c(c([C])[c]c12)[O])=O;303.1096:[C]1[C]c2[c]c3c([C]C(=O)O[C])[c]c(=O)oc3[c]c2OC1([C])[C] 316.13107374 CNP0298987 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YKYOETIMUPIHCT 195.0178500665025 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0298987 0.8518757563045125
0.7162094914360354 InChI=1S/C18H20O5/c1-10-4-2-3-5-12-17(21)23-16(18(12)9-22-18)15-11(8-10)13(19)6-7-14(15)20/h4,6-7,12,16,19-20H,2-3,5,8-9H2,1H3 796.0;796.0;448.0 2 95.0863:[C]([C][C]=C([C])[C])[C];261.0717:[C]([C])[C]1C(=O)O[C](c2c([C])c([c][c]c2[O])[O])C31[C]O3;303.1096:[C]1[C][C]=[C][C]c2c([c][c]c(c2[C]3C4([C]O4)[C]([C]1)C(=O)O3)[O])[O] 316.13107374 CNP0370776 C18H20O5 95.0863:[C7H12-H]+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SYMBLPUAYBNDCM 194.115732617668 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0370776 0.8508490901495004
0.7139663962702925 InChI=1S/C19H16N4O/c24-19(12-5-6-17-18(9-12)21-11-20-17)23-8-7-16-14(10-23)13-3-1-2-4-15(13)22-16/h1-6,9,11,22H,7-8,10H2,(H,20,21) 1324.0;1977.0;653.0 2 239.1264:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C(c([c])[c])=O;261.0717:[c]([c])c1[c]c([C][N]C(c2[c][c]c3c([c]2)n[c]n3)=O)[c]n1;303.1096:[c]1[c][c]c2c([C][N]C(c3[c][c]c4c([c]3)n[c]n4)=O)c([C])nc2[c]1 316.132411132 CNP0247973 C19H16N4O 239.1264:[C15H13N2O+H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA RMZSGBVUWAUOBO 193.50778191799725 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0247973 0.8552779603318893
0.7033905797632722 InChI=1S/C18H20O5/c1-8-7-10(21-5)16(22-6)12-11(8)17-13(15(20)14(12)19)18(3,4)9(2)23-17/h7,9H,1-6H3 1416.0;1932.0;1144.0;448.0 2 95.0863:[C]([C])C([C])([C])[C]=[C];120.9806:[c]1[c]C(=[C]C(C1=O)=O)[O];261.0717:[c]1[c]c(c(c2c1C(=[C]C(C2=O)=O)O[C][C])O[C])O[C];303.1096:[c]1[c]c(c(c2c1C3=C(C(C2=O)=O)C([C])([C])[C]([C])O3)O[C])O[C] 316.13107374000003 CNP0272799 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6O3]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CHPHSYLPBKNVHO 190.64139660219527 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0272799 0.845332035712849
0.6985008890710194 InChI=1S/C18H20O5/c1-8(2)10-7-11(20-4)13-14-12(10)15(21-5)9(3)16(22-6)17(14)23-18(13)19/h7-8H,1-6H3 2648.0;896.0;448.0 2 120.9806:c1([c]O[C])[c][c]OC1=O;261.0717:[c]1[c]c(c2c3c1c([c]c(c3OC2=O)O[C])O[C])O[C];303.1096:[C]([C])c1[c]c(c2c3c1c(c([C])c(c3OC2=O)O[C])O[C])O[C] 316.13107374000003 CNP0243893 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DRCIWMAHWABTKN 189.3161336695618 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0243893 0.8380181304933053
0.6973482920787961 InChI=1S/C18H20O5/c1-10(2)16-17(21-5)13-8-12(6-7-15(13)23-16)14(19)9-22-18(20)11(3)4/h6-8,11H,1,9H2,2-5H3 696.0;448.0 2 261.0717:[c]1[c]c([c]c2c1o[c]c2O[C])C([C]OC([C][C])=O)=O;303.1096:[c]1[c]c([c]c2c1oc([C]=[C])c2O[C])C([C]OC([C]([C])[C])=O)=O 316.13107374000003 CNP0165229 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CGVQDIVBYFHILP 189.0037429344017 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0165229 0.8389508443939305
0.6973482920787961 InChI=1S/C18H20O5/c1-9(2)17-16(19)13-7-12(11(5)22-18(20)10(3)4)14(21-6)8-15(13)23-17/h7-8,11H,3H2,1-2,4-6H3 696.0;448.0 2 261.0717:[C]([C])=C1C(c2[c]c([C]([C])O[C]=O)c([c]c2O1)O[C])=O;303.1096:[C]([C])=C1C(c2[c]c([C]([C])OC(C(=[C])[C])=O)c([c]c2O1)O[C])=O 316.13107374000003 CNP0210864 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QCQSZSJHQUUPDV 189.0037429344017 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0210864 0.8410786257428117
0.6949137434551518 InChI=1S/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3 708.0;448.0 2 261.0717:c12[c]c([c]c(c1c(c([C]=O)c([c]2)O[C])O[C])O[C])[O];303.1096:[C](=[C])C(c1c([c]c2[c]c([c]c(c2c1O[C])O[C])O[C])O[C])=O 316.13107374 CNP0316546 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZMZIJISGTULHCL 188.34390220997275 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0316546 0.8373362316118006
0.6949137434551518 InChI=1S/C18H20O5/c1-5-6-10-7-14(20)22-17-15(10)12(21-4)8-13-16(17)11(19)9-18(2,3)23-13/h7-8H,5-6,9H2,1-4H3 708.0;448.0 2 261.0717:[C]([C])[C]c1[c]c(=O)oc2c1c([c]c(c2[C]=O)[O])O[C];303.1096:[C]([C])c1[c]c(=O)oc2c1c([c]c3c2C([C]C([C])([C])O3)=O)O[C] 316.13107374000003 CNP0387333 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ABYUGVJPSYHIQF 188.34390220997275 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0387333 0.8379915526829103
0.6882683248647795 InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 2034.0;2449.0;1977.0;653.0 2 95.0863:[c]([c])c([C])[c][C][C];239.1264:[c]([c])[c][c]nC([C]N1[C][C]c([c][c])c([c][c])[C]1)=O;261.0717:[c]1[c][c]c2c([c]1)n(c(C#N)n2)C([C][N][C]c([c][c])[c])=O;303.1096:[c]1[c][c]c([C])c([c]1)[C][N][C]C(n2c3[c][c][c][c]c3nc2C#N)=O 316.132411132 CNP0009927 C19H16N4O 95.0863:[C7H8+2H]+H+;239.1264:[C15H15N2O]+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA BQOZGVUGFRSHPA 186.5427807313468 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0009927 0.8370015136233764
0.6882683248647795 InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 2034.0;2449.0;1977.0;653.0 2 95.0863:[c]([c])c([C])[c][C][C];239.1264:[c]([c])[c][c]n[C]C(N1[C][C]c([c][c])c([c][c])[C]1)=O;261.0717:[c]1[c][c]c2c([c]1)n([C]C([N][C]c([c][c])[c])=O)c(C#N)n2;303.1096:[c]1[c][c]c([C])c([c]1)[C][N]C([C]n2c3[c][c][c][c]c3nc2C#N)=O 316.132411132 CNP0300087 C19H16N4O 95.0863:[C7H8+2H]+H+;239.1264:[C15H15N2O]+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA LPRNUUPBTWJJNE 186.5427807313468 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0300087 0.8367156632164764
0.6879508423831608 InChI=1S/C18H20O5/c1-3-5-11-8-14-12-6-4-7-13(12)18(20)23-16(14)9-15(11)22-10-17(19)21-2/h8-9H,3-7,10H2,1-2H3 1684.0;908.0;448.0 2 95.0863:[C]([C])[C]c([c])[c][c];261.0717:[C]1[C][C]c2c1c3[c][c]c([c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]([C])c1[c]c2c3[C][C][C]c3c(=O)oc2[c]c1O[C]C(=O)O[C] 316.13107374000003 CNP0158484 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OQEAZNIWKIDSGU 186.4567328008885 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0158484 0.8337207878890727
0.6775366445071276 InChI=1S/C18H20O5/c1-10-6-13(18(21)11(2)17(10)20)5-3-4-12-7-15-16(8-14(12)19)23-9-22-15/h6-8,19-21H,3-5,9H2,1-2H3 1572.0;1268.0;1572.0;448.0 2 95.0863:[C][C][C][c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C][c]c([c][c][O])[O])c1[c]c2c([c]c1[O])O[C]O2;303.1096:[C]([C][C]c1[c][c]c(c([C])c1[O])[O])c2[c]c3c([c]c2[O])O[C]O3 316.13107374 CNP0138582 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MSGWUGYJMGYNEW 183.634151315298 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0138582 0.8250171782968581
0.6767965259058264 InChI=1S/C18H20O5/c1-11-6-13(16(21-2)8-14(11)19)5-3-4-12-7-17-18(9-15(12)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3 1572.0;1268.0;1584.0;448.0 2 95.0863:[C][C][C][c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C][c]c([c][c][O])[O])c1[c]c2c([c]c1[O])O[C]O2;303.1096:[C]([C][C]c1[c][c]c([c]c1O[C])[O])c2[c]c3c([c]c2[O])O[C]O3 316.13107374 CNP0109792 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DBMRXJCQGMLFET 183.4335554474221 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0109792 0.8245523748406847
0.6767965259058264 InChI=1S/C18H20O5/c1-11-6-12(14(19)8-16(11)21-2)4-3-5-13-7-17-18(9-15(13)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3 1572.0;1268.0;1584.0;448.0 2 95.0863:[C]([C][C])[c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C]c1[c]c2c([c]c1[O])O[C]O2)[c]c([c][c][O])[O];303.1096:[C]([C][C]c1[c]c2c([c]c1[O])O[C]O2)c3[c][c]c([c]c3[O])O[C] 316.13107374 CNP0404169 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA FJKDKGIGQHDXSZ 183.4335554474221 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0404169 0.8245187849040944
0.676665169357134 InChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3 2144.0;972.0;448.0 2 95.0863:[C](=[C][c][c])[C]([C])[C];261.0717:[C]([C][C][O])c1[c]c(c2c([c]c(c([C])c2o1)[O])O[C])=O;303.1096:[C]([C][C][O])c1[c]c(c2c([c]c3c([C]=[C][C]([C])O3)c2o1)O[C])=O 316.13107374 CNP0130118 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YMUXHGHBMNSFNG 183.39795361166256 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0130118 0.8290445118809409
0.6740423994850661 InChI=1S/C18H20O5/c19-14-8-6-10(9-15(14)20)5-7-13-16(21)11-3-1-2-4-12(11)17(22)18(13)23/h6,8-9,19-23H,1-5,7H2 1244.0;696.0;696.0 2 120.9806:[c]1[c]c([c]c(c1[O])[O])[O];261.0717:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2c([c][c]c(c2[O])[O])[O];303.1096:[C]([C])c1c([C])c(c([C][C]c2[c][c]c(c([c]2)[O])[O])c(c1[O])[O])[O] 316.13107374000003 CNP0371250 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H18O5]+H+ UHFFFAOYSA WIAOOJALMLCRFP 182.68709889486288 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0371250 0.8218006251838342
0.6730676381341916 InChI=1S/C18H20O5/c1-8-7-9-11(14(22)12(8)20)18(4)6-5-10(19)17(2,3)16(18)15(23)13(9)21/h7,20,22-23H,5-6H2,1-4H3 2120.0;1144.0;448.0 2 120.9806:c([c])([c]c([c][O])[O])[C]=O;261.0717:[C]([C][C]=O)C1([C])c2c([c][c]c(c2[O])[O])C(C(=[C]1)[O])=O;303.1096:[C]1[C]C(C([C])([C])C2=C(C(c3[c][c]c(c(c3C12[C])[O])[O])=O)[O])=O 316.13107374000003 CNP0190241 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PWQUKZGPBFDVIH 182.4229073196116 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0190241 0.8284825271408703
0.6717856693923623 InChI=1S/C18H20O5/c1-8-6-5-7-10-11(8)15-13(17(20)22-10)12(9(2)21-15)14(19)16-18(3,4)23-16/h5-7,9,12-13,15-16H,1-4H3 2132.0;1156.0;448.0 2 120.9806:c1([c])[c][C]([C]C(=O)O1)[O];261.0717:[c]1[c][c]c2c([c]1)[C]3[C]([C]([C]([C])O3)C([C][O])=O)C(=O)O2;303.1096:[c]1[c][c]c2c([c]1)[C]3[C]([C]([C]([C])O3)C([C]4C([C])([C])O4)=O)C(=O)O2 316.13107374000003 CNP0346369 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WFKRAFSBECAXFR 182.0754526928736 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0346369 0.8249469048314968
0.6641623642526749 InChI=1S/C19H16N4O/c20-11-13-6-7-16-17(10-13)22-18(21-16)15-8-9-23(12-15)19(24)14-4-2-1-3-5-14/h1-7,10,15H,8-9,12H2,(H,21,22) 2449.0;1977.0;653.0 2 239.1264:[c]([c])[c]c([c][c])C(N1[C][C][C]([C]1)[c]n[c][c][c])=O;261.0717:[c]([c])c([c])C([N][C][C]c1nc2[c][c]c([c]c2n1)C#N)=O;303.1096:[c]1[c][c][c]c([c]1)C([N][C][C]([C])c2nc3[c][c]c([c]c3n2)C#N)=O 316.132411132 CNP0062594 C19H16N4O 239.1264:[C15H14N2O]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA RWXBVPUOYISHGR 180.0092926100305 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0062594 0.8348278989594392
0.661607637628182 InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-14-7-11(3)8-15-17(14)12-5-4-6-13(12)18(20)23-15/h7-8,10H,4-6,9H2,1-3H3 908.0;448.0 2 261.0717:[C]1[C][C]c2c1c3c([c][c][c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]1[C][C]c2c1c3c([c]c([C])[c]c3oc2=O)O[C]C(=O)O[C][C] 316.13107374000003 CNP0157732 C18H20O5 261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA GFWJBOBNAWTOQM 179.31687979467256 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0157732 0.8197777838104467
0.661607637628182 InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-15-8-7-13-12-5-4-6-14(12)18(20)23-17(13)11(15)3/h7-8,10H,4-6,9H2,1-3H3 908.0;448.0 2 261.0717:[C]1[C][C]c2c1c3[c][c]c([c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]1[C][C]c2c1c3[c][c]c(c([C])c3oc2=O)O[C]C(=O)O[C][C] 316.13107374000003 CNP0356271 C18H20O5 261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JVFGOVGADBUNEC 179.31687979467256 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0356271 0.8200775978924226
0.6587414770969832 InChI=1S/C17H20N2O2S/c1-10-5-7-12(8-6-10)22(20,21)19-14-9-13-16(17(13,3)4)15(14)11(2)18-19/h5-8,13,16H,9H2,1-4H3 1921.0;1144.0;448.0 2 95.0863:[c]([C])[c][C][C]([C])[C];261.0717:[c]1[c][c][c][c]c1S(n2c3[C][C][C]c3c([C])n2)(=O)=O;303.1096:[c]1[c][c][c][c]c1S(n2c3[C][C]4[C](c3c([C])n2)C4([C])[C])(=O)=O 316.12454888 CNP0364498 C17H20N2O2S 95.0863:[C7H10]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA CNRMRERKEDOXIR 178.54005840656453 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0364498 0.8146606488094146
0.657036713513619 InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3 1144.0;1520.0;1508.0;448.0 2 95.0863:[C]([C])=C([C])[C][C]=[C];120.9806:C([C])([C]=C([C]=O)O[C])=O;239.1264:[C]([C][C])=C([C])[C][C]C(C(=C([C]=O)O[C])O[C])=O;303.1096:[C]([C][C]c1[c][c]o[c]1)=[C][C]C2=[C]C(C(=C(C2=O)O[C])O[C])=O 316.13107374 CNP0171981 C18H20O5 95.0863:[C7H9+H]+H+;120.9806:[C6H3O3-2H]+;239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AROFVSZVAKNDAP 178.07801282369863 95.0863_335.4;120.9806_371.1;239.1264_478.1;303.1096_306.8 4 12 761 761_CNP0171981 0.8114799664774818
0.6455402979151067 InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23) 1224.0;405.0 2 261.0717:[c][c]c([c][c])[C]=NN=C([C]c1c(nc(nn1)[O])[O])[O];303.1096:[c]1[c]c([c][c]c1[N][C])[C]=NN=C([C]c2c(nc(nn2)[O])[O])[O] 316.128388372 CNP0161291 C14H16N6O3 261.0717:[C11H10N5O3]+H+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA BGVKWUWMVCLWGM 174.96211564128643 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0161291 0.811115504963653
0.6436304470960093 InChI=1S/C18H20O5/c1-8-7-14(12(5)16(20)10(8)3)23-18(22)15-9(2)6-13(19)11(4)17(15)21/h6-7,19-21H,1-5H3 1784.0;1324.0;448.0 2 95.0863:[c]([C])c([C])[c][c][C];261.0717:c1([C])[c]c(c([C])c(c1C(=O)Oc([c])c([C])[c][O])[O])[O];303.1096:[c]1[c]c(c([C])c(c1[C])[O])OC(c2c([C])[c]c(c([C])c2[O])[O])=O 316.13107374000003 CNP0133251 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MGMAYCMZWRFXOD 174.44448484279448 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0133251 0.8060914705838995
0.6269900769353859 InChI=1S/C18H20O5/c1-4-13(11-5-7-14(19)16(9-11)22-2)18(21)12-6-8-15(20)17(10-12)23-3/h5-10,13,19-20H,4H2,1-3H3 1672.0;1572.0;448.0 2 95.0863:[C]([C])[C]c([c][c])[c];261.0717:[c]1[c]c([c]c(c1[O])O[C])C([C][c][c]c([c][O])O[C])=O;303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]([C])C(c2[c][c]c(c([c]2)O[C])[O])=O 316.13107374000003 CNP0211712 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IDCWSJWOCJZURF 169.93441106775705 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0211712 0.7998552637136531
0.6269900769353859 InChI=1S/C18H20O5/c1-10-6-12(7-11(2)18(10)22)4-5-14(19)17-15(20)8-13(23-3)9-16(17)21/h6-9,20-22H,4-5H2,1-3H3 1672.0;1572.0;448.0 2 95.0863:[C][C]c([c])[c][c][C];261.0717:[C]([C][c][c][c][c][O])C(c1c([c]c([c]c1[O])O[C])[O])=O;303.1096:[C]([C]c1[c][c]c(c([C])[c]1)[O])C(c2c([c]c([c]c2[O])O[C])[O])=O 316.13107374000003 CNP0412916 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MHLYJPAHCVLWIK 169.93441106775705 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0412916 0.8000986292231644
0.6162073107728855 InChI=1S/C17H20N2O2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)22(20,21)17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3 1629.0;405.0 2 261.0717:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])(=O)=O;303.1096:[c]1[c][c]c2c([c]1)S(c3[c][c][c][c]c3N2[C][C]([C])[C][N])(=O)=O 316.12454888 CNP0110442 C17H20N2O2S 261.0717:[C14H13NO2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA WNTACAASBIZZQK 167.0119357608716 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0110442 0.7894006503749939
0.614821687820137 InChI=1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1772.0;1684.0;460.0 2 95.0863:[c]([c])c([c][c])[C][C];261.0717:[c]([c])[c][C][C]C(c1c([c]c(c(c1[O])O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C][C]C(c2c([c]c(c(c2[O])O[C])O[C])[O])=O 316.13107374000003 CNP0232771 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NFGKDMWKUSDLNS 166.63638751999963 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0232771 0.7928614127293566
0.6147402301839726 InChI=1S/C18H20O5/c1-20-15-11-14(12-16(21-2)17(15)22-3)18(19)23-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3 1784.0;1684.0;460.0 2 95.0863:[c]([c])c([c][c])[C][C];261.0717:[c]([c])[c][C][C]OC(c1[c]c(c(c([c]1)O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C][C]OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O 316.13107374 CNP0287218 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YKNLIFSOJRQDDZ 166.61430988920804 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0287218 0.7949819654172466
0.6005581795211211 InChI=1S/C14H16N6O3/c1-8-4-3-5-10(6-8)7-15-19-12(21)9(2)16-11-13(22)17-14(23)20-18-11/h3-7,9H,1-2H3,(H,16,18)(H,19,21)(H2,17,20,22,23) 1572.0;448.0 2 261.0717:[c]([c])c([c])[C]=NN=C([C][N]c1c(nc(nn1)[O])[O])[O];303.1096:[c]1[c][c]c([c][c]1)[C]=NN=C([C]([C])[N]c2c(nc(nn2)[O])[O])[O] 316.128388372 CNP0010082 C14H16N6O3 261.0717:[C10H9N6O3]+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA JRDJKFGRFKFTBO 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0010082 0.784939009637135
0.6005581795211211 InChI=1S/C18H20O5/c1-8-6-14(19)10(3)18(23-5)12(8)7-13-9(2)16(21)17(22)11(4)15(13)20/h6,19-20H,7H2,1-5H3 1572.0;448.0 2 261.0717:c([C])([c][O])c([c][C]C1=[C]C(C(C([C])=C1[O])=O)=O)O[C];303.1096:[c]1[c]c(c([C])c(c1[C]C2=C([C])C(C(C([C])=C2[O])=O)=O)O[C])[O] 316.13107374000003 CNP0203093 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ADUKPOMPYNADQF 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0203093 0.7884622915029245
0.6005581795211211 InChI=1S/C18H20O5/c1-8-6-14(19)10(3)18(23-5)12(8)7-13-9(2)16(21)17(22)11(4)15(13)20/h6,19,22H,7H2,1-5H3 1572.0;448.0 2 261.0717:c([C])([c][O])c([c][C]C1=[C]C(C(=C([C])C1=O)[O])=O)O[C];303.1096:[c]1[c]c(c([C])c(c1[C]C2=C([C])C(C(=C([C])C2=O)[O])=O)O[C])[O] 316.13107374000003 CNP0357028 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PTYLZIPGYAECBT 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0357028 0.7889212463408013
0.5946315379400712 InChI=1S/C16H19N3O4/c1-11-3-2-4-13-12(11)5-7-19(13)8-6-14(20)17-9-15(21)18-10-16(22)23/h2-5,7H,6,8-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/p-1 1672.0;448.0 2 261.0717:[c]1[c]c([c])[c]n1[C][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O-];303.1096:[c]1[c][c]c2c([c][c]n2[C][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O-])[c]1 316.13027963591 CNP0027242 C16H18N3O4- 261.0717:[C12H12N3O4-H]+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA IRMJFGTVQMEGRY 161.16420964119035 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0027242 0.7926678083642412
0.5946315379400712 InChI=1S/C19H16N4O/c1-15-14-18(23(24)22-17-10-6-3-7-11-17)12-13-19(15)21-20-16-8-4-2-5-9-16/h2-14H,1H3 1672.0;448.0 2 261.0717:[c]1[c][c][c]c([c]1)N=N(c2[c][c]c([c][c]2)N=N[c][c][c])=O;303.1096:[c]1[c][c][c]c([c]1)N=Nc2[c][c]c([c][c]2)N(=Nc3[c][c][c][c][c]3)=O 316.132411132 CNP0035311 C19H16N4O 261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA PTJVCTNAKUVCCH 161.16420964119035 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0035311 0.7781975894509885
0.5891016595742086 InChI=1S/C18H20O5/c1-19-14-6-4-5-13(17(14)21-3)8-7-12-9-15(20-2)18-16(10-12)22-11-23-18/h4-6,9-10H,7-8,11H2,1-3H3 1684.0;460.0 2 261.0717:[C]([C]c1[c]c(c2c([c]1)O[C]O2)O[C])[c]c([c][O])O[C];303.1096:[c]1[c][c]c(c(c1[C][C]c2[c]c(c3c([c]2)O[C]O3)O[C])O[C])[O] 316.13107374 CNP0129856 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YQUNWWFJCGVTPZ 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0129856 0.7771168118031234
0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c]C([C][C]c1c([c]c(c(c1O[C])O[C])[O])[O])=O;303.1096:[c]1[c][c][c]c([c]1)C([C][C]c2c([c]c(c(c2O[C])O[C])[O])[O])=O 316.13107374 CNP0160739 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XXHGGLKQZUXJDI 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0160739 0.7794120419746761
0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-16(22-2)18(23-3)17(20)13(15)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c]C([C][C]c1c([c]c(c(c1[O])O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)C([C][C]c2c([c]c(c(c2[O])O[C])O[C])[O])=O 316.13107374 CNP0226291 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ADHYECILSBTSIG 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0226291 0.7793918423883929
0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-13(12-16(22-2)17(15)19)7-6-10-23-18(20)14-8-4-3-5-9-14/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3 1684.0;460.0 2 261.0717:[C]([C][C]OC([c][c][c])=O)c1[c]c(c(c([c]1)O[C])[O])[O];303.1096:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]c2[c]c(c(c([c]2)O[C])[O])[O] 316.13107374000003 CNP0239790 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA COFCMLKODGVUBA 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0239790 0.7822234364896303
0.5891016595742086 InChI=1S/C18H20O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-8,10,12-13,19H,9H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c][C]1[C][C](c2c([c]c(c(c2O[C])O[C])[O])O1)[O];303.1096:[c]1[c][c][c]c([c]1)[C]2[C][C](c3c([c]c(c(c3O[C])O[C])[O])O2)[O] 316.13107374 CNP0240259 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DZPHJRLNLJWYER 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0240259 0.779125413944676
0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-10-13(18(23-3)16(15)20)7-4-6-12-8-5-9-14(19)17(12)22-2/h4-6,8-11,19-20H,7H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c][c]c(c(c1O[C])[O])[O])[c]c([c][O])O[C];303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])[O])[O])c2[c][c][c]c(c2O[C])[O] 316.13107374 CNP0265542 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MFXCDAODRNXRCE 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0265542 0.7790187184289709
0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-13(11-15(20)17(22-2)18(16)23-3)9-6-8-12-7-4-5-10-14(12)19/h4-8,10-11,19-20H,9H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c]c(c(c(c1[O])O[C])O[C])[O])c([c])[c][O];303.1096:[c]1[c][c]c([C]=[C][C]c2[c]c(c(c(c2[O])O[C])O[C])[O])c([c]1)[O] 316.13107374 CNP0306125 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VYLCBHNYHRQVPC 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0306125 0.7784756896704722
0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-12(8-5-9-14(16)19)6-4-7-13-10-11-15(20)18(23-3)17(13)22-2/h4-6,8-11,19-20H,7H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])[c]c([c][O])[O];303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c][c]c(c2[O])[O] 316.13107374 CNP0308734 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IDKTZIKUYHCIQO 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0308734 0.778499511086061
0.5843505243664567 InChI=1S/C18H20O5/c1-5-13(11-6-8-12(19)9-7-11)14-10-15(20)17(22-3)18(23-4)16(14)21-2/h5-10,13,19-20H,1H2,2-4H3 1772.0;460.0 2 261.0717:[c]([c][c][C]c1[c]c(c(c(c1O[C])O[C])O[C])[O])[c][O];303.1096:[C](=[C])[C](c1[c][c]c([c][c]1)[O])c2[c]c(c(c(c2[O])O[C])O[C])[O] 316.13107374 CNP0325438 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YMGWJOIJYYZHCV 158.3777253712139 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0325438 0.7754328471726764
0.5819488718928373 InChI=1S/C18H20O5/c1-8-12(23-4)6-10-5-11-7-18(3,22)9(2)16(20)14(11)17(21)13(10)15(8)19/h5-6,9,19,21-22H,7H2,1-4H3 1920.0;448.0 2 261.0717:c1([c]c([C][C]([C])[O])c([C]=O)c(c1[c][O])[O])[c][c]O[C];303.1096:[C]1([C])C(c2c([c]c3[c]c([c]c(c3c2[O])[O])O[C])[C]C1([C])[O])=O 316.13107374000003 CNP0260440 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ARRDBBNYVHXBPR 157.7268005580354 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0260440 0.7802137440820324
0.5811876607233962 InChI=1S/C18H20O5/c1-11-16(22-2)10-15(21)17(18(11)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,10,19,21H,6,9H2,1-3H3 1772.0;2648.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];261.0717:[c]([c][c][C][C]C(c(c([c][c]O[C])[O])[c]O[C])=O)[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c([c]c2O[C])O[C])[O])=O 316.13107374 CNP0161208 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UGDVCQOJXJBRNX 157.52048792800235 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0161208 0.7761037257575446
0.5811876607233962 InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3 1772.0;2648.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];261.0717:[c]([c][c][C][C]C(c([c][O])c(c([C])[c]O[C])[O])=O)[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c(c([C])c2[O])O[C])[O])=O 316.13107374 CNP0208251 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA GFHICTQGQGHRRY 157.52048792800235 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0208251 0.7759067284390493
0.5726423468783559 InChI=1S/C18H20O5/c1-20-12-9-17(22-3)14-6-7-15(23-18(14)10-12)13-5-4-11(19)8-16(13)21-2/h4-5,8-10,15,19H,6-7H2,1-3H3 2020.0;460.0 2 261.0717:[c]([c]c([c][C]Oc1[c]c([c]c([c]1)O[C])O[C])O[C])[O];303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3c([c]c([c]c3O2)[O])O[C])O[C])[O] 316.13107374000003 CNP0125246 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BLXOGOSNTKMTGW 155.20443392800303 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0125246 0.7708338271673404
0.5726423468783559 InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3 2020.0;460.0 2 261.0717:[c]([c]c([c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[O])O[C];303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3c([c]c([c]c3O2)O[C])O[C])[O])[O] 316.13107374000003 CNP0346249 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JCLYSCYJVYARSD 155.20443392800303 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0346249 0.7708059068777294
0.5699764183016834 InChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22) 1596.0;460.0 2 239.1264:[c][c]c([c][c])[C]N=[C][N][C]c1[c][c]c([c][c]1)O[C];303.1096:[c]1[c]c([c][c]c1[O])[C]N=C([N][C]c2[c][c]c([c][c]2)O[C])[S] 316.12454888 CNP0244036 C17H20N2O2S 239.1264:[C15H16N2O-H]+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA AEVPFOZAPNAKHW 154.48188181866203 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0244036 0.7653259382417663
0.5685022497162725 InChI=1S/C18H20O5/c1-20-13-7-10-5-6-11-8-15(22-3)17(19)18(23-4)16(11)12(10)9-14(13)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])[O])O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])[O])O[C])O[C])[O] 316.13107374000003 CNP0227039 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YIVXDBMXXMCZQI 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0227039 0.7676204040952045
0.5685022497162725 InChI=1S/C18H20O5/c1-20-13-7-10-5-6-11-8-15(22-3)18(23-4)17(19)16(11)12(10)9-14(13)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])O[C])[O])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3[O])O[C])O[C])O[C])[O] 316.13107374000003 CNP0233456 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WINFXCCVLVWQDW 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0233456 0.7673763913720627
0.5685022497162725 InChI=1S/C18H20O5/c1-20-15-8-12-10(7-14(15)19)5-6-11-13(12)9-16(21-2)18(23-4)17(11)22-3/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]([c]c([c][O])O[C])-c1[c]c(c(c([c]1)O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3[c]c(c(c(c13)O[C])O[C])O[C])[O])[O] 316.13107374000003 CNP0239990 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RBPOCCPKKHFHGF 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0239990 0.7674193670532614
0.5685022497162725 InChI=1S/C18H20O5/c1-20-14-9-12-10(7-13(14)19)5-6-11-8-15(21-2)17(22-3)18(23-4)16(11)12/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])O[C])O[C])O[C])[O];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])O[C])O[C])[O])[O] 316.13107374000003 CNP0288814 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SMTIGAXALFVTMH 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0288814 0.7676204040952045
0.5685022497162725 InChI=1S/C18H20O5/c1-20-14-8-10-5-6-11-7-13(19)17(22-3)18(23-4)16(11)12(10)9-15(14)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c][O])O[C])O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])O[C])[O])O[C])[O] 316.13107374000003 CNP0295344 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QDIDPQAOQDLMCP 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0295344 0.7674829969863407
0.5646876563278516 InChI=1S/C18H20O5/c19-13(18-14(20)6-3-7-15(18)21)5-2-1-4-12-8-9-16-17(10-12)23-11-22-16/h8-10,20H,1-7,11H2 1572.0;1416.0;696.0 2 95.0863:[C]([C][C]c([c])[c])[C];261.0717:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C(C(=[C][O])[C]=O)=O;303.1096:[C]([C][C]c1[c][c]c2c([c]1)O[C]O2)[C]C(C(=C([C])[O])C([C])=O)=O 316.13107374 CNP0353213 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H18O5]+H+ UHFFFAOYSA RLKDGAPTORBSIH 153.04845777518506 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0353213 0.7689435290733395
0.5588291342731501 InChI=1S/C18H20O5/c1-20-13-6-4-11-5-7-15(23-16(11)10-13)12-8-14(19)18(22-3)17(9-12)21-2/h4,6,8-10,15,19H,5,7H2,1-3H3 2384.0;460.0 2 261.0717:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[c][c]c([c])O[C];303.1096:[c]1[c]c2[C][C][C](c3[c]c(c(c([c]3)O[C])O[C])[O])Oc2[c]c1[O] 316.13107374000003 CNP0121530 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NOBIKWFGKRXGGQ 151.4606104842689 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0121530 0.7630542774426431
0.5554676324774678 InChI=1S/C18H20O5/c1-10-15(21-2)9-16(22-3)13-8-14(20)18(23-17(10)13)11-4-6-12(19)7-5-11/h4-7,9,14,18-20H,8H2,1-3H3 2648.0;448.0 2 261.0717:[c]([c][c][C]1[C]([C]c(c([c][c]O[C])O[C])[c]O1)[O])[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C]2[C]([C]c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374 CNP0160341 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZCERTFNXYPDOND 150.54953573370096 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0160341 0.762634821267783
0.5410225226676876 InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2 1672.0;612.0 2 261.0717:[c]1[c]c([c][c]c1[O])-[c]c([c][c][c][C]([C]([C][O])[O])[O])[O];303.1096:[C]([C])c1[c]c([c][c]c1[O])-c2[c]c([c][c]c2[O])[C]([C]([C][O])[O])[O] 316.13107374 CNP0247865 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H18O5]+H+ UHFFFAOYSA LKYOLPWSGNGKSH 146.63444788999485 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0247865 0.7560149142292556
0.5410225226676876 InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2 1672.0;612.0 2 261.0717:[c]([c][c])c([c]-c1[c]c([c][c]c1[O])[C]([C]([C][O])[O])[O])[O];303.1096:[C]([C])c1[c][c]c(c([c]1)-c2[c]c([c][c]c2[O])[C]([C]([C][O])[O])[O])[O] 316.13107374 CNP0265239 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H18O5]+H+ UHFFFAOYSA BVHBMPTTZTZCCL 146.63444788999485 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0265239 0.7558443874437581
0.5383876068526592 InChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3 2396.0;460.0 2 239.1264:[c]1[c]c([C]([C][c])[C][O])c(c(c1O[C])O[C])O[C];303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c][c]c(c(c3O[C])O[C])[O] 316.13107374 CNP0114699 C18H20O5 239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NAIULWLSYSLHJW 145.92030123327493 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0114699 0.7527124515308565
0.5383876068526592 InChI=1S/C18H20O5/c1-20-16-9-18(22-3)17(21-2)8-14(16)12-6-11-4-5-13(19)7-15(11)23-10-12/h4-5,7-9,12,19H,6,10H2,1-3H3 2396.0;460.0 2 239.1264:[c][C][C]([C][O])c1[c]c(c([c]c1O[C])O[C])O[C];303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c]c(c([c]c3[O])O[C])O[C] 316.13107374 CNP0146432 C18H20O5 239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RXXVCVOYIGXBFH 145.92030123327493 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0146432 0.7526385509016131
0.4380286884771386 InChI=1S/C18H20O5/c1-20-12-6-11(7-13(8-12)21-2)17-5-4-15-16(19)9-14(22-3)10-18(15)23-17/h6-10,17,19H,4-5H2,1-3H3 1268.0;460.0 2 120.9806:c1([c]c([c]c([c]1)[O])[O])[O];303.1096:[C]1[C]c2c([c]c([c]c2O[C]1c3[c]c([c]c([c]3)O[C])[O])O[C])[O] 316.13107374000003 CNP0246052 C18H20O5 120.9806:[C6H3O3-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RZUPNNLCPKZXDD 118.7198170200316 120.9806_371.1;303.1096_306.8 2 12 761 761_CNP0246052 0.6997608853887914
0.4330177691000139 InChI=1S/C18H20O5/c1-6-18(3,4)14-8-12-7-13(10-22-11(2)19)15(21-5)9-16(12)23-17(14)20/h6-9H,1,10H2,2-5H3 696.0;448.0 2 95.0863:[C](=[C])C([C])([C])[c][c];303.1096:[C](=[C])C([C])([C])c1[c]c2[c]c([C]O[C]=O)c([c]c2oc1=O)O[C] 316.13107374 CNP0280146 C18H20O5 95.0863:[C7H10]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QGPSKHLFHQTMPB 117.36169722741576 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0280146 0.702933676089168
0.4188331896285223 InChI=1S/C18H20O5/c1-12(16-9-8-15(21-2)10-17(16)22-3)13-4-6-14(7-5-13)23-11-18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20) 1772.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];303.1096:[c]1[c]c([c][c]c1O[C]C(=O)[O])[C]c2[c][c]c([c]c2O[C])O[C] 316.13107374 CNP0035210 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DUITYRFCOGXFAL 113.51722145753824 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0035210 0.688937454398869
0.4146913786029148 InChI=1S/C18H20O5/c1-20-13-9-15(19)14(17(10-13)21-2)5-3-4-12-6-7-16-18(8-12)23-11-22-16/h6-10,19H,3-5,11H2,1-2H3 1672.0;460.0 2 95.0863:[C]([C][C])c([c][c])[c];303.1096:[C]([C][C]c1c([c]c([c]c1O[C])[O])[O])c2[c][c]c3c([c]2)O[C]O3 316.13107374 CNP0157357 C18H20O5 95.0863:[C7H9+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XXALTKSNDRQMLU 112.39465789029524 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0157357 0.6872007015892841
0.4139795094345785 InChI=1S/C18H20O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-5,7-8,10-11,20H,6,9H2,1-3H3 1772.0;460.0 2 95.0863:[c][c]c([c][c])[C][C];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c([c]c2O[C])O[C])[O])=O 316.13107374 CNP0266889 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KGFYDIZALLKOLQ 112.20171852438084 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0266889 0.6881125732902701
0.4095544955592276 InChI=1S/C18H20O5/c1-20-14-7-6-12(15(19)9-14)4-3-5-13-8-17-18(23-11-22-17)10-16(13)21-2/h6-10,19H,3-5,11H2,1-2H3 2648.0;460.0 2 95.0863:[C]([C][C][c][c])[c][c];303.1096:[C]([C][C]c1[c]c2c([c]c1O[C])O[C]O2)c3[c][c]c([c]c3[O])[O] 316.13107374 CNP0157575 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RHDHZTUVIZRWPZ 111.00239790586346 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0157575 0.6843727380669231
0.3931131613825939 InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 448.0 2 303.1096:[c]1[c]c([c][c]c1O[C])[C]([C][O])OC(c2[c][c]c([c][c]2)O[C])=O 316.13107374 CNP0144114 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PCUOEOPTDCUNQQ 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0144114 0.680844612889734
0.3931131613825939 InChI=1S/C18H20O5/c1-11-14(19)7-6-12(18(11)20)4-3-5-13-8-16-17(23-10-22-16)9-15(13)21-2/h6-9,19-20H,3-5,10H2,1-2H3 448.0 2 303.1096:[C]([C][C]c1[c]c2c([c]c1O[C])O[C]O2)c3[c][c]c([c]c3[O])[O] 316.13107374 CNP0196323 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZHXRQKSQLJACJY 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0196323 0.6761521134567318
0.3931131613825939 InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 448.0 2 303.1096:[c]1[c]c([c][c]c1O[C])[C]([C]OC(c2[c][c]c([c][c]2)O[C])=O)[O] 316.13107374 CNP0270225 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MHJLKHNHGMUAPQ 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0270225 0.6813679993663349
0.3931131613825939 InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3 448.0 2 303.1096:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]c3[c]c(c([c]c3O2)O[C])O[C] 316.13107374000003 CNP0399673 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XZHWXGQZQLTSGY 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0399673 0.6771538290858464
0.3882594811886501 InChI=1S/C13H20N2O7/c1-22-11-8(4-13(21,6-16)5-9(11)17)15-7(12(19)20)2-3-10(14)18/h7,15-16,21H,2-6H2,1H3,(H2,14,18)(H,19,20) 460.0 2 303.1096:[C]([C][C](C(=O)[O])[N]C=1[C]C([C]C(C1[O])=O)([C][O])[O])C(=[N])[O] 316.12705098000004 CNP0064784 C13H20N2O7 303.1096:[C12H17N2O7+H]+H+ UHFFFAOYSA SXISJFYKHXHKLN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0064784 0.6737306470222204
0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c2[c]c(c(c([c]2)O[C])O[C])O[C] 316.13107374 CNP0106770 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA HVXBOLULGPECHP 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0106770 0.672319336493984
0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])C([C][C]c2c([c]c([c]c2O[C])[O])O[C])=O 316.13107374 CNP0118602 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZPFRAPVRYLGYEC 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0118602 0.6744340405976859
0.3882594811886501 InChI=1S/C18H20O5/c1-20-14-9-12(10-15(11-14)21-2)5-6-13-7-8-16(19)18(23-4)17(13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])c2[c][c]c(c(c2O[C])O[C])[O] 316.13107374 CNP0121200 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IIIHHROCXRCVMQ 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0121200 0.6725766037705615
0.3882594811886501 InChI=1S/C18H20O5/c1-20-16-8-11(4-6-13(16)19)14-7-5-12-9-17(21-2)18(22-3)10-15(12)23-14/h4,6,8-10,14,19H,5,7H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]c3[c]c(c([c]c3O2)O[C])O[C] 316.13107374000003 CNP0125610 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JLLHPTPUDAXLAG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0125610 0.6738261566898064
0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c][c]c(c(c3[O])O[C])O[C] 316.13107374000003 CNP0137927 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BLHQCBJSTMDZQA 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0137927 0.6741241622900171
0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]2[C][C]c3c([c]c([c]c3O2)[O])O[C] 316.13107374000003 CNP0157109 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XFWQJKIQUYCNBC 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0157109 0.673910971647316
0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C][C](c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374000003 CNP0160519 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XCMICCXLNOOUBF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0160519 0.6741984600289821
0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-8-7-12(10-16(15)21-2)5-6-13-9-14(19)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])c2[c]c(c(c([c]2)O[C])O[C])[O] 316.13107374 CNP0178132 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IMUMNNFSYPVDEW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0178132 0.6721141392365351
0.3882594811886501 InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]=[C][C](c2[c][c]c(c([c]2)[O])[O])[C]([C][O])[O] 316.13107374 CNP0183201 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JRWXFOFDIRHTQG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0183201 0.6766616756876455
0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-8-10-15(19)13(11-14)6-4-5-12-7-9-16(20)18(23-3)17(12)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c]c([c][c]c1[O])[O])c2[c][c]c(c(c2O[C])O[C])[O] 316.13107374 CNP0195230 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OJCPRXZOVVHWKG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0195230 0.673197613161538
0.3882594811886501 InChI=1S/C18H20O5/c1-21-13-5-3-12(4-6-13)10-18(20)11-23-16-9-14(22-2)7-8-15(16)17(18)19/h3-9,17,19-20H,10-11H2,1-2H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]C2([C]Oc3[c]c([c][c]c3[C]2[O])O[C])[O] 316.13107374 CNP0207174 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QDPLHGPYMRPACW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0207174 0.6756622978830551
0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11H,9H2,1-4H3 460.0 2 303.1096:[c]1[c]c([C]C(c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c(c1[O])O[C] 316.13107374 CNP0210783 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IBOFMJSGASGBOS 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0210783 0.6728485690494119
0.3882594811886501 InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c][c]c(c(c1O[C])[O])[O])c2[c][c]c(c([c]2)O[C])[O] 316.13107374 CNP0217725 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VNKBHCHOGRIOTN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0217725 0.6736920531312227
0.3882594811886501 InChI=1S/C18H20O5/c1-21-17-7-11(3-5-15(17)19)13-9-23-10-14(13)12-4-6-16(20)18(8-12)22-2/h3-8,13-14,19-20H,9-10H2,1-2H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C]O[C][C]2c3[c][c]c(c([c]3)O[C])[O] 316.13107374 CNP0243095 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MLLDDLICEQDXTO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0243095 0.6736078942948831
0.3882594811886501 InChI=1S/C18H20O5/c1-22-14-7-12(8-15(11-14)23-2)3-4-13-9-17(20)16(5-6-19)18(21)10-13/h3-4,7-11,19-21H,5-6H2,1-2H3 460.0 2 303.1096:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])c2[c]c(c([C][C][O])c([c]2)[O])[O] 316.13107374 CNP0256642 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ASTBSZWPSFQWBN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0256642 0.6757325378698429
0.3882594811886501 InChI=1S/C18H20O5/c1-21-16-10-7-12(11-15(16)20)5-4-6-13-8-9-14(19)18(23-3)17(13)22-2/h4-5,7-11,19-20H,6H2,1-3H3 460.0 2 303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c]c(c([c]2)[O])[O] 316.13107374 CNP0283037 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA LNXCGMDIRKMWRL 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0283037 0.6732063073059094
0.3882594811886501 InChI=1S/C18H20O5/c1-22-16-6-2-11-3-7-17(23-18(11)14(16)8-9-19)13-5-4-12(20)10-15(13)21/h2,4-6,10,17,19-21H,3,7-9H2,1H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3[c][c]c(c([C][C][O])c3O2)[O])[O])[O] 316.13107374 CNP0284566 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BJVDGVPUXJNXHR 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0284566 0.6746866260848426
0.3882594811886501 InChI=1S/C18H20O5/c1-22-18-8-12(4-7-15(18)20)14-9-17(23-10-16(14)21)11-2-5-13(19)6-3-11/h2-8,14,16-17,19-21H,9-10H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C][C](c3[c][c]c(c([c]3)[O])[O])[C]([C]O2)[O] 316.13107374 CNP0287643 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OSCHVWVCQJBFNN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0287643 0.67609540369905
0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-8-9-15(19)13(11-14)6-4-5-12-7-10-16(22-2)17(20)18(12)23-3/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c]c([c][c]c1[O])[O])c2[c][c]c(c(c2O[C])[O])O[C] 316.13107374 CNP0296286 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NSKDJRUUEJWZEF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0296286 0.6735903250578014
0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-6-4-11-8-14(19)18(23-16(11)10-13)12-5-7-15(21-2)17(9-12)22-3/h4-7,9-10,14,18-19H,8H2,1-3H3 460.0 2 303.1096:[c]1[c]c2[C][C]([C](c3[c][c]c(c([c]3)O[C])O[C])Oc2[c]c1[O])[O] 316.13107374 CNP0296610 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RIFPLKNALPAJGW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0296610 0.6745915861866355
0.3882594811886501 InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C][C](C(c2[c][c]c([c]c2O[C])O[C])=O)[O] 316.13107374 CNP0330269 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PQWHNGRYDDJGPN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0330269 0.6755295689325471
0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C]([C]c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374 CNP0342148 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NMLBREXWQRPOJH 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0342148 0.6748865901348386
0.3882594811886501 InChI=1S/C18H20O5/c1-23-16-9-13(8-15(21)10-16)17(18(22)11-19)7-4-12-2-5-14(20)6-3-12/h2-10,17-22H,11H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]=[C][C](c2[c]c([c]c([c]2)[O])[O])[C]([C][O])[O] 316.13107374 CNP0342898 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UODCLUUCDHEHTH 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0342898 0.6766365357011497
0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-6-7-14(17(11-13)22-3)15(19)9-12-5-8-16(21-2)18(10-12)23-4/h5-8,10-11H,9H2,1-4H3 460.0 2 303.1096:[c]1[c]c([c]c(c1C([C]c2[c][c]c(c([c]2)O[C])O[C])=O)O[C])[O] 316.13107374 CNP0364352 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SPQXXKXXNFEOAF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0364352 0.6731823802763678
0.3882594811886501 InChI=1S/C18H20O5/c1-20-14-5-7-15(8-6-14)23-11-10-16(19)13-4-9-17(21-2)18(12-13)22-3/h4-9,12H,10-11H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1O[C][C]C(c2[c][c]c(c([c]2)O[C])O[C])=O)[O] 316.13107374 CNP0364797 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WXROGZBEGKOQPO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0364797 0.6742231056101456
0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-6-4-12(5-7-14)16(20)9-8-15-17(22-2)10-13(19)11-18(15)23-3/h4-7,10-11,19H,8-9H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])C([C][C]c2c([c]c([c]c2O[C])[O])O[C])=O 316.13107374 CNP0390362 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SQOAYFPNWVZJQO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0390362 0.6744145595501025
0.3882594811886501 InChI=1S/C18H20O5/c1-21-16-11-12(7-9-14(16)19)5-4-6-13-8-10-15(20)18(23-3)17(13)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c]c(c([c]2)[O])[O] 316.13107374 CNP0395212 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AGVVZMFQGIQOBR 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0395212 0.6736664232971237
0.245109974284734 InChI=1S/C19H16N4O/c20-19(24)23(17-9-5-2-6-10-17)18-13-11-16(12-14-18)22-21-15-7-3-1-4-8-15/h1-14H,(H2,20,24) 1224.0 2 303.1096:[c]1[c][c][c]c([c]1)N(c2[c][c]c([c][c]2)N=Nc([c][c])[c][c])C(=[N])[O] 316.132411132 CNP0214509 C19H16N4O 303.1096:[C18H15N4O]+ UHFFFAOYSA FEFNRUPZZRTNCW 66.4326608333258 303.1096_306.8 1 12 761 761_CNP0214509 0.5936487121730097
1.0 InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16) 896.0;2077.0;1058.0;653.0;753.0;653.0;753.0;696.0;613.0;1596.0 2 60.0443:N([C])=[C][O];81.0696:[c]([c])c([C])[c][C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c][c][c]c([c]1)[C];103.0547:[c]1[c][c]c([C])c([c]1)[C];120.0814:[c]1[c][c]c([C])c([c]1)[C][N];121.0821:[c]1[c][c]c([C])c([c]1)[C][N];158.0577:[C]([C])(C(=N[C]C(=O)[O])[O])[N][C];162.0937:[c]1[c][c]c2[C][C]([C][O])[N][C]c2[c]1;207.1136:[c]1[c][c]c([C][C](C(=N[C][C][O])[O])[N])[c][c]1 234.100442308 CNP0388942 C12H14N2O3 60.0443:[C2H3NO+2H]+H+;81.0696:[C6H6+2H]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H6]+H+;103.0547:[C8H8-H]+;120.0814:[C8H9N]+H+;121.0821:[C8H9N+H]+H+;158.0577:[C6H10N2O3]+;162.0937:[C10H11NO]+H+;207.1136:[C11H12N2O2+2H]+H+ UHFFFAOYSA NZWOEKJFEMNONQ 212.269519834892 60.0443_86.1;81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 10 13 255 255_CNP0388942 0.9389881632264128
0.9688829332037614 InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16) 1061.0;1772.0;1466.0;348.0;753.0;1061.0;348.0;1101.0;1061.0 2 60.0443:[C]([C][O])[N];81.0696:[c]([c])c([c][c])[C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c][c][c]c([c]1)[C];103.0547:[c]1[c][c][c]c([c]1)[C][C];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];158.0577:[C]1([C])C(=N[C]([C][O])C(=N1)[O])[O];162.0937:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];207.1136:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][O])[N])[O] 234.100442308 CNP0365616 C12H14N2O3 60.0443:[C2H4NO+H]+H+;81.0696:[C6H6+2H]+H+;87.0559:[C3H4N2O+2H]+H+;91.0541:[C7H7]+;103.0547:[C8H8-H]+;120.0814:[C8H8N+H]+H+;158.0577:[C6H9N2O3]+H+;162.0937:[C10H10NO+H]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA WIJKWEYCUNYTGY 205.66431500738412 60.0443_86.1;81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;120.0814_999.0;158.0577_84.4;162.0937_79.2;207.1136_258.4 9 13 255 255_CNP0365616 1.0
0.6952696686013851 InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3 610.0;1015.0;1553.0;1070.0;653.0;1553.0;653.0 2 60.0443:[C]([C][n])[O];87.0559:[C]([C])Oc([n])[n];91.0541:[c]1[c][c]c([c][c]1)[c];103.0547:[C]([C]nc([n])[O])[O];158.0577:[C]([C])Oc([n])n([C][C][O])c=O;162.0937:[C]([C])O[c]nc1[c][c][c][c]c1[c];207.1136:[C]([C])Oc(nc1[c][c][c][c][c]1)n[C][C][O] 234.100442308 CNP0063334 C12H14N2O3 60.0443:[C2H5NO]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H4+2H]+H+;103.0547:[C3H5N2O2+H]+H+;158.0577:[C6H10N2O3]+;162.0937:[C10H9NO+2H]+H+;207.1136:[C11H14N2O2]+H+ UHFFFAOYSA MRCPMNPLEUMJHZ 147.58455870978048 60.0443_86.1;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;162.0937_79.2;207.1136_258.4 7 13 255 255_CNP0063334 0.7435974345868053
0.6150004944506614 InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16) 1772.0;1018.0;808.0;1013.0;1278.0;1877.0;1061.0 2 81.0696:[c][c]c([c][c])[C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c]c([c][c][c]1)[C];103.0547:[c]1[c]c([c][c][c]1)[C][C];158.0577:[c]1[c]c([c][c][c]1)[C][C](C(=[N])[O])[N];162.0937:[c][c]c([c][c])[C][C]C(=N[C][C])[O];207.1136:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C][C])[O])[N] 234.100442308 CNP0302742 C12H14N2O3 81.0696:[C6H6+2H]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H5+H]+H+;103.0547:[C8H6]+H+;158.0577:[C9H6N2O]+;162.0937:[C10H12NO]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA MFUNIDMQFPXVGU 130.54585965526306 81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;162.0937_79.2;207.1136_258.4 7 13 255 255_CNP0302742 0.8007003891323229
0.5998355554623053 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) 1191.0;1772.0;1672.0;1773.0;448.0;2067.0 2 60.0443:[C]([C][N])[O];120.0814:[c]([c])c1c([c])c([C])[c]n1;121.0821:c1([C][C][N])[c]nc([c])[c]1;158.0577:[c]1[c]c([c]c([c][C][C][N])[c]1)O[C];162.0937:[c]1[c]c([c]c2c([C])[c]nc12)O[C];207.1136:c1([C][C]([C][O])[N])[c]nc([c])c1[c][c]O[C] 234.100442308 CNP0002348 C12H14N2O3 60.0443:[C2H4NO+H]+H+;120.0814:[C8H7N+2H]+H+;121.0821:[C7H7N2+H]+H+;158.0577:[C10H10NO-2H]+;162.0937:[C10H10NO+H]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA KVNPSKDDJARYKK 127.32680533787924 60.0443_86.1;120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 6 13 255 255_CNP0002348 0.7605862124028727
0.551861295816664 InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16) 2449.0;1672.0;696.0;1225.0;2067.0 2 120.0814:[c]([c])[c]c([c])[c][C][C][N];121.0821:[C]([C]c1[c]c([c])n[c]1)[N];158.0577:[c]1[c]c([c]c2c([C])[c]nc12)O[C];162.0937:[c]1[c]c([c]c([c][C][C][N])[c]1)O[C];207.1136:[C]([C]c1c([c][c]O[C])c([c])nc1[C][O])[N] 234.100442308 CNP0263852 C12H14N2O3 120.0814:[C8H9N]+H+;121.0821:[C7H7N2+H]+H+;158.0577:[C10H7NO]+H+;162.0937:[C10H12NO]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA FBEQOUNJJYSFJU 117.14333227846456 120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 5 13 255 255_CNP0263852 0.7204491147712502
0.5154930336444633 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) 1144.0;1244.0;753.0;610.0 2 81.0696:[C]1[C]=[C][C]([C]1)[C];91.0541:[C]1[C]=[C][C]([C]1)[C][C];162.0937:[C](=[C])[C][C]([C]1[C]=[C][C][C]1)C(=[N])[O];207.1136:[C](=[C])[C]C([C]1[C]=[C][C][C]1)(C(=[N])[O])C(=[N])[O] 234.100442308 CNP0367180 C12H14N2O3 81.0696:[C6H7+H]+H+;91.0541:[C7H9-2H]+;162.0937:[C10H13NO-H]+;207.1136:[C11H14N2O2]+H+ UHFFFAOYSA XOVJAYNMQDTIJD 109.42345872994204 81.0696_68.9;91.0541_310.0;162.0937_79.2;207.1136_258.4 4 13 255 255_CNP0367180 0.6389628191684584
0.4794886854070215 InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16) 405.0;1158.0;653.0;1061.0 2 60.0443:C([C])(=[N])[O];103.0547:[C][C][C](C(=[N])[O])[O];158.0577:[C]([C][C](C(=[N])[O])[O])N=C([C])[O];207.1136:[c]1[c][c]c(c([c]1)[N])[C]([C][C]N=C([C])[O])[O] 234.100442308 CNP0433000 C12H14N2O3 60.0443:[C2H4NO+H]+H+;103.0547:[C4H6NO2+2H]+H+;158.0577:[C6H10N2O3]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA QBESIVWHFJCBKT 101.78083301761204 60.0443_86.1;103.0547_430.6;158.0577_84.4;207.1136_258.4 4 13 255 255_CNP0433000 0.6485937283299393
0.4712636118280982 InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2 1058.0;2252.0;1170.0;958.0;1013.0;2044.0 2 60.0443:[C]([C][N])[O];87.0559:[n]c(N([C])[C])o;91.0541:[C]([C][N])([C][O])[O];103.0547:[C]([C][N])([C]O[C])[O];158.0577:[c]1[c][c]c2c([c]1)oc(n2)[N][C][C];207.1136:[c]([c])c1c([c])nc(N([C][C])[C][C]([C])[O])o1 234.100442308 CNP0009362 C12H14N2O3 60.0443:[C2H4NO+H]+H+;87.0559:[C3H4N2O+2H]+H+;91.0541:[C3H6NO2+2H]+H+;103.0547:[C4H8NO2]+H+;158.0577:[C9H5N2O]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA GACKVCNFHNSPMB 100.03490059840732 60.0443_86.1;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;207.1136_258.4 6 13 255 255_CNP0009362 0.6183463722525646
0.2150248151423061 InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13) 820.0;753.0;448.0 2 60.0443:N([C])=[C][O];91.0541:[C]([C]S[C])[N];162.0937:C([C])([C])([C])C(=N[C]S[C])[O] 234.103813436 CNP0325814 C9H18N2O3S 60.0443:[C2H3NO+2H]+H+;91.0541:[C3H7NS+H]+H+;162.0937:[C7H14NOS+H]+H+ UHFFFAOYSA AEYVVTSNUSEDPZ 45.64321426284373 60.0443_86.1;91.0541_310.0;162.0937_79.2 3 13 255 255_CNP0325814 0.46915469054373576
0.0532909159629975 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 808.0;883.0 2 81.0696:[C]([C])C([C])=[C][C];90.9487:O([C])[P]([O])=O 234.102095718 CNP0419716 C10H19O4P 81.0696:[C6H10-H]+;90.9487:[CH2O3P-2H]+ UHFFFAOYSA FFOWJDCTFSWUMJ 11.31203714302707 81.0696_68.9;90.9487_70.6 2 13 255 255_CNP0419716 0.3747783336031756
1.0 InChI=1S/C18H16N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h5-12H,1-2H3,(H,19,21)(H,20,22) 1342.0;1572.0;448.0;348.0;348.0;610.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:C(#Cc1[c][c]c([c][c]1)N=[C][O])[c];157.0456:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];158.0576:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];159.0614:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];176.0685:C(#Cc1[c][c][c][c][c]1)c2[c][c][c][c][c]2 292.121177752 CNP0039290 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H5NO]+H+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C14H8]+ UHFFFAOYSA ZVJCAZYCLGOEGI 124.74217043290751 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0039290 1.0
0.9161941171767618 InChI=1S/C18H16N2O2/c21-18(10-12-1-2-13-6-8-22-17(13)9-12)20-15-3-4-16-14(11-15)5-7-19-16/h1-5,7,9,11,19H,6,8,10H2,(H,20,21) 1156.0;1772.0;1774.0;1674.0;448.0;348.0;305.0 2 91.0544:[c]1[c][c][c][c]c1[C];123.0803:[C]1[C]c([c])c([c][c][C])O1;156.0531:[c]1[c]c([c]c([c][c])[c]1)[N]C([C])=O;157.0456:[c]1[c]c([c]c([c][c])[c]1)[N]C([C])=O;158.0576:[c]1[c]c([c]c2[c][c]nc12)[N][C]=O;159.0614:[c]1[c]c([c]c2[c][c]nc12)[N][C]=O;176.0685:[c]1[c]c([c]c2c1[C][C]O2)[C]C([N])=O 292.121177752 CNP0406891 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;176.0685:[C10H10NO2]+ UHFFFAOYSA VRULUGCQMJOMKO 114.28804271449086 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0406891 0.9689079830046691
0.8020384203791372 InChI=1S/C18H16N2O2/c21-17-11-12-19(13-15-7-3-1-4-8-15)18(22)20(17)14-16-9-5-2-6-10-16/h1-12H,13-14H2 305.0;1860.0;1760.0;710.0;610.0;1158.0;958.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c][c][c]c([c]1)[C]n([c][c])c=O;157.0456:[c]1[c][c][c]c([c]1)[C]n([c][c])c=O;158.0576:[c]1[c][c][c]c([c]1)[C]nc([c][c])=O;159.0614:[c]1[c][c][c]c([c]1)[C]nc([c][c])=O;164.0926:[c]1[c][c][c]c([c]1)[C]nc(n[C])=O;176.0685:[c]1[c][c][c]c([c]1)[C]n(c=O)c([n])=O 292.121177752 CNP0070986 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA FBMVAPDYFISJGR 100.04801332867426 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0070986 0.8727362829805614
0.762553236834816 InChI=1S/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3 1773.0;908.0;808.0;708.0;708.0;348.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;156.0531:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;157.0456:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;158.0576:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;159.0614:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;176.0685:[C]([C])N1c2[c][c][c][c]c2[C](C1=O)[O] 292.121177752 CNP0224521 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA BBOQEOHSZQWRTO 95.12254583341392 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0224521 0.869599463673606
0.7542336362719381 InChI=1S/C18H16N2O2/c1-11-7-9-12(10-8-11)19-17-15-13-5-3-4-6-14(13)20(2)16(15)18(21)22-17/h3-10,17,19H,1-2H3 305.0;808.0;708.0;708.0;808.0;1529.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;157.0456:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;158.0576:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;159.0614:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;176.0685:[c]([c])c1[c]c2c(C(=O)O[C]2[N])n1[C] 292.121177752 CNP0319463 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C10H7NO+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA KKJARUYNVAIKLJ 94.08474080206568 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0319463 0.8537214516608588
0.7535593397540472 InChI=1S/C13H17N5OS/c14-12(15)16-8-4-7-10-11(19)18(13(20)17-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H4,14,15,16)/p+1 958.0;610.0;620.0;1015.0;620.0 2 156.0531:[C]([C][C][N][C]=[N+])[C]N=[C][S];157.0456:[C]([C][C])[C]1C([N]C(=N1)[S])=O;158.0576:[c]1[c][c][c]c([c]1)N2C([C]N=[C]2)=O;158.1191:[C]([C][C][N]C(=[N+])[N])[C]C([N])=O;159.0614:[c]1[c][c][c]c([c]1)N2C([C]N=[C]2)=O 292.12265761608995 CNP0060668 C13H18N5OS+ 156.0531:[C6H10N3S]+;157.0456:[C6H8N2OS]+H+;158.0576:[C9H6N2O]+;158.1191:[C6H12N4O+H]+H+;159.0614:[C9H6N2O]+H+ UHFFFAOYSA ZURXKEWGRJYSHJ 94.00062759090862 156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1 5 11 267 267_CNP0060668 0.8427126561296087
0.7241247002936285 InChI=1S/C12H20O8/c1-5(6-2-3-8(14)19-6)18-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3 1156.0;808.0;708.0;708.0;696.0 2 156.0531:[C]1[C][C]([C]O[C][C][O])OC1=O;157.0456:[C]1[C][C]([C]([C])O[C][O])OC1=O;158.0576:[C]1[C][C]([C]([C])O[C][O])OC1=O;159.0614:[C]1[C][C]([C]([C])O[C][O])OC1=O;176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0302336 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA BJLWZTWWCQOFFG 90.32888677870588 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0302336 0.8160736557726471
0.7163642401845656 InChI=1S/C12H20O8/c1-12(2-3-18-7(14)4-12)20-11-10(17)9(16)8(15)6(5-13)19-11/h6,8-11,13,15-17H,2-5H2,1H3 1156.0;808.0;708.0;708.0;1044.0 2 156.0531:[C]1[C][C]([C]C(=O)O1)O[C][C][O];157.0456:[C]1[C]C([C])([C]C(=O)O1)O[C][O];158.0576:[C]1[C]C([C])([C]C(=O)O1)O[C][O];159.0614:[C]1[C]C([C])([C]C(=O)O1)O[C][O];176.0685:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C])[O] 292.1158176 CNP0089028 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA ZBURJVGOSFNXAG 89.36083014114337 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0089028 0.8117947006099007
0.7163642401845656 InChI=1S/C12H20O8/c1-12(2-4-9(18-4)10(12)17)20-11-8(16)7(15)6(14)5(3-13)19-11/h4-11,13-17H,2-3H2,1H3 1156.0;808.0;708.0;708.0;1044.0 2 156.0531:[C]12[C][C]([C]([C]1O2)[O])O[C][C][O];157.0456:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];158.0576:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];159.0614:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];176.0685:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C])[O] 292.1158176 CNP0425353 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA NJGZQIHHRJQQCW 89.36083014114337 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0425353 0.8086255711925144
0.7151848924127492 InChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,18-20H,8H2,1-3H3/p-1 820.0;720.0;720.0;820.0;920.0 2 156.0531:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;157.0456:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;158.0576:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;159.0614:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;176.0685:[c]1[c][c]c(c2c1c([c][c]n2[C])=O)[O] 292.11904625591 CNP0230628 C15H18NO5- 156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C10H7NO+H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA WJEIDEFTSKCCHI 89.21371574039178 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0230628 0.8295793722490081
0.7148087085107179 InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3 1156.0;808.0;708.0;708.0;1144.0 2 156.0531:[C]1[C][C]([C]C(=O)O1)O[C][C][O];157.0456:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];158.0576:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];159.0614:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0204837 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA MGRDPWLWGQMMGX 89.16678974397048 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0204837 0.8108146805022578
0.7146354688284133 InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 1156.0;808.0;708.0;708.0;1156.0 2 156.0531:C1([C]([C]([C])[C]O1)O[C][C][O])=O;157.0456:C1([C](C([C])([C])[C]O1)O[C][O])=O;158.0576:C1([C](C([C])([C])[C]O1)O[C][O])=O;159.0614:C1([C](C([C])([C])[C]O1)O[C][O])=O;176.0685:[C]1([C])[C]([C]([C]([C](O1)O[C])[O])[O])[O] 292.1158176 CNP0339045 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA BFCZPWYLRHFBNO 89.1451794499947 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0339045 0.809420121081672
0.7132878831920447 InChI=1S/C12H20O8/c1-5-8(14)6(2-3-18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-17H,4H2,1H3 1156.0;808.0;708.0;708.0;1256.0 2 156.0531:[C]1=[C][C]([C]([C]O1)[O])O[C][C][O];157.0456:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];158.0576:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];159.0614:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];176.0685:[C]1=[C][C]([C]([C]O1)[O])O[C]([C][O])[O] 292.1158176 CNP0180175 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA SCLGLFRXJNHKQZ 88.97707869286987 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0180175 0.8092769055376523
0.7100626813949608 InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2 1592.0;808.0;708.0;708.0;1256.0 2 156.0531:[C](=[C])[C]([C][O])O[C]O[C][C][O];157.0456:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];158.0576:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];159.0614:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];176.0685:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 292.1158176 CNP0304546 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA FSZLXNSBZLJIOC 88.5747600206175 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0304546 0.8078492105024844
0.7100626813949608 InChI=1S/C12H20O8/c13-4-7-9(16)10(17)11(18)12(20-7)19-6-3-1-2-5(14)8(6)15/h1,3,5-18H,2,4H2 1592.0;808.0;708.0;708.0;1256.0 2 156.0531:[C](=[C])[C]([C][O])O[C]O[C][C][O];157.0456:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];158.0576:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];159.0614:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];176.0685:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 292.1158176 CNP0385914 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA ZPAFIFVYEFXGJM 88.5747600206175 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0385914 0.8076794519165003
0.7089850641682223 InChI=1S/C18H16N2O2/c1-13(14-8-4-2-5-9-14)19-12-16-18(21)22-17(20-16)15-10-6-3-7-11-15/h2-13,19H,1H3 653.0;1729.0;2385.0;1025.0;1025.0;1013.0;1013.0;2397.0;1113.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];123.0803:[c]([c])[c][C]([C])[N][C]=[C][N];156.0531:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;157.0456:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;158.0576:[c]1[c][c][c]c([c]1)[C][N][C]=[C][C]=O;159.0614:[c]1[c][c][c]c([c]1)[C][N][C]=[C][C]=O;164.0926:[c]([c])c([c])[C]([C])[N][C]=C([C]=O)[N];176.0685:[c]1[c][c][c]c([c]1)[C][N][C]=[C]C(=O)[O] 292.121177752 CNP0371544 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H8+2H]+H+;123.0803:[C7H8N2+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA XYUFKHUMDLZHQI 88.44033570885826 91.0544_45.8;95.086_11.2;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 9 11 267 267_CNP0371544 0.8215171913827858
0.7036347632305109 InChI=1S/C18H16N2O2/c21-16-8-6-14(7-9-16)10-15-12-19-17(18(22)20-15)11-13-4-2-1-3-5-13/h1-9,12,21H,10-11H2,(H,20,22) 348.0;1113.0;1013.0;917.0;710.0;653.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c]c([c][c][c]1)[C]c([c])nc=O;157.0456:[c]1[c]c([c][c][c]1)[C]c([c])nc=O;158.0576:[c]1[c][c][c]c([c]1)[C]c(c=O)n[c];159.0614:[c]1[c][c][c]c([c]1)[C]c(c([n])=O)[n];176.0685:[c]1[c]c([c][c]c1[O])[C]c([c])nc=O 292.121177752 CNP0305886 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H8NO]+;159.0614:[C9H8N2O-H]+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA LBNQMJZBIOGTPK 87.77292755741891 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0305886 0.8119205635442087
0.7025031177615321 InChI=1S/C15H19NO5/c1-20-12-7-10-5-6-16(14(17)3-4-15(18)19)9-11(10)8-13(12)21-2/h7-8H,3-6,9H2,1-2H3,(H,18,19)/p-1 1934.0;2034.0;1834.0;865.0;765.0;653.0;765.0 2 91.0544:[C][C]c([c])c([c])[C];95.086:[C][C]c([c])c([c])[C];123.0803:[C][C][c]c([c][c]O[C])[C];158.0576:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];159.0614:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];164.0926:c1([C])[c]c(c([c]c1[C])O[C])O[C];176.0685:[C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])[O] 292.11904625591 CNP0058218 C15H18NO5- 91.0544:[C7H8-H]+;95.086:[C7H8+2H]+H+;123.0803:[C8H10O]+H+;158.0576:[C10H10NO-2H]+;159.0614:[C10H10NO-H]+;164.0926:[C10H12O2]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA RVYJSJDCZIDPMY 87.63176364545794 91.0544_45.8;95.086_11.2;123.0803_8.9;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0058218 0.8388749506556209
0.7021728927478609 InChI=1S/C18H16N2O2/c1-2-19-15-10-6-4-8-13(15)17(21)20-14-9-5-3-7-12(14)11-16(20)18(19)22/h3-10,16H,2,11H2,1H3 653.0;1496.0;1115.0;1015.0;915.0;1934.0;653.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;156.0531:[c]1[c][c]c2[C][C]([C]=O)N(c2[c]1)[C];157.0456:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;158.0576:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;159.0614:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;164.0926:[C]([C])[N]C([C]1[C][c]c([c][c])[N]1)=O;176.0685:[C]([C])N(c1[c][c][c][c]c1[C]=O)[C]=O 292.121177752 CNP0346948 C18H16N2O2 91.0544:[C7H6]+H+;156.0531:[C10H7NO-H]+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA AOHZSXPEJBIIFW 87.59057066052135 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0346948 0.8214443985655998
0.6963934124861516 InChI=1S/C18H16N2O2/c1-13(19-11-9-15-7-4-5-10-20-15)16-12-14-6-2-3-8-17(14)22-18(16)21/h2-8,10,12H,9,11H2,1H3 1072.0;1731.0;1672.0;1213.0;1113.0;1013.0;1013.0;2396.0;1465.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;95.086:[c]([c][c][c][C][C])[c];123.0803:[c]([c])n[c][C][C]N=[C][C];156.0531:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;157.0456:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;158.0576:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;159.0614:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;164.0926:[c]([c])n[c][C][C]N=C([C])[c]c=O;176.0685:[c]1[c][c][c]c([c]1)oc([c]C([C])=[N])=O 292.121177752 CNP0043947 C18H16N2O2 91.0544:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;123.0803:[C7H9N2+H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA FAHQBTJZKOTWST 86.8696257487016 91.0544_45.8;95.086_11.2;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 9 11 267 267_CNP0043947 0.831865960018107
0.6962664952155394 InChI=1S/C18H16N2O2/c1-10-7-8-15-13(9-10)18(22,17(21)20-15)16-11(2)19-14-6-4-3-5-12(14)16/h3-9,19,22H,1-2H3,(H,20,21) 653.0;1584.0;1584.0;796.0;696.0;1324.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]1[c]c([C])[c]c2c1N=[C]C2([c])[O];157.0456:[c]1[c]c([C])[c]c2c1N=[C]C2([c])[O];158.0576:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];159.0614:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];176.0685:[c]1[c]c([C])[c]c2c1N=C(C2([c])[O])[O] 292.121177752 CNP0229370 C18H16N2O2 91.0544:[C7H6]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA HVXXRYOVSSCAAY 86.8537938129 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0229370 0.8217386967720174
0.6934263821430915 InChI=1S/C18H16N2O2/c1-20(2)15-10-8-13(9-11-15)12-16-18(21)22-17(19-16)14-6-4-3-5-7-14/h3-12H,1-2H3 1017.0;1068.0;1068.0;970.0;970.0;2397.0;1070.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;157.0456:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;158.0576:[c]1[c]c([c][c]c1[N][C])[C]=[C][C]=O;159.0614:[c]1[c]c([c][c]c1[N][C])[C]=[C][C]=O;164.0926:[c]([c][c][C]=C([C]=O)[N])[c]N([C])[C];176.0685:[c]1[c]c([c][c]c1[N][C])[C]=[C]C(=O)[O] 292.121177752 CNP0157132 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA GVIKVHOLUBDIRH 86.49951194396797 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0157132 0.8098407612955507
0.6892366260826687 InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) 653.0;1324.0;1025.0;1025.0;1044.0;1044.0;2396.0;1365.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;95.086:[c][c]c([C])c([C])[c];156.0531:[c]1[c][c]c([c]c(c=[N])[C]=O)[c][c]1;157.0456:[c]1[c][c]c([c]c(c=[N])[C]=O)[c][c]1;158.0576:[c]1[c][c]c([C])[c]c1[N]C([c][c])=O;159.0614:[c]1[c][c]c([C])[c]c1[N]C([c][c])=O;164.0926:[c]([C])c([C])[c][c][N]C([c]c=[N])=O;176.0685:[c]1[c][c][c]c([c]1)oc([c]C([N])=O)=[N] 292.12117775200005 CNP0010088 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H9+H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA CREUMVZEFGJIKN 85.9768726794064 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0010088 0.8087330377607681
0.6852254938046183 InChI=1S/C18H16N2O2/c1-11-16(12-7-3-5-9-14(12)19-11)18(22)13-8-4-6-10-15(13)20(2)17(18)21/h3-10,19,22H,1-2H3 1773.0;1584.0;1584.0;796.0;696.0;1324.0 2 91.0544:[c]1[c][c]c([c][c]1)[c];156.0531:[c]1[c][c]c2c([c]1)N([C])C([C]2[c])=O;157.0456:[c]1[c][c]c2c([c]1)N([C])C([C]2[c])=O;158.0576:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];159.0614:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];176.0685:[c]1[c][c]c2c([c]1)N([C])C(C2([c])[O])=O 292.121177752 CNP0385826 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA KRTBHNJQNOECRP 85.47651533314891 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0385826 0.8193095621097362
0.6831668820128032 InChI=1S/C18H16N2O2/c21-17-12-16(18(22)15-9-5-4-8-14(15)17)20-11-10-19-13-6-2-1-3-7-13/h1-9,12,19-20H,10-11H2 1639.0;1529.0;1048.0;1048.0;1044.0;1044.0;2020.0;1508.0 2 91.0544:[c]1[c][c]c([c][c]1)[C];123.0803:[c]([c])c([c][c])[N][C][C][N];156.0531:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N])=O;157.0456:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N])=O;158.0576:[c]1[c][c][c]c([c]1)C(C(=[C])[N][C])=O;159.0614:[c]1[c][c][c]c([c]1)C(C(=[C])[N][C])=O;164.0926:[c]([c])c([c])[N][C][C][N]C(=[C])[C]=O;176.0685:[c]1[c][c]c(c([c]1)C([C][N][C])=O)[C]=O 292.121177752 CNP0316576 C18H16N2O2 91.0544:[C7H4+2H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA FUHMKOJLIWZIBP 85.21971963015912 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0316576 0.8071617534303807
0.6757477190863227 InChI=1S/C18H16N2O2/c1-12-5-4-8-15(9-12)20-17(21)16-10-13-6-2-3-7-14(13)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3 305.0;710.0;610.0;1201.0 2 91.0544:[c]1[c][c][c][c]c1[C];158.0576:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;159.0614:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;176.0685:[c]1[c][c]c([c][c]1)N2C([C][N]C2=O)=O 292.121177752 CNP0372112 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA NIIVEORAPFZZME 84.29423714391457 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0372112 0.8057782643601767
0.6746094675298375 InChI=1S/C18H16N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)11-19-16-8-4-3-5-13(16)12-9-10-12/h1-8,12,19H,9-11H2 1101.0;1934.0;1248.0;1148.0;1048.0;1977.0;305.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;123.0803:[C]1[C][C]1c([c])[c][N][C][N];157.0456:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;158.0576:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;159.0614:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;164.0926:[c]([c])c([c][C]1[C][C]1)[N][C][N][C]=O;176.0685:[c]1[c][c]c2c([c]1)C(N([C][N])C2=O)=O 292.121177752 CNP0362631 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H9N2+H]+H+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA YJBRVVGBKOFWBU 84.15224917425998 91.0544_45.8;123.0803_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0362631 0.800375667135198
0.6739765574919783 InChI=1S/C18H16N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-11,16H,12H2,(H,19,22)(H,20,21) 348.0;2342.0;1201.0;1101.0;1001.0;918.0;961.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];123.0803:[c]([c])c([c][c])[C][C][C][O];156.0531:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];157.0456:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];158.0576:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];159.0614:[c]1[c][c][c]c([c]1)[C]=C(C(=[N])[O])[N];176.0685:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=[C][O] 292.121177752 CNP0319280 C18H16N2O2 91.0544:[C7H7]+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C9H7N2O]+;176.0685:[C10H10NO2]+ UHFFFAOYSA KJPNWHSBPATWCY 84.07329860244865 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0319280 0.8009334472375043
0.6726820969606321 InChI=1S/C18H16N2O2/c21-17-16-10-14-8-4-5-9-15(14)12-19(16)18(22)20(17)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2 305.0;710.0;610.0;1463.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];158.0576:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;159.0614:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;176.0685:[c]1[c][c]c([C][C]([C]=O)[N][C]=O)[c][c]1 292.121177752 CNP0373380 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA GJCZJCSKVBWTPZ 83.91182478622879 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0373380 0.8074486891858851
0.6690790645992264 InChI=1S/C18H16N2O2/c21-18(13-6-2-1-3-7-13)22-16-10-11-20-12-14-8-4-5-9-15(14)19-17(16)20/h1-9,16H,10-12H2 610.0;1213.0;1113.0;1013.0;753.0;1570.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;157.0456:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;158.0576:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;159.0614:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;164.0926:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C];176.0685:[c]([c])[c]c([c][c])C(=O)O[C][C][C][N] 292.121177752 CNP0366885 C18H16N2O2 91.0544:[C7H6]+H+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C10H10O2+H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA PBGDBZBJVKDLOM 83.46237470932704 91.0544_45.8;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0366885 0.7945244974093528
0.6597881893115233 InChI=1S/C18H16N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-12H,1-2H3 1059.0;959.0;859.0;859.0;1117.0 2 156.0531:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;157.0456:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;158.0576:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;159.0614:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;176.0685:[c]1[c][c][c]c([c]1)N2C([C]C([N]2)=O)=O 292.121177752 CNP0072137 C18H16N2O2 156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA PDPQOBMGUDTPIR 82.30341076071748 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0072137 0.7801418048739218
0.6561119389439961 InChI=1S/C18H16N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,21) 360.0;1013.0;1013.0;1013.0;1013.0;1213.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c][c][c]c2c([C])c([C]=O)nc12;157.0456:[c]1[c][c][c]c2c([C])c([C]=O)nc12;158.0576:[c]1[c][c][c]c2[c]c(C([N])=O)nc12;159.0614:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];176.0685:[c]1[c]c([c]c2[c]c(C([N])=O)nc12)[O] 292.121177752 CNP0122942 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C9H5N2O]+H+;159.0614:[C10H8NO]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA GFULUZWYBKHEKQ 81.84482731081737 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0122942 0.8276684650773819
0.6515395737562921 InChI=1S/C18H16N2O2/c1-12(13-7-3-2-4-8-13)20-18(22)17(21)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3,(H,20,22) 653.0;1729.0;1048.0;1048.0;1148.0;1191.0;348.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];156.0531:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;157.0456:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;158.0576:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;159.0614:[c]1[c][c][c]c([c]1)[C]([C])[N]C([C])=O;176.0685:[c]1[c][c][c]c([c]1)[C]([C])[N]C([C]=O)=O 292.121177752 CNP0271721 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H8+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H6NO+H]+H+;159.0614:[C10H10NO-H]+;176.0685:[C10H10NO2]+ UHFFFAOYSA JCQKMELKMGOGMR 81.2744605532913 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0271721 0.8150827976709858
0.6460913882417105 InChI=1S/C18H16N2O2/c21-18-15-11-14(22-12-13-5-2-1-3-6-13)8-9-16(15)19-17-7-4-10-20(17)18/h1-3,5-6,8-9,11H,4,7,10,12H2 360.0;1877.0;1013.0;1013.0;1113.0;1201.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]([c])c([c])[C]Oc1[c][c][c][c][c]1;157.0456:[c]1[c][c][c]c2c1nc([C])nc2=O;158.0576:[c]1[c][c][c]c2c1nc([C])nc2=O;159.0614:[c]1[c][c][c]c2c1nc([C])nc2=O;176.0685:[c]1[c]c([c]c2c1n[c]nc2=O)O[C] 292.121177752 CNP0321956 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C11H8O]+;157.0456:[C9H5N2O]+;158.0576:[C9H5N2O]+H+;159.0614:[C9H5N2O+H]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA GRMACNJFEQDOON 80.59484206728128 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0321956 0.828276819472351
0.642944877926938 InChI=1S/C15H17FN2O3/c16-11-2-1-10-6-17(13-7-20-8-13)4-3-12-9-21-15(19)18(12)14(10)5-11/h1-2,5,12-13H,3-4,6-9H2 1194.0;1920.0;2020.0;1294.0;1725.0;1194.0;1318.0;1058.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]([c][c]N1[C]([C])[C]OC1=O)F;157.0456:[c]([c][c]N1[C]([C])[C]OC1=O)F;158.0576:[c]1[c]c([C][N][C]2[C]O[C]2)[c][c][c]1;158.1191:[C]([C][C][C][O])N([C])[C]1[C]O[C]1;159.0614:[c]1[c]c([C][N][C]2[C]O[C]2)[c][c][c]1;164.0926:[c]1[c]c([C])c([c]c1F)[N][C]([C])[C];176.0685:[c]1[c]c2[C][N][C][C][C][N]c2[c]c1F 292.122320624 CNP0007739 C15H17FN2O3 91.0544:[C7H5+H]+H+;156.0531:[C7H6FNO2]+H+;157.0456:[C7H6FNO2+H]+H+;158.0576:[C10H10NO-2H]+;158.1191:[C8H14NO2+H]+H+;159.0614:[C10H10NO-H]+;164.0926:[C10H10FN]+H+;176.0685:[C10H10FN2-H]+ UHFFFAOYSA UAJIXSYCUGUCPP 80.20233954132702 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0007739 0.7776040947047694
0.6397846837602689 InChI=1S/C18H16N2O2/c1-2-11-3-5-12(6-4-11)17-14-8-7-13(21)9-16(14)22-18(20)15(17)10-19/h3-9,17,21H,2,20H2,1H3 696.0;1324.0;1932.0;1056.0;1156.0;2132.0;1256.0;796.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;95.086:[C]([C])c([c][c])[c][c];156.0531:[c]([c])c([c])[C]c1[c][c]c([c][c]1)[O];157.0456:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];158.0576:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];158.1191:[C]([C])c1[c][c]c([c][c]1)[C]c([c])[c];159.0614:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];176.0685:[c]1[c]c([c]c([c]1)OC(=[C]C#N)[N])[O] 292.12117775200005 CNP0408227 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H9+H]+H+;156.0531:[C11H8O]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;158.1191:[C12H11+2H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA QLNOPUGHMYGZAB 79.8081300619873 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1;176.0685_12.5 8 11 267 267_CNP0408227 0.7790101691612346
0.604422157618245 InChI=1S/C18H16N2O2/c1-20-7-6-11-8-14-17(22-10-21-14)16-13-5-3-2-4-12(13)9-19-18(20)15(11)16/h2-5,8-9,18H,6-7,10H2,1H3 1061.0;1920.0;1989.0;1573.0;1473.0;1373.0;2032.0;1058.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;123.0803:[C]([C])N([C])[C]N=[C][c][c];156.0531:[c]1[c][c]c([C]=[N])c([c]1)-[c][c]O[C];157.0456:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];158.0576:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];159.0614:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];164.0926:[C]1[C]c([c][c][O])[c][C](N=[C])N1[C];176.0685:[C]1[C]c2[c]c3c([c]c2[C][N]1)O[C]O3 292.121177752 CNP0369682 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C10H7NO-H]+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA IYXPLTSTKGDBLL 75.39693179904081 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0369682 0.7582830371667618
0.6018644979506862 InChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3 1156.0;1056.0;1056.0;1156.0;1156.0 2 156.0531:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];157.0456:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];158.0576:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];159.0614:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];176.0685:[C]1([C]O[C])[C][C]([C]([C]([O])O1)[O])[O] 292.1158176 CNP0262875 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H9O4]+;158.0576:[C7H9O4]+H+;159.0614:[C7H9O4+H]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA GDSQVKRZOYJXNE 75.07788378088081 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0262875 0.7376402098573028
0.6005169123143176 InChI=1S/C12H20O8/c1-4-10-5(2-7(14)17-4)18-12-11(20-10)9(16)8(15)6(3-13)19-12/h4-16H,2-3H2,1H3 1156.0;1056.0;1056.0;1156.0;1256.0 2 156.0531:[C]12[C][C]([O])O[C][C]1O[C][C]O2;157.0456:[C]12[C][C]([O])O[C][C]1O[C][C]O2;158.0576:[C]12[C][C]([O])O[C][C]1O[C][C]O2;159.0614:[C]12[C][C]([O])O[C][C]1O[C][C]O2;176.0685:[C]12[C][C]([O])O[C][C]1O[C][C](O2)[O] 292.1158176 CNP0161427 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H9O4]+;158.0576:[C7H9O4]+H+;159.0614:[C7H9O4+H]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA KQQPVDNYGOQDHJ 74.90978302375598 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0161427 0.7349351756922844
0.5976613598584412 InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22) 653.0;1256.0;1156.0;1056.0;796.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];157.0456:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;158.0576:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;159.0614:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;176.0685:[c]1[c][c][c]c([c]1)[C][N][C]([C])C(=O)[O] 292.121177752 CNP0365508 C18H16N2O2 91.0544:[C7H6]+H+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA ZJSUEWDIHUPPRO 74.55357521262493 91.0544_45.8;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0365508 0.7874228534858358
0.5853818791587311 InChI=1S/C18H16N2O2/c1-2-22-14-8-9-15(17(21)10-14)18-16(11-19-12-20-18)13-6-4-3-5-7-13/h3-12,21H,2H2,1H3 1324.0;2649.0;1785.0;1672.0;1572.0;1572.0;1773.0;1225.0 2 91.0544:[c]1[c][c][c]c([c]1)-[c];123.0803:[C]([C])Oc([c][c][c]-[c])[c];156.0531:[C]([C])Oc1[c][c]c([c][c]1)-[c]n[c];157.0456:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;158.0576:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;159.0614:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;164.0926:[C]([C])Oc1[c][c]c(c([c]1)[O])-[c][c];176.0685:[C]([C])Oc1[c][c]c(c([c]1)[O])-[c]n[c] 292.121177752 CNP0073710 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C9H6N2O-H]+;158.0576:[C9H6N2O]+;159.0614:[C9H6N2O]+H+;164.0926:[C10H9O2+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA SQJNKBMFONAESM 73.02180613835411 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0073710 0.735654074489937
0.5639823216470271 InChI=1S/C12H20O8/c1-6(13)20-10(2)4-7(14)11(16)5-8(15)19-9(18-3)12(10,11)17/h7-9,14-17H,4-5H2,1-3H3 1256.0;1144.0;1044.0;1144.0 2 157.0456:[C]1([C]C([C])([C](C1([C])[O])[O])[O])[O];158.0576:C([C])(=O)OC([C])([C][C][O])[C][O];159.0614:C([C])(=O)OC([C])([C][C][O])[C][O];176.0685:[C]([C])([C]([C][C]([O])O[C]O[C])[O])[O] 292.1158176 CNP0420390 C12H20O8 157.0456:[C7H11O4-2H]+;158.0576:[C7H11O4-H]+;159.0614:[C7H11O4]+;176.0685:[C7H13O5-H]+ UHFFFAOYSA XBRNTTFVNNKQAM 70.35237888804032 157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0420390 0.7139107910442669
0.5629683986750571 InChI=1S/C12H20O8/c1-3-5(4-2)11(18)20-12-8(15)6(13)7(14)9(19-12)10(16)17/h5-9,12-15H,3-4H2,1-2H3,(H,16,17) 1256.0;1156.0;1056.0;1056.0 2 157.0456:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];158.0576:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];159.0614:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];176.0685:[C]([C])[C]C(=O)O[C]([C]([C][O])[O])[O] 292.1158176 CNP0334891 C12H20O8 157.0456:[C7H11O4-2H]+;158.0576:[C7H11O4-H]+;159.0614:[C7H11O4]+;176.0685:[C7H11O5]+H+ UHFFFAOYSA DSDKCHXYBGANNO 70.225899935865 157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0334891 0.7131239212480395
0.5431180188211138 InChI=1S/C18H16N2O2/c1-11(2)12-6-7-15-13(9-12)14(18(21)22)10-17(20-15)16-5-3-4-8-19-16/h3-11H,1-2H3,(H,21,22) 1224.0;1685.0;1585.0;1685.0;1785.0;2448.0;1325.0 2 95.086:[c][c]c([c])[C]([C])[C];156.0531:[c]1[c]c([c]c([c][C]=O)[c]1)[C]([C])[C];157.0456:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;158.0576:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;159.0614:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;164.0926:[C]([C])([C])c([c])[c][c]c([c])C(=O)[O];176.0685:[c]1[c][c]c(-c([c][c]C(=O)[O])[n])n[c]1 292.121177752 CNP0112579 C18H16N2O2 95.086:[C7H10]+H+;156.0531:[C11H9O-H]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;164.0926:[C10H11O2]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA PRUCDCVAOWLHDX 67.74972046896644 95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0112579 0.7232129654048881
0.5431180188211138 InChI=1S/C18H16N2O2/c1-11(2)13-3-4-16-14(9-13)15(18(21)22)10-17(20-16)12-5-7-19-8-6-12/h3-11H,1-2H3,(H,21,22) 1224.0;1685.0;1585.0;1685.0;1785.0;2448.0;1325.0 2 95.086:[c][c]c([c])[C]([C])[C];156.0531:[c]1[c]c([c]c([c][C]=O)[c]1)[C]([C])[C];157.0456:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];158.0576:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];159.0614:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];164.0926:[C]([C])([C])c([c])[c][c]c([c])C(=O)[O];176.0685:[c]1[c]c([c][c]n1)-c([c][c]C(=O)[O])[n] 292.121177752 CNP0299369 C18H16N2O2 95.086:[C7H10]+H+;156.0531:[C11H9O-H]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;164.0926:[C10H11O2]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA FEYLOYRRVSDAEY 67.74972046896644 95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0299369 0.7229707927504445
0.5352314916560057 InChI=1S/C18H16N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,11-12,21-22H,9-10H2 808.0;1773.0;1673.0;1325.0;1225.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]1[c]c([c][c]c1[O])[C][c][c]n[c];157.0456:[c]1[c]c([c][c]c1[O])[C][c][c]n[c];158.0576:[c]1[c]c([c][c]c1[O])[C]c([c])n[c];159.0614:[c]1[c]c([c][c]c1[O])[C]c([c])n[c] 292.121177752 CNP0355935 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+ UHFFFAOYSA ZTMRSAAMNPFCIE 66.76593795321278 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1 5 11 267 267_CNP0355935 0.7024022913679545
0.5337721416674288 InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) 1324.0;1629.0;1529.0;1529.0;1529.0;1324.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;156.0531:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];157.0456:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];158.0576:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];159.0614:[c]([c])c1[c]c([c][c][c]1)N=C([N])[O];176.0685:[c]1[c][c]c(c([c]1)O[C])[N]C(=N[c])[O] 292.121177752 CNP0082969 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C9H7N2O]+;176.0685:[C9H9N2O2-H]+ UHFFFAOYSA ISADADAHPHHLEM 66.58389546821645 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0082969 0.7067749602076238
0.5329697489215517 InChI=1S/C12H20O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h5-10,12-16H,1-4H2,(H,17,18) 1592.0;1492.0;1392.0;1392.0;1244.0 2 156.0531:[C]([C])[C][C]O[C]O[C]C(=O)[O];157.0456:[C]([C])[C][C]O[C]O[C]C(=O)[O];158.0576:[C]([C])[C][C]O[C]O[C]C(=O)[O];159.0614:[C]([C])[C][C]O[C]O[C]C(=O)[O];176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0216236 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA YSQVRHWOIXJOLQ 66.48380325555613 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0216236 0.6945090943561211
0.5130876132206244 InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)14-12(9(3)19)13(18-21-14)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20) 1909.0;2649.0;753.0;1903.0;1803.0;1703.0;1572.0 2 91.0544:[c]1[c]c([c][c][c]1)-[c];123.0803:[c][c]c([c])-[c][c][C]([C])[O];156.0531:[C]([C])(c1[c]noc1C(=[N])[O])[O];157.0456:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];158.0576:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];159.0614:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];176.0685:[c][c]c([c][c])-c1c([C]([C])[O])[c]on1 292.122320624 CNP0007586 C15H17FN2O3 91.0544:[C7H4+2H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C6H6N2O3+H]+H+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA MEHMQUMPPOXSKX 64.00366249538085 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0007586 0.68920590979803
0.4972485886433703 InChI=1S/C18H16N2O2/c1-9-15(11(3)21)6-13-5-14-7-16(12(4)22)10(2)20-18(14)8-17(13)19-9/h5-8H,1-4H3 2649.0;2548.0;1324.0;1224.0 2 156.0531:c1([C])c([c][c]c([c][c])n1)C([C])=O;157.0456:c([C])(c([c])C([C])=O)n[c][c][c][c];158.0576:c1([C])c([c]c([c])c([c])n1)C([C])=O;159.0614:c1([C])c([c]c([c])c([c])n1)C([C])=O 292.121177752 CNP0025141 C18H16N2O2 156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+ UHFFFAOYSA OZRMSYBAGNVOAD 62.02786819207402 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1 4 11 267 267_CNP0025141 0.7051490939597245
0.490480604284484 InChI=1S/C13H16N4O4/c1-8(18)17-6-3-9(11(17)13(20)21-2)16-12(19)10-7-14-4-5-15-10/h4-5,7,9,11H,3,6H2,1-2H3,(H,16,19) 1266.0;1366.0;653.0;1058.0 2 156.0531:C([C])([N][C]([C][N])C(=O)O[C])=O;158.0576:C([C])([N][C]([C][N])C(=O)O[C])=O;164.0926:[c]1[c]n[c]c(C(=N[C][C][C])[O])n1;176.0685:[c]1[c]n[c]c(C(=N[C][C][C][N])[O])n1 292.117154992 CNP0035793 C13H16N4O4 156.0531:[C6H8N2O3]+;158.0576:[C6H8N2O3+H]+H+;164.0926:[C8H9N3O]+H+;176.0685:[C8H9N4O-H]+ UHFFFAOYSA YEBGFUOYIYYWLZ 61.18361513369057 156.0531_8.9;158.0576_999.0;164.0926_37.5;176.0685_12.5 4 11 267 267_CNP0035793 0.6787010825889312
0.4651387120468398 InChI=1S/C18H16N2O2/c1-2-11-10-20-8-7-13-12-5-3-4-6-15(12)19-17(13)16(20)9-14(11)18(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22) 1877.0;1520.0;1420.0;1465.0 2 91.0544:[c][c][c]c=[C][C][C];158.0576:[C]([C])C1=[C]N([C][C])[C][C]=C1[C]=O;159.0614:[C]([C])C1=[C]N([C][C])[C][C]=C1[C]=O;176.0685:[C]1[C][C][C]=C2[C]=C([C]=[C]N12)C(=O)[O] 292.121177752 CNP0310376 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H10NO-2H]+;159.0614:[C10H10NO-H]+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA CZBXROWRBACCHV 58.02241249308999 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0310376 0.6604431607572046
0.4611077680238857 InChI=1S/C15H17FN2O3/c1-10(19)17-7-13-14(8-17)21-9-15(20)18(13)6-11-2-4-12(16)5-3-11/h2-5,13-14H,6-9H2,1H3 789.0;1889.0;1989.0;2089.0;1318.0;1920.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]([c][c][C][N]C([C][O])=O)[c]F;157.0456:[c]([c][c][C][N]C([C][O])=O)[c]F;158.0576:[c]([c][c][C][N]C([C][O])=O)[c]F;164.0926:[c]1[c]c([c][c]c1F)[C][N][C][C][C];176.0685:[c][c]c([c][c])[C]N1[C][C]O[C]C1=O 292.12232062400005 CNP0004084 C15H17FN2O3 91.0544:[C7H6]+H+;156.0531:[C7H6FNO2]+H+;157.0456:[C7H6FNO2+H]+H+;158.0576:[C7H6FNO2+2H]+H+;164.0926:[C10H10FN]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA FTRDIZQUVXSIAQ 57.51958378677313 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0004084 0.662149467677026
0.454736944238632 InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22) 1672.0;1224.0;1784.0;2067.0;2167.0;2448.0 2 91.0544:[c]([c])[c][C][C]=[C][C];95.086:[C]([C]=C([C])[C])[c][c];157.0456:[c]1[c][c]c2c(c1[C]=O)n[c][c]n2;158.0576:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;159.0614:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;176.0685:[C]([C]=C([C])[C])[c][c]n[c][c]C(=O)[O] 292.121177752 CNP0318062 C18H16N2O2 91.0544:[C7H8-H]+;95.086:[C7H10]+H+;157.0456:[C9H2N2O+2H]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA WLQXISHGKXGNFV 56.724873400355 91.0544_45.8;95.086_11.2;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0318062 0.6772187132328844
0.4538352662883229 InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)19-15-8-4-6-13(18(21)22)17(15)20-14/h3-9H,10H2,1-2H3,(H,21,22) 1672.0;1224.0;1784.0;2067.0;2167.0;2649.0 2 91.0544:[c]([c])[c][C][C]=[C][C];95.086:[C]([C]=C([C])[C])[c][c];157.0456:[c]1[c][c]c2c(c1[C]=O)n[c][c]n2;158.0576:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;159.0614:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;176.0685:[c]1[c][c]c(c(c1C(=O)[O])n[c][c])[n] 292.121177752 CNP0303982 C18H16N2O2 91.0544:[C7H8-H]+;95.086:[C7H10]+H+;157.0456:[C9H2N2O+2H]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA CVDTVMVFBZCMRF 56.61239613580194 91.0544_45.8;95.086_11.2;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0303982 0.6778800244393522
0.4459599539661947 InChI=1S/C18H16N2O2/c21-18(8-7-13-4-3-11-22-13)20-10-9-17-15(12-20)14-5-1-2-6-16(14)19-17/h1-8,11,19H,9-10,12H2 2141.0;1772.0;1639.0;796.0 2 91.0544:[c]([c][c][c][c][C])[c];158.0576:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2;159.0614:[c]1[c][c]oc1[C]=[C][C]N([C][C])[C];176.0685:[c]1[c][c]oc1[C]=[C]C(N([C][C])[C])=O 292.121177752 CNP0266588 C18H16N2O2 91.0544:[C7H6]+H+;158.0576:[C9H8N2O-2H]+;159.0614:[C10H11NO-2H]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA VKMLEZMTTVDFBL 55.630012583902655 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0266588 0.6821569825311221
0.2640499424375432 InChI=1S/C15H19NO5/c1-20-7-6-16-13(17)9-12(15(18)19)14(16)10-4-3-5-11(8-10)21-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/p-1 1213.0;1013.0;1113.0;1213.0;1001.0 2 91.0544:[c]1[c][c][c][c]c1[C];157.0456:[C]([C][N]C([C][C]C(=O)[O-])=O)[O];159.0614:[C]([C][N]C([C][C]C(=O)[O-])=O)[O];164.0926:[c]1[c][c]c([c]c1[C][C][C]=O)O[C];176.0685:[c]1[c][c]c([c]c1[C][N]C([C])=O)O[C] 292.11904625591 CNP0188947 C15H18NO5- 91.0544:[C7H4+2H]+H+;157.0456:[C6H7NO4]+;159.0614:[C6H7NO4+H]+H+;164.0926:[C10H9O2+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA ZUMXXOQYNDBPBQ 32.93816292234343 91.0544_45.8;157.0456_37.5;159.0614_79.1;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0188947 0.5533259249042536
0.2427271272836566 InChI=1S/C13H16N4O4/c1-6-5-9(15-17(6)4)12(18)14-8(3)11-10(13(19)20)7(2)16-21-11/h5,8H,1-4H3,(H,14,18)(H,19,20) 1048.0;753.0;1567.0;1767.0;1660.0;1573.0 2 123.0803:c1([C])[c]c([C][N])nn1[C];156.0531:[C]([C])(c1c([c]no1)C(=O)[O])[N];157.0456:[C]([C])(c([c]C(=O)[O])o)[N][C]=O;159.0614:[C]([C])(c([c]C(=O)[O])o)[N][C]=O;164.0926:c1([C])[c]c(C([N][C]([C])[c])=O)nn1;176.0685:c1([C])[c]c([C]([C])[N]C([c][c])=O)on1 292.117154992 CNP0047937 C13H16N4O4 123.0803:[C6H8N3]+H+;156.0531:[C6H6N2O3+H]+H+;157.0456:[C6H6NO4]+H+;159.0614:[C6H6NO4+2H]+H+;164.0926:[C8H9N3O]+H+;176.0685:[C9H8N2O2]+ UHFFFAOYSA CVSAKVHIFGAHTG 30.278308680307934 123.0803_8.9;156.0531_8.9;157.0456_37.5;159.0614_79.1;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0047937 0.5167527798529099
0.1761960883928887 InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)12-13(18-21-14(12)9(3)19)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20) 1909.0;753.0;2649.0;2543.0;1572.0 2 91.0544:[c]1[c]c([c][c][c]1)-[c];156.0531:[C]([C])(c1c([c]no1)C(=[N])[O])[O];159.0614:[c][c]c([c])-[c][c]C(=N[C]([C])[C])[O];164.0926:[C]([C])([C])N=C([c]c(-c([c])[c])[n])[O];176.0685:[c][c]c([c][c])-c1[c]c([C]([C])[O])on1 292.12232062400005 CNP0088924 C15H17FN2O3 91.0544:[C7H4+2H]+H+;156.0531:[C6H6N2O3+H]+H+;159.0614:[C10H11NO-2H]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA UAWBNFWJINZXBH 21.979082487917363 91.0544_45.8;156.0531_8.9;159.0614_79.1;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0088924 0.4738957538942584
0.1457560031606575 InChI=1S/C18H16N2O2/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15/h1-6,9,17,19-20H,7-8,10H2 1573.0;2649.0;1616.0;796.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];123.0803:[C]1[C][c]c([C]([c][c])[N]1)[n];159.0614:[c]1[c]c([c]c([c]1)O[C])[C][N][C][C];176.0685:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C] 292.121177752 CNP0195508 C18H16N2O2 91.0544:[C7H4+2H]+H+;123.0803:[C7H8N2+2H]+H+;159.0614:[C10H11NO-2H]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA ZLAJKSCIINOCQJ 18.181920187886146 91.0544_45.8;123.0803_8.9;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0195508 0.4852553106585967
0.142879394515258 InChI=1S/C15H17FN2O3/c1-17-12-5-18(10-7-20-8-10)6-14(12)21-13-4-9(16)2-3-11(13)15(17)19/h2-4,10,12,14H,5-8H2,1H3 1989.0;2089.0;1651.0;1280.0 2 156.0531:[c]([c]c(c([c])C([N][C])=O)[O])F;157.0456:[c]([c]c(c([c])C([N][C])=O)[O])F;164.0926:[C]1([C]O[C]1)N2[C][C]([C][C]2)N([C])[C];176.0685:[c]1[c][c][c]c2c1C(N([C])[C][C]O2)=O 292.122320624 CNP0016221 C15H17FN2O3 156.0531:[C7H5FNO2+H]+H+;157.0456:[C7H5FNO2+2H]+H+;164.0926:[C9H14N2O-2H]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA QAJJNVWNTHOCLS 17.823085781972946 156.0531_8.9;157.0456_37.5;164.0926_37.5;176.0685_12.5 4 11 267 267_CNP0016221 0.4624777638078138
0.1379886321758309 InChI=1S/C17H21ClO2/c1-11(2)6-5-8-17(4)9-7-13-14(19)10-12(3)15(18)16(13)20-17/h6-7,9-10,19H,5,8H2,1-4H3 1056.0;1420.0;1772.0;2144.0;1572.0 2 95.086:[C]([C][C][C][C])=[C][C];123.0803:[C]([C][C]C([C])([C])[O])=[C][C];157.0456:[C]1=[C][c]c([c]Cl)OC1([C])[C];158.1191:[C]([C][C][C]([C])[C]=[C][c][c])=C([C])[C];164.0926:[C]([C])C1([C])[C]=[C]c(c([c])[O])[c]O1 292.123007592 CNP0317038 C17H21ClO2 95.086:[C7H11]+;123.0803:[C8H12O-H]+;157.0456:[C8H7ClO+2H]+H+;158.1191:[C12H16-2H]+;164.0926:[C10H11O2]+H+ UHFFFAOYSA DNMKGIIERXLHEW 17.21300147268129 95.086_11.2;123.0803_8.9;157.0456_37.5;158.1191_8.7;164.0926_37.5 5 11 267 267_CNP0317038 0.46127093942505976
0.1348139758267228 InChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3 1324.0;696.0;1420.0;2296.0;1529.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;123.0803:C([C][C]N([C])[C][c][c])#N;156.0531:[c]1[c][c]c2[c][c]c(c([c])c2[c]1)o;164.0926:C([C][C]N([C])[C]c([c]c=O)[c])#N;176.0685:C([C][C][N][C]c1[c]c(=O)o[c][c]1)#N 292.121177752 CNP0068890 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C11H6O+H]+H+;164.0926:[C9H10N2O+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA RIZNIODYYIYWML 16.81698794931493 91.0544_45.8;123.0803_8.9;156.0531_8.9;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0068890 0.4666183553987749
0.0262561120775761 InChI=1S/C13H16N4O4/c1-2-3-4-5-6-9-14-15-12-8-7-11(16(18)19)10-13(12)17(20)21/h5-10,15H,2-4H2,1H3 713.0;1572.0 2 95.086:[C]([C])[C][C][C]=[C][C];123.0803:[C]([C])[C][C]=[C][C]=N[N][c] 292.11715499199994 CNP0387882 C13H16N4O4 95.086:[C7H12-H]+;123.0803:[C7H10N2]+H+ UHFFFAOYSA GZYMTRHDILKNLG 3.2752444076865213 95.086_11.2;123.0803_8.9 2 11 267 267_CNP0387882 0.37346991724949635
1.0 InChI=1S/C19H15NO2/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)19(22)15-9-5-6-10-16(15)20-13/h2-12H,1H3,(H,20,22) 1001.0;612.0;653.0;448.0;348.0;960.0;2077.0;2077.0;1572.0;1001.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];92.058:[c]1[c][c][c]c([c]1)[n];118.0642:[c]1[c][c][c]c([c]1)n[c][C];131.0171:[C](=[C][c])C(c([c][C])c=O)=O;136.0757:[C](=[C][c][c])C([c]c([C])[n])=O;155.0494:[c]1[c][c][c]c([c]1)[C]=[C]C([c][c])=O;156.0502:[c]1[c][c][c]c([c]1)[C]=[C]C([c][c])=O;157.0463:[c]1[c][c]c2c([c]1)nc([C])[c]c2=O;158.0582:[c]1[c][c]c2c([c]1)nc([C])[c]c2=O;210.0436:[c]1[c][c]c2c([c]1)n[c]c(C([C]=[C][c])=O)c2=O 289.11027872000005 CNP0265283 C19H15NO2 91.0544:[C7H6]+H+;92.058:[C6H5N]+H+;118.0642:[C8H8N]+;131.0171:[C8H5O2-2H]+;136.0757:[C8H7NO+2H]+H+;155.0494:[C11H7O]+;156.0502:[C11H7O]+H+;157.0463:[C10H8NO-H]+;158.0582:[C10H8NO]+;210.0436:[C13H7NO2]+H+ UHFFFAOYSA GLMXCYNQAMJMGO 126.01599134895238 91.0544_399.6;92.058_93.2;118.0642_9.3;131.0171_15.7;136.0757_126.5;155.0494_999.0;156.0502_18.3;157.0463_25.0;158.0582_98.2;210.0436_26.6 10 32 279 279_CNP0265283 1.0
0.9445948628453948 InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H 708.0;1172.0;1225.0;1572.0;1572.0;448.0;448.0;2648.0;808.0;2548.0;708.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];92.058:[c]1[c][c][c]c([c]1)[n];115.0334:[c]1[c][c]c2[c][c]nc2[c]1;118.0642:[c]1[c][c]c2[c][c]nc2[c]1;131.0171:[C](=[C][c])C([C]=C([c][c])[O])=O;155.0494:[c]1[c][c][c]c([c]1)[C]=[C]C([C]=[C])=O;156.0502:[c]1[c][c][c]c([c]1)[C]=[C]C([C]=[C])=O;157.0463:[c]([c])c1c([c])c([C]=[C][C]=O)[c]n1;158.0582:[c]([c])c1c([c])c([C]=[C][C]=O)[c]n1;192.0329:[c]1[c][c]c2c([C]=[C]C([C]=[C])=O)[c]nc2[c]1;210.0436:[c]([c])c([c])C(=[C]C([C]=[C]c1[c]n[c][c]1)=O)[O] 289.11027872000005 CNP0284817 C19H15NO2 91.0544:[C7H4+2H]+H+;92.058:[C6H5N]+H+;115.0334:[C8H6N-H]+;118.0642:[C8H6N+H]+H+;131.0171:[C8H5O2-2H]+;155.0494:[C11H7O]+;156.0502:[C11H7O]+H+;157.0463:[C10H7NO]+;158.0582:[C10H7NO]+H+;192.0329:[C13H7NO-H]+;210.0436:[C13H9NO2-H]+ UHFFFAOYSA JHVGLDQLTODGLI 119.03405806459013 91.0544_399.6;92.058_93.2;115.0334_8.8;118.0642_9.3;131.0171_15.7;155.0494_999.0;156.0502_18.3;157.0463_25.0;158.0582_98.2;192.0329_28.3;210.0436_26.6 11 32 279 279_CNP0284817 0.957271914227056
0.69762565273711 InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1 1168.0;1268.0;1936.0;1324.0;1256.0;2196.0;2296.0;2396.0;1156.0;708.0;808.0;808.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;95.0846:[C]([C])[C][c][c][c][c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:c([C])([c]O[C]([C])C(=O)[O-])[c]o;157.0463:c([C])([c]O[C]([C])C(=O)[O-])[c]o;158.0582:c([C])([c]O[C]([C])C(=O)[O-])[c]o;164.0548:[c]1[c][c][c][c]c1O[C]([C])C(=O)[O-];174.0218:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:[c]1[c][c]c(c([C])c1O[C]([C])C(=O)[O-])o;210.0436:[c]([c])c(c([C])[c]oc=O)O[C]([C])C(=O)[O-] 289.10814722391 CNP0222590 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;95.0846:[C7H9+H]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;158.0582:[C7H7O4+2H]+H+;164.0548:[C9H6O3+H]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H9O4-H]+;210.0436:[C10H9O5]+H+ UHFFFAOYSA CIESTRWQJLTKEP 87.91198822012691 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;158.0582_98.2;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 13 32 279 279_CNP0222590 0.7724785786086281
0.6580218726110729 InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-16-10(2)13(7-6-12(11)16)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)/p-1 2296.0;1168.0;1268.0;2396.0;1451.0;708.0;1324.0;708.0;796.0;1256.0;1056.0;1936.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;95.0846:[C]([C])[C][C][c][c][c];115.0334:[c]([C])[c]O[C]C(=O)[O-];131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:c([C])(c([c])O[C]C(=O)[O-])[c]o;157.0463:c([C])(c([c])O[C]C(=O)[O-])[c]o;164.0548:[c]1[c][c][c]c([C])c1O[C]C(=O)[O-];174.0218:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];187.0277:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C];192.0329:[c]1[c][c]c(c([C])c1O[C][C]=O)oc=O;210.0436:[c]([c])c(c([C])[c]oc([c])=O)O[C]C(=O)[O-] 289.10814722391 CNP0170025 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H6O4+H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA YVTVBWFDAIAGQJ 82.92127860637841 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 12 32 279 279_CNP0170025 0.7423819640368104
0.641897830016299 InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)/p-1 2196.0;1651.0;1451.0;1324.0;1772.0;2132.0;2132.0;2396.0;708.0;708.0;808.0;1056.0;2284.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[C]([C])[C]c([c][C])[c];95.0846:[C]([C])[C]c([c][C])[c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C])(C(=O)[O-])O[c][c]c([c])o;156.0502:[C]([C])(C(=O)[O-])O[c][c]c([c])o;157.0463:[C]([C])(C(=O)[O-])Oc([c])[c][c]o;164.0548:[c]1[c]c([c][c][c]1)O[C]([C])C(=O)[O-];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)[O];192.0329:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C]=O;210.0436:[c]([C])[c]c([c][c]O[C]([C])C(=O)[O-])oc=O 289.10814722391 CNP0068367 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H10-2H]+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H5O4+2H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA MTPBMABINRMNSM 80.88939139424524 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 13 32 279 279_CNP0068367 0.7316856179998723
0.5885279381103947 InChI=1S/C16H18O5/c1-3-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19/h6-10H,3-5H2,1-2H3,(H,18,19)/p-1 2132.0;1651.0;2396.0;1451.0;708.0;1324.0;708.0;796.0;1420.0;1056.0;1936.0;2132.0 2 92.058:[C]([C])[C][C][c][c][c];95.0846:[C]([C])[C][C][c][c][c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:[c]1[c][c][c]c([c]1)oc([c])=O;151.0059:[C]([C])(C(=O)[O-])O[c][c]c([c])o;156.0502:[C]([C])(C(=O)[O-])O[c][c]c([c])o;157.0463:[C]([C])(C(=O)[O-])Oc([c])[c][c]o;164.0548:[c]1[c]c([c][c][c]1)O[C]([C])C(=O)[O-];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C][C];192.0329:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C]=O;210.0436:[c][c]c([c][c]oc([c])=O)O[C]([C])C(=O)[O-] 289.10814722391 CNP0054226 C16H17O5- 92.058:[C7H10-2H]+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H4O2-H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H5O4+2H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA PFSYWBCTACXLCS 74.16393155753629 92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 12 32 279 279_CNP0054226 0.6920341001683006
0.5733620236126161 InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)/p-1 708.0;1168.0;808.0;1268.0;1044.0;1532.0;1520.0;808.0;1256.0;1224.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c][c]c(c([C])c1O[C])oc=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0303142 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA RVYSPAKAASKYTF 72.25278380738527 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 10 32 279 279_CNP0303142 0.6782803674578384
0.567304957118365 InChI=1S/C16H18O5/c1-3-8-20-11-4-5-12-10(2)13(6-7-15(17)18)16(19)21-14(12)9-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)/p-1 708.0;2196.0;808.0;2296.0;1044.0;1532.0;708.0;796.0;1772.0;1224.0;2648.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[c]([c])c([c][C])[c][c];115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C][c]c(=O)o[c][c])C(=O)[O-];156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c]c([c]c([c]1)oc=O)O[C][C];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0254551 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H6+H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA VWQCGYKQUFBDTK 71.48949656844569 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 11 32 279 279_CNP0254551 0.6740912226856558
0.5669428086651953 InChI=1S/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/p-1 708.0;2196.0;808.0;2296.0;1044.0;1532.0;708.0;808.0;1772.0;1224.0;2648.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[c]([c])c([c][C])[c][c];115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C][c]c(=O)o[c][c])C(=O)[O-];156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c]c([c]c([c]1)oc=O)O[C][C];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)[O];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0052706 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H6+H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA SPPYHVJPDIUHNY 71.44386007210402 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 11 32 279 279_CNP0052706 0.6737722489173866
0.5270204982569151 InChI=1S/C19H15NO2/c21-18-16-12-8-9-13(10-12)17(16)19(22)20(18)15-7-3-5-11-4-1-2-6-14(11)15/h1-9,12-13,16-17H,10H2 1877.0;796.0;696.0;1877.0;1967.0;1834.0;2034.0;1058.0;1158.0;1656.0 2 91.0544:[C]1=[C][C]2[C][C]1[C][C]2;92.058:[C]1=[C][C]2[C][C]1[C][C]2;115.0334:[c]1[c][c]c(c([c][c])[c]1)[N];118.0642:[c]1[c][c]c(c([c][c])[c]1)[N];136.0757:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;137.0791:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;156.0502:[c]1[c][c]c(c([c][c])c1[c])[N][C]=O;157.0463:[c]1[c][c]c(c([c][c])c1[c])[N][C]=O;158.0582:[C]1=[C][C]2[C][C]1[C]3[C]2[C]N([c])C3=O;210.0436:[c]([c])c1[c][c][c]c(c1[c][c])N(C([C])=O)[C]=O 289.11027872000005 CNP0058447 C19H15NO2 91.0544:[C7H8-H]+;92.058:[C7H8]+;115.0334:[C8H5N]+;118.0642:[C8H5N+2H]+H+;136.0757:[C8H8NO+H]+H+;137.0791:[C8H8NO+2H]+H+;156.0502:[C10H6NO]+;157.0463:[C10H6NO]+H+;158.0582:[C10H8NO]+;210.0436:[C13H8NO2]+ UHFFFAOYSA ZQKAEDZRDAKWCT 66.41301054906398 91.0544_399.6;92.058_93.2;115.0334_8.8;118.0642_9.3;136.0757_126.5;137.0791_83.3;156.0502_18.3;157.0463_25.0;158.0582_98.2;210.0436_26.6 10 32 279 279_CNP0058447 0.64484408392516
0.5094378591510148 InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)/p-1 2384.0;1168.0;1268.0;1044.0;1520.0;808.0;1256.0;1224.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;151.0059:[c]1[c]c([C]C(=O)[O-])c(=O)o[c]1;156.0502:[c]([C])[c]oc([c][C]C(=O)[O-])=O;164.0548:[c]1[c][c]c(c([C])c1O[C])oc=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:c1([C])[c]c([c][C])oc(c1[C]C(=O)[O-])=O 289.10814722391 CNP0037108 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H2O4]+H+;156.0502:[C7H5O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA XINURALAQUCABZ 64.1973168516031 91.0544_399.6;92.058_93.2;131.0171_15.7;151.0059_8.5;156.0502_18.3;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 9 32 279 279_CNP0037108 0.6309570567766686
0.4724038313398574 InChI=1S/C16H18O5/c1-8(2)20-13-6-5-11-9(3)12(7-14(17)18)16(19)21-15(11)10(13)4/h5-6,8H,7H2,1-4H3,(H,17,18)/p-1 2384.0;1168.0;1268.0;1684.0;1520.0;808.0;1256.0;1224.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;151.0059:[c]1[c]c([C]C(=O)[O-])c(=O)o[c]1;156.0502:[c]([C])[c]oc([c][C]C(=O)[O-])=O;164.0548:c1([C])c([c])[c]oc(c1[C][C]=O)=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:c1([C])[c]c([c][C])oc(c1[C]C(=O)[O-])=O 289.10814722391 CNP0023271 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H2O4]+H+;156.0502:[C7H5O4+2H]+H+;164.0548:[C9H6O3+H]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA SZSIOVMTHFGRAI 59.53043712333544 91.0544_399.6;92.058_93.2;131.0171_15.7;151.0059_8.5;156.0502_18.3;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 9 32 279 279_CNP0023271 0.6028066891235482
0.3079517023545118 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1 665.0;665.0;665.0;653.0;853.0;305.0 2 115.0334:C([C][N]C(=[N])[N])(=O)[O];118.0642:C([C][N]C(=[N])[N])(=O)[O];131.0171:[C]([C]C(=O)[O-])(C(=O)[O])[N];156.0502:[C]([C]C(=O)[O-])([C]=O)[N]C(=[N])[N];157.0463:[C]([C][C]=O)(C(=O)[O])[N]C(=[N])[N];158.0582:[C]([C][C]=O)(C(=O)[O])[N]C(=[N])[N] 289.11535784391003 CNP0083354 C10H17N4O6- 115.0334:[C3H5N3O2]+;118.0642:[C3H5N3O2+2H]+H+;131.0171:[C4H5NO4]+;156.0502:[C5H5N3O3]+H+;157.0463:[C5H7N3O3]+;158.0582:[C5H7N3O3]+H+ UHFFFAOYSA KDZOASGQNOPSCU 38.80683905980133 115.0334_8.8;118.0642_9.3;131.0171_15.7;156.0502_18.3;157.0463_25.0;158.0582_98.2 6 32 279 279_CNP0083354 0.4792580613026137
1.0 InChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19) 272.0;272.0;1122.0;2650.0;1574.0;732.0;1022.0;1496.0;1022.0;1696.0;1572.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];136.0753:[c]1[c][c]c(c([c]1)O[C])-[c][n];155.0478:[c]([c])c([c])[C]Sc([n])n[n];162.0374:[c]1[c][c][c]c([c]1)[C]S[c]n[c];163.0358:[c]1[c][c][c]c([c]1)[C]Sc([n])[n];164.0161:[c]([c][c][c]-c1nc(nn1)[S])[c];164.0355:[c]1[c][c][c]c([c]1)[C]Sc([n])[n];165.0002:c([c])([c]O[C])-c1nc(nn1)[S];165.0339:[c]([c])c([c])[C]Sc1n[c]nn1;189.9967:[c]1[c][c]c(c([c]1)[O])-c2nc(nn2)[S] 297.0935831 CNP0233265 C16H15N3OS 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C6H6N3S+2H]+H+;162.0374:[C9H7NS]+H+;163.0358:[C8H7N2S]+;164.0161:[C7H5N3S]+H+;164.0355:[C8H7N2S]+H+;165.0002:[C6H5N3OS-2H]+;165.0339:[C7H6N3S]+H+;189.9967:[C8H5N3OS-H]+ UHFFFAOYSA MOHAAJWDZWJRHY 141.94585218658975 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;189.9967_21.2 11 28 280 280_CNP0233265 0.9830254943773067
0.9981637243420648 InChI=1S/C17H15NO4/c1-3-21-17(19)12(11-18)10-13-8-9-16(22-13)14-6-4-5-7-15(14)20-2/h4-10H,3H2,1-2H3 448.0;1903.0;1684.0;2298.0;972.0;896.0;796.0;820.0;696.0;1355.0 2 92.0593:[c][c][c][C]=[C]C#N;136.0753:[C]([C])O[C]C(=[C][c][c])C#N;155.0478:[c]1[c][c]c([c][c]1)-c2[c][c]c([C])o2;162.0374:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;163.0358:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;164.0355:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;165.0339:[C]([C])OC(C(=[C]c([c])o)C#N)=O;172.0409:[c]1[c][c]c(c([c]1)O[C])-c2[c][c][c]o2;182.0128:[c]([c])[c]-c1[c][c]c([C]=C(C#N)[C]=O)o1;220.0292:[c]1[c][c]c([c][c]1)-c2[c][c]c([C]=C(C#N)[C]=O)o2 297.10010796 CNP0039973 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H6O]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C11H9O2-H]+;182.0128:[C11H5NO2-H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA OSNQTXKXNFDRJL 141.68520047347462 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;220.0292_18.7 10 28 280 280_CNP0039973 0.991112289293253
0.9932835431120496 InChI=1S/C17H15NO4/c1-11-10-15(20)22-14-7-9-18(17(21)16(11)14)8-6-12-2-4-13(19)5-3-12/h2-5,7,9-10,19H,6,8H2,1H3 1268.0;808.0;908.0;610.0;610.0;610.0;710.0;1001.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];92.0593:[c]1[c]c([c][c][c]1)[C];136.0753:[c]1[c]c([c][c]c1[O])[C][C][n];162.0374:[c][c]c1c(c([C])[c]c(=O)o1)c=O;163.0358:[c][c]c1c(c([C])[c]c(=O)o1)c=O;164.0355:[c][c]c1c(c([C])[c]c(=O)o1)c=O;165.0339:c1([C])[c]c(=O)o[c]c1c(n[C])=O;172.0409:[c]1[c][c]c(c([C])[c]c=O)c(n1[C])=O 297.10010796 CNP0415031 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;136.0753:[C8H9NO]+H+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA OZUUTYOAEQXBAP 140.99247898995517 91.0543_499.5;92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0415031 0.9968162977647164
0.9897357796579968 InChI=1S/C17H15NO4/c1-20-11-4-2-10(3-5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c]c([c][c]c1O[C])[C][N];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0147045 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA VKHVTXFOMKZDEK 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0147045 0.9915738763951938
0.9897357796579968 InChI=1S/C17H15NO4/c1-20-15-5-3-2-4-10(15)12-7-14(19)11-6-16-17(22-9-21-16)8-13(11)18-12/h2-6,8,12,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c][c]c([C][N])c([c]1)O[C];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0267200 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA ULARJGUFNNERQK 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0267200 0.991044870880897
0.9897357796579968 InChI=1S/C17H15NO4/c1-20-11-4-2-3-10(5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c][c][c][c]c1[C];92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c][c]c([c]c1[C][N])O[C];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0400904 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA IIXRKOHTDRHQQN 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0400904 0.9912658998856567
0.9391449345781095 InChI=1S/C17H15NO4/c1-10-4-2-3-5-13(10)18-9-11-6-17(21)22-16-8-15(20)14(19)7-12(11)16/h2-8,18-20H,9H2,1H3 305.0;1256.0;305.0;2032.0;908.0;1013.0;1060.0;1013.0;1277.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c]c([C])[c][c]1;136.0753:[c]([C])c([c])[N][C][c][c]c=O;162.0374:[c]1[c]c(=O)oc2[c]c([c][c]c12)[O];163.0358:c([c])([C])c1[c]c(c([c]c1o)[O])[O];164.0161:[c]1[c]c(c([c]c1oc([c])=O)[O])[O];164.0355:c([c])([C])c1[c]c(c([c]c1o)[O])[O];165.0339:[c]([C][N])c1[c]c(c([c]c1o)[O])[O];172.0409:[c]1[c][c][c]c([c]1)[N][C][c][c]c(=O)o 297.10010796 CNP0382759 C17H15NO4 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H3O3+2H]+H+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+;165.0339:[C8H7NO3]+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA IWACZFRJCDOCAR 133.30772806540884 91.0543_499.5;92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0382759 0.968598161115522
0.92607455007567 InChI=1S/C17H15NO4/c1-21-14-8-11-7-12(6-10-4-3-5-18-17(10)20)16(19)13(11)9-15(14)22-2/h3-6,8-9H,7H2,1-2H3,(H,18,20) 708.0;1921.0;1172.0;2120.0;2120.0;1156.0;796.0;1784.0;696.0 2 91.0543:[c]([c][c])[c][C]=[C][C];92.0593:[c]1[c][c]n[c]c1[C];155.0478:[c]1[c][c]nc(c1[C]=[C][C][c][c])[O];162.0374:c1([C])[c]c(c([c]c1[C]=O)O[C])[O];163.0358:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];164.0355:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];172.0409:c12[C]C(=[C])C(c2[c]c([c][c]1)O[C])=O;182.0128:[c]1[c][c]nc(c1[C]=[C]C([c][c][c])=O)[O];220.0292:[c]1[c][c]nc(c1[C]=C2[C]c([c])c([c][c])C2=O)[O] 297.10010796 CNP0400885 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C6H3N+2H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C11H7O2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA PUDLZQZPUNMYMY 131.45244119880363 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4;220.0292_18.7 9 28 280 280_CNP0400885 0.9674324723968882
0.9132997026709174 InChI=1S/C17H15NO4/c1-9-3-5-11(6-4-9)16-12(8-14(19)20)15-13(22-16)7-10(2)18-17(15)21/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20) 348.0;1572.0;348.0;1903.0;1572.0;1673.0;1573.0;1673.0;1573.0;1673.0;1803.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;136.0753:c1([C])[c][c]c([c][C])c(n1)[O];155.0478:[c]1[c]c([C])[c][c]c1-c2[c][c][c]o2;162.0374:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;163.0358:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;164.0161:c1([C]C(=O)[O])c(c([c])o[c]1)[c][O];164.0355:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;165.0002:c1([C]C(=O)[O])c([c]o[c]1)c([n])[O];165.0339:[c]1[c][c]c([c][C]C(=O)[O])c(n1)[O];172.0409:c1([C])[c]c2c([c]c(-[c][c])o2)c(n1)[O] 297.10010796 CNP0411269 C17H15NO4 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H7O]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+;165.0002:[C7H4NO4-H]+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H6NO2]+ UHFFFAOYSA KVDUHEBLBRQYJR 129.6391045973824 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;172.0409_112.4 11 28 280 280_CNP0411269 0.9430040694634295
0.9065540491472754 InChI=1S/C17H15NO4/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-9H,18H2,1-2H3 1072.0;1920.0;2132.0;2396.0;1365.0;1013.0;1013.0;1201.0;1520.0;1068.0;1068.0 2 91.0543:[c]1[c][c][c]c([c]1)-[c];92.0593:[c]([c])c([c][c])-[c][c];136.0753:[c]([c])c([c][c])-c([c][c][N])o;155.0478:[c]1[c][c][c]c([c]1)-c2[c][c][c]-[c]o2;162.0374:[c]-1[c]c(c(c(c1[c])=O)O[C])O[C];163.0358:[c]-1[c]c(c(c(c1[c])=O)O[C])O[C];164.0161:[c]1[c][c][c]c([c]1)-c2[c][c][c]-c([c])o2;164.0355:c-1([c][c]c(c(c1[c][N])=O)O[C])o;165.0339:[c]-1[c]c(c(c(c1[c][N])=O)O[C])[O];172.0409:[c]([c])[c]-c1[c]c(c(-c([c])o1)c=O)[N];220.0292:[c]1[c][c][c]c([c]1)-c2[c]c(c(-c([c])o2)c([c])=O)[N] 297.10010796 CNP0249429 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H5O+H]+H+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0161:[C12H6O-2H]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA VKRKFKQFVLGQCD 128.68158705941357 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 11 28 280 280_CNP0249429 0.9265713795380262
0.9059536310744896 InChI=1S/C17H15NO4/c1-22-12-7-8-14-13(9-12)17(21,16(20)18-14)10-15(19)11-5-3-2-4-6-11/h2-9,21H,10H2,1H3,(H,18,20) 1191.0;908.0;1291.0;1772.0;1466.0;708.0;708.0;808.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[c]([c]c1[c]N=C([C]1[O])[O])O[C];162.0374:[c]1[c]c([c]c([c]1)[C]([C][O])[O])O[C];163.0358:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];164.0355:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];165.0339:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];172.0409:[c]1[c]c([c]c2c1N=[C]C2([C])[O])O[C] 297.10010796 CNP0408853 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA CROYRYHTKSFQHC 128.59636020440374 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0408853 0.9397374374696951
0.8976844353608254 InChI=1S/C17H15NO4/c1-11(19)10-21-13-5-6-14-15(9-13)22-16(17(14)20)8-12-4-3-7-18(12)2/h3-9H,10H2,1-2H3 1324.0;712.0;1729.0;1651.0;1785.0;2144.0;808.0;808.0;2132.0;708.0 2 92.0593:[c]1[c][c]n([C])c1[C];136.0753:[c]1[c][c]n([C])c1[C]=C([C])[O];155.0478:[c]1[c][c]n([C])c1[C]=[C]C([c][c])=O;162.0374:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)[O];163.0358:[c]1[c]c([c]c([c]1)[O])O[C]C([C])=O;164.0161:C([C])([C]O[c][c]c([c][C]=O)[O])=O;164.0355:[c]1[c]c([c]c([c]1)[O])O[C]C([C])=O;172.0409:[c]1[c][c]n([C])c1[C]=C2C([c][c]O2)=O;182.0128:[c]1[c][c]nc1[C]=C2C(c([c])c([c])O2)=O;183.0105:[c]1[c]c([c]c2c1C(C(=[C][c][c])O2)=O)[O] 297.10010796000006 CNP0219433 C17H15NO4 92.0593:[C6H7N-H]+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H8O3-H]+;164.0161:[C8H6O4-2H]+;164.0355:[C9H8O3]+;172.0409:[C10H7NO2-H]+;182.0128:[C11H6NO2-2H]+;183.0105:[C11H5O3-2H]+ UHFFFAOYSA XZQXIRPJUKBWDO 127.42258217193 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;172.0409_112.4;182.0128_20.4;183.0105_17.9 10 28 280 280_CNP0219433 1.0
0.8976808182404846 InChI=1S/C17H15NO4/c1-10-6-7-13-12(8-10)17(22,16(21)18-13)9-15(20)11-4-2-3-5-14(11)19/h2-8,19,22H,9H2,1H3,(H,18,21) 653.0;1977.0;753.0;1509.0;2077.0;2385.0;796.0;696.0;1572.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;136.0753:[c]1[c]c([C])[c]c(c1[N])[C][O];155.0478:[c]([c])[c]C([C][C](C(=[N])[O])[O])=O;162.0374:[c]([c][c][c]C([C][C]([C][O])[O])=O)[c];163.0358:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;164.0355:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;165.0339:c1([c])c([c])N=C(C1([C][C]=O)[O])[O];172.0409:[c]1[c]c([C])[c]c([c]1)[C]([C]C([c])=O)[O] 297.10010796 CNP0370372 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H6NO3]+H+;172.0409:[C11H9O2-H]+ UHFFFAOYSA LGSSSNYJVWWDRT 127.42206873670077 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0370372 0.9326593911388464
0.8943752614604855 InChI=1S/C17H15NO4/c1-3-12-4-7-14(8-5-12)22-17(21)13-6-9-16(20)15(10-13)18-11(2)19/h3-10,20H,1H2,2H3,(H,18,19) 1224.0;1072.0;1172.0;1784.0;1529.0;708.0;708.0;808.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:C([C])(=N[c][c]c([c])C(=O)[O])[O];162.0374:[c]1[c]c([c][c]c1[O])C(=O)O[c][c];163.0358:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;164.0355:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;165.0339:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;172.0409:[C](=[C])c1[c][c]c([c][c]1)OC([c][c])=O 297.10010796 CNP0158580 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H5O3]+H+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA GIZFCCIAJXWSKK 126.95285866261264 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0158580 0.9262339160415949
0.8868526001012116 InChI=1S/C17H15NO4/c1-10(19)22-15-9-11(21-3)8-14-16(15)17(20)12-6-4-5-7-13(12)18(14)2/h4-9H,1-3H3 2648.0;1596.0;1058.0;1113.0;1529.0;1113.0;753.0;653.0;1877.0 2 91.0543:[c]1[c][c]c([c][c]1)[c];92.0593:[c]1[c][c][c]c([c]1)[n];136.0753:c1([c]c([c][c][c]1)n[C])O[C];155.0478:[c]1[c][c]c2c([c]1)nc([c])[c]c2=O;162.0374:C([C])(=O)Oc1[c][c][c][c]c1c=O;163.0358:C([C])(=O)Oc1[c]c([c][c][c]1)O[C];164.0355:C([C])(=O)Oc1[c]c([c][c][c]1)O[C];165.0339:C([C])(=O)O[c]c(c([c])n[C])c=O;172.0409:c([c]c1[c]c([c][c]n1[C])=O)([c])O[C] 297.10010796000006 CNP0307728 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H5NO]+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA WGTRUVNOPUTFFK 125.88504808525936 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0307728 0.9210798002434012
0.8435329432073922 InChI=1S/C17H15NO4/c1-21-14-8-12-11-5-3-4-10-6-7-18(20,16(10)11)17(19)13(12)9-15(14)22-2/h3-5,8-9H,6-7H2,1-2H3 1920.0;1713.0;1834.0;2120.0;1877.0;753.0;1784.0;653.0 2 91.0543:[c]([c])[c][c]c([c])[C];92.0593:[c]([c][c])c([C][C])[c];155.0478:[C]([C])[N](C([c][c][c]O[C])=O)=O;163.0358:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];164.0355:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];172.0409:[c]1[c][c]c2-[c][c]C(N([C])(c2[c]1)=O)=O;182.0128:[c]1[c][c]c2-[c]c([c])C(N([C])(c2[c]1)=O)=O;220.0292:[c]1[c][c]c2-c([c])c([c][c])C(N3([C][C]c1c23)=O)=O 297.10010796 CNP0232459 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H7]+H+;155.0478:[C7H8NO3]+H+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA NDQXBZSUUGAKED 119.7360024710355 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4;220.0292_18.7 8 28 280 280_CNP0232459 0.8913593035123734
0.8345666250353384 InChI=1S/C17H15NO4/c1-18-13-8-4-3-7-12(13)17(22,16(18)21)10-15(20)11-6-2-5-9-14(11)19/h2-9,19,22H,10H2,1H3 1877.0;1058.0;1101.0;1772.0;1977.0;796.0;2077.0;696.0;1572.0 2 92.0593:[c]1[c][c][c]c([c]1)[N];136.0753:[c]1[c][c]c(c([c]1)[N][C])[C][O];155.0478:[c]1[c]C([C][C]=O)(C(N1[C])=O)[O];162.0374:[c]([c][c][c]C([C][C]([C]=O)[O])=O)[c];163.0358:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;164.0161:[c]([c])c([c]C([C][C]([C]=O)[O])=O)[O];164.0355:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;165.0339:c1([c])[c]N([C])C(C1([C][C]=O)[O])=O;172.0409:[c]1[c][c]c([c][c]1)[C]([C]C([c][c])=O)[O] 297.10010796 CNP0187741 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H8O3-H]+;164.0161:[C8H6O4-2H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C11H8O2]+ UHFFFAOYSA HSYLWSWQNACGOH 118.46327079712722 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0187741 0.8927722896616365
0.825125355481828 InChI=1S/C17H15NO4/c1-20-12-5-3-11(4-6-12)15-10-18-22-17(15)14-8-7-13(21-2)9-16(14)19/h3-10,19H,1-2H3 708.0;2549.0;2543.0;2643.0;1684.0;1584.0;1667.0;1567.0;1784.0;1325.0;1225.0 2 91.0543:[c][c]c([c][c])-[c][c];92.0593:[c][c]c([c])-[c][c][n];136.0753:[c]([c][c]-[c][c][n])c([c])O[C];155.0478:[c]1[c]c([c][c][c]1)-c2[c]noc2-[c];162.0374:[c]1[c]c([c]c(c1-c([c])o)[O])O[C];163.0358:[c]1[c]c([c]c(c1-c([c])o)[O])O[C];164.0355:[c]1[c]c([c]c(c1-[c]o[n])[O])O[C];165.0339:[c]1[c]c([c]c(c1-[c]o[n])[O])O[C];172.0409:[c]1[c]c([c][c]c1-c2[c][c]no2)O[C];182.0128:[c]1[c][c][c]c(c1-c2c([c]no2)-[c][c])[O];220.0292:[c][c]c([c][c])-c1[c]noc1-c2[c][c][c][c]c2[O] 297.10010796 CNP0141455 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H4NO]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C8H7NO3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;182.0128:[C11H5NO2-H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA PEVNUEUZMKARKC 117.12312174463088 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;220.0292_18.7 11 28 280 280_CNP0141455 0.8664636446082512
0.8136213525224164 InChI=1S/C17H15NO4/c1-22-12-8-6-11(7-9-12)15(19)10-17(21)13-4-2-3-5-14(13)18-16(17)20/h2-9,21H,10H2,1H3,(H,18,20) 708.0;1061.0;1509.0;1784.0;2077.0;1156.0;1056.0;1056.0;1572.0 2 92.0593:[c]1[c][c][c]c([c]1)[N];136.0753:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];155.0478:c([c])([c])C([C][C](C(=[N])[O])[O])=O;162.0374:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;163.0358:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;164.0355:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;165.0339:[c]([c])c1[c]C([C][C]=O)(C(=N1)[O])[O];172.0409:[c]1[c][c]c2c([c]1)N=[C]C2([C][C]=O)[O];182.0128:[c]1[c][c]c2c([c]1)N=[C]C2([C]C([c])=O)[O] 297.10010796 CNP0045922 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA WOVYMECRFRPIIW 115.49017624100014 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 9 28 280 280_CNP0045922 0.8826927169811835
0.808672979072445 InChI=1S/C17H15NO4/c1-2-22-17(19)15(12-13-8-4-3-5-9-13)14-10-6-7-11-16(14)18(20)21/h3-12H,2H2,1H3 612.0;853.0;712.0;1584.0;972.0;1072.0;1172.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[c]1[c][c][c]c([c]1)[C]=C([c][c])[C]=O;163.0358:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;164.0355:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;165.0339:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;172.0409:[C]([C])OC(C(=[C])c1[c][c][c][c][c]1)=O 297.10010796 CNP0227692 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;155.0478:[C11H7O]+;163.0358:[C8H4NO3]+H+;164.0355:[C8H4NO3+H]+H+;165.0339:[C8H4NO3+2H]+H+;172.0409:[C11H10O2-2H]+ UHFFFAOYSA XYVSFRAASFSRON 114.78777515470644 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0227692 0.868711190208791
0.8057771146445267 InChI=1S/C17H15NO4/c1-10-17-14(12(9-19)8-18-10)7-15(22-17)16(20)11-3-5-13(21-2)6-4-11/h3-8,19H,9H2,1-2H3 708.0;1803.0;1455.0;1672.0;1784.0;1455.0;1355.0;1784.0;1355.0;1673.0 2 92.0593:c1([C])[c][c][c][c]n1;136.0753:c1([C])[c]c([c])c([c]n1)[C][O];162.0374:[c]1[c]c([c][c]c1O[C])C([c]o)=O;163.0358:[c]1[c]c([c][c]c1O[C])C([c]o)=O;164.0355:[c]1[c]c([c][c]c1O[C])C([c]o)=O;165.0339:c([c][n])([C][O])c1[c]c([C]=O)o[c]1;172.0409:c1([C])c2c([c]c([C]=O)o2)c([c]n1)[C];182.0128:c1([C])c2c([c]c(C([c][c])=O)o2)[c][c]n1;183.0105:[c]1[c]c([c][c]c1[O])C(c2[c][c][c]o2)=O;220.0292:[c]1[c]c([c][c][c]1)C(c2[c][c]c(c([C])n[c])o2)=O 297.10010796 CNP0371441 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H5NO2-H]+;183.0105:[C11H5O3-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA MGSLSJSIHUOOOS 114.37671921066875 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;183.0105_17.9;220.0292_18.7 10 28 280 280_CNP0371441 0.8704748962966553
0.8031160175419597 InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20) 1465.0;2548.0;653.0;1324.0;1156.0;1056.0;1784.0;1056.0;2034.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[N];155.0478:[c]1[c][c]c2C(=[C][c])C([N]c2[c]1)=O;162.0374:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];163.0358:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];164.0355:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];165.0339:[c]1[c][c]c(C(=[C]c([c])[c])[C]=O)[c][c]1;172.0409:c([C]=C1[c][c][N]C1=O)([c])[c][c]O[C];220.0292:[c]1[c][c]c2C(=[C]c([c])[c][c][c][O])C([N]c2[c]1)=O 297.10010796 CNP0331596 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H5N]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C12H7O-2H]+;172.0409:[C10H7NO2-H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA YSERLISPSDGHNH 113.99898751469364 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 9 28 280 280_CNP0331596 0.8764183623299621
0.7976688149270721 InChI=1S/C17H15NO4/c1-9(19)22-13-6-4-12(5-7-13)18-16(20)14-10-2-3-11(8-10)15(14)17(18)21/h2-7,10-11,14-15H,8H2,1H3 796.0;1056.0;696.0;1058.0;1001.0;1101.0;1201.0 2 91.0543:[C]1=[C][C]2[C][C]1[C][C]2;92.0593:[C]1=[C][C]2[C][C]1[C][C]2;136.0753:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;163.0358:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;164.0355:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;165.0339:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;172.0409:[c]1[c]c([c][c][c]1)N2C([C][C]C2=O)=O 297.10010796 CNP0320448 C17H15NO4 91.0543:[C7H8-H]+;92.0593:[C7H8]+;136.0753:[C8H8NO+H]+H+;163.0358:[C8H4NO3]+H+;164.0355:[C8H4NO3+H]+H+;165.0339:[C8H4NO3+2H]+H+;172.0409:[C10H6NO2]+ UHFFFAOYSA RNCUXXBHUIJUFX 113.2257796974904 91.0543_499.5;92.0593_45.8;136.0753_58.3;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0320448 0.8833972943726576
0.7936802405680805 InChI=1S/C17H15NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)14(19)16(15)22-2/h3-6,10,19H,7H2,1-2H3,(H,18,20) 696.0;2448.0;796.0;2020.0;1920.0;1549.0;1449.0;1784.0;1349.0;1920.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c]c([C])[c][c]1;136.0753:[c]([c][c][c][C][C]N=[C][O])[c];155.0478:[C]([C])N=C([c]c([c]O[C])[O])[O];162.0374:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];163.0358:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];164.0355:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];165.0339:c1([C]N=C(c1c([c]O[C])[O])[O])[c];172.0409:c1([c])[C][C]2c([c]-[c]1)c([c][O])C(=N2)[O];220.0292:[c]1[c][c]c2[C][C]3c([c]-c2[c]1)c(c([c])[O])C(=N3)[O] 297.10010796 CNP0264599 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C7H8NO3]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA HSESBIAZXPSDSQ 112.65961811109376 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 10 28 280 280_CNP0264599 0.8596304982592915
0.770617326152041 InChI=1S/C17H15NO4/c1-10-16(13-5-3-4-6-15(13)21-2)17(22-18-10)12-8-7-11(19)9-14(12)20/h3-9,19-20H,1-2H3 708.0;2449.0;2443.0;2543.0;1784.0;808.0;2443.0;1572.0;1572.0;1572.0 2 91.0543:[c][c][c][c]-[c][c][C];92.0593:[c]([c])[c]-[c]c([C])[n];136.0753:[c]([c])c([c]-[c]c([C])[n])O[C];155.0478:[c]1[c][c]c([c][c]1)-c2c([C])no[c]2;162.0374:[c]1[c]c([c]c(c1-c([c]-[c])o)[O])[O];163.0358:[c]1[c]c([c]c(c1-[c]on[c])[O])[O];164.0355:[c]1[c]c([c]c(c1-[c]on[c])[O])[O];165.0339:c1([C])[c]c(-[c]c([c][c][O])[O])on1;172.0409:[c]1[c][c][c]c(c1-c2[c]c([C])no2)[O];182.0128:[c]1[c][c][c]c(c1-c2c(c([C])no2)-[c])[O] 297.10010796 CNP0027524 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H5O3]+H+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA QJGMNBFOCGNUBZ 109.38593307040264 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 10 28 280 280_CNP0027524 0.8343479080341788
0.769462162224951 InChI=1S/C17H15NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2 612.0;753.0;712.0;1201.0;1465.0;1201.0;405.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[C]1=[C]C([C][C]([C]1[O])[N][C]=O)=O;163.0358:[C]1=[C]C([C][C]([C]1[O])[N]C([C])=O)=O;164.0355:[C]1=[C]C([C][C](C1([C])[O])[N][C]=O)=O;165.0339:[C]1=[C]C([C][C]2C1([C]C([N]2)=O)[O])=O;172.0409:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C]=O)=O 297.10010796 CNP0144057 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;155.0478:[C7H6NO3+2H]+H+;163.0358:[C8H7NO3-2H]+;164.0355:[C8H8NO3-2H]+;165.0339:[C8H8NO3-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA QCYNQLVLOBLZFY 109.22196234235663 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0144057 0.8472351714085927
0.7671744650423363 InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) 1324.0;620.0;1772.0;1774.0;2549.0;1496.0;2550.0;2649.0;2549.0;2649.0;2549.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:c([C])([c])[c][C]S[c]n[c][O];162.0374:[c]([c])c1[c][c][c]c([C])c1[C][S];163.0358:[c]1[c]c([C])c([C]S[c][n])[c][c]1;164.0161:c([C])([c])[c][C]S[c]nc([c])[O];164.0355:c([C])([c])[c][C]S[c]nc([c])[N];165.0002:c([C])([c])[c][C]Sc([n])n[c][O];165.0339:c([C])([c])[c][C]S[c]nc([c])[O];172.0409:[c]1[c][c]c2[c][c][c]c([C][S])c2[c]1;182.0128:[c]1[c][c]c2[c][c][c]c([C]S[c])c2[c]1 297.09358310000005 CNP0394186 C16H15N3OS 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H7NOS+H]+H+;162.0374:[C10H9S]+H+;163.0358:[C9H7NS+H]+H+;164.0161:[C8H8NOS-2H]+;164.0355:[C8H9N2S-H]+;165.0002:[C7H7N2OS-2H]+;165.0339:[C8H8NOS-H]+;172.0409:[C11H8S]+;182.0128:[C12H8S-2H]+ UHFFFAOYSA NDBITLCPDQXODL 108.89723321622552 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;172.0409_112.4;182.0128_20.4 11 28 280 280_CNP0394186 0.8316700454511052
0.764906014314886 InChI=1S/C17H15NO4/c1-18-5-4-10-2-3-13(20)16(17(10)18)12-7-15-14(21-9-22-15)6-11(12)8-19/h2-7,19-20H,8-9H2,1H3 1944.0;1224.0;1324.0;1629.0;1324.0;1773.0;1224.0;1224.0 2 92.0593:[c]1[c]c([c])[c]n1[C];136.0753:[c]([c]c1[c][c]n([C])[c]1)[c][O];155.0478:[c]1[c]c2[c][c]nc2c(-[c][c])c1[O];162.0374:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];163.0358:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];164.0355:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];172.0409:[c]([c])c([c]-c1[c][c][c][c]c1[C][O])[O];208.005:[c]1[c][c][c]c(-c2[c]c3c([c][c]2)O[C]O3)c1[O] 297.10010796 CNP0210390 C17H15NO4 92.0593:[C6H6N]+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;172.0409:[C11H8O2]+;208.005:[C13H6O3-2H]+ UHFFFAOYSA HGCJOEXPTYHGLS 108.57523604457432 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;208.005_74.9 8 28 280 280_CNP0210390 0.8397534428857618
0.7577844929943888 InChI=1S/C17H15NO4/c1-20-12-4-2-11(3-5-12)15-9-22-16-7-6-13(8-14(15)16)21-10-17(18)19/h2-9H,10H2,1H3,(H2,18,19) 708.0;2679.0;2779.0;1784.0;1584.0;1937.0;1672.0;1784.0;1455.0;1355.0 2 91.0543:[c][c]c([c][c])-[c][c];92.0593:[c][c]c([c][c])-[c][c];155.0478:[c]1[c][c][c]c2c([c]oc12)-c([c])[c];162.0374:[c]1[c]c([c][c]c1o[c])O[C][C][O];163.0358:[c]([c]c1[c][c]o[c]1)O[C]C(=[N])[O];164.0161:[c]1[c]c([c][c][c]1)-c2[c]oc([c])c2[c];164.0355:[c]1[c]c([c][c]c1o)O[C]C(=[N])[O];165.0339:[c]1[c]c([c][c]c1o)O[C]C(=[N])[O];172.0409:[c]1[c]c([c]c2[c][c]oc12)O[C][C]=[N];182.0128:[c]1[c]c([c]c2c([c]oc12)-[c])O[C][C]=[N] 297.10010796 CNP0126308 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C11H6O]+H+;162.0374:[C9H7O3-H]+;163.0358:[C8H6NO3-H]+;164.0161:[C12H6O-2H]+;164.0355:[C8H7NO3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA NCTHNUJVXJVCMN 107.56436563187135 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 10 28 280 280_CNP0126308 0.8342018823365849
0.757450610757699 InChI=1S/C17H15NO4/c1-11-7-16(19)22-17-13(11)4-5-15-14(17)9-18(10-21-15)8-12-3-2-6-20-12/h2-7H,8-10H2,1H3 665.0;1932.0;2032.0;2089.0;1485.0;1256.0;1306.0;1406.0 2 91.0543:[c]([c][c]c([C])[c])[c];92.0593:[c]([c][c]c([C])[c])[c];136.0753:[c]1[c][c]oc1[C][N][C][c][c];155.0478:[c]1[c]c(c([C])[c]c=O)[c]c([C])[c]1;162.0374:[c]1[c]c2[c][c]c(=O)oc2[c]c1[O];163.0358:[c]1[c][c]c(c([C])c1O[C])oc=O;164.0355:[c]1[c][c]c(c([C])c1O[C])oc=O;172.0409:[c]1[c]c2c([C])[c]c(=O)oc2c([C])[c]1 297.10010796 CNP0254232 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H8O-H]+;162.0374:[C9H3O3+2H]+H+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA BAXXPLSJLORKNX 107.51697243325448 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4 8 28 280 280_CNP0254232 0.8612619928904899
0.733341252993131 InChI=1S/C17H15NO4/c1-22-15-8-10-5-6-18-16(13(10)9-14(15)20)17(21)11-3-2-4-12(19)7-11/h2-4,7-9,19-20H,5-6H2,1H3 708.0;1572.0;1784.0;1672.0;1256.0;1309.0;1309.0;1409.0 2 92.0593:[C]1[C][c]c([c])[C]=N1;136.0753:[C]1[C]c([c][c]O[C])[c][C]=N1;155.0478:[c]1[c][c][c][c]c1C([C]=N[C][C])=O;162.0374:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];163.0358:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];164.0355:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];172.0409:[C]1[C]c2[c][c]c([c]c2C([C]=O)=N1)[O];182.0128:[C]1[C]c2[c][c]c([c]c2C(C([c])=O)=N1)[O] 297.10010796 CNP0314087 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA POZKGFNPXIGAIN 104.09474909969148 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0314087 0.8244385707569499
0.733341252993131 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3 708.0;1572.0;1784.0;1672.0;1256.0;1309.0;1309.0;1409.0 2 92.0593:[C]1[C][c]c([c])[C]=N1;136.0753:[C]1[C]c([c][c]O[C])[c][C]=N1;155.0478:[c]1[c]c([c][c][c]1)C([C]=N[C][C])=O;162.0374:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];163.0358:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];164.0355:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];172.0409:[C]1[C]c2[c][c]c([c]c2C([C]=O)=N1)[O];182.0128:[C]1[C]c2[c][c]c([c]c2C(C([c])=O)=N1)[O] 297.10010796 CNP0381439 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA XUPKMHYGWVWELF 104.09474909969148 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0381439 0.8248196661264733
0.727967944775262 InChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3 1324.0;1113.0;653.0;2144.0;1168.0;1068.0;1068.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];92.0593:[c]1[c][c][c][c]c1[N];155.0478:[c]1[c][c]c(c([c]1)[C]=O)[C][N][c][c];163.0358:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];164.0355:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];165.0339:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];172.0409:[c]1[c][c]c2c([c]1)C(=O)O[C]2[N][c][c] 297.10010796 CNP0372857 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H5N]+H+;155.0478:[C10H7NO-2H]+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA ZWBSGCFRJFPNFK 103.33203028564488 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0372857 0.8113355362443934
0.7275380807497002 InChI=1S/C17H15NO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9H,18H2,1-2H3 1224.0;708.0;2044.0;1168.0;1068.0;1784.0;1068.0 2 92.0593:[c]1[c]c([c][c][c]1)[N];155.0478:[c]1[c]c([c]c(c([c][c]-[c])=O)[c]1)[N];162.0374:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;163.0358:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;164.0355:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;172.0409:[c]1[c]c([c]c2c([c]c(-[c])oc12)=O)[N];220.0292:[c][c]c([c][c])-c1[c]c(c2[c]c([c][c]c2o1)[N])=O 297.10010796 CNP0396936 C17H15NO4 92.0593:[C6H5N]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA FPGYJRYVFJYCFY 103.27101287021212 92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;220.0292_18.7 7 28 280 280_CNP0396936 0.8136212431169393
0.7250408389920018 InChI=1S/C17H15NO4/c1-8-12-14(15-9(2)22-7-6-18(8)15)16(20)10-4-3-5-11(19)13(10)17(12)21/h3-5,9,19H,6-7H2,1-2H3 1933.0;1392.0;1144.0;1977.0;1673.0;2284.0;1201.0;1101.0;2649.0;1156.0 2 92.0593:c1([C])[c][c][c]n1[C];136.0753:[C]1[C]n2[c][c][c]c2[C]([C])O1;162.0374:[c]([c])c(c(c([c])[C]=O)C([c])=O)[O];163.0358:[c]([C])c1[c]C([c]c([c][O])C1=O)=O;172.0409:[c]1[c][c]c([c]c1C([c][c][C][C])=O)[O];182.0128:[c]([c])c1[c]C(c2c([C])n[c]c2C1=O)=O;183.0105:[c]1[c][c]c(c2c1C([c]c([c])C2=O)=O)[O];208.005:[c]1[c][c]c(c2c1C(c3c([c]n[c]3)C2=O)=O)[O];209.01:[c]1[c][c]c(c2c1C(c3c([c]n[c]3)C2=O)=O)[O];220.0292:[c]1[c][c][c]c2c1C(c3c(c([C])n([C])[c]3)C2=O)=O 297.10010796 CNP0161281 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H4O3+2H]+H+;172.0409:[C11H8O2]+;182.0128:[C11H5NO2-H]+;183.0105:[C11H4O3-H]+;208.005:[C12H4NO3-2H]+;209.01:[C12H4NO3-H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA IFJKMBWAOZHVFK 102.91653976079972 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;172.0409_112.4;182.0128_20.4;183.0105_17.9;208.005_74.9;209.01_28.7;220.0292_18.7 10 28 280 280_CNP0161281 0.8138166951143445
0.7203598566029134 InChI=1S/C17H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)17-15(18)11-5-3-4-6-12(11)22-17/h3-9H,18H2,1-2H3 1224.0;2448.0;2067.0;1715.0;1715.0;1784.0;448.0;2579.0 2 92.0593:[c]([c][c][c][c][N])[c];155.0478:[c]1[c][c]c2c([c]1)oc(c2[N])[C][c];162.0374:[c]1[c]c([c]c([c]1)O[C])C([c]o)=O;163.0358:[c]1[c]c([c]c(c1[O])O[C])C([c])=O;164.0355:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;165.0339:c([c])([c][c]O[C])C(c([c][N])o)=O;172.0409:[c]1[c][c]c2c([c]1)oc(c2[N])C([c])=O;220.0292:[c]1[c][c]c2c([c]1)oc(c2[N])C(c([c][c])[c][c])=O 297.10010796 CNP0283227 C17H15NO4 92.0593:[C6H6N]+;155.0478:[C10H6NO-H]+;162.0374:[C9H5O3]+H+;163.0358:[C9H6O3]+H+;164.0355:[C9H9O3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA MTSIFOMCTCZFPC 102.25209372651013 92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 8 28 280 280_CNP0283227 0.8159195583437283
0.7144171342920828 InChI=1S/C12H15N3O6/c1-6(16)14-5-8(17)13-3-2-7-11(12(19)20)15-9(18)4-10(15)21-7/h2,10-11H,3-5H2,1H3,(H,13,17)(H,14,16)(H,19,20) 958.0;1244.0;765.0;665.0;665.0 2 155.0478:[C][C]=C1[C](C(=O)[O])[N][C]([C])O1;163.0358:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;164.0355:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;165.0339:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;209.01:[C]([C]=C1[C](C(=O)[O])N([C]=O)[C]O1)N=[C][O] 297.0960852 CNP0106598 C12H15N3O6 155.0478:[C7H8NO3]+H+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;209.01:[C8H7N2O5-2H]+ UHFFFAOYSA RUKMBQSGIYZXKY 101.40854894379102 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;209.01_28.7 5 28 280 280_CNP0106598 0.7944422265599678
0.6876807398012823 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3 708.0;1772.0;1784.0;2649.0;708.0;1773.0;1673.0;1573.0 2 92.0593:[c]1[c][c]c([c])[c]n1;136.0753:[c]([c]c([c][c]O[C])[c][c])[n];155.0478:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];162.0374:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];163.0358:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];164.0355:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];172.0409:[c]1[c]c2[c][c]c([c]c2c([C][O])n1)[O];182.0128:[c]1[c]c2[c][c]c([c]c2c([C]([c])[O])n1)[O] 297.10010796 CNP0146132 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H5NO]+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA XWZBLZPLPZOXQV 97.6134286433975 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0146132 0.7937947743204108
0.6625434822412012 InChI=1S/C17H15NO4/c1-12-3-10-17(22-2)15(11-12)16(19)9-6-13-4-7-14(8-5-13)18(20)21/h3-11H,1-2H3 808.0;1572.0;908.0;1529.0;1572.0;1572.0;1672.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:[c]1[c]c([c][c][c]1)[C]=[C]C([c][c])=O;163.0358:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;164.0355:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;165.0339:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;172.0409:[C](=[C][c])C(c1[c][c][c][c]c1O[C])=O 297.10010796 CNP0056183 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C11H7O]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA OUEXBJNKHMCTDJ 94.045299197398 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0056183 0.800548056260266
0.6260964503579989 InChI=1S/C16H15N3OS/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h2-6,14,17H,1,7-9H2 2184.0;1225.0;1570.0;1877.0;1630.0;1639.0;1530.0;1934.0 2 91.0543:[c]([c][c][c][c][C])[c];92.0593:[c]1[c][c][c]c([c]1)[n];155.0478:[C](=[C])[C]N(C([C][C])=O)[C]=S;163.0358:c12[C][C]N([C]c1n[c][c]2)[C]=S;164.0161:[c]1[C][C]2C([N]C(N2[C][c]1)=S)=O;164.0355:[C](=[C])[C]N1[C][C]([C])N([C])C1=S;165.0002:[c]1[C][C]2C([N]C(N2[C][c]1)=S)=O;165.0339:[C](=[C])[C]N(C([C][C][c])=O)[C]=S 297.0935831 CNP0369339 C16H15N3OS 91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;155.0478:[C7H8NOS]+H+;163.0358:[C8H6N2S]+H+;164.0161:[C7H5N2OS-H]+;164.0355:[C8H10N2S-2H]+;165.0002:[C7H5N2OS]+;165.0339:[C8H8NOS-H]+ UHFFFAOYSA ZWJCXTRLASBHSD 88.87179419706503 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3 8 28 280 280_CNP0369339 0.7715489096258762
0.5327406305411957 InChI=1S/C17H15NO4/c1-11-7-9-15(21-11)17(16-10-8-12(2)22-16)13-5-3-4-6-14(13)18(19)20/h3-10,17H,1-2H3 1572.0;2779.0;1672.0;1572.0;1572.0 2 155.0478:[c][c][c][c][C]([c])c1[c][c]c([C])o1;163.0358:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;164.0355:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;165.0339:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;172.0409:[c]1[c][c]oc1[C]([c])c2[c][c]c([C])o2 297.10010796 CNP0058900 C17H15NO4 155.0478:[C11H9O-2H]+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA KTYHJKVESMAXPY 75.62032279659118 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 5 28 280 280_CNP0058900 0.6853288388252584
0.5247355798034982 InChI=1S/C17H15NO4/c1-11-3-9-15(21-11)17(16-10-4-12(2)22-16)13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3 1572.0;2779.0;1703.0;1703.0;1803.0 2 155.0478:[c]1[c]c([C])oc1[C](c([c])[c])[c][c];163.0358:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;164.0355:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;165.0339:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;172.0409:[c]1[c][c]oc1[C]([c])c2[c][c]c([C])o2 297.10010796 CNP0228139 C17H15NO4 155.0478:[C11H9O-2H]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA BRZPYEQKKPNOFG 74.48403904783181 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 5 28 280 280_CNP0228139 0.6827996749640411
0.516031932647019 InChI=1S/C17H15NO4/c19-12-2-1-9-3-4-18-11-5-10-6-14-15(21-8-20-14)7-13(10)22-17(12)16(9)11/h1-2,6-7,11,18-19H,3-5,8H2 1977.0;1604.0;1725.0;1625.0;2548.0;1625.0 2 92.0593:[c][c]c([C][C][N])[c];136.0753:[c]1[c][c]c([C][N][C])[c]c1[O];162.0374:c1([C][C])[c]c2c([c]c1[O])O[C]O2;163.0358:c1([C][C])[c]c2c([c]c1[O])O[C]O2;164.0161:c([c])([c]O[c][c]c1[c]O[C]O1)[O];164.0355:c1([C][C])[c]c2c([c]c1[O])O[C]O2 297.10010796000006 CNP0321426 C17H15NO4 92.0593:[C6H7N-H]+;136.0753:[C8H7NO+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+ UHFFFAOYSA WJZBDQBNIOXTFC 73.24859243507399 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0 6 28 280 280_CNP0321426 0.6830108194447193
0.4679725344852468 InChI=1S/C17H15NO4/c1-18-13-7-5-4-6-10(13)11-8-9-12(16(19)21-2)14(15(11)18)17(20)22-3/h4-9H,1-3H3 2450.0;2548.0;1630.0;1685.0;1785.0 2 91.0543:[c][c][c][c][c][c][c];92.0593:[c]1[c][c][c]c([c]1)[n];162.0374:[c]1[c][c][c]c(c1[C]=O)C(=O)O[C];163.0358:[c]1[c][c][c]c(c1[C]=O)C(=O)O[C];172.0409:[c]1[c][c]c([c][c][c]C(=O)O[C])[c][c]1 297.10010796 CNP0134059 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H4N+H]+H+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H4O3+2H]+H+;172.0409:[C11H7O2]+H+ UHFFFAOYSA RPQIJOKUOHJSAD 66.42676020742661 91.0543_499.5;92.0593_45.8;162.0374_37.9;163.0358_999.0;172.0409_112.4 5 28 280 280_CNP0134059 0.6528897488528345
0.4050711853093082 InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3 796.0;1056.0;1056.0;1520.0;1156.0;2284.0 2 155.0478:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];164.0355:[C]([C][C]([C])[O])C([C])([c][c][O])[C]=O;172.0409:[c]1[c]c2[c]c(c([c]c2[c]n1)[O])O[C];182.0128:[c]1[c]c2[c][c]c(c3c2c(C([C]3)=O)n1)[O];209.01:[c]1[c]c2[c]c(c(c3c2c(C([C]3[C])=O)n1)[O])[O];220.0292:[C](=[C])C1([C])c2c3c([c][c]nc3C1=O)[c][c]c2[O] 297.10010796 CNP0232566 C17H15NO4 155.0478:[C10H5NO]+;164.0355:[C9H9O3-H]+;172.0409:[C10H7NO2-H]+;182.0128:[C11H3NO2]+H+;209.01:[C12H5NO3-2H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA LMAOXCUNCMIBNG 57.498174594961775 155.0478_22.1;164.0355_154.0;172.0409_112.4;182.0128_20.4;209.01_28.7;220.0292_18.7 6 28 280 280_CNP0232566 0.6291185633249315
0.3239037194031794 InChI=1S/C17H15NO4/c19-10-1-4-17(5-2-10)13-12-9(3-6-18-14(12)16(17)20)7-11-15(13)22-8-21-11/h3,6-7,10,19H,1-2,4-5,8H2 696.0;1416.0;2122.0;1416.0;1616.0;1516.0 2 155.0478:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];164.0161:[c]1[c]c2[c][c][c]c3c2c(C([C]3)=O)n1;172.0409:[c]1[c]c2[c]c3c([c]c2[c]n1)O[C]O3;182.0128:[c]1[c]c2[c]c([c]c3c2c(C([C]3)=O)n1)[O];183.0105:[c][c]c1[c]c2c([c]c1[c][C]=O)O[C]O2;209.01:[c]1[c]c2[c]c(c(c3c2c(C([C]3[C])=O)n1)[O])[O] 297.10010796 CNP0209192 C17H15NO4 155.0478:[C10H5NO]+;164.0161:[C11H3NO-H]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H3NO2]+H+;183.0105:[C11H5O3-2H]+;209.01:[C12H5NO3-2H]+ UHFFFAOYSA VPSQJRQFPBPUPX 45.97678947709036 155.0478_22.1;164.0161_24.1;172.0409_112.4;182.0128_20.4;183.0105_17.9;209.01_28.7 6 28 280 280_CNP0209192 0.5717464970000052
0.2589479599392141 InChI=1S/C17H15NO4/c1-21-15-5-3-10(7-14(15)19)12-8-18-9-13-11(12)4-6-16(22-2)17(13)20/h3-9,19-20H,1-2H3 1584.0;1772.0;1784.0;2648.0;808.0;1784.0 2 92.0593:c1([c])[c][c]n[c][c]1;136.0753:[c]([c][c][c][c]n[c])[c]O[C];155.0478:[c]1[c]c2[c][c]n[c]c2[c]c1O[C];172.0409:[c]1[c]c2c([c]n[c]c2c(c1[O])[O])-[c];182.0128:[c]1[c]c2c([c]n[c]c2c(c1[O])[O])-[c][c];220.0292:[c][c]c([c][c][O])-c1[c]n[c]c2c1[c][c][c]c2[O] 297.10010796 CNP0028521 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA HDPGXSCXTGAQNH 36.756588845550645 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4;182.0128_20.4;220.0292_18.7 6 28 280 280_CNP0028521 0.5071185760815745
0.2464264366905917 InChI=1S/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17) 1672.0;305.0;1684.0;1112.0 2 136.0753:[C]([C])([C])[C][C]([C]=O)[N][c][c];164.0161:[c]1[c]c([c]c(c1[N])N(=O)=O)N=O;172.0409:[C]([C])(C(=O)[O])[N][c]c([c])N(=O)=O;182.0128:[c]1[c]c([c]c(c1[N])N(=O)=O)N(=O)=O 297.0960852 CNP0217130 C12H15N3O6 136.0753:[C8H11NO-H]+;164.0161:[C6H4N3O3-2H]+;172.0409:[C6H6N2O4+H]+H+;182.0128:[C6H4N3O4]+ UHFFFAOYSA STMDPCBYJCIZOD 34.97921055735075 136.0753_58.3;164.0161_24.1;172.0409_112.4;182.0128_20.4 4 28 280 280_CNP0217130 0.4964279683519385
0.2337862208299952 InChI=1S/C17H15NO4/c1-10-2-3-15(22-10)14(19)8-13-12-7-17-16(20-9-21-17)6-11(12)4-5-18-13/h2-3,6-8,18H,4-5,9H2,1H3 1058.0;1616.0;1572.0;1573.0 2 91.0543:c1([C])[c][c][c][c][c]1;92.0593:[C]1[C][c][c]C(=[C])[N]1;136.0753:[C]([C]c1[c]c([c][c][c]1)[O])[N];172.0409:[C][C]c1[c]c2c([c]c1[C]=[C])O[C]O2 297.10010796 CNP0358209 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H6N]+;136.0753:[C8H7NO+2H]+H+;172.0409:[C11H9O2-H]+ UHFFFAOYSA CGLAFVFOOWCZTG 33.184984345195936 91.0543_499.5;92.0593_45.8;136.0753_58.3;172.0409_112.4 4 28 280 280_CNP0358209 0.513363081055799
0.2115966150741964 InChI=1S/C17H15NO4/c1-22-16-5-3-12-11(8-18-9-13(12)17(16)21)6-10-2-4-14(19)15(20)7-10/h2-5,7-9,19-21H,6H2,1H3 808.0;1672.0;2648.0;808.0 2 92.0593:c1([C])[c]n[c][c][c]1;136.0753:[c]([c][c][c][c]n[c])[c]O[C];155.0478:[c]1[c]c2c([C])[c]n[c]c2c([c]1)[O];172.0409:[c]1[c]c2c([C])[c]n[c]c2c(c1[O])[O] 297.10010796 CNP0120996 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA ICFUOGJOCUAHTN 30.03526184650461 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4 4 28 280 280_CNP0120996 0.4877563605925767
0.2115966150741964 InChI=1S/C17H15NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-5,7-9,19-21H,6H2,1H3 808.0;1672.0;2648.0;808.0 2 92.0593:[c]1[c][c][c]c([C])n1;136.0753:[c][c]c([C][c]n[c])[c][c][O];155.0478:[c]1[c]c2[c][c]c([c]c2c([C])n1)[O];172.0409:[c]1[c]c2[c]c(c([c]c2c([C])n1)[O])[O] 297.10010796 CNP0177476 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA JRVVRZZAHKIELX 30.03526184650461 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4 4 28 280 280_CNP0177476 0.48816807700395104
0.160973287741958 InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 1324.0;2031.0;1831.0 2 136.0753:[c]([C])c([c]C([C])([C])[C])N=O;155.0478:[c]([C])c(c([C])[c]N(=O)=O)N=O;172.0409:[c]([C])c(c([C])[c]N(=O)=O)N(=O)=O 297.0960852 CNP0334178 C12H15N3O6 136.0753:[C8H12NO-2H]+;155.0478:[C6H6N2O3]+H+;172.0409:[C6H6N2O4+H]+H+ UHFFFAOYSA XMWRWTSZNLOZFN 22.84949050780936 136.0753_58.3;155.0478_22.1;172.0409_112.4 3 28 280 280_CNP0334178 0.4457833199908263
0.0399678084729476 InChI=1S/C10H14F7NO/c1-3-5-18(6-4-2)7(19)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3 1148.0 2 183.0105:C([C])(C(C(F)(F)F)(F)F)(F)F 297.096361608 CNP0182570 C10H14F7NO 183.0105:[C4F7+H]+H+ UHFFFAOYSA TZGVGRGASCSVGT 5.673264633722956 183.0105_17.9 1 28 280 280_CNP0182570 0.3554459401454446
1.0 InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19) 1224.0;348.0;348.0;348.0;448.0;1387.0;865.0;2037.0;623.0;723.0;713.0;1073.0;163.0;163.0;263.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c][c]c([c][c])[N][C];95.0499:[c]1[c][c][c][c]c1[O];105.0448:[c]([c])c([c][c])[C][C][O];117.0579:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0653:[c]1[c][c][c]c([c]1)[C][C]=[N];119.05:[c]1[c][c][c]c([c]1)[C][C][O];119.0687:[c]1[c]c([c][c][c]1)N([C])[N];136.0759:[c]1[c]c([c][c]c1O[C])[N][C];137.0793:[c]1[c]c([c][c]c1O[C])[N][C];138.0816:[c]1[c]c([c][c]c1O[C])[N][C] 270.136827816 CNP0051169 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H7O-2H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;119.05:[C8H8O-H]+;119.0687:[C7H5N2+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+ UHFFFAOYSA HUHRHPSFVCZCMS 189.47802690178736 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9 15 25 285 285_CNP0051169 0.9994500442180432
1.0 InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19) 1224.0;348.0;348.0;348.0;448.0;1387.0;865.0;2037.0;623.0;723.0;713.0;1073.0;163.0;163.0;263.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]([c][c])c([c])[N][C];95.0499:[c]1[c][c]c([c][c]1)[O];105.0448:[c]([c])c([c][c])[C][C][O];117.0579:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0653:[c]1[c][c][c]c([c]1)[C][C]=[N];119.05:[c]1[c][c][c]c([c]1)[C][C][O];119.0687:[c]1[c][c][c][c]c1N([C])[N];136.0759:[c]1[c][c]c([c]c1[N][C])O[C];137.0793:[c]1[c][c]c([c]c1[N][C])O[C];138.0816:[c]1[c][c]c([c]c1[N][C])O[C] 270.136827816 CNP0061922 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H7O-2H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;119.05:[C8H8O-H]+;119.0687:[C7H5N2+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+ UHFFFAOYSA YUUJSGRMPNOCBZ 189.47802690178736 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9 15 25 285 285_CNP0061922 1.0
0.8302988054202178 InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19) 1224.0;348.0;665.0;305.0;305.0;405.0;1529.0;908.0;765.0;765.0;865.0;305.0;305.0;405.0;1937.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([c][c][c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c][c]c([c][c])[C][N];95.0499:[c]1[c][c][c][c]c1[O];105.0448:[c]1[c]c([c][c]c1[O])[C];117.0579:[c]1[c][c][c]c([c]1)[C]N=[C];118.0653:[c]1[c][c][c]c([c]1)[C]N=[C];136.0759:[c]1[c]c([c][c]c1O[C])[C][N];137.0793:[c]1[c]c([c][c]c1O[C])[C][N];138.0816:[c]1[c]c([c][c]c1O[C])[C][N];154.0873:[c]([c][c][C][N][C][O])c([c])O[C] 270.136827816 CNP0152378 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H6O-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA ZTKPCNPGXYPVPM 157.32337938993393 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0152378 0.8691860619090334
0.8296262127897871 InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19) 1224.0;348.0;305.0;305.0;405.0;865.0;865.0;753.0;765.0;865.0;305.0;305.0;405.0;1937.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]1[c][c]c([c][c]1)[N];95.0499:[c]1[c][c][c]c([c]1)[O];105.0448:[c]1[c][c][c]c([c]1)O[C];117.0579:[c]1[c][c][c]c([c]1)[C]N=[C];118.0653:[c]1[c][c][c]c([c]1)[C]N=[C];136.0759:[C]([C])Oc1[c][c][c][c]c1[N];137.0793:[C]([C])Oc1[c][c][c][c]c1[N];138.0816:[C]([C])Oc1[c][c][c][c]c1[N];154.0873:[C]([C])Oc([c][c])c([c])[N][C][O] 270.136827816 CNP0062535 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H5N+2H]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H6O-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA PRMDZZRJKGDQND 157.19593786541125 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0062535 0.8703549297215638
0.5514738911195152 InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2 1224.0;348.0;305.0;305.0;405.0;1834.0;753.0;653.0;1396.0;1834.0;1496.0;1572.0;1934.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]([c])[c][C][N][C][C];118.0653:[c]1[c][c][c]c([c]1)[C][N][C];119.0687:[c]1[c][c][c]c([c]1)[C][N][C];136.0759:[c]1[c][c]oc1[C]N([C])[C][C];136.1119:[c]([c])c([c])[C]N([C][C])[C][C];137.0793:[c]1[c][c]oc1[C]N([C])[C][C];138.0816:[C]1[C]N([C][C]N1[C]=O)[C][c];154.0873:[C]([C])N([C][C])C(c([c])o[c])=O 270.136827816 CNP0176524 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H8N]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H9NO]+H+;136.1119:[C9H13N]+H+;137.0793:[C8H9NO+H]+H+;138.0816:[C7H10N2O]+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA YGRGLGPDOSSBPC 104.49218477717685 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 13 25 285 285_CNP0176524 0.6614024400722479
0.5363243404168745 InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20) 1224.0;348.0;1048.0;1148.0;1248.0;1729.0;305.0;1660.0;1760.0;1860.0;653.0;1148.0;753.0;853.0;1596.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];95.0499:[c]([c])c([c][c])[C]=O;105.0448:[c]1[c][c][c]c([c]1)[C]=O;117.0579:[c]1[c][c][c]c([c]1)[C][N][C];118.0653:[c]1[c][c][c]c([c]1)[C][N][C];119.0687:[c]1[c][c][c]c([c]1)[C][N][C];136.0759:[C]1[C][C]N2[C]=[C]C(C12[C])=O;136.1119:[C]1[C][C]([C])N2[C]=[C][C]C12[C];137.0793:[C]1[C][C]N2[C]=[C]C(C12[C])=O;138.0816:[C]1[C][C]N2[C]=[C]C(C12[C])=O;155.0479:[c]1[c][c][c]c([c]1)C([N][C]=[C][C])=O 270.136827816 CNP0190173 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H5+2H]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H5O]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H9NO]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C8H9NO+H]+H+;138.0816:[C8H9NO+2H]+H+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA PEXUBHPWKDESOU 101.62167780159191 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;155.0479_0.4 15 25 285 285_CNP0190173 0.6565179549242622
0.5331696739860818 InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1224.0;348.0;712.0;612.0;712.0;1056.0;710.0;2142.0;958.0;1058.0;2142.0;1158.0;1001.0;1001.0;1018.0;1422.0;1465.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];94.0667:[C]([C])([C])[C]=cn[c];95.0499:[C]([C])([C])[C]=cc=O;105.0448:[c]([c])c([c])[C]=c[c][O];117.0579:[c]1[c][c][c]c([c]1)[C]=c[n];118.0653:[c]1[c][c][c]c([c]1)[C]=c[n];119.05:[c]([c])c([c][c])[C]=c[c][O];119.0687:[c]1[c][c][c]c([c]1)[C]=c[n];136.0759:[C]([C])([C])[C]=cnc(c=[C])[O];137.0793:[C]([C])([C])[C]=cnc(c=[C])[O];138.0816:[C]([C])([C])[C]=c(c(n[C])=O)[n];154.0873:[C]([C])([C])[C]=c(c=O)nc([c])[O];155.0479:[c]1[c][c][c]c([c]1)[C]=cc(n[c])[O] 270.136827816 CNP0428911 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H8O-H]+;105.0448:[C7H5O]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H6O]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C7H11N2O-H]+;154.0873:[C8H9NO2+2H]+H+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA FVOILPTVCTVQNM 101.023937830752 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 17 25 285 285_CNP0428911 0.647692855286924
0.5266172972290164 InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1224.0;348.0;712.0;612.0;712.0;970.0;1834.0;961.0;1061.0;1934.0;1001.0;1001.0;1101.0;961.0;1013.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];94.0667:[C]([C])([C])[C]=c[c][n];105.0448:[c]([c])c([c])[C]=cc=O;117.0579:[c]1[c][c][c]c([c]1)[C]=c[n];118.0653:[c]1[c][c][c]c([c]1)[C]=c[n];119.05:[c]([c])c([c][c])[C]=cc=O;136.0759:[C]([C])([C])[C]=cc(nc=[C])[O];137.0793:[C]([C])([C])[C]=cc(nc=[C])[O];138.0816:[C]([C])([C])[C]=cc(nc=[C])[O];154.0873:[C]([C])([C])[C]=c([c][O])n([C])c=O;155.0479:[c]1[c][c][c]c([c]1)[C]=c(c=O)n[c] 270.136827816 CNP0231365 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H7N]+H+;105.0448:[C7H4O]+H+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H5O+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H12NO2]+;155.0479:[C10H5NO]+ UHFFFAOYSA CTZGZVHXTTYHAK 99.78240641130613 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 15 25 285 285_CNP0231365 0.6427582106371447
0.5155359752145618 InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20) 1529.0;653.0;1396.0;1596.0;1058.0;1156.0;653.0;1213.0;1113.0;1013.0;753.0;2141.0;653.0;653.0;1920.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c]c([c][c]1)[c];91.0546:[c]1[c][c]c([c][c]1)[c];92.0579:[c]1[c][c][c]c([c]1)[n];94.0667:[C]([C])([C])[C][C]N=[C];105.0448:[c]1[c][c]c([c][c]1)c=O;117.0579:[C]([C])([C])[C][C]1[c][c][C]=N1;118.0653:[C]([C])([C])[C][C]1[c][c][C]=N1;119.0687:[C]([C])([C])[C][C]1[c][c][C]=N1;136.0759:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];136.1119:[C]([C])([C])[C][C][c]n([C])[c][c];137.0793:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];138.0816:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];154.0873:[C]([C])([C])[C][C]N=C([c]c=O)[O] 270.136827816 CNP0015598 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H4]+H+;91.0546:[C7H4+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;105.0448:[C7H4O]+H+;117.0579:[C8H9N-2H]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;136.1119:[C9H14N]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H11NO2]+H+ UHFFFAOYSA GFNIDIDLPBJAJK 97.68273938054392 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0015598 0.6378413593460563
0.5155359752145618 InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20) 1529.0;653.0;1396.0;1596.0;1058.0;1156.0;653.0;1213.0;1113.0;1013.0;753.0;2141.0;653.0;653.0;1920.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c]c([c][c]1)[c];91.0546:[c]1[c][c]c([c][c]1)[c];92.0579:[c]1[c][c][c]c([c]1)[n];94.0667:[C]([C])[C]([C])[C]N=[C];105.0448:[c]1[c][c]c([c][c]1)c=O;117.0579:[C]([C])[C]([C])[C]1[c][c][C]=N1;118.0653:[C]([C])[C]([C])[C]1[c][c][C]=N1;119.0687:[C]([C])[C]([C])[C]1[c][c][C]=N1;136.0759:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];136.1119:[C]([C])[C]([C])[C][c]n([C])[c][c];137.0793:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];138.0816:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];154.0873:[C]([C])[C]([C])[C]N=C([c]c=O)[O] 270.136827816 CNP0186650 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H4]+H+;91.0546:[C7H4+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;105.0448:[C7H4O]+H+;117.0579:[C8H9N-2H]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;136.1119:[C9H14N]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H11NO2]+H+ UHFFFAOYSA FLHQAMWKNPOTDV 97.68273938054392 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0186650 0.6378413593460563
0.5079006804858649 InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3 1224.0;348.0;796.0;696.0;796.0;2020.0;1396.0;1001.0;1977.0;1877.0;1001.0;753.0;653.0;1044.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]([c])c([c][c])[C][C];94.0667:[C]([C])[C][C]([C])C#N;95.0499:C([C])(C#N)([C])[N][C];105.0448:[c]([c])c([c])[C][C][C]=O;119.05:[c]([c])c([c][c])[C][C][C]=O;136.0759:C([C])([C]([C][C])[C]([C])C#N)=O;137.0793:C([C])([C]C([C])(C#N)[N][C])=O;138.0816:C([C])([C]C([C])(C#N)[N][C])=O;154.0873:C([C])([C][C]([C])N([C])C([C])=O)=O 270.136827816 CNP0062822 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;119.05:[C8H7O]+;136.0759:[C8H10NO]+;137.0793:[C7H10N2O-H]+;138.0816:[C7H10N2O]+;154.0873:[C8H12NO2]+ UHFFFAOYSA WUTYHTAHLPCSRI 96.2360188005368 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.05_3.1;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0062822 0.6362333727394632
0.4608397967545483 InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20) 1321.0;1101.0;1001.0;1101.0;1201.0;1572.0;1672.0;1837.0;2342.0;1573.0;1584.0;2037.0;1584.0;1224.0;1224.0;1324.0;1465.0;896.0 2 65.0384:C([C])([C])=[C][C];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([C])[c][c][c]1;91.0546:[c]1[c]c([C])[c][c][c]1;92.0579:[c]1[c]c([C])[c][c][c]1;93.07:[C]([C]=[C][C])c([c])[c];94.0667:[C]([C]=[C][C])c([c])[c];95.0499:[C]([C]=C([C])[C][O])[c];105.0448:C([C])([C])=C([c][c])[C][O];117.0579:[C]([C])c1[c][c][c]c([c]1)[N];118.0653:[C]([C]=C([C])[C]=[N])c([c])[c];119.05:[C]([C]=C([C])[C][O])c([c])[c];119.0687:[C]([C]=C([C])[C]=[N])c([c])[c];136.0759:[C]([C]=C([C])C(=[N])[O])c([c])[c];137.0793:[C]([C]=C([C])C(=[N])[O])c([c])[c];138.0816:[C]([C]=C([C])C(=[N])[O])c([c])[c];154.0873:[C]([C])c1[c][c]c([c][c]1)[C]=C([C])[C];155.0479:[c]1[c][c][c]c2c1C(=[C][C])C(=N2)[O] 270.136827816 CNP0293204 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H3+H]+H+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H5+2H]+H+;93.07:[C7H8]+H+;94.0667:[C7H8+H]+H+;95.0499:[C6H7O]+;105.0448:[C7H7O-2H]+;117.0579:[C8H6N]+H+;118.0653:[C8H8N]+;119.05:[C8H9O-2H]+;119.0687:[C8H8N]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C12H12-2H]+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA FKJXQOXGZPRGQS 87.31901540687252 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 18 25 285 285_CNP0293204 0.596883043169745
0.4569683732934541 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3 2020.0;1920.0;958.0;1158.0;1672.0;1492.0;1978.0;796.0;1877.0;1977.0;1977.0;1156.0;1056.0;1056.0;796.0 2 65.0384:[c]([c])[c][C]=[C];77.0381:[c]([c][c])[c][C]=[C];89.0389:[C]([C][N])([C][O])[O];91.0546:[C]([C][N])([C][O])[O];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[C](=[C])[C]([C])N([C])[C];95.0499:[c]([C][C][N][C])[c][n];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:[c]([c])c1[c]c([C][C])[c]n1;119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:[c]([c])c1[c]c([C][C])[c]n1;136.0759:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];137.0793:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];138.0816:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];154.0873:[C]1=[C]C([C]N([C])[C]1[C])([C][O])[O] 270.136827816 CNP0331035 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H4]+H+;89.0389:[C3H6NO2]+H+;91.0546:[C3H6NO2+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H8N2-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H7N]+H+;119.05:[C7H8N2-H]+;119.0687:[C8H7N+H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA KCHBNRCSCHMJFD 86.58546572816311 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0331035 0.5948979316048593
0.4476163356812395 InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3 1324.0;1804.0;1456.0;1356.0;1456.0;1496.0;1661.0;1456.0;1834.0;1934.0;1574.0;2034.0;1934.0;2199.0;448.0;348.0;2152.0 2 65.0384:[c][c]c([C])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([C])[c][c][c]1;91.0546:[c]1[c]c([C])[c][c][c]1;92.0579:[c]1[c]c([C])[c][c][c]1;94.0667:[C]1[C][C]1[C][N][C][C];95.0499:[C]1[C][C]([C][N]1)[c][n];105.0448:[c]1[c]c([C])[c][c]c1o;117.0579:[c]1[c]c([C])[c]c([c]1)n[c];118.0653:[c]1[c]c([C])[c]c([c]1)n[c];119.05:[c]1[c]c([C])[c][c]c1o[c];119.0687:[c]1[c]c([C])[c]c([c]1)n[c];136.0759:[C][C][C]([C])c1n[c]c([c])o1;136.1119:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];137.0793:[C]1[C][C]1C(N2[C][C][C][C]2)=O;138.0816:[C]1[C][C]1C(N2[C][C][C][C]2)=O;154.0873:[C]1[C][C]([C]N1C([C][C])=O)[c]o 270.136827816 CNP0067106 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H3+H]+H+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H6O]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C8H12NO-H]+;138.0816:[C8H12NO]+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA GMZQVPLCAUSCDG 84.81346009388939 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 17 25 285 285_CNP0067106 0.5885866454905991
0.4404015691698265 InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20) 1672.0;2184.0;753.0;1672.0;1572.0;1572.0;1144.0;796.0;2020.0;2120.0;1156.0;2241.0;1056.0;1056.0;796.0 2 65.0384:[C]([C]=[C][C])[c];77.0381:[c]([c][c])c([C])[c];89.0389:[C]([C])(C(=O)[O])[N];91.0546:[c]([c])[c][C][C]=[C][C];92.0579:[c]([c])[c][C][C]=[C][C];93.07:[c]([c])[c][C][C]=[C][C];94.0667:C([C])(=[C])[C][N][C][C];117.0579:[c]1[c][c]c2c([c]1)[c][c]n2;118.0653:c([c])([C])c1[c][c]nc1[c];119.0687:c([c])([C])c1[c][c]nc1[c];136.0759:[C][C]=C([C])[C][N][C]([C])[C]=O;136.1119:[c]([c][c])[c][C][C]=C([C])[C][N];137.0793:[C][C]=C([C])[C][N][C]([C])[C]=O;138.0816:[C][C]=C([C])[C][N][C]([C])[C]=O;154.0873:[C][C]=C([C])[C][N][C]([C])C(=O)[O] 270.136827816 CNP0102506 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H5]+;89.0389:[C3H5NO2+H]+H+;91.0546:[C7H8-H]+;92.0579:[C7H8]+;93.07:[C7H8]+H+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;136.1119:[C9H12N+H]+H+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA JAZBQHGEZYJNSW 83.44642037074976 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0102506 0.5843834581273902
0.4275225174654437 InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20) 2284.0;2285.0;753.0;2241.0;1672.0;2141.0;1144.0;796.0;2020.0;2120.0;1156.0;2241.0;1056.0;1056.0;796.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]([c])[c][c][c][c];89.0389:[C]([C])(C(=O)[O])[N];91.0546:C([C])([C])=[C][C][c][c];92.0579:[c]([c])c1[c][c][c]n1;93.07:C([C])([C])=[C][C][c][c];94.0667:C([C])([C])=[C][C][N][C];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:c1([C])[c]nc([c])c1[c][c];119.0687:c1([C])[c]nc([c])c1[c][c];136.0759:C([C])([C])=[C][C][N][C]([C])[C]=O;136.1119:[c]([c][c])[c][C]([C]=C([C])[C])[N];137.0793:C([C])([C])=[C][C][N][C]([C])[C]=O;138.0816:C([C])([C])=[C][C][N][C]([C])[C]=O;154.0873:C([C])([C])=[C][C][N][C]([C])C(=O)[O] 270.136827816 CNP0185866 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;89.0389:[C3H5NO2+H]+H+;91.0546:[C7H8-H]+;92.0579:[C6H4N+H]+H+;93.07:[C7H9]+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;136.1119:[C9H12N+H]+H+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA VZMAHZAQMKNJIG 81.0061230654372 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0185866 0.5737914417844256
0.4185875419028668 InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2 1584.0;1584.0;1684.0;1584.0;1684.0;1784.0;1877.0;1224.0;1001.0;2185.0;2185.0;1265.0;1977.0;1877.0;1934.0;753.0;653.0;1378.0 2 65.0384:[C](=[C])[C][c][c];77.0381:[C](=[C])[C][c][c][c];89.0389:[C](=[C])[C][c][c][c][c];91.0546:[C](=[C])[C][c][c][c][c];92.0579:[C](=[C])[C][c][c][c][c];93.07:[C](=[C])[C][c][c][c][c];94.0667:[C]([C])[C][c]n[c][c];95.0499:[C](=[C])[C][c]c([c])[O];105.0448:[c]1[c][c][c]c([C])c1[O];117.0579:[C](=[C])[C][c][c]c([c][c])[n];118.0653:[C](=[C])[C][c][c]c([c][c])[n];119.05:[C]([C])c1c([c][c][c][c]1)[O];119.0687:[C]([C][C])[C][c]n[c][c][c];136.0759:[C](=[C])[C][c][c]c(n[C][C])=O;136.1119:[C]([C][C][C])[C][c]n[c][c][c];137.0793:[C]1[C][C][C]n(c([C]1)[n])c=O;138.0816:[C]1[C][C][C]n(c([C]1)[n])c=O;155.0479:[C](=[C])[C]c1[c][c][c]c(c1c=O)[n] 270.136827816 CNP0387555 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;93.07:[C7H6+2H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H7O]+;105.0448:[C7H5O]+;117.0579:[C8H7N]+;118.0653:[C8H7N]+H+;119.05:[C8H6O]+H+;119.0687:[C8H10N-H]+;136.0759:[C8H9NO]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C7H10N2O-H]+;138.0816:[C7H10N2O]+;155.0479:[C10H6NO-H]+ UHFFFAOYSA NYOGAOMLDBVPKF 79.31314152542444 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;155.0479_0.4 18 25 285 285_CNP0387555 0.5651363315108505
0.3547551099017766 InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3 1044.0;1549.0;1375.0;448.0;1506.0;1101.0;1001.0;1001.0;1158.0;970.0;1058.0 2 65.0384:C(#[C])[C][C][C];77.0381:C(#[C])[C]([C])[C][C];91.0546:C(#[C])[C]([C])[C][C][C];92.0579:C(#[C])[C]([C])[C]([C])[C];93.07:C(#[C])[C]([C])[C]([C])[C];94.0667:C(#[C])[C]([C])[C]([C])[C];118.0653:C(#[C])[C]1[C][N][C]([C][C]1)[C];119.05:[C]([C])[C]S([N][C])=O;119.0687:C(#[C])[C]1[C][N][C]([C][C]1)[C];136.0759:[C]([C])[C]S([N][C][C])=O;136.1119:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2 270.140198944 CNP0150378 C13H22N2O2S 65.0384:[C5H5]+;77.0381:[C6H7-2H]+;91.0546:[C7H9-2H]+;92.0579:[C7H9-H]+;93.07:[C7H9]+;94.0667:[C7H9]+H+;118.0653:[C8H10N-2H]+;119.05:[C4H10NOS-H]+;119.0687:[C8H10N-H]+;136.0759:[C5H11NOS+2H]+H+;136.1119:[C9H12N+H]+H+ UHFFFAOYSA IBDUPQKKOYRKLK 67.21829825751536 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5 11 25 285 285_CNP0150378 0.5263743422395712
0.3508762397411584 InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3 1920.0;2285.0;1921.0;1672.0;2021.0;1978.0;796.0;1877.0;1977.0;1977.0;1156.0;1056.0;1056.0;796.0 2 65.0384:[c]([c][c])[c][C];77.0381:[c]([c])[c][c][c][c];89.0389:[c]1[c][c][c][c]c1[C];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[c]([C][C]N([C])[C])[c];95.0499:[c]([C][C][N][C])[c][n];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:[c]([c])c1[c]c([C][C])[c]n1;119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:[c]([c])c1[c]c([C][C])[c]n1;136.0759:C=1([C]N([C])[C]([C])[C]C1[O])[C];137.0793:C=1([C]N([C])[C]([C])[C]C1[O])[C];138.0816:C=1([C]N([C])[C]([C])[C]C1[O])[C];154.0873:C=1([C]N([C])[C]([C])[C]C1[O])[C][O] 270.136827816 CNP0206306 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H3+H]+H+;89.0389:[C7H4]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H8N2-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H7N]+H+;119.05:[C7H8N2-H]+;119.0687:[C8H7N+H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA VKTQBNRQJYBKMU 66.4833375928732 65.0384_0.9;77.0381_1.0;89.0389_0.4;92.0579_99.9;94.0667_1.0;95.0499_2.4;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0206306 0.5155397752585602
0.3470092759624706 InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20) 2284.0;2285.0;1156.0;1056.0;1672.0;1056.0;796.0;1144.0;796.0;2020.0;2384.0;2120.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]([c])[c][c][c][c];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[C]([C])=[C][C][C][N][C];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:c1([C])[c]nc([c])c1[c][c];119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:c1([C])[c]nc([c])c1[c][c];136.0759:C([C])(=[C][C][C]([C])[N][C])[C]=O;137.0793:C([C])(=[C][C][C]([C])[N][C])[C]=O;138.0816:C([C])(=[C][C][C]([C])[N][C])[C]=O;154.0873:C([C])(=[C][C][C]([C])[N][C])C(=O)[O] 270.136827816 CNP0319969 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.05:[C7H9N2-2H]+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA TZLYAPAOEFQZDW 65.75063292598676 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 12 25 285 285_CNP0319969 0.5151975187999163
0.3344671244883882 InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3 1967.0;1673.0;1530.0;1156.0;1224.0;1673.0;1244.0;1685.0;1225.0;1585.0;1325.0;1225.0;1225.0;1144.0 2 65.0384:[C]([C])c([c])[c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[C]1[C][C]C([c][c]1)=[N];94.0667:[C][C][C][C]=N[C][C];95.0499:[c][c]c([c])C([C])=O;105.0448:[c]1[c]c([c][c][c]1)[C]=O;117.0579:[c]1[c][c][c]c2[c][c]nc12;118.0653:[C]1[C][C]C([c][c]1)=N[C][C];119.05:[c]1[c]c([c][c][c]1)C([C])=O;119.0687:[C]1[C][C]C([c][c]1)=N[C][C];136.0759:[C]1[C][C]C([c][c]1)=N[C][C][O];137.0793:[C]1[C][C]C([c][c]1)=N[C][C][O];138.0816:[C]1[C][C]C([c][c]1)=N[C][C][O];155.0479:[c]1[c]c([c]c2c([C])[c]nc12)[C]=O 270.136827816 CNP0421655 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H3+H]+H+;92.0579:[C6H6N]+;94.0667:[C6H9N-H]+;95.0499:[C6H6O]+H+;105.0448:[C7H3O+H]+H+;117.0579:[C8H4N+2H]+H+;118.0653:[C8H9N-H]+;119.05:[C8H6O]+H+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;155.0479:[C10H6NO-H]+ UHFFFAOYSA SJTJDHQDMQISHL 63.37417081157428 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;155.0479_0.4 14 25 285 285_CNP0421655 0.5069165192724446
0.3254404115927284 InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3 1244.0;796.0;1508.0;1408.0;1392.0;1308.0;796.0;1256.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C][C]C(=[C])[C];92.0579:[C]1[C][C][C][C]([C])[C]1;93.07:[C]1[C][C][C][C]([C])[C]1;94.0667:[C]1[C][C][C][C]([C])[C]1;95.0499:[C][C]C(=[C][C]=O)[C];105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C]([C])[C]([C]([C])[C])Cl;118.0653:[C]([C])[C]([C]([C])[C])Cl;119.05:[C]1[C]C(=[C][C]=O)[C][C][C]1;119.0687:[C]([C])[C]([C]([C])[C])Cl;136.0759:[C]([C])([C]([C]([C])[C])Cl)[O];154.0873:[C]([C]=C([C])[C][C]([C])[C][C][O])=O 270.138657656 CNP0283565 C15H23ClO2 65.0384:[C5H7-2H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H8O-H]+;105.0448:[C5H7Cl+2H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+;154.0873:[C9H13O2]+H+ UHFFFAOYSA HWPNRSYBULQAQB 61.66380706269575 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;154.0873_1.1 12 25 285 285_CNP0283565 0.4911752692080484
0.3203407015515059 InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3 1492.0;796.0;1508.0;1408.0;1308.0;1044.0;1244.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C](=[C])[C]([C])[C];92.0579:[C]1[C][C][C]([C])[C][C]1;93.07:[C]1[C][C][C]([C])[C][C]1;94.0667:[C]1[C][C][C]([C])[C][C]1;95.0499:[C][C][C]=[C]C([C])=O;105.0448:[C]1[C]C([C]=[C][C]1[C])=O;117.0579:[C]([C])([C])[C]([C])[C]Cl;118.0653:[C]([C])([C])[C]([C])[C]Cl;119.05:[C]1[C]C([C]=[C]C1([C])[C])=O;119.0687:[C]([C])([C])[C]([C])[C]Cl;136.0759:[C]([C])([C])C([C])([C]Cl)[O] 270.138657656 CNP0232374 C15H23ClO2 65.0384:[C5H6-H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H7O]+;105.0448:[C7H7O-2H]+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+ UHFFFAOYSA KPYHTUZITCDCFL 60.69752406631368 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1 11 25 285 285_CNP0232374 0.48904918919718054
0.3160966374603283 InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3 1539.0;796.0;1592.0;1492.0;1392.0;1256.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C]([C])=[C][C][C];92.0579:C([C])(=[C])[C][C]([C])[C];93.07:C([C])(=[C])[C][C]([C])[C];94.0667:C([C])(=[C])[C][C]([C])[C];105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C][C][C]([C])[C]([C])Cl;118.0653:[C][C][C]([C])[C]([C])Cl;119.05:[C]1=[C]C([C]C([C])([C])[C]1)=O;119.0687:[C][C][C]([C])[C]([C])Cl;136.0759:[C][C]C([C])([C]([C])Cl)[O] 270.138657656 CNP0205226 C15H23ClO2 65.0384:[C5H6-H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;105.0448:[C5H7Cl+2H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+ UHFFFAOYSA FFJGHAJGNCTETN 59.89336717627262 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1 10 25 285 285_CNP0205226 0.4855511395517713
0.2952255524795352 InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3 2141.0;1785.0;1785.0;1539.0;1835.0;1325.0;1877.0;1877.0;2185.0;1977.0;1673.0;2168.0;1773.0;2121.0 2 65.0384:[C][C][c][c][c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]1[C][C]N([C])[C]1[C];95.0499:[C]([C][C]=O)[C]([C])[c];105.0448:[c]1[c]c([c][c][c]1)O[C];117.0579:[C][C]c1c([c])c([c])n[c]1;118.0653:[C][C]c1c([c])c([c])n[c]1;119.05:c([c])([c]c([c])[c][c])O[C];119.0687:[C][C]c1c([c])c([c])n[c]1;136.0759:[C]1[C]C(N2[C][C][c][c][C]12)=O;136.1119:[C]1[C][C]N2[C][C][c][c]C12[C];137.0793:[C]1[C]C(N2[C][C][c][c][C]12)=O;138.0816:[C]1[C]C(N([C])C1([C])[c][c])=O 270.136827816 CNP0371253 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H2+2H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H9N-H]+;95.0499:[C6H7O]+;105.0448:[C7H6O-H]+;117.0579:[C8H7N]+;118.0653:[C8H7N]+H+;119.05:[C8H6O]+H+;119.0687:[C8H7N+H]+H+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H11N+2H]+H+;137.0793:[C8H8NO+2H]+H+;138.0816:[C8H9NO+2H]+H+ UHFFFAOYSA WOQZEKGBHYBBOH 55.93875517481241 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 14 25 285 285_CNP0371253 0.4733304725472956
0.284418357184918 InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3 1935.0;1785.0;1785.0;1496.0;1530.0;1325.0;1877.0;1834.0;1529.0;1529.0;1921.0;2168.0;1920.0;1878.0 2 65.0384:[C][C][c][c][C];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]1[C][C]1[C][N][C][C];95.0499:[C]1[C]c([c][C][N]1)[n];105.0448:[c]1[c]c([c][c][c]1)O[C];117.0579:[C][C]c1[c]c([c])c([c])n1;118.0653:[C][C]c1c([C])[c]c([c])n1;119.05:[C]1[C]c2c([C][N]1)[c][c]n2;119.0687:[C]1[C]c2c([C][N]1)[c][c]n2;136.0759:[C]1[C][c][c][C]N1C([C][C])=O;136.1119:[C]1[C][C]1[C]N2[C][C][c][c][C]2;137.0793:[C]([C])N([C][c])C([C]([C])[C])=O;138.0816:[C]([C][c][n])[N]C([C]([C])[C])=O 270.136827816 CNP0363359 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H2+2H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;117.0579:[C8H7N]+;118.0653:[C8H8N]+;119.05:[C7H7N2]+;119.0687:[C7H7N2]+;136.0759:[C8H9NO]+H+;136.1119:[C9H11N+2H]+H+;137.0793:[C8H11NO]+;138.0816:[C7H10N2O]+ UHFFFAOYSA ICGSATSNGRKITG 53.89102913404607 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 14 25 285 285_CNP0363359 0.4678880145582449
0.2668628607558281 InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20) 1244.0;1938.0;1309.0;1936.0;2036.0;1508.0;1408.0;1308.0;1044.0;765.0;1509.0 2 65.0384:[C]1([C])[C][C]1[C];92.0579:[C]1([C])[C]([C])C1([C])[C];93.07:[C]1([C])[C]([C])C1([C])[C];94.0667:[C]1([C])[C]([C])C1([C])[C];95.0499:[C]1([C][C]=O)[C][C]1[C];105.0448:[c]1[c][c]c([C]=[N])n[c]1;119.0687:C([C])(=[C][C]1[C]C1([C])[C])[N];136.0759:[c]([c][c][c]C(=N[C][C])[O])[c];136.1119:C([C])(=[C][C]1[C]([C])C1([C])[C])[N];137.0793:[c]([c])nc([c])C(=N[C][C])[O];138.0816:[c]([c])nc([c])C(=N[C][C])[O] 270.136827816 CNP0369410 C16H18N2O2 65.0384:[C5H7-2H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H7O]+;105.0448:[C6H3N2+H]+H+;119.0687:[C8H11N-2H]+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H13N]+H+;137.0793:[C7H7N2O+H]+H+;138.0816:[C7H7N2O+2H]+H+ UHFFFAOYSA QJFDSRNMUUFUIQ 50.56464830938073 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 11 25 285 285_CNP0369410 0.4550937570397147
0.2518183191891182 InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2 1224.0;348.0;712.0;348.0;348.0;448.0;1572.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];154.0873:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[c] 270.140850576 CNP0023601 C21H18 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;154.0873:[C12H9]+H+ UHFFFAOYSA MPGSUCSBAFDCBN 47.714038257678624 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;154.0873_1.1 7 25 285 285_CNP0023601 0.4367429702133013
0.2416568923619662 InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3 1977.0;2342.0;1113.0;1977.0;1521.0;1834.0;1396.0;1001.0;1265.0;1877.0 2 65.0384:[c]([c])[c][c][c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]([C][C])[c]n[c][c];95.0499:[C]1[C][C]n(c1[n])[c];105.0448:[c]1[c]c([c][c][c]1)O[C];119.05:[c]1[c]c([c][c][c]1)O[C][C];119.0687:[C]1[C][C]nc1nc([c])[c];136.0759:[C]1[C][C]n([c]1)c([c][c][c])=O;137.0793:[C]([C])n(c([C])[n])c([c][c])=O 270.136827816 CNP0327490 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H7N]+H+;95.0499:[C5H6N2]+H+;105.0448:[C7H5O]+;119.05:[C8H6O]+H+;119.0687:[C7H7N2]+;136.0759:[C8H7NO+2H]+H+;137.0793:[C7H7N2O+H]+H+ UHFFFAOYSA QLOIPPNQQGJKSO 45.788671151962966 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1 10 25 285 285_CNP0327490 0.430187143722843
0.1310084650062643 InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3 2448.0;1224.0;1224.0;1324.0;2448.0;1572.0;2448.0;2448.0 2 65.0384:[c][c][c][c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[c];91.0546:[c]1[c][c][c]c([c]1)[c];92.0579:[C]([C])([C])[c][c][c][c];93.07:[C]([C])([C])[c][c][c][c];94.0667:[C]([C])([C])[c][c][c][c];154.0873:[c]1[c][c]c2[c]c([C][C])[c][c]c2[c]1 270.140850576 CNP0306023 C21H18 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H8]+;93.07:[C7H9]+;94.0667:[C7H9]+H+;154.0873:[C12H9]+H+ UHFFFAOYSA NQCBZBMGMJCOBP 24.823225456818815 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;154.0873_1.1 8 25 285 285_CNP0306023 0.3488792758665258
0.0361165234166122 InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3 1392.0;1492.0;1504.0;1392.0;1404.0;1504.0 2 95.0499:[C]([C]C([C])([C])[C])=O;105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C]([C][C][C]([C])[C])Cl;118.0653:[C][C][C]([C])[C]([C])Cl;119.0687:[C][C][C]([C])[C]([C])Cl;154.0873:[C][C][C]([C])O[C]([C])[C]C([C])=O 270.138657656 CNP0295777 C15H23ClO2 95.0499:[C6H8O-H]+;105.0448:[C5H8Cl+H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H10Cl]+H+;119.0687:[C6H10Cl+H]+H+;154.0873:[C9H14O2]+ UHFFFAOYSA NDZAVQHKUNPCET 6.843287595531894 95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;154.0873_1.1 6 25 285 285_CNP0295777 0.27924722835653504
0.0237297040447105 InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3 1562.0;1672.0;1772.0;1672.0;1562.0;786.0;1772.0 2 65.0384:c([C])([c])[c][c];93.07:[C]([C][C])[C]([C])[c][c];94.0667:[C]([C][C])[C]([C])[c][c];95.0499:c([C])([c][c][O])[c][c];105.0448:c1([C])[c]c([c][c][c]1)[O];117.0579:[C]([C])([C])[c][c][c]Cl;154.0873:[C]([C][C]C([C])([C])[O])[C][c][c][O] 270.138657656 CNP0296221 C15H23ClO2 65.0384:[C5H5]+;93.07:[C7H11-2H]+;94.0667:[C7H11-H]+;95.0499:[C6H6O]+H+;105.0448:[C7H6O-H]+;117.0579:[C6H7Cl+2H]+H+;154.0873:[C9H15O2-H]+ UHFFFAOYSA JXSKGYZXAKXXPS 4.49625750135512 65.0384_0.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;154.0873_1.1 7 25 285 285_CNP0296221 0.2708560012061037
1.0 InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24) 1395.0;665.0;808.0;1324.0;1784.0;1684.0;1113.0;360.0;1068.0;1156.0;708.0;708.0;808.0;808.0;1920.0 2 84.9601:[N]=C(O[C])[S];91.0539:[c]1[c]c([c][c][c]1)[C];136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];138.991:[c]([c])[C]N=C(OC#N)[S];151.0073:[c][c]c([c][c])[C]N=C([O])[S];155.0496:[c][c]c([c][c])[C]N=C([O])[S];164.0551:[c]1[c]c([c][c]c1O[C]([C][O])[O])[C];192.035:[c]1[c]c([c][c][c]1)[C]N=C(OC#N)[S];195.0337:[c]1[c]c([c][c]c1O[C][O])[C]N=[C][S];210.0442:[c]1[c][c][c][c]c1O[C]([C]([C]([C][O])[O])[O])[O];220.0282:[c]1[c]c([c][c]c1O[C])[C]N=C(OC#N)[S];221.0333:[c]1[c]c([c][c]c1O[C])[C]N=C(OC#N)[S];223.087:[c]1[c][c][c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O];238.0382:[c]1[c]c([c][c]c1O[C][O])[C]N=C(OC#N)[S];239.0417:[c]([c][c][C]N=C(OC#N)[S])[c]O[C]O[C][C] 354.0885572959999 CNP0289038 C15H18N2O6S 84.9601:[C2HNOS-2H]+;91.0539:[C7H6]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C5H4N2OS-H]+;151.0073:[C7H7NOS-2H]+;155.0496:[C7H7NOS+H]+H+;164.0551:[C9H9O3-H]+;192.035:[C9H7N2OS]+H+;195.0337:[C9H8NO2S]+H+;210.0442:[C10H11O5-H]+;220.0282:[C10H8N2O2S]+;221.0333:[C10H8N2O2S]+H+;223.087:[C12H13O4+H]+H+;238.0382:[C10H8N2O3S+H]+H+;239.0417:[C10H10N2O3S]+H+ UHFFFAOYSA NYQKSLDPYVPTRT 188.40700552964455 84.9601_147.9;91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;155.0496_999.0;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 15 25 288 288_CNP0289038 1.0
0.8363757267575067 InChI=1S/C18H14N2O6/c21-12-7-10(25-9-15(22)20-6-5-19-18(20)24)8-14-16(12)17(23)11-3-1-2-4-13(11)26-14/h1-4,7-8,21H,5-6,9H2,(H,19,24) 1651.0;2648.0;1068.0;1224.0;1584.0;1224.0;1772.0;720.0;460.0;1729.0;908.0;1729.0;1201.0 2 91.0539:[c]1[c][c]c([c][c]1)[c];102.971:c1([c])[c]o[c][c]c1=O;151.0073:c1([c]c(c(c([c]1)o)c=O)[O])[O];155.0496:[C]1[C]N=C(N1C([C]O[c])=O)[O];164.0551:[C]1[C]N=[C]N1C([C]Oc([c])[c])=O;174.0244:[c]1[c][c]c2c([c]1)o[c]c([c][O])c2=O;192.035:c1([c]c(c2c([c]1)o[c][c]c2=O)[O])O[C];195.0337:[c]1[c][c]c2c([c]1)oc3[c][c][c][c]c3c2=O;210.0442:[c]1[c][c]c2c([c]1)oc3[c][c][c]c(c3c2=O)[O];220.0282:c1([c]c(c2c([c]1)o[c][c]c2=O)[O])O[C][C]=O;221.0333:[c]1[c][c]c2c([c]1)oc3[c]c([c][c]c3c2=O)O[C];238.0382:[c]1[c][c]c2c([c]1)oc([c]c([c])O[C][C]=O)[c]c2=O;239.0417:[c]1[c][c][c]c([c]1)oc2[c]c([c]c([c]2)[O])O[C][C]=O 354.085186168 CNP0398327 C18H14N2O6 91.0539:[C7H4+2H]+H+;102.971:[C6HO2-2H]+;151.0073:[C7H3O4]+;155.0496:[C6H7N2O3]+;164.0551:[C8H7N2O2]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H5O4+2H]+H+;195.0337:[C13H6O2]+H+;210.0442:[C13H7O3-H]+;220.0282:[C11H5O5+2H]+H+;221.0333:[C14H7O3-2H]+;238.0382:[C14H8O4-2H]+;239.0417:[C14H9O4-2H]+ UHFFFAOYSA DEPOACJRWNBMHE 157.57904617606206 91.0539_223.8;102.971_38.8;151.0073_18.4;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0398327 0.9628285037822013
0.8089325312005711 InChI=1S/C16H18O9/c1-16(15(22)23)7-11(19)13(21)14(25-16)24-12(20)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-14,17-19,21H,7H2,1H3,(H,22,23) 708.0;1932.0;808.0;1068.0;808.0;708.0;708.0;2132.0;1784.0;360.0;908.0 2 138.991:[C](=[C][c])C(=O)O[C]([C][O])[O];151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[C]1([C][C](C(=O)[O])O[C]([C]1[O])[O])[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][O];210.0442:[c]1[c]c([C]=[C]C(=O)O[C][O])[c]c(c1[O])[O];220.0282:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c([c]1)[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];238.0382:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c(c1[O])[O];239.0417:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c(c1[O])[O] 354.09508215599993 CNP0196495 C16H18O9 138.991:[C6H5O4-2H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C6H8O6-2H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H7O5]+H+;221.0333:[C11H10O5-H]+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA JYGULFKBNOEBGT 152.40855587901538 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0196495 0.883066113138548
0.7768627981920075 InChI=1S/C16H18O9/c1-6-2-7(18)3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3 1268.0;808.0;1932.0;1584.0;960.0;460.0;360.0;1920.0;1868.0;708.0;708.0;1256.0;1768.0 2 91.0539:c1([C])[c][c][c][c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];138.991:c1([c]c(=O)o[c][c]1)O[C][O];151.0073:[c]([c]c1[c]c([c]c(=O)o1)[O])[O];164.0551:c1([C])[c]c([c]c([c]1)oc([c])=O)[O];174.0244:c1([C])[c]c([c]c2c1[c][c]c(=O)o2)[O];192.035:c1([C])[c]c([c]c2c1c([c]c(=O)o2)[O])[O];195.0337:c1([c])[c]c([c]c(=O)o1)O[C]O[C][C][O];210.0442:c1([C])[c]c([c]c(c1[c]O[C][O])oc=O)[O];220.0282:c1([C])[c]c([c]c2c1c([c]c(=O)o2)O[C][O])[O];221.0333:c1([C])[c]c([c]c2c1c([c]c(=O)o2)O[C][O])[O];238.0382:[c]1[c]c([c]c2c1c([c]c(=O)o2)O[C]([C][O])[O])[O];239.0417:c1([C])[c]c([c]c(c1[c]O[C]([C][O])[O])oc=O)[O] 354.09508215599993 CNP0302257 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H9O6+H]+H+ UHFFFAOYSA NPDJLYQZNREONG 146.36639351473673 91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0302257 0.9985890516941895
0.7756709580832994 InChI=1S/C16H18O9/c1-6-7(18)2-3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3 1268.0;808.0;1932.0;1932.0;960.0;460.0;360.0;1920.0;1868.0;708.0;708.0;1256.0;1768.0 2 91.0539:[c]1[c][c]c([C])[c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];138.991:c1([c]c(=O)o[c][c]1)O[C][O];151.0073:c1([c])[c]c([c]c(=O)o1)O[C][O];164.0551:[c]1[c]c(c([C])[c]c1oc([c])=O)[O];174.0244:[c]1[c]c(c([C])c2c1oc([c][c]2)=O)[O];192.035:[c]1[c]c(c([C])c2c1oc([c]c2[O])=O)[O];195.0337:c1([c])[c]c([c]c(=O)o1)O[C]O[C][C][O];210.0442:[c]1[c]c(c([C])c(c1oc=O)[c]O[C][O])[O];220.0282:[c]1[c]c(c([C])c2c1oc([c]c2O[C][O])=O)[O];221.0333:[c]1[c]c(c([C])c2c1oc([c]c2O[C][O])=O)[O];238.0382:[c]1[c]c([c]c2c1oc([c]c2O[C]([C][O])[O])=O)[O];239.0417:[c]1[c]c(c([C])c(c1oc=O)[c]O[C]([C][O])[O])[O] 354.09508215599993 CNP0184195 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H9O6+H]+H+ UHFFFAOYSA RBXCOVUZDQWWIF 146.1418424887849 91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0184195 0.9865583893151839
0.7686104741144425 InChI=1S/C16H18O9/c1-6-2-9(19)8-3-7(18)4-10(15(8)23-6)24-16-14(22)13(21)12(20)11(5-17)25-16/h2-4,11-14,16-18,20-22H,5H2,1H3 360.0;1932.0;1668.0;708.0;708.0;1056.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c=O)c(c([c]1)[O])o)[O];164.0551:c([C])([c])oc1[c][c]c([c]c1[O])[O];174.0244:c1([C])[c]c(c2[c]c([c][c]c2o1)[O])=O;192.035:c1([C])[c]c(c2[c]c([c]c(c2o1)[O])[O])=O;195.0337:c1([C])[c]c([c]c([c]O[C]([C][O])[O])o1)=O;210.0442:[c]([C])oc1[c][c]c([c]c1O[C]([C][O])[O])[O];220.0282:c1([C])[c]c(c2[c]c([c]c(c2o1)O[C][O])[O])=O;221.0333:c1([C])[c]c(c2[c]c([c]c(c2o1)O[C][O])[O])=O;238.0382:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.095082156 CNP0306558 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA IHKBMBAIVWTELS 144.8115978466225 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0306558 0.9204279396435319
0.7663946622473341 InChI=1S/C16H18O9/c1-6-2-7-3-8(18)4-9(11(7)15(22)23-6)24-16-14(21)13(20)12(19)10(5-17)25-16/h2-4,10,12-14,16-21H,5H2,1H3 360.0;1932.0;1868.0;708.0;708.0;1044.0;808.0;1044.0;1068.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c]c([c]c(c1c(=O)o)[O])[O];164.0551:c([C])([c]c1[c]c([c]c([c]1)[O])[O])o;174.0244:c1([C])[c]c2[c]c([c][c]c2c(=O)o1)[O];192.035:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])[O];195.0337:c1([C])[c][c]c([c]O[C]([C][O])[O])c(=O)o1;210.0442:[c]([C])oc(c1[c][c]c([c]c1O[C][O])[O])=O;220.0282:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)O[C][O])[O];221.0333:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)O[C][O])[O];238.0382:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.09508215599993 CNP0281085 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA GUHBBKJWNWZLPC 144.39412336792356 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0281085 0.9688149860457398
0.7624491951248235 InChI=1S/C16H18O9/c1-6-5-23-9-3-7(2-8(18)11(9)12(6)19)24-16-15(22)14(21)13(20)10(4-17)25-16/h2-3,5,10,13-18,20-22H,4H2,1H3 360.0;1668.0;1656.0;708.0;708.0;1156.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c(c([c]1)o)c=O)[O])[O];164.0551:[c]([C])[c]oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]oc2[c][c][c]c(c2c1=O)[O];192.035:c1([C])[c]oc2[c]c([c]c(c2c1=O)[O])[O];195.0337:c1([c]c([c]c([c]1)o[c])[O])O[C]([C][O])[O];210.0442:c1([c]c([c]c([c]1)o[c])[O])O[C]O[C][C][O];220.0282:c1([C])[c]oc2[c]c([c]c(c2c1=O)[O])O[C][O];221.0333:c1([C])[c]oc2[c]c([c]c(c2c1=O)[O])O[C][O];238.0382:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0417:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O] 354.095082156 CNP0187274 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA BILSMWHIUSWVKI 143.65076972195567 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0187274 0.9822737050920813
0.7624491951248235 InChI=1S/C16H18O9/c1-6-5-23-8-2-7(18)3-9(11(8)12(6)19)24-16-15(22)14(21)13(20)10(4-17)25-16/h2-3,5,10,13-18,20-22H,4H2,1H3 360.0;1668.0;1656.0;708.0;708.0;1156.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c(c([c]1)[O])c=O)o)[O];164.0551:[c]([C])[c]oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]oc2[c]c([c][c]c2c1=O)[O];192.035:c1([C])[c]oc2[c]c([c]c(c2c1=O)[O])[O];195.0337:c1([c]c([c]c([c]1)O[C]([C][O])[O])o[c])[O];210.0442:c1([c]c([c]c([c]1)O[C]O[C][C][O])o[c])[O];220.0282:c1([C])[c]oc2[c]c([c]c(c2c1=O)O[C][O])[O];221.0333:c1([C])[c]oc2[c]c([c]c(c2c1=O)O[C][O])[O];238.0382:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.09508215599993 CNP0316413 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA IGOGEAYLJJCLHW 143.65076972195567 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0316413 0.9707566208365414
0.7607281707340268 InChI=1S/C16H18O9/c1-6-2-8(19)12-9(23-6)3-7(18)4-10(12)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-18,20-22H,5H2,1H3 360.0;1932.0;1668.0;708.0;708.0;1156.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c(c=O)c([c]1)[O])o)[O];164.0551:c([C])([c])oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]c(c2c([c]c([c][c]2)[O])o1)=O;192.035:c1([C])[c]c(c2c([c]c([c]c2[O])[O])o1)=O;195.0337:c1([C])[c]c(c([c]o1)[c]O[C]([C][O])[O])=O;210.0442:[c]([C])oc1[c]c([c]c([c]1)O[C]([C][O])[O])[O];220.0282:c1([C])[c]c(c2c([c]c([c]c2O[C][O])[O])o1)=O;221.0333:c1([C])[c]c(c2c([c]c([c]c2O[C][O])[O])o1)=O;238.0382:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.09508215599993 CNP0239646 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA MSNMNLUHZBFJDF 143.3265166700422 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0239646 0.9563117313721097
0.7494951886582116 InChI=1S/C16H18O9/c1-22-8-4-2-7-3-5-10(18)24-14(7)15(8)25-16-13(21)12(20)11(19)9(6-17)23-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3 360.0;1404.0;1504.0;708.0;708.0;1268.0;808.0;1392.0;1932.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c][c]c([c]O[C][O])oc1=O;164.0551:[c]1[c]c([c][c])c(c(c1O[C])[O])o;174.0244:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];192.035:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[O];195.0337:[c]1[c][c]c(c(c1O[C])O[C][O])oc=O;210.0442:[c]1[c][c]c(c(c1O[C])O[C][C][O])oc=O;220.0282:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])O[C][O];221.0333:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])O[C][O];238.0382:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])O[C]([C][O])[O];239.0417:[c]1[c][c]c(c(c1O[C])O[C]O[C][C][O])oc=O 354.095082156 CNP0132340 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA XFPZIWLMBRQHFB 141.21014415396968 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0132340 0.9198487082800018
0.74740490686613 InChI=1S/C16H18O9/c1-6-2-8(18)7-3-9(19)11(4-10(7)23-6)24-16-15(22)14(21)13(20)12(5-17)25-16/h2-4,12-17,19-22H,5H2,1H3 360.0;1668.0;708.0;708.0;1056.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c([c]c1o)[O])[O])c=O;164.0551:c([C])([c])oc1[c]c(c([c][c]1)[O])[O];174.0244:c1([C])[c]c(c2[c]c([c][c]c2o1)[O])=O;192.035:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[O])=O;210.0442:[c]([C])oc1[c]c(c([c][c]1)[O])O[C]([C][O])[O];220.0282:c1([C])[c]c(c2[c]c(c([c]c2o1)O[C][O])[O])=O;221.0333:c1([C])[c]c(c2[c]c(c([c]c2o1)O[C][O])[O])=O;238.0382:[c]1[c]c(c([c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:[c]1[c]c(c([c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.095082156 CNP0294621 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA RWJNZXADBICLRQ 140.81632042081046 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0294621 0.9471884454542561
0.7470226770132509 InChI=1S/C16H18O9/c1-22-15-8(4-2-7-3-5-10(18)25-14(7)15)23-16-13(21)12(20)11(19)9(6-17)24-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3 360.0;1404.0;1504.0;708.0;708.0;1784.0;1268.0;808.0;1392.0;1068.0;460.0 2 102.971:[c]1[c][c]c([c])oc1=O;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]1[c]c([c][c])c(c(c1[O])O[C])o;174.0244:[c]1[c]c2[c][c]c(=O)oc2c([c]1)O[C];192.035:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])O[C];195.0337:[c]1[c][c]c(c(c1O[C][O])O[C])oc=O;210.0442:[c]1[c][c]c(c(c1O[C][C][O])O[C])oc=O;220.0282:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][O])O[C];221.0333:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][O])O[C];238.0382:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C]([C][O])[O])[O];239.0417:[c]1[c][c]c(c(c1O[C]O[C][C][O])O[C])oc=O 354.095082156 CNP0140509 C16H18O9 102.971:[C6HO2-2H]+;136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA DSJSXZXEYACBNV 140.74430563880546 102.971_38.8;136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0140509 0.9363343557942173
0.746748800926549 InChI=1S/C12H14N6O7/c19-2-4(21)6(22)3(20)1-18-8-5(10(23)17-12(25)15-8)13-7-9(18)16-11(24)14-7/h3-4,6,19-22H,1-2H2,(H,13,14,24)(H2,15,17,23,25) 1630.0;2286.0;1774.0;1774.0;305.0;405.0;305.0;1786.0;1674.0;1773.0;1774.0 2 91.0539:[C]([C][n])([C][O])[O];136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];155.0496:[C]([C]nc1-c([n])nc(n1)[O])[O];164.0551:c1([c]nc2-c(nc(n2)[O])n1[C])[n];174.0244:c12c(c(nc(n1)[O])[O])n[c]-[c]n2[C];192.035:c1([c]nc2-c(nc(n2)[O])n1)nc([n])[O];195.0337:c([c]n[c]nc(n[c])[O])(nc([n])[O])[O];210.0442:[C]([C]nc1c(c(nc(n1)[O])[O])[n])([C][O])[O];220.0282:c12c(c(nc(n1)[O])[O])nc3-c(nc(n3)[O])n2;221.0333:c12c(c(nc(n1)[O])[O])nc3-c(nc(n3)[O])n2;239.0417:[C]([C]nc1[c]c(nc(n1)[O])[O])([C]([C]([C])[O])[O])[O] 354.092396788 CNP0177636 C12H14N6O7 91.0539:[C3H6NO2+2H]+H+;136.0764:[C5H11O4]+H+;155.0496:[C5H5N4O2+H]+H+;164.0551:[C6H3N5O+2H]+H+;174.0244:[C7H4N4O2-2H]+;192.035:[C6H2N6O2+H]+H+;195.0337:[C6H3N5O3+H]+H+;210.0442:[C7H8N4O4-2H]+;220.0282:[C7H3N6O3]+H+;221.0333:[C7H3N6O3+H]+H+;239.0417:[C9H11N3O5-2H]+ UHFFFAOYSA FRJCZCLSWLEZGW 140.69270546542378 91.0539_223.8;136.0764_24.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;239.0417_26.4 11 25 288 288_CNP0177636 0.8339700146929508
0.7451890949990216 InChI=1S/C16H18O9/c1-6-2-7-3-8(4-9(18)11(7)15(22)23-6)24-16-14(21)13(20)12(19)10(5-17)25-16/h2-4,10,12-14,16-21H,5H2,1H3 360.0;1868.0;708.0;708.0;1044.0;808.0;1044.0;1068.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c]c([c]c(c1c(=O)o)[O])[O];164.0551:c([C])([c]c1[c]c([c]c([c]1)[O])[O])o;174.0244:c1([C])[c]c2[c][c][c]c(c2c(=O)o1)[O];192.035:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])[O];210.0442:[c]([C])oc(c1[c][c]c([c]c1[O])O[C][O])=O;220.0282:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])O[C][O];221.0333:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])O[C][O];238.0382:[c]1[c]c([c]c([c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0417:[c]1[c]c([c]c([c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O] 354.095082156 CNP0290094 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA YHZWVIFJFYUGLA 140.3988459421115 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0290094 0.9483429273891336
0.7395226034857142 InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3 360.0;1668.0;708.0;708.0;1156.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c(c=O)c([c]1)o)[O])[O];164.0551:c([C])([c])oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]c(c2c([c][c][c]c2o1)[O])=O;192.035:c1([C])[c]c(c2c([c]c([c]c2o1)[O])[O])=O;210.0442:[c]([C])oc1[c]c([c]c([c]1)[O])O[C]([C][O])[O];220.0282:c1([C])[c]c(c2c([c]c([c]c2o1)O[C][O])[O])=O;221.0333:c1([C])[c]c(c2c([c]c([c]c2o1)O[C][O])[O])=O;238.0382:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0417:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O] 354.095082156 CNP0295195 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA BYYDEEAJCDGLER 139.33123924423012 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0295195 0.9458431752248893
0.737313466441443 InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 360.0;1404.0;1504.0;708.0;708.0;1268.0;808.0;1392.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c][c]c1[c]c(c([c]c1o)O[C])[O];174.0244:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];192.035:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[O];195.0337:[c]1[c]c(c([c]c1oc=O)O[C])O[C][O];210.0442:[c]1[c]c(c([c]c1oc=O)O[C])O[C][C][O];220.0282:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])O[C][O];221.0333:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])O[C][O];238.0382:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C]([C][O])[O];239.0417:[c]1[c]c(c([c]c1oc=O)O[C])O[C]O[C][C][O] 354.095082156 CNP0141957 C16H18O9 136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA WBAVLTNIRYDCPM 138.91502234891436 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0141957 0.9255648819318614
0.7369318519084116 InChI=1S/C16H18O9/c17-6-11-13(20)16(22,7-18)14(21)15(25-11)23-9-3-1-8-2-4-12(19)24-10(8)5-9/h1-5,11,13-15,17-18,20-22H,6-7H2 808.0;1404.0;1492.0;1532.0;708.0;708.0;1324.0;1392.0;808.0;1392.0;1868.0;708.0 2 91.0539:[c]1[c]c([c])[c][c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]1[c][c]c([c]c1O[C])oc([c])=O;174.0244:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];192.035:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][O];195.0337:[c]1[c][c]c([c]c1O[C]([C][O])[O])oc=O;210.0442:[c]1[c][c]c([c]c1O[C]O[C][C][O])oc=O;220.0282:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C]([C][O])[O];221.0333:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C]([C][O])[O];223.087:[C]1([C][O])[C](C([C][O])([C]([C](O[c])O1)[O])[O])[O];238.0382:[c]1[c][c]c([c]c1O[C]([C][O])O[C][C][O])oc=O;239.0417:[c]1[c][c]c([c]c1O[C]([C][O])O[C][C][O])oc=O 354.095082156 CNP0113184 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H6O4+H]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;223.087:[C8H13O7+H]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA ADGFIMBCCVARLL 138.84312349747933 91.0539_223.8;136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0113184 0.9561076509240543
0.7330869732813328 InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3 348.0;1668.0;708.0;708.0;1156.0;808.0;1056.0;1056.0;1044.0;708.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c([c]c(c1c=O)o)[O])[O];164.0551:c([C])([c])oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]c(c2[c][c]c([c]c2o1)[O])=O;192.035:c1([C])[c]c(c2c([c]c([c]c2o1)[O])[O])=O;210.0442:[c]([C])oc1[c]c([c]c(c1[C]([C][O])[O])[O])[O];220.0282:c1([C])[c]c(c2c([c]c(c(c2o1)[C][O])[O])[O])=O;221.0333:c1([C])[c]c(c2c([c]c(c(c2o1)[C][O])[O])[O])=O;238.0382:c1([c]c(c([c][c]1)[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])[O];239.0417:c1([c]c(c([c][c]1)[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])[O] 354.09508215599993 CNP0221645 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H7O4]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UDTUCCXZNVRBEJ 138.11872142872647 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0221645 0.9204864753717833
0.7279023032241332 InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3 360.0;1932.0;1668.0;708.0;708.0;1268.0;808.0;1668.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]([c])oc1[c]c(c([c][c]1)O[C])[O];174.0244:[c]1[c]c(c2[c]c([c][c]c2o1)O[C])=O;192.035:[c]1[c]c(c2[c]c(c([c]c2o1)[O])O[C])=O;195.0337:[c]1[c]c([c]c([c][c]O[C]([C][O])[O])o1)=O;210.0442:[c]1[c]c(c([c]c1o[c])O[C]([C][O])[O])O[C];220.0282:[c]1[c]c(c2[c]c(c([c]c2o1)O[C][O])O[C])=O;221.0333:[c]1[c]c(c2[c]c(c([c]c2o1)O[C][O])O[C])=O;238.0382:[c]1[c]c(c2[c]c(c([c]c2o1)O[C]([C][O])[O])[O])=O;239.0417:[c]1[c]c(c([c]c1o[c])O[C]([C]([C][O])[O])[O])O[C] 354.095082156 CNP0220832 C16H18O9 136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H11O6]+ UHFFFAOYSA ZYABBRRWIPMTME 137.14189326859028 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0220832 0.9011378989295318
0.7100522261751263 InChI=1S/C16H18O9/c1-23-11-6-8(2-4-9(11)17)3-5-12(19)24-7-10(18)15-13(20)14(21)16(22)25-15/h2-6,10,13-15,17-18,20-21H,7H2,1H3 460.0;2020.0;1672.0;908.0;808.0;1191.0;1584.0;1584.0;1268.0;820.0;808.0 2 136.0764:[C]([C][O])([C][C]([C][O])[O])[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O];192.035:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])O[C];195.0337:[C](=[C][c][c])C(=O)O[C][C]([C]O[C]=O)[O];210.0442:[C](=[C][c][c]c([c][O])O[C])C(=O)O[C][C][O];220.0282:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C][C][O])[c]c(c1[O])O[C];238.0382:[C](=[C][c][c])C(=O)O[C][C][C]1[C]([C](C(=O)O1)[O])[O];239.0417:[C](=[C][c][c])C(=O)O[C][C][C]1[C]([C](C(=O)O1)[O])[O] 354.09508215599993 CNP0282210 C16H18O9 136.0764:[C5H9O4+2H]+H+;164.0551:[C9H6O3+H]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H9O4-H]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H13O4+H]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA RQESGOWYIIHJON 133.77881370331346 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0282210 0.8335460771864944
0.7009310184141808 InChI=1S/C16H18O9/c17-5-7-12(20)13(21)14(22)15(23)16(7)25-10-3-6-1-2-11(19)24-9(6)4-8(10)18/h1-4,7,12-18,20-23H,5H2 796.0;1392.0;1492.0;696.0;696.0;1392.0;796.0;1392.0;1056.0;1280.0;1256.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c]c(c([c]c1oc=O)[O])[O];164.0551:[c]([c]c1[c]c(c([c][c]1)[O])[O])c=O;174.0244:[c]1[c]c2[c]c([c][c]c2oc1=O)O[C];192.035:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C];195.0337:[c]1[c]c(c([c]c1oc=O)[O])O[C][C][O];210.0442:[c]1[c]c(c([c]c1oc=O)[O])O[C][C][C][O];220.0282:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C][C][O];221.0333:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C][C][O];238.0382:[c]1[c]c(c([c]c1oc=O)[O])O[C]([C][C][O])[C][O];239.0417:[c]1[c]c(c([c]c1oc=O)[O])O[C]([C][C][O])[C][O] 354.095082156 CNP0259234 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H3O3+2H]+H+;192.035:[C10H6O4+H]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA PLXMOAALOJOTIY 132.06031426225996 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0259234 0.9287896572276605
0.6864717507549781 InChI=1S/C16H18O9/c17-9-3-1-7(5-10(9)18)2-4-12(19)25-11-6-8(16(23)24)13(20)15(22)14(11)21/h1-5,8,11,13-15,17-18,20-22H,6H2,(H,23,24) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1256.0;1784.0;360.0;1056.0 2 136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([c]1)[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c]c([c][O])[O])C(=O)O[C][C][O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C][C]([C]([C]1[O])[O])[O];220.0282:[C](=[C]c([c])[c][c][O])C(=O)O[C][C][C]C(=O)[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C]([C])[C][O])[c]c(c1[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])C(=O)[O];239.0417:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])C(=O)[O] 354.09508215599993 CNP0114905 C16H18O9 136.0764:[C5H9O4+2H]+H+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C10H6O3]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UGCJUFITGAQJDV 129.33608694043795 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0114905 0.8135122419537353
0.6805507456429393 InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21) 720.0;1584.0;820.0;1684.0;1584.0;1324.0;1224.0;1672.0;1772.0;708.0;448.0 2 138.991:[C](=[C][c])C(=O)O[C]C(=O)[O];151.0073:[C](=[C][c][c])C(=O)O[C]C(=O)[O];164.0551:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];174.0244:[C]([C]C(=O)O[C])(C(=O)[O])O[C]=O;192.035:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]=O;195.0337:[C](=[C][c])C(=O)O[C]([C]C(=O)O[C])[C]=O;210.0442:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])C(=O)[O];220.0282:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])[C]=O;221.0333:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])[C]=O;238.0382:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])C(=O)[O];239.0417:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])C(=O)[O] 354.09508215599993 CNP0209783 C16H18O9 138.991:[C6H4O4-H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H8O3]+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA YAPSBOBZXRDEJO 128.220528097553 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0209783 0.818649045875566
0.6717860375285062 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1784.0;360.0;1056.0 2 151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([c]1)[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c])C(=O)O[C][C][C](C(=O)[O])[O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])[O];220.0282:[c][c]c([C]=[C]C(=O)O[C][C][C](C(=O)[O])[O])[c];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C]([C])[C][O])[c]c(c1[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0148557 C16H18O9 151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA CWVRJTMFETXNAD 126.56919568737128 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0148557 0.8050549228827624
0.6635095913484578 InChI=1S/C18H14N2O6/c21-15-13(14(17(23)24)18(25)26)16(22)20(12-9-5-2-6-10-12)19(15)11-7-3-1-4-8-11/h1-10,13-14H,(H,23,24)(H,25,26) 1735.0;1935.0;1835.0;1001.0;1692.0;1529.0;1934.0;1201.0;710.0 2 155.0496:[c]1[c][c][c]c([c]1)[N][N]c([c][c])[c];164.0551:[c]1[c][c][c]c([c]1)N([C]=O)[N][C]=O;174.0244:[C]([C]([C]=O)[C]=O)(C(=O)[O])C(=O)[O];210.0442:[c]([c])c([c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;220.0282:[c]([c])c([c][c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;221.0333:[c]([c])c([c][c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;223.087:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C])=O;238.0382:[c]([c])c([c])[N]C([C]([C](C(=O)[O])C(=O)[O])[C]=O)=O;239.0417:[c]([c])[c]N1C([C]([C](C(=O)[O])C(=O)[O])C([N]1)=O)=O 354.085186168 CNP0264659 C18H14N2O6 155.0496:[C10H8N2-H]+;164.0551:[C8H5N2O2+2H]+H+;174.0244:[C6H4O6+H]+H+;210.0442:[C9H7NO5]+H+;220.0282:[C10H8NO5-2H]+;221.0333:[C10H8NO5-H]+;223.087:[C14H11N2O]+;238.0382:[C10H7NO6]+H+;239.0417:[C9H6N2O6]+H+ UHFFFAOYSA FUYWHRRPVWEFGU 125.0098552461611 155.0496_999.0;164.0551_163.8;174.0244_34.0;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0264659 0.7911523741686313
0.6605082144682731 InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20) 1572.0;2020.0;1592.0;2648.0;1492.0;1918.0;1818.0;1920.0;2245.0;1584.0;1224.0 2 102.971:c-1([c]C([c][c]1)=O)[c][O];155.0496:[c]1[c][C]([C](C([C])(c1[n])[O])[O])[O];164.0551:c12[c][C][C](C([C])(c1nn[c]2)[O])[O];174.0244:[c]1[c][c]c(c-2c1C([c]c2[c][O])=O)[O];195.0337:c12[c][C]([C]([C](c1nnc2[c][O])[O])[O])[O];210.0442:[c]([c])c1[c]-c2c([c]c3c(c2[O])nn[c]3)C1=O;220.0282:[c]1[c][c]c(c([c]1)-c2[c][c]c3c(c2[O])nn[c]3)[O];221.0333:[c]1[c][c]c(c([c]1)-c2[c][c]c3c(c2[O])nn[c]3)[O];223.087:[c]1[c]c(c(c2c1[C]([C](C([C])([c]2)[O])[O])[O])[n])[O];238.0382:[c]1[c][c]c(c-2c1C(c3c2c(c(c([c]3)[c])[n])[O])=O)[O];239.0417:c1([c])[c]-c2c([c]c3c(c2[O])nnc3[C]([C])[O])C1=O 354.08518616799995 CNP0072259 C18H14N2O6 102.971:[C6HO2-2H]+;155.0496:[C7H8NO3]+H+;164.0551:[C8H7N2O2]+H+;174.0244:[C10H5O3]+H+;195.0337:[C8H7N2O4]+;210.0442:[C12H4N2O2+H]+H+;220.0282:[C13H6N2O2-2H]+;221.0333:[C13H6N2O2-H]+;223.087:[C11H10NO4+2H]+H+;238.0382:[C14H6NO3+H]+H+;239.0417:[C13H7N2O3]+ UHFFFAOYSA QVOSMRYNYHXRDM 124.4443748156996 102.971_38.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0072259 0.7976325485279083
0.6569605304226621 InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18) 720.0;1584.0;820.0;1684.0;1584.0;1324.0;1224.0;708.0;448.0 2 164.0551:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];174.0244:[C]([C]C(=O)[O])(C(=O)O[C])O[C]=O;192.035:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]=O;195.0337:[C](=[C][c])C(=O)O[C]([C][C]=O)C(=O)O[C];210.0442:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])C(=O)[O];220.0282:[C](=[C]c([c])[c])C(=O)O[C]([C][C]=O)C(=O)O[C];221.0333:[C](=[C]c([c])[c])C(=O)O[C]([C][C]=O)C(=O)O[C];238.0382:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)[O])C(=O)O[C];239.0417:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)[O])C(=O)O[C] 354.09508215599993 CNP0320094 C16H18O9 164.0551:[C9H8O3]+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UBQMBIFYXNOHMG 123.77596628810072 164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0320094 0.8054557527522368
0.6559171504067121 InChI=1S/C18H14N2O6/c21-16(20-6-5-19-18(20)23)10-25-12-3-4-13-14(8-12)26-15(17(13)22)9-11-2-1-7-24-11/h1-4,7-9H,5-6,10H2,(H,19,23) 1117.0;1080.0;460.0;1860.0;1201.0;2034.0;1224.0;1160.0;696.0 2 151.0073:c([c])([c])O[C]C([N]C(=[N])[O])=O;155.0496:[C]1[C]N=C(N1C([C]O[c])=O)[O];164.0551:[c]1[c]c([c]c2c1C([C]O2)=O)O[C];174.0244:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)O[C];192.035:[c]1[c]c([c]c2c1C([C]O2)=O)O[C][C]=O;195.0337:[c]1[c][c]oc1[C]=[C]C(c2[c][c][c][c][c]2)=O;210.0442:[c]1[c][c]oc1[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]([c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C][C]=O)=O;239.0417:[c]1[c][c]oc1[C]=[C]Oc2[c]c([c][c][c]2)O[C][C]=O 354.08518616799995 CNP0407028 C18H14N2O6 151.0073:[C6H5N2O3-2H]+;155.0496:[C6H7N2O3]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H5O4+2H]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;238.0382:[C14H8O4-2H]+;239.0417:[C14H9O4-2H]+ UHFFFAOYSA ZKBOLDHBCKQXPS 123.57938618366612 151.0073_18.4;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0407028 0.809178423996978
0.6555594437508709 InChI=1S/C16H18O9/c1-14(21)11-10(18)8-7(5-4-6(9(8)17)12(19)24-3)25-16(11,23)15(2,22)13(14)20/h4-5,11,13,17,20-23H,1-3H3 1668.0;708.0;1492.0;1144.0;1044.0;796.0;1572.0;1920.0;1068.0;1551.0 2 138.991:c1([c]O[C]([C]C1=O)[O])[c][O];151.0073:[c]1[c]c(c([c]c1[O])[O])C(=O)[O];164.0551:[c]1[c]c(c(c([c]1)[C])[O])C(=O)O[C];192.035:c([c])(c(c([c][c])C([C])=O)[O])C(=O)O[C];195.0337:[c]1[c]c(c(c(c1[O])[C]=O)[O])C(=O)O[C];210.0442:[c]1[c]c(c([c]c1O[C]([C])[O])[O])C(=O)O[C];220.0282:[c]1[c][c]c(c2c1OC([C]C2=O)([C]([C])[O])[O])[O];221.0333:[c]1[c][c]c(c2c1OC([C]C2=O)([C]([C])[O])[O])[O];238.0382:[c]1[c]c(c(c2c1O[C]([C]C2=O)[O])[O])C(=O)O[C];239.0417:[c]([c])c1[c]C([C]2[C]([C](C([C])(C2([O])O1)[O])[O])[O])=O 354.09508215599993 CNP0203408 C16H18O9 138.991:[C6H3O4]+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H11O6]+ UHFFFAOYSA JOUVDNGXZAUASQ 123.51199174378108 138.991_17.6;151.0073_18.4;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0203408 0.8088791347686187
0.6487742660110837 InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3 1756.0;1920.0;1656.0;1256.0;1439.0;796.0;1584.0;1920.0;1920.0;1539.0;1392.0 2 138.991:[c]1[c]C([C]([C](C1=O)[O])[O])=O;151.0073:c1([c])[c]C([C]([C](C1=O)[O])[O])=O;164.0551:c1([c]c(c(c([c]1)[O])[C]=O)[C])O[C];174.0244:[C]([C][O])(C([C]=O)([C]([C]=O)[O])[O])[O];192.035:[c]([c]c([c]c([c])C([C]([C])[O])=O)[O])O[C];195.0337:c1([c])c([c][O])C([C](C([C])(C1=O)[O])[O])=O;210.0442:[c]([c]c(c([c][c])C([C]([C][O])[O])=O)[O])O[C];220.0282:[c]1[c]c2c(c([c]1)[O])C([C](C([C])(C2=O)[O])[O])=O;221.0333:c1([c]c2c(c([c]1)[O])C([C]([C]([C]2)[O])[O])=O)O[C];238.0382:c1([c]c2c(c([c]1)[O])C([C]([C](C2=O)[O])[O])=O)O[C];239.0417:[c]1[c]C(C2([C]C([C])([C][C](C2(C1=O)[O])[O])[O])[O])=O 354.09508215599993 CNP0190857 C16H18O9 138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;174.0244:[C6H6O6]+;192.035:[C10H9O4-H]+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H5O5+2H]+H+;221.0333:[C11H8O5]+H+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA XICPGXMHBSJNAL 122.23361672384137 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0190857 0.8090657812031407
0.6487742660110837 InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3 1756.0;1920.0;1656.0;1256.0;1439.0;796.0;1584.0;1920.0;1920.0;1539.0;1392.0 2 138.991:[c]1[c]C([C]([C](C1=O)[O])[O])=O;151.0073:c1([c])[c]C([C]([C](C1=O)[O])[O])=O;164.0551:c1([c]c(c(c([c]1)O[C])[C]=O)[C])[O];174.0244:[C]([C][O])(C([C]=O)([C]([C]=O)[O])[O])[O];192.035:[c]([c]c([c]c([c])C([C]([C])[O])=O)O[C])[O];195.0337:c1([c])c([c]O[C])C([C]([C](C1=O)[O])[O])=O;210.0442:[c]([c]c(c([c][c])C([C]([C][O])[O])=O)O[C])[O];220.0282:c1([c]c2c([c][c]1)C([C](C([C])(C2=O)[O])[O])=O)[O];221.0333:c1([c]c2c(c([c]1)O[C])C([C]([C]([C]2)[O])[O])=O)[O];238.0382:c1([c]c2c(c([c]1)O[C])C([C]([C](C2=O)[O])[O])=O)[O];239.0417:[c]1[c]C(C2([C]C([C])([C][C](C2(C1=O)[O])[O])[O])[O])=O 354.09508215599993 CNP0278335 C16H18O9 138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;174.0244:[C6H6O6]+;192.035:[C10H9O4-H]+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H5O5+2H]+H+;221.0333:[C11H8O5]+H+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA LCDOLKBYHYLJIC 122.23361672384137 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0278335 0.8084757333023235
0.6317949164229725 InChI=1S/C16H18O9/c17-9-2-1-7(3-10(9)18)4-11(19)13(21)8-5-16(25,15(23)24)6-12(20)14(8)22/h1-3,8,12,14,17-18,20,22,25H,4-6H2,(H,23,24) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1772.0;908.0;1056.0 2 151.0073:[c]([c]c([c][O])[O])[C]C([C]=O)=O;164.0551:[c]1[c]c([c]c([c]1)[O])[C]C([C]=O)=O;174.0244:[c]1[c]c([c]c([c]1)[O])[C]C(C([C])=O)=O;192.035:[c]1[c]c([c]c(c1[O])[O])[C]C(C([C])=O)=O;195.0337:[c]([c])[C]C(C([C][C][C](C(=O)[O])[O])=O)=O;210.0442:[c][C]C(C([C]1[C][C]([C][C]([C]1[O])[O])[O])=O)=O;220.0282:[c][c]c([c])[C]C(C([C][C][C](C(=O)[O])[O])=O)=O;221.0333:[c]1[c]c([c]c(c1[O])[O])[C]C(C([C][C][O])=O)=O;223.087:[c]1[c]c([c]c(c1[O])[O])[C][C]C([C]([C])[C][O])=O;238.0382:[c][C]C(C([C]1[C]C([C][C][C]1[O])(C(=O)[O])[O])=O)=O;239.0417:[c][C]C(C([C]1[C]C([C][C][C]1[O])(C(=O)[O])[O])=O)=O 354.09508215599993 CNP0338069 C16H18O9 151.0073:[C7H5O4-2H]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA CRCIZSZSCLGURH 119.03458831210432 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0338069 0.7950095371419725
0.6132379966974768 InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-7-8-14-15(10-13)26-16(17(14)21)9-11-3-5-12(6-4-11)20(23)24/h3-10H,1-2H3 708.0;1529.0;1017.0;1684.0;2648.0;865.0;1056.0;1529.0;2032.0;808.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];102.971:[c][C]=C1C([c][c]O1)=O;155.0496:[c]([c]c([c])[O])OC(N([C])[C])=O;174.0244:[c]1[c]c([c][c]c1N(=O)=O)[C]=[C][C]=O;192.035:[c]1[c]c([c][c]c1N(=O)=O)[C]=C([C]=O)[O];195.0337:[c]1[c]c([c][c][c]1)[C]=C2C(c([c])c([c])O2)=O;210.0442:[c][c]c([c])[C]=C1C(c2[c][c]c([c]c2O1)[O])=O;223.087:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]1[c]c([c][c]c1N(=O)=O)[C]=[C]Oc2[c][c][c][c][c]2;239.0417:[c][c]c([c])[C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.085186168 CNP0183843 C18H14N2O6 91.0539:[C7H5+H]+H+;102.971:[C6HO2-2H]+;155.0496:[C7H7NO3+H]+H+;174.0244:[C9H5NO3-H]+;192.035:[C9H5NO4]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;223.087:[C15H8O2+2H]+H+;238.0382:[C14H8NO3]+;239.0417:[C14H7O4]+ UHFFFAOYSA ZAEMBUJSCFOTTE 115.53833463476968 91.0539_223.8;102.971_38.8;155.0496_999.0;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0183843 0.7812607061177399
0.6132379966974768 InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-6-7-14-15(10-13)26-16(17(14)21)9-11-4-3-5-12(8-11)20(23)24/h3-10H,1-2H3 708.0;1529.0;1017.0;1684.0;2648.0;865.0;1056.0;1529.0;2032.0;808.0 2 91.0539:[c]1[c][c][c][c]c1[C];102.971:[c][C]=C1C([c][c]O1)=O;155.0496:[c]([c]c([c])[O])OC(N([C])[C])=O;174.0244:[c]1[c][c]c([c]c1[C]=[C][C]=O)N(=O)=O;192.035:[c]1[c][c]c([c]c1[C]=C([C]=O)[O])N(=O)=O;195.0337:[c]1[c][c][c][c]c1[C]=C2C(c([c])c([c])O2)=O;210.0442:[c]([c])c([c])[C]=C1C(c2[c][c]c([c]c2O1)[O])=O;223.087:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]1[c][c]c([c]c1[C]=[C]Oc2[c][c][c][c][c]2)N(=O)=O;239.0417:[c]([c])c([c])[C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.085186168 CNP0262858 C18H14N2O6 91.0539:[C7H5+H]+H+;102.971:[C6HO2-2H]+;155.0496:[C7H7NO3+H]+H+;174.0244:[C9H5NO3-H]+;192.035:[C9H5NO4]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;223.087:[C15H8O2+2H]+H+;238.0382:[C14H8NO3]+;239.0417:[C14H7O4]+ UHFFFAOYSA BIUNQGQTMUZCHR 115.53833463476968 91.0539_223.8;102.971_38.8;155.0496_999.0;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0262858 0.7794208645546936
0.6042163547587287 InChI=1S/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-2 1584.0;1224.0;1073.0;1729.0;1629.0;665.0;1572.0;908.0;1672.0;853.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];138.991:[C]([C]C(=O)[O-])(C(=O)[O])N=[C];155.0496:[c]([c])[c]C(=N[C]([C])C(=O)[O])[O];164.0551:[c]1[c][c]c(c([c]1)N=[C][O-])C(=[N])[O];192.035:[c][c][c][c][C]=N[C]([C]C(=O)[O-])C(=O)[O];210.0442:[c][c][c][c]C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];220.0282:[c]([c])[c]c([c])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];221.0333:[c]([c])[c]c([c])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];223.087:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2C(=[N])[O];239.0417:c([c])([c]N=[C][O-])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O] 354.08628332782 CNP0044082 C18H14N2O6-2 91.0539:[C7H5+H]+H+;138.991:[C5H3NO4-2H]+;155.0496:[C7H7NO3+H]+H+;164.0551:[C8H5N2O2+2H]+H+;192.035:[C9H6NO4]+;210.0442:[C9H8NO5]+;220.0282:[C10H8NO5-2H]+;221.0333:[C10H8NO5-H]+;223.087:[C14H10N2O]+H+;239.0417:[C9H6N2O6]+H+ UHFFFAOYSA MTYPLLWVQYHCDM 113.83859409212948 91.0539_223.8;138.991_17.6;155.0496_999.0;164.0551_163.8;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;239.0417_26.4 10 25 288 288_CNP0044082 0.7597950365670556
0.594607279105555 InChI=1S/C15H16ClFN4O3/c16-9-4-20-21(6-9)13-14(22)12(11-7-23-15(13)24-11)19-3-8-1-2-18-5-10(8)17/h1-2,4-6,11-15,19,22H,3,7H2 1527.0;2020.0;686.0;908.0;808.0;853.0;1668.0 2 84.9601:c([c])([c][n])Cl;155.0496:[C]12[C]O[C]([C][C]([C]1[N][C])[O])O2;174.0244:c1([c]nn([c]1)[C][C](O[C])[O])Cl;210.0442:[c]([c])[C][N][C][C]([C]n1[c]c([c]n1)Cl)[O];223.087:[c]1[c]nn([c]1)[C]2[C]([C]([C]3[C]O[C]2O3)[N][C])[O];238.0382:c1([c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N][C])Cl;239.0417:c1([c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N][C])Cl 354.0894962719999 CNP0356696 C15H16ClFN4O3 84.9601:[C3H2ClN-2H]+;155.0496:[C7H11NO3-2H]+;174.0244:[C6H6ClN2O2]+H+;210.0442:[C9H10ClN3O-H]+;223.087:[C10H13N3O3]+;238.0382:[C10H11ClN3O2-2H]+;239.0417:[C10H11ClN3O2-H]+ UHFFFAOYSA WAHXZVPDHXJRQB 112.02817692240724 84.9601_147.9;155.0496_999.0;174.0244_34.0;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0356696 0.7480708660739591
0.5864666089770528 InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19) 1473.0;1373.0;1729.0;1616.0;1058.0;1646.0;1546.0;1672.0;1201.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];155.0496:[c]([c])[C]1[C][C]N([C]1[C][S])[O];164.0551:[C]([C])(C(=[N])[O])N([C][C][S])[O];192.035:[c]1[c]c([c][c][c]1)[C]([C])[C]([C][S])[N][O];195.0337:[c]1[c]c([c][c]c1[O])[C][C]([C][S])[N][O];210.0442:c([c])([c])[C]1[C][C](C(=[N])[O])N([C]1[C][S])[O];223.087:[c]1[c]c([c]c2c1O[C]O2)[C]([C][C])[C][C][S];238.0382:[c]([c])[C]1[C][C](C(=N[C]C(=O)[O])[O])[N][C]1[C][S];239.0417:[c]([c])[C]1[C][C](C(=N[C]C(=O)[O])[O])[N][C]1[C][S] 354.088557296 CNP0046751 C15H18N2O6S 91.0539:[C7H4+2H]+H+;155.0496:[C7H10NOS-H]+;164.0551:[C5H9N2O2S+2H]+H+;192.035:[C10H11NOS-H]+;195.0337:[C9H9NO2S]+;210.0442:[C9H12N2O2S-2H]+;223.087:[C12H13O2S+H]+H+;238.0382:[C10H12N2O3S-2H]+;239.0417:[C10H12N2O3S-H]+ UHFFFAOYSA IFPDMYFQTNXKKD 110.4944176404915 91.0539_223.8;155.0496_999.0;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0046751 0.7600610519583807
0.585211992143971 InChI=1S/C16H18O9/c17-9-3-1-2-8(13(9)21)4-5-12(20)25-14-10(18)6-16(24,15(22)23)7-11(14)19/h1-5,10-11,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;796.0;1639.0;1684.0;1584.0;1684.0;1784.0;360.0;1144.0 2 138.991:[C](=[C][c]c([c][O])[O])C(=O)[O];151.0073:[C](=[C]c([c])c([c][O])[O])C(=O)[O];164.0551:[c]1[c][c]c(c(c1[C]=[C][C]=O)[O])[O];174.0244:[C]([C][C](C(=O)[O])[O])([C]O[C]=O)[O];192.035:[c]1[c][c]c(c(c1[C]=[C]C(=O)O[C])[O])[O];195.0337:[C](=[C]c([c])c([c][O])[O])C(=O)O[C][C][O];210.0442:[C](=[C][c])C(=O)O[C]1[C]([C][C]([C][C]1[O])[O])[O];221.0333:[c]1[c][c]c(c(c1[C]=[C]C(=O)O[C][C][O])[O])[O];223.087:[c]1[c][c]c(c(c1[C]=[C][C]O[C][C]([C])[O])[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C][C]C([C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C][C]C([C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0205371 C16H18O9 138.991:[C6H4O4-H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA MUFNHZJDHKPFLB 110.25803903988346 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0205371 0.7562146441340849
0.568045950803098 InChI=1S/C20H18O4S/c21-19-16-9-8-14(23-20(22)13-5-2-1-3-6-13)11-17(16)24-18(19)12-15-7-4-10-25-15/h4,7-13H,1-3,5-6H2 1504.0;1506.0;1606.0;1745.0;2132.0;1594.0;2132.0;1494.0;1967.0;1932.0;1504.0;1404.0 2 120.9799:c([c])([C]=[C][C]=O)s[c];136.0764:[C]1[C][C][C][C]([C]1)[C]O[c][c];138.991:c([c])([C]=C([C]=O)[O])s[c];164.0551:[c]1[c]c([c]c([c]1)[O])OC([C][C])=O;174.0244:[c]1[c]c([c][c]c1[C]=O)OC([C][C])=O;192.035:[c]1[c]c([c]c(c1[C]=O)[O])OC([C][C])=O;195.0337:[c]([c][c])[c][C]=C1C(c2[c][c][c][c]c2O1)=O;210.0442:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;220.0282:[c]1[c]c([c]c2c1C(C(=[C]c([c])s)O2)=O)[O];223.087:[C]1[C][C][C][C]([C]1)C(=O)O[c][c]c([c][C]=O)[O];238.0382:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O;239.0417:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.09258005600003 CNP0055687 C20H18O4S 120.9799:[C6H3OS-2H]+;136.0764:[C9H12O]+;138.991:[C6H3O2S]+;164.0551:[C9H6O3+H]+H+;174.0244:[C10H6O3]+;192.035:[C10H6O4+H]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;220.0282:[C11H5O3S+2H]+H+;223.087:[C12H12O4+2H]+H+;238.0382:[C14H7O4-H]+;239.0417:[C14H7O4]+ UHFFFAOYSA YABWSBWACJQWAP 107.0238365940515 120.9799_19.2;136.0764_24.8;138.991_17.6;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0055687 0.7541771690859826
0.5628127937259716 InChI=1S/C16H18O9/c17-9-3-8(4-10(18)5-9)1-2-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;796.0;1639.0;1684.0;1584.0;360.0;1056.0 2 164.0551:[C](=[C]c1[c]c([c]c([c]1)[O])[O])[C]=O;174.0244:[C](=[C]c1[c][c][c]c([c]1)[O])C(=O)O[C];192.035:[C](=[C]c1[c]c([c]c([c]1)[O])[O])C(=O)O[C];195.0337:[C](=[C][c][c])C(=O)O[C][C][C](C(=O)[O])[O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])[O];221.0333:[C](=[C]c1[c]c([c]c([c]1)[O])[O])C(=O)O[C][C][O];223.087:[C](=[C]c1[c]c([c]c([c]1)[O])[O])[C]O[C]([C])[C][O];238.0382:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0221792 C16H18O9 164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA SNJMEIIRYSEQFZ 106.03787313968384 164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0221792 0.7416954827260315
0.4348714068066122 InChI=1S/C15H18N2O6S/c1-17-6-5-9-10(15(17)18)11(21-2)12-13(23-7-22-12)14(9)24(19,20)16-8-3-4-8/h8,16H,3-7H2,1-2H3 925.0;2120.0;2020.0;1125.0;1967.0;1889.0;968.0;1932.0 2 102.971:[N]([C])S([c])(=O)=O;136.0764:[C]1[C][c]c([c]O[C])[C]N1[C];155.0496:c([c]C([N][C])=O)([c]O[C])O[C];164.0551:c1([C])[c]c(c2c([c]1)O[C]O2)O[C];174.0244:[C]([C])([C])[N]S([c][c]O[C])(=O)=O;192.035:c1([C])c(c(c2c([c]1)O[C]O2)O[C])[C]=O;220.0282:c1([c]O[C])c([c]S([N][C])(=O)=O)O[C]O1;223.087:c1([C])c(c(c2c([c]1)O[C]O2)O[C])C([N][C])=O 354.088557296 CNP0406597 C15H18N2O6S 102.971:[C2H2NO2S-H]+;136.0764:[C8H10NO]+;155.0496:[C7H8NO3]+H+;164.0551:[C9H7O3]+H+;174.0244:[C6H8NO3S]+;192.035:[C10H7O4]+H+;220.0282:[C7H7NO5S+2H]+H+;223.087:[C11H10NO4+2H]+H+ UHFFFAOYSA JEAFPDHFJSTEGE 81.9328195468977 102.971_38.8;136.0764_24.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;220.0282_203.8;223.087_21.6 8 25 288 288_CNP0406597 0.6645823872577581
0.4185230282255205 InChI=1S/C18H14N2O6/c1-9(21)26-13-8-7-11(18(23)25-3)15-16(13)20-14-10(17(22)24-2)5-4-6-12(14)19-15/h4-8H,1-3H3 1226.0;2450.0;1672.0;1584.0;1584.0;1772.0;1326.0;1586.0 2 151.0073:[c]([c][c]C(=O)O[C])[c]O[C]=O;164.0551:[c]1[c][c]c(c(c1C(=O)O[C])[n])[n];174.0244:[c]1[c]c(c([c]c1OC([C])=O)[n])[C]=O;192.035:[c]1[c]c([c][c]c1OC([C])=O)C(=O)O[C];195.0337:C([C])(=O)O[c]c(c([c]C(=O)O[C])[n])[n];210.0442:[c]([c])c1[c]nc2c([c][c][c]c2n1)OC([C])=O;238.0382:[c]([c])c1[c]nc2c([c][c]c(c2n1)[C]=O)OC([C])=O;239.0417:[c]([c])c1[c]nc2c([c][c]c(c2n1)[C]=O)OC([C])=O 354.08518616799995 CNP0412434 C18H14N2O6 151.0073:[C7H5O4-2H]+;164.0551:[C8H6N2O2+H]+H+;174.0244:[C9H4NO3]+;192.035:[C10H8O4]+;195.0337:[C8H6N2O4]+H+;210.0442:[C12H7N2O2-H]+;238.0382:[C13H6N2O3]+;239.0417:[C13H6N2O3]+H+ UHFFFAOYSA XYTNWSBLYHTVSO 78.85267049316924 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 8 25 288 288_CNP0412434 0.6671026892054303
0.4078878742954663 InChI=1S/C17H19ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h7-8,12H,5-6H2,1-4H3 1034.0;1762.0;1156.0;1256.0;1068.0;1046.0;1784.0 2 138.991:[c]1[c]c(c([c][c]1)Cl)O[C];164.0551:c1([c]c([c][c]c1[C]=O)O[C])O[C];174.0244:[C]1([C])[C]C([C][C]C12C([c][c]O2)=O)=O;192.035:c1([c]c([c]c2c1C([C]O2)=O)O[C])O[C];223.087:[C]1([C])[C]C([C][C](C12C([c]c([c])O2)=O)O[C])=O;238.0382:[C]([C])([C])[C]1C(c2[c][c]c(c(c2O1)Cl)O[C])=O;239.0417:[C]([C])([C])[C]1C(c2[c][c]c(c(c2O1)Cl)O[C])=O 354.087016008 CNP0169644 C17H19ClO6 138.991:[C7H3ClO]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H8O3-2H]+;192.035:[C10H7O4]+H+;223.087:[C12H12O4+2H]+H+;238.0382:[C12H9ClO3+H]+H+;239.0417:[C12H9ClO3+2H]+H+ UHFFFAOYSA IIUZTXTZRGLYTI 76.84893298786089 138.991_17.6;164.0551_163.8;174.0244_34.0;192.035_55.9;223.087_21.6;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0169644 0.6658678423780212
0.3741554224255649 InChI=1S/C18H14N2O6/c21-15(19-13-7-3-1-5-11(13)17(23)24)9-10-16(22)20-14-8-4-2-6-12(14)18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26) 1937.0;1529.0;1772.0;1784.0;1684.0;1772.0;1529.0 2 136.0764:[c]([c][c])[c][c]N=C([C]=[C])[O];164.0551:[c]([c])[c][c]N=C([C]=[C]C(=[N])[O])[O];192.035:[c]([c])c([c]C(=O)[O])N=C([C]=[C][C][O])[O];195.0337:[C](=[C]C(=N[c]c([c])C(=O)[O])[O])C(=[N])[O];210.0442:[c]1[c][c][c]c([c]1)N=C([C]=[C]C(=N[c][c])[O])[O];238.0382:[c]1[c][c]c(c([c]1)N=C([C]=[C][C]=N[c][c])[O])C(=O)[O];239.0417:[c]1[c][c]c(c([c]1)N=C([C]=[C][C]=N[c][c])[O])C(=O)[O] 354.08518616799995 CNP0432982 C18H14N2O6 136.0764:[C8H7NO+2H]+H+;164.0551:[C8H7N2O2]+H+;192.035:[C9H7NO4-H]+;195.0337:[C8H6N2O4]+H+;210.0442:[C12H8N2O2-2H]+;238.0382:[C13H8N2O3-2H]+;239.0417:[C13H8N2O3-H]+ UHFFFAOYSA PZWAOAJYFINXQO 70.49350274187991 136.0764_24.8;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0432982 0.6213709299283952
0.3302989941420609 InChI=1S/C18H14N2O6/c21-7-19-12-3-10-5-15(25)16(26)6-11(10)17(18(12)20-8-22)9-1-2-13(23)14(24)4-9/h1-8,23-26H,(H,19,21)(H,20,22) 1684.0;1629.0;1584.0;1772.0;1772.0 2 164.0551:[c]1[c]c(c([c][c]1)N=[C][O])N=[C][O];174.0244:[c]1[c]c(c([c]c1[c][c]N=[C][O])[O])[O];210.0442:[c]1[c]c([c]c([c]1)[O])-[c]c2[c]c(c([c][c]2)[O])[O];238.0382:c([c])([c])-c1c2[c]c(c([c]c2[c][c]c1N=[C][O])[O])[O];239.0417:c12[c]c(c(c(-[c])c2[c]c(c([c]1)[O])[O])N=[C][O])N=[C] 354.08518616799995 CNP0376200 C18H14N2O6 164.0551:[C8H5N2O2+2H]+H+;174.0244:[C9H6NO3-2H]+;210.0442:[C13H7O3-H]+;238.0382:[C14H9NO3-H]+;239.0417:[C13H7N2O3]+ UHFFFAOYSA JIBJFCGHEWXKFO 62.2306444157593 164.0551_163.8;174.0244_34.0;210.0442_87.9;238.0382_287.7;239.0417_26.4 5 25 288 288_CNP0376200 0.5952708791399176
0.0687296568547078 InChI=1S/C18H15N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,7,9,14,17,22,24H,1-2,4H2,(H,19,20,23)/p+1 1449.0;1373.0;1920.0 2 151.0073:[C]12[C][C]([C]S1)[C]C([C]=O)=[N+]2;195.0337:[C]1([C]=C2[C]([C][C]([N+]=[C])S2)[C]([C]1)[O])[O];223.087:[C]1[C]c2[c][n-]c3c2C(=C4C(C3=O)=[N+][C][C][C]4)[N+]1 354.09068879209 CNP0080005 C18H16N3O3S+ 151.0073:[C7H4NOS]+H+;195.0337:[C9H10NO2S-H]+;223.087:[C13H10N3O-H]+ UHFFFAOYSA ZNHXEXDFGYAQJK 12.949148839075518 151.0073_18.4;195.0337_21.2;223.087_21.6 3 25 288 288_CNP0080005 0.4473493241822666
1.0 InChI=1S/C18H17BrO3/c1-12-4-7-14(8-5-12)16(20)9-6-13-10-15(19)18(22-3)17(11-13)21-2/h4-11H,1-3H3 348.0;348.0;1324.0;708.0;708.0;612.0;2067.0 2 91.0545:[c]1[c]c([C])[c][c][c]1;92.0581:[c]1[c]c([C])[c][c][c]1;225.0966:[c]1[c]c([C])[c][c]c1C([C]=[C]c([c])[c][c]O[C])=O;225.9716:[C]=[C]c1[c]c(c(c([c]1)[O])O[C])Br;226.9766:[C]=[C]c1[c]c(c(c([c]1)[O])O[C])Br;227.9689:c1([C])[c]c(c(c([c]1)O[C])O[C])Br;243.9797:[c]1[c]c([C])[c][c]c1[C][C]=[C][c][c][c]Br 360.03610650400003 CNP0119967 C18H17BrO3 91.0545:[C7H7]+;92.0581:[C7H7]+H+;225.0966:[C15H14O2-H]+;225.9716:[C9H7BrO2]+;226.9766:[C9H7BrO2]+H+;227.9689:[C9H9BrO2]+;243.9797:[C13H10Br-H]+ UHFFFAOYSA CBJMSBDVNIRJJW 164.45769274098976 91.0545_999.0;92.0581_43.6;225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 7 13 291 291_CNP0119967 1.0
0.5520291610861705 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-13-4-5-14-17(9-13)24-18(19(14)22)8-12-3-6-15(20)16(21)7-12/h3-9H,1,10H2,2H3 1920.0;2184.0;1762.0;2284.0;1684.0 2 225.0966:[c]1[c]c([c]c([c]1)O[C]=[C]c([c])[c])O[C]C(=[C])[C];225.9716:[c]1[c]c([c]c(c1Cl)Cl)[C]=C([C]=O)O[c];226.9766:[c]1[c]c([c]c([c]1)Cl)[C]=C2C(c([c])c([c])O2)=O;227.9689:[c]1[c]c([c]c(c1Cl)Cl)[C]=C([C]=O)O[c];243.9797:[c]1[c]c([c]c2c1C(C(=[C]c([c])[c][c]Cl)O2)=O)[O] 360.031999668 CNP0048295 C19H14Cl2O3 225.0966:[C15H13O2]+;225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA SMNJKMWXFINECL 90.78544215797577 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 5 13 291 291_CNP0048295 0.6658936465140629
0.5520291610861705 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3 1920.0;2184.0;1762.0;2284.0;1684.0 2 225.0966:[c][c][c][C]=[C]Oc1[c]c([c][c][c]1)O[C]C(=[C])[C];225.9716:c([c])([C]=C([C]=O)O[c])c([c]c([c])Cl)Cl;226.9766:[c]1[c]c([C]=C2C(c([c])c([c])O2)=O)c([c][c]1)Cl;227.9689:c([c])([C]=C([C]=O)O[c])c([c]c([c])Cl)Cl;243.9797:[c]1[c]c([c]c2c1C(C(=[C]c([c])c([c])Cl)O2)=O)[O] 360.031999668 CNP0142658 C19H14Cl2O3 225.0966:[C15H13O2]+;225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA CCHFWWWUCJSBDE 90.78544215797577 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 5 13 291 291_CNP0142658 0.6659025569203207
0.5345810779637902 InChI=1S/C18H17BrO3/c1-10-8-13(19)9-14(18(10)20)17(15-6-4-11(2)21-15)16-7-5-12(3)22-16/h4-9,17,20H,1-3H3 1500.0;1703.0;1703.0;1803.0 2 225.0966:[c]1[c]c([C])oc1[C]([c][c][c][c])c2[c][c]c([C])o2;225.9716:c1([C])[c]c([c]c([C][c]o)c1[O])Br;226.9766:c1([C])[c]c([c]c([C][c]o)c1[O])Br;227.9689:c1([C])[c]c([c]c([C][c]o)c1[O])Br 360.036106504 CNP0039913 C18H17BrO3 225.0966:[C15H13O2]+;225.9716:[C9H7BrO2]+;226.9766:[C9H7BrO2]+H+;227.9689:[C9H7BrO2+H]+H+ UHFFFAOYSA PUZZITXLWSNODI 87.9159706649161 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2 4 13 291 291_CNP0039913 0.6442404670692905
0.4752533193696356 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-12-6-7-13-17(8-12)24-18(19(13)22)9-14-15(20)4-3-5-16(14)21/h3-9H,1,10H2,2H3 2184.0;1762.0;2284.0;1684.0 2 225.9716:[c]([c])c(c([C]=C([C]=O)O[c])c([c])Cl)Cl;226.9766:[c]1[c][c]c(c([C]=C2C(c([c])c([c])O2)=O)[c]1)Cl;227.9689:[c]([c])c(c([C]=C([C]=O)O[c])c([c])Cl)Cl;243.9797:[c]([c])c([c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O)Cl 360.031999668 CNP0052128 C19H14Cl2O3 225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA DJIPYPAYGGIAGG 78.15906437102701 225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 4 13 291 291_CNP0052128 0.6082472676060535
0.1408689288330626 InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1 1701.0;1673.0;1708.0 2 92.0581:[c]1[c][c][c][c]c1[n];136.0762:[C]1[C][N+][C][C]N1[c][c][c][n];225.0966:[C]1[C][N+][C][C]N1c2[c]c([C](F)F)nc([c])[c]2 360.03177062809004 CNP0045876 C14H14BrF3N3+ 92.0581:[C6H3N+2H]+H+;136.0762:[C7H11N3-H]+;225.0966:[C11H12F2N3]+H+ UHFFFAOYSA NMODVQMGKQKWHA 23.166979014780168 92.0581_43.6;136.0762_208.9;225.0966_99.9 3 13 291 291_CNP0045876 0.35058903825392024
0.1307057402178678 InChI=1S/C17H12O7S/c1-25(19,20)24-11-3-4-12-14(8-11)23-16(17(12)18)7-10-2-5-13-15(6-10)22-9-21-13/h2-8H,9H2,1H3 1532.0;1224.0 2 91.0545:[c]1[c]c([c][c][c]1)[C];214.0382:[c]1[c]c([c]c2c1O[C]O2)[C]=C3C([c][c]O3)=O 360.030373724 CNP0181232 C17H12O7S 91.0545:[C7H4+2H]+H+;214.0382:[C12H6O4]+ UHFFFAOYSA OZSZSGUEVGRGOZ 21.495564464233745 91.0545_999.0;214.0382_66.3 2 13 291 291_CNP0181232 0.3465769898233602
0.0 InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3 2 360.031242752 CNP0139838 C18H16O2S3 UHFFFAOYSA VHSFAQBXEAXNTQ 0.0 0 13 291 291_CNP0139838 0.25248171917037354
0.0 InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3 2 360.031242752 CNP0269257 C18H16O2S3 UHFFFAOYSA HSNLEHYWSHFUHW 0.0 0 13 291 291_CNP0269257 0.24949333505845628
0.0 InChI=1S/C18H16O2S3/c19-15(17-3-1-11-21-17)9-7-13-5-6-14(23-13)8-10-16(20)18-4-2-12-22-18/h1-6,11-12H,7-10H2 2 360.031242752 CNP0289019 C18H16O2S3 UHFFFAOYSA DCONDLFUVWVUOB 0.0 0 13 291 291_CNP0289019 0.25001613196902556
1.0 InChI=1S/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21) 696.0;305.0;1529.0;1016.0;448.0;2077.0;1772.0;1016.0;1729.0;1113.0 2 91.0547:[c]1[c][c]c([C])[c][c]1;120.0432:[c]1[c][c][c]c([c]1)C(=[N])[O];123.0666:[C]1[C][c][c][C]([C])N1N=O;159.0604:[c]1[c][c][c]c([c]1)C(=N[C][C][N])[O];160.0623:[c]1[c][c]c2[C][C]N([C]c2[c]1)N=O;163.0354:[c]([c])c([c])C(=N[C][C][N]N=O)[O];164.0371:[C]1[C][c][c][C]([C]N=[C][O])N1N=O;164.0929:[c]1[c][c][c]c([c]1)C(=N[C][C][N])[O];165.0951:[c]([c])c1c([c])[C][C]N([C]1[C])N=O;172.0405:[c]1[c][c][c]c([c]1)[C]=N[C][C][N]N=O 295.132076784 CNP0039935 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C7H6NO]+;123.0666:[C6H7N2O]+;159.0604:[C9H9N2O-2H]+;160.0623:[C9H9N2O-H]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H8N3O2-2H]+;164.0929:[C9H9N2O+2H]+H+;165.0951:[C9H10N2O+2H]+H+;172.0405:[C9H7N3O-H]+ UHFFFAOYSA DHAFSUUVLRLSFO 154.450571138717 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;172.0405_46.2 10 23 292 292_CNP0039935 0.9908271648280303
0.9962156554224936 InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)11-20-9-8-14(12-20)16-18-19-17(22-16)15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2 305.0;1834.0;958.0;2239.0;1860.0;653.0;1860.0;1760.0;1572.0;1672.0;2576.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];120.0432:[c]([c][c])[c]-c1nn[c]o1;123.0666:[C][C][C]([C])c1nn[c]o1;159.0604:[c]([c][c])[c]-c1nnc([C]([C])[C])o1;160.0623:[C]1[C][C]([C][N]1)c2nnc(-[c][c])o2;162.0383:[c]1[c][c]oc1-c2nnc([C][C])o2;163.0354:[C]1[C][C]([C][N]1)c2nnc(-[c]o)o2;164.0371:[C]1[C][C]([C][N]1)c2nnc(-[c]o)o2;164.0929:[C]1[C][C]([C]N1[C][c])c2nn[c]o2;165.0951:[C]1[C][C]([C]N1[C][c])c2nn[c]o2;166.1221:[c]([c])[c][C]N1[C][C][C]([C]1)c([n])o 295.132076784 CNP0135591 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C6H3N2O]+H+;123.0666:[C6H7N2O]+;159.0604:[C9H8N2O-H]+;160.0623:[C8H8N3O-2H]+;162.0383:[C8H6N2O2]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA SVHDBJSTWWNHLC 153.86607695733545 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;166.1221_25.0 11 23 292 292_CNP0135591 0.9853666571960387
0.9948943234463214 InChI=1S/C17H17N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16-19-17(20-22-16)14-4-3-9-18-10-14/h3-10,12H,11H2,1-2H3 1672.0;1356.0;1784.0;1804.0;360.0;1572.0;1584.0;1584.0;1668.0;1768.0;2680.0;2574.0 2 91.0547:[c][c]c([c][c])[C][C];120.0432:[c]1[c][c]n[c]c1-[c]no;123.0666:[c]([c])[c]-c1nc([C])on1;159.0604:[c]1[c]c([c][c]c1O[C][c][n])[C][C];160.0623:[c]1[c][c]n[c]c1-c2nc([C])on2;162.0383:[c]([c])c([c][c])O[C]c1n[c]no1;163.0354:c([c])([c]n[c])-c1nc([C][O])on1;164.0371:c([c])([c]n[c])-c1nc([C][O])on1;164.0929:[c]1[c]c([c][c]c1O[C][c]o)[C][C];165.0951:[c]1[c]c([c][c]c1O[C][c]o)[C][C];170.0418:[c]1[c][c]n[c]c1-[c]n[c][C]O[c][c];172.0405:[c]1[c][c]n[c]c1-c(n[c][C]O[c])[n] 295.132076784 CNP0370922 C17H17N3O2 91.0547:[C7H8-H]+;120.0432:[C6H4N2O]+;123.0666:[C6H4N2O+2H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C8H6N3O]+;162.0383:[C8H6N2O2]+;163.0354:[C7H5N3O2]+;164.0371:[C7H5N3O2]+H+;164.0929:[C10H10O2+H]+H+;165.0951:[C10H10O2+2H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C9H6N3O]+ UHFFFAOYSA DPNUKEVDPQWWAU 153.6619964789518 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 12 23 292 292_CNP0370922 0.9958008554715856
0.9904822341772782 InChI=1S/C17H17N3O2/c1-20-14-9-19-10-16(14)22-15-7-11(4-5-13(15)17(20)21)12-3-2-6-18-8-12/h2-8,14,16,19H,9-10H2,1H3 2548.0;1889.0;1877.0;1101.0;2089.0;1729.0;1608.0;1508.0;1877.0;1877.0;1977.0;1890.0;1244.0 2 91.0547:[c]([c])[c]-c([c][c])[c];120.0432:[c]([c])c([c][c])C([N][C])=O;123.0666:[c]([c])[c]O[C]1[C][N][C][C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2;160.0623:[c]([c])[c]-c1[c][c]c(c([c]1)[O])[C]=O;162.0383:c1([c])[c]O[C]2[C][N][C][C]2[N]C1=O;163.0354:[c]1[c][c]n[c]c1-c2[c][c]c([c][c]2)[C];164.0371:[c]1[c][c]n[c]c1-c2[c][c]c([c][c]2)[C];164.0929:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];165.0951:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];166.1221:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];170.0418:[c]([c])c([c])-c1[c][c]c(c([c]1)[O])[C]=O;172.0405:[c]1[c][c][c]c2c1C(N([C])[C][C]O2)=O 295.132076784 CNP0016388 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C7H8NO]+H+;159.0604:[C10H10NO-H]+;160.0623:[C10H5O2+2H]+H+;162.0383:[C8H8N2O2-2H]+;163.0354:[C12H7N-2H]+;164.0371:[C12H7N-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C11H6O2]+;172.0405:[C10H8NO2-2H]+ UHFFFAOYSA ZGMZMPZLMMIVJG 152.98054677143307 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 13 23 292 292_CNP0016388 1.0
0.835062359448737 InChI=1S/C17H17N3O2/c1-22-13-7-5-12(6-8-13)11-19-17(21)20-16-4-2-3-15-14(16)9-10-18-15/h2-10,18H,11H2,1H3,(H2,19,20,21) 765.0;973.0;1173.0;713.0;613.0;865.0;865.0;1772.0;1784.0;2648.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];120.0432:[c]1[c]c([c][c]c1[O])[C][N];123.0666:[c]1[c]c([c][c]c1[O])[C][N];159.0604:[c]1[c][c]c(c2[c][c]nc12)[N][C][O];160.0623:[c]1[c][c]c(c2[c][c]nc12)[N][C][O];162.0383:[c]1[c]c([c][c]c1[O])[C]N=C([N])[O];164.0929:[c]1[c]c([c][c]c1O[C])[C]N=[C][N];165.0951:[c]1[c]c(c([c])n1)[c][N]C(=N[C])[O];170.0418:[c]1[c]c([c][c][c]1)[C]N=C([N][c][c])[O];172.0405:[c]1[c]c([c]n1)[c][N]C(=N[C][c][c])[O] 295.132076784 CNP0410520 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C7H6NO+2H]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H9N2O+2H]+H+;165.0951:[C8H8N3O+2H]+H+;170.0418:[C10H8N2O-2H]+;172.0405:[C9H8N3O-2H]+ UHFFFAOYSA IHDSNSLJZWMWHB 128.97585835330202 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0410520 0.9116954898433608
0.7888494111193698 InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21) 1508.0;1058.0;1158.0;348.0;1323.0;1529.0;753.0;1877.0;915.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];120.0432:[c]1[c][c][c]c([c]1)c([n])=O;123.0666:[C][C]N=C([c][c]n[C])[O];159.0604:[c]1[c][c]c2c([c]1)c(n([C])[c][c]2)=O;160.0623:[c]1[c][c]c(c([c]1)c=O)c([c])[C][O];162.0383:c1([c])[c]c(n([C])[c]c1C(=[N])[O])=O;164.0929:[c]1[c][c]n([c]1)[C][C]N=C([c][c])[O];165.0951:[C]([C]N=C([c][c]n[C])[O])n([c])[c];172.0405:[c]1[c][c]c(c([c]1)c=O)c([c])C(=[N])[O] 295.132076784 CNP0134249 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C7H4NO+H]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H8NO]+H+;160.0623:[C10H6O2+H]+H+;162.0383:[C8H6N2O2]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C8H11N3O]+;172.0405:[C10H6NO2]+ UHFFFAOYSA HRRPZCPXRVUNJP 121.83824208982723 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;172.0405_46.2 9 23 292 292_CNP0134249 0.8755841914665311
0.764494879391786 InChI=1S/C17H17N3O2/c1-22-15-6-2-5-14-7-9-20(17(14)15)12-16(21)19-11-13-4-3-8-18-10-13/h2-10H,11-12H2,1H3,(H,19,21) 2550.0;1529.0;1529.0;448.0;1529.0;1729.0;1226.0;1326.0;765.0;1173.0 2 91.0547:[c]([c][c])c([c][c])[c];120.0432:[c]1[c]c([c])c([c]O[C])n1;123.0666:[c]([c]n[c])[C]N=C([C])[O];159.0604:[c]1[c][c]c(c2c1[c][c]n2[C])O[C];160.0623:[c]([c][c])c1[c][c]n([C]C(=[N])[O])[c]1;162.0383:[c]1[c][c]c([c]O[C])n1[C]C(=[N])[O];164.0929:[c]1[c][c]n[c]c1[C]N=C([C][n])[O];165.0951:[c]1[c][c]n[c]c1[C]N=C([C][n])[O];170.0418:[c]1[c][c][c]c2c1[c][c]n2[C]C(=[N])[O];172.0405:[c]1[c][c]c(c2c1[c][c]n2[C][C][O])[O] 295.132076784 CNP0396135 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C6H7N2O]+;159.0604:[C10H10NO-H]+;160.0623:[C9H8N2O]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C10H8NO2-2H]+ UHFFFAOYSA CYQWMBIVSLSUST 118.07667075468592 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0396135 0.8692701163335421
0.7331651980980779 InChI=1S/C17H17N3O2/c18-17-19-14(9-12-1-5-15(21)6-2-12)11-20(17)10-13-3-7-16(22)8-4-13/h1-8,11,21-22H,9-10H2,(H2,18,19) 765.0;710.0;710.0;1058.0;1015.0;610.0;710.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];120.0432:[c]1[c]c([c][c]c1[O])[C][n];123.0666:[c]1[c]c([c][c]c1[O])[C][n];159.0604:[c]1[c]c([c][c]c1[O])[C]n[c][c][C];160.0623:[c]1[c]c([c][c]c1[O])[C]c([c][n])[n];164.0929:[c]1[c]c([c][c]c1[O])[C]nc(=[N])[n];165.0951:[c]1[c]c([c][c]c1[O])[C]nc(=[N])[n] 295.132076784 CNP0173175 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H7NO-H]+;123.0666:[C7H7NO+H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C9H9N2O-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA RMJPULKXRISLLW 113.23778358527872 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0173175 0.8406785384383139
0.72493157144925 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3 708.0;1731.0;1113.0;1013.0;405.0;2551.0;2286.0 2 120.0432:[C]([C][O])([C]([C][O])[O])[O];123.0666:c1(c([c]n[c]n1)[n])[N][C];159.0604:c1(c2c(n[c]n1)n([c]n2)[C])[N][C];160.0623:c1(c2c(n[c]n1)n([c]n2)[C])[N][C];164.0929:c1(c2c(n[c]n1)n[c]n2)N([C])[C];170.0418:[C]1([C][O])[C]([C]([C](n[c][c])O1)[O])[O];172.0405:[C]([C][O])O[C]([C]([C][O])[O])n[c][n] 295.128054024 CNP0275667 C12H17N5O4 120.0432:[C4H8O4]+;123.0666:[C5H4N4+2H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;164.0929:[C7H8N5+H]+H+;170.0418:[C7H9NO4-H]+;172.0405:[C6H9N2O4-H]+ UHFFFAOYSA WVGPGNPCZPYCLK 111.9660952468243 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0275667 0.8284661097594959
0.7148990142322926 InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3 1616.0;1847.0;1431.0;1781.0;1001.0;753.0;1847.0;1466.0 2 91.0547:c1([C])[c][c][c][c][c]1;123.0666:[C]([C])([C][c][c][c]O[C])[N];159.0604:[C]([C])([C]c1[c][c]c([c][c]1)O[C])[N];160.0623:[C]([C])([C]c1[c]c([c][c][c]1)[O])[N][N];162.0383:[c]1[c]c2c([c]c1[C]=N[N])O[C]O2;164.0929:[C]([C])[C]c1[c]c2c([c][c]1)O[C]O2;170.0418:[c]1[c]c([c][c]c1[N])C([c][c][c][O])=[N];172.0405:[C]([C])[C]c1[c]c2c([c]c1[C])O[C]O2 295.132076784 CNP0070298 C17H17N3O2 91.0547:[C7H4+2H]+H+;123.0666:[C7H10NO-H]+;159.0604:[C10H11NO-2H]+;160.0623:[C9H9N2O-H]+;162.0383:[C8H5N2O2]+H+;164.0929:[C10H10O2+H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C11H10O2-2H]+ UHFFFAOYSA AQTITSBNGSVQNZ 110.41656105468336 91.0547_555.7;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 8 23 292 292_CNP0070298 0.855477581361812
0.6906761771835838 InChI=1S/C12H17N5O4/c1-5-15-10(13-2)7-11(16-5)17(4-14-7)12-9(20)8(19)6(3-18)21-12/h4,6,8-9,12,18-20H,3H2,1-2H3,(H,13,15,16) 708.0;1631.0;1113.0;1013.0;405.0;1213.0 2 120.0432:[C]([C][O])([C]([C][O])[O])[O];123.0666:c(c1[c]n[c]n1)([N][C])[n];159.0604:c1([C])nc(c2c(n1)n([c]n2)[C])[N];160.0623:c1([C])nc(c2c(n1)n([c]n2)[C])[N];164.0929:c1([C])nc(c2c(n1)n[c]n2)[N][C];172.0405:c1([C])n[c]c2c(n1)n([c]n2)[C][C][O] 295.128054024 CNP0112738 C12H17N5O4 120.0432:[C4H8O4]+;123.0666:[C5H5N4+H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;164.0929:[C7H8N5+H]+H+;172.0405:[C8H6N4O-2H]+ UHFFFAOYSA RXIOUKMMKDIKEO 106.6753300379102 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;172.0405_46.2 6 23 292 292_CNP0112738 0.8097760330605623
0.6850622643408458 InChI=1S/C14H20N2O5/c1-9(13(17)18)16-14(19)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1 1729.0;1529.0;405.0;305.0;1572.0 2 120.0432:[c][c]c([C][C]N=[C][O])[c];123.0666:[c][c]c([C][C]N=[C][O])[c];164.0929:[c]1[c]c([C][C])[c]c(c1O[C])O[C];165.0951:[c]1[c]c([C][C])[c]c(c1O[C])O[C];166.1221:[c][c]c([C][C]N=C([N][C][C])[O])[c] 295.12994528791006 CNP0068523 C14H19N2O5- 120.0432:[C7H8NO-2H]+;123.0666:[C7H8NO]+H+;164.0929:[C10H13O2-H]+;165.0951:[C10H13O2]+;166.1221:[C9H13N2O]+H+ UHFFFAOYSA PQRYNRHHMUBGBD 105.80825799302636 120.0432_35.0;123.0666_25.6;164.0929_874.1;165.0951_62.4;166.1221_25.0 5 23 292 292_CNP0068523 0.8318498684183087
0.6511760021770411 InChI=1S/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2 2184.0;2035.0;1406.0;1834.0;1834.0;1630.0;1439.0;1439.0;1539.0;1713.0 2 91.0547:[c]([c][c][c][c][C])[c];120.0432:[c]1[C][C]([C]=O)[N][C]c1[n];123.0666:[C](=[C])[C][N]C([C][N][C])=O;159.0604:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;160.0623:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;162.0383:[c]1[C][C]2C([N][C]C(N2[C][c]1)=O)=O;164.0929:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;165.0951:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;166.1221:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;170.0418:[c]([c])c1[c]c([C][N][C]=O)nc1[c][c] 295.132076784 CNP0372030 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H8N2O-H]+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H7N2O2-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA QIAGLIVGBSDCNC 100.57450544807044 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 10 23 292 292_CNP0372030 0.8250795244935142
0.6511760021770411 InChI=1S/C17H17N3O2/c21-16-9-19(10-5-6-10)17(22)15-7-12-11-3-1-2-4-13(11)18-14(12)8-20(15)16/h1-4,10,15,18H,5-9H2 2184.0;2035.0;1406.0;1834.0;1834.0;1630.0;1439.0;1439.0;1539.0;1713.0 2 91.0547:[c]([c][c][c][c][C])[c];120.0432:[c]1[C][C]([C]=O)[N][C]c1[n];123.0666:[C]1[C][C]1[N]C([C][N][C])=O;159.0604:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;160.0623:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;162.0383:[c]1[C][C]2C([N][C]C(N2[C][c]1)=O)=O;164.0929:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;165.0951:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;166.1221:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;170.0418:[c]([c])c1[c]c([C][N][C]=O)nc1[c][c] 295.132076784 CNP0423379 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H8N2O-H]+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H7N2O2-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA MIKQIFVCCVADFO 100.57450544807044 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 10 23 292 292_CNP0423379 0.8211419584611821
0.6409287304810652 InChI=1S/C17H17N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15H,8H2,1-3H3 1573.0;1933.0;1832.0;1832.0;1226.0;1226.0;1326.0;1932.0 2 91.0547:[C]12[C][c][c][C]1[C]2[C];120.0432:[c]1[c]c([c][c]c1N=O)-[c];159.0604:[c]1[c]c([c][c]c1N=O)-[c]n[c][C];160.0623:[c]1[c]c([c][c]c1N=O)-[c]n[c][C];162.0383:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];163.0354:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];164.0371:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];172.0405:[c]1[c]c([c][c]c1N=O)-c(n[c][C])[n] 295.132076784 CNP0412681 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C7H4NO+H]+H+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C7H4N3O2]+;163.0354:[C7H4N3O2]+H+;164.0371:[C7H4N3O2+H]+H+;172.0405:[C9H7N3O-H]+ UHFFFAOYSA QCAZKFOEFWNOMV 98.99180848201334 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;172.0405_46.2 8 23 292 292_CNP0412681 0.7887515219926007
0.6196467090287415 InChI=1S/C17H17N3O2/c1-22-11-10-20-9-7-14-15(5-2-6-16(14)20)19-17(21)13-4-3-8-18-12-13/h2-9,12H,10-11H2,1H3,(H,19,21) 1730.0;405.0;405.0;653.0;753.0;1937.0;2037.0;896.0 2 91.0547:[c]1[c][c][c]c([c])[c]1;120.0432:[c]1[c][c]n[c]c1C(=[N])[O];123.0666:[c]1[c][c]n[c]c1C(=[N])[O];159.0604:[c]1[c][c]c2c([c][c]n2)c1N=[C][O];160.0623:[c]1[c][c]c2c([c][c]n2)c1N=[C][O];164.0929:[c]1[c]c(c([c])[N])[c]n1[C][C]O[C];165.0951:[c]1[c]c(c([c])[N])[c]n1[C][C]O[C];170.0418:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][O] 295.132076784 CNP0399296 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H5N2O-H]+;123.0666:[C6H5N2O+H]+H+;159.0604:[C9H6N2O]+H+;160.0623:[C9H6N2O+H]+H+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;170.0418:[C10H8N2O-2H]+ UHFFFAOYSA ZXDRUSGHHHKJIU 95.70478811371552 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;170.0418_68.7 8 23 292 292_CNP0399296 0.7807063041855442
0.6109808976117376 InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3 2141.0;1553.0;1353.0;1672.0;1572.0;1439.0;1439.0;1539.0;1101.0 2 91.0547:[c][c][c][c][c][C][C];120.0432:c1([C])c(c([C])on1)[C][N];123.0666:c1([C])c(c([C])on1)[C][N];159.0604:[C]1[C]c2c([c])[c]nc2[C]N1[C]=O;160.0623:[C]1[C]c2c([c])[c]nc2[C]N1[C]=O;164.0929:[C]([C])N([C])[C]c1c([C])noc1[C];165.0951:[C]([C])N([C])[C]c1c([C])noc1[C];166.1221:[C]([C])N([C])[C]c1c([C])noc1[C];170.0418:[c]1[c][c]c2[c]c([C][N][C]=O)nc2[c]1 295.132076784 CNP0401158 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H6N2O]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA GRGYNUNVZJHVHZ 94.36634859097884 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 9 23 292 292_CNP0401158 0.7827767172080485
0.6099754735176106 InChI=1S/C17H17N3O2/c1-20-11-12(14-5-3-4-6-15(14)20)9-16(21)19-13-7-8-17(22-2)18-10-13/h3-8,10-11H,9H2,1-2H3,(H,19,21) 1773.0;708.0;613.0;918.0;1584.0;1584.0;1729.0;810.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;120.0432:[c]1[c]c([c]n[c]1)N=[C][O];123.0666:[c]1[c]c([c]nc1O[C])[N];159.0604:[c]1[c][c]c2c([C][C][O])[c]nc2[c]1;160.0623:[c]1[c]c([c]nc1O[C])N=[C][C][c];162.0383:[c]1[c]c([c]nc1[O])N=C([C][c])[O];164.0929:[c]([c])c1[c]c([C]C(=[N])[O])[c]n1[C];170.0418:[c]1[c][c]c2c([C]C(=[N])[O])[c]nc2[c]1 295.132076784 CNP0399390 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C6H6N2O]+H+;159.0604:[C10H8NO]+H+;160.0623:[C9H7N2O]+H+;162.0383:[C8H6N2O2]+;164.0929:[C9H9N2O+2H]+H+;170.0418:[C10H8N2O-2H]+ UHFFFAOYSA WNZHVHLKGUZSQA 94.21106026540431 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;170.0418_68.7 8 23 292 292_CNP0399390 0.785745071402872
0.6059331240598059 InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2 753.0;708.0;1156.0;808.0;1604.0;1268.0;1156.0 2 91.0547:[C]([C][O])([C][O])[N];120.0432:[C]([C][O])([C]([C][O])[O])[O];159.0604:[C]1([C][N][C][C]1[O])O[C]([C][O])[O];160.0623:[C]1([C][O])[C]([C]([C][N]1)O[C][O])[O];164.0929:[C]([C][O])[N][C][C]O[C]([C][O])[O];170.0418:[C]1([C])[C]([C]([C][N]1)O[C]([C][O])[O])[O];172.0405:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 295.126716632 CNP0241448 C11H21NO8 91.0547:[C3H7NO2+H]+H+;120.0432:[C4H8O4]+;159.0604:[C6H10NO4-H]+;160.0623:[C6H11NO4-H]+;164.0929:[C6H11NO4+2H]+H+;170.0418:[C7H10NO4-2H]+;172.0405:[C7H9O5-H]+ UHFFFAOYSA KCSBPSPWZAGWAF 93.5867170829041 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0241448 0.7541763369714156
0.6050199559866934 InChI=1S/C12H17N5O4/c1-2-3-14-12(19)16-8-7-4-20-11(21-7)9(10(8)18)17-6-13-5-15-17/h2,5-11,18H,1,3-4H2,(H2,14,16,19) 1056.0;1309.0;1309.0;1256.0;1156.0;1118.0;1101.0 2 123.0666:[C](=[C])[C]N=C([N][C][C])[O];159.0604:[C]1([C]O[C]O1)[C]([C][O])[N][C][O];160.0623:[C]1([C]O[C]O1)[C]([C][O])[N][C][O];163.0354:[C]1[C]O[C]([C]([C])n2[c]n[c]n2)O1;164.0371:[C]1[C]O[C]([C]([C])n2[c]n[c]n2)O1;170.0418:[C]12[C]O[C]([C][C]([C]1[N][C][O])[O])O2;172.0405:[C]1([C]O[C]O1)[C]([C][O])[N]C(=[N])[O] 295.128054024 CNP0006304 C12H17N5O4 123.0666:[C6H7N2O]+;159.0604:[C6H9NO4]+;160.0623:[C6H9NO4]+H+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+;170.0418:[C7H10NO4-2H]+;172.0405:[C6H9N2O4-H]+ UHFFFAOYSA FBXGOPXVEYMCKC 93.44567775246622 123.0666_25.6;159.0604_48.7;160.0623_26.2;163.0354_999.0;164.0371_53.7;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0006304 0.7607554826927964
0.5949893547440978 InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21) 2550.0;405.0;405.0;448.0;1672.0;1226.0;1326.0 2 91.0547:[c]([c][c])[c][c][c][c];120.0432:[c]1[c][c]n[c]c1C(=[N])[O];123.0666:[c]1[c][c]n[c]c1C(=[N])[O];159.0604:[c]1[c][c]c(c2[c][c]n([C])c12)O[C];160.0623:[c]([c])c1[c][c][c]n1[C][C]N=[C][O];164.0929:[c]1[c][c]n[c]c1C(=N[C][C][n])[O];165.0951:[c]1[c][c]n[c]c1C(=N[C][C][n])[O] 295.132076784 CNP0399359 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C6H5N2O-H]+;123.0666:[C6H5N2O+H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C9H9N2O-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA PLROBQPKTNYLIQ 91.8964456616826 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0399359 0.7771122198827781
0.5945109783363265 InChI=1S/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21) 2548.0;1530.0;2045.0;1729.0;1629.0;1944.0;1944.0;2044.0;1529.0;1529.0 2 91.0547:[c]([c][c][c][c][c])[c];120.0432:[c]1[c]c([C]=O)n[c]c1[n];123.0666:[C]([C][C])[C][C][N]C([c])=O;159.0604:c1([c])c2[c]c([C]=O)n[c]c2n[c]1;160.0623:c12[c]c(C([N])=O)n[c]c1n[c][c]2;164.0929:[C]([C][C])[C][C][N]C(c([c])n[c])=O;165.0951:[C]([C][C])[C][C][N]C(c([c])n[c])=O;166.1221:[C]([C][C])[C][C][N]C(c([c])n[c])=O;170.0418:[c]([c])c1[c]c2[c]c([C]=O)n[c]c2n1;172.0405:c1([c])c2[c]c(C([N])=O)n[c]c2n[c]1 295.132076784 CNP0238963 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C7H10NO-H]+;159.0604:[C9H4N2O+2H]+H+;160.0623:[C8H4N3O+H]+H+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H5N2O]+H+;172.0405:[C9H5N3O]+H+ UHFFFAOYSA WVLOJRNHIMXTMJ 91.82256015228305 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0238963 0.7704169915369382
0.5729059599937651 InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)16-18-19-17(22-16)14-8-9-20(11-14)12-15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2 1456.0;1152.0;653.0;696.0;796.0;1572.0;1672.0;2576.0 2 91.0547:[c]1[c][c][c]c([c]1)-[c];120.0432:[c]1[c][c][c]c([c]1)-c([n])o;123.0666:[c]1[c][c]oc1[C][N][C][C];159.0604:[c]1[c][c][c]c([c]1)-c2nnc([C])o2;160.0623:[c]1[c][c][c]c([c]1)-c2nnc([C])o2;164.0929:[C]1[C][C]([C]N1[C])c2nnc(-[c])o2;165.0951:[C]1[C][C]([C]N1[C])c2nnc(-[c])o2;166.1221:[C]1[C][C]([C]N1[C]c([c])o[c])[c][n] 295.132076784 CNP0013955 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H5NO]+H+;123.0666:[C7H9NO]+;159.0604:[C9H6N2O]+H+;160.0623:[C9H6N2O+H]+H+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA JKEAVUUMSQZDCA 88.48565272981199 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0013955 0.7478614479767535
0.5482270038790414 InChI=1S/C12H17N5O4/c18-2-1-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(20)8(4-19)21-9/h5-9,18-20H,1-4H2,(H,13,14,15) 710.0;1774.0;765.0;665.0;1013.0;1773.0;1673.0 2 120.0432:[c]1c2c(n[c]n1)n[c]n2;123.0666:c1(c([c]n[c]n1)[n])[N][C];159.0604:[C][C][N]c1c2c(n[c]n1)n[c]n2;160.0623:[C][C][N]c1c2c(n[c]n1)n[c]n2;162.0383:c1(c2c(n[c]n1)n([c]n2)[C][O])[N];163.0354:[C]1([C][C](n2[c]n[c]c2[n])O[C]1)[O];164.0371:[C]1([C][C](n2[c]n[c]c2[n])O[C]1)[O] 295.128054024 CNP0343586 C12H17N5O4 120.0432:[C5H2N4+H]+H+;123.0666:[C5H4N4+2H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;162.0383:[C6H4N5O]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+ UHFFFAOYSA KIAMDXBTZWMIAM 84.67397386278557 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7 7 23 292 292_CNP0343586 0.7305854660796942
0.5474776166356671 InChI=1S/C17H17N3O2/c21-17-15-8-13(22-16-6-2-1-5-14(16)19-17)11-20(15)10-12-4-3-7-18-9-12/h1-7,9,13,15H,8,10-11H2,(H,19,21) 708.0;1213.0;1058.0;1604.0;1729.0;1504.0;1604.0;2089.0 2 120.0432:[c]1[c][c]c([c][c]1)N=[C][O];123.0666:[C]1[C][C](C(=[N])[O])N([C])[C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;160.0623:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];162.0383:[C]12[C][C](C(=Nc([c])[c]O1)[O])[N][C]2;164.0929:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];165.0951:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];166.1221:[c]([c])[c][C]N1[C][C][C][C]1C(=[N])[O] 295.132076784 CNP0131548 C17H17N3O2 120.0432:[C7H5NO]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H10NO-H]+;160.0623:[C9H10N2O-2H]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA SLQSJKILDXMJES 84.55823057504234 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0131548 0.7447519834127694
0.5474711838999032 InChI=1S/C17H17N3O2/c21-17-15-9-13(22-16-7-2-1-6-14(16)19-17)11-20(15)10-12-5-3-4-8-18-12/h1-8,13,15H,9-11H2,(H,19,21) 708.0;1213.0;1058.0;1604.0;1729.0;1504.0;1604.0;2090.0 2 120.0432:[c]1[c][c]c([c][c]1)N=[C][O];123.0666:[C]1[C][C](C(=[N])[O])N([C])[C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;160.0623:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;162.0383:[C]12[C][C](C(=Nc([c])[c]O1)[O])[N][C]2;164.0929:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;165.0951:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;166.1221:[c]([c])[c][C]N1[C][C][C][C]1C(=[N])[O] 295.132076784 CNP0007272 C17H17N3O2 120.0432:[C7H5NO]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H10NO-H]+;160.0623:[C9H10N2O-2H]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA PLPWJMJNQGPVLN 84.55723703532963 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0007272 0.7461095642587585
0.5457870900643722 InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) 1773.0;665.0;1573.0;1573.0;1584.0;2648.0;1672.0;1772.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;120.0432:[c]1[c]c([c]n[c]1)C(=[N])[O];123.0666:[c][c]c([c][n])C(=N[C])[O];159.0604:[c]1[c][c]c([c][C][C]N=[C][O])[c][c]1;160.0623:[c]1[c]c([c]n[c]1)C(=N[C][C][c])[O];162.0383:[C]([C][c])N=C([c][c]nc([c])[O])[O];164.0929:[C]([C]c1c([C])n[c]c1[c])N=[C][O];165.0951:[C]([C]c1c([C])n[c]c1[c])N=[C][O] 295.132076784 CNP0252151 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C6H6N2O]+H+;159.0604:[C10H9NO]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+ UHFFFAOYSA SJWYPBBKAVINBY 84.29712778058067 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4 8 23 292 292_CNP0252151 0.7480456725127917
0.540683713106158 InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2 753.0;708.0;1604.0;808.0;1604.0;1268.0 2 91.0547:[C]([C][N])([C][O])[O];120.0432:[C]([C][O])([C]([C][O])[O])[O];159.0604:[C]([C]O[C]([C]([C][O])[O])[O])[N][C];160.0623:[C]1([C]O[C][O])[C]([C]([C][N]1)[O])[O];164.0929:[C]([C]O[C]([C]([C][O])[O])[O])[N][C];170.0418:[C]1([C]O[C]([C][O])[O])[C]([C][C][N]1)[O] 295.126716632 CNP0157452 C11H21NO8 91.0547:[C3H7NO2+H]+H+;120.0432:[C4H8O4]+;159.0604:[C6H11NO4-2H]+;160.0623:[C6H11NO4-H]+;164.0929:[C6H11NO4+2H]+H+;170.0418:[C7H10NO4-2H]+ UHFFFAOYSA OILUEZIOYKUCCP 83.50890829464832 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7 6 23 292 292_CNP0157452 0.7176881986585614
0.5046324707761093 InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15) 708.0;1056.0;961.0;1213.0;796.0 2 120.0432:[C]([C]C([C][O])([O])[O])[O];159.0604:C([C])(=N[C][C]([C][C]([O])[O])[O])[O];160.0623:[C]1([C]C([C][O])([O])O[C][C]1[N])[O];164.0929:[C]([C])([C][C][C]([C]([C][O])[O])[O])[O];170.0418:C([C])(=N[C]1[C]([C][C]([O])O[C]1)[O])[O] 295.126716632 CNP0293467 C11H21NO8 120.0432:[C4H8O4]+;159.0604:[C6H9NO4]+;160.0623:[C6H10NO4]+;164.0929:[C7H13O4+2H]+H+;170.0418:[C7H9NO4-H]+ UHFFFAOYSA SCTQKFZGKNWDGS 77.940773326512 120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7 5 23 292 292_CNP0293467 0.6981714268998287
0.488443468720187 InChI=1S/C17H17N3O2/c1-21-15-8-7-12(9-16(15)22-2)10-18-17-13-5-3-4-6-14(13)19-11-20-17/h3-9,11H,10H2,1-2H3,(H,18,19,20) 1423.0;1977.0;1837.0;1113.0;1013.0;1877.0;1977.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];120.0432:c([c])([c][c]O[C])[C]N=[c];123.0666:[c][c]c([c][c]O[C])[C][N];159.0604:[c]1[c]c([c]c([c]1)O[C])[C]N=c[n];160.0623:[c]1[c]c([c]c([c]1)O[C])[C]N=c[n];164.0929:c([c])([c][c]O[C])[C]N=cn[c][n];165.0951:c([c])([c][c]O[C])[C]N=cn[c][n] 295.132076784 CNP0407839 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C7H7NO-H]+;123.0666:[C7H8NO]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA ADZMICFBZXHAEZ 75.44037271280894 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0407839 0.7141261959292514
0.4787479776664506 InChI=1S/C17H17N3O2/c1-9(2)6-12-13-8-18-20(3)17(13)19-15-11-5-4-10(21)7-14(11)22-16(12)15/h4-5,7-9,21H,6H2,1-3H3 2649.0;2376.0;1673.0;2448.0;2448.0;2580.0;1572.0;1573.0 2 120.0432:[c]([c])c1c([c])o[c]c1[n];159.0604:[c]1[c]c([c][c]c1[c]n[c]n[C])[O];160.0623:[c]1[c]c([c]c2c1[c]c([c][C])o2)[O];164.0929:[C]([C])([C])[C][c][c]o[c][c]c([c])[O];165.0951:[C]([C])([C])[C][c][c]o[c][c]c([c])[O];166.1221:[C]([C])([C])[C]c([c][c]nn[C])[c]o;170.0418:c12[c]nn([C])c1nc3[c][c]oc3[c]2;172.0405:[c]1[c]c([c]c2c1c(c([c][C])o2)[n])[O] 295.132076784 CNP0408101 C17H17N3O2 120.0432:[C7H3NO+2H]+H+;159.0604:[C9H7N2O]+;160.0623:[C10H6O2+H]+H+;164.0929:[C10H12O2]+;165.0951:[C10H12O2]+H+;166.1221:[C9H13N2O]+H+;170.0418:[C9H4N3O]+;172.0405:[C10H6NO2]+ UHFFFAOYSA RONQYDURHAOVNK 73.94289858208904 120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 8 23 292 292_CNP0408101 0.711748602584706
1.0 InChI=1S/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2 796.0;1920.0;753.0;653.0;2141.0;653.0;2142.0;1592.0;1977.0;2141.0;1877.0;696.0 2 55.0543:[C][C][C][C];77.0176:[c]1[c]c([c])n[c]1;83.0855:[C]1[C][C][C][C][C]1;91.0535:[c][c][c][c][c][C][C];95.0852:[C]1[C][C][C][C]([C]1)[c];100.1119:[C]([C])[C]([C][C])[N][C];105.0335:[C]([C]c1[c][c]n[c]1)[N];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]([C]c1[c][c]n[c]1)[N];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0188829 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H2N]+H+;83.0855:[C6H10]+H+;91.0535:[C7H7]+;95.0852:[C7H10]+H+;100.1119:[C6H11N+2H]+H+;105.0335:[C6H6N2-H]+;105.0699:[C8H8]+H+;107.0495:[C6H6N2]+H+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H10N2]+H+ UHFFFAOYSA OTFRJPUPCOSKKS 111.10489496213538 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;100.1119_999.0;105.0335_76.1;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 12 29 804 804_CNP0188829 1.0
0.8904388786005609 InChI=1S/C16H20N2/c1-14(2)7-6-12-18-11-4-3-9-16(18)15-8-5-10-17-13-15/h5,8,10,13,16H,1,3-4,9,11-12H2,2H3 753.0;448.0;2077.0;1934.0;1101.0;1834.0;896.0;958.0;2034.0;1058.0 2 55.0543:[C]([C][C])[C];77.0176:[c]1[c][c]n[c][c]1;83.0855:[C]([C][C][C][c])[C];95.0852:[C]([C][C][C][c][c])[C];100.1119:[C]1[C][C][C]N([C]1)[C];105.0335:[c]1[c][c]n[c]c1[C][N];105.0699:[C]([C][C][C][c][c][c])[C];107.0495:[c]1[c][c]n[c]c1[C][N];142.0677:C(#C[C][N][C][c][c][c])C(=[C])[C];159.0943:[C]#C[C][N][C]([C])c1[c][c][c]n[c]1 240.16264864 CNP0108912 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H4N-H]+;83.0855:[C6H9+H]+H+;95.0852:[C7H10]+H+;100.1119:[C6H11N+2H]+H+;105.0335:[C6H5N2]+;105.0699:[C8H11-2H]+;107.0495:[C6H5N2+H]+H+;142.0677:[C10H10N-2H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA HVZXGBBEWLRPAM 98.93211807711694 55.0543_57.6;77.0176_73.0;83.0855_245.9;95.0852_43.8;100.1119_999.0;105.0335_76.1;105.0699_42.3;107.0495_40.7;142.0677_84.5;159.0943_115.3 10 29 804 804_CNP0108912 0.9354505931482684
0.8659968005243511 InChI=1S/C16H20N2/c1-11-10-18(3)12(2)8-14(11)15-9-17-16-7-5-4-6-13(15)16/h4-7,9,12,17H,8,10H2,1-3H3 1101.0;1572.0;960.0;1101.0;1773.0;958.0;1834.0;1060.0;2034.0;448.0 2 55.0543:C([C])([C])=[C];77.0176:c1([c])[c][c]n[c]1;83.0855:[C]([C])=[C][C][C][C];91.0535:[c]1[c][c]c([c])[c][c]1;95.0852:C([C])([C])=[C][C][C][C];100.1119:[C]([C])[C]N([C])[C][C];105.0699:C([C])([C])=C([C][C][C])[c];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([c]nc2[c]1)[C][C];159.0943:C([C])([C])=C([C][C][C])c1[c]n[c][c]1 240.16264864 CNP0361448 C16H20N2 55.0543:[C4H5+H]+H+;77.0176:[C5H3N]+;83.0855:[C6H9+H]+H+;91.0535:[C7H4+2H]+H+;95.0852:[C7H11]+;100.1119:[C6H12N+H]+H+;105.0699:[C8H11-2H]+;115.0384:[C8H6N-H]+;142.0677:[C10H8N]+;159.0943:[C11H13N]+ UHFFFAOYSA ZXLLVEXGVISQRV 96.21648355980334 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;100.1119_999.0;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 10 29 804 804_CNP0361448 0.9130248102233294
0.7837393591946349 InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,15,17H,1,8-10H2,2-3H3 348.0;1920.0;753.0;2141.0;1058.0;1508.0;2141.0;1773.0;696.0 2 55.0543:C(=[C])([C])[C];77.0176:[c]1[c]c([c])n[c]1;91.0535:[c][c][c][c][c][C][C];100.1119:[C]([C])[C][C]N([C])[C];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]1[C][c]c([C]N1[C])[n];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0239786 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H2N]+H+;91.0535:[C7H7]+;100.1119:[C6H11N+2H]+H+;105.0699:[C8H8]+H+;107.0495:[C6H9N2-2H]+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA OYJOWYUOPVYDMC 87.07727918101119 55.0543_57.6;77.0176_73.0;91.0535_84.5;100.1119_999.0;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0239786 0.8650902412696648
0.7185601083570936 InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3 753.0;2184.0;1613.0;1306.0;1877.0;1406.0;1592.0;2020.0;696.0 2 55.0543:[C]([C])([C])[C];77.0176:[c]1[c]nc([c])[c]1;83.0855:[C]([C])([C][C][C])[C];95.0852:[C]([C])([C][C][C][C])[C];100.1119:[C]([C])[C]([C])N([C])[C];105.0699:[c]([c][c])[c][C][C][C][C];115.0384:[c]1[c][c]c2c([c][c]n2)[c]1;142.0677:[c]([c])c1c(c([C][C])[c]n1)[c][c];159.0943:c12[C][C]([C][c]c1c([c])n[c]2)[N][C] 240.16264864 CNP0287414 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H3N]+;83.0855:[C6H10]+H+;95.0852:[C7H12-H]+;100.1119:[C6H11N+2H]+H+;105.0699:[C8H10-H]+;115.0384:[C8H5N]+;142.0677:[C10H8N]+;159.0943:[C10H10N2]+H+ UHFFFAOYSA VLMZMRDOMOGGFA 79.8355453629955 55.0543_57.6;77.0176_73.0;83.0855_245.9;95.0852_43.8;100.1119_999.0;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0287414 0.8365954102760971
0.6090673291646911 InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3 348.0;2184.0;1001.0;1201.0;2284.0;1101.0;1001.0;2184.0;696.0 2 55.0543:C([C])([C])=[C];77.0176:[c]1[c]nc([c])[c]1;83.0855:C([C])([C])=[C][C][C];91.0535:C([C])([C])=[C][C][c][c];95.0852:C([C])([C])=[C][C][C][C];105.0699:C([C])([C])=[C][C]c([c])[c];115.0384:[c]1[c][c]c2c([c][c]n2)[c]1;142.0677:[c]1[c][c]c2c(c([C][C])[c]n2)[c]1;159.0943:[c]1[c][c]c2c(c([C][C][N])[c]n2)[c]1 240.16264864 CNP0256541 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H3N]+;83.0855:[C6H8+2H]+H+;91.0535:[C7H8-H]+;95.0852:[C7H10]+H+;105.0699:[C8H9]+;115.0384:[C8H5N]+;142.0677:[C10H7N]+H+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA NGJMPUDCQIYVMS 67.67036163171133 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0256541 0.7595241353401193
0.5488226594066552 InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 348.0;1920.0;753.0;2141.0;1058.0;2141.0;1773.0;696.0 2 55.0543:C([C])([C])=[C];77.0176:[c]1[c]c([c])n[c]1;91.0535:[c][c][c][c][c][C][C];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]1[C][c]c([C]N1[C])[n];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0240127 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H2N]+H+;91.0535:[C7H7]+;105.0699:[C8H8]+H+;107.0495:[C6H9N2-2H]+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA RCNFEGDNDAQFRX 60.97688392621623 55.0543_57.6;77.0176_73.0;91.0535_84.5;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 8 29 804 804_CNP0240127 0.7222248138794597
0.5339195186675614 InChI=1S/C16H20N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,1-2,7-8,17-18H2 796.0;1772.0;1672.0;1629.0;753.0;1324.0;1572.0;753.0 2 55.0543:[C]([C][C])[C];77.0176:[c]([c])c([c][c])[N];83.0855:[C]([C][C][c][c])[C];91.0535:[c]1[c][c]c([C])[c][c]1;95.0852:[C]([C][C][c][c][c])[C];105.0699:[c]1[c][c]c([C][C])[c][c]1;142.0677:[C]([C][C][c])[C]c1[c][c][c][c][c]1;159.0943:[C]([C][C][c])[C]c1[c][c][c][c]c1[N] 240.16264864 CNP0051418 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H5N-2H]+;83.0855:[C6H9+H]+H+;91.0535:[C7H5+H]+H+;95.0852:[C7H10]+H+;105.0699:[C8H7+H]+H+;142.0677:[C11H11-H]+;159.0943:[C11H14N-H]+ UHFFFAOYSA AZQSFIFVCNMUME 59.32107203979328 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;142.0677_84.5;159.0943_115.3 8 29 804 804_CNP0051418 0.7135514654031199
0.5179095151046387 InChI=1S/C15H25Cl/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14H,3,5-9H2,1-2,4H3 696.0;1144.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0 2 55.0543:[C]([C])[C]=[C];77.0176:[C]([C])[C]Cl;83.0855:[C][C][C][C]([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0852:[C]([C][C][C][C])[C]=[C];105.0699:[C]1[C][C][C]([C])[C]C1=[C];115.0384:[C]([C])C(=[C])[C][C]Cl;159.0943:[C]([C][C]([C]([C])[C])[C]Cl)[C][C] 240.16447848 CNP0331541 C15H25Cl 55.0543:[C4H6]+H+;77.0176:[C3H4Cl+H]+H+;83.0855:[C6H12-H]+;91.0535:[C7H9-2H]+;95.0852:[C7H11]+;105.0699:[C8H11-2H]+;115.0384:[C6H8Cl]+;159.0943:[C9H16Cl]+ UHFFFAOYSA UMQKTOOBIFCOKR 57.54228227559135 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;115.0384_30.7;159.0943_115.3 8 29 804 804_CNP0331541 0.7134912249993168
0.3804737146956239 InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3 1629.0;1729.0;1224.0;2648.0;1729.0 2 91.0535:[c]1[c]c([c][c][c]1)-[c];105.0699:[c][c]c([c][c])-c([c])[c];115.0384:[c]1[c]c([c][c]c1[N][C])-[c];142.0677:[c]1[c]c([c][c]c1[N][C])-c([c])[c];159.0943:[c]1[c]c([c][c]c1N([C])[C])-c([c])[c] 240.16264864 CNP0101259 C16H20N2 91.0535:[C7H4+2H]+H+;105.0699:[C8H6+2H]+H+;115.0384:[C8H7N-2H]+;142.0677:[C10H9N-H]+;159.0943:[C11H12N]+H+ UHFFFAOYSA YRNWIFYIFSBPAU 42.27249210711077 91.0535_84.5;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 5 29 804 804_CNP0101259 0.6205820579302196
0.3306846696997932 InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3 1324.0;1729.0;305.0;1572.0;1729.0 2 55.0543:[c]([c])[c][C];77.0176:[c]([c][c])[c][c][N];91.0535:[c]1[c][c]c([C])[c][c]1;107.0495:[c]([c])[c][c][N][C][C][N];159.0943:[c]1[c][c][c]c([c]1)[N][C][C][N][c][c] 240.16264864 CNP0152923 C16H20N2 55.0543:[C4H5+H]+H+;77.0176:[C5H5N-2H]+;91.0535:[C7H7]+;107.0495:[C6H9N2-2H]+;159.0943:[C10H11N2]+ UHFFFAOYSA ZQMPWXFHAUDENN 36.74068549258396 55.0543_57.6;77.0176_73.0;91.0535_84.5;107.0495_40.7;159.0943_115.3 5 29 804 804_CNP0152923 0.5949460530051776
0.1109933488630036 InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 1729.0;305.0 2 55.0543:[c]([c])[c][C];91.0535:[c]1[c][c][c]c([c]1)[C] 240.16264864 CNP0074745 C16H20N2 55.0543:[C4H4+2H]+H+;91.0535:[C7H7]+ UHFFFAOYSA JUHORIMYRDESRB 12.331904366919666 55.0543_57.6;91.0535_84.5 2 29 804 804_CNP0074745 0.467647581961447
1.0 InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3 1746.0;1745.0;1706.0;2128.0;2028.0;1594.0 2 65.0383:[C][C][c][c][C];81.0171:[C]([C][c]n[c])[O];92.0577:[C][C]c([c][C])n[c];136.0757:[C]([C][c]n[c])O[C][C]([C])[C];137.0785:[C]([C][c]n[c])O[C][C]([C])[C];165.071:[C]([C]c([c][C])n[c])OC([C][C])=O 213.08234972 CNP0249585 C10H15NO2S 65.0383:[C5H7-2H]+;81.0171:[C4H5NO-2H]+;92.0577:[C6H8N-2H]+;136.0757:[C8H12NO-2H]+;137.0785:[C8H12NO-H]+;165.071:[C9H12NO2-H]+ UHFFFAOYSA KMEDDQQKAPHCLF 70.7341399368054 65.0383_7.8;81.0171_30.3;92.0577_74.9;136.0757_802.8;137.0785_62.4;165.071_25.0 6 14 295 295_CNP0249585 1.0
0.2863235687481449 InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3 1746.0;1706.0;1968.0;1594.0 2 65.0383:[C][C][c][c][C];92.0577:[C][C][c]c([C])n[c];156.0679:[C]([C])[C][C]O[C][C][c]s[c];165.071:[C]([C])C(=O)O[C][C][c]c([C])n[c] 213.08234972 CNP0421538 C10H15NO2S 65.0383:[C5H7-2H]+;92.0577:[C6H8N-2H]+;156.0679:[C8H12OS]+;165.071:[C9H12NO2-H]+ UHFFFAOYSA GDRZNYCKSKHESZ 20.25285137903681 65.0383_7.8;92.0577_74.9;156.0679_11.8;165.071_25.0 4 14 295 295_CNP0421538 0.9994571609735587
0.0245163754131989 InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 1696.0;1224.0 2 62.0192:[c]([c])[c][c][c];65.0383:[c]([c][c][c])[c] 213.08234972 CNP0249531 C10H15NO2S 62.0192:[C5H4-2H]+;65.0383:[C5H5]+ UHFFFAOYSA IPRJXAGUEGOFGG 1.734144729220472 62.0192_9.3;65.0383_7.8 2 14 295 295_CNP0249531 0.9992500443051872
1.0 InChI=1S/C11H12N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14,15) 348.0;970.0;915.0;305.0;305.0;405.0;710.0;808.0;305.0;405.0;1353.0;753.0;653.0;753.0;448.0;1496.0;1661.0;710.0;753.0;653.0;653.0;753.0;653.0;1013.0;610.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C][C][C]=N[C]=O;85.0394:[C]([C]C(=[N])[O])[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];104.0582:[c]1[c][c][c]c([c]1)[C][N];111.045:[C]1[C][C]=NC(N1[C])=O;114.0426:[C]1[C]C(=NC([N]1)=O)[O];115.0495:[C]1[C]C(=NC([N]1)=O)[O];117.0575:[c]1[c][c][c]c([c]1)[C][N][C];118.0636:[c]1[c][c][c]c([c]1)[C][N][C];120.081:[c]1[c][c][c]c([c]1)[C][N][C];121.0836:[c]1[c][c][c]c([c]1)[C][N][C];129.0567:[C]1[C]C(=NC(N1[C])=O)[O];130.065:[c]1[c][c][c]c([c]1)[C]N([C])[C];131.049:[c]1[c][c][c]c([c]1)[C][N][C][N];132.0549:[c]1[c][c][c]c([c]1)[C][N][C]=O;132.0809:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0837:[c]1[c][c][c]c([c]1)[C][N][C][C];148.0758:[c]1[c][c][c]c([c]1)[C]N([C])[C]=O;160.0755:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O;161.0807:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O;173.08:[c]1[c][c][c]c([c]1)[C][N]C(N=[C][C])=O;177.102:[c]1[c][c][c]c([c]1)[C][N][C][C]C(=[N])[O] 204.089877624 CNP0271575 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H3NO]+H+;85.0394:[C3H5N2O]+;91.0544:[C7H7]+;92.0569:[C7H7]+H+;93.0703:[C7H7+H]+H+;104.0582:[C7H7N-H]+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C4H5N2O2+H]+H+;117.0575:[C8H7N]+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0549:[C8H7NO-H]+;132.0809:[C9H11N-H]+;133.0837:[C9H11N]+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H12N2O]+H+ UHFFFAOYSA RAGSBUDIXSABRI 342.65293267494496 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0271575 0.5273532178734671
0.9444511606686468 InChI=1S/C11H12N2O2/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15) 653.0;1013.0;1213.0;653.0;653.0;1572.0;1629.0;753.0;653.0;1629.0;653.0;1013.0;653.0;653.0;1309.0;753.0;653.0;753.0;653.0;713.0;1001.0;613.0;713.0;1156.0;1256.0;1056.0;1639.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])=N[C][C]=O;85.0394:[C]([C]N=[C][N])=O;91.0544:[c]1[c][c]c([C])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[N];93.0703:[c]([c][c][c][C][C])[c];95.0497:[C]1[C][c][c][N]C1=[N];103.0544:[c]1[c][c]c([C][C])[c][c]1;104.0582:[c]1[c][c]c([C][C])[c][c]1;105.045:[C]1[C]c([c])[c][N]C1=[N];105.069:[c]1[c][c]c([C][C])[c][c]1;111.045:[C]([C])C(=N[C][C]=O)[N];114.0426:C([C])(=N[C]C(=O)[O])[N];115.0495:C([C])(=N[C]C(=O)[O])[N];117.0575:[c]1[c][c][c]c([c]1)[N][C][C];118.0636:[c]1[c][c]c([C][C])c([c]1)[N];120.081:[c]1[c][c]c([C][C])c([c]1)[N];121.0836:[c]1[c][c]c([C][C])c([c]1)[N];129.0567:[C]([C])C(=N[C]C(=O)[O])[N];130.065:[c]1[c][c]c2[C][C][C][N]c2[c]1;131.049:[c]1[c][c][c]c([c]1)[N]C([C])=[N];132.0809:[c]1[c][c]c2[C][C][C][N]c2[c]1;133.0837:[c]1[c][c]c2[C][C][C][N]c2[c]1;160.0755:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]=O;161.0807:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]=O;173.08:[c]1[c][c][c]c([c]1)[N]C([C])=N[C][C]=O;177.102:[c]1[c][c][c]c([c]1)[N]C([C])=N[C][C][O] 204.089877624 CNP0149292 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H3NO]+H+;85.0394:[C3H2N2O+2H]+H+;91.0544:[C7H6]+H+;92.0569:[C6H5N]+H+;93.0703:[C7H8]+H+;95.0497:[C5H5N2+H]+H+;103.0544:[C8H8-H]+;104.0582:[C8H8]+;105.045:[C6H6N2-H]+;105.069:[C8H8]+H+;111.045:[C5H6N2O]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H7N]+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0809:[C9H9N]+H+;133.0837:[C9H9N+H]+H+;160.0755:[C9H6N2O+H]+H+;161.0807:[C9H6N2O+2H]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA WIMRYHOZLBQVIW 323.6189599713675 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 27 31 301 301_CNP0149292 0.5336138534696705
0.908735236798418 InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14) 348.0;1201.0;1213.0;348.0;348.0;448.0;2142.0;753.0;653.0;2342.0;653.0;808.0;348.0;448.0;1061.0;961.0;1061.0;448.0;970.0;1018.0;1170.0;610.0;753.0;653.0;1013.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])C(=N[C])[O];85.0394:[C]([C]N=[C][O])=[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.0497:[c]([c])[c][C][C][C][O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.045:[c]([c])c([c])[C][C][C][O];105.069:[c]1[c][c][c]c([c]1)[C][C];111.045:[C]1([C])C(=N[C][C]=N1)[O];114.0426:C=1([C]N=C([C]N1)[O])[O];115.0495:C=1([C]N=C([C]N1)[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C][C][N];118.0636:[c]1[c][c][c]c([c]1)[C][C][N];120.081:[c]1[c][c][c]c([c]1)[C][C][N];129.0567:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0549:[c]1[c][c][c]c([c]1)[C][C][C][O];132.0809:[c]1[c][c][c]c([c]1)[C][C][C]=[N];148.0758:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];160.0755:[c]1[c][c][c]c([c]1)[C][C]C(=N[C])[O];161.0807:[c]1[c][c][c]c([c]1)[C][C]C(=N[C])[O];173.08:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=[C];177.102:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N] 204.089877624 CNP0129717 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;85.0394:[C3H2N2O+2H]+H+;91.0544:[C7H7]+;92.0569:[C7H7]+H+;93.0703:[C7H7+H]+H+;95.0497:[C6H6O]+H+;103.0544:[C8H8-H]+;104.0582:[C8H8]+;105.045:[C7H7O-2H]+;105.069:[C8H8]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C4H5N2O2+H]+H+;117.0575:[C8H8N-H]+;118.0636:[C8H8N]+;120.081:[C8H8N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H7N]+H+;132.0549:[C9H9O-H]+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UZOJHXFWJFSFAI 311.38079391403846 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;129.0567_12.3;130.065_39.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 26 31 301 301_CNP0129717 1.0
0.8798647685148748 InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-5-10(11(14)15)13-6-7/h1-4,6,10,13H,5,12H2,(H,14,15) 753.0;1320.0;1265.0;1877.0;348.0;2077.0;1877.0;1158.0;960.0;1672.0;1977.0;1934.0;958.0;958.0;653.0;653.0;1060.0;1672.0;958.0;753.0;753.0;1584.0;653.0;653.0;1784.0;1477.0;1584.0;1048.0;1639.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])([C]=O)[N][C];85.0394:[C][C][C]C(=O)[O];91.0544:[c][c][c][c]C([C])=[C];92.0569:[c]1[c][c][c]c([c]1)[N];93.0703:[c][c][c][c]C([C])=[C];95.0497:C([C])(=[C][N])[c][c][N];103.0544:[c]1[c][c]c([C]=[C])[c][c]1;104.0582:[c]1[c][c]c([C])c([c]1)[N];105.045:C=1([C][C][N][C]1)[c][c][N];105.069:[c]([c][c][c]C([C])=[C])[c];111.045:C([C][C]C(=O)[O])(=[C])[c];114.0426:[c]1[c][c]c([C]=[C][N])[c][c]1;115.0495:[c]1[c][c]c([C]=[C][N])[c][c]1;117.0575:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0636:[c]1[c][c]c([C]=[C])c([c]1)[N];120.081:[c]1[c][c]c([C][C])c([c]1)[N];121.0836:C=1([C][C][N][C]1)c([c])[c][N];129.0567:[c]1[c][c]c(C([C])=[C][N])[c][c]1;130.065:[c]1[c][c]c(C([C])=[C])c([c]1)[N];131.049:[c]1[c][c]c([C]=[C][N])c([c]1)[N];132.0549:[c]([c])[c]C=1[C][C]([C]=O)[N][C]1;132.0809:[c]1[c][c]c(C([C])=[C])c([c]1)[N];133.0837:[c]1[c][c]c([C]=[C][N])c([c]1)[N];148.0758:[c][c][c][c]C=1[C][C]([C]=O)[N][C]1;160.0755:[c]1[c][c]c([C][C][C][C]=O)c([c]1)[N];161.0807:[c]([c])c([c]C=1[C][C]([C]=O)[N][C]1)[N];173.08:[c]1[c][c]c(C=2[C][C]([C][O])[N][C]2)[c][c]1;177.102:[c]1[c][c]c([C]=[C][N][C][C][O])c([c]1)[N] 204.089877624 CNP0132187 C11H12N2O2 77.0391:[C6H3+H]+H+;82.0288:[C4H4NO]+;85.0394:[C4H4O2]+H+;91.0544:[C7H6]+H+;92.0569:[C6H6N]+;93.0703:[C7H6+2H]+H+;95.0497:[C5H6N2]+H+;103.0544:[C8H4+2H]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;105.069:[C8H7+H]+H+;111.045:[C6H5O2+H]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;120.081:[C8H8N+H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H6N]+H+;130.065:[C9H9N-H]+;131.049:[C8H8N2-H]+;132.0549:[C8H6NO]+;132.0809:[C9H9N]+H+;133.0837:[C8H8N2]+H+;148.0758:[C9H7NO+2H]+H+;160.0755:[C10H7NO+2H]+H+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA KPYXDIVTPWLGHB 301.4882432889834 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 29 31 301 301_CNP0132187 0.49467841963085535
0.8727267625581443 InChI=1S/C11H12N2O2/c1-9(14)15-11-7-8-13(12-11)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 305.0;1354.0;665.0;468.0;1684.0;611.0;918.0;1048.0;753.0;853.0;611.0;511.0;611.0;405.0;1236.0;1013.0;1136.0;961.0;1136.0;460.0;360.0;1091.0;1596.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])OC([C])=[N];85.0394:[C]1[C]C(=N[N]1)[O];92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[C]1[C][C]=NN1[c][c];104.0582:[c]1[c][c][c]c([c]1)[N][C];105.045:[c]1[c][c][c]c([c]1)[N][N];111.045:[C]1[C]C(=N[N]1)O[C][C];114.0426:[C]1[C]C(=N[N]1)O[C]=O;115.0495:[C]1[C]C(=N[N]1)O[C]=O;118.0636:[c]1[c][c][c]c([c]1)[N][C][C];120.081:[c]1[c][c][c]c([c]1)[N][C][C];121.0836:[c]1[c][c][c]c([c]1)[N][C][C];129.0567:[C]1[C]C(=N[N]1)OC([C])=O;130.065:[c]1[c][c][c]c([c]1)[N][C][C][C];131.049:[c]1[c][c][c]c([c]1)[N]N=[C][C];132.0809:[c]1[c][c][c]c([c]1)[N][C][C][C];133.0837:[c]1[c][c][c]c([c]1)N([C][C])[N];148.0758:[c]1[c][c][c]c([c]1)[N][C][C][C][O];160.0755:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)[O];161.0807:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)[O];173.08:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)O[C];177.102:[c]1[c][c][c]c([c]1)[N]N=C([C])O[C][C] 204.089877624 CNP0150521 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H5NO-H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H5N2+H]+H+;104.0582:[C7H7N-H]+;105.045:[C6H5N2]+;111.045:[C5H7N2O]+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0809:[C9H9N]+H+;133.0837:[C8H9N2]+;148.0758:[C9H9NO]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H9N2O]+;173.08:[C10H9N2O]+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA KEKBLIAQVPGFMT 299.0423846144585 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0150521 0.4825260528916823
0.8314133902430225 InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15) 348.0;1158.0;1101.0;1201.0;1877.0;2142.0;1001.0;1001.0;1101.0;808.0;796.0;896.0;1309.0;1309.0;1509.0;2285.0;448.0;1366.0;958.0;961.0;961.0;1058.0;710.0;610.0;808.0;1018.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])[C]C(=[N])[O];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[C]([C])[C]c([c][c])[c];95.0497:[C]([C])[C]([c][c])[C][O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.069:[c]1[c][c][c]c([c]1)[C][C];111.045:[C]([C])[C]1[C]=NC(=N1)[O];114.0426:[C]1([C])C(=NC(=N1)[O])[O];115.0495:[C]1([C])C(=NC(=N1)[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C]([C])[N];118.0636:[c]1[c][c][c]c([c]1)[C]([C])[N];120.081:[c]1[c][c][c]c([c]1)[C]([C])[N];121.0836:[C]([C])[C](c([c][c])[c][c])[N];129.0567:[C]([C])[C]1C(=NC(=N1)[O])[O];131.049:[c]1[c][c][c]c([c]1)[C]([C])[C][O];132.0549:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];132.0809:[C]([C])[C](c1[c][c][c][c][c]1)[N];133.0837:[C]([C])[C](c1[c][c][c][c][c]1)[N];148.0758:[c]1[c][c][c]c([c]1)[C]([C])C(=[N])[O];160.0755:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N])[O];161.0807:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N])[O];173.08:[c]1[c][c][c]c([c]1)C2([C])[C]=NC(=N2)[O];177.102:[C]([C])C(c1[c][c][c][c][c]1)(C(=[N])[O])[N] 204.089877624 CNP0319387 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;91.0544:[C7H5+H]+H+;92.0569:[C7H5+2H]+H+;93.0703:[C7H8]+H+;95.0497:[C6H7O]+;103.0544:[C8H7]+;104.0582:[C8H7]+H+;105.069:[C8H7+H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;131.049:[C9H8O-H]+;132.0549:[C8H6NO]+;132.0809:[C9H10N]+;133.0837:[C9H10N]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H7N2O+H]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UDTWZFJEMMUFLC 284.88623643199014 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 26 31 301 301_CNP0319387 0.534754396633482
0.8015833301361195 InChI=1S/C11H12N2O2/c14-10-5-6-12-7-8-3-1-2-4-9(8)13(15)11(10)12/h1-4,10,14H,5-7H2 653.0;1977.0;1306.0;610.0;710.0;1463.0;1525.0;1013.0;610.0;610.0;1571.0;1570.0;1670.0;1877.0;653.0;753.0;1260.0;1570.0;1570.0;1460.0;1671.0;696.0;696.0;796.0;1460.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c])[c]N(=[C])=O;85.0394:[C]([C])[N][C]=[N]=O;91.0544:[c]1[c][c]c([C])[c][c]1;92.0569:[c]1[c][c]c([C])[c][c]1;103.0544:[C]([C])(C([N])=[N]=O)[O];104.0582:[c]1[c][c]c([C])c([c]1)[N];111.045:[C]1[C][C]C(N1[C])=[N]=O;114.0426:[C]1[C][C](C([N]1)=[N]=O)[O];115.0495:[C]1[C][C](C([N]1)=[N]=O)[O];117.0575:[c]1[c][c]c([C][N][C])[c][c]1;118.0636:[c]([c])c([C][N][C])[c][c][c];120.081:[c]([c])c([C][N][C])[c][c][c];121.0836:[c]([c][c][c][C][N][C][C])[c];129.0567:[C]1[C][C](C(N1[C])=[N]=O)[O];130.065:[C]1[C][C](C(N1[C])=[N]=O)[O];131.049:[c]1[c][c]c2[C][N][C]=Nc2[c]1;132.0549:[c]([c])c([C])c([c][c])N(=[C])=O;132.0809:[c]([c])c([C][N][C][C])[c][c][c];133.0837:[c]1[c][c]c2[C][N][C]=Nc2[c]1;148.0758:[c]1[c][c]c([C][N][C][C][O])[c][c]1;160.0755:[c]1[c][c]c2[C]N([C])[C]=N(c2[c]1)=O;161.0807:[c]1[c][c]c2[C]N([C])[C]=N(c2[c]1)=O;173.08:[c]1[c][c]c2[C]N([C][C])[C]=N(c2[c]1)=O;177.102:[c]1[c][c]c2[C][N]C([C]([C])[O])=Nc2[c]1 204.089877624 CNP0054312 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H2NO+H]+H+;85.0394:[C3H4N2O]+H+;91.0544:[C7H6]+H+;92.0569:[C7H6+H]+H+;103.0544:[C3H4N2O2+2H]+H+;104.0582:[C7H6N]+;111.045:[C5H6N2O]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H6N]+H+;118.0636:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0836:[C8H10N]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C5H8N2O2+H]+H+;131.049:[C8H6N2]+H+;132.0549:[C8H6NO]+;132.0809:[C9H10N]+;133.0837:[C8H6N2+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA IGPJOUIOWWRVIN 274.6648788544899 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0054312 0.46646780551659334
0.7722788578846341 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 1225.0;1584.0;1629.0;1773.0;1225.0;1573.0;1224.0;1672.0;1773.0;1585.0;1674.0;448.0;348.0;448.0;1772.0;1672.0;448.0;348.0;1672.0;448.0;1572.0;1584.0;1584.0;1048.0;2067.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c][C][C]([C]=O)[N];85.0394:[c][C][C]C(=O)[O];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c][c]c([c]1)n[c];105.045:c1([C][C][N])[c]n[c][c]1;105.069:[c]1[c][c]c([c][C])[c][c]1;111.045:[c]([C][C]([C]=O)[N])[c][n];114.0426:[c]1[c][c]c(c([C])[c])[c][c]1;115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c2[c][c]nc2[c]1;120.081:[c]([c])c1c([c])c([C])[c]n1;121.0836:c1([C][C][N])[c]n[c]c1[c];129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.049:[c]([c])c1[c]c([C][C][N])[c]n1;132.0809:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0837:[c]([c])c1[c]c([C][C][N])[c]n1;160.0755:[c]([c])c1[c]c([C][C]([C]=O)[N])[c]n1;161.0807:[c]([c])c1[c]c([C][C]([C]=O)[N])[c]n1;173.08:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;177.102:[c]([c])c1c([c])c([C][C]([C][O])[N])[c]n1 204.089877624 CNP0167976 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H4NO]+;85.0394:[C4H3O2+H]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;103.0544:[C8H6]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;105.069:[C8H6+2H]+H+;111.045:[C5H6N2O]+H+;114.0426:[C9H7-H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H8N-H]+;130.065:[C9H8N]+;131.049:[C8H8N2-H]+;132.0809:[C9H8N+H]+H+;133.0837:[C8H8N2]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA QIVBCDIJIAJPQS 264.62361549702695 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0167976 0.4895819874050194
0.7704294709548436 InChI=1S/C11H12N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-5,9,13H,6,12H2,(H,14,15) 1225.0;1585.0;1630.0;1325.0;1225.0;1674.0;1225.0;1672.0;1585.0;1325.0;448.0;348.0;448.0;1772.0;1672.0;448.0;348.0;1672.0;448.0;1572.0;1584.0;1584.0;1048.0;2067.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c][C][C]([C]=O)[N];85.0394:[c][C][C]C(=O)[O];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][c])[c][c]1;104.0582:[c]1[c][c]c([c])c([c]1)[n];105.045:[c]1[c]c([C][C][N])n[c]1;111.045:c([c])([C][C]([C]=O)[N])[n];114.0426:[c]([C][C](C(=O)[O])[N])[n];115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c2[c][c]nc2[c]1;120.081:[c]([c])c1c([c])[c]c([C])n1;121.0836:c1([c])[c]c([C][C][N])n[c]1;129.0567:[c]1[c][c]c2[c]c([C])nc2[c]1;130.065:[c]1[c][c]c2[c]c([C])nc2[c]1;131.049:[c]([c])c1[c][c]c([C][C][N])n1;132.0809:[c]1[c][c]c2[c]c([C])nc2[c]1;133.0837:[c]([c])c1[c][c]c([C][C][N])n1;160.0755:[c]([c])c1[c][c]c([C][C]([C]=O)[N])n1;161.0807:[c]([c])c1[c][c]c([C][C]([C]=O)[N])n1;173.08:[c]1[c][c]c2[c]c([C][C][C][O])nc2[c]1;177.102:[c]([c])c1c([c])[c]c([C][C]([C][O])[N])n1 204.089877624 CNP0071841 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H4NO]+;85.0394:[C4H3O2+H]+H+;91.0544:[C7H5+H]+H+;92.0569:[C6H5N]+H+;103.0544:[C8H5+H]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;111.045:[C5H6N2O]+H+;114.0426:[C4H7N2O2-H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H8N-H]+;130.065:[C9H8N]+;131.049:[C8H8N2-H]+;132.0809:[C9H8N+H]+H+;133.0837:[C8H8N2]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA KYNMONSTYCGIDJ 263.9899176418835 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 24 31 301 301_CNP0071841 0.47875128723724325
0.7176913563078654 InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15) 1213.0;1449.0;1613.0;1213.0;1013.0;1920.0;1613.0;753.0;1156.0;1056.0;1156.0;1256.0;1877.0;1784.0;1056.0;1056.0;1406.0;796.0;1256.0;1684.0;696.0;753.0;653.0;1013.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])C(=N[C])[O];85.0394:C([C][N])(=N[C])[O];92.0569:[c]1[c][c][c][c]c1[N];95.0497:[C]1[C][C][C]([C]=N1)[N];104.0582:[c]([c])c1c([c])[C][C][N]1;105.045:c([c])([c]c([C])[c][c])[O];111.045:[C]1[C][C][C](C(=N1)[O])[N];114.0426:[c]1[c][c][c]c2[C][C][N]c12;115.0495:[c]1[c][c][c]c2[C][C][N]c12;117.0575:[c]1[c][c][c]c2[C][C][N]c12;118.0636:[c]1[c][c][c]c2[C][C][N]c12;120.081:[C][C][C]1c([c])c([c])[N][C]1;121.0836:[C]1[C][C]2[c][c][N][C]2[C]=N1;129.0567:[c]1[c][c][c]c2[C]([C])[C][N]c12;130.065:[c]1[c][c][c]c2[C]([C])[C][N]c12;131.049:[c]1[c]c([c]c([C]([C])[C])[c]1)[O];132.0549:[c]1[c]c([c]c2[C][C][N]c12)[O];132.0809:[c]1[c][c][c]c2[C]([C])[C][N]c12;133.0837:[C]1[C][C]2[c]c([c])[N][C]2[C]=N1;148.0758:[c]1[c]c([c]c2[C]([C])[C][N]c12)[O];160.0755:[c]1[c]c([c]c2[C]([C][C])[C][N]c12)[O];161.0807:[c]1[c]c([c]c2[C]([C][C])[C][N]c12)[O];173.08:[c]1[c][c][c]c2[C]([C])[C](C(=[N])[O])[N]c12;177.102:[c]1[c]c([c]c2[C]([C][C][N])[C][N]c12)[O] 204.089877624 CNP0127831 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H5N2O]+;92.0569:[C6H3N+2H]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H6N]+;105.045:[C7H5O]+;111.045:[C5H8N2O-H]+;114.0426:[C8H5N-H]+;115.0495:[C8H5N]+;117.0575:[C8H5N+H]+H+;118.0636:[C8H5N+2H]+H+;120.081:[C8H9N]+H+;121.0836:[C7H6N2+2H]+H+;129.0567:[C9H7N]+;130.065:[C9H7N]+H+;131.049:[C9H8O-H]+;132.0549:[C8H7NO-H]+;132.0809:[C9H7N+2H]+H+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA YPWANZCXVOBHHZ 245.91904799434892 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0127831 0.49620163939202744
0.6616842254877733 InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,11-15H,3-4H2 1785.0;2021.0;2141.0;1785.0;1585.0;1877.0;1977.0;1325.0;1056.0;1156.0;1877.0;1584.0;2077.0;1784.0;1156.0;1256.0;1584.0;696.0;1977.0;1684.0;1834.0;653.0;753.0;753.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c])[C]([N][C])[O];85.0394:[C]([c]n[c])([N])[O];92.0569:[c]1[c][c][c][c]c1[n];95.0497:[C]1[C][c]c([C][N]1)[n];104.0582:[C][C]c1[c]c([c])n[c]1;105.045:[C]([C]c1[c][c]n[c]1)[N];111.045:[C]1[C][c]c([C]([N]1)[O])[n];114.0426:[c]1[c][c][c]c2[c][c]nc12;115.0495:[c]1[c][c][c]c2[c][c]nc12;117.0575:[C][C]c1c([c])c([c])n[c]1;118.0636:[C]1[C]c2[c][c]nc2[C][N]1;120.081:[C][C]c1c([c])c([c])n[c]1;121.0836:[C]1[C]c2[c][c]nc2[C][N]1;129.0567:[c]1[c][c][c]c2c([C])[c]nc12;130.065:[c]1[c][c][c]c2c([C])[c]nc12;131.049:[C]1[C]c2[c]c([c])nc2[C][N]1;132.0549:[c]1[c]c([c]c2[c][c]nc12)[O];132.0809:[c]([c])c1c([c])c([C][C])[c]n1;133.0837:[C]1[C]c2[c]c([c])nc2[C][N]1;148.0758:[C][C]c1c([c])c([c])nc1[C][O];160.0755:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];161.0807:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];173.08:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];177.102:[c]([c])c1c([c])c2[C][C][N][C](c2n1)[O] 204.089877624 CNP0390639 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H3N+2H]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;111.045:[C5H8N2O-H]+;114.0426:[C8H3N]+H+;115.0495:[C8H3N+H]+H+;117.0575:[C8H7N]+;118.0636:[C7H6N2]+;120.081:[C8H7N+2H]+H+;121.0836:[C7H6N2+2H]+H+;129.0567:[C9H5N+H]+H+;130.065:[C9H5N+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H5NO]+H+;132.0809:[C9H8N+H]+H+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H9NO]+H+;161.0807:[C10H9NO+H]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA MXAUKXXHSHERRL 226.72804036813508 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0390639 0.4424590622707408
0.6508258419267331 InChI=1S/C11H12N2O2/c1-8(14)13-10(11(12)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)(H,13,14) 348.0;796.0;1061.0;612.0;712.0;653.0;753.0;853.0;808.0;612.0;612.0;961.0;1061.0;448.0;765.0;918.0;918.0;405.0;348.0;348.0;808.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:C([C])(=N[C]=[C])[O];85.0394:C(=[C])(C(=[N])[O])[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.0582:[c]1[c][c][c]c([c]1)[C]=[C];105.069:[c]1[c][c][c]c([c]1)[C]=[C];111.045:[C]([C])=NC(=[C])C(=[N])[O];114.0426:C([C])(=N[C]C(=[N])[O])[O];115.0495:C([C])(=N[C]C(=[N])[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C]=[C][N];118.0636:[c]1[c][c][c]c([c]1)[C]=[C][N];129.0567:C([C])(=NC(=[C])C(=[N])[O])[O];130.065:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];131.049:[c]1[c][c][c]c([c]1)[C]=[C][C][O];132.0549:[c]1[c][c][c]c([c]1)[C]=[C][C][O];148.0758:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O];160.0755:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];161.0807:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];173.08:[c]1[c][c][c]c([c]1)[C]=C(C(=[N])[O])N=[C] 204.089877624 CNP0419094 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H5NO-H]+;85.0394:[C3H3N2O+H]+H+;91.0544:[C7H6]+H+;92.0569:[C7H6+H]+H+;103.0544:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.069:[C8H6+2H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H6N+H]+H+;131.049:[C9H7O]+;132.0549:[C9H7O]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H10NO]+;161.0807:[C10H10NO]+H+;173.08:[C10H7N2O+H]+H+ UHFFFAOYSA CGSKTFVSAVYFAX 223.00738339683525 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0 21 31 301 301_CNP0419094 0.4397669206445938
0.6404262515638629 InChI=1S/C11H12N2O2/c1-15-10-6-8(11(14)13-10)7-4-2-3-5-9(7)12/h2-6,10H,12H2,1H3,(H,13,14) 753.0;808.0;2020.0;348.0;1877.0;1201.0;960.0;2077.0;2077.0;1585.0;1585.0;696.0;696.0;1013.0;1013.0;1377.0;1322.0;1213.0;1061.0;653.0;653.0;360.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]1=[C][C]N=C1[O];91.0544:[c]([c][c][c][C]=[C])[c];92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[c]([c])[C]=[C][C]O[C];103.0544:[c]1[c][c]c([C]=[C])[c][c]1;104.0582:[c]1[c][c]c([C])c([c]1)[N];105.045:[c]([c])[c][C]=[C][C]O[C];111.045:C(=[C])([c][c][N])C(=[N])[O];114.0426:[c]1[c][c]c([C][C])c([c]1)[N];115.0495:[c]1[c][c]c([C][C])c([c]1)[N];117.0575:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0636:[c]1[c][c]c([C]=[C])c([c]1)[N];129.0567:[c]1[c][c]c([C]=[C][C])c([c]1)[N];130.065:[c]1[c][c]c([C]=[C][C])c([c]1)[N];131.049:[c]1[c][c]c([C][C]=[N])c([c]1)[N];132.0549:[c]1[c][c]c([C]C(=[N])[O])[c][c]1;132.0809:[c]1[c][c]c([C]=[C][C])c([c]1)[N];148.0758:[c]1[c][c]c(C(=[C])[C][O])c([c]1)[N];160.0755:[c]1[c][c]c(C(=[C])C(=[N])[O])c([c]1)[N];161.0807:[c]1[c][c]c(C(=[C])C(=[N])[O])c([c]1)[N];173.08:[c]1[c][c]c(C2=[C][C]N=C2[O])c([c]1)[N];177.102:[c]1[c][c]c([C]=[C][C]([N])O[C])c([c]1)[N] 204.089877624 CNP0434523 C11H12N2O2 77.0391:[C6H3+H]+H+;82.0288:[C4H2NO+H]+H+;91.0544:[C7H5+H]+H+;92.0569:[C6H6N]+;95.0497:[C6H6O]+H+;103.0544:[C8H4+2H]+H+;104.0582:[C7H6N]+;105.045:[C7H7O-2H]+;111.045:[C5H4N2O+2H]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;129.0567:[C9H7N]+;130.065:[C9H7N]+H+;131.049:[C8H5N2+H]+H+;132.0549:[C8H4NO+H]+H+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UHOSDVKGUPVFLL 219.44393326037968 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0434523 0.4335929069717609
0.6096643659145896 InChI=1S/C11H12N2O2/c1-13(2)6-9-8-5-7(14)3-4-10(8)12-11(9)15/h3-6,14H,1-2H3,(H,12,15) 1213.0;1366.0;1977.0;1013.0;2077.0;1265.0;753.0;2077.0;1584.0;1877.0;1784.0;2077.0;1584.0;1172.0;1877.0;1684.0;1058.0;753.0;653.0;765.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C](=[C][N][C])[C][O];92.0569:[C](=[C]N([C])[C])[c][c];95.0497:[C](=[C]N([C])[C])[C]=[N];104.0582:[C](=[C]N([C])[C])[c][c][c];105.045:[c]1[c]c([c]c([C])[c]1)[O];111.045:[C](=[C]N([C])[C])C(=[N])[O];117.0575:c([c])([C]=[C]N([C])[C])[c][c];118.0636:C1(=[C]N([C])[C])[c][c]N=[C]1;120.081:c([c])([C]=[C]N([C])[C])[c][c];121.0836:C1(=[C]N([C])[C])[c][c]N=[C]1;130.065:[c]([c])[c]c([c])[C]=[C]N([C])[C];131.049:C1(=[C]N([C])[C])[c]c([c])N=[C]1;132.0549:[c]1[c][c][c]c2[C]C(=Nc12)[O];132.0809:[c]([c])[c]c([c])[C]=[C]N([C])[C];133.0837:C1(=[C]N([C])[C])[c]c([c])N=[C]1;148.0758:[c]1[c]c([c]c([C]=[C][N][C])[c]1)[O];160.0755:[c]1[c]c([c]c([C]=[C]N([C])[C])[c]1)[O];161.0807:[c]1[c]c([c]c([C]=[C]N([C])[C])[c]1)[O];173.08:[c]1[c][c][c]c2C(=[C][N][C])C(=Nc12)[O];177.102:[c]1[c]c([c]c([C]=[C]N([C])[C])c1[N])[O] 204.089877624 CNP0374419 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;92.0569:[C6H7N-H]+;95.0497:[C5H6N2]+H+;104.0582:[C7H8N-2H]+;105.045:[C7H4O]+H+;111.045:[C5H8N2O-H]+;117.0575:[C8H9N-2H]+;118.0636:[C7H6N2]+;120.081:[C8H9N]+H+;121.0836:[C7H6N2+2H]+H+;130.065:[C9H10N-2H]+;131.049:[C8H7N2]+;132.0549:[C8H3NO+2H]+H+;132.0809:[C9H10N]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H7N2O+H]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UGBXGEPGAPVHGY 208.9032829280449 77.0391_11.1;82.0288_26.4;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 21 31 301 301_CNP0374419 0.413362747219831
0.6016682348569429 InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14) 1225.0;1325.0;1773.0;1647.0;1530.0;1546.0;1730.0;1585.0;570.0;570.0;770.0;2038.0;527.0;627.0;708.0;2039.0;448.0;305.0;305.0;222.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([C]N=[C][O])[c];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c][c]c([c]1)n[c];105.069:[c]1[c][c]c([c][C])[c][c]1;111.045:[c]([C]N=[C])[c]nO[C];114.0426:[c]1[c][c]c2[c][c]nc2[c]1;115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c([c][C][N])[c][c]1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0549:[c]1[c][c]c2[c][c]n(c2[c]1)[O];132.0809:[c]1[c][c]c(c([C][N])[c])[c][c]1;148.0758:[c]1[c][c]c2[c][c]n(c2[c]1)O[C];160.0755:[c]1[c][c]c2c([C])[c]n(c2[c]1)O[C];161.0807:[c]1[c][c]c2c([C])[c]n(c2[c]1)O[C];173.08:[c]1[c][c]c2c([C]N=[C][O])[c]nc2[c]1 204.089877624 CNP0161277 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H5NO-H]+;91.0544:[C7H4+2H]+H+;92.0569:[C6H3N+2H]+H+;103.0544:[C8H6]+H+;104.0582:[C7H4N+H]+H+;105.069:[C8H6+2H]+H+;111.045:[C5H6N2O]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H4N+2H]+H+;118.0636:[C8H5N+2H]+H+;129.0567:[C9H6N]+H+;130.065:[C9H6N+H]+H+;132.0549:[C8H5NO]+H+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H10NO]+;161.0807:[C10H10NO]+H+;173.08:[C10H8N2O]+H+ UHFFFAOYSA UDUWINCMIJQMRI 206.16338517108903 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0 20 31 301 301_CNP0161277 0.4124323202265037
0.5892153306417609 InChI=1S/C11H12N2O2/c14-10-3-1-2-9-7-4-8(6-13(9)10)11(15)12-5-7/h1-3,7-8H,4-6H2,(H,12,15) 1406.0;1349.0;1263.0;1406.0;1113.0;1306.0;1363.0;1406.0;1406.0;1377.0;1377.0;1639.0;1539.0;1113.0;1856.0;1439.0;1013.0;696.0;753.0;653.0;1013.0;653.0 2 77.0391:[c]([c][c])[c][C][C];82.0288:[c]([c])c(n[C])=O;85.0394:[C]([C][n])C(=[N])[O];91.0544:[c]([c][c])[c][C]([C])[C];92.0569:[C]1[C][C]([C])[C]=N[C]1;93.0703:[c]([c][c])[c][C]([C])[C];105.045:[c]([c][c]c=O)[c][C][C];111.045:[C]([C])([C][n])C(=N[C])[O];114.0426:[C]([C]nc=O)C(=[N])[O];118.0636:[C]12[C][C]([C]n[c]1)[C]=N[C]2;121.0836:[C]12[C][C]([C]n[c]1)[C]=N[C]2;129.0567:[c]1[c][c][c]n2[C][C][C][C]c12;130.065:[c]1[c][c][c]n2[C][C][C][C]c12;131.049:[C]12[C][C]([C]nc1[c])[C]=N[C]2;132.0549:[C]1[C][C][C]n(c1[c])c([c])=O;132.0809:[c]1[c][c][c]n2[C][C][C][C]c12;133.0837:[C]12[C][C]([C]nc1[c])[C]=N[C]2;148.0758:[c]1[c][c]c(n2[C][C][C][C]c12)=O;160.0755:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;161.0807:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;173.08:[c]1[c][c]c(n2[C][C]([C][C]c12)[C]=[N])=O;177.102:[c]([c][c])c1[C]2[C][C]([C]n1)C(=N[C]2)[O] 204.089877624 CNP0329987 C11H12N2O2 77.0391:[C6H6-H]+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H8-H]+;92.0569:[C6H7N-H]+;93.0703:[C7H8]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;114.0426:[C4H4N2O2+H]+H+;118.0636:[C7H7N2-H]+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H9N-2H]+;130.065:[C9H9N-H]+;131.049:[C8H8N2-H]+;132.0549:[C8H8NO-2H]+;132.0809:[C9H9N]+H+;133.0837:[C8H8N2]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H12N2O]+H+ UHFFFAOYSA ITGCPUVLXUYSOK 201.89636102143675 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;105.045_30.2;111.045_12.4;114.0426_116.9;118.0636_11.7;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 22 31 301 301_CNP0329987 0.4308012670201533
0.5860193205393986 InChI=1S/C11H12N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h5,7,12H,2-4H2,1H3 2020.0;1713.0;1613.0;1406.0;1506.0;1101.0;1306.0;1101.0;1201.0;1396.0;2022.0;796.0;1306.0;1101.0;796.0;1048.0;696.0 2 82.0288:[c][c]n[c][C]=O;85.0394:[C][C]C([C]=O)=O;92.0569:[C][C][c][c][c]n[c];104.0582:[C][C]c1[c]n[c]c1[C];117.0575:[C][C]c1[c]n[c]c1[C][C];118.0636:[C]1[C]c2[c]n[c]c2[C][N]1;120.081:[C][C]c1[c]n[c]c1[C][C];121.0836:[C]1[C]c2[c]n[c]c2[C][N]1;131.049:[C]1[C]c2[c]n[c]c2[C]([C])[N]1;132.0549:[c]1[c]nc2c1[C][C][C]C2=O;132.0809:[C]1[C]c([c])c([C]([C])N1[C])[c];133.0837:[C]1[C]c2[c]n[c]c2[C]N1[C];148.0758:[C][C]c1[c]nc(c1[C][C])[C]=O;160.0755:[C]1[C]c2[c]nc(c2[C]([C])[N]1)[C]=O;161.0807:[C]1[C]c2[c]nc(c2[C]N1[C])[C]=O;173.08:[C]1[C]c2[c]nc3c2[C]([C][C]C3=O)[N]1;177.102:[C]1[C]c2[c]nc(c2[C]([C])N1[C])[C]=O 204.089877624 CNP0269613 C11H12N2O2 82.0288:[C4H2NO+H]+H+;85.0394:[C4H3O2+H]+H+;92.0569:[C6H6N]+;104.0582:[C7H7N-H]+;117.0575:[C8H9N-2H]+;118.0636:[C7H7N2-H]+;120.081:[C8H9N]+H+;121.0836:[C7H7N2+H]+H+;131.049:[C8H9N2-2H]+;132.0549:[C8H5NO]+H+;132.0809:[C9H11N-H]+;133.0837:[C8H10N2-H]+;148.0758:[C9H9NO]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H10N2O-H]+;173.08:[C10H9N2O]+;177.102:[C10H12N2O]+H+ UHFFFAOYSA FHYQNLDFRUPJAP 200.80123878700357 82.0288_26.4;85.0394_11.5;92.0569_22.6;104.0582_37.7;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 17 31 301 301_CNP0269613 0.40958798074120384
0.5505276139761298 InChI=1S/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14) 305.0;1158.0;1266.0;613.0;808.0;765.0;1001.0;1013.0;1113.0;1213.0;405.0;1013.0;1521.0;753.0;1213.0;653.0;753.0;653.0;1056.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C][C][C]C(=[N])[O];85.0394:[C]([C])(C(=[N])[O])[N];92.0569:[c]1[c][c][c]c([c]1)[N];104.0582:[c]1[c][c][c]c([c]1)N=[C];111.045:[C]1[C][C](C(=[N])[O])N=[C]1;114.0426:C([C])(=N[C]C(=[N])[O])[O];115.0495:[c]1[c][c][c]c([c]1)N=[C][C];117.0575:[c]1[c][c][c]c([c]1)N=[C][C];118.0636:[c]1[c][c][c]c([c]1)N=[C][C];129.0567:[C]1[C][C](C(=[N])[O])N=C1[O];130.065:[c]1[c][c][c]c([c]1)N=[C][C][C];131.049:[c]1[c][c][c]c([c]1)N=[C][C][N];132.0549:[c]1[c][c][c]c([c]1)N=C([C])[O];132.0809:[c]1[c][c][c]c([c]1)N=[C][C][C];148.0758:[c]1[c][c][c]c([c]1)N=C([C][C])[O];160.0755:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];161.0807:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];173.08:[c]1[c][c][c]c([c]1)N=C([C]N=[C][C])[O];177.102:[c]1[c][c][c]c([c]1)N=C([C]([C][C])[N])[O] 204.089877624 CNP0071003 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H5N]+H+;104.0582:[C7H4N+H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C8H5N]+;117.0575:[C8H5N+H]+H+;118.0636:[C8H5N+2H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H7N]+H+;131.049:[C8H4N2+2H]+H+;132.0549:[C8H7NO-H]+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA DLHWPLFJAJCANU 188.6399014474609 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 20 31 301 301_CNP0071003 0.41331312412332394
0.5433833493540233 InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15) 1225.0;1673.0;1673.0;1325.0;1937.0;1673.0;1226.0;1585.0;1773.0;1673.0;1573.0;1673.0;1225.0;1325.0;1573.0;1574.0;1673.0;1773.0;1774.0;348.0;448.0;348.0;1325.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])[c]n[c][O];85.0394:c([C])([n])n[c][O];92.0569:[c]1[c][c][c]c([c]1)[n];95.0497:[c]([c][c][c][c][O])[c];104.0582:[c]1[c][c][c]c([c]1)n[c];105.045:[c]1[c][c]c([c][c]1)[c][O];111.045:[C]([C][C])c([n])n[c][O];114.0426:[c]1[c][c][c]c([c]1)n[c][C];115.0495:[c]1[c][c][c]c([c]1)n[c][C];117.0575:[c]1[c][c][c]c([c]1)n[c][C];118.0636:[c]1[c][c][c]c([c]1)n[c][C];129.0567:[C]([C][C][O])c([n])n[c][O];130.065:[C]([C][C][O])c([n])n[c][O];131.049:[c]1[c][c][c]c([c]1)nc([C])[n];132.0549:[c]1[c][c]c([c][c]1)c(n[c])[O];132.0809:[c]1[c][c][c]c([c]1)n[c][C][C];133.0837:[c]1[c][c][c]c([c]1)nc([C])[n];148.0758:[c]1[c][c]c([c][c]1)c(n[c][C])[O];160.0755:[c]1[c][c]c2c([c]1)nc([C])nc2[O];161.0807:[c]1[c][c]c2c([c]1)nc([C])nc2[O];173.08:[c]1[c][c]c2c([c]1)nc([C][C])nc2[O];177.102:[c]1[c][c][c]c([c]1)nc([C][C][C][O])[n] 204.089877624 CNP0199984 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H3N2O+H]+H+;92.0569:[C6H4N+H]+H+;95.0497:[C6H5O+H]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H5O]+;111.045:[C5H6N2O]+H+;114.0426:[C8H6N-2H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C5H8N2O2+H]+H+;131.049:[C8H6N2]+H+;132.0549:[C8H5NO]+H+;132.0809:[C9H8N+H]+H+;133.0837:[C8H6N2+2H]+H+;148.0758:[C9H7NO+2H]+H+;160.0755:[C9H7N2O]+H+;161.0807:[C9H7N2O+H]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA PVVTWNMXEHROIA 186.19189822289025 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0199984 0.3926710003194124
0.4339352990438432 InChI=1S/C11H12N2O2/c1-12(9-5-3-2-4-6-9)13-10(14)7-8-11(13)15/h2-6H,7-8H2,1H3 305.0;906.0;610.0;468.0;1834.0;915.0;1048.0;710.0;810.0;610.0;405.0;1496.0;1396.0;1058.0;753.0;1048.0;653.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]1[C][C][N]C1=O;85.0394:[C]([C][C]=O)[C]=O;92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[c]([c])c([c])N([C])[N];105.045:[c]1[c][c][c]c([c]1)[N][N];111.045:[C]1[C][C]N(C1=O)[N][C];114.0426:[C]1[C]C(N(C1=O)[N])=O;115.0495:[C]1[C]C(N(C1=O)[N])=O;121.0836:[c]1[c][c][c]c([c]1)N([C])[N];129.0567:[C]1[C]C(N(C1=O)[N][C])=O;131.049:[c]1[c][c][c]c([c]1)N([C])[N][C];133.0837:[c]1[c][c][c]c([c]1)N([C])[N][C];160.0755:[c]1[c][c][c]c([c]1)[N][N]C([C][C])=O;161.0807:[c]1[c][c][c]c([c]1)N([C])[N]C([C])=O;173.08:[c]1[c][c][c]c([c]1)[N]N2[C][C][C]C2=O;177.102:[c]1[c][c][c]c([c]1)N([C])[N]C([C][C])=O 204.089877624 CNP0053686 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H4NO]+;85.0394:[C4H4O2]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;105.045:[C6H5N2]+;111.045:[C5H7N2O]+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;121.0836:[C7H8N2]+H+;129.0567:[C5H7N2O2+H]+H+;131.049:[C8H8N2-H]+;133.0837:[C8H8N2]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H10N2O-H]+;173.08:[C10H9N2O]+;177.102:[C10H12N2O]+H+ UHFFFAOYSA ZLCHKGJHNUULJZ 148.68920280855212 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;121.0836_62.2;129.0567_12.3;131.049_105.6;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 17 31 301 301_CNP0053686 0.36076693809220384
0.4328404935789108 InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2 1213.0;1834.0;1306.0;1170.0;2142.0;1013.0;1378.0;710.0;753.0;1584.0;1784.0;1584.0;1570.0;1684.0;1570.0;696.0;696.0;796.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c][c][O])[C][N];85.0394:C([C][O])(=[N])[N][C];91.0544:[c]1[c][c][c]c([C])[c]1;92.0569:[c]([c])c(c([c])[C])[N];95.0497:[C]1[C][C]C(=[N])N1[C];104.0582:[c]1[c][c][c]c([C])c1[N];105.045:[c]1[c]c([c]c([C])[c]1)[O];111.045:[C]1[C][C](C(=[N])N1[C])[O];118.0636:[C]1[C][C]C2=N[c][c][C]N12;121.0836:[C]1[C][C]C2=N[c][c][C]N12;131.049:[C]1[C][C]C2=Nc([c])[c][C]N12;132.0549:c([c]c([c])[O])([C])c([c])N=[C];133.0837:[C]1[C][C]C2=Nc([c])[c][C]N12;148.0758:[C]([C])[N][C]c([c]c([c])[O])[c][c];160.0755:[c]1[c]c([c]c2[C]N([C])[C]=Nc12)[O];161.0807:[c]1[c]c([c]c2[C]N([C])[C]=Nc12)[O];173.08:[c]1[c]c([c]c2[C]N([C][C])[C]=Nc12)[O];177.102:[c]([c])c1c([c])[C]N2[C][C][C](C2=N1)[O] 204.089877624 CNP0187032 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;118.0636:[C7H6N2]+;121.0836:[C7H6N2+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H6NO]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H10NO]+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA WEFMOGRHGUPGMA 148.31406450528448 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;118.0636_11.7;121.0836_62.2;131.049_105.6;132.0549_14.3;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 19 31 301 301_CNP0187032 0.36618126103834714
0.4327579883459952 InChI=1S/C11H12N2O2/c14-8-2-1-7-6-13-4-3-10(15)11(13)12-9(7)5-8/h1-2,5,10,14-15H,3-4,6H2 1213.0;1877.0;1306.0;1170.0;2142.0;1013.0;1378.0;710.0;753.0;1584.0;1784.0;1584.0;1570.0;1684.0;1570.0;696.0;696.0;796.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])([C]=N[c])[O];85.0394:C([C][O])(=[N])[N][C];91.0544:[c]1[c]c([C])[c][c][c]1;92.0569:[c][c]c([C])c([c])[N];95.0497:[C]1[C][C]C(=[N])N1[C];104.0582:[c]1[c]c([C])c([c][c]1)[N];105.045:[c]1[c]c([C])[c][c]c1[O];111.045:[C]1[C][C](C(=[N])N1[C])[O];118.0636:[C]1[C][C]C2=N[c][c][C]N12;121.0836:[C]1[C][C]C2=N[c][c][C]N12;131.049:[C]1[C][C]C2=N[c]c([c])[C]N12;132.0549:c([c])([C])c([c]c([c])[O])N=[C];133.0837:[C]1[C][C]C2=N[c]c([c])[C]N12;148.0758:[C]([C])[N][C]c([c])[c][c]c([c])[O];160.0755:[c]1[c]c2[C]N([C])[C]=Nc2[c]c1[O];161.0807:[c]1[c]c2[C]N([C])[C]=Nc2[c]c1[O];173.08:[c]1[c]c2[C]N([C][C])[C]=Nc2[c]c1[O];177.102:[c][c]c1[C]N2[C][C][C](C2=Nc1[c])[O] 204.089877624 CNP0404792 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;118.0636:[C7H6N2]+;121.0836:[C7H6N2+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H6NO]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H10NO]+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA LUOCZSSCKBGSBD 148.28579384526492 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;118.0636_11.7;121.0836_62.2;131.049_105.6;132.0549_14.3;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 19 31 301 301_CNP0404792 0.36595140119619807
0.403752255638989 InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3 1034.0;1234.0;1256.0;1234.0;1439.0;1539.0;1539.0;1439.0;1539.0;1639.0;796.0;696.0;696.0;808.0;696.0 2 85.0394:[C]([C]=O)[C]([C])[O];95.0497:[C]([C])([C])[C]C([C])=O;105.045:[C]([C])[C]([C])[C]Cl;111.045:[C]([C])C([C])([C][C]=O)[O];117.0575:[C]([C])([C])[C][C][C]Cl;118.0636:[C]([C])([C])[C][C][C]Cl;129.0567:[C]([C])([C])[C]([C])[C][C]Cl;130.065:[C]([C])([C])[C]([C])[C][C]Cl;132.0809:[C]([C])([C])[C]([C])[C][C]Cl;133.0837:[C]([C])([C])[C]([C])[C][C]Cl;148.0758:[C]([C])([C])[C]([C])C([C]Cl)=O;160.0755:[C][C][C]([C]([C])[C])C([C]Cl)=O;161.0807:[C][C][C]([C]([C])[C])C([C]Cl)=O;173.08:[C]1[C][C]([C][C])C([C]([C]1[C])Cl)=O;177.102:[C]([C][C][C]([C])[C])C([C])([C]Cl)[O] 204.091707464 CNP0352210 C10H17ClO2 85.0394:[C4H5O2]+;95.0497:[C6H9O-2H]+;105.045:[C5H7Cl+2H]+H+;111.045:[C6H9O2-2H]+;117.0575:[C6H9Cl]+H+;118.0636:[C6H9Cl+H]+H+;129.0567:[C7H11Cl-H]+;130.065:[C7H11Cl]+;132.0809:[C7H11Cl+H]+H+;133.0837:[C7H11Cl+2H]+H+;148.0758:[C7H11ClO+H]+H+;160.0755:[C8H13ClO]+;161.0807:[C8H13ClO]+H+;173.08:[C9H12ClO+H]+H+;177.102:[C9H17ClO]+H+ UHFFFAOYSA ASYAMIZFUSSYDP 138.34689446882365 85.0394_11.5;95.0497_24.5;105.045_30.2;111.045_12.4;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 15 31 301 301_CNP0352210 0.34804379430798466
1.0 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 448.0;796.0;448.0;708.0;1072.0;448.0;348.0;808.0;348.0 2 57.0693:[C]([C])[C]=[C];79.0527:[C]([C])=[C][C][C]=[C];101.0578:[C](=[C])[C]OC([C])=O;109.0648:[C](=[C])[C]([C][C]=[C][C])[O];109.101:[C]([C])[C]=[C][C][C]=[C][C];121.102:[C](=[C])[C][C][C]=[C][C][C]=[C];125.0983:[C](=[C])[C]([C][C]=[C][C][C])[O];153.0899:[C](=[C])[C]([C][C]=[C][C])OC([C])=O;183.1491:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O 208.14632988 CNP0306646 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GIYINLRNLNHSBA 318.72747485608454 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0306646 1.0
0.9161311132855 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 896.0;1160.0;796.0;448.0;348.0;708.0;896.0;696.0;808.0;708.0 2 57.0693:C(=[C])([C])[C];77.0378:[C](=[C])[C]([C])[C]=[C];79.0527:[C](=[C])[C][C]=[C][C];101.0578:C([C])(=[C])[C]O[C]=O;109.0648:[C](=[C])[C][C]=C([C])[C][O];109.101:C(=[C])([C])[C][C]=C([C])[C];121.102:[C](=[C])[C]([C]=[C][C])C(=[C])[C];125.0983:C(=[C])([C])[C][C]=C([C])[C][O];153.0899:[C](=[C])[C][C]=C([C])[C]OC([C])=O;183.1491:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H8-H]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA UYACSVLHQPEITQ 291.9961563745809 57.0693_144.7;77.0378_137.8;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0300645 0.9520448924236421
0.8457016043012774 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 448.0;796.0;696.0;1160.0;1191.0;448.0;348.0;808.0;348.0 2 57.0693:[C]([C])[C]=[C];79.0527:[C]([C])=[C][C][C]=[C];91.0546:[C](=[C])[C][C]=[C][C][C];101.0578:[C](=[C])[C]C(=O)O[C];109.0648:[C](=[C])[C][C]=[C][C][C]=O;109.101:[C]([C])[C]=[C][C][C]=[C][C];121.102:[C]([C])=[C][C][C]=[C][C][C]=[C];125.0983:[C](=[C])[C][C]=[C][C][C]O[C];153.0899:[C]([C])=[C][C][C]=[C][C]C(=O)O[C] 208.14632988 CNP0017601 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H7O+H]+H+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+ UHFFFAOYSA GWMOXKKOTKUURW 269.54833682068573 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 9 39 819 819_CNP0017601 0.9081585601016622
0.8342792262912111 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 708.0;1256.0;1056.0;1060.0;1451.0;708.0;1256.0;708.0;708.0;1056.0;708.0 2 57.0693:[C]([C])[C][C];77.0378:C([C])(=[C])[C]=[C][C];79.0527:C([C])(=[C])[C]=[C][C];91.0546:[C]([C])=C([C])[C]=[C][C];101.0578:[C]([C])([C]([C])[O])[C]=O;109.0648:[C]([C])=C([C])C(=[C][C])[O];109.101:[C]([C])[C]=C([C])[C]=[C][C];121.102:[C]([C])[C]=C([C])[C]=C([C])[C];125.0983:[C]([C])[C]=C([C])C(=[C][C])[O];153.0899:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];183.1491:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O 208.14632988 CNP0316997 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 265.90771112068563 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0316997 0.9029770575635929
0.8337411777940374 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 348.0;696.0;896.0;1224.0;1584.0;1324.0;908.0;448.0;448.0;1584.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c]c([c][c][c]1)[C];109.0648:[c]1[c]c([c][c][c]1)[C][O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C]c([c])[c];125.0983:[C]([C])[C][C][C][C]([c][c])[O];153.0899:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];183.1491:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O] 208.14632988 CNP0403107 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;91.0546:[C7H4+2H]+H+;109.0648:[C7H7O+H]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 265.7362202818314 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0403107 0.9002568726091204
0.832817048572339 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 348.0;1772.0;1572.0;1224.0;1324.0;1572.0;1772.0;1324.0;448.0;896.0;1224.0 2 57.0693:[C]([C])[C][C];77.0378:[C]([C])[c][c][c][c];79.0527:[C]([C])[c][c][c][c];91.0546:[C]([C])[C][c][c][c][c];101.0578:[c]([C]O[C])c([c])[O];109.0648:[c]1[c][c]c([c]c1[C])[O];109.101:[C]([C])[C][C][C][c][c][c];121.102:[C]([C])[C][C][C][c][c][c][c];125.0983:[C]([C])[C][C][c][c][C]O[C];153.0899:[c]1[c][c]c(c([C]O[C])c1[C])[O];183.1491:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O] 208.14632988 CNP0233198 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H6O+2H]+H+;109.101:[C8H13]+;121.102:[C9H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 265.4416749085587 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0233198 0.8966149583525048
0.8209633841323174 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 348.0;348.0;448.0;1224.0;348.0;1584.0;796.0;448.0;1572.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];101.0578:[C]([C])([C])[C]([C][O])[O];109.0648:[c]([c])c([c][c])[C][C][O];125.0983:[C]([C])[C]([C])[C]([C][C][c])[O];153.0899:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];183.1491:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O] 208.14632988 CNP0139946 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H7]+;101.0578:[C5H10O2-H]+;109.0648:[C7H8O]+H+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 261.66358637379926 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0139946 0.893903872545289
0.8187766613552663 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 1508.0;1244.0;1060.0;708.0;1244.0;1320.0;696.0;696.0;808.0;696.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C]=[C][C])[C][C];91.0546:[C]([C]=[C][C])[C][C]=[C];101.0578:[C]([C])C(=O)O[C][C];109.0648:[C]1[C]=C([C])[C]([C][C]1)[O];109.101:[C]([C]=[C][C])[C]C(=[C])[C];121.102:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0983:C(=[C])([C])[C][C][C]([C][C])[O];153.0899:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;183.1491:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C] 208.14632988 CNP0145869 C13H20O2 57.0693:[C4H6+2H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 260.9666177448595 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0145869 0.8966303561862364
0.8145597735268387 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 348.0;696.0;896.0;1224.0;896.0;1672.0;1224.0;448.0;896.0;1224.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c][c]c([c][c])[C][C];101.0578:[C]([C])([C]([c][c])[O])[O];109.0648:[c]1[c][c][c][c]c1[C][O];109.101:[C]([C])[C]([C])c([c])[c][c];121.102:[c]1[c]c([c][c][c]1)[C]([C])[C];153.0899:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];183.1491:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O] 208.14632988 CNP0407109 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;91.0546:[C7H8-H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H6O+2H]+H+;109.101:[C8H12]+H+;121.102:[C9H10+2H]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 259.6225797355534 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0407109 0.8861124599362014
0.8091205052962525 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 696.0;1244.0;1044.0;696.0;1056.0;696.0;1244.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]([C])[C]=[C];79.0527:[C](=[C])[C]([C])[C]=[C];91.0546:[C][C]=[C][C]([C])[C]=[C];109.0648:[C]([C]=[C])C([C])([C])[C]=O;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C][C]=[C][C]([C])[C]=[C][C][C];125.0983:[C](=[C])[C]([C])[C]=[C][C]([C])[O];153.0899:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;183.1491:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O 208.14632988 CNP0114795 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 257.8889355073537 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0114795 0.8944152467646379
0.8020613443742285 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 696.0;1044.0;1144.0;1060.0;708.0;696.0;1056.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:C(#[C])[C]=C([C])[C];79.0527:C(#[C])[C]=C([C])[C];91.0546:C(#C[C][C])[C]=[C][C];109.0648:C(#C[C]([C])[O])[C]=[C][C];109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:C(#C[C]([C])[O])[C]=C([C])[C][C][O];183.1491:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0396277 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H6]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 255.63898697207424 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0396277 0.8841489839066627
0.8015884305213807 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1492.0;1244.0;1044.0;1060.0;348.0;1244.0;1156.0;1060.0;1044.0;1539.0;896.0 2 57.0693:[C]([C])([C])[C];77.0378:[C]1[C]=[C][C][C][C]1;79.0527:[C]1[C]=[C][C][C][C]1;91.0546:[C]1[C]=C([C])[C][C][C]1;101.0578:[C]([C][C])OC([C])=O;109.0648:[C][C]=[C][C][C]O[C][C];109.101:[C]1[C]=[C][C]2[C][C]1[C]2[C];121.102:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0983:[C]1[C]=C([C][C][O])[C][C][C]1;153.0899:[C][C]=C([C][C]OC([C])=O)[C][C];183.1491:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O 208.14632988 CNP0423822 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H10+2H]+H+;121.102:[C9H13]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AWNOGHRWORTNEI 255.48825633393164 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0423822 0.8881353307480111
0.8003130661132961 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 1172.0;808.0;708.0;448.0;1172.0;448.0;808.0;960.0;712.0 2 57.0693:[C]([C])[C][C];77.0378:[C](=[C])[C]=[C][C][C];79.0527:[C](=[C])[C]=[C][C][C];91.0546:[C](=[C][C]=[C])[C][C][C];109.0648:[C](=[C])[C]=[C][C][C]([C])[O];121.102:[C](=[C])[C]=[C][C][C][C]=[C][C];125.0983:[C](=[C])[C]=[C][C][C]([C]=[C])[O];153.0899:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];183.1491:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O] 208.14632988 CNP0308010 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H6-H]+;79.0527:[C6H6]+H+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;121.102:[C9H10+2H]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA QPSDEVHCBILQEK 255.08176265662152 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0308010 0.8794443248299808
0.7929549697827 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 696.0;1244.0;1044.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]=C([C])[C];79.0527:[C](=[C])[C]=C([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0199089 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 252.7365351934228 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0199089 0.8848510840656028
0.7802127265710174 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;708.0;696.0;1903.0;696.0;960.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]C([C])=[C];79.0527:[C](=[C])[C]C([C])=[C];91.0546:[C](=[C][C][C])[C][C][C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0188717 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 248.6752321905611 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0188717 0.875651987701676
0.768642209811069 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;1044.0;696.0;1520.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]C([C])=[C];79.0527:[C](=[C])[C]C([C])=[C];91.0546:[C](=[C][C][C])[C][C][C];109.0648:[C](=[C][C]([C])[O])[C][C]=[C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:[C](=[C])[C](C([C])=[C])[C]([C])[C];125.0983:[C](=[C][C]([C])[O])[C]C([C])=[C];153.0899:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;183.1491:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0167581 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 244.98739060088275 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0167581 0.8762686622779201
0.7683952164692772 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;1044.0;696.0;1520.0;696.0;1044.0;1056.0 2 57.0693:[C]([C])([C])[C];77.0378:[C]([C])=[C]C([C])=[C];79.0527:[C]([C])=[C]C([C])=[C];91.0546:[C]([C][C][C])=[C][C][C];109.0648:[C]([C]C([C])([C])[C]=[C])=O;109.101:[C]([C][C][C])=[C][C]([C])[C];121.102:C([C])(=[C])C(=[C])C([C])([C])[C];125.0983:[C]([C][C]([C])[O])=[C]C([C])=[C];153.0899:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;183.1491:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0111409 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 244.9086670367472 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0111409 0.8764060733142723
0.7677922421516138 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C][C]([C]=[C]C1([C])[C])[O];153.0899:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O] 208.14632988 CNP0130362 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LICNQDPDQQOXCU 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0130362 0.8689505494372584
0.7677922421516138 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C]([C])=[C][C][C]=[C][C];109.0648:[C]([C])=[C]C([C]=[C][C])=O;109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;183.1491:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O 208.14632988 CNP0178691 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0178691 0.8793275728861493
0.7677922421516138 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C]([C])=[C][C][C]=[C][C];109.0648:[C]([C])=[C]C([C]=[C][C])=O;109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C][C]([C]=[C]C1([C])[C])[O];153.0899:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;183.1491:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O 208.14632988 CNP0312260 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NOORESDHJXLGAO 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0312260 0.8783504809096039
0.7657172741229763 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1492.0;1256.0;1060.0;708.0;1320.0;1256.0;1492.0;796.0;1056.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C]C([C])([C])[C]1;91.0546:[C]1[C]=C([C])[C][C][C]1;101.0578:[C]([C])C(=O)O[C][C];109.0648:[C]1[C]=C([C])[C][C]([C]1)[O];109.101:[C][C]=C([C])[C][C]([C])[C];121.102:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0983:[C]([C])[C]1[C]([C]C1([C])[C])[O];153.0899:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1;183.1491:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C] 208.14632988 CNP0123041 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H14O2-H]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 244.05513323490047 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0123041 0.8650180565975399
0.7568127568159781 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1060.0;1244.0;1044.0;1060.0;708.0;696.0;1244.0;960.0;696.0;1044.0 2 57.0693:[C][C][C][C];77.0378:[C](=[C])[C]=C([C])[C];79.0527:[C](=[C])[C]=C([C])[C];91.0546:[C](=[C])[C]=C([C])[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:[C][C]C([C])=[C][C]([C])[C];121.102:[C]1[C]C([C])=[C]C([C])([C])[C]1;125.0983:[C]1[C][C]=[C]C([C])([C])[C]1[O];153.0899:[C](=[C]C([C])=O)[C]C([C])([C])[C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O] 208.14632988 CNP0140238 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 241.2170189188287 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0140238 0.8639174700055444
0.7566792933026494 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 696.0;1856.0;696.0;972.0;1056.0;1504.0;696.0;1056.0;1056.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]([C])([C]([C]=[C])[O])[O];109.0648:[C]1([C])[C][C]=[C][C]([C])O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:[C]([C]=[C][C]([C])[O])[C]([C])[C];153.0899:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];183.1491:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0129625 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 241.17448043024 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0129625 0.8556523777541881
0.7566792933026494 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 696.0;1856.0;696.0;972.0;1056.0;1504.0;696.0;1056.0;1056.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]([C])([C]([C]=[C])[O])[O];109.0648:[C]([C])[C]1[C]=[C][C]([C])O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:[C]([C]=[C][C]([C])[O])[C]([C])[C];153.0899:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;183.1491:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0273065 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 241.17448043024 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0273065 0.8557534363771478
0.7556463879205262 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 348.0;1672.0;1324.0;1584.0;1224.0;1324.0;448.0;1572.0;1224.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];101.0578:c([C])([c][O])[c]O[C];109.0648:[C]([C])[C]c([c][c][O])[c];109.101:[C]([C])[C][C][C]c([c])[c];121.102:[C]([C])[C][C][C]c([c])[c][c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:c1([C])c([c]c([C])[c]c1O[C])[O];183.1491:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C] 208.14632988 CNP0343619 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 240.8452651060306 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0343619 0.8516870872124016
0.7497249311568327 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 696.0;1856.0;696.0;960.0;1392.0;1492.0;696.0;1056.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]=[C][C]([C]([C])[O])[O];109.0648:[C]1=[C][C]C([C])([C]1[C])[O];109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:C(=[C][C][O])([C]([C])[C])[C][C];153.0899:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];183.1491:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C] 208.14632988 CNP0040895 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 238.9579341442691 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0040895 0.8548692591156164
0.7477378727142584 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;1044.0;896.0;1156.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C][C]([C])[O])[C]=[C][C];109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C](=[C])C(=[C][C])C([C])([C])[C];125.0983:[C]1[C]C([C]=[C]C1([C])[C])=O;153.0899:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;183.1491:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0145961 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LWWWERIIOIAWQK 238.32460402447597 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0145961 0.867429056699055
0.7442637198180668 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 348.0;696.0;796.0;1539.0;448.0;696.0;1056.0 2 57.0693:[C]([C])[C][C];91.0546:C([C])(=[C][C])[C][C]=[C];109.0648:C([C])(=[C][C])C([C]=[C])=O;109.101:[C]([C])[C][C][C][C][C]=[C];125.0983:[C]([C])[C][C][C][C]([C]=[C])[O];153.0899:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];183.1491:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O] 208.14632988 CNP0428810 C13H20O2 57.0693:[C4H9]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H12]+H+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 237.21729604460884 57.0693_144.7;91.0546_313.5;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0428810 0.8663344602376992
0.7360792928715003 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 708.0;1539.0;696.0;1451.0;1156.0;1492.0;708.0;1392.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C](=[C][C])[C]([C])[C];101.0578:[C]([C])O[C]([C])[C]=O;109.0648:[C](=[C][C]=O)C([C])([C])[C];109.101:[C]([C])[C]C([C])([C])[C]=[C];121.102:[C]1=[C][C][C]([C])[C]C1([C])[C];125.0983:[C](=[C]C([C][C])=O)[C]([C])[C];153.0899:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;183.1491:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O 208.14632988 CNP0361370 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 234.6086943107856 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0361370 0.8541422566383681
0.7290310644334445 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 696.0;1592.0;1060.0;1604.0;696.0;1504.0;696.0;796.0;1404.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:C([C])([C][C]([C])[O])=O;109.0648:[C]=1[C][C]([C])O[C]([C])[C]1;109.101:[C]([C][C][C])=[C][C]([C])[C];121.102:[C]([C][C][C])=[C]C([C])([C])[C];125.0983:[C]=1[C][C]([C])OC([C])([C])[C]1;153.0899:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;183.1491:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O 208.14632988 CNP0239507 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 232.3622302585152 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0239507 0.8458191223749351
0.7193356973272336 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 696.0;1408.0;696.0;796.0;1256.0;1144.0;696.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C]1[C][C][C][C][C]1;101.0578:[C]([C][C])[C]C(=O)[O];109.101:[C]1[C][C]([C])[C]([C])[C][C]1;121.102:[C]1[C]C(=[C])[C][C][C]1[C][C];125.0983:[C]1[C][C]([C])[C][C][C]1[C]=O;153.0899:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];183.1491:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O] 208.14632988 CNP0351150 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.101:[C8H12]+H+;121.102:[C9H14-H]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 229.27205038294989 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0351150 0.8631029507743324
0.7141518336080896 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1324.0;1584.0;1324.0;1772.0;448.0;1572.0;1584.0 2 57.0693:[C]([C])[C][C];101.0578:[C]([C])c([c][O])[c][O];109.0648:[C]([C])[c]c([c][c][C])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C][c][c][c];125.0983:[C]([C])[C][C][C][C][c][c][O];153.0899:[C]([C])c1c([c]c([C])[c]c1[O])[O];183.1491:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O] 208.14632988 CNP0155444 C13H20O2 57.0693:[C4H9]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA XPKLONXIXRADCG 227.61981058974908 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0155444 0.8303770125908609
0.713141682108895 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 696.0;1492.0;1144.0;1320.0;1308.0;1539.0;696.0;696.0;1392.0 2 57.0693:[C][C][C][C];79.0527:[C]([C])[C]([C])[C]=[C];91.0546:[C]1[C][C][C]=[C][C]1[C];109.0648:[C]1[C]C([C]=[C][C]1[C])=O;109.101:[C]([C][C][C])[C]([C])[C]=[C];121.102:[C]1[C][C]([C])[C]([C])[C][C]1[C];125.0983:[C]1[C][C]C([C])([C][C]1[C])[O];153.0899:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;183.1491:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O] 208.14632988 CNP0207098 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 227.29784755318863 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0207098 0.8496625139085917
0.7124242214293932 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1256.0;1244.0;1044.0;1144.0;1044.0;796.0;1244.0;1044.0;1044.0;1056.0 2 57.0693:[C]([C])[C][C];77.0378:[C]=1[C][C][C]([C])[C]1;79.0527:[C]=1[C][C][C]([C])[C]1;91.0546:[C]=1[C][C]([C])[C]([C])[C]1;109.0648:C([C])(C([C])=[C][C][C])=O;109.101:[C]1[C][C][C]([C])[C]([C])[C]1;121.102:[C]([C])C1([C])[C]=[C][C][C]1[C];125.0983:[C]1[C][C][C]([C])[C]([C])[C]1[O];153.0899:[C]([C][C][C]C(=[C])C([C])=O)[C][O];183.1491:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O] 208.14632988 CNP0293084 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 227.0691731225025 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0293084 0.8505922155249998
0.7119332804518068 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 696.0;348.0;1256.0;1144.0;696.0;1439.0;1244.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])[C][C]O[C]=O;109.0648:C(#[C])[C]O[C][C][C][C];109.101:[C]([C][C]([C])[C])[C][C][C];125.0983:[C]([C])[C]([C]([C])[C])[C]([C])[O];153.0899:C(#[C])C(=O)O[C][C]([C])[C]([C])[C];183.1491:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O 208.14632988 CNP0028008 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;125.0983:[C8H15O-2H]+;153.0899:[C9H12O2]+H+;183.1491:[C11H19O2]+ UHFFFAOYSA YWLLXHWMXNPEPY 226.91269674441304 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0028008 0.8342304058418665
0.7080106413294234 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 1144.0;1156.0;696.0;696.0;696.0;1244.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];79.0527:[C]1([C][C][C][C]1)[C];91.0546:[C](=[C])[C]1[C][C][C][C]1;109.0648:[C]([C][C]=O)[C]([C])[C]=[C];109.101:C1(=[C])[C][C][C]C1([C])[C];121.102:C1(=[C])[C]2[C][C]([C][C]2)[C]1[C];125.0983:[C](=[C])[C]1[C][C][C][C]1[C][O];153.0899:[C]([C][C]=O)[C]([C])[C][C][C][C][O];183.1491:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1 208.14632988 CNP0273182 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H11+H]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H15O2-2H]+;183.1491:[C11H18O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 225.66244388216407 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0273182 0.8555942848960263
0.7063804496224436 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 696.0;696.0;1416.0;1044.0;1504.0;696.0;1408.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])([C][C]1[C]O1)[O];109.0648:[C]([C])C([C])([C])[C]1[C]O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C](=[C])[C]([C])[C]C([C])([C])[C];125.0983:[C][C]=[C][C]([C])O[C]([C])[C];153.0899:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;183.1491:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2 208.14632988 CNP0215079 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 225.14285699586708 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0215079 0.8265141482870989
0.7044932152013658 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 448.0;1291.0;1091.0;348.0;348.0;796.0;1091.0 2 57.0693:C([C])([C])=[C];79.0527:C([C])([C])=[C][C][C];109.0648:[C]([C][C]C([C])=O)=[C][C];109.101:[C]([C][C][C][C])=C([C])[C];121.102:C([C])([C])=[C][C][C]C([C])=[C];125.0983:[C]([C][C]C([C])=O)=C([C])[C];153.0899:[C]([C][C]C([C])=O)=C([C])[C][C]=O 208.14632988 CNP0179349 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H13O2]+ UHFFFAOYSA NUIWGACHQJGHHS 224.54134353437547 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0179349 0.8316612987946824
0.7028524246786089 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 1144.0;1244.0;696.0;808.0;696.0;1156.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]([C])[C]=[C];91.0546:[C]1[C][C]([C]=[C])[C][C]1;109.0648:[C]([C][C]=O)[C]([C])[C]=[C];109.101:[C]1[C][C]C(=[C])[C]([C])[C]1;121.102:[C]1[C][C]2C(=[C])[C]([C])[C]1[C]2;125.0983:[C]1[C][C]([C]=[C])[C]([C]1)O[C];153.0899:[C]([C][C]=O)[C]([C])[C]([C])[C]O[C];183.1491:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C] 208.14632988 CNP0089552 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H11+H]+H+;121.102:[C9H11+H]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H15O2-2H]+;183.1491:[C11H18O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 224.01837851428937 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0089552 0.8439012576707596
0.7017203685990745 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 348.0;448.0;1224.0;348.0;1684.0;796.0;908.0;1584.0 2 77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];101.0578:[C]([C])O[C]([C])O[C];109.0648:[c]([c])c([c][c])[C][C][O];125.0983:[c]([c])c([c])[C][C]O[C][C];153.0899:[c]1[c][c][c]c([c]1)[C][C]O[C][O];183.1491:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c] 208.14632988 CNP0053733 C13H20O2 77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H7]+;101.0578:[C5H10O2-H]+;109.0648:[C7H8O]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H10O2+2H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 223.65756113866388 77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0053733 0.8174580600622562
0.6981968088445734 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 696.0;696.0;1416.0;1404.0;1404.0;696.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])OC([C])([C])[O];109.0648:[C](=[C])[C]([C])O[C]([C])[C];109.101:[C]([C]=[C])C([C])([C])[C][C];121.102:[C](=[C])[C]([C])[C]C([C])([C])[C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;183.1491:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2 208.14632988 CNP0269169 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H8O2]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 222.5345058356072 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0269169 0.8217987770788876
0.6970403619985214 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 696.0;1244.0;1060.0;1091.0;696.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C]C([C])=[C];109.0648:C([C])(=[C]C([C])=O)[C][C];109.101:C([C])(=[C])[C]([C])[C]([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C]([C]C([C])=O)[C]C([C])=[C];153.0899:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;183.1491:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0205660 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 222.16591445255975 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0205660 0.8494534863895437
0.6951200955198176 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 696.0;1244.0;1060.0;1091.0;896.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];109.0648:[C]([C]C([C])=O)[C]=[C][C];109.101:[C]([C])=C([C])C([C])([C])[C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C]C([C]=[C]C1([C])[C])=O;153.0899:[C]([C]C([C])=O)[C]=C([C])C([C])=O;183.1491:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0347534 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 221.5538727667517 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0347534 0.846854402175696
0.6950698073423821 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 696.0;1244.0;1144.0;1539.0;696.0;696.0;796.0;796.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C][C]([C])[C]1[C];109.0648:[C]1([C]C([C])([C])[C]1)[C]=O;109.101:[C][C][C]1[C][C]C1([C])[C];121.102:[C]1([C]C([C])([C])[C]1[C])[C][C];125.0983:[C]1([C]C([C])([C])[C]1[C])[C]=O;153.0899:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;183.1491:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1 208.14632988 CNP0104239 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NETQOOYQUZAJCL 221.53784454294265 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0104239 0.8389910138965299
0.6910466846306208 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1784.0;1584.0;1772.0;1672.0;1684.0;1772.0;448.0;1324.0 2 57.0693:[C]([C])[C][C];77.0378:[C]([C])[C][c][c][c];79.0527:[C]([C])[C][c][c][c];91.0546:[C]([C])[C]c([c])[c][c];101.0578:[C]([C])c([c][O])[c][O];109.0648:[C]([C])[C]c([c])[c][c][O];125.0983:[C]([C])[C][c][c]c([c][C])[O];153.0899:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];183.1491:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O] 208.14632988 CNP0108782 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H8-H]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H10O-H]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 220.2555647999868 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0108782 0.813738218579067
0.682874523330091 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 348.0;1672.0;1772.0;1584.0;1572.0;448.0;1572.0;1324.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];109.0648:[C]([C])[C][c][c]c([c])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C][c][c][c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:[C]([C])c1[c]c([c]c([c]1)O[C])[O];183.1491:[C]([C])[C][C][C][c][c]c([c][c][O])O[C] 208.14632988 CNP0218693 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H14-H]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 217.6508724645523 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0218693 0.8102279230615961
0.6782287413924504 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 348.0;1672.0;1772.0;1672.0;1572.0;448.0;1572.0;1572.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];109.0648:[C]([C])[C][c][c]c([c])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C]c([c])[c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];183.1491:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O] 208.14632988 CNP0275449 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA QENPJKGENOZEEJ 216.1701341188361 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0275449 0.809086801948371
0.6767844894728139 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 696.0;1868.0;1060.0;1451.0;696.0;696.0;1044.0;1404.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C][C]([C])[C];109.0648:[C]1[C][C]([C])O[C]1[C]=[C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C]1[C][C]([C])O[C]1C([C])=[C];153.0899:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;183.1491:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O 208.14632988 CNP0282323 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 215.7098113514343 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0282323 0.8186936879989704
0.6699095547773509 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 696.0;1308.0;1144.0;1144.0;1856.0;696.0;1044.0;1408.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C]=O)[C][C][C][O];109.0648:[C]1([C])[C]=[C][C][C]1[C][O];109.101:[C]([C][C][C])[C][C]([C])[C];121.102:[C]1[C][C][C][C][C]1[C]([C])[C];125.0983:[C][C][C]1[C]=[C][C][C]1[C][O];153.0899:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];183.1491:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O] 208.14632988 CNP0138974 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H9O]+;109.101:[C8H14-H]+;121.102:[C9H14-H]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 213.5185807761489 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0138974 0.8251610040948596
0.6688337349943427 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 696.0;1060.0;1404.0;1404.0;1404.0;696.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C][C]C([C])(O[C])[O];109.0648:[C][C][C]([C])O[C][C]=[C];109.101:[C]([C][C][C]([C])[C])=[C][C];121.102:[C]([C])C([C])([C])[C]([C])[C]=[C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;183.1491:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2 208.14632988 CNP0156797 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H9O2]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 213.1756874533105 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0156797 0.804649512787656
0.6554549505452426 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 696.0;1060.0;1516.0;696.0;696.0;796.0;1416.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]1[C]=C([C])O[C]1[C][C];109.101:[C]([C]=[C][C])[C][C]([C])[C];121.102:[C]([C]=[C][C])[C]C([C])([C])[C];125.0983:[C]1[C]=C([C])O[C]1[C]([C])[C];153.0899:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;183.1491:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O 208.14632988 CNP0003420 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 208.91150126920496 57.0693_144.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0003420 0.8074820329459561
0.6518090886565586 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 708.0;1224.0;2275.0;1703.0;2132.0;708.0;708.0;1268.0 2 57.0693:[C]([C])([C])[C];101.0578:[c]([C])o[c][C]([C])[O];109.0648:[c]1[c]c([C])oc1[C][C];109.101:[C]([C][C][C]([C])[C])[C][C];121.102:[C]([C][C][C]([C])[C])[C]([C])[c];125.0983:[C]1[C][C]([C][C])OC1([C])[c];153.0899:[c]1[c]c([C])oc1C([C])([C][C])[O];183.1491:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C] 208.14632988 CNP0359289 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 207.74946491575065 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0359289 0.7895008170718643
0.642166299378794 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 348.0;720.0;920.0;1224.0;1572.0;448.0;1572.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;109.0648:[C]([C])[C]Oc([c])[c][c];125.0983:[C]([C])[C][C][C][C]O[c][c];153.0899:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];183.1491:[C]([C])[C][C][C][C][C]O[c][c][c][c][O] 208.14632988 CNP0305639 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;109.0648:[C7H9O]+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 204.6760430386794 57.0693_144.7;77.0378_137.8;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0305639 0.7891727521973217
0.639469578444337 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1144.0;1408.0;1144.0;696.0;1244.0;1439.0;1044.0;796.0 2 57.0693:[C]([C])[C][C];79.0527:[C]1[C][C]([C][C]1)[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];109.101:[C]1[C][C][C][C]1[C]([C])[C];121.102:[C]1[C][C]2[C][C]1[C]([C])C2=[C];125.0983:[C]([C])O[C][C]=[C][C]([C])[C];153.0899:[C]([C])OC([C]=[C][C]([C][C])[C])=O;183.1491:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O 208.14632988 CNP0048639 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 203.8165239848484 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0048639 0.7921478604626951
0.6340710281396046 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;1592.0;1508.0;1144.0;1492.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][C]=[C];101.0578:[C]([C])[C]([C][C]=O)[O];109.0648:[C]([C])([C])[C][C]=[C][C]=O;109.101:[C]([C])[C]([C]([C])[C])[C]=[C];125.0983:[C]1[C][C]([C])[C](C(=[C])[C]1)[O];153.0899:[C][C][C]([C])C1([C]C([C]=[C]1)=O)[O];183.1491:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O] 208.14632988 CNP0184417 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 202.0958576783375 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0184417 0.8009319506023611
0.6318301580967263 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 708.0;2032.0;1455.0;2144.0;1572.0;708.0;708.0;1268.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C]([C])[c][c];109.0648:c1([C])[c]c([c]o1)[C][C];109.101:[C]([C][C][C]([C])[C])[C][C];121.102:[C]([C][C][C]([C])[C])[C]([C])[c];125.0983:[C]1[C][C]([C][C])OC1([C])[c];153.0899:[C]([C])C([C])(c1[c]c([C])o[c]1)[O];183.1491:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o 208.14632988 CNP0174253 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 201.38163082809024 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0174253 0.7789743344948213
0.630564421162215 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 696.0;1903.0;1324.0;1803.0;896.0;896.0;696.0;1291.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][c][c];109.0648:c1([C])[c]c([C][C])o[c]1;109.101:[C]([C][C][C])[C][C]([C])[C];121.102:[C]([C])([C])[C]([C])[c][c][c][C];125.0983:[C]([C])[C]c1[c]c([C])[c]o1;153.0899:[C]([C]C([C])=O)[C]c1[c][c][c]o1;183.1491:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c] 208.14632988 CNP0173706 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H14-H]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H10O2+2H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NCBKUTILUODENZ 200.9782056911214 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0173706 0.7838545512450125
0.614650716987549 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 348.0;908.0;1680.0;1291.0;448.0;348.0;1555.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][C]=[C];91.0546:[C](C#C[C])[C]([C])[C];109.0648:[C](C#C[C]=O)[C]([C])[C];109.101:[C](C#C[C][C])[C]([C])[C];125.0983:[C]([C])([C])[C]C(=[C][C][C])[O];153.0899:C(#[C])C([C]=C([C][C]([C])[C])[O])=O 208.14632988 CNP0340986 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H10+2H]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H11O2+H]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 195.90607094392337 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0340986 0.770935806212599
0.6096467074846396 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1144.0;1244.0;1044.0;1144.0;348.0;1144.0;1492.0;896.0 2 57.0693:[C]([C])[C][C];77.0378:[C]1[C][C]2[C]([C]1)[C]2;79.0527:[C]1[C][C]2[C]([C]1)[C]2;101.0578:[C]([C]C(=O)O[C])[C];109.101:[C]12[C][C]3[C]([C]1)C3([C])[C]2;121.102:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];153.0899:[C]([C]C(=O)O[C])C([C])([C])[C][C];183.1491:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1 208.14632988 CNP0171293 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;101.0578:[C5H7O2+H]+H+;109.101:[C8H10+2H]+H+;121.102:[C9H13]+;153.0899:[C9H14O2-H]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA IAFZDECXSSLOPI 194.3111556309052 57.0693_144.7;77.0378_137.8;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0171293 0.7961678180636199
0.6084547753556415 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 696.0;1156.0;1268.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]([C])C1([C])[C]([C]=[C])O1;121.102:[C]1[C][C][C]([C])[C]C1([C])[C];125.0983:[C]1[C][C]C2([C])[C]([C]1[C])O2;153.0899:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;183.1491:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O] 208.14632988 CNP0197012 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H9O]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 193.9312541132298 57.0693_144.7;109.0648_158.5;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0197012 0.7713961296075902
0.5948309182982344 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1408.0;1492.0;696.0;1244.0;1416.0;1392.0;796.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C][C]([C][C]1)[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];109.101:[C]1[C][C][C][C]1[C]([C])[C];121.102:[C]1[C][C]2[C][C]1[C]([C])C2=[C];125.0983:[C]([C])O[C][C]=[C][C]([C])[C];153.0899:[C]1[C]O[C]([C]=C([C])[C]([C])[C])O1;183.1491:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C] 208.14632988 CNP0068469 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 189.5889565555222 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0068469 0.76349169250597
0.587273365080055 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 696.0;1156.0;1492.0;1392.0;696.0;796.0;1492.0 2 57.0693:[C]([C][C])[C];79.0527:[C]1[C][C][C][C][C]1;109.0648:[C]1[C][C][C]C([C]1[C])=O;109.101:[C]([C][C])[C][C][C][C][C];125.0983:[C]([C])[C]C([C][C])([C][C])[O];153.0899:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;183.1491:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O] 208.14632988 CNP0362463 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PDLKQXJZJXLNBA 187.1801567022014 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0362463 0.7896743220807358
0.5803570683838235 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1144.0;1856.0;1144.0;696.0;1244.0;1044.0;796.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C][C])[C]([C])[C];91.0546:[C]1[C][C][C]=[C][C]1[C];109.101:[C]1[C][C]C([C])([C])[C]1[C];121.102:[C]1[C][C]2[C]=[C]C1([C])[C]2[C];153.0899:[C]([C])OC([C]=[C][C]([C])[C][C])=O;183.1491:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O 208.14632988 CNP0352084 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 184.97574292085605 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0352084 0.763689445618815
0.5709359669450828 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 1144.0;1492.0;696.0;1392.0;1392.0;1144.0;1392.0 2 57.0693:[C]([C])[C][C];79.0527:[C](=[C])[C][C][C][C];101.0578:[C]([C])[C][C]([O])O[C];109.101:[C]([C])[C]([C])C(=[C])[C][C];121.102:[C]([C])C([C])([C]=[C])[C][C][C];153.0899:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];183.1491:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C] 208.14632988 CNP0095832 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;101.0578:[C5H8O2]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 181.9729790489232 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0095832 0.7501789368589216
0.5708793729674883 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 696.0;1144.0;1044.0;696.0;1416.0;1044.0 2 57.0693:[C]([C])([C])[C];109.0648:C1([C][C]([C])[C][C]1[C])=O;109.101:[C]1[C][C][C]([C])[C][C]1[C];125.0983:[C]([C][C])C([C])([C])[C][C]=O;153.0899:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;183.1491:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O 208.14632988 CNP0343774 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 181.95494099335244 57.0693_144.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0343774 0.7602017767551484
0.564298981054363 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 696.0;1244.0;1244.0;696.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])[C][C]([C])[C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:[C](=[C])[C]([C][C])[C]([C])[C];121.102:[C](=[C])[C]([C]([C])[C])[C]([C])[C];125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O 208.14632988 CNP0133015 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+ UHFFFAOYSA LFINYQLDKKVZCA 179.85758929531863 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0133015 0.766213042709497
0.5569562326325727 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 696.0;1404.0;1392.0;696.0;796.0;1504.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]1[C]C2([C])[C]([C])[C]1O2;109.101:[C]([C])C([C])([C])[C][C][C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;183.1491:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C] 208.14632988 CNP0340681 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 177.51725363233788 57.0693_144.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0340681 0.7531339999136688
0.5532958726404549 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 696.0;1539.0;1291.0;696.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C][C][C])[C][C];109.0648:[C](=[C])[C]C([C]([C])[C])=O;109.101:[C](=[C])[C][C]C([C])([C])[C];121.102:[C]1([C])[C]C([C])([C])[C][C][C]1;125.0983:[C]1[C]C([C])([C])[C][C]C1=O;153.0899:[C](=[C]C([C])=O)[C]([C])C([C][C])=O 208.14632988 CNP0278462 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+ UHFFFAOYSA JWDKMWGLQKDKBL 176.35059633498594 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0278462 0.7575053556585747
0.5514066044345141 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 696.0;1156.0;1404.0;1404.0;696.0;796.0 2 57.0693:[C]([C][C])[C];79.0527:[C]1[C][C][C][C][C]1;109.0648:[C]1[C][C]C2([C])[C]([C]1)O2;125.0983:[C]1[C][C][C]([C]([C]1)[O])[C][C];153.0899:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];183.1491:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O] 208.14632988 CNP0370971 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H10O-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OCNPBDJCVJYMKL 175.74843465038052 57.0693_144.7;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0370971 0.7381899328174115
0.5416655066341344 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;1592.0;1508.0;1144.0;696.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C][C][C]([C])[C]=[C];109.0648:[C][C][C]([C])[C]=[C][C]=O;125.0983:[C]1[C][C]([C])C(=[C])[C]([C]1)[O];153.0899:[C]([C])([C])[C]C1([C]C([C]=[C]1)=O)[O];183.1491:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O] 208.14632988 CNP0365023 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 172.64367914613936 57.0693_144.7;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0365023 0.7462321258430682
0.5402611296769602 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;1160.0;348.0;896.0;796.0;796.0 2 57.0693:[C]([C])([C])[C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:[C]([C]=[C][C])[C][C]([C])[C];121.102:[C]([C]=[C][C])[C]([C])[C]([C])[C];125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O 208.14632988 CNP0358295 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;121.102:[C9H15-2H]+;125.0983:[C8H13O]+;153.0899:[C9H10O2+2H]+H+ UHFFFAOYSA FPHKZXINTNYLBB 172.19606562483315 57.0693_144.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 6 39 819 819_CNP0358295 0.7327451013940667
0.5336693668523954 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1263.0;710.0;1158.0;958.0;1406.0 2 70.0642:[C]([C][C])[C][N];109.0648:[C]([C])[C]1[C][N]C(=[N])[N]1;125.0983:[C]1[C][C]N2C(=[N])[N][C][C]12;153.0899:[C]1[C][C]N2C(=[N])[N][C](C12[N])[N];183.1491:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N] 208.143644512 CNP0434770 C9H16N6 70.0642:[C4H7N]+H+;109.0648:[C5H8N3-H]+;125.0983:[C6H8N3+2H]+H+;153.0899:[C6H10N5]+H+;183.1491:[C8H15N5+H]+H+ UHFFFAOYSA UXVCMBXACNBHPH 170.0950897049094 70.0642_378.9;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 5 39 819 819_CNP0434770 0.7918718201220479
1.0 InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17) 1225.0;2343.0;1773.0;1935.0;1573.0;1772.0;348.0;348.0;348.0;448.0;2342.0;1936.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([C][C][C][O])[c];91.0545:[c]1[c][c]c([c])[c][c]1;94.0293:[c]([C][C]C(=[N])[O])[c];103.0548:[c]1[c][c]c([c][C])[c][c]1;120.0805:[c]([c])c1c([c])c([C])[c]n1;128.05:[C]1([C])C(=N[C]C(=N1)[O])[O];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.069:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0825:[c]1[c][c]c2c([C])[c]nc2[c]1;136.0759:c1([C][C][C][O])[c]n[c]c1[c];170.0614:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 243.100776656 CNP0362548 C13H13N3O2 77.0371:[C6H4]+H+;79.0231:[C5H5O-2H]+;91.0545:[C7H4+2H]+H+;94.0293:[C5H5NO-H]+;103.0548:[C8H6]+H+;120.0805:[C8H7N+2H]+H+;128.05:[C5H7N2O2]+H+;130.0654:[C9H8N]+;131.069:[C9H8N]+H+;132.0825:[C9H8N+H]+H+;136.0759:[C8H7NO+2H]+H+;170.0614:[C11H9NO-H]+ UHFFFAOYSA IFQZEERDQXQTLJ 134.8371029396619 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 12 12 309 309_CNP0362548 1.0
0.781204538833282 InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17) 1225.0;1773.0;2077.0;1213.0;1672.0;348.0;696.0;796.0;896.0;2032.0;1421.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c]c([c])[c][c]1;94.0293:[C]([C])([c])[C]O[C]=[N];103.0548:[C]([C])[C](C(=[N])[O])[O];120.0805:[c]([c])c1[c]c([c]n1)[C][C];128.05:[C]([C])[C]1C(=NC(=[N])O1)[O];130.0654:[c]1[c][c]c2c([c]nc2[c]1)[C];131.069:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0825:[c]1[c][c]c2c([c]nc2[c]1)[C];136.0759:[C]([C])(c1[c]n[c]c1[c])[C][O];170.0614:[c]1[c][c]c2c([c]nc2[c]1)[C][C][C][O] 243.100776656 CNP0082118 C13H13N3O2 77.0371:[C6H4]+H+;91.0545:[C7H4+2H]+H+;94.0293:[C5H6NO-2H]+;103.0548:[C4H6NO2+2H]+H+;120.0805:[C8H8N+H]+H+;128.05:[C5H7N2O2]+H+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;132.0825:[C9H7N+2H]+H+;136.0759:[C8H8NO+H]+H+;170.0614:[C11H9NO-H]+ UHFFFAOYSA JMQXZRUQJGJVSC 105.33535681959434 77.0371_10.7;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 11 12 309 309_CNP0082118 0.7664052545786083
0.711960351306246 InChI=1S/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3 1673.0;2285.0;1225.0;2034.0;2142.0;753.0;653.0;753.0;958.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]1[c]c([c]n1)[n];91.0545:[c]1[c]c([C])[c][c][c]1;94.0293:[c]1[c][c]c(c=O)n1;103.0548:c([C])([c])[c]c([c][c])[c];128.05:[c]1[c]c([C])[c]c2c1n[c][c]2;130.0654:[c]1[c]c([C])[c]c2c1n[c][c]2;131.069:[c]1[c]c([C])[c]c2c1n[c][c]2;170.0614:[c]1[c]c([C])[c]c2c1n[c]c2n[c][n] 243.100776656 CNP0296088 C13H13N3O2 77.0371:[C6H3+H]+H+;79.0231:[C4HN2+H]+H+;91.0545:[C7H6]+H+;94.0293:[C5HNO+2H]+H+;103.0548:[C8H6]+H+;128.05:[C9H7N-H]+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;170.0614:[C10H8N3]+ UHFFFAOYSA CHRAWEFLKTTWJI 95.99867117803814 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 9 12 309 309_CNP0296088 0.7178164825797233
0.6055678684191057 InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15) 1080.0;1068.0;908.0;1058.0;1158.0;448.0 2 79.0231:[C]1([C])[C][N][C]=N1;103.0548:[C]([C][C][C][S])[C];128.05:[C]12[C]S[C][C]1[N][C]=N2;130.0654:[C]([C])[C]1[C]([C][C]S1)[N];131.069:[C]([C])[C]1[C]([C][C]S1)[N];170.0614:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O] 243.104147784 CNP0318325 C10H17N3O2S 79.0231:[C4H4N2-H]+;103.0548:[C5H9S+H]+H+;128.05:[C5H5N2S+2H]+H+;130.0654:[C6H10NS+H]+H+;131.069:[C6H10NS+2H]+H+;170.0614:[C7H11N2OS-H]+ UHFFFAOYSA XFLVBMBRLSCJAI 81.65301701097859 79.0231_10.2;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 6 12 309 309_CNP0318325 0.6331570484535773
0.5469183086403115 InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16) 1168.0;796.0;1573.0;1001.0;1616.0;1516.0;1416.0;1416.0;1324.0;1373.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:c1([C])[c]n[c]n1;91.0545:[c]1[c]c([c][c][c]1)[C];94.0293:c1([c]n[c]n1)[C][N];120.0805:[c]1[c]c([c][c][c]1)[C][N][C];130.0654:[c]1[c]c([c][c][c]1)[C][N][C][C];131.069:[c]1[c]c([c][c][c]1)[C][N][C][C];132.0825:[c]1[c]c([c][c][c]1)[C][N][C][C];136.0759:[C]1[C]c2c([C]([c])[N]1)n[c]n2;170.0614:[c]1[c]c([c][c][c]1)[C](c2[c]n[c]n2)[N] 243.100776656 CNP0392674 C13H13N3O2 77.0371:[C6H3+H]+H+;79.0231:[C4H4N2-H]+;91.0545:[C7H4+2H]+H+;94.0293:[C4H4N3]+;120.0805:[C8H7N+2H]+H+;130.0654:[C9H9N-H]+;131.069:[C9H9N]+;132.0825:[C9H9N]+H+;136.0759:[C7H8N3+H]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA UIXFLQKJUPTGRF 73.74488028171946 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;120.0805_16.8;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 10 12 309 309_CNP0392674 0.6084490458526453
0.5400955381307411 InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18) 696.0;696.0;1814.0;1878.0;1934.0;1570.0;2342.0;2034.0;653.0;1834.0;1366.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c]c([C])[c][c]1;94.0293:[C]([C])([C])n([c])c=O;103.0548:[c]([c])c([C])c([c][c])-[c];120.0805:[c][c][c][c][C]C([C])([C])[n];128.05:[C]([C])([C])nc(n[c][O])=O;130.0654:[c]([c])c-1[c][C]C([C])([C])n[c]1;131.069:c1([c])[C]C([C])([C])nc(-[c]1)[n];132.0825:[c]1[c][c]c([C][C]([C])[C])[c][c]1;136.0759:[c]([c])[c][C]C([C])([C])nc=O;170.0614:[c]1[c][c]c2[C][C]([C])n([c]-c2[c]1)c=O 243.100776656 CNP0369133 C13H13N3O2 77.0371:[C6H4]+H+;91.0545:[C7H6]+H+;94.0293:[C5H6NO-2H]+;103.0548:[C8H6]+H+;120.0805:[C8H11N-H]+;128.05:[C5H7N2O2]+H+;130.0654:[C9H10N-2H]+;131.069:[C8H9N2-2H]+;132.0825:[C10H12]+;136.0759:[C8H10NO]+;170.0614:[C11H9NO-H]+ UHFFFAOYSA ZNWUQLKQBLAZQB 72.82491767218681 77.0371_10.7;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 11 12 309 309_CNP0369133 0.5985231658350209
0.5236917156034762 InChI=1S/C13H13N3O2/c1-9-2-4-10(5-3-9)15-13-7-6-11(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3 653.0;1729.0;305.0;1324.0;1629.0;1324.0;1224.0;1224.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:c([c])(c([c])[N])[N];91.0545:[c]1[c]c([C])[c][c][c]1;120.0805:[c]1[c]c([C])[c][c]c1[N][c];128.05:[c]([c]c([c][N])[N])N(=O)=O;130.0654:[c]1[c]c([C])[c][c]c1[N][c][c];131.069:[c]1[c]c([C])[c][c]c1[N][c][c];132.0825:[c]1[c]c([C])[c][c]c1[N][c][c] 243.100776656 CNP0281878 C13H13N3O2 77.0371:[C6H4]+H+;79.0231:[C4H5N2-2H]+;91.0545:[C7H7]+;120.0805:[C8H8N+H]+H+;128.05:[C4H4N3O2+H]+H+;130.0654:[C9H9N-H]+;131.069:[C9H9N]+;132.0825:[C9H9N]+H+ UHFFFAOYSA YBHGFNALXQJNRK 70.61307376547406 77.0371_10.7;79.0231_10.2;91.0545_16.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 8 12 309 309_CNP0281878 0.5903824679477867
0.4935923142759257 InChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h7H,4-5H2,1-3H3,(H3,11,13,16) 1071.0;1013.0;1213.0;1509.0;1321.0 2 94.0293:C([C])([C][C][C]=O)=[N];128.05:C([C])([C][C]C(=O)[O])=N[N];130.0654:C([C])([C][C]C(=O)[O])=N[N];131.069:C([C])([C][C])=N[N][C][S];170.0614:C([C])([C][C]([C])[C]=O)=N[N][C][S] 243.104147784 CNP0164731 C10H17N3O2S 94.0293:[C5H6NO-2H]+;128.05:[C5H7N2O2]+H+;130.0654:[C5H7N2O2+2H]+H+;131.069:[C5H8N2S+2H]+H+;170.0614:[C7H10N2OS]+ UHFFFAOYSA GVWJKWINDZCJTD 66.55455769024894 94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 5 12 309 309_CNP0164731 0.5687486783677302
0.4865614572593417 InChI=1S/C18H13N/c1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16/h1-12,19H 348.0;1324.0;1224.0;1224.0;1324.0;2549.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c][c]c([c]1)-[c];103.0548:[c]1[c][c][c]c([c]1)-[c][c];128.05:[c]1[c][c]c2c([c])[c]nc2[c]1;130.0654:[c]1[c][c]c2c([c])[c]nc2[c]1;131.069:[c]([c])[c]c([c][c])-c([c])[c][n] 243.104799416 CNP0095267 C18H13N 77.0371:[C6H5]+;91.0545:[C7H5+H]+H+;103.0548:[C8H6]+H+;128.05:[C9H6N]+;130.0654:[C9H6N+H]+H+;131.069:[C9H7N+H]+H+ UHFFFAOYSA FBTOLQFRGURPJH 65.60653729894976 77.0371_10.7;91.0545_16.8;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4 6 12 309 309_CNP0095267 0.5766221434248541
0.4687524377655593 InChI=1S/C13H13N3O2/c1-17-11-7-10(9-15-18-2)16-13(8-11)12-5-3-4-6-14-12/h3-9H,1-2H3 448.0;1773.0;1447.0;1585.0;1785.0;1672.0;2649.0;1546.0 2 77.0371:[c]1[c][c][c]n[c]1;79.0231:[c][c]c([c])O[C];94.0293:[c]([c][c]O[C])[C]=[N];128.05:[c]1[c][c]c(-[c][c][c][c])n[c]1;130.0654:[c]1[c][c]c(-[c][c][c][c])n[c]1;131.069:[c]1[c][c]c(-[c]n[c][c])n[c]1;136.0759:[c]([c])nc([c])-[c][c][c]O[C];170.0614:[c]1[c][c]c(-c([c])nc([c])[C]=[N])n[c]1 243.100776656 CNP0077764 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C5H5O-2H]+;94.0293:[C5H4NO]+;128.05:[C9H5N]+H+;130.0654:[C9H5N+2H]+H+;131.069:[C8H5N2+H]+H+;136.0759:[C8H7NO+2H]+H+;170.0614:[C10H6N3+H]+H+ UHFFFAOYSA WOCWELSPPBUMDA 63.205220704212174 77.0371_10.7;79.0231_10.2;94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;136.0759_16.8;170.0614_14.4 8 12 309 309_CNP0077764 0.5668393022448592
0.4533462727418817 InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18) 448.0;1685.0;696.0;1585.0;1785.0;1529.0;1584.0 2 77.0371:[c]1[c][c][c]n[c]1;79.0231:[C]([C])=N[C][c][n];94.0293:[c]1[c]c([c][c]n1)[O];128.05:[c]1[c][c]c(-[c][c][c][c])n[c]1;130.0654:[c]1[c][c]c(-[c][c][c][c])n[c]1;131.069:[c]1[c][c]c(-[c]n[c][C])n[c]1;170.0614:[c]1[c][c]c(-[c]n[c][C]N=[C][C])n[c]1 243.100776656 CNP0190832 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C4H4N2-H]+;94.0293:[C5H3NO]+H+;128.05:[C9H5N]+H+;130.0654:[C9H5N+2H]+H+;131.069:[C8H6N2]+H+;170.0614:[C10H8N3]+ UHFFFAOYSA IXDVQWRMMLGZLB 61.12789804500914 77.0371_10.7;79.0231_10.2;94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 7 12 309 309_CNP0190832 0.5652041956785059
0.4092816216592077 InChI=1S/C18H13N/c19-18-11-14-9-12-5-1-2-6-13(12)10-17(14)15-7-3-4-8-16(15)18/h1-11H,19H2 1224.0;1324.0;1224.0;2448.0;2448.0;2448.0;2548.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c][c]c([c]1)[c];103.0548:[c]1[c][c]c([c])c([c]1)[c];128.05:[c]([c])c1c([c])[c][c][c]c1[N];130.0654:[c]1[c][c]c(c([c]1)[c][N])[c][c];131.069:[c]([c][c])[c][c]c([c][c][c])[N];132.0825:[c]([c][c])[c][c]c([c][c][c])[N] 243.104799416 CNP0277783 C18H13N 77.0371:[C6H4]+H+;91.0545:[C7H5+H]+H+;103.0548:[C8H6]+H+;128.05:[C9H6N]+;130.0654:[C9H7N]+H+;131.069:[C9H8N]+H+;132.0825:[C9H8N+H]+H+ UHFFFAOYSA DKHRIQWFPJKAMQ 55.18634815097434 77.0371_10.7;91.0545_16.8;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 7 12 309 309_CNP0277783 0.5273611550428208
0.4027899816931459 InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3 2241.0;2142.0;2184.0;2242.0;2239.0;2139.0;2239.0;2339.0 2 77.0371:[c]([C])[c][c]n[c];91.0545:c([C])([c][c][C])[c][c];94.0293:c([C])([c])n[c]o[c];120.0805:c([C])([c][c][C])[c][c]n[c];128.05:c1([C])[c]c([C])n[c]c1[c][c];130.0654:c1([C])[c]c([C])n[c]c1[c][c];131.069:c1([C])[c]c([C])n[c]c1[c][c];132.0825:c1([C])[c]c([C])n[c]c1[c][c] 243.100776656 CNP0396599 C13H13N3O2 77.0371:[C5H4N-H]+;91.0545:[C7H7]+;94.0293:[C5H4NO]+;120.0805:[C8H8N+H]+H+;128.05:[C9H7N-H]+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;132.0825:[C9H7N+2H]+H+ UHFFFAOYSA ZLBWXTMCJDRWEN 54.31103422462324 77.0371_10.7;91.0545_16.8;94.0293_11.0;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 8 12 309 309_CNP0396599 0.5472525855155208
0.2196112198919959 InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/p-1 1161.0;796.0;448.0 2 103.0548:[C][C][C](C(=O)[O])[N];131.069:[C][C][C](C(=O)[O])N=[C][O];170.0614:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O] 243.09864515991 CNP0036028 C10H15N2O5- 103.0548:[C4H6NO2+2H]+H+;131.069:[C5H7NO3+H]+H+;170.0614:[C7H11N2O3-H]+ UHFFFAOYSA QLROSWPKSBORFJ 29.611740663281772 103.0548_82.8;131.069_80.4;170.0614_14.4 3 12 309 309_CNP0036028 0.47565660231666
0.1760170325600426 InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2 1492.0;1449.0;1492.0;1361.0;1349.0;1408.0 2 77.0371:c1([C])[c]n[c][c]1;79.0231:[C]([C]=[C][N][C])=[N];94.0293:[c]1[c]nc([c]1)[C]=O;131.069:c12[C][C][N]C(=[C])c1[c]n[c]2;136.0759:[C]([C])O[C][C]c1[c]n[c][c]1;170.0614:c12[C][C][N]C3=[C]C([C]c(c13)n[c]2)=[N] 243.100776656 CNP0212303 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C4H4N2-H]+;94.0293:[C5H2NO+H]+H+;131.069:[C8H6N2]+H+;136.0759:[C8H9NO]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA CLAPNKMEQIYQLC 23.73362673843229 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0212303 0.44399414312862145
0.175306429088229 InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15) 720.0;753.0;348.0;765.0 2 79.0231:c1([C])[c]n[c]n1;103.0548:C([C][N+]([C])[C])(=O)[O-];128.05:c1([C])[c]nc(n1)S[C];170.0614:c1([C][C][C]=O)[c]nc(n1)S[C] 243.104147784 CNP0417174 C10H17N3O2S 79.0231:[C4H4N2-H]+;103.0548:[C4H7NO2+H]+H+;128.05:[C5H7N2S]+H+;170.0614:[C7H8N2OS+H]+H+ UHFFFAOYSA GVQNHIYBRMFCMS 23.637811024954072 79.0231_10.2;103.0548_82.8;128.05_11.9;170.0614_14.4 4 12 309 309_CNP0417174 0.43986266573415284
0.153679627457857 InChI=1S/C13H13N3O2/c1-18-8-2-3-11-9(6-8)12-10(7-16-11)13(17)15-5-4-14-12/h2-3,6-7,14H,4-5H2,1H3,(H,15,17) 1785.0;2241.0;1934.0;1877.0;2141.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c][c][c])O[C];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1[c]c([c])n[c][c]1;136.0759:[C][C][N][c][c][c]c([c])O[C];170.0614:[C]1[C][N]c2c([c])c([c])n[c]c2[C]=N1 243.100776656 CNP0246814 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C5H4O-H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H10NO]+;170.0614:[C10H7N3]+H+ UHFFFAOYSA IIRUTJXADXZUOJ 20.72171574726396 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0246814 0.44374723112082903
0.1534834447327583 InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17) 1785.0;2385.0;1934.0;1877.0;2141.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[C]([C][N][c][c])[N];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1c([c])[c]n[c][c]1;136.0759:[c]([c][c]O[C])[c][c][N][C][C];170.0614:[C]1[C][N]c2c([c])c([c])n[c]c2[C]=N1 243.100776656 CNP0398844 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H5N2-2H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H10NO]+;170.0614:[C10H7N3]+H+ UHFFFAOYSA GLRPZEORKXPCHP 20.69526303696485 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0398844 0.44616435463617915
0.1532475930634824 InChI=1S/C13H13N3O2/c1-18-10-4-2-3-8-11-9(7-16-12(8)10)13(17)15-6-5-14-11/h2-4,7,14H,5-6H2,1H3,(H,15,17) 1785.0;2385.0;1934.0;1877.0;2184.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[C]([C][N][c][c])[N];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1c([c])[c]n[c][c]1;136.0759:[c]([c][c][c]O[C])[c][c][N][C];170.0614:[c]([c])c1c2c([c]n[c]1)[C]=N[C][C][N]2 243.100776656 CNP0399314 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H5N2-2H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H9NO]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA RBMKUVAAMHPXCG 20.66346148115619 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0399314 0.4433569989119705
0.1182006023764036 InChI=1S/C13H13N3O2/c1-15-9-7-14-16(2)12(9)13(17)8-5-4-6-10(18-3)11(8)15/h4-7H,1-3H3 1213.0;753.0;958.0;653.0;1686.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]1[c]nn([C])[c]1;94.0293:c1([c]nn([C])[c]1)[n];136.0759:[c]1[c][c]c(c([c]1)n[C])O[C];170.0614:[c]1[c][c][c]c2c1c([c]c([c])n2[C])=O 243.100776656 CNP0246120 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H4N2-H]+;94.0293:[C4H4N3]+;136.0759:[C8H9NO]+H+;170.0614:[C11H6NO+H]+H+ UHFFFAOYSA WMLPZOLFWQVHTD 15.937826790157178 77.0371_10.7;79.0231_10.2;94.0293_11.0;136.0759_16.8;170.0614_14.4 5 12 309 309_CNP0246120 0.4199520362126162
0.0737432175230679 InChI=1S/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3/p-1 696.0;1920.0;1639.0;1508.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];170.0614:[C]([C])[C][C][C]C(c1[c][c][c][c][c]1)=O 243.10266791991 CNP0116489 C15H15O3- 77.0371:[C6H4]+H+;79.0231:[C5H2O]+H+;91.0545:[C7H4+2H]+H+;170.0614:[C12H12O-2H]+ UHFFFAOYSA FCWFBFYSMWWNCB 9.943321812259793 77.0371_10.7;79.0231_10.2;91.0545_16.8;170.0614_14.4 4 12 309 309_CNP0116489 0.39130453590672076
0.0737432175230679 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,18H,7-8H2,1-2H3/p-1 696.0;1920.0;1639.0;1508.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];170.0614:[c]1[c][c]c([c][c]1)C([C][C][C][C][C])=O 243.10266791991 CNP0143589 C15H15O3- 77.0371:[C6H4]+H+;79.0231:[C5H2O]+H+;91.0545:[C7H4+2H]+H+;170.0614:[C12H12O-2H]+ UHFFFAOYSA CBIBTBSDPZSTOE 9.943321812259793 77.0371_10.7;79.0231_10.2;91.0545_16.8;170.0614_14.4 4 12 309 309_CNP0143589 0.3919077960727518
1.0 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12H,2-3,6,10-11,13-14H2,1H3,(H,18,19) 696.0;796.0;696.0;696.0;696.0;696.0;696.0;1172.0;448.0;696.0;348.0;612.0;348.0 2 81.0695:[C]([C])=[C][C][C]=[C];91.0555:[C](=[C])[C][C]=[C][C]=[C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C]=O;95.0856:[C]([C])[C]=[C][C][C]=[C];109.0639:[C]([C])=[C][C]=[C]C([C])=O;121.1011:[C]([C])[C]=[C][C][C]=[C][C]=[C];127.0736:[C]([C][C]C([C])=O)[C][C]=O;131.0702:[C]([C][C][C]=O)[C]C(=O)[O];189.1284:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C])=O;205.1588:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C][C][C])=O;209.1162:[C]([C])[C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;235.1355:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O 264.172544628 CNP0157312 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA QODRBRVKXLAPIS 631.9375165335156 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0157312 1.0
0.9763570952189616 InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19) 796.0;1244.0;696.0;696.0;348.0;1044.0;348.0;696.0;348.0;1044.0;796.0 2 81.0695:[C]([C])[C]=[C][C][C];93.0696:[C]([C][C])[C][C][C]=[C];95.048:[C]1=[C][C]([C])[C]C1=O;95.0856:[C]([C][C])[C][C][C]=[C];109.0639:[C]([C])[C]1[C]=[C]C([C]1)=O;121.1011:[C]([C])[C]=[C][C][C][C][C]=[C];127.0736:[C]([C][C][C]C(=O)[O])[C][C];189.1284:[C](=[C])[C][C]1[C]([C][C][C][C][C])[C]=[C]C1=O;205.1588:[C]([C])[C]=[C][C][C]1[C]([C][C][C][C])[C]=[C]C1=O;209.1162:[C]([C][C][C]C(=O)[O])[C][C]1[C]=[C]C([C]1[C])=O;235.1355:[C](=[C])[C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O 264.172544628 CNP0347048 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H12O2-H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H19O3]+ UHFFFAOYSA SZVNKXCDJUBPQO 616.9966780025478 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0347048 0.9939480960980571
0.9428054444192082 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3 348.0;796.0;1256.0;1244.0;1044.0;796.0;796.0;448.0;1144.0;348.0;1256.0;1144.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C]([C])C1=[C][C][C]O1;95.0856:[C]([C])[C][C][C][C]=[C];109.0639:[C]([C])=[C][C]1[C][C]=[C]O1;121.1011:[C]([C])[C][C][C][C]=[C][C][C];127.0736:[C]([C][C][O])C1=[C][C][C]O1;153.0549:[C]1[C][C](C(C=2[C][C]OC12)=O)[O];189.1284:[C]([C])[C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;205.1588:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1162:[C]([C])[C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;235.1355:[C]([C])[C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0133636 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA BUOPNNJIMAZXHO 595.7941311205519 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0133636 0.9551327781554247
0.9281819500403704 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3 348.0;796.0;1256.0;1144.0;1156.0;796.0;1056.0;448.0;1144.0;348.0;1256.0;1144.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C](=[C])[C]1[C][C]=[C]O1;95.0856:[C]([C])[C][C][C][C]=[C];109.0639:[C]([C])=[C][C]1[C][C]=[C]O1;121.1011:[C]([C])[C][C][C][C]=[C][C][C];127.0736:[C]([C])[C](C1=[C][C][C]O1)[O];153.0549:[C]1[C]C(C=2[C][C]OC2[C]1[O])=O;189.1284:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C])O1;205.1588:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1162:[C]([C])[C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;235.1355:[C]([C])[C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O 264.172544628 CNP0254729 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA CPAQHEJNJNOQTQ 586.5529963997474 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0254729 0.9478142110854746
0.9136028012816454 InChI=1S/C16H24O3/c1-10(2)7-13-8-11(3)14-6-5-12(16(17)18-4)9-15(14)19-13/h8-11,14-15H,5-7H2,1-4H3 808.0;808.0;1256.0;796.0;1044.0;348.0;1056.0;448.0;1044.0;696.0;1320.0;1156.0 2 81.0695:[C]([C])([C])[C][C]=[C];93.0696:[C]([C])[C][C]=[C][C][C];95.048:[C]1([C])[C]=[C]O[C][C]1;95.0856:[C]([C])[C][C]=[C][C][C];109.0639:[C]1([C])[C]=C([C])O[C][C]1;121.1011:[C]1[C][C]=[C][C][C]1[C]([C])[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];153.0549:[C]1[C]C(=[C][C]([C]1)[O])C(=O)O[C];189.1284:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C][C])O2;205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C]([C])[C])O2;209.1162:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=[C]O2)C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C])O2)C(=O)O[C] 264.172544628 CNP0281571 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZJGMUVOCFLKRTL 577.3398853399859 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0281571 0.9387759152419984
0.9086986323310908 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-12-8-9-13-15(19-12)11-10-14(17)16(13)18/h6-7,12,14,17H,2-5,8-11H2,1H3 808.0;796.0;1256.0;1244.0;1044.0;796.0;1056.0;448.0;1044.0;348.0;1256.0;1308.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C]1[C][C]OC([C])=[C]1;95.0856:[C]([C])[C][C][C]=[C][C];109.0639:[C]1[C][C]OC([C][C])=[C]1;121.1011:[C]([C])[C][C][C]=[C][C][C][C];127.0736:[C]([C])[C]C([C]([C][C])[O])=O;153.0549:[C]([C])C1=C([C][C][C](C1=O)[O])[O];189.1284:[C]([C])[C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;205.1588:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;209.1162:[C]([C])=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;235.1355:[C]([C])[C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0104438 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA MFOTXJRHYJMHKH 574.2407569927118 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0104438 0.9383627616250095
0.9067138624647966 InChI=1S/C16H24O3/c1-11(2)14-6-5-12(3)16(19-13(4)17)10-9-15(18)8-7-14/h7-8,11,14,16H,3,5-6,9-10H2,1-2,4H3 796.0;1244.0;1044.0;1044.0;796.0;796.0;1044.0;696.0;796.0;808.0;360.0;696.0;696.0 2 81.0695:[C]=[C][C][C]([C])[C];91.0555:[C]([C][C]=[C])[C][C]=[C];93.0696:[C]([C][C]=[C])[C][C]=[C];95.048:[C](=[C][C][C][C])[C]=O;95.0856:[C]=[C][C]([C])[C]([C])[C];109.0639:[C](=[C][C][C]([C])[C])[C]=O;121.1011:[C]([C][C]=[C])[C]([C]=[C])[C][C];127.0736:C(=[C])([C])[C]([C])OC([C])=O;153.0549:[C]([C][C]=O)[C]([C]=[C])OC([C])=O;189.1284:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C][C])=O;205.1588:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C]([C])[C])=O;209.1162:[C][C]C(=[C])[C]([C][C]C([C]=[C])=O)OC([C])=O;235.1355:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C])=O)OC([C])=O 264.172544628 CNP0181847 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZZBZHEMGDLGNDY 572.9865064525152 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0181847 0.9425379578178513
0.8913417676299098 InChI=1S/C16H24O3/c1-7-16(5)9-14(17)12(8-13(16)10(2)3)11(4)15(18)19-6/h7,11-13H,1-2,8-9H2,3-6H3 1044.0;1244.0;1044.0;796.0;1044.0;1044.0;796.0;1044.0;1244.0;796.0;348.0;696.0;696.0 2 81.0695:C(=[C])([C])[C][C][C];91.0555:[C](=[C])[C]([C])[C][C]=[C];93.0696:[C](=[C])[C]([C])[C][C]=[C];95.048:[C](=[C])[C]([C])[C][C]=O;95.0856:[C](=[C])C([C])([C])[C][C];109.0639:C(=[C])([C])[C][C][C][C]=O;121.1011:[C](=[C])[C]([C])[C]([C])C(=[C])[C];127.0736:[C]([C])([C][C][C])C(=O)O[C];153.0549:[C]([C])([C]([C][C])[C]=O)C(=O)O[C];189.1284:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C][C])=O;205.1588:[C](=[C])C1([C])[C]C([C]([C][C]1C(=[C])[C])[C][C])=O;209.1162:[C](=[C])C1([C])[C]C([C]([C][C]1)[C]C(=O)O[C])=O;235.1355:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]C(=O)O[C])=O 264.172544628 CNP0150982 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H14-H]+;127.0736:[C7H11O2]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LIUOTEGBNWAUKT 563.2723030186391 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0150982 0.944783381304664
0.8855266762417006 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12,14,17H,2,5-9H2,1,3-4H3 1392.0;1244.0;1044.0;1056.0;1144.0;1408.0;796.0;696.0;1508.0;1408.0;796.0;348.0;960.0;696.0 2 81.0695:[C]([C])=[C][C]([C])[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:[C][C][C]C(=[C])[C]=O;95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C]([C][C]1[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]=C1[C];127.0736:[C][C][C]C(=[C])C(=O)O[C];131.0702:[C]([C])([C]C(=O)O[C])[C][O];153.0549:C(=[C])([C]([C])[C]([C])[O])C(=O)O[C];189.1284:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=[C]1)[O];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=C1[C])[O];209.1162:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];235.1355:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O] 264.172544628 CNP0196982 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WZANZRFJYYQGIL 559.5975286083587 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0196982 0.9298741537600219
0.8844101003008294 InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3 796.0;1160.0;1256.0;960.0;1256.0;796.0;1056.0;1508.0;712.0;1532.0;1056.0;348.0;696.0 2 81.0695:[C]([C])C([C])=[C][C];93.0696:[C]([C][C][C][C])=[C][C];95.048:C([C])(=[C])[C]([C])O[C];95.0856:[C]([C][C][C][C])=[C][C];109.0639:[C]([C]=C([C])[C])[C]O[C];121.1011:[C]([C][C]C([C])=[C][C])=[C][C];127.0736:[C]([C]=C([C])[C])[C](O[C])[O];131.0702:[C]([C])C([C])(O[C])O[C]=O;153.0549:[C]([C])C1(C([C])=[C]C(=O)O1)O[C];189.1284:[C]([C][C]C([C])=[C][C][C]([C][C])[O])=C([C])[C];205.1588:[C]([C][C]C([C])=[C][C][C](C([C])=[C])O[C])=[C][C];209.1162:[C]([C])C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C];235.1355:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C] 264.172544628 CNP0175882 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H9O-2H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H11O2]+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LCMSHPJWLCITEF 558.8919223812636 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0175882 0.9181901832714168
0.88375859368398 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3 696.0;796.0;1056.0;348.0;1244.0;348.0;796.0;696.0;796.0;696.0 2 81.0695:[C]=1[C][C][C][C][C]1;95.048:[C]([C])=C([C][C])[C]=O;95.0856:[C][C][C]([C])[C]([C])[C];109.0639:[C]([C])=[C]C([C][C][C])=O;121.1011:[C]=1[C][C]([C][C][C]1)[C]([C])[C];127.0736:[C]([C])=C([C][C])C(=O)O[C];189.1284:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=[C][C])=O;205.1588:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=C([C])[C])=O;209.1162:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C][C]=O;235.1355:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C])=O 264.172544628 CNP0161745 C16H24O3 81.0695:[C6H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H13-2H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DEMNMQDWPCIOLA 558.4802109078066 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0161745 0.9352194812590936
0.8771526546251802 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3 448.0;696.0;612.0;796.0;348.0;796.0;708.0;708.0;448.0;708.0;348.0 2 81.0695:[C]([C])=[C]C#C[C];91.0555:[C](=[C])C#C[C][C]=[C];93.0696:[C]([C])=[C]C#C[C][C];95.0856:[C]([C])=[C][C][C][C][C];121.1011:[C]([C])=[C]C#C[C][C]=[C][C];127.0736:[C]([C])[C][C][C]([C][C]=O)[O];131.0702:[C]([C])[C]([C]C(=O)O[C])[O];189.1284:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C])[O];205.1588:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C]([C])[O];209.1162:C(#[C])[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];235.1355:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O] 264.172544628 CNP0192271 C16H24O3 81.0695:[C6H7+H]+H+;91.0555:[C7H6]+H+;93.0696:[C7H8]+H+;95.0856:[C7H12-H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H11O2]+;131.0702:[C6H11O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA VGPYOAIQASMNKF 554.3056701846169 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0192271 0.9274746472744565
0.87382622976662 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3 696.0;1244.0;796.0;1044.0;348.0;1044.0;448.0;796.0;696.0;696.0;696.0 2 81.0695:[C]=1[C][C][C][C][C]1;93.0696:[C][C][C]([C])C([C])=[C];95.048:C([C])(=[C]C([C])=O)[C];95.0856:[C][C][C]([C])C([C])=[C];109.0639:[C]([C])[C]C([C]=[C][C])=O;121.1011:[C]=1[C][C]([C][C][C]1)C([C])=[C];127.0736:[C]([C])=C([C][C])C(=O)O[C];189.1284:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C][C])=O;205.1588:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C]([C])[C])=O;209.1162:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C][C]=O;235.1355:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C])=O 264.172544628 CNP0372897 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QGBVBYUDRGXELK 552.203577520563 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0372897 0.9242316685875646
0.873442424303559 InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3 960.0;1903.0;796.0;1156.0;696.0;960.0;1439.0;796.0;1244.0;1068.0;1056.0;348.0;696.0 2 81.0695:[C]([C]=C([C])[C])[C];91.0555:[C]([C]=C([C])[C])[C][C];93.0696:[C]([C]=C([C])[C])[C]=[C];95.048:[C]1=[C][C][C][C]C1=O;95.0856:[C]([C]=C([C])[C])[C]=[C];109.0639:[C]([C]=C([C])[C])[C][C]=O;121.1011:[C]([C]=C([C])[C])C(=[C])[C][C];127.0736:[C]1[C][C](C([C])([C])[O])O[C]1;153.0549:[C]1([C][C]=O)[C][C]([C]([C])[O])O[C]1;189.1284:[C]([C]=C([C])[C])C1=[C][C][C]([C]C1=O)[C][C];205.1588:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;209.1162:C1([C])=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;235.1355:[C]([C]=[C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2 264.172544628 CNP0341755 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HNJIEOWISAFAKD 551.9610364494042 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0341755 0.9177190976770798
0.8672988578939759 InChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0;1256.0;1144.0;1592.0;796.0;1439.0;1592.0;808.0;360.0;696.0;696.0 2 81.0695:[C][C][C]=[C][C][C];91.0555:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]=[C][C]([C])[C]1;95.048:[C]([C])[C][C]C([C])=O;95.0856:[C]1[C][C]=[C][C]([C])[C]1;109.0639:[C]([C])[C]([C])[C]C([C])=O;121.1011:[C]1[C][C]=C([C])[C]([C])[C]1[C];127.0736:[C]([C])[C][C]([C])OC([C])=O;153.0549:C([C])([C]([C]OC([C])=O)[C][C])=O;189.1284:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1;205.1588:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1162:[C]1[C]C(=[C])[C]([C])[C](C([C])=O)[C]1OC([C])=O;235.1355:[C]1[C][C]=C2[C][C][C]([C]([C]=O)C2([C])[C]1)OC([C])=O 264.172544628 CNP0317424 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RJCHAXHOUPHOOB 548.0786863498736 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0317424 0.9208022870205083
0.8647331500279758 InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3 796.0;1308.0;1244.0;708.0;1044.0;348.0;1044.0;696.0;1408.0;696.0;1408.0;1308.0 2 81.0695:[C]1([C])[C]C1([C])[C];93.0696:[C]1([C][C][C])[C][C]1[C];95.048:C([C])(C([C])=[C][C])=O;95.0856:[C]1([C][C][C])[C][C]1[C];109.0639:[C]([C]C([C])([C])[C])[C]=O;121.1011:[C]1([C][C]([C])[C])[C]C1([C])[C];127.0736:[C]([C]C(=O)O[C])[C]([C])[C];153.0549:C([C])(C([C])=[C][C]C(=O)O[C])=O;189.1284:[C]12[C]C([C])([C])[C][C]=C([C][C]=O)C2([C])[C]1;205.1588:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1162:C([C])(C([C])=C([C]C(=O)O[C])C1([C])[C][C]1)=O;235.1355:[C]12[C][C]([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1 264.172544628 CNP0236791 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA VYLMIBLQFMHGPL 546.457319292883 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0236791 0.9200419664060505
0.864666291516901 InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3 1044.0;1291.0;1091.0;696.0;796.0;348.0;796.0;348.0;796.0;696.0;1091.0;348.0 2 81.0695:[C]([C]C([C])=[C])[C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C]1[C][C]=[C]C([C]1)=O;95.0856:[C]([C][C]=[C][C])[C][C];109.0639:[C]1[C]C([C])=[C]C([C]1)=O;121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];127.0736:[C][C][C]=C([C])C(=O)O[C];189.1284:[C]([C][C]=[C][C])[C]([C])[C]1[C][C][C]=[C]C1=O;205.1588:[C]([C][C]=[C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;209.1162:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]([C])[C]=O;235.1355:[C]([C][C]=C([C])C(=O)O[C])[C][C]1[C][C][C]=[C]C1=O 264.172544628 CNP0288517 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OJRHQPUPEZWDBF 546.4150688914352 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0288517 0.9264268676457635
0.8645132203691965 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16(17)15-18-2/h3-9,14-15H2,1-2H3 448.0;696.0;696.0;796.0;908.0;696.0;1191.0;448.0;908.0;348.0;796.0 2 81.0695:[C]([C])[C][C]C#[C];91.0555:[C]([C])[C]C#CC#[C];93.0696:[C]([C])[C][C][C]C#[C];95.048:C([C])#CC#C[C][O];95.0856:[C]([C])[C][C][C]C#[C];109.0639:[C]([C])C#CC#C[C][O];121.1011:[C]([C])[C][C][C][C][C]C#[C];153.0549:C(#[C])C#C[C]OC([C]O[C])=O;205.1588:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];209.1162:[C]([C])[C][C]C#CC#C[C]OC([C]O[C])=O;235.1355:[C]([C])[C][C][C][C]C#CC#C[C]OC([C]O[C])=O 264.172544628 CNP0275464 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H6]+H+;93.0696:[C7H10-H]+;95.048:[C6H4O+2H]+H+;95.0856:[C7H10]+H+;109.0639:[C7H6O+2H]+H+;121.1011:[C9H14-H]+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA VRBUUBUBJKCKMZ 546.3183374905019 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0275464 0.9099811333054475
0.8566720563143253 InChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3 796.0;1308.0;1244.0;808.0;1056.0;360.0;1044.0;696.0;1408.0;696.0;1408.0;1308.0 2 81.0695:[C]1([C])[C]C1([C])[C];93.0696:[C]1([C][C][C])[C][C]1[C];95.048:C([C])(C([C])=[C][C])=O;95.0856:[C]1([C][C][C])[C][C]1[C];109.0639:[C]([C]C([C])([C])[C])[C]=O;121.1011:[C]1([C][C]([C])[C])[C]C1([C])[C];127.0736:C([C])(=O)O[C][C][C]([C])[C];153.0549:C([C])(C([C])=[C][C]OC([C])=O)=O;189.1284:[C]12[C]C([C])([C])[C]C([C]=O)=C([C])C2([C])[C]1;205.1588:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1162:C([C])(C([C])=C([C]OC([C])=O)C1([C])[C][C]1)=O;235.1355:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]O[C]=O)C2([C])[C]1 264.172544628 CNP0185408 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QVZNWDPXVCEFOY 541.3632117509347 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0185408 0.9118560670019458
0.8525433875670256 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1392.0;1244.0;1044.0;1056.0;1044.0;1244.0;796.0;696.0;1508.0;796.0;348.0;796.0;708.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C][C][C]C(=[C])[C]=O;95.0856:[C]([C][C][C][C])[C]=[C];109.0639:[C]1[C][C][C]([C][C]1[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C][C]C(=[C])C(=O)O[C];131.0702:[C]([C])([C]C(=O)O[C])[C][O];189.1284:[C]1[C][C][C]2[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];209.1162:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];235.1355:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)[O])[C]([C]2C1=[C])[O] 264.172544628 CNP0109189 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;131.0702:[C6H8O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QKJPFZYODFIADE 538.7541510761766 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0109189 0.9198028401140917
0.8525432607127963 InChI=1S/C16H24O3/c1-10-5-6-15(3)11(2)7-12(17)8-13(15)16(10,4)9-14(18)19/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,19) 1144.0;1756.0;1492.0;796.0;1044.0;348.0;1044.0;696.0;1044.0;696.0;1244.0;796.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:C([C])(=[C])[C]([C])[C][C];95.048:[C]([C])=[C]C([C][C])=O;95.0856:[C]([C])[C]([C])C([C])=[C];109.0639:C([C])(=[C]C([C])=O)[C][C];121.1011:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.0736:[C]([C])([C])[C]([C])[C]C(=O)[O];153.0549:C([C])([C][C][C]([C])[C]C(=O)[O])=O;189.1284:[C]1[C][C][C]([C])[C]2[C]C([C]=C([C])C12[C])=O;205.1588:[C]1[C][C]([C])[C]([C])[C]2[C]C([C]=C([C])C12[C])=O;209.1162:C1([C])=[C]C([C][C]([C]1[C])[C]([C])[C]C(=O)[O])=O;235.1355:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=[C]C12[C])=O 264.172544628 CNP0226041 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MJDNZVAXLBRIKN 538.75407091223 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0226041 0.9253916256974993
0.852414979101674 InChI=1S/C16H24O3/c1-15(2,3)10-8-11(14(18)19-7)13(17)12(9-10)16(4,5)6/h8-9,17H,1-7H3 1324.0;896.0;1784.0;1584.0;796.0;1672.0;348.0;1224.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:c([c])([c])C([C])([C])[C];109.0639:c([c])([c]C([C])([C])[C])[O];153.0549:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];189.1284:c1([c][c]c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];205.1588:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1162:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1355:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C][C] 264.172544628 CNP0251147 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QSGONIQEKLJPGV 538.6730049494804 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0251147 0.8946602539452311
0.8515527577527466 InChI=1S/C16H24O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,13-14,17H,10H2,1-5H3 1044.0;1772.0;1244.0;808.0;796.0;348.0;1044.0;696.0;1044.0;708.0;696.0;448.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C](=[C][C][C])[C][C][C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]=[C]C([C])=[C][C]=O;95.0856:[C](=[C])[C]C([C])([C])[C];109.0639:[C](=[C])[C]C([C])=[C][C][O];121.1011:C1([C])=[C][C][C]C([C])([C])[C]1;127.0736:[C]=[C]C([C])=[C]C(=O)O[C];189.1284:[C](=[C][C]=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];205.1588:[C](=[C]C([C])=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];209.1162:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])=[C][C][O];235.1355:[C](=[C][C]=[C]C(=O)O[C])[C]1[C]=[C][C]([C]C1([C])[C])[O] 264.172544628 CNP0139049 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZXRBSEUKBNWZJM 538.1281349315371 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0139049 0.9019107030768615
0.850924692420216 InChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3 1044.0;1044.0;796.0;796.0;348.0;796.0;696.0;1044.0;696.0;1244.0;1144.0 2 81.0695:[C]([C][C][C])=[C][C];95.048:[C]([C][C])=C([C])[C]=O;95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C][C]1[C]=O;121.1011:[C]([C])[C]1[C]C([C])([C])[C][C]1;127.0736:[C]([C][C][C]C(=O)O[C])=[C];153.0549:[C]([C][C][C]C(=O)O[C])=[C][C]=O;189.1284:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C([C]1)=O;205.1588:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C(C1[C])=O;209.1162:[C]=1[C][C][C]([C][C]([C])C(C1[C])=O)C(=O)O[C];235.1355:[C]=1[C][C][C]([C]2[C][C]([C])[C][C]2C([C]1)=O)C(=O)O[C] 264.172544628 CNP0321285 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SKDVDFOLTUIXCA 537.7312368850769 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0321285 0.9166998760226784
0.8505186553008647 InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 1324.0;896.0;1784.0;1584.0;796.0;1672.0;348.0;1572.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:[c][c][c]C([C])([C])[C];109.0639:c([c])([c]C([C])([C])[C])[O];153.0549:c1([c][c]c([c][c]1)[O])C(=O)O[C];189.1284:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];205.1588:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1162:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1355:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C][C])C(=O)O[C] 264.172544628 CNP0084722 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA UPVYFJALDJUSOV 537.4746467962536 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0084722 0.8941039022816238
0.8461497372743999 InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3 1392.0;1656.0;1408.0;808.0;1044.0;360.0;1308.0;696.0;1044.0;696.0;1044.0;1308.0 2 81.0695:[C]([C])C([C])([C])[C];93.0696:[C]1[C]C([C])([C])[C][C]1;95.048:[C]([C])([C])C([C]=O)=[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]([C])C([C]=O)=[C][C][C];121.1011:[C]1([C])[C]C([C])([C])[C]C1=[C];127.0736:[C]([C])([C][C]OC([C])=O)[C];153.0549:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;189.1284:[C]1[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;205.1588:[C]1([C])[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;209.1162:[C]1([C])[C][C]([C]C([C][C])=C1[C]=O)OC([C])=O;235.1355:[C]1[C][C]([C]2C([C][C]C2([C])[C])=C1[C]=O)OC([C])=O 264.172544628 CNP0188438 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;153.0549:[C8H8O3]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HAEYAYBKSHUKRO 534.713763588671 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0188438 0.9031223120782135
0.8438442744135469 InChI=1S/C16H24O3/c1-11-6-5-8-15(3)9-7-13(10-16(11,15)18)12(2)14(17)19-4/h13,18H,1-2,5-10H2,3-4H3 1044.0;1592.0;1592.0;796.0;1056.0;348.0;1392.0;796.0;1044.0;708.0;1056.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]([C][C][C][C])[C]=[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]([C][C][C][C])[C]=[C];109.0639:[C]1[C][C][C][C](C1=[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];153.0549:C(=[C])([C]([C])[C][C][O])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])[C]=[C];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]C2(C1=[C])[O])[C]=[C];209.1162:[C]1[C][C]([C][C](C1([C])[C])[O])C(=[C])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)[O] 264.172544628 CNP0245260 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OHYLACJGRYJNFY 533.2568551139233 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0245260 0.9150313248883937
0.8387567169782224 InChI=1S/C16H24O3/c1-10(2)11-8-13-12(15(18)19-4)6-5-7-16(13,3)14(17)9-11/h11,14,17H,1,5-9H2,2-4H3 796.0;1492.0;1244.0;1044.0;796.0;1244.0;348.0;1144.0;696.0;1408.0;696.0;1144.0 2 81.0695:C(=[C])([C])[C]([C])[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:[C](=[C])[C]([C])[C][C][O];95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C]([C])[C]([C]1)[O];127.0736:[C]([C])C(=[C][C])C(=O)O[C];153.0549:[C](=[C]C(=O)O[C])C([C])([C])[C][O];189.1284:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])[C]=[C])=[C]1;205.1588:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])C(=[C])[C])=[C]1;209.1162:[C]1[C][C][C]2C([C][C][C][C]2[O])=C1C(=O)O[C];235.1355:[C]1[C][C][C]2C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C] 264.172544628 CNP0102909 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RIIQKSOAGNZANU 530.0418367030227 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0102909 0.9005112465677733
0.8359862752111795 InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3 1044.0;1408.0;1492.0;796.0;1404.0;796.0;1256.0;1492.0;1044.0;796.0;708.0;696.0;696.0 2 81.0695:[C]1[C][C][C][C][C]1;93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:[C]([C])[C][C]([C])[C]=O;95.0856:[C]1[C][C]([C])[C][C][C]1;109.0639:[C](=[C])[C]([C])[C]([C])[C]=O;121.1011:[C]=[C][C]1[C][C]([C])[C][C][C]1;127.0736:[C]1[C]O[C]([C])C([C]1[C])=O;131.0702:[C]([C])C(C([C])([O])O[C])=O;153.0549:[C](=[C])[C]1[C]OC([C])(C([C]1)=O)[O];189.1284:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1)[C]=O;205.1588:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;209.1162:[C]1=[C][C][C]([C])C2([C])[C]1[C]OC([C])(C2=O)[O];235.1355:[C]1=[C][C]2[C][C][C][C][C]2[C]3[C]1[C]OC([C])(C3=O)[O] 264.172544628 CNP0285648 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PRGXUBLCBUSLOT 528.2910906130569 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0285648 0.8989782318896231
0.8312065661135147 InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3 1044.0;1244.0;796.0;708.0;348.0;1044.0;696.0;796.0;696.0;796.0;696.0 2 81.0695:[C][C]=C([C])[C][C];93.0696:[C][C][C]([C])C([C])=[C];95.048:[C]([C]C([C])=O)[C]=[C];95.0856:[C][C][C]([C])C([C])=[C];109.0639:[C]([C]C([C])=O)[C]=[C][C];121.1011:[C]1[C][C]([C])C([C])=[C][C][C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C])C([C][C])=[C][C][C]1C(=[C])[C]=O;205.1588:[C]1[C][C]([C])C([C][C]C([C])=O)=[C][C][C]1[C]=[C];209.1162:[C]([C]C([C])=O)[C]=[C][C][C]C(=[C])C(=O)O[C];235.1355:[C]1[C][C]C([C][C][C]=O)=[C][C][C]1C(=[C])C(=O)O[C] 264.172544628 CNP0281207 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JZZHOKITGPASIG 525.2706131161259 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0281207 0.9019287291756678
0.8299136519239855 InChI=1S/C16H24O3/c1-10-5-6-13-16(3,19-13)8-7-12-11(10)9-15(12,2)14(17)18-4/h11-13H,1,5-9H2,2-4H3 1044.0;1244.0;1044.0;796.0;1044.0;348.0;1044.0;796.0;796.0;696.0;1044.0;696.0 2 81.0695:[C]1[C][C]([C])[C]1[C];91.0555:[C](=[C])[C]1[C][C]([C])[C]1;93.0696:[C](=[C])[C]1[C][C]([C])[C]1;95.048:[C]([C][C]=[C])[C]1[C]O1;95.0856:[C][C][C]1[C][C][C]1[C];109.0639:[C]([C][C]=[C])[C]1[C]([C])O1;121.1011:C(=[C])([C])[C]1[C][C]([C])[C]1[C];127.0736:[C]1[C]C([C])([C]1)C(=O)O[C];189.1284:[C]1[C]C(=[C])[C]2[C][C][C]2[C][C]C3([C])[C]1O3;205.1588:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C][C]C3([C])[C]1O3;209.1162:[C]([C][C]1[C][C]C1([C])C(=O)O[C])C2([C])[C]O2;235.1355:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C][C]3[C]1O3)C(=O)O[C] 264.172544628 CNP0210727 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA IPTFNKWEUGPSTE 524.4535721341039 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0210727 0.9004666326917605
0.8282730317689398 InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3 960.0;1244.0;1044.0;1308.0;808.0;1144.0;1056.0;348.0;960.0;696.0;1144.0;896.0 2 81.0695:[C]([C]=C([C])[C])[C];91.0555:[C]([C]=C([C])[C])[C]=[C];93.0696:[C]([C]=C([C])[C])[C]=[C];95.048:[C]([C]=[C][C])[C][C]=O;95.0856:[C]([C]=C([C])[C])[C]=[C];109.0639:[C]([C]=C([C])[C])[C][C]=O;121.1011:[C]([C]=C([C])[C])[C]=[C][C]=[C];127.0736:[C]1[C]C(C([C])=[C][C]1[O])=O;189.1284:[C]([C]=C([C])[C])C1=C([C]=[C])[C][C][C]C1=O;205.1588:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];209.1162:[C]1[C]C(C([C])=C([C]=[C]C([C])([C])[O])[C]1[O])=O;235.1355:[C]([C]=[C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O] 264.172544628 CNP0174487 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H8O2+2H]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RTSLFDJEKOAUBR 523.4168027077495 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0174487 0.8970095892913573
0.8267633284669551 InChI=1S/C16H24O3/c1-4-19-14-5-10-8-18-9-13(10)15(17)12-7-16(2,3)6-11(12)14/h8-9,11-12,14-15,17H,4-7H2,1-3H3 1044.0;1044.0;1156.0;1056.0;796.0;920.0;696.0;1244.0;360.0;1256.0;1920.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:c1([C][C])[c]o[c][c]1;95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C][C]1[C][O];121.1011:[C]1([C]C([C])([C])[C][C]1)[C][C];127.0736:[C]([C])O[C][C][c][c][C][O];153.0549:c1([C][C]O[C])[c]o[c]c1[C][O];189.1284:c1([C])[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;205.1588:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;209.1162:[C]([C])O[C]1[C]c2[c]o[c]c2[C]([C]([C])[C]1)[O];235.1355:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])[O] 264.172544628 CNP0106362 C16H24O3 81.0695:[C6H9]+;95.048:[C6H5O+H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA LKVGLKSHOUPBIP 522.4627645523908 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0106362 0.8825833487687819
0.8249743417980716 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 808.0;808.0;1572.0;448.0;1784.0;908.0;1584.0;448.0;448.0;348.0;796.0 2 81.0695:[C]([C])[C][C][C][C];91.0555:[c]1[c]c([c][c][c]1)[C];93.0696:[c][c]c([c][c])[C][C];95.048:[c]1[c][c][c][c]c1[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[c]1[c]c([c][c]c1[O])[C];127.0736:[C]([C])[C][C][C]([C][C]=O)[O];189.1284:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c])=O;205.1588:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;209.1162:[c]1[c]c([c][c]c1[O])[C][C]C([C][C]([C])[O])=O;235.1355:[C]([C])[C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 264.172544628 CNP0096627 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H5+H]+H+;93.0696:[C7H8]+H+;95.048:[C6H5O+H]+H+;95.0856:[C7H13-2H]+;109.0639:[C7H7O+H]+H+;127.0736:[C7H12O2-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA FRMHHBSZEGRPOM 521.332236759745 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0096627 0.8946986039188829
0.8207216272924713 InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3 1592.0;1392.0;796.0;1492.0;348.0;1492.0;696.0;1492.0;696.0;1244.0;1639.0 2 81.0695:[C]([C])([C])[C]([C])[C];95.048:[C]([C])([C])[C]([C])[C]=O;95.0856:[C]([C])[C]([C])[C]([C])[C];109.0639:[C]([C])[C]([C])[C]([C])[C]=O;121.1011:[C]1[C][C][C]([C])C([C])([C])[C]1;127.0736:[C][C]C(=[C][C]O[C])[C]=O;153.0549:[C](=[C]C(=O)O[C])C([C]([C])[C])=O;189.1284:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1)=[C])=O;205.1588:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1[C])=[C])=O;209.1162:[C]1[C]C(=[C]C(=O)O[C])C(C([C])([C])[C]1[C])=O;235.1355:[C]1[C][C]C2([C])C(C([C][C][C]2[C]1)=[C]C(=O)O[C])=O 264.172544628 CNP0198126 C16H24O3 81.0695:[C6H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CJQOKVDQHHONIF 518.64478691655 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0198126 0.8988752334695365
0.8198567560101628 InChI=1S/C16H24O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h7,9,11-13,17H,5-6,8H2,1-4H3 1392.0;1492.0;1492.0;796.0;348.0;1392.0;696.0;1856.0;696.0;1144.0;1144.0 2 81.0695:[C]([C])([C])[C][C][C];93.0696:[C]1[C][C]([C])[C]([C]1)[C];95.0856:[C]([C])([C])[C]([C])[C][C];109.0639:[C]1([C][C][C]C1([C])[C])[O];121.1011:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;127.0736:[C]([C])[C]C(=[C])C(=O)O[C];153.0549:C(=[C][C][C][O])([C][C])C(=O)O[C];189.1284:[C]1[C][C]C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];205.1588:[C]1[C][C]([C])C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];209.1162:C1(=[C][C]2[C](C([C])([C])[C][C]2[C]1)[O])C(=O)O[C];235.1355:[C]1[C][C]C23[C][C]([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O] 264.172544628 CNP0390483 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZOFNLFXDQSATBP 518.0982423062867 81.0695_313.0;93.0696_286.4;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0390483 0.8920010367064469
0.8105385221455906 InChI=1S/C16H24O3/c1-11-5-4-6-12(2)9-15-13(8-7-11)14(10-18-3)16(17)19-15/h5,9,13-15H,4,6-8,10H2,1-3H3 796.0;1244.0;1044.0;1504.0;796.0;1504.0;796.0;1256.0;1504.0;1044.0;1256.0;1056.0;796.0;696.0 2 81.0695:[C]([C])=C([C])[C][C];91.0555:[C]([C][C]C([C])=[C])=[C];93.0696:[C]([C][C]C([C])=[C])=[C];95.048:C([C])([C])=[C][C]([C])[O];95.0856:[C]([C][C])=C([C])[C][C];109.0639:[C]([C])C([C])=[C][C]([C])[O];121.1011:[C]([C][C]C([C])=[C])=C([C])[C];127.0736:[C]([C])[C]1[C]([C])C(=O)O[C]1;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];153.0549:[C]=[C][C]1[C][C]([C]O[C])C(=O)O1;189.1284:[C]=1[C][C]C([C])=[C][C]([C]([C][C]C1[C])[C])[O];205.1588:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C]O[C];209.1162:[C]([C])C([C])=[C][C]1[C]([C])[C]([C]O[C])C(=O)O1;235.1355:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2 264.172544628 CNP0299018 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KYCSEGOZBNEMHU 512.2097007394304 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0299018 0.881771904815217
0.8090670618198009 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3 696.0;1256.0;796.0;1056.0;696.0;808.0;796.0;696.0;1244.0;1068.0;1056.0;696.0;796.0 2 81.0695:[C](=[C][C])[C]=[C][C];91.0555:[C]=[C][C][C][C][C][C];93.0696:[C](=[C][C][C])[C]=[C][C];95.048:[C](=[C])[C]=[C][C][C][O];95.0856:[C](=[C][C][C])[C]=[C][C];109.0639:[C](=[C])[C]=[C][C][C]([C])[O];121.1011:[C](=[C][C][C][C][C])[C]=[C][C];127.0736:[C][C]=[C]C(=O)O[C]([C])[C];153.0549:[C]([C])[C]([C][C]=[C]C(=O)O[C])[O];189.1284:[C](=[C][C][C][C][C][C][C][C]=[C][C]=O)[C]=[C];205.1588:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C][C][C];209.1162:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C][O])=O;235.1355:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C]([C][C])[O])=O 264.172544628 CNP0229675 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H20O3-H]+ UHFFFAOYSA IKJZVOVTPXBUBG 511.2798297554733 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0229675 0.8765270916981707
0.8053818137909746 InChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(17)19-15(13)18-4/h6,10,12,15H,5,7-9H2,1-4H3 1044.0;1044.0;1244.0;1056.0;1256.0;708.0;796.0;696.0;696.0;796.0;1168.0;1508.0 2 81.0695:[C]([C][C][C][C])=[C];93.0696:C([C])(=[C])[C]([C])[C][C];95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]([C][C][C][C])=[C][C];121.1011:[C]=1[C][C][C]([C])C([C])([C])[C]1;127.0736:[C][C]C(=[C][C]=O)[C]O[C];131.0702:[C][C][C][C](O[C])O[C]=O;153.0549:[C]([C]C1=[C]C(=O)O[C]1O[C])[C];189.1284:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)[C]1;205.1588:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];209.1162:[C]([C]C1=[C]C(=O)O[C]1O[C])[C]([C])C([C])=[C];235.1355:[C]=1[C][C][C]C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1 264.172544628 CNP0264592 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H9O-2H]+;95.0856:[C7H12-H]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DZSUWOKNOCVBCU 508.9509832683268 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0264592 0.8743243192795838
0.8028080338343474 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];91.0555:[C]=1[C][C][C]([C])[C][C]1;93.0696:[C]=1[C][C][C]([C])[C][C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]=1[C][C][C][C]C1[C][O];121.1011:[C]=1[C][C]C([C])([C])[C]([C])[C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])[C]=[C];205.1588:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C][O])[C]=[C];209.1162:[C]([C])=C([C][O])[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)[O] 264.172544628 CNP0228089 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HAGXVVCJLUEXCT 507.3245151544321 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0228089 0.8889430848688338
0.8020329986270411 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h12,17H,1,4-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1056.0;348.0;1144.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C][C]=C1[C][O];121.1011:[C]1[C][C]C([C])([C])C([C])=[C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])[C]=[C];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C][O])[C]=[C];209.1162:[C]([C])C([C][O])=[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)[O] 264.172544628 CNP0074933 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA AZVKTECZVBPPJX 506.8347413303009 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0074933 0.8829062655581522
0.80192918720253 InChI=1S/C16H24O3/c1-14-10-6-3-2-4-7-11-15(17)12-8-5-9-13-16(18)19-14/h2-4,6,9,13-15,17H,5,7-8,10-12H2,1H3 696.0;1056.0;796.0;808.0;696.0;796.0;808.0;696.0;1244.0;1068.0;1056.0;796.0;796.0 2 81.0695:[C]([C]=[C][C][C])=[C];91.0555:[C]([C]=[C][C][C][C])=[C];93.0696:[C]([C]=[C][C][C])=[C][C];95.048:[C]([C][C]=[C][C]=O)[C];95.0856:[C]([C]=[C][C][C])=[C][C];109.0639:[C]([C]=[C][C][C][C][O])=[C];121.1011:[C]([C]=[C][C][C])=[C][C][C][C];127.0736:[C]([C])=[C]C(=O)O[C]([C])[C];153.0549:[C]([C][C]=[C]C(=O)O[C])[C][C][O];189.1284:[C]([C]=[C][C][C][C][C][C][C][C]=[C][C]=O)=[C];205.1588:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C][C][C];209.1162:[C](=[C])[C][C]([C])OC([C]=[C][C][C][C][C][O])=O;235.1355:[C]([C]=[C])=[C][C][C]([C])OC([C]=[C][C][C][C][C][O])=O 264.172544628 CNP0061029 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H7]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H20O3-H]+ UHFFFAOYSA RULXJEXEFMKXHG 506.76913899650754 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0061029 0.8728848517900801
0.8018289462326165 InChI=1S/C16H24O3/c1-10-5-6-14(17)16(3)8-7-12(9-13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;796.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C]C(=[C])[C][C][C]1[O];121.1011:[C]1[C][C][C][C]([C]=[C])[C]1[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])[C]=[C];205.1588:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];209.1162:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])C(=O)O[C];235.1355:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)[O] 264.172544628 CNP0169468 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FZZJKCBMSPYJQQ 506.7057929669255 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0169468 0.8919709271153936
0.8011901399945051 InChI=1S/C16H24O3/c1-10-4-7-14(16(2)9-19-16)13-8-11(15(17)18-3)5-6-12(10)13/h8,10,12-14H,4-7,9H2,1-3H3 1144.0;1244.0;796.0;1539.0;348.0;1044.0;696.0;1244.0;696.0;1044.0;1144.0 2 81.0695:[C]1[C][C]=[C][C][C]1;93.0696:[C]1[C][C]([C])[C][C][C]1;95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]1[C][C]([C])[C][C][C]1;109.0639:[C]([C][C])[C]C1([C])[C]O1;121.1011:[C]1[C][C]=[C][C][C]1[C]([C])[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C]=[C][C]2[C]1[C][C][C][C]2C3([C])[C]O3;205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2C3([C])[C]O3;209.1162:[C]1[C]C(=[C][C]([C]1)[C]C2([C])[C]O2)C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2[C]3[C]O3)C(=O)O[C] 264.172544628 CNP0406016 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FMIHKGKVQDJFSU 506.3021073392672 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0406016 0.8811009354683363
0.8002233781775385 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,10,13-15,17H,2,4-7,9H2,1,3H3 1056.0;1244.0;796.0;1539.0;348.0;1044.0;696.0;1244.0;708.0;1044.0;1144.0 2 81.0695:[C]([C])[C]C(=[C])[C];93.0696:[C]([C][C][C])[C][C]=[C];95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]([C][C][C])[C][C]=[C];109.0639:[C]([C][C])[C]C(=[C])[C][O];121.1011:[C]1[C][C]([C])[C][C][C]1[C]=[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];205.1588:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];209.1162:[C]1[C]C(=[C][C]([C]1)[C]C(=[C])[C][O])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)[O] 264.172544628 CNP0302614 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZXPUMLJGXZTXFG 505.691174277574 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0302614 0.8809091642720922
0.7955340290923704 InChI=1S/C16H24O3/c1-10(2)12-7-8-16(3,18)14-6-5-11(9-13(12)14)15(17)19-4/h9,12-14,18H,1,5-8H2,2-4H3 796.0;1408.0;796.0;1539.0;348.0;1308.0;696.0;1244.0;696.0;1492.0;1144.0 2 81.0695:[C][C][C]C(=[C])[C];93.0696:C(=[C])([C])[C]([C])[C][C];95.048:[C][C]C(=[C])[C]O[C];95.0856:C(=[C])([C])[C]([C])[C][C];109.0639:[C]([C][C][C]=[C])[C]([C])[O];121.1011:[C][C][C](C(=[C])[C])[C][C][C];127.0736:[C]([C]C(=[C])C(=O)O[C])[C];189.1284:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])[C]=[C];205.1588:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])C(=[C])[C];209.1162:[C]1[C]C(=[C][C]2[C][C][C][C]([C]12)[O])C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]([C][C][C]([C]12)[O])[C]=[C])C(=O)O[C] 264.172544628 CNP0164954 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FGBAXPIEQLUJJH 502.7277986625341 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0164954 0.8759408799718652
0.7937355093414138 InChI=1S/C16H24O3/c1-12-6-3-2-4-7-13-8-5-9-14(13)15(17)10-11-16(18)19-12/h4,7,10-15,17H,2-3,5-6,8-9H2,1H3 960.0;1520.0;796.0;1256.0;696.0;1492.0;796.0;696.0;1244.0;1068.0;1056.0;708.0;796.0 2 81.0695:[C]1[C][C][C][C]1[C];91.0555:[C]1[C][C][C]([C]1[C])[C];93.0696:[C](=[C])[C]1[C][C][C][C]1;95.048:[C]([C][C]=[C])[C][C][O];95.0856:[C](=[C])[C]1[C][C][C][C]1;109.0639:[C]=[C][C]([C]([C])[C][C])[O];121.1011:[C][C][C]=[C][C]1[C][C][C][C]1;127.0736:[C]([C])[C]([C])OC([C]=[C])=O;153.0549:[C]([C])[C][C]OC([C]=[C][C][O])=O;189.1284:[C][C][C]=[C][C]1[C][C][C][C]1[C][C]=[C][C]=O;205.1588:[C]([C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O])[C][C];209.1162:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)[O])[O];235.1355:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C][C])[O] 264.172544628 CNP0139165 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H20O3-H]+ UHFFFAOYSA DDFOHHVPBOQQDW 501.59124655767806 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0139165 0.867777557348531
0.7933613766276196 InChI=1S/C16H24O3/c1-10-5-4-7-16(2)8-6-11-12(9-18-3)15(17)19-14(11)13(10)16/h11-14H,1,4-9H2,2-3H3 1392.0;1244.0;1044.0;1504.0;1144.0;1504.0;796.0;1256.0;1504.0;1492.0;1256.0;1056.0;796.0;708.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C]([C])C(=[C])[C][C][O];95.0856:[C]1[C][C][C][C]C1=[C];109.0639:[C]([C][C])C(=[C])[C][C][O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];153.0549:[C](=[C])[C][C]OC([C][C]O[C])=O;189.1284:[C]1[C][C]C2([C])[C][C][C]([C])[C]([C]2C1=[C])[O];205.1588:[C]1[C][C][C]2[C][C][C]([C][C]O[C])[C][C]2C1=[C];209.1162:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C]C1([C])[C];235.1355:[C]1[C][C][C]2[C][C][C]3[C]([C][O])C(=O)O[C]3[C]2C1=[C] 264.172544628 CNP0077897 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OCZYALGLUPTEFV 501.354818059669 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0077897 0.8769613905569003
0.792925403842595 InChI=1S/C16H24O3/c1-6-11(2)8-7-9-16(4,19-5)14-13(17)10-12(3)15(14)18/h6,8,10,14-15,18H,1,7,9H2,2-5H3 348.0;796.0;808.0;1520.0;348.0;1056.0;712.0;696.0;708.0;1044.0;1144.0 2 81.0695:[C](=[C])C([C])=[C][C];95.048:C1([C])=[C]C([C][C]1)=O;95.0856:[C](=[C])C([C])=[C][C][C];121.1011:[C](=[C])C([C])=[C][C][C][C][C];127.0736:[C]([C])C([C])([C][C]=O)O[C];131.0702:[C]([C]=O)([C][O])[C]([C])O[C];153.0549:[C]1=[C]C([C]([C]1[O])[C]([C])O[C])=O;189.1284:[C](=[C])C([C])=[C][C][C][C]([C])[C][C]([C][C])[O];205.1588:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];209.1162:[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C];235.1355:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=[C][C]1[O])=O)O[C] 264.172544628 CNP0436693 C16H24O3 81.0695:[C6H9]+;95.048:[C6H5O+H]+H+;95.0856:[C7H11]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZSDRAYJWKLHQAL 501.0793105006244 81.0695_313.0;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0436693 0.8763742325762092
0.7922628471321057 InChI=1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1244.0;348.0;1044.0;796.0;708.0;796.0;1144.0 2 81.0695:[C]([C])C(=[C])[C][C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C][C]C([C])=[C][C][O];95.0856:[C]([C][C][C][C])[C]=[C];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C]C([C])=[C]C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=[C][C][O];205.1588:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C][O];209.1162:[C]1[C]C([C][C]C1([C])[C])=C([C][O])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)[O] 264.172544628 CNP0347866 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H11]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PMMWVYKBDULGDG 500.6606160584352 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0347866 0.8713096830332877
0.7913724106663163 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3 1044.0;1244.0;1044.0;796.0;1539.0;348.0;1144.0;960.0;2020.0;696.0;1044.0;1144.0 2 81.0695:[C]([C])[C]=C([C])[C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]1[C]C([C])=[C][C][C]1;109.0639:[C]([C])([C][O])[C][C]([C])[C];121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C]=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];205.1588:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];209.1162:[C]1[C]C(=[C][C]([C]1)[C][C]([C])[C][O])C(=O)O[C];235.1355:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C][C][O])C(=O)O[C] 264.172544628 CNP0123705 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XRCMEOXEWNTAPL 500.0979158496133 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0123705 0.872426178007088
0.7887083527911045 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-10-13(17)16-14(18)11-9-12-15(16)19/h9,11-12,18-19H,2-8,10H2,1H3 448.0;1672.0;1784.0;1584.0;448.0;1672.0;348.0;1672.0 2 95.048:[C]([C])[C][C]C([c])=O;109.0639:[C]([C])[C][C][C]C([c])=O;127.0736:[C]([C])[C][C]C([c][c][O])=O;153.0549:[c]1[c][c]c(c(C([C])=O)c1[O])[O];189.1284:[C]([C])[C][C][C][C][C][C][C]C([c][c][c])=O;205.1588:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;209.1162:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;235.1355:[C]([C])[C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 264.172544628 CNP0249128 C16H24O3 95.048:[C6H8O-H]+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA HVIXPHVEZYJOGW 498.4143977320504 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0249128 0.8731965940065393
0.7882480374263661 InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3 1044.0;1044.0;796.0;1504.0;796.0;708.0;696.0;1044.0;696.0;1492.0;1144.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:[C]([C][O])[C]1[C][C]1[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1([C][C]([C])[C][C]1)[C]=O;121.1011:[C]([C][C]([C])[C])C1([C])[C][C]1;127.0736:[C]1[C]O[C](C21[C][C]2)O[C];153.0549:[C]1([C]O[C](C21[C][C]2)O[C])[C]=O;189.1284:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]C2=O;205.1588:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;209.1162:[C]1([C])[C]C([C]2[C]O[C](C32[C]C13[C])O[C])=O;235.1355:[C]12[C][C][C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O 264.172544628 CNP0327282 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WDZQKXZDBJTSQX 498.1235071836354 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0327282 0.873735669160219
0.7881485519097361 InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3 1404.0;1404.0;1504.0;1392.0;1404.0;1392.0;1404.0;1492.0;1404.0;1256.0;808.0;696.0;696.0 2 81.0695:[C][C]C(=[C][C])[C];93.0696:C([C])(=[C][C][C][C])[C];95.048:[C][C]C(=[C][C])[C][O];95.0856:[C]([C][C]=[C])[C][C][C];109.0639:C([C])(=[C][C][C][C])[C][O];121.1011:[C]([C])([C])[C]([C])[C][C]=[C][C];127.0736:[C]([C])[C]([C]([C])[C])O[C]=O;131.0702:[C]([C])([C])[C]OC(=O)O[C];153.0549:C([C])(=[C][C][C][C])[C]OC(=O)[O];189.1284:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C][C])[O];205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C]([C])[C])[O];209.1162:[C]1[C]C2=[C][C]([C]1)[C]([C]([C])[C])OC(=O)O[C]2;235.1355:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C])OC(=O)O[C]2 264.172544628 CNP0255167 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QYBYAPRLUIGWLI 498.0606385533252 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0255167 0.8660950905967217
0.7867319580555006 InChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18) 960.0;1392.0;1244.0;1044.0;1592.0;1056.0;708.0;1144.0;696.0;1408.0;696.0;1044.0 2 81.0695:[C][C]C([C])=[C][C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C]([C])=[C][C][C]O[C];95.0856:[C]1[C]C([C])=[C][C][C]1;109.0639:[C]1[C][C]([C]=[C][C]1)O[C];121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];153.0549:[C]1[C][C](C(=[C][C]1)C(=O)[O])O[C];189.1284:[C]1[C]C([C])=[C][C]([C]=[C][C]=O)[C]1[C]([C])[C];205.1588:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C]([C])[C])[O];209.1162:[C][C]C([C])=C1[C][C](C(=[C][C]1)C(=O)[O])O[C];235.1355:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C])C(=O)[O])O[C] 264.172544628 CNP0131689 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H7O+H]+H+;121.1011:[C9H13]+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA REZDTXWWKPWVRA 497.16543975114297 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0131689 0.8684511559939819
0.7846153454147508 InChI=1S/C16H24O3/c1-5-13(9-8-12(4)17)10-16(7-3)11-14(6-2)15(18)19-16/h8-9,11,13H,5-7,10H2,1-4H3 796.0;1256.0;796.0;1256.0;1056.0;1056.0;796.0;796.0;348.0;1256.0;896.0 2 81.0695:[C]([C])[C]([C]=[C])[C];93.0696:[C]([C])[C]=[C][C][C][C];95.048:[C](=[C]C([C])=O)[C][C];95.0856:[C]([C])[C]=[C][C][C][C];109.0639:[C](=[C]C([C])=O)[C]([C])[C];121.1011:[C]([C])[C]([C]=[C])[C][C][C][C];127.0736:[C]([C])[C]1[C]=C([C])C(=O)O1;189.1284:[C]([C])[C]=[C][C]([C][C])[C][C][C]=[C]C([C])=O;205.1588:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;209.1162:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])O[C]=O;235.1355:[C]([C])C1=[C]C([C][C])([C][C][C]=[C]C([C])=O)OC1=O 264.172544628 CNP0355548 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H8O2+2H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H19O3]+ UHFFFAOYSA YKBFZCLRVPKNRE 495.8278728154841 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0355548 0.8649656556677785
0.7821553999754481 InChI=1S/C16H24O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12-13,17H,5-7H2,1-4H3 1656.0;1492.0;796.0;1539.0;348.0;1492.0;1044.0;1492.0;696.0;1656.0;1492.0 2 81.0695:[C]([C][C])[C]([C])[C];95.048:[C]([C])C(=[C])[C]O[C];95.0856:[C]([C][C][C][C])[C][C];109.0639:[C]1[C][C][C]([C][O])[C]1[C];121.1011:[C]1[C][C][C]([C][C])C1([C])[C];127.0736:[C](=[C][C]([C])[C])C(=O)O[C];153.0549:[C]([C])(C(=[C])C(=O)O[C])[C][C][O];189.1284:[C]1[C][C]2[C][C][C](C32[C]([C])[C]=[C]C13[C])[O];205.1588:[C]1[C][C]2[C]([C])[C][C](C32[C]([C])[C]=[C]C13[C])[O];209.1162:[C]1([C])C(=[C]C([C])([C])[C]1[C]([C])[O])C(=O)O[C];235.1355:[C]1[C][C]2[C][C][C](C32[C]C(=[C]C13[C])C(=O)O[C])[O] 264.172544628 CNP0299372 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DNRAOJZIENMCLJ 494.2733410037633 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0299372 0.8707694043430658
0.7820773745643977 InChI=1S/C16H24O3/c1-10-6-5-9-16(4,18)12(3)14-13(8-7-10)11(2)15(17)19-14/h6,12-14,18H,2,5,7-9H2,1,3-4H3 796.0;1156.0;1244.0;796.0;1244.0;1156.0;1504.0;1144.0;1044.0;1516.0;1056.0;796.0;696.0 2 81.0695:[C]([C][C])=C([C])[C];93.0696:[C]([C][C][C][C])=[C][C];95.048:[C]([C][C][C]([C])[O])=[C];95.0856:[C]([C][C])=C([C])[C][C];109.0639:[C]([C][C][C]([C])[O])=[C][C];121.1011:[C]([C][C][C]([C])[C][C])=[C][C];127.0736:[C]([C])([C]([C])[O])C([C])([C])[O];131.0702:[C]([C])([C]O[C]=O)[C]([C])[O];153.0549:C1(=[C])[C][C]([C][C]([C])[O])OC1=O;189.1284:[C]([C])=C([C])[C][C][C](C(=[C])[C]=O)[C][C][C];205.1588:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];209.1162:[C]([C])C([C])([C]([C])[C]1[C]([C])C(=[C])C(=O)O1)[O];235.1355:[C]=1[C][C]C([C])([C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O] 264.172544628 CNP0287241 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H12O2-H]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA BUQLXKSONWUQAC 494.2240338192776 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0287241 0.869068301301796
0.7815907844068603 InChI=1S/C16H24O3/c1-10-7-13(17)9-16(3)6-5-12(8-14(10)16)11(2)15(18)19-4/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1=[C][C]([C][C]([C])[C]1)[O];121.1011:[C]1[C][C]([C][C][C]1[C])[C]=[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])[O])[C]=[C];205.1588:[C]1[C][C]([C][C]2C([C])=[C][C]([C]C12[C])[O])[C]=[C];209.1162:C([C])(=[C][C][O])[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245337 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HSXFKSINGQAXAS 493.9165392435536 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0245337 0.8756463539002417
0.7801065632267075 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h12-14,17H,1-2,5-9H2,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C][C](C(=[C])[C][C]1)[O];121.1011:[C]1[C][C][C][C]([C]=[C])[C]1[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])[C]=[C];205.1588:[C]1[C][C]([C][C]2C(=[C])[C]([C][C]C12[C])[O])[C]=[C];209.1162:C(=[C])([C]([C])[C][C]C(=[C])[C]([C])[O])C(=O)O[C];235.1355:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)[O] 264.172544628 CNP0134925 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA NQKXVQHIMTZMHW 492.9786041969815 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0134925 0.8800607373983284
0.7744443540325723 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3 1244.0;1408.0;796.0;1044.0;348.0;1308.0;1144.0;1044.0;696.0;1044.0;796.0 2 81.0695:[C][C][C]([C])[C][C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C([C])(=[C][C])C([C])=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1[C][C][C]C(=[C][C])[C]1[C];127.0736:[C]([C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C];205.1588:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C][C];209.1162:[C]([C])([C]([C])[C][C]=C([C])C([C])=O)C(=O)O[C];235.1355:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[C]C(=O)O[C] 264.172544628 CNP0311929 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H7O+H]+H+;121.1011:[C9H13]+;127.0736:[C7H12O2-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FTOXNMDBPIADPU 489.40044178074646 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0311929 0.8706867411061995
0.7731420248303214 InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3 1404.0;1504.0;1404.0;1392.0;1404.0;1404.0;1392.0;1504.0;1492.0;1056.0;708.0;960.0;696.0 2 81.0695:[C][C]=[C][C][C][C];93.0696:[C]([C]=[C][C][C])[C][C];95.048:[C](=[C])[C][C][C][C]=O;95.0856:[C]([C]=[C])[C]([C])[C][C];109.0639:[C][C]=[C][C][C][C][C]=O;121.1011:[C](=[C])[C]([C])[C]([C])[C]([C])[C];127.0736:[C](=[C])[C]([C][C])O[C]O[C];131.0702:[C]([C])([C][C]=O)[C](O[C])[O];153.0549:[C](=[C])[C]([C][C][C]=O)O[C]O[C];189.1284:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1)=O;205.1588:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;209.1162:[C]1[C]C([C]2[C]([C])[C](O[C])OC1([C])[C]2[C])=O;235.1355:[C]1[C]=[C]C23[C][C]C([C]([C][C](O[C])O2)C3([C])[C]1)=O 264.172544628 CNP0392430 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FVTXNULUHYXYOE 488.5774510989669 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0392430 0.863090646759115
0.7712296680615046 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11,13,17H,5-8H2,1-4H3 1392.0;1492.0;1492.0;796.0;348.0;1392.0;696.0;696.0;1044.0 2 81.0695:[C]1[C][C]([C])[C][C]1;93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]([C])([C])[C]([C])[C][C];121.1011:[C]1[C][C]2[C][C][C][C]2[C]1[C];153.0549:C([C])(=C([C][O])C(=O)O[C])[C][C];189.1284:[C]1[C][C]2[C][C][C]C32C([C])=[C][C](C13[C])[O];205.1588:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C](C13[C])[O];209.1162:[C]1[C][C][C]2C([C])=C([C](C12[C])[O])C(=O)O[C];235.1355:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])[O])C(=O)O[C] 264.172544628 CNP0261672 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DZFYCBVMBWCTAG 487.3689611117548 81.0695_313.0;93.0696_286.4;95.0856_299.7;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0261672 0.8642588970296566
0.7708339328045997 InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3 1291.0;1668.0;1056.0;1504.0;708.0;1768.0;448.0;1668.0;696.0;1156.0;1144.0 2 81.0695:[C]([C])([C])[C][C][C];93.0696:[C]([C])[C][C][C][C][C];95.048:[C]([C])=[C][C]([C][C])[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[C]([C])[C][C][C][C]([C])[O];121.1011:C1([C])=[C][C][C]2[C][C]1[C]2[C];127.0736:[C]1[C][C]2[C]O[C]([C]12)O[C];189.1284:[C]([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;205.1588:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;209.1162:C1([C])=[C][C]2[C]3[C][C]1C3([C][C]=O)[C](O[C])O2;235.1355:[C][C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O 264.172544628 CNP0299380 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MCUOTNFFHWLCLN 487.1188811563016 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0299380 0.8587517785602299
0.7685180019896002 InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3 348.0;1244.0;2020.0;1584.0;1572.0;1324.0;796.0;696.0;1920.0;696.0;1572.0;1772.0 2 81.0695:C([C])([C])([C])[C][C];93.0696:[c]([c])[C]([C])[C]([C])[C];95.048:c([c][c])([c])[C]O[C];95.0856:[C]1[C][C][C]([C])[C]1[C];109.0639:[c]([c][c][C][C])[C]O[C];121.1011:[C]1[C][C]C([C])([c][c])[C]1[C];127.0736:c([c][c][c][O])([c])[C]O[C];153.0549:c1([c][c]c(c([c]1)[O])[O])[C]O[C];189.1284:[C]1[C][C]C([C])(c([c])c([c][c])[O])C1([C])[C];205.1588:[C]1[C][C]C([C])([c][c]c([c])[C]O[C])C1([C])[C];209.1162:[C]([C])[C]([C])c1[c]c([c]c(c1[O])[O])[C]O[C];235.1355:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1 264.172544628 CNP0301423 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H17O]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WBWSSBOUYGDHAI 485.6553575886073 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0301423 0.8507972933146247
0.7671180791865873 InChI=1S/C16H24O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h6-7,11-12,14-15H,1,8-9H2,2-5H3 1044.0;1056.0;808.0;1768.0;360.0;1156.0;1044.0;1056.0;696.0;1044.0;1056.0 2 81.0695:C([C])(=[C])[C][C][C];93.0696:[C](=[C])[C][C]C([C])=[C];95.048:[C](=[C])[C]([C][C][C])[O];95.0856:[C](=[C])[C][C]C([C])=[C];109.0639:[C](=[C])[C]([C]C([C])=[C])[O];121.1011:C1([C])=[C][C]([C])[C][C]([C])[C]1;127.0736:[C]([C])[C]([C]OC([C])=O)[C];189.1284:[C](=[C])[C]1[C]2[C]=[C][C]([C])C([C])([C]O1)[C]2[C];205.1588:[C](=[C])[C]1[C]2C([C])=[C][C]([C])C([C])([C]O1)[C]2[C];209.1162:[C](=[C])[C]1[C][C]([C])C([C]OC([C])=O)([C]O1)[C];235.1355:[C](=[C])[C]1[C]2[C]=[C][C]C([C]OC([C])=O)([C]O1)[C]2[C] 264.172544628 CNP0362349 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JBTQEJHRGJHHHA 484.7706938491327 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0362349 0.8507249208914699
0.7643633441050731 InChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3 1244.0;1144.0;796.0;1668.0;1068.0;696.0;1404.0;696.0;696.0;796.0;1256.0;1508.0 2 81.0695:[C]=1[C][C]([C])[C][C]1;93.0696:[C]=1[C]C([C])([C])[C][C]1;95.048:C(=[C])([C])[C]([C][C])[O];95.0856:[C]=1[C]C([C])([C])[C][C]1;121.1011:[C]([C])C=1[C]C([C])([C])[C][C]1;127.0736:C1(=[C])[C]OC([C])([C]1)O[C];131.0702:[C]1[C]OC([C])([C]1[O])O[C];153.0549:[C][C]C1([C](C(=[C])[C]O1)[O])O[C];189.1284:[C]1([C])[C][C]([C]C=2[C]C([C])([C])[C]C12)O[C];205.1588:[C]([C])([C])[C]=C([C]C([C])([C])[C])[C](C(=[C])[C])[O];209.1162:[C]1([C])[C]C2(C(C(=[C])[C]O2)(C([C])=[C]1)[O])O[C];235.1355:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C][C]([C])[C]C13)[O])O[C] 264.172544628 CNP0357820 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA AZRNIYBMPDJCCN 483.0298734030129 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0357820 0.8485628011892795
0.7642043260900547 InChI=1S/C16H24O3/c1-9(17)12-13(18)10(15(2,3)4)8-11(14(12)19)16(5,6)7/h8,18-19H,1-7H3 1324.0;896.0;1784.0;1584.0;1672.0;1784.0;808.0;1572.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:[c][c][c]C([C])([C])[C];109.0639:c([c]C([C])([C])[C])([c])[O];153.0549:C([C])(c1c([c][c][c]c1[O])[O])=O;189.1284:c([c]c([c][O])C([C])([C])[C])([c])C([C])([C])[C];205.1588:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];209.1162:C([C])(c1c([c][c]c(c1[O])C([C])([C])[C])[O])=O;235.1355:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])[C]([C])[C] 264.172544628 CNP0030036 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YQCPHIAZSZWIDY 482.9293839535181 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0030036 0.8437448365867873
0.7543104937670128 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,17H,2-10H2,1H3 448.0;1244.0;1320.0;448.0;1244.0;348.0;1144.0 2 95.048:[C]([C])[C][C]C(=[C])[O];109.0639:[C]([C])[C][C][C]C(=[C])[O];127.0736:[C]([C])[C][C]C(=[C][C]=O)[O];153.0549:[C]([C])C(=C1C([C]=[C]C1=O)=O)[O];205.1588:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;209.1162:[C]([C])[C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];235.1355:[C]([C])[C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O] 264.172544628 CNP0134820 C16H24O3 95.048:[C6H9O-2H]+;109.0639:[C7H11O-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA CKOHKAIAGBBASB 476.677100126296 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 7 26 829 829_CNP0134820 0.852185942841841
0.7531830783761998 InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3 1392.0;1244.0;1044.0;1156.0;1539.0;1144.0;808.0;696.0;1492.0;696.0;1044.0;696.0 2 81.0695:[C]([C])[C]([C])[C]=[C];91.0555:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]=[C][C]([C])[C]1;95.048:[C]([C])[C][C]C([C])=O;95.0856:[C]1[C][C]=[C][C]([C])[C]1;109.0639:[C]([C])[C]([C])C(=[C])[C][O];121.1011:[C]1[C][C]=[C]C([C])([C]1[C])[C];127.0736:C([C])([C]([C])[C]C([C])=O)=O;189.1284:[C]1[C][C]=C([C][C])C([C])([C]1[C])[C]C([C])=O;205.1588:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1162:C([C])([C]1[C][C](C(=[C])[C]([C])[C]1C([C])=O)[O])=O;235.1355:[C]1[C][C]=C2[C]([C][C]([C]=O)[C](C([C])=O)C2([C])[C]1)[O] 264.172544628 CNP0169227 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ULYNRVYLRQWJPH 475.96464404412393 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0169227 0.8609627457955559
0.7528699553681922 InChI=1S/C16H24O3/c1-10-11(17)6-16(19-5)9-15(18)8-13(2,3)7-12(15)14(10,16)4/h12,18H,1,6-9H2,2-5H3 1392.0;1492.0;1156.0;1244.0;1156.0;1056.0;1056.0;696.0;1244.0;696.0;1492.0;1392.0 2 81.0695:[C](=[C])[C]([C])[C][C];93.0696:[C]1[C]C([C])([C])[C][C]1;95.048:[C]1[C][C]([C])[C][C]1[O];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C]C1([C])[O];121.1011:[C](=[C])[C]([C])[C][C][C]([C])[C];127.0736:[C]([C]C([C])([C][C])O[C])=O;153.0549:[C](=[C])C([C][C]([C][C][O])O[C])=O;189.1284:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1)[O];205.1588:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];209.1162:C1(=[C])C([C]C2([C]C([C])([C]C12[C])[O])O[C])=O;235.1355:C1(=[C])C([C]C2([C]C3([C][C][C][C]3C12[C])[O])O[C])=O 264.172544628 CNP0413344 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LKHRICKNQALAJX 475.7667698680741 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0413344 0.8557553802325513
0.7521793282311028 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3 1439.0;1044.0;796.0;1592.0;1539.0;348.0;1044.0;696.0;1256.0;696.0 2 81.0695:[C]1[C][C][C]([C])[C]1;95.048:C1([C][C][C]([C])[C]1)=O;95.0856:[C][C][C]([C])[C]([C])[C];109.0639:C1([C][C]C([C])([C]1)[C])=O;121.1011:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;127.0736:[C]([C])=C([C])C(=O)O[C][C];153.0549:C1([C][C]([C]O[C]=O)[C]([C])[C]1)=O;205.1588:[C]([C])=C([C])[C]O[C]1[C][C][C]([C])[C]([C])[C]1[C];209.1162:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1O[C]=O)=O;235.1355:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C]=[C])=O)=O 264.172544628 CNP0212434 C16H24O3 81.0695:[C6H8]+H+;95.048:[C6H8O-H]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA NTQLFJJSDMFFOW 475.3303366702112 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0212434 0.8534233841932977
0.7517154887149696 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,18H,2-10H2,1H3 448.0;1408.0;1320.0;448.0;1408.0;348.0;1144.0 2 95.048:[C]([C])[C][C]C([C])=O;109.0639:[C]([C])[C][C][C]C([C])=O;127.0736:[C]([C])[C][C]C([C]=[C][O])=O;153.0549:[C]([C])C(C1=C([C]=[C]C1=O)[O])=O;205.1588:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;209.1162:[C]([C])[C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;235.1355:[C]([C])[C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O 264.172544628 CNP0274477 C16H24O3 95.048:[C6H8O-H]+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA XWGJQTPQMMCMGQ 475.03721907831584 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 7 26 829 829_CNP0274477 0.8540711441745834
0.749359346259127 InChI=1S/C16H24O3/c1-9-5-7-15(3)12(9)13-11(6-8-16(15,4)18)10(2)14(17)19-13/h10-11,13,18H,5-8H2,1-4H3 1144.0;1244.0;796.0;1504.0;1168.0;696.0;1056.0;960.0;1516.0;696.0;1056.0;696.0 2 81.0695:[C]1[C][C]=[C][C]1[C];93.0696:[C]1[C]C([C])=[C][C]1[C];95.048:[C][C]C([C])=[C][C][O];95.0856:[C]1[C]C([C])=[C][C]1[C];109.0639:[C][C][C]([C]([C])[C]=O)[C];121.1011:[C]1[C]C([C])=[C]C1([C])[C][C];127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;153.0549:[C]([C][C]1[C]C(=O)O[C]1)[C]([C])[O];189.1284:[C]1[C]C([C])=C2[C]([C][C][C][C]([C])C12[C])[O];205.1588:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];209.1162:[C]1[C][C]2[C]([C])C(=O)O[C]2[C][C]([C])C1([C])[O];235.1355:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]C(=O)O3 264.172544628 CNP0361547 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KPANTTZNWNQAGE 473.5482842661715 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0361547 0.8462824364674567
0.7466000495197525 InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3 1772.0;1572.0;1784.0;1584.0;348.0;1572.0;908.0;696.0;1572.0 2 95.048:[c]([c])c(c([C])[c])[O];109.0639:[c]([c])c(c([C][C])[c])[O];121.1011:[C]([C][C][C]([C])[C])=C([C])[C];127.0736:[C]([C][c][c][O])C([C])([C])[O];153.0549:[C]([C]c([c][c][O])[c][O])[C]([C])[O];189.1284:[C]([C][C]C([C])([C][C][c][c][c])[O])=C([C])[C];205.1588:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];209.1162:[c]1[c]c([c]c([C][C]C([C])([C][C])[O])c1[O])[O];235.1355:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C] 264.172544628 CNP0216890 C16H24O3 95.048:[C6H6O]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H11O2]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YCQASRKFQYMOAM 471.8045811373121 95.048_406.3;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0216890 0.838292505145297
0.7450625421686792 InChI=1S/C16H24O3/c1-10-8-12-5-4-11(2)16(3,14(19)6-7-17)15(12)13(18)9-10/h4-5,10,12-13,15,17-18H,2,6-9H2,1,3H3 1044.0;1492.0;1156.0;1044.0;1044.0;1144.0;1044.0;696.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C](=[C])[C][C][C][C];91.0555:[C](=[C][C]=[C])[C]([C])[C];93.0696:[C]1([C])[C][C][C][C][C]1;95.048:[C](=[C])[C]([C])C([C])=O;95.0856:[C](=[C])[C][C][C]([C])[C];109.0639:[C][C]C([C]([C])[C]=[C])=O;121.1011:[C](=[C][C]=[C])[C][C][C]([C])[C];127.0736:[C]([C]C([C]([C])[C]=[C])=O)[O];189.1284:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C][C];205.1588:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C]([C])[C];209.1162:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]([C]1)[C][O];235.1355:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O] 264.172544628 CNP0073131 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MQBHCVAXEBYDLD 470.83297256022286 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0073131 0.8505447770619563
0.7433712042729631 InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3 1492.0;1492.0;1856.0;1056.0;1044.0;708.0;1492.0;1144.0;1144.0;696.0;1439.0;796.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:[C][C][C][C]([C])[C][C];95.048:[C][C][C]=[C]C([C])=O;95.0856:[C]([C])[C]([C])[C][C][C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C]1([C])[C][C]([C])O[C]1O[C];153.0549:[C]([C][C]=[C][C]=O)[C]O[C]O[C];189.1284:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C][C])[C]1)=O;205.1588:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;209.1162:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C](O[C])O[C]12;235.1355:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C](O[C])O[C]13)=O 264.172544628 CNP0251477 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZZZNNZMJLVBNDZ 469.764152690785 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0251477 0.845563107112357
0.7406921587890863 InChI=1S/C16H24O3/c1-10-6-7-14(3)11(2)12-8-13(17)19-16(12,18-5)9-15(10,14)4/h8,10-11H,6-7,9H2,1-5H3 796.0;1392.0;1244.0;1532.0;1056.0;1044.0;696.0;1404.0;696.0;1244.0;1504.0 2 81.0695:[C]([C])([C]=[C])[C][C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]1[C][C][C]([C])[C]1[C];109.0639:[C]([C])([C]=[C][C]=O)[C][C];121.1011:[C]1[C][C][C]([C])C1([C])[C][C];127.0736:[C]([C])[C]([C])[C][C](O[C])[O];153.0549:[C]([C])C1=[C]C(=O)OC1([C])O[C];189.1284:[C]1[C][C]([C])C2([C])[C][C]([C][C]([C])C12[C])[O];205.1588:[C]1[C][C]C2([C])[C][C](C(=[C])[C]([C])C12[C])O[C];209.1162:[C]1([C])C2=[C]C(=O)OC2([C][C]([C])[C]1[C])O[C];235.1355:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]C12[C])O[C] 264.172544628 CNP0209163 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZIIKFTNTIVKDCE 468.0711633410236 81.0695_313.0;93.0696_286.4;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0209163 0.8356781772858444
0.7405912467515866 InChI=1S/C16H24O3/c1-10-5-6-11-13-12(10)15(11,2)7-4-8-16(13,9-19-3)14(17)18/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1392.0;1856.0;1392.0;1144.0;708.0;1392.0;796.0;696.0;696.0;1056.0;696.0 2 81.0695:[C]1([C])[C][C][C]1[C];91.0555:[C]([C])[C]1[C][C][C]1[C];93.0696:C([C])(=[C])[C][C][C][C];95.0856:C([C])(=[C])[C][C]([C])[C];121.1011:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];127.0736:[C][C][C][C]([C]O[C])[C]=O;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];189.1284:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C]O[C];205.1588:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C][O];209.1162:[C]1[C][C]C([C]O[C])([C]2[C]C1([C])[C]2)C(=O)[O];235.1355:[C]1[C]=[C][C]2[C]3[C]1[C]2[C][C][C]C3([C]O[C])C(=O)[O] 264.172544628 CNP0144400 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.0856:[C7H10]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;131.0702:[C6H10O3]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YRNVWPXTFQGFGI 468.0073932386576 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0144400 0.8518486596914708
0.7398392452701352 InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3 1044.0;1144.0;1044.0;1056.0;1044.0;1056.0;1044.0;796.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C]1[C][C]([C])[C]1[C];91.0555:[C](=[C])[C]1[C][C]([C])[C]1;93.0696:[C](=[C])[C]1[C][C]([C])[C]1;95.048:C(=[C])(C([C])=O)[C][C];95.0856:[C]1[C]C([C])([C])[C]1[C];109.0639:[C](=[C])[C]1[C][C]([C][O])[C]1;121.1011:C(=[C])([C])[C]1[C][C]([C])[C]1[C];127.0736:C(=[C])(C([C])=O)[C]([C])O[C];189.1284:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C]C([C]=[C])=O;205.1588:[C]([C]C(=[C])[C]1[C][C]([C])[C]1[C])[C]([C]=[C])O[C];209.1162:C(=[C])(C([C][C]1[C][C]C1([C])[C][O])=O)[C]O[C];235.1355:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1[O])=O 264.172544628 CNP0310033 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KTZVYIFKRSNKFH 467.5321752900397 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0310033 0.853123155281731
0.7372017624416867 InChI=1S/C16H24O3/c1-9-5-6-15(4)8-16(18)13(7-12(15)10(9)2)11(3)14(17)19-16/h9,11-13,18H,2,5-8H2,1,3-4H3 796.0;1592.0;1492.0;1504.0;1168.0;1056.0;1044.0;696.0;696.0;796.0;1256.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]([C])([C][C][C])[C]=O;95.0856:[C]([C])([C])C(=[C])[C][C];121.1011:[C]1[C][C]([C])C(=[C])[C][C]1[C];127.0736:[C]1([C])[C]([C])[C]([C])OC1=O;153.0549:[C]1([C])[C]([C][C])C([C])([O])OC1=O;189.1284:[C]1[C][C]([C])C(=[C])[C]2[C][C][C]([C]C12[C])[O];205.1588:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];209.1162:[C](=[C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];235.1355:[C]1[C][C]C(=[C])[C]2[C][C]3[C]C(=O)OC3([C]C12[C])[O] 264.172544628 CNP0138761 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WKOWPSNZNSWJGS 465.8654509415302 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0138761 0.8480182292218384
0.7353044828005748 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12,15,17H,1,3,6,10-11,13-14H2,(H,18,19) 348.0;796.0;696.0;896.0;796.0;612.0;348.0;712.0;796.0;612.0;972.0;348.0 2 81.0695:[C](=[C])[C][C]=[C][C];91.0555:[C](=[C])[C][C]=[C][C]=[C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C][O];95.0856:[C](=[C])[C][C]=[C][C][C];109.0639:[C]([C])=[C][C]=[C][C]([C])[O];121.1011:[C](=[C])[C][C]=[C][C][C]=[C][C];127.0736:[C]([C][C][C][C])[C]C(=O)[O];131.0702:[C]([C][C][C][O])[C]C(=O)[O];189.1284:[C]([C])=[C][C][C]=[C][C]=[C][C]([C][C][C][C])[O];205.1588:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C][C][C])[O];209.1162:[C]([C])[C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0183517 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;131.0702:[C6H11O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+ UHFFFAOYSA CZGIKANMUWRLIP 464.6664887569564 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0 12 26 829 829_CNP0183517 0.8440120027444584
0.7329356172254887 InChI=1S/C16H24O3/c1-15(2)6-11-13(7-15)16(3,18-4)5-10-8-19-9-12(10)14(11)17/h8-9,11,13-14,17H,5-7H2,1-4H3 1044.0;1044.0;1056.0;1256.0;796.0;1584.0;696.0;1244.0;696.0;1156.0;1920.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:c1([C])[c]o[c]c1[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1([C][C]([C])[C][C]1)[C][O];121.1011:[C]1[C]C([C])([C])[C][C]1[C][C];127.0736:[c]([C][C]([C])O[C])[c][C][O];153.0549:c1([C][C]O[C])[c]o[c]c1[C][O];189.1284:c1([C])[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;205.1588:[c]1[C]C([C])([C]2[C]C([C])([C])[C][C]2[C][c]1)O[C];209.1162:c12[C]C([C])([C]([C])[C][C](c2[c]o[c]1)[O])O[C];235.1355:c12[C]C([C])([C]3[C][C][C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0179106 C16H24O3 81.0695:[C6H9]+;95.048:[C6H4O+2H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MJAOGWGGDHXKJE 463.1695137284347 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0179106 0.8282266510739776
0.7273928703438567 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3 448.0;448.0;2067.0;448.0;348.0;796.0 2 95.048:[c]1[c][c][c][c]c1[O];127.0736:[C]([C])[C][C][C][C]O[C]=O;153.0549:[c]1[c]c([c][c]c1[O])C(=O)O[C];205.1588:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c][c];209.1162:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;235.1355:[C]([C])[C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 264.172544628 CNP0388641 C16H24O3 95.048:[C6H5O+H]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA MBNSKHJDYXPONL 459.6668440292823 95.048_406.3;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 6 26 829 829_CNP0388641 0.8269909495887416
0.7267110136720434 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,13,15,17H,1,5,7-8,10H2,2-4H3 1308.0;1244.0;808.0;1068.0;1244.0;796.0;708.0;696.0;1332.0;696.0;1072.0 2 81.0695:[C]([C][C][C])=[C][C];91.0555:[C]([C][C][C]=[C])=[C][C];93.0696:C(=[C])([C])[C]([C])[C][C];95.048:[C]([C])C(=[C][C]=O)[C];95.0856:C(=[C])([C])[C]([C])[C][C];109.0639:[C][C][C]C(=[C][C]=O)[C];121.1011:C(=[C])([C])[C]([C])[C][C][C][C];189.1284:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])[C]=[C])[O];205.1588:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])C(=[C])[C])[O];209.1162:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C][C])[O];235.1355:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]([C])[C]=[C])[O] 264.172544628 CNP0249112 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PRBBTMOZJSVGSU 459.2359532174648 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0249112 0.8287799791811968
0.7192674239598554 InChI=1S/C16H24O3/c1-10-7-13(19-4)9-16(3)6-5-12(8-14(10)16)11(2)15(17)18/h7,12-14H,2,5-6,8-9H2,1,3-4H3,(H,17,18) 1044.0;1244.0;1056.0;1056.0;696.0;1044.0;1044.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1[C][C]([C][C][C]1[C])[C]=[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C][C]2C([C])=[C][C]([C][C]12)O[C])[C]=[C];209.1162:C([C])(=[C][C]O[C])[C][C][C]([C])C(=[C])C(=O)[O];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0025916 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XIHUKVRRMANBAH 454.5320696206503 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0025916 0.8375564123437629
0.7188539455269137 InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13-6-7-14(12(3)4)15(9-13)18-5/h6-7,9,11-12H,8,10H2,1-5H3 1224.0;1572.0;1684.0;1572.0;1572.0;1672.0;1967.0;448.0;896.0;696.0;1584.0;1224.0 2 81.0695:[c]([c])[c][C]([C])[C];91.0555:[C]([C])([C])c([c])[c][c];93.0696:[c]([c][c])[c][C]([C])[C];95.048:[c][c][c][c][c]O[C];95.0856:[c]([c][c])[c][C]([C])[C];109.0639:[c]1[c][c][c]c([c]1)O[C];121.1011:[c]([c]c([c])[C])[c][C]([C])[C];127.0736:[C]([C])([C])[C]C(=O)O[C][c];153.0549:c([c])([c][c]O[C])[C]OC([C])=O;205.1588:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];209.1162:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]O[C]=O;235.1355:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C])=O 264.172544628 CNP0168478 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H6O+2H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H11O2]+;153.0549:[C8H9O3]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA STRDLKHJGYWBET 454.2707770865969 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0168478 0.8214385825100563
0.718772375753334 InChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3 1392.0;1156.0;1244.0;1168.0;1056.0;1056.0;696.0;1408.0;696.0;1056.0;696.0 2 81.0695:[C]=[C][C][C][C][C];93.0696:[C]1([C])[C][C][C][C][C]1;95.048:[C]1[C][C][C][C]([C]1)[O];95.0856:[C]1([C])[C][C][C][C][C]1;109.0639:[C]1[C][C]([C])[C][C]([C]1)[O];121.1011:[C]=[C][C]1[C][C]([C])[C][C][C]1;127.0736:[C]1[C]C([C]([C])[C]([C])O1)=O;189.1284:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])[O];205.1588:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];209.1162:[C]1=[C][C][C]([C][O])C2([C])C([C][C]OC12[C])=O;235.1355:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]O[C]13)=O)[O] 264.172544628 CNP0156315 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZWZKIISAHBGTDY 454.2192300864568 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0156315 0.827690016842808
0.7167380698089234 InChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3 1492.0;1392.0;1856.0;1156.0;1156.0;1492.0;1056.0;1144.0;1144.0;696.0;1439.0;796.0 2 81.0695:[C][C]C(=[C])[C][C];93.0696:[C][C][C][C]([C])[C][C];95.048:[C]1([C])[C]O[C]([C])[C]1;95.0856:[C]([C])[C][C]([C])[C][C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C]1([C])[C]OC([C])([C]1)O[C];153.0549:[C]([C][C]=[C][C]=O)[C](O[C])O[C];189.1284:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]([C])[C]O[C]12;205.1588:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;209.1162:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C]OC12O[C];235.1355:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]OC13O[C])=O 264.172544628 CNP0120144 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HKQNDBGWZCGOEP 452.9336758400766 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0120144 0.8302563701568917
0.7165181529603588 InChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18) 1044.0;1408.0;1056.0;1056.0;696.0;1308.0;1044.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1[C][C][C]C(=[C][C])[C]1[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C]C2=C([C])[C]([C][C][C]12)O[C])[C]=[C];209.1162:C(=[C])([C]([C])[C][C]=C([C])[C]([C])O[C])C(=O)[O];235.1355:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0116719 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LUENTXRJJZAOQE 452.7947021329508 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0116719 0.8316418323523104
0.7163303692011276 InChI=1S/C16H24O3/c1-10-7-14(19-4)8-13-6-5-12(9-16(10,13)3)11(2)15(17)18/h8,10,12,14H,2,5-7,9H2,1,3-4H3,(H,17,18) 1044.0;1408.0;1056.0;1056.0;696.0;1308.0;1044.0;1056.0;696.0;1056.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C]([C])[C]1;109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C][C]2[C]([C])[C][C]([C]=C12)O[C])[C]=[C];209.1162:[C]([C][C]([C])C(=[C])C(=O)[O])[C]=[C][C]([C])O[C];235.1355:[C]1[C][C]([C][C]2[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0419111 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KQKVTGHCQMILPT 452.6760345304969 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0419111 0.8353439925223869
0.7146400132324183 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-12-8-13(17)9-16(12,4)11(14)3/h5,11-12,14H,6-9H2,1-4H3 1439.0;1539.0;796.0;1439.0;1539.0;348.0;796.0;696.0;1256.0;696.0 2 81.0695:[C]1[C][C][C][C]1[C];93.0696:[C]1([C])[C][C][C][C]1[C];95.048:[C]1[C]C([C][C]1[C])=O;95.0856:[C]1([C])[C][C][C][C]1[C];109.0639:[C]1([C])[C]C([C][C]1[C])=O;121.1011:[C]1[C][C]C([C])([C])[C]([C])[C]1;127.0736:[C]([C])=C([C])C(=O)O[C][C];205.1588:[C]([C])=C([C])[C]O[C]1[C][C][C]C([C])([C])[C]1[C];209.1162:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1O[C]=O)=O;235.1355:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C]=[C])=O)=O 264.172544628 CNP0115474 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WXJJTQQUCSKWGC 451.6078351775732 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0115474 0.8326054839856513
0.7118600866874292 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3 1308.0;1244.0;808.0;1068.0;1244.0;796.0;708.0;796.0;896.0;696.0;1072.0 2 81.0695:[C]([C][C][C])=[C][C];91.0555:[C]([C][C][C]=[C])=[C][C];93.0696:[C]([C])([C])C(=[C])[C][C];95.048:[C]([C])C(=[C][C]=O)[C];95.0856:[C]([C])([C])C(=[C])[C][C];109.0639:C([C])(=[C])[C]([C][C]=[C])[O];121.1011:[C]([C])([C])C(=[C])[C][C][C][C];189.1284:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C][C])[O];205.1588:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C]([C])[C])[O];209.1162:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]=[C])[O];235.1355:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C])[O] 264.172544628 CNP0139428 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H14O3+2H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MLDBFIQKOFQUHZ 449.85109530058713 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0139428 0.820255000567978
0.7117538480218867 InChI=1S/C16H24O3/c1-9-11(6-7-17)10(2)14(18)12-8-16(3,4)15(19-5)13(9)12/h15,17-18H,6-8H2,1-5H3 1572.0;1684.0;1584.0;808.0;1572.0;1256.0;1684.0;696.0;1572.0;696.0;1684.0;1672.0 2 81.0695:[c]([C])c([C])[c][C];91.0555:[c]1[C]C([C])([C])[C][c]1;93.0696:[C][C]c([c][C])[c][C];95.048:[c]([C])[c]c([C])[c][O];95.0856:[C][C]c([c][C])[c][C];109.0639:[c]([C])c([C])c([C])[c][O];121.1011:[c]([C])c1[c][C]C([C])([C])[C]1;127.0736:[C]([C]c([c])c([C])[c][O])[O];189.1284:c1([C])[c]c([C])c(c2[C]C([C])([C])[C]c12)[O];205.1588:[C][C]c1c([C])[c]c([C][C]([C])[C])c(c1[C])[O];209.1162:[C]([C]c1c([C])c([c]c(c1[C])[O])[C]O[C])[O];235.1355:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c([c]1)[O])[O] 264.172544628 CNP0257147 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OCWNKEZMOMOVTR 449.7839591021244 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0257147 0.8127630996311425
0.7113207428718413 InChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3 1492.0;1504.0;1492.0;1256.0;808.0;1492.0;1144.0;1492.0;696.0;1539.0;696.0 2 81.0695:[C][C][C][C]([C])[C];95.048:[C]([C][C]=O)[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.0639:[C]([C][C]=O)[C]([C])[C][C];121.1011:[C]1[C][C]C([C])([C])[C][C]1[C];127.0736:[C]([C])C1([C])[C][C]C(=O)O1;153.0549:[C]([C][C]=O)[C]([C])[C][C]C(=O)[O];189.1284:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]C12[C])=O;205.1588:[C]1[C]C(C([C])([C])[C]2[C][C][C]([C])[C]C12[C])=O;209.1162:[C]([C][C]=O)[C]1[C][C][C]C2([C])[C]1[C]C(=O)O2;235.1355:[C]1[C]C([C][C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O 264.172544628 CNP0430438 C16H24O3 81.0695:[C6H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JQBCYOREBVVBBP 449.5102637092068 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0430438 0.8333149223846538
0.7069467129305 InChI=1S/C16H24O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6,8-9,11,15,17-18H,7H2,1-5H3 1056.0;1256.0;2020.0;1324.0;796.0;1920.0;1684.0;696.0;1572.0;696.0;1672.0;1244.0 2 81.0695:[C]([C])([C])[C][C][C];91.0555:c1([C])[c][c][c][c][c]1;93.0696:[C]([C])([C])[C]([C])[c][c];95.048:c([C])([c])c([c])O[C];95.0856:[C]([C])([C])[C]([C])[c][c];109.0639:c([C])([c])c([c][c])O[C];121.1011:[C]([C])([C])[C]([C])[c][c][c][C];127.0736:[C]([C])[C][C][C]([C]([C])[O])[O];189.1284:[C]([C])([C])[C]([C])c1[c]c([C])c([c][c]1)O[C];205.1588:[C]([C])([C])[C]1[C][C]C([C])(c([c])c1[c][c][C])[O];209.1162:c1([C])[c][c]c([c]c1O[C])C([C])([C]([C])[O])[O];235.1355:c1([C])[c]c2[C]([C][C](C([C])(c2[c]c1O[C])[O])[O])[C] 264.172544628 CNP0393581 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H4+2H]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;127.0736:[C7H13O2-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SEGVFKZPKBQZRQ 446.7461500908324 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0393581 0.8127809195131405
0.706534870816329 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18) 1392.0;1492.0;1492.0;1144.0;696.0;1392.0;696.0;696.0;1044.0 2 81.0695:[C]1[C][C]([C])[C][C]1;93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]([C])([C])[C]([C])[C][C];121.1011:[C]1[C][C]2[C][C][C][C]2[C]1[C];153.0549:C([C])(=C([C]O[C])C(=O)[O])[C][C];189.1284:[C]1[C][C]C2([C][C])C([C])=[C][C](C12[C])O[C];205.1588:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C]([C]13)O[C];209.1162:[C]1[C][C][C]2C([C])=C([C](C12[C])O[C])C(=O)[O];235.1355:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])O[C])C(=O)[O] 264.172544628 CNP0386001 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JRFWRMCTZCWPFA 446.4858916079992 81.0695_313.0;93.0696_286.4;95.0856_299.7;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0386001 0.8264317638293196
0.7034614466607851 InChI=1S/C16H24O3/c1-9-6-5-7-11-8-12-13(10(2)15(17)19-12)14(18-4)16(9,11)3/h9,11-12,14H,5-8H2,1-4H3 796.0;1492.0;1244.0;1416.0;1044.0;1056.0;696.0;1492.0;696.0;1156.0;1392.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:C([C])(=[C][C][C])[C]=O;95.0856:[C]1[C][C][C][C]([C])[C]1;109.0639:[C]([C])=[C][C]([C][C])O[C];121.1011:[C]1[C][C][C]C([C])([C]1[C])[C];127.0736:[C][C][C][C][C][C]O[C]=O;153.0549:C1([C])=C([C]([C])OC1=O)[C]O[C];205.1588:[C]1[C][C][C]2[C][C]C(=[C][C])[C](C2([C])[C]1)O[C];209.1162:C1([C])=C2[C]([C][C]([C])[C]([C])[C]2O[C])OC1=O;235.1355:[C]1[C][C][C]2[C][C]3C(=[C]C(=O)O3)[C](C2([C])[C]1)O[C] 264.172544628 CNP0292321 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WCODIXDFMCJVPU 444.5436795798907 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0292321 0.8154934766178051
0.703311865416461 InChI=1S/C16H24O3/c1-15-7-4-8-16(2,14(17)18)13-11(15)6-5-10(9-19-3)12(13)15/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1392.0;1856.0;1656.0;1156.0;1144.0;708.0;1492.0;1144.0;1492.0;696.0;1144.0;1392.0 2 81.0695:[C]1([C])[C][C][C]1[C];91.0555:[C]([C])[C]1[C][C][C]1[C];93.0696:[C]([C])[C]1[C][C][C]1[C];95.048:[C][C][C][C]([C])[C]=O;95.0856:[C]([C][C])[C]([C])[C][C];109.0639:C(=[C])([C]O[C])[C][C][C];121.1011:[C]1[C]=[C][C]2[C][C]1C2([C])[C];127.0736:[C]([C])[C]C([C])([C])C(=O)[O];189.1284:[C]1[C]=C([C]O[C])[C]2[C]([C]1C2([C])[C])[C][C];205.1588:[C]1[C]=C([C][O])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C];209.1162:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2)[C]([C])C(=O)[O];235.1355:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3C(=O)[O] 264.172544628 CNP0283469 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OPWOCBPQMBCOJY 444.4491535798325 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0283469 0.8281977269318997
0.7003638058909324 InChI=1S/C16H24O3/c1-9-5-6-12(17)15(3)8-7-11-10(2)14(18)19-13(11)16(9,15)4/h10-13,17H,1,5-8H2,2-4H3 1392.0;1504.0;1504.0;1168.0;1056.0;1404.0;796.0;1492.0;696.0;1056.0;696.0 2 81.0695:[C][C]C(=[C])[C][C];93.0696:[C][C]C(=[C])[C]([C])[C];95.048:C(=[C])([C])[C]([C])[C][O];95.0856:[C][C]C(=[C])[C]([C])[C];109.0639:[C](=[C])[C]([C])[C]([C])[C][O];121.1011:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;189.1284:[C]1[C]C(=[C])C2([C])[C]([C][C][C]C2([C])[C]1)[O];205.1588:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];209.1162:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])C1([C])[C][O];235.1355:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C][C]2[C]1[O])[C]C(=O)O3 264.172544628 CNP0170157 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA GWYQLTDUSWYHRU 442.586164164677 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0170157 0.82362711729953
0.6928018761122481 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h2,11-14,17H,1,3-10H2 348.0;1160.0;1056.0;1160.0;1332.0;348.0;1056.0;1772.0;1056.0 2 81.0695:[C]([C])[C][C][C][C];95.048:[C]=[C][C]=[C][C]([C])[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[C]([C])[C]([C]=[C][C]=[C])[O];127.0736:[C]([C])[C][C][C]([C]=[C][O])[O];153.0549:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O];205.1588:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];209.1162:[C]([C])[C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O];235.1355:[C]([C])[C][C][C][C][C][C][C][C]([C]=[C]OC([C])=O)[O] 264.172544628 CNP0116809 C16H24O3 81.0695:[C6H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;127.0736:[C7H11O2]+;153.0549:[C8H9O3]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H21O3-2H]+ UHFFFAOYSA ZILUHCQIRKRPBY 437.8074970401344 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0116809 0.8096382848787443
0.6893551122083642 InChI=1S/C16H24O3/c1-14(2)8-5-9-15(3)12(14)7-6-11-10-13(17)19-16(11,15)18-4/h10,12H,5-9H2,1-4H3 1392.0;1532.0;1404.0;1056.0;1592.0;696.0;696.0;1244.0;1504.0 2 95.048:[C]([C][C]=[C][C]=O)[C];95.0856:[C]([C][C])C([C])([C])[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0736:[C][C][C][C]([C])[C](O[C])[O];153.0549:[C]1=[C]C(=O)OC1([C]([C])[C])O[C];189.1284:[C]1[C][C][C](C2([C])[C][C][C]C([C])([C])[C]12)[O];205.1588:[C]1[C]C(=[C])[C](C2([C])[C][C][C][C]([C])[C]12)O[C];209.1162:[C]1[C]C2=[C]C(=O)OC2(C([C])([C][C])[C]1)O[C];235.1355:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C][C]13)O[C] 264.172544628 CNP0235024 C16H24O3 95.048:[C6H6O]+H+;95.0856:[C7H13-2H]+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CJEOFTJYZKKWGO 435.6293576186366 95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0235024 0.8056786551176366
0.687186715815061 InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3 1044.0;1508.0;1156.0;1056.0;1492.0;1044.0;1056.0;1404.0;1492.0;696.0;1056.0;696.0 2 81.0695:[C]1[C][C][C][C][C]1;91.0555:[C]1[C][C][C][C]([C])[C]1;93.0696:[C]1[C][C]([C][C][C]1)[C];95.048:[C]([C])[C]([C])C([C])=O;95.0856:[C]1[C][C]([C][C][C]1)[C];109.0639:[C]([C])[C][C]([C])C([C])=O;121.1011:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];127.0736:[C]1[C]C([C]([C])[C]([C])O1)=O;189.1284:[C]1[C][C][C][C]2[C]=[C][C]([C])C([C])([C]12)[C]=O;205.1588:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C][C];209.1162:[C]1=[C][C]([C][C][C][O])[C]C([C])([C]=O)C1([C])[O];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]3[C]([C]12)C([C][C]O3)=O)[C][O] 264.172544628 CNP0250464 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KWZDAZLEQWOPGV 434.25906658699233 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0250464 0.8109624955527319
0.684791514896461 InChI=1S/C16H24O3/c1-10-8-11-4-7-16(19)13(18)5-6-15(16,3)14(11,2)9-12(10)17/h8,11-12,17,19H,4-7,9H2,1-3H3 1392.0;1856.0;1156.0;1056.0;1056.0;1492.0;1044.0;1044.0;696.0;1056.0;696.0 2 81.0695:[C][C][C][C]=[C][C];93.0696:[C][C][C]([C])[C]([C])[C];95.048:[C]1[C]C([C][C]1[C])=O;95.0856:[C]([C])[C]([C])[C]([C])[C];109.0639:[C]1=[C][C][C]([C])[C][C]1[O];121.1011:C1([C])=[C][C]([C])[C]([C])[C][C]1;127.0736:[C]1[C]C(C([C])([C]1[C])[O])=O;189.1284:[C]1[C][C]2[C]=C([C])[C][C]C2([C])[C]([C])[C]1[O];205.1588:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];209.1162:[C]1[C]C(C2([C][C][C][C]([C][C][O])C12[C])[O])=O;235.1355:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C][C]3C12[C])[O])[O])=O 264.172544628 CNP0228575 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XUIVUOMONAAENH 432.74544926689344 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0228575 0.822264807472485
0.6832116627858618 InChI=1S/C16H24O3/c1-10-13(17)7-6-11-8-14(18)12(9-16(10,11)4)15(2,3)19-5/h8-10,13,17H,6-7H2,1-5H3 1392.0;1492.0;1156.0;1056.0;1056.0;1392.0;1392.0;1044.0;696.0;1056.0;696.0 2 81.0695:[C]([C])[C]([C])[C]=[C];93.0696:[C]([C])[C]([C])C([C])=[C];95.048:C(=[C])([C]=O)[C]([C])[C];95.0856:[C]([C])[C]([C])C([C])=[C];109.0639:[C]([C])[C]([C])[C]=[C][C]=O;121.1011:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;127.0736:C(=[C])([C]=O)C([C])([C])O[C];189.1284:[C]([C])C1([C])[C]=C(C([C]=C1[C])=O)[C]([C])[C];205.1588:[C]1[C]C(=[C])C([C])([C]=[C][C]([C])[C])[C]([C])[C]1[O];209.1162:[C]([C][C]=[C]C(C(=[C])C([C])([C])O[C])=O)[C][O];235.1355:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])[C]([C])O[C])=O 264.172544628 CNP0077398 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA BPKIRHCZBVPYKX 431.7470814476312 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0077398 0.805333478286971
0.682003181944585 InChI=1S/C16H24O3/c1-9-5-6-15(4)14(2,3)11-8-16(9,15)12(17)7-10(11)13(18)19/h7,9,11-12,17H,5-6,8H2,1-4H3,(H,18,19) 1492.0;1492.0;1144.0;696.0;1392.0;696.0;696.0;1492.0 2 81.0695:C([C])([C])([C])[C][C];95.0856:[C]([C])([C])[C][C]([C])[C];127.0736:C(=[C])([C][C]([C])[C])C(=O)[O];153.0549:[C]([C])([C])[C][C]([C]=[C]C(=O)[O])[O];189.1284:[C]([C])C12[C][C]([C]=[C][C]1[O])C([C])([C])[C]2[C];205.1588:[C]1[C][C]([C])C23[C][C]([C]=[C][C]2[O])[C]([C])C13[C];209.1162:C1(=[C][C]([C]2[C][C]1C([C])([C])[C]2[C])[O])C(=O)[O];235.1355:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])[C]([C])C13[C] 264.172544628 CNP0395578 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H11]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OHVOURKKOMEQPG 430.9833970660165 81.0695_313.0;95.0856_299.7;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0395578 0.8148462635552961
0.6800393568392548 InChI=1S/C16H24O3/c1-14(18)7-5-12-11(10-14)4-9-16(3)15(12,2)8-6-13(17)19-16/h4,9,11-12,18H,5-8,10H2,1-3H3 1392.0;1156.0;1168.0;1244.0;808.0;1056.0;1392.0;1408.0;696.0;1056.0;696.0 2 81.0695:[C]=[C][C]([C])[C][C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:[C]1[C][C][C][C][C]1[O];95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C][C][C]([C])[C][C]1[O];121.1011:[C]1[C][C][C]([C]=[C])[C][C]1[C];127.0736:[C]1[C]C(=O)O[C]([C])[C]1[C];189.1284:[C]1[C][C]2[C]([C]=[C]C([C])([C]2[C])[O])[C][C]1[C];205.1588:[C]1[C][C]2[C]([C]=[C][C]([C])C2([C])[C])[C]C1([C])[O];209.1162:[C](=[C][C]([C]C([C])([C])[O])[C][C])[C]([C])O[C]=O;235.1355:[C]1[C][C]2[C]([C]=[C]C3([C])[C]2[C][C]C(=O)O3)[C][C]1[O] 264.172544628 CNP0073066 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PVEDCQZJTQKQDQ 429.7423823060479 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0073066 0.8085228446014459
0.6782872333789927 InChI=1S/C16H24O3/c1-18-15-12-9-11-14(16(15)19-2)10-7-5-3-4-6-8-13-17/h9,11-13H,3-8,10H2,1-2H3 1291.0;1772.0;1572.0;1572.0;708.0;1291.0;808.0;1572.0;1684.0;1572.0;720.0;1324.0 2 81.0695:[C]([C][C])[C][C][C];91.0555:[C]([C])[C][c][c][c][c];93.0696:[C]([C])[C][c][c][c][c];95.048:[c]([c])c([C])[c]O[C];95.0856:[C]([C][C][C])[C][C][C];109.0639:[C]([C])c([c][c])[c]O[C];121.1011:[C][C][C][C][C][c][c][c][c];127.0736:[c][c][c]c([c]O[C])O[C];189.1284:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C];205.1588:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];209.1162:[C]([C][C][C][C][c]c([c][O])O[C])[C][C][C]=O;235.1355:[C]([C][C][C][C]c1[c][c][c]c(c1[O])[O])[C][C][C]=O 264.172544628 CNP0189652 C16H24O3 81.0695:[C6H11-2H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CQJHXJXMZCEKEG 428.63514975790974 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0189652 0.8066829425536833
0.6766299882238829 InChI=1S/C16H24O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2,4,6-7,9-10,12,15,17H,1,3,5,8,11,13-14H2,(H,18,19) 612.0;348.0;896.0;796.0;348.0;448.0;712.0;708.0;808.0;348.0 2 81.0695:[C](=[C])[C][C]=[C][C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C][O];95.0856:[C](=[C])[C][C]=[C][C]=[C];109.0639:[C]([C][C][C][C][C]=O)=[C];121.1011:[C](=[C])[C][C]=[C][C]=[C][C][C];127.0736:[C]([C][C][C][C]C(=O)[O])=[C];189.1284:[C]([C])=[C][C]=[C][C]([C][C]=[C][C][C][C][C])[O];205.1588:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C][C][C])[O];209.1162:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C])[O] 264.172544628 CNP0140252 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H11O2]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+ UHFFFAOYSA NFDPIAFIGHELOJ 427.5878743703024 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0 10 26 829 829_CNP0140252 0.8081864212434868
0.6528483686908433 InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3 2382.0;696.0;1815.0;1256.0;696.0;1244.0;696.0;1156.0;1920.0 2 81.0695:c([C])([c])[c][c][C];95.048:c1([C])[c]oc([C])[c]1;109.0639:[C]1[C][C][C]([C]([C])[C]1)[O];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0736:[C][C][C][C]([C][c]o[c])[O];189.1284:[C]1[C][C][C]2[C][c][c][C](C2([C])[C]1[C])O[C];205.1588:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];209.1162:c1([C])[c]oc2[C]C([C])([C]([C])[C](c12)O[C])[O];235.1355:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1)O[C])[O] 264.172544628 CNP0278199 C16H24O3 81.0695:[C6H6+2H]+H+;95.048:[C6H6O]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SIYTYNVDUNLHNR 412.5593767834485 81.0695_313.0;95.048_406.3;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0278199 0.7806292919738793
0.649180436356223 InChI=1S/C16H24O3/c1-14-6-4-5-9-8-15(14,2)16(18)11(19-3)7-10(17)13(16)12(9)14/h7,9,11-13,17-18H,4-6,8H2,1-3H3 1492.0;1492.0;1056.0;1392.0;1156.0;1144.0;696.0;1044.0;1656.0 2 81.0695:[C]([C])[C]([C])[C][C];95.0856:[C]([C])[C]([C])[C][C][C];121.1011:[C]1[C][C][C]2[C][C]1[C][C]2[C];127.0736:[C]([C])([C]([C]([C])[C])[O])O[C];153.0549:C1(=[C][C]([C]([C]1[C][C])[O])O[C])[O];189.1284:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])C([C])([C]3)[O];205.1588:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;209.1162:[C]1[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];235.1355:[C]1[C][C][C]2[C]3[C]1[C][C]2C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0100824 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ORWWLYZBBATSFI 410.2414727330955 81.0695_313.0;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0100824 0.7826707959104814
0.6270212141720857 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3 1044.0;1244.0;1068.0;1416.0;1044.0;1056.0;1492.0;1404.0;696.0;1056.0 2 81.0695:[C]1([C])[C]([C])[C]1[C];93.0696:[C]1([C])C([C])([C])[C]1[C];95.048:C(=[C])([C][C][C])[C]=O;95.0856:[C]1([C])C([C])([C])[C]1[C];109.0639:C(=[C])([C][C][C][C])[C]=O;121.1011:[C]1[C]C2([C])[C]C2([C])[C][C]1;189.1284:C(=[C])([C]1[C]C2([C])[C]([C])C2([C])[C][C]1)[C]=O;205.1588:[C]([C][C][O])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];209.1162:[C]([C][C]([C])[O])[C][C]([C])[C][C]OC([C]=[C])=O;235.1355:[C]([C][C][O])[C]1[C]2[C][C]3C(=[C])C(=O)O[C]3[C]C12[C] 264.172544628 CNP0079555 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FDFBRCKWUMZDTG 396.23822889773743 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0079555 0.7790355069699519
0.6030259108233449 InChI=1S/C16H24O3/c1-14-6-4-5-9-7-10(14)13-11(17)8-12(19-3)16(13,18)15(9,14)2/h8-10,12-13,17-18H,4-7H2,1-3H3 1492.0;1056.0;1492.0;1156.0;1144.0;696.0;1044.0;1392.0 2 81.0695:[C]([C])[C]([C])[C][C];95.0856:[C][C][C][C]([C])[C][C];121.1011:[C]1[C][C][C]2[C][C][C]1[C]2[C];127.0736:[C]([C])[C]C(=[C][C]O[C])[O];189.1284:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])C([C])([C]3)[O];205.1588:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;209.1162:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];235.1355:[C]1[C][C][C]2[C]3[C][C]1[C]2C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0095604 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H12-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HLBDFWVKKWDTCV 381.0746964910658 81.0695_313.0;95.0856_299.7;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0095604 0.7556457426621563
0.5032374887735094 InChI=1S/C16H24O3/c1-12(5-4-10-16(2,3)19)6-7-13-11-14(17)8-9-15(13)18/h6,8-9,11,17-19H,4-5,7,10H2,1-3H3 796.0;1772.0;1572.0;1572.0;808.0;796.0;1584.0;1572.0;908.0;696.0 2 81.0695:[C]([C][C])C([C])=[C];91.0555:[C]([C]=C([C])[C])[c][c];93.0696:[C]([C]=C([C])[C])[c][c];95.048:[c]([c])c(c([C])[c])[O];95.0856:[C]([C][C])C([C])=[C][C];109.0639:[C]([C]=C([C])[C])[c][c][O];121.1011:[C]([C][C][C]([C])[C])C([C])=[C];189.1284:[C]([C][C])C([C])=[C][C]c1[c][c][c][c]c1[O];205.1588:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];235.1355:[C]([C][C][C]([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O] 264.172544628 CNP0115638 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YOBDDARJMFADCA 318.01464888209443 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;235.1355_646.0 10 26 829 829_CNP0115638 0.6952701614893007
0.451267569500519 InChI=1S/C16H24O3/c1-14-6-10-2-3-11(14)13(18)15(9-17)5-4-12(15)16(19,7-10)8-14/h2-3,10-13,17-19H,4-9H2,1H3 1392.0;1492.0;1156.0;1392.0;1492.0;1492.0;796.0;1656.0;1392.0 2 81.0695:[C](=[C])[C][C]([C])[C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]1[C][C]C1([C])[C][O];95.0856:[C](=[C])[C]C([C])([C])[C];109.0639:[C](=[C])[C]([C][O])[C]([C])[C];121.1011:[C]([C])([C]C([C])([C])[C][C])[C];127.0736:[C](=[C])[C][C]([C]([C])[C][O])[O];209.1162:[C](=[C])[C][C](C1([C][C][C]1C([C])([C])[O])[C][O])[O];235.1355:[C]1=[C][C]2[C]C3([C])[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O] 264.172544628 CNP0090786 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H20O3-H]+ UHFFFAOYSA LUGIWQTXOOLMJW 285.17290716227365 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0090786 0.6694625498619672
0.3545416342918756 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 2120.0;696.0;2020.0;1629.0;796.0 2 81.0695:[c]([c])[c][c][C][C];91.0555:[c]1[c][c]c([C])[c][c]1;93.0696:[c]([c])[c]c([c])[C][C];209.1162:[c]1[c][c]c2[C][C]c([c])[c]C(=[C][C][C][N+])c2[c]1;235.1355:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+][C])c2[c][c][c][c][c]2 264.17467612409 CNP0027265 C19H22N+ 81.0695:[C6H6+2H]+H+;91.0555:[C7H6]+H+;93.0696:[C7H7+H]+H+;209.1162:[C15H16N-H]+;235.1355:[C17H18N-H]+ UHFFFAOYSA PHVGLTMQBUFIQQ 224.04815988214176 81.0695_313.0;91.0555_506.2;93.0696_286.4;209.1162_999.0;235.1355_646.0 5 26 829 829_CNP0027265 0.6070188276217082
1.0 InChI=1S/C21H21N3O5/c1-29-20(27)15-7-9-16(10-8-15)22-18(25)13-17-19(26)24(21(28)23-17)12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,25)(H,23,28) 448.0;305.0;665.0;1278.0;970.0;1672.0;1772.0;1158.0;348.0;305.0;405.0;896.0;1629.0;765.0;865.0;1423.0;405.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c]c([c][c][c]1)C(=O)[O];130.0669:[c]1[c][c][c]c([c]1)[C][C][N][C];144.0798:[c]1[c][c][c]c([c]1)[C][C][N][C]=[N];154.065:[C]([C][c])N1C([C]([C])N=C1[O])=O;155.0719:[C]([C][c])N1C([C]([C])N=C1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C][N]C([C])=O;218.0947:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C]=O)N=C2[O])=O;247.097:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C]=O)N=C2[O])=O;248.1069:[c]1[c][c][c][c]c1[N]C([C][C]2C(N([C])C(=N2)[O])=O)=O;249.1082:[c]([c])c([c][c])[C][C]N1C([C]([C]C([N])=O)N=C1[O])=O;274.0877:[c]1[c]c([c][c]c1[N]C([C][C]2C([N][C]=N2)=O)=O)C(=O)O[C];275.0899:[c]1[c]c([c][c]c1[N]C([C][C]2C([N][C]=N2)=O)=O)C(=O)O[C];279.0936:[c]1[c]c([c][c]c1[N]C([C][C]C([N][C][O])=O)=O)C(=O)O[C];292.095:[c]1[c]c([c][c]c1[N]C([C][C]2C([N]C(=N2)[O])=O)=O)C(=O)O[C];293.0999:[c]1[c]c([c][c]c1[N]C([C][C]C(N([C])[C][O])=O)=O)C(=O)O[C] 395.148120772 CNP0288123 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H9]+;121.026:[C7H4O2]+H+;130.0669:[C9H8N]+;144.0798:[C9H8N2]+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA QJDBRFWHUXQNPC 448.5226045918391 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 18 19 840 840_CNP0288123 0.9146769350819488
0.9331815061305364 InChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27) 448.0;305.0;348.0;1201.0;970.0;1672.0;1772.0;1158.0;348.0;613.0;613.0;713.0;1572.0;765.0;865.0;1225.0;405.0;1268.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]([C]C(=N[C])[O])N=[C][O];144.0798:[c]1[c][c][c]c([c]1)[C][C][N][C]=[N];154.065:[C]([C][c])N1C([C]([C])N=C1[O])=O;155.0719:[C]([C][c])N1C([C]([C])N=C1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C][N]C([C])=O;218.0947:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;247.097:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;248.1069:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;249.1082:[c][c]c([c])[C]N=C([C][C]1C(N([C][C])C(=N1)[O])=O)[O];274.0877:[c]1[c]c([c]c2c1O[C]O2)[C]N=[C][C][C]3C([N]C(=N3)[O])=O;275.0899:[c]1[c]c([c]c2c1O[C]O2)[C]N=[C][C][C]3C([N]C(=N3)[O])=O;279.0936:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C]2C([N]C(=N2)[O])=O)[O];292.095:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C]3C([N]C(=N3)[O])=O)[O];293.0999:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C]2C(N([C])C(=N2)[O])=O)[O] 395.148120772 CNP0403028 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C9H8N2]+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA RUVRECRTDPQBNE 418.55299968660336 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 18 19 840 840_CNP0403028 0.8774760943972914
0.9156321295517912 InChI=1S/C21H21N3O5/c1-2-29-21(28)13-7-9-14(10-8-13)22-18(25)12-11-17-20(27)23-16-6-4-3-5-15(16)19(26)24-17/h3-10,17H,2,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26) 853.0;665.0;1115.0;1423.0;1772.0;2034.0;1201.0;1248.0;305.0;305.0;405.0;1201.0;1013.0;710.0;1521.0;1113.0;1213.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c][c][c]1)C(=O)[O];130.0669:[C]([C][C]C(=[N])[O])C([N])=O;144.0798:[C]([C][C](C(=[N])[O])[N])C([N])=O;154.065:[C][C][C]1C(=N[c][c]C(=N1)[O])[O];155.0719:[C]([C][C]C(=[N])[O])C([N][c][c])=O;163.1103:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];218.0947:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C])N=C2[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];249.1082:[c]1[c][c][c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O;274.0877:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)[C]=O;275.0899:[C]([C])OC(c1[c][c]c([c][c]1)[N]C([C][C][C]C(=[N])[O])=O)=O;279.0936:[c]1[c]c([c][c]c1[N]C([C][C][C]([C][O])N=[C][O])=O)C(=O)[O];292.095:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)C(=O)[O];293.0999:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)C(=O)[O] 395.148120772 CNP0199991 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H4O2]+H+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C7H7N2O2+2H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H16N2O4-H]+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA XFHABZIBOJQJEU 410.6817075945416 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0199991 0.8721281996578666
0.8886926247254254 InChI=1S/C21H21N3O5/c1-29-14-8-6-13(7-9-14)18(25)12-22-19(26)11-10-17-21(28)23-16-5-3-2-4-15(16)20(27)24-17/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,28)(H,24,27) 708.0;1115.0;1158.0;1366.0;1266.0;1201.0;1001.0;305.0;305.0;405.0;1378.0;1266.0;710.0;2185.0;1421.0;1521.0 2 121.026:[c]1[c]c([c][c]c1[O])[C]=O;130.0669:[C]([C][C]C(=[N])[O])C(=[N])[O];144.0798:[C]([C][C]C(=[N])[O])C(=N[C])[O];154.065:[C]([C][C](C(=[N])[O])[N])C(=N[C])[O];155.0719:[C]([C][C](C(=[N])[O])[N])C(=N[C])[O];163.1103:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];218.0947:[c]1[c][c][c]c([c]1)N=C([C][C][C]C(=N[C])[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];249.1082:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C][C][O])[O])=O;274.0877:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=N[C][C]=O)[O])[C][O])[O];275.0899:[c]1[c]c([c][c]c1O[C])C([C]N=C([C][C][C]C(=[N])[O])[O])=O;279.0936:[c]([c][c]C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O)[c]O[C];292.095:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O;293.0999:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O 395.148120772 CNP0400956 C21H21N3O5 121.026:[C7H4O2]+H+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C6H9N3O2-H]+;155.0719:[C6H9N3O2]+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H16N2O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA YOGCJHVSJFOGAV 398.5987307234056 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0400956 0.8643275117258497
0.8872801425774844 InChI=1S/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28) 448.0;653.0;1729.0;1158.0;1015.0;1772.0;896.0;958.0;305.0;305.0;405.0;1058.0;753.0;1572.0;1366.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]([c])c([c])[C][C]C(=O)[O];130.0669:[C]([C][C]nc=O)C(=[N])[O];144.0798:[C]([C][C]nc([n])[O])C(=[N])[O];154.065:[C][C][C]n1c([c][c]nc1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)nc(n[C][C][C]C(=[N])[O])[O];246.0917:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];247.097:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];248.1069:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];274.0877:[c]1[c][c]c([c][c]1)c(n[C][C][C]C(=N[C]([C])C(=O)[O])[O])=O;275.0899:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][C]nc=O)[O];279.0936:[c]([c])c1[c]c(n([C][C][C]C(=N[C]C(=O)[O])[O])c(n1)[O])=O;292.095:[c]1[c][c]c([c][c]1)c(n([C][C][C]C(=N[C]C(=O)[O])[O])[c][O])=O;293.0999:[c]1[c][c]c([c][c]1)c(n([C][C][C]C(=N[C]C(=O)[O])[O])[c][O])=O 395.148120772 CNP0277881 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H8]+H+;121.026:[C7H7O2-2H]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C7H7N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C11H12N3O2]+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;274.0877:[C14H15N2O4-H]+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA PHLLRDPTOWPVOY 397.9652005514717 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0277881 0.8637162690245159
0.8781600986382845 InChI=1S/C23H22O6/c1-23(9-5-8-14-6-3-2-4-7-14)20(26)11-16-18(29-23)12-19-21(22(16)27)17(25)10-15(13-24)28-19/h2-8,10,12,20,24,26-27H,9,11,13H2,1H3/p+1 448.0;448.0;1684.0;1056.0;1572.0;1572.0;1932.0;1056.0;1056.0;1156.0;1256.0;708.0;708.0;348.0;348.0;348.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C]=[C];121.026:c1([c]c([c]c([c])o1)=O)[C];130.0669:[c]1[c][c][c]c([c]1)[C]=[C][C][C];154.065:c1([C][C](C([C])([C])O[c]1)[O])[c][O];155.0719:c1([C][C](C([C])([C])O[c]1)[O])[c][O];163.1103:[c]([c])c([c])[C]=[C][C][C]([C])[C]([C])[O];218.0947:[C]=[C][C]C1([C])[C]([C]c2c([c][c][c]c2[O])O1)[O];246.0917:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];247.097:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];248.1069:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];274.0877:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C];275.0899:c1([c]c(c2c([c]c3c([C][C]C([C])([C])O3)c2[O])o1)=O)[C][O+];279.0936:c1([c]c(c2c([c]c3c([C][C]([C]([C])O3)[O])c2[O])o1)=O)[C][O+];292.095:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C][O+];293.0999:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C][O+] 395.14891487609 CNP0159040 C23H23O6+ 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H3O2+H]+H+;130.0669:[C10H9]+H+;154.065:[C8H10O3]+;155.0719:[C8H10O3]+H+;163.1103:[C11H14O]+H+;218.0947:[C13H13O3]+H+;246.0917:[C14H13O4]+H+;247.097:[C14H13O4+H]+H+;248.1069:[C14H13O4+2H]+H+;274.0877:[C15H13O5]+H+;275.0899:[C15H14O5]+H+;279.0936:[C14H14O6]+H+;292.095:[C15H16O6]+;293.0999:[C15H16O6]+H+ UHFFFAOYSA JLWBRRAWPRZLAK 393.87465468986966 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0159040 0.8606899935681523
0.8646354788698805 InChI=1S/C26H21NO3/c1-17-7-9-18(10-8-17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-6-4-3-5-21(19)23/h3-15H,16H2,1-2H3 896.0;360.0;1056.0;348.0;612.0;808.0;708.0;1056.0;1056.0;1156.0;1256.0;360.0;360.0;1324.0;460.0;1672.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c]c([C])[c][c]c1[C];121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[c]1[c]c([C])[c][c]c1[C]Oc2[c][c]c3c([c]2)OC(=[C][c])C3=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)[O])=O)[c]n([C])c2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C(c([c][c][c]O[C])[c]O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0043938 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H13NO3+H]+H+ UHFFFAOYSA ABRHDVKNMZUEGS 387.8085570052308 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0043938 1.0
0.8646354788698805 InChI=1S/C26H21NO3/c1-17-7-3-4-8-18(17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-10-6-5-9-21(19)23/h3-15H,16H2,1-2H3 896.0;360.0;1056.0;348.0;612.0;808.0;708.0;1056.0;1056.0;1156.0;1256.0;360.0;360.0;1324.0;460.0;1672.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c([C])c([c]1)[C];121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[c]1[c][c]c([C])c([c]1)[C]Oc2[c][c]c3c([c]2)OC(=[C][c])C3=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)[O])=O)[c]n([C])c2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C(c([c][c][c]O[C])[c]O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0287929 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H13NO3+H]+H+ UHFFFAOYSA GEIUQPAZNKHPED 387.8085570052308 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0287929 0.9969999289289793
0.8536034281708953 InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27) 448.0;348.0;1158.0;1201.0;1672.0;1772.0;1158.0;348.0;613.0;610.0;713.0;710.0;1025.0;958.0;1529.0;710.0;1225.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]([C][C]N=[C][O])C(=[N])[O];144.0798:[C]([C][C]N=[C][O])C(=N[C])[O];154.065:[C][C][C]1C(N([C][c])C(=N1)[O])=O;155.0719:[C][C][C]1C(N([C][c])C(=N1)[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][N]C([C][C])=O;218.0947:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;247.097:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C][C]=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;249.1082:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c][c]c1[O])[C]N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];275.0899:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C]C([N][C])=O)[O];279.0936:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][c][c]c2[c]O[C]O2)[O];292.095:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C]([C]=O)N=[C][O])[O];293.0999:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C][C]2C([N]C(=N2)[O])=O)[O] 395.148120772 CNP0393234 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H13NO4]+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H15N2O4]+;279.0936:[C12H12N3O5]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA BICQLQOIJBQFSF 382.8604328917328 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0393234 0.8282645353900657
0.8532195029422207 InChI=1S/C21H21N3O5/c1-29-15-8-6-13(7-9-15)22-19(26)12-24-17-5-3-2-4-16(17)20(27)23-11-14(25)10-18(23)21(24)28/h2-9,14,18,25H,10-12H2,1H3,(H,22,26) 1213.0;1115.0;1158.0;1934.0;2034.0;1001.0;348.0;448.0;1158.0;1363.0;305.0;405.0;1596.0;1496.0 2 121.026:[C]1[C][C]([C]=O)N([C]1)[C]=O;130.0669:[C]1([C][C](C([N])=O)[N][C]1)[O];144.0798:[C]1([C][C](C([N][C])=O)[N][C]1)[O];154.065:[c]([c][c][N]C([C][N])=O)[c]O[C];155.0719:[c]([c][c][N]C([C][N])=O)[c]O[C];218.0947:[c]1[c][c][c]c([c]1)N([C])C([C]2[C][C]([C][N]2)[O])=O;246.0917:[c]1[c][c]c2c([c]1)N([C])C([C]3[C][C]([C]N3C2=O)[O])=O;247.097:[c]1[c][c]c2c([c]1)N([C])C([C]3[C][C]([C]N3C2=O)[O])=O;248.1069:[c]1[c][c][c]c([c]1)N([C][C]=O)C([C]2[C][C]([C][N]2)[O])=O;249.1082:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C]([C])[N])=O)=O;274.0877:[c]1[c][c]c2c([c]1)N([C][C]=O)C([C]3[C][C]([C]N3C2=O)[O])=O;275.0899:[c]1[c][c]c2c([c]1)N([C][C]=O)C([C]3[C][C]([C]N3C2=O)[O])=O;292.095:[c]1[c][c]c(c([c]1)N([C][C][N]c2[c][c]c([c][c]2)O[C])[C]=O)[C]=O;293.0999:[c]1[c][c]c(c([c]1)N([C][C][N]c2[c][c]c([c][c]2)O[C])[C]=O)[C]=O 395.148120772 CNP0248057 C21H21N3O5 121.026:[C6H5NO2-2H]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;292.095:[C17H14N2O3-2H]+;293.0999:[C17H14N2O3-H]+ UHFFFAOYSA AFVLPBCYEOUJRF 382.6882337481992 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0248057 0.8291307331046045
0.8396632674302094 InChI=1S/C21H21N3O5/c25-19(22-15-6-8-17-18(12-15)29-11-10-28-17)9-7-16-20(26)24(21(27)23-16)13-14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11,13H2,(H,22,25)(H,23,27) 448.0;1013.0;1158.0;1672.0;1772.0;1158.0;348.0;613.0;610.0;713.0;710.0;1013.0;958.0;1225.0;710.0;1213.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c(c1[O])O[C];130.0669:[C]([C][C]N=[C][O])C(=[N])[O];154.065:[C][C][C]1C(N([C][c])C(=N1)[O])=O;155.0719:[C][C][C]1C(N([C][c])C(=N1)[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][N]C([C][C])=O;218.0947:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;247.097:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C][C]=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;249.1082:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c]c([c]1)O[C])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];275.0899:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C]C([N][C])=O)[O];279.0936:[c]1[c]c([c]c(c1[O])[O])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];292.095:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C]([C]=O)N=[C][O])[O];293.0999:[c]1[c]c([c]c(c1[O])O[C])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O] 395.148120772 CNP0336847 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H13NO4]+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H15N2O4]+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA AJVOYVVQZBRJTM 376.6079556878914 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0336847 0.8223218013097217
0.8104460136286057 InChI=1S/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26) 1773.0;1013.0;348.0;653.0;305.0;613.0;613.0;713.0;1629.0;1268.0;1684.0;348.0;1068.0;1324.0 2 105.0692:[c]1[c][c]c([c][C])[c][c]1;121.026:[c]1[c][c][c]c(c1[O])O[C];130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;246.0917:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;248.1069:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;249.1082:[c]([c])c1c([c])c([C][C](C(=O)O[C])[N]C(=[N])[O])[c]n1;274.0877:[c]1[c][c]c2c([C][C][N]C(=Nc3[c][c][c][c][c]3)[O])[c]nc2[c]1;275.0899:[c]1[c]c([c]c2c1O[C][C]O2)N=[C][N][C]([C][c])C(=O)O[C];279.0936:[c]1[c]c([c]c2c1O[C][C]O2)N=C([N][C]([C])C(=O)O[C])[O];292.095:[c]1[c][c]c2c([C][C][N]C(=Nc3[c][c]c([c][c]3)[O])[O])[c]nc2[c]1;293.0999:[c]1[c]c([c]c2c1O[C][C]O2)N=C([N][C]([C][c])C(=O)O[C])[O] 395.148120772 CNP0397348 C21H21N3O5 105.0692:[C8H6+2H]+H+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C17H14N3O-2H]+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H15N2O5]+;292.095:[C17H14N3O2]+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA WZJJKUFFNLDKBI 363.50335691377535 105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0397348 0.815580747762919
0.8064376667828154 InChI=1S/C23H23ClN2O2/c24-20-8-9-22-21(16-20)19(15-23(27)28-22)17-26-13-11-25(12-14-26)10-4-7-18-5-2-1-3-6-18/h1-9,15-16H,10-14,17H2/p+1 448.0;448.0;1134.0;1529.0;1256.0;1156.0;1056.0;1056.0;1268.0;1168.0;305.0;348.0;348.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C]=[C];121.026:[c]1[c][c][c][c]c1oc=O;218.0947:[C]1[C][N+][C][C]N1[C]c2[c]c(=O)oc([c])c2[c];246.0917:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;247.097:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;248.1069:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;249.1082:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;274.0877:[c]1[c]c([c]c(c([c]c=O)[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;275.0899:[c]1[c]c([c]c(c([c]c=O)[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;279.0936:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+][C][C]3)Cl;292.095:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+]([C])[C][C]3)Cl;293.0999:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+]([C])[C][C]3)Cl 395.15208210809 CNP0132505 C23H24ClN2O2+ 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H3O2+H]+H+;218.0947:[C12H14N2O2]+;246.0917:[C14H17ClN2-2H]+;247.097:[C14H17ClN2-H]+;248.1069:[C14H17ClN2]+;249.1082:[C14H17ClN2]+H+;274.0877:[C15H17ClN2O-2H]+;275.0899:[C15H17ClN2O-H]+;279.0936:[C14H15ClN2O2]+H+;292.095:[C15H17ClN2O2]+;293.0999:[C15H17ClN2O2]+H+ UHFFFAOYSA CMACBJTUPNMQRW 361.705522746394 79.0543_71.8;105.0692_421.5;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0132505 0.8094412398330041
0.8035524948675707 InChI=1S/C18H25N3O5S/c1-26-14-5-3-12(4-6-14)10-21-17(24)15(20-18(21)25)9-16(23)19-13(11-22)7-8-27-2/h3-6,13,15,22H,7-11H2,1-2H3,(H,19,23)(H,20,25) 1529.0;1161.0;2385.0;1409.0;1409.0;1433.0;1333.0;610.0;765.0;865.0;958.0;958.0;305.0;305.0;1772.0;1672.0 2 79.0543:[c][c]c([c][c])[C];105.0692:[C]([C][C][N])S[C];121.026:c([c])([c])[C]N([C]=O)[C][O];130.0669:[C]([C][O])N=C([C][C][N])[O];144.0798:[C]([C])([C][O])N=C([C][C][N])[O];154.065:[C][C][C]([C][O])N=C([C][C][N])[O];155.0719:[C][C][C]([C][O])N=C([C][C][N])[O];218.0947:[C]([C][C]([C][O])N=C([C][C][C]=O)[O])S[C];246.0917:[c]1[c]c([c][c][c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;247.097:[c]1[c]c([c][c][c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;248.1069:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C]C(=[N])[O])[O];249.1082:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C]C(=[N])[O])[O];274.0877:[C]([C][C]([C][O])N=C([C][C]1C([N]C(=N1)[O])=O)[O])S[C];275.0899:[C]([C][C]([C][O])N=C([C][C]1C([N]C(=N1)[O])=O)[O])S[C];292.095:[c]([c][c][C]N1C([C]([C]C(=N[C][C][O])[O])N=C1[O])=O)[c]O[C];293.0999:[c]([c][c][C]N1C([C]([C]C(=N[C][C][O])[O])N=C1[O])=O)[c]O[C] 395.1514919 CNP0406219 C18H25N3O5S 79.0543:[C6H6]+H+;105.0692:[C4H8NS+2H]+H+;121.026:[C6H5NO2-2H]+;130.0669:[C5H8N2O2+H]+H+;144.0798:[C6H10N2O2+H]+H+;154.065:[C7H12N2O2-2H]+;155.0719:[C7H12N2O2-H]+;218.0947:[C9H15NO3S]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C10H16N3O4S]+;275.0899:[C10H16N3O4S]+H+;292.095:[C13H16N3O5-2H]+;293.0999:[C13H16N3O5-H]+ UHFFFAOYSA XGLBOTRDEDLQKI 360.4114579242733 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0406219 0.7995952931643726
0.8017882395626996 InChI=1S/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27) 853.0;1773.0;665.0;348.0;653.0;305.0;613.0;613.0;713.0;1629.0;1584.0;1684.0;348.0;1224.0;1324.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c([c][C])[c][c]1;121.026:[c]1[c][c]c([c][c]1)C(=O)[O];130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;246.0917:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;248.1069:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;249.1082:[c]([c])c1c([c])c([C][C](C(=O)O[C])[N]C(=[N])[O])[c]n1;274.0877:[c]1[c][c]c(c([c]1)N=[C][N][C]([C][c])C(=O)O[C])C(=O)O[C];275.0899:[c]1[c][c]c(c([c]1)N=[C][N][C]([C][c])C(=O)O[C])C(=O)O[C];279.0936:[c]1[c][c]c(c([c]1)N=C([N][C]([C])C(=O)O[C])[O])C(=O)O[C];292.095:[c]1[c][c]c(c([c]1)N=C([N][C]([C][c])C(=O)O[C])[O])C(=O)O[C];293.0999:[c]1[c][c]c(c([c]1)N=C([N][C]([C][c])C(=O)O[C])[O])C(=O)O[C] 395.148120772 CNP0390322 C21H21N3O5 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H4O2]+H+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H15N2O5]+;292.095:[C14H15N2O5]+H+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA XICFDKXZTOTYHA 359.62014953976745 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0390322 0.8094256438729263
0.7952478281335685 InChI=1S/C21H21N3O5/c1-13-23-16-10-19(29-3)18(28-2)9-15(16)21(27)24(13)12-20(26)22-11-17(25)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,22,26) 448.0;1148.0;1013.0;958.0;958.0;1248.0;918.0;765.0;865.0;958.0;958.0;796.0;405.0;1058.0;1266.0;1366.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];154.065:c([C])([n])n[C]C(=N[C][C]=O)[O];155.0719:c([C])([n])n[C]C(=N[C][C]=O)[O];163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)C([C]N=C([C]n[c][C])[O])=O;246.0917:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];247.097:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];248.1069:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];249.1082:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];274.0877:c12[c]c(c([c]c1n[c]n([C]C(=N[C])[O])c2=O)O[C])O[C];275.0899:c1([C])nc2[c]c(c([c]c2c(n1[C]C(=[N])[O])=O)O[C])O[C];279.0936:c1([c]c(c([c][c]1)O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O;292.095:c1([c]c(c([c]c1[n])O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O;293.0999:c1([c]c(c([c]c1[n])O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O 395.148120772 CNP0407444 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H5O2]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H13N2O5+H]+H+;292.095:[C13H13N3O5]+H+;293.0999:[C13H13N3O5+H]+H+ UHFFFAOYSA WFRYTTFBGUTNAS 356.6866271704713 79.0543_71.8;105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0407444 0.80951963582086
0.7921267928182905 InChI=1S/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28) 448.0;1629.0;1158.0;1115.0;1015.0;348.0;613.0;613.0;610.0;1629.0;1058.0;753.0;1201.0;1409.0;1509.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c([c][c])[C]C(=O)[O];144.0798:[C]([C])([C])[C](C(=[N])[O])nc=O;154.065:[C]([C])([C])[C](C(=[N])[O])nc([n])[O];155.0719:[C]([C])([C])[C](C(=[N])[O])nc([n])[O];218.0947:[c]1[c][c]c2c([c]1)nc(n([C][C]([C])[C])c2=O)[O];246.0917:[c]1[c][c]c2c([c]1)nc(n([C]([C]([C])[C])[C][O])c2=O)[O];247.097:[c]1[c][c]c2c([c]1)nc(n([C]([C]([C])[C])[C][O])c2=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C]([C])[C])[n])[O];249.1082:[c]([c])c1c([c])c(n([C]([C]([C])[C])C(=[N])[O])c(n1)[O])=O;274.0877:[c]1[c][c]c([c][c]1)c(n[C]([C]([C])[C])C(=N[C]C(=O)[O])[O])=O;275.0899:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C]([C])[C])nc=O)[O];279.0936:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]n(c=O)c([n])[O])[O];292.095:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C][C])n(c=O)[c][O])[O];293.0999:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C][C])n(c=O)[c][O])[O] 395.148120772 CNP0386989 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H6O2-H]+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C6H10N3O2-2H]+;155.0719:[C6H10N3O2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H16N2O3]+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H15N2O4-H]+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA ZKFAUKUAPRJQGA 355.2867722818397 79.0543_71.8;121.026_64.0;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0386989 0.8037960869269354
0.7882354420713635 InChI=1S/C23H24O6/c1-4-28-23(26)22(16(2)24)19(25)12-10-17-11-13-20(27-3)21(14-17)29-15-18-8-6-5-7-9-18/h5-14,26H,4,15H2,1-3H3/p-1 448.0;808.0;448.0;972.0;1072.0;1172.0;708.0;808.0;908.0;1684.0;708.0;696.0;960.0;908.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c(c1O[C])[O];130.0669:[C]([C])OC(=[C]C([C])=O)[O-];154.065:[C]([C])O[C]=C(C([C])=O)C([C])=O;155.0719:[C]([C])O[C]=C(C([C])=O)C([C])=O;218.0947:[C](=[C]c1[c][c]c([c][c]1)O[C])C([C]C([C])=O)=O;246.0917:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];247.097:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];248.1069:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];249.1082:[C]([C])O[C]=C(C([C])=O)C([C]=[C][c][c][c][c]O[C])=O;274.0877:[C](=[C]c1[c][c]c([c][c]1)O[C])C(C(C([C])=O)=C([O-])O[C])=O;275.0899:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c(c([c]1)O[C])O[C])=O)[O-];279.0936:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([C]=[C]C([C])=O)[c][c]c2O[C];292.095:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])C(C(C([C])=O)=C([O-])O[C])=O;293.0999:[C]([C])OC(=C(C([C])=O)C([C]=[C][c][c]c([c]O[C])O[C])=O)[O-] 395.1500120359099 CNP0300577 C23H23O6- 79.0543:[C6H5+H]+H+;121.026:[C7H6O2-H]+;130.0669:[C6H8O3+H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;218.0947:[C13H11O3+2H]+H+;246.0917:[C14H13O4]+H+;247.097:[C14H13O4+H]+H+;248.1069:[C14H13O4+2H]+H+;249.1082:[C14H15O4+H]+H+;274.0877:[C15H13O5]+H+;275.0899:[C15H15O5]+;279.0936:[C18H15O3]+;292.095:[C15H13O6+2H]+H+;293.0999:[C15H16O6]+H+ UHFFFAOYSA MOUANAVYGLEWGE 353.54141350944764 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0300577 0.7916014127804368
0.7864779612267435 InChI=1S/C21H21N3O5/c25-20-18(22-8-12-5-6-15-16(7-12)28-11-27-15)17-9-26-21(29-17)19(20)24-10-23-13-3-1-2-4-14(13)24/h1-7,10,17-22,25H,8-9,11H2 348.0;710.0;1156.0;1201.0;305.0;405.0;1113.0;1001.0;1586.0;1586.0;1784.0;1226.0;1226.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]12[C]O[C]([C][C]([C]1)[O])O2;144.0798:[c]1[c][c]c2c([c]1)n([c]n2)[C][C];218.0947:[c]1[c][c]c2c([c]1)n([c]n2)[C][C]3O[C][C]([C])O3;246.0917:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C][C]4[C]O[C]3O4)[O];247.097:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C][C]4[C]O[C]3O4)[O];248.1069:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C]([C]O[C]3[O])[N])[O];249.1082:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C]3[C]O[C]([C])O3;274.0877:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3)[n])O4;275.0899:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3)[n])O4;279.0936:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C][C]([C]4[C]O[C]3O4)[N][C][c][c];292.095:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3[O])[n])O4;293.0999:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3[O])[n])O4 395.1481207720001 CNP0006379 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C6H8O3+H]+H+;144.0798:[C9H6N2+H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H14N2O4]+H+;279.0936:[C16H15N3O2-2H]+;292.095:[C14H16N2O5]+;293.0999:[C14H16N2O5]+H+ UHFFFAOYSA LVKWVCBCNFEBNE 352.75314362349843 121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0006379 0.7920521619513162
0.7775630140789709 InChI=1S/C18H25N3O5S/c1-25-11-17(22)19-9-15-10-26-8-7-21(15)18(12-19)13-20(14-18)27(23,24)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3 372.0;1125.0;1158.0;970.0;958.0;577.0;677.0;777.0;620.0;720.0;796.0;1037.0;753.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C]1[C]N([C]1)[S](=O)=O;144.0798:[C]1[C][N][C]([C][N][C]=O)[C]O1;154.065:[C]1[C][N][C]([C][N]C([C])=O)[C]O1;155.0719:C([C]O[C])([N][C][C]1[C][N][C]1)=O;246.0917:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;247.097:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;248.1069:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;274.0877:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[S](=O)=O)[C]=O)[C]O1;275.0899:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[S](=O)=O)[C]=O)[C]O1;279.0936:[c]1[c][c][c]c([c]1)S(N2[C][C]([C]2)N3[C][C]O[C][C]3)(=O)=O;292.095:[C]1([C]N([C]C2([C]N([C]2)[S](=O)=O)[N]1)C([C]O[C])=O)[C][O];293.0999:[c]1[c][c][c]c([c]1)S(N2[C]C([C])([C]2)N3[C][C]O[C][C]3)(=O)=O 395.1514919 CNP0005990 C18H25N3O5S 79.0543:[C6H5+H]+H+;121.026:[C3H4NO2S+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H9N2O2]+H+;155.0719:[C7H11N2O2]+;246.0917:[C9H15N3O3S]+H+;247.097:[C9H15N3O3S+H]+H+;248.1069:[C9H15N3O3S+2H]+H+;274.0877:[C10H15N3O4S]+H+;275.0899:[C10H15N3O4S+H]+H+;279.0936:[C13H16N2O3S-H]+;292.095:[C10H16N3O5S+H]+H+;293.0999:[C14H18N2O3S-H]+ UHFFFAOYSA RWJXDRXOFPTYAB 348.75458830898083 79.0543_71.8;121.026_64.0;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0005990 0.7711176949465022
0.7722838020576674 InChI=1S/C18H25N3O5S/c1-27(23,24)20-9-15-10-25-8-7-21(15)18(14-20)12-19(13-18)17(22)11-26-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3 460.0;696.0;1539.0;958.0;577.0;677.0;710.0;1158.0;620.0;720.0;1232.0;1125.0;1225.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:N([C])([C])S([C])(=O)=O;163.1103:[c]1[c][c][c]c([c]1)O[C][C]N([C])[C];218.0947:[c]1[c][c][c]c([c]1)O[C]C(N2[C][C]([C]2)[C][N])=O;246.0917:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)[S](=O)=O)[C]O1;247.097:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)[S](=O)=O)[C]O1;248.1069:[C]1[C]N2[C]([C]N([C]C2([C])[C])S([C])(=O)=O)[C]O1;249.1082:[C]1([C]N([C]C2([C][N][C]2)[N]1)S([C])(=O)=O)[C]O[C];274.0877:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[C]=O)[S](=O)=O)[C]O1;275.0899:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[C]=O)[S](=O)=O)[C]O1;279.0936:[c]1[c][c][c]c([c]1)O[C]C(N2[C][C]([C]2)[C][N]S([C])=O)=O;292.095:[C]1([C]N([C]C2([C]N([C]2)C([C][O])=O)[N]1)S([C])(=O)=O)[C][O];293.0999:[C]1([C]N([C]C2([C]N([C]2)C([C][O])=O)[N]1)S([C])(=O)=O)[C][O] 395.1514919 CNP0005903 C18H25N3O5S 79.0543:[C6H5+H]+H+;121.026:[C3H7NO2S]+;163.1103:[C10H11NO+H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C9H15N3O3S]+H+;247.097:[C9H15N3O3S+H]+H+;248.1069:[C10H18N2O3S+H]+H+;249.1082:[C9H16N3O3S+2H]+H+;274.0877:[C10H15N3O4S]+H+;275.0899:[C10H15N3O4S+H]+H+;279.0936:[C13H16N2O3S-H]+;292.095:[C10H16N3O5S+H]+H+;293.0999:[C10H16N3O5S+2H]+H+ UHFFFAOYSA MSWKHCCBBPQCSD 346.3867423829933 79.0543_71.8;121.026_64.0;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0005903 0.773471821785401
0.7686614141132495 InChI=1S/C21H21N3O5/c1-26-16-5-2-13(3-6-16)10-24-11-15(25)9-17(24)21-22-20(23-29-21)14-4-7-18-19(8-14)28-12-27-18/h2-8,15,17,25H,9-12H2,1H3 1529.0;348.0;1725.0;1731.0;653.0;753.0;1001.0;1101.0;1101.0;1201.0;1220.0;1572.0;305.0;305.0;1684.0;1373.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]1([C][C](c([n])o)[N][C]1)[O];144.0798:[C]1([C][C](c([n])o[n])[N][C]1)[O];154.065:[C]1([C][C](c2n[c]no2)[N][C]1)[O];155.0719:[C]1([C][C](c2n[c]no2)[N][C]1)[O];163.1103:[c]1[c]c([c][c]c1O[C])[C][N][C][C];218.0947:[c]1[c]c([c][c]c1O[C])[C][N][C]c2n[c]no2;246.0917:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;247.097:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;248.1069:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]([C][C]2c([n])o)[O];249.1082:[c]([c][c][C]N1[C][C]([C][C]1c2n[c]no2)[O])[c]O[C];274.0877:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]4[C][C]([C][N]4)[O])on3;275.0899:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]4[C][C]([C][N]4)[O])on3;279.0936:[c]1[c]c([c][c][c]1)[C]N2[C][C]([C][C]2c3nc(-c([c])[c])no3)[O];292.095:[c]1[c]c([c][c]c1O[C])[C][N][C]c2nc(-c3[c][c][c][c][c]3)no2 395.148120772 CNP0013152 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;163.1103:[C10H12NO]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H16N2O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H13N3O2]+H+ UHFFFAOYSA SFIDZCJIECQZDP 344.7620195073209 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4 16 19 840 840_CNP0013152 0.7790894329426019
0.7664526275738424 InChI=1S/C21H21N3O5/c1-28-17-8-6-14(7-9-17)19-22-20(29-23-19)18-10-16(25)12-24(18)11-13-2-4-15(5-3-13)21(26)27/h2-9,16,18,25H,10-12H2,1H3,(H,26,27) 1529.0;348.0;1725.0;1731.0;653.0;753.0;1101.0;1058.0;610.0;610.0;710.0;1158.0;1001.0;1001.0;1672.0;1001.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c][c]c1C([O])=O;130.0669:[C]1([C][C](c([n])o)[N][C]1)[O];144.0798:[C]1([C][C](c([n])o[n])[N][C]1)[O];154.065:[C]1([C][C](c2n[c]no2)[N][C]1)[O];155.0719:[C]1([C][C](c2n[c]no2)[N][C]1)[O];163.1103:[c]1[c]c([c][c][c]1)[C][N][C][C]([C])[O];218.0947:[c]1[c]c([c][c]c1O[C])-c2nc([C]([C])[N])on2;246.0917:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;247.097:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;248.1069:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;249.1082:[c]1[c]c([c][c]c1O[C])-c2nc([C]([C][C][O])[N])on2;274.0877:[c]1[c]c([c][c]c1C([O])=O)[C][N][C]([C][C][O])c2n[c]no2;275.0899:[c]1[c]c([c][c]c1C([O])=O)[C][N][C]([C][C][O])c2n[c]no2;279.0936:[c]1[c]c([c][c][c]1)[C]N2[C][C]([C][C]2c3nc(-c([c])[c])no3)[O];292.095:[c]1[c]c([c][c][c]1)[C][N][C]c2nc(-c3[c][c]c([c][c]3)O[C])no2 395.148120772 CNP0033261 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H13N3O2]+H+ UHFFFAOYSA HQTZPZPROWYYFM 343.7713288156786 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4 16 19 840 840_CNP0033261 0.7795034227833516
0.7655192515584363 InChI=1S/C21H21N3O5/c1-29-21(28)17(11-13-7-3-2-4-8-13)22-18(25)12-16-20(27)23-15-10-6-5-9-14(15)19(26)24-16/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26) 448.0;653.0;2285.0;1423.0;796.0;958.0;696.0;796.0;896.0;1378.0;808.0;710.0;1572.0;908.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]([c])c([c][C][O])N=[C][O];130.0669:[C]([C]C(=[N])[O])(C(=[N])[O])[N];163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]C(=[N])[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];249.1082:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][C][O])[O];274.0877:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O];275.0899:[c]1[c][c][c]c([c]1)[C][C](C(=O)O[C])N=C([C][C]C(=[N])[O])[O];279.0936:[c]([c])c1[c]C(=N[C]([C]C(=N[C]C(=O)O[C])[O])C(=N1)[O])[O];292.095:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C]C(=O)[O])[O])N=C2[O])[O];293.0999:[c]1[c][c]c([c][c]1)C(=N[C]([C]C(=N[C]C(=O)O[C])[O])[C][O])[O] 395.148120772 CNP0241025 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H8]+H+;121.026:[C6H4NO2-H]+;130.0669:[C4H5N3O2+2H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H11N3O5+2H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA OLWAPXJAMAWAQU 343.3526885741851 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0241025 0.8062172142330153
0.7429235733100124 InChI=1S/C26H21NO3/c1-2-30-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-14,21-24H,2H2,1H3 865.0;1592.0;1920.0;1492.0;958.0;958.0;1058.0;1158.0;305.0;305.0;2020.0;1156.0;1256.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c(c([c]1)[C])[C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c]c2c([c]1)[C][C][C][C]2;246.0917:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;247.097:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;248.1069:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;249.1082:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;274.0877:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[C]([C])Oc1[c][c]c([c][c]1)N2C([C]3[C]c([c])[c][C][C]3C2=O)=O;292.095:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c]c([c][c]4)[O])C3=O)=O;293.0999:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c]c([c][c]4)[O])C3=O)=O 395.152143532 CNP0044700 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA SWYURFNMJQNPLE 333.21801611368284 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0044700 0.7707717110403715
0.7429235733100124 InChI=1S/C26H21NO3/c1-2-30-20-14-8-7-13-19(20)27-25(28)23-21-15-9-3-4-10-16(15)22(24(23)26(27)29)18-12-6-5-11-17(18)21/h3-14,21-24H,2H2,1H3 865.0;1592.0;1920.0;1492.0;958.0;958.0;1058.0;1158.0;305.0;305.0;2020.0;1156.0;1256.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c(c([c]1)[C])[C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c]c2c([c]1)[C][C][C][C]2;246.0917:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;247.097:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;248.1069:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;249.1082:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;274.0877:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[C]([C])Oc1[c][c][c][c]c1N2C([C]3[C]c([c])[c][C][C]3C2=O)=O;292.095:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c][c][c]c4[O])C3=O)=O;293.0999:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c][c][c]c4[O])C3=O)=O 395.152143532 CNP0316883 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA KJBNPYAFZMJTNJ 333.21801611368284 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0316883 0.7698459731745987
0.7194975372839664 InChI=1S/C21H21N3O5/c1-14(25)15-5-4-6-16(11-15)22-21(26)28-17-12-24(9-10-27-13-17)20-23-18-7-2-3-8-19(18)29-20/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26) 853.0;1148.0;1784.0;1223.0;1916.0;2020.0;2120.0;360.0;1013.0;1013.0;1013.0;653.0;1704.0;405.0;2580.0;1804.0;1904.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c][c]c1[C][C];121.026:[c][c][c]c([c])N=C([O])[O];130.0669:[C]([C])O[C][C]([C])O[C][O];144.0798:[C]1[C]N([C][C][C]O1)c([n])o;154.065:[C]([C]N([C])c1n[c][c]o1)O[C];155.0719:[C]([C]N([C])c1n[c][c]o1)O[C];218.0947:[c]1[c][c]c2c([c]1)oc(n2)N3[C][C]O[C][C][C]3;246.0917:[c]1[c][c]c2c([c]1)oc(n2)N([C])[C][C]([C])OC(=[N])[O];247.097:[c]1[c][c]c2c([c]1)oc(n2)N([C])[C][C]([C])OC(=[N])[O];248.1069:[c]1[c][c]c([c]c1C([C])=O)N=C([O])O[C]([C][N][C])[C];249.1082:[c]1[c][c]c([c]c1C([C])=O)N=C([O])O[C]([C])[C]O[C];274.0877:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c];275.0899:[c]1[c][c]c2c([c]1)oc(n2)N3[C][C]O[C][C]([C]3)OC(=[N])[O];279.0936:[C]1[C]N([C][C]([C]O1)OC(=N[c][c]c([c])C([C])=O)[O])[c]o;292.095:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c]o;293.0999:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c]o 395.148120772 CNP0014550 C21H21N3O5 79.0543:[C6H4+2H]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H5NO2-2H]+;130.0669:[C6H10O3]+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C13H15N2O3]+H+;249.1082:[C13H15NO4]+;274.0877:[C14H14N2O4]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA HNOPNZWJOXERQF 322.7109094200184 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0014550 0.7594564620196548
0.7189866128949615 InChI=1S/C18H25N3O5S/c1-11-19-14-8-16(26-3)15(25-2)7-13(14)18(24)21(11)9-17(23)20-12(10-22)5-6-27-4/h7-8,12,22H,5-6,9-10H2,1-4H3,(H,20,23) 1161.0;1013.0;958.0;882.0;1158.0;1058.0;982.0;765.0;865.0;958.0;958.0;405.0;958.0;1058.0;958.0 2 105.0692:[C]([C][C][N])S[C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[C]([C])([C][O])N=C([C][n])[O];144.0798:[C][C][C]([C][O])N=C([C][n])[O];154.065:c([C])([n])n[C]C(=N[C][C][O])[O];155.0719:c([C])([n])n[C]C(=N[C][C][O])[O];218.0947:[C]([C][C]([C][O])N=C([C]nc([C])[n])[O])[S];246.0917:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];247.097:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];248.1069:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];249.1082:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];275.0899:c1([C])nc2[c]c(c([c]c2c(n1[C]C(=[N])[O])=O)O[C])O[C];279.0936:[C]([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O];292.095:[C]([C])([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O];293.0999:[C]([C])([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O] 395.1514919 CNP0408088 C18H25N3O5S 105.0692:[C4H8NS+2H]+H+;121.026:[C7H5O2]+;130.0669:[C5H9N2O2]+H+;144.0798:[C6H11N2O2]+H+;154.065:[C6H10N3O2-2H]+;155.0719:[C6H10N3O2-H]+;218.0947:[C8H14N3O2S+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H17N2O5-H]+;293.0999:[C14H17N2O5]+ UHFFFAOYSA KUMTYBJDAOKERD 322.4817482823125 105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0408088 0.756345989197222
0.714008272463116 InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-6-7-17(10-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28) 448.0;708.0;1674.0;1530.0;1530.0;796.0;665.0;765.0;865.0;1173.0;1684.0;1324.0;1584.0;1572.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;130.0669:[c]1[c]c2[c][c]n([C])c2[c][c]1;144.0798:C([C]N=C([C][n])[O])(=N[C])[O];154.065:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];155.0719:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];218.0947:[c]1[c]c2[c][c]n([C]C(=N[C])[O])c2[c]c1O[C];246.0917:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];247.097:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];248.1069:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];249.1082:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3[c][c]n([C][C])c3[c]2;274.0877:[c]1[c][c]c([c][c][c])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];275.0899:[c][c]c1[c][c]n([C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])c1[c];279.0936:[c]1[c][c]c([c][c][O])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];292.095:[c]1[c][c]c([c][c]O[C])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];293.0999:[c]1[c][c]c([c][c]O[C])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O] 395.148120772 CNP0282913 C21H21N3O5 79.0543:[C6H5+H]+H+;130.0669:[C9H7N]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H14N3O5]+;293.0999:[C13H14N3O5]+H+ UHFFFAOYSA MWRRAVDBABLHAN 320.2488500652763 79.0543_71.8;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0282913 0.7561855659809693
0.714008272463116 InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-10-17(6-7-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28) 448.0;708.0;1674.0;1530.0;1530.0;796.0;665.0;765.0;865.0;1173.0;1684.0;1324.0;1584.0;1572.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;130.0669:[c]1[c][c][c]c2[c][c]n([C])c12;144.0798:C([C]N=C([C][n])[O])(=N[C])[O];154.065:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];155.0719:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];218.0947:[c]1[c]c([c]c2[c][c]n([C]C(=N[C])[O])c12)O[C];246.0917:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];247.097:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];248.1069:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];249.1082:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([c][c]n3[C][C])[c]2;274.0877:[c]1[c]c([c][c])c([c])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];275.0899:[c]([c])c1c([c][c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])[c];279.0936:[c]1[c]c([c][c][O])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];292.095:[c]1[c]c([c][c]O[C])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];293.0999:[c]1[c]c([c][c]O[C])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O] 395.148120772 CNP0389923 C21H21N3O5 79.0543:[C6H5+H]+H+;130.0669:[C9H7N]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H14N3O5]+;293.0999:[C13H14N3O5]+H+ UHFFFAOYSA XNRTYZZLGGDDFR 320.2488500652763 79.0543_71.8;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0389923 0.7566599418348275
0.6779617903636525 InChI=1S/C19H18N6O4/c1-25-9-12(22-18(26)13-8-20-4-5-21-13)7-14(25)19-23-17(24-29-19)11-2-3-15-16(6-11)28-10-27-15/h2-6,8,12,14H,7,9-10H2,1H3,(H,22,26)/p+1 348.0;1568.0;1568.0;1573.0;653.0;753.0;1158.0;1574.0;1101.0;1201.0;1784.0;1784.0;2046.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;154.065:[C]1([C][C]([c]o)N([C])[C]1)N=[C][O];155.0719:[C]1([C][C]([c]o)N([C])[C]1)N=[C][O];218.0947:[c]1[c]c([c][c]c1[O])-c2nc([C]([C])[N][C])on2;246.0917:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;247.097:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;248.1069:[c]1[c][n+][c]c(C(=N[C]([C][C]c2n[c]no2)[C])[O])n1;249.1082:[C]1([C][C](c2n[c]no2)N([C])[C]1)N=C(c([c][n+])[n])[O];274.0877:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][C][C]N=[C][O])on3;275.0899:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][C][C]N=[C][O])on3;279.0936:[c]1[c][n+][c]c([C]=N[C]2[C][C](c3nc(-[c][c])no3)N([C])[C]2)n1;292.095:[c]1[c][n+][c]c([C]=N[C]2[C][C](c3nc(-c([c])[c])no3)N([C])[C]2)n1;293.0999:[c]1[c]c([c][c][c]1)-c2nc([C]3[C][C]([C]N3[C])N=C([c][c])[O])on2 395.1462295080901 CNP0095738 C19H19N6O4+ 121.026:[C7H5O2]+;154.065:[C7H10N2O2]+;155.0719:[C7H10N2O2]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C11H11N5O2+2H]+H+;249.1082:[C10H12N6O2]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C14H13N6O-2H]+;292.095:[C15H14N6O-2H]+;293.0999:[C16H14N4O2-H]+ UHFFFAOYSA SQVYGOABMDKZCT 304.08118802765176 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0095738 0.7270655182089844
0.6775851557078292 InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 1773.0;348.0;708.0;1586.0;1573.0;1056.0;1673.0;796.0;1585.0;1156.0;348.0;1068.0;1068.0 2 105.0692:[c]1[c][c]c([c][C])[c][c]1;130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[C]([C])OC([C]([C]c([c])c1[c][c][c][c][c]1)[O])=O;246.0917:[c]([C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])O[C][O])[c]nc2[c]1;248.1069:[c]([C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];249.1082:[C]([C])OC([C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])=O;274.0877:[c]([C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];275.0899:[c]1[c][c]c2c([C][C](C(=O)O[C])O[C]([C][O])[O])[c]nc2[c]1;279.0936:[C]([C])OC([C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;292.095:[c]1[c][c]c2c([C][C](C(=O)[O])O[C]([C]([C][O])[O])[O])[c]nc2[c]1;293.0999:[c]1[c][c]c2c([C][C](C(=O)[O])O[C]([C]([C][O])[O])[O])[c]nc2[c]1 395.15801676000007 CNP0305605 C19H25NO8 105.0692:[C8H6+2H]+H+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C13H13O3]+H+;246.0917:[C10H16NO6]+;247.097:[C13H12NO4]+H+;248.1069:[C10H16NO6+H]+H+;249.1082:[C10H15O7+H]+H+;274.0877:[C11H16NO7]+;275.0899:[C14H14NO5-H]+;279.0936:[C11H19O8]+;292.095:[C14H14NO6]+;293.0999:[C14H14NO6]+H+ UHFFFAOYSA GWMMTXPUFREJAY 303.9122588708424 105.0692_421.5;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0305605 0.7320104890183804
0.6769484330201615 InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27) 765.0;915.0;915.0;1058.0;713.0;1201.0;1453.0;1527.0;1115.0;1015.0;1584.0;1584.0;1877.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;155.0719:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;218.0947:[c]1[c][c]c2c([c]1)[N]C([C])(C(=[N])[O])N([C])C2=O;246.0917:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C][O])N([C])C2=O)=O;247.097:[c]1[c][c]c2c([c]1)N([C]=O)C([C])(C(=[N])[O])N([C])C2=O;248.1069:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]2[C][C][C][N]2)[O];249.1082:[c]1[c]c([c]c(c1O[C])O[C])N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c]c(c1O[C])O[C])N=C(C2([C][C]C([N]2)=O)[N])[O];275.0899:[c]1[c]c([c]c(c1O[C])O[C])N=C(C2([C][C]C([N]2)=O)[N])[O];279.0936:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c])[c])N([C])C2=O)=O;292.095:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c][c])[c])N([C])C2=O)=O;293.0999:[C]1[C]C([N]C1(C(=N[c][c]c([c]O[C])O[C])[O])N([C])[C]=O)=O 395.148120772 CNP0397655 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C13H15N3O5]+ UHFFFAOYSA YWSHJNTUXMUWCV 303.62667435256697 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0397655 0.7300110857820304
0.6723932991980335 InChI=1S/C26H21NO3/c1-17-23(29-16-18-8-4-3-5-9-18)13-12-21-25(28)24(30-26(17)21)14-19-15-27(2)22-11-7-6-10-20(19)22/h3-15H,16H2,1-2H3 448.0;1068.0;348.0;612.0;808.0;708.0;2044.0;1944.0;1920.0;1920.0;665.0;765.0;1324.0;865.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c(c([C])c1[O])[O];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;279.0936:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3C(C(=[C][c])Oc3c2[C])=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c(c([C])c4O3)[O])=O)[c]nc2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C([c]c(c([C])[c]O[C])O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0131275 C26H21NO3 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H13NO-H]+;247.097:[C17H13NO]+;248.1069:[C17H14NO]+;249.1082:[C17H14NO]+H+;274.0877:[C18H11NO2]+H+;275.0899:[C18H11NO2+H]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H11NO3+2H]+H+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA WIGDDBHDTGMHSO 301.5835938664017 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0131275 0.8792856688570306
0.6701192913175449 InChI=1S/C26H21NO3/c1-16-13-17-11-12-22(29)25-24(17)21(14-16)27(18-7-4-3-5-8-18)26(25)19-9-6-10-23(30-2)20(19)15-28/h3-14,28H,15H2,1-2H3 405.0;2284.0;808.0;2121.0;2449.0;2449.0;2449.0;1308.0;896.0;1225.0;1325.0;1574.0;1465.0;1529.0;1001.0;1001.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]=[C]c([c]c([C])[c])[c];121.026:[c]1[c][c]c(c([C][O])[c]1)[O];130.0669:[C]=[C]c1[c]c([C])[c][c]c1[c];144.0798:[c]([c])[c]c([c][c])-n[c][c][c][C];154.065:[c]1[c][c][c]c([c]1)-n[c]-[c][c][c][c];155.0719:[c]1[c][c][c]c([c]1)-nc([c][c][C])[c];218.0947:[c]1[c][c][c]c([c]1)-n2c3[c]c([C])[c]c([C])c3[c][c]2;246.0917:[c]1[c][c][c]c([c]1)-n2c3[c][c][c]c4[C]=[C]C(c(c43)[c]2)=O;247.097:[c]1[c][c][c]c([c]1)-nc2[c]c([C])[c]c3[C]=[C]C([c]c32)=O;248.1069:[c]1[c][c][c]c([c]1)-nc2[c]c([C])[c]c3[C]=[C]C([c]c32)=O;274.0877:[c]1[c][c]c([c]c1-[c]c2C([C]=[C]c3[c]c([C])[c][c]c32)=O)O[C];275.0899:[c]1[c][c]c(c([C][O])c1-c2[c]c3c([C])[c]c([C])[c]c3n2)O[C];279.0936:[c]1[c][c]c(c([C][O])c1-c2c3C([C]=[C]c([c])c3[c]n2)=O)O[C];292.095:[c]1[c][c]c(c([C][O])c1-c2c([C]=O)c3[c][c]c([C])[c]c3n2)O[C];293.0999:[c]1[c][c]c(c([C][O])c1-c2c([C]=O)c3[c][c]c([C])[c]c3n2)O[C] 395.152143532 CNP0434673 C26H21NO3 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H6O2-H]+;130.0669:[C10H7+2H]+H+;144.0798:[C10H9N]+H+;154.065:[C11H8N]+;155.0719:[C11H9N]+;218.0947:[C16H11N]+H+;246.0917:[C17H9NO+2H]+H+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;274.0877:[C19H13O2]+H+;275.0899:[C18H15NO2-2H]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA UQPMSQOXCBIZLA 300.5636499289826 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0434673 0.7446818635255098
0.6603605633456698 InChI=1S/C21H21N3O5/c1-28-21(27)15-6-7-18-17(8-15)23-19-12-29-11-16(24(18)19)10-22-9-13-2-4-14(5-3-13)20(25)26/h2-8,16,22H,9-12H2,1H3,(H,25,26) 1684.0;1529.0;1044.0;348.0;1101.0;1213.0;1013.0;1101.0;305.0;405.0;865.0;1213.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c][c]c1C([O])=O;130.0669:[c]1[c]c([c][c][c]1)[C][N][C][C];144.0798:[c]1[c]c([c][c][c]1)[C][N][C][C][C];163.1103:[c]1[c]c([c][c][c]1)[C][N][C][C][C][O];218.0947:[c]1[c]c([c]c2c1n([C][C][N])[c]n2)C(=O)O[C];246.0917:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];247.097:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];248.1069:[c]1[c]c([c]c2c1n3[C]([C][N])[C]O[C]c3n2)C(=O)[O];249.1082:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(=O)O[C];279.0936:[c]1[c]c([c]c2c1n3[C]([C][N][C]c([c])[c])[C]O[C]c3n2)[C]=O;292.095:[c]1[c]c([c][c]c1C([O])=O)[C][N][C][C]n2c3[c][c][c][c]c3n[c]2 395.148120772 CNP0400060 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C9H9N-H]+;144.0798:[C10H12N-2H]+;163.1103:[C10H12NO]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H14N3O2]+ UHFFFAOYSA HNIJEFWUIARYQA 296.186639841534 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 12 19 840 840_CNP0400060 0.7204570329443732
0.6583965972421848 InChI=1S/C26H21NO3/c1-2-27-16-19(21-10-6-7-11-23(21)27)14-25-26(28)22-13-12-20(15-24(22)30-25)29-17-18-8-4-3-5-9-18/h3-16H,2,17H2,1H3 448.0;1056.0;696.0;348.0;1056.0;1056.0;2044.0;1944.0;1920.0;1920.0;708.0;808.0;1572.0;853.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[C]([C])n1[c][c]c2[c][c][c][c]c21;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.097:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;248.1069:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;249.1082:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[C]([C])n1[c]c([C]=C2C(c3[c][c]c([c]c3O2)O[C])=O)c([c])[c]1;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)O[C])=O)[c]nc2[c]1;293.0999:[C]([C])n1[c]c([C]=C2C([c]c([c][c]O[C])O2)=O)c3[c][c][c][c]c31 395.152143532 CNP0342855 C26H21NO3 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C9H7N]+H+;144.0798:[C10H10N]+;154.065:[C11H8N]+;155.0719:[C11H8N]+H+;246.0917:[C17H13NO-H]+;247.097:[C17H13NO]+;248.1069:[C17H14NO]+;249.1082:[C17H14NO]+H+;274.0877:[C18H11NO2]+H+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H11NO3+2H]+H+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA CEFHGGGEVGQTHI 295.3057566494688 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0342855 0.8774090659654014
0.6518703077260969 InChI=1S/C21H21N3O5/c1-26-21(25)14-3-4-17-16(7-14)23-20-11-27-10-15(24(17)20)9-22-8-13-2-5-18-19(6-13)29-12-28-18/h2-7,15,22H,8-12H2,1H3 1684.0;1044.0;348.0;1473.0;1485.0;1473.0;1101.0;305.0;405.0;865.0;1213.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[c]1[c]c([c][c][c]1)[C][N][C][C];144.0798:[c]1[c]c([c][c][c]1)[C][N][C][C][C];163.1103:[c]1[c]c([c]c([c]1)O[C])[C][N][C][C];218.0947:[c]1[c]c([c]c2c1n([C][C][N])[c]n2)C(=O)O[C];246.0917:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];247.097:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];248.1069:[c]1[c]c([c]c2c1n3[C]([C][N])[C]O[C]c3n2)C(=O)[O];249.1082:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(=O)O[C];279.0936:[c]1[c]c([c]c2c1n3[C]([C][N][C]c([c])[c])[C]O[C]c3n2)[C]=O;292.095:[c]1[c][c][c]c2c1n([C][C][N][C]c3[c][c]c4c([c]3)O[C]O4)[c]n2 395.148120772 CNP0140657 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C9H9N-H]+;144.0798:[C10H11N-H]+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H14N3O2]+ UHFFFAOYSA HBMPNIPDKRQAKT 292.3785682773926 121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 11 19 840 840_CNP0140657 0.7203499940431034
0.6304560989287458 InChI=1S/C21H21N3O5/c1-12-9-17(26)28-19-13-5-6-21(2,3)29-14(13)10-15(18(12)19)27-11-16(25)24-20-22-7-4-8-23-20/h4,7-10H,5-6,11H2,1-3H3,(H,22,23,24,25) 1168.0;2144.0;448.0;460.0;1932.0;1224.0;808.0;908.0;1244.0;1013.0;1309.0;1013.0 2 105.0692:[C]([C][c][c][c])[C]([C])[C];121.026:[c]1[c][c]nc(n1)N=[C][O];154.065:[c]1[c][c]nc(n1)N=C([C][O])[O];155.0719:[C]([C][c][c]oc=O)C([C])([C])[O];218.0947:[C]1[C]c([c]OC1([C])[C])c2[c]c([C])[c]c(=O)o2;246.0917:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)[O])OC1([C])[C];247.097:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)[O])OC1([C])[C];248.1069:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])O[C]([C])[C];249.1082:[C]1[C]c2c([c]c([c]c2o)O[C]C(=[N])[O])OC1([C])[C];274.0877:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C][C][O])O[C]([C])[C];275.0899:[C][C]c1c([c]c(c2c([C])[c]c(=O)oc12)O[C]C(=[N])[O])[O];292.095:[C]1[C]c2c([c]c([c][c]2)O[C][C]=Nc3n[c][c][c]n3)OC1([C])[C] 395.148120772 CNP0285826 C21H21N3O5 105.0692:[C8H11-2H]+;121.026:[C5H4N3O-H]+;154.065:[C6H6N3O2+H]+H+;155.0719:[C8H10O3]+H+;218.0947:[C13H14O3]+;246.0917:[C14H12O4+H]+H+;247.097:[C14H12O4+2H]+H+;248.1069:[C14H13O4+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C15H14O5]+;275.0899:[C14H12NO5]+H+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA AJDHLGYJCASWAI 282.7738115723312 105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4 12 19 840 840_CNP0285826 0.7256511726971323
0.627373172039446 InChI=1S/C26H21NO3/c1-26-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)26)22-23(26)25(29)27(24(22)28)15-11-13-16(30-2)14-12-15/h3-14,21-23H,1-2H3 1392.0;1920.0;1492.0;1392.0;1756.0;1920.0;2020.0;653.0;753.0;610.0;753.0 2 79.0543:[c]([c])[c][c][C][C];105.0692:[c]([c])[c]c([c][c])[C][C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c][c]c([c]1)[C]([C])[c][c];246.0917:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;248.1069:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;274.0877:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C]([C]3[C]=O)[C]=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[c]1[c][c]c([c][c]1)[C][C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O;292.095:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O;293.0999:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O 395.152143532 CNP0054629 C26H21NO3 79.0543:[C6H6]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C18H14O]+;248.1069:[C18H14O+H]+H+;274.0877:[C19H14O2]+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA XEARGHNKQAXPQE 281.39104917417626 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0054629 0.704335956625667
0.627373172039446 InChI=1S/C26H21NO3/c1-26-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)26)22-23(26)25(29)27(24(22)28)19-13-7-8-14-20(19)30-2/h3-14,21-23H,1-2H3 1392.0;1920.0;1492.0;1392.0;1756.0;1920.0;2020.0;653.0;753.0;610.0;753.0 2 79.0543:[c]([c])[c][c][C][C];105.0692:[c]([c])[c]c([c][c])[C][C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c][c]c([c]1)[C]([C])[c][c];246.0917:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;248.1069:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;274.0877:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C]([C]3[C]=O)[C]=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[c]1[c][c]c([c][c]1)[C][C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O;292.095:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O;293.0999:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O 395.152143532 CNP0063277 C26H21NO3 79.0543:[C6H6]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C18H14O]+;248.1069:[C18H14O+H]+H+;274.0877:[C19H14O2]+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA AIRPQIWHBMIGBH 281.39104917417626 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0063277 0.7039158602584876
0.6248988302541235 InChI=1S/C21H21N3O5/c1-23(2)15-9-7-14(8-10-15)11-22-18(25)13-29-19(26)12-24-17-6-4-3-5-16(17)20(27)21(24)28/h3-10H,11-13H2,1-2H3,(H,22,25) 853.0;1977.0;1158.0;1529.0;708.0;1115.0;1015.0;405.0;915.0;1158.0;1058.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c1[c]C(C([N]1)=O)=O;218.0947:[c]1[c]c([c][c]c1N([C])[C])[C]N=[C][C]O[C]=O;246.0917:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];247.097:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];248.1069:[c]1[c]c([c][c]c1N([C])[C])[C]N=C([C]OC([C])=O)[O];249.1082:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];274.0877:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N][C]=O)=O)[O];275.0899:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N][C]=O)=O)[O];292.095:[c]([c][c][C]N=C([C]OC([C][N]C([C]=O)=O)=O)[O])[c]N([C])[C];293.0999:[c]1[c][c][c]c([c]1)[N][C]C(=O)O[C]C(=N[C]c2[c][c][c][c][c]2)[O] 395.148120772 CNP0345499 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H2NO2]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H14N3O3-2H]+;247.097:[C12H14N3O3-H]+;248.1069:[C13H17N2O3-H]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;292.095:[C13H15N3O5-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA FMMWGKQJWDBONR 280.281250951973 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0345499 0.7042699460360204
0.6153532807691802 InChI=1S/C21H21N3O5/c1-27-17-8-5-13(10-18(17)28-2)22-20(25)12-29-14-6-7-16-15(11-14)21(26)24-9-3-4-19(24)23-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25) 765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2185.0;1877.0;1584.0;1584.0;2342.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]Oc([c])[c])[O];274.0877:[c]([c][c]O[C]C(=Nc1[c][c]c(c([c]1)O[C])O[C])[O])[c][n];275.0899:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]O[c][c][c]c=O)[O];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c])[c];292.095:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c][c])[c];293.0999:[C]1[C][C]n([c]1)c(c2[c]c([c][c][c]2)O[C]C(=Nc([c][c])[c])[O])=O 395.1481207720001 CNP0380168 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA MAVABQRFRHLCQT 275.99985623472594 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0380168 0.6989862490104449
0.608619448047117 InChI=1S/C21H21N3O5/c1-10-17(6-13-16(20(26)28-3)9-24-19(25)18(10)13)29-21(27)15-8-23-11(2)14-7-22-5-4-12(14)15/h4-5,7-10,13,17-18H,6H2,1-3H3,(H,24,25) 1256.0;1056.0;1574.0;348.0;1309.0;1103.0;2120.0;2284.0;1584.0;2184.0;1784.0;1585.0;1685.0;1773.0;1113.0;1325.0 2 79.0543:[C]1([C])[C][C][C][C]1;121.026:C1(=[C]N=C([C][C]1)[O])[C]=O;130.0669:[c][c]c1c([c])c([C])n[c][c]1;144.0798:[c]1[c]c2c([c]n1)c([C])n[c][c]2;154.065:[C]1([C])[C]([C][C][C]1[C][O])O[C]=O;155.0719:[c]1[c]c2c([c]n1)c([C])n[c]c2[C];218.0947:[C]([C])[C]OC(c1[c]nc([C])c([c]n[c])[c]1)=O;246.0917:[C]1([C])[C]([C][C][C]1C(=N[C])[O])OC([c][c]n[c][C])=O;247.097:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c])=O;248.1069:[C]1([C])[C]([C][C][C]1C(=N[C])[O])OC([c][c]n[c][C])=O;249.1082:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c])=O;274.0877:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c][c][n])=O;275.0899:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c][c][n])=O;279.0936:[C]12[C][C]([C][C]1C(=N[C]=C2C(=O)O[C])[O])OC([c][c][n])=O;292.095:[c]1[c]c2c([c]n1)c([C])n[c]c2C(=O)O[C]3[C][C][C]([C]3[C])[C]=[N];293.0999:[C]1([C])[C]([C][C]2C(=[C]N=C([C]12)[O])C(=O)O[C])OC([c][c][n])=O 395.1481207720001 CNP0173635 C21H21N3O5 79.0543:[C6H9-2H]+;121.026:[C6H3NO2]+;130.0669:[C9H7N]+H+;144.0798:[C9H7N2]+H+;154.065:[C8H10O3]+;155.0719:[C10H7N2]+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H15N2O3-H]+;247.097:[C13H12NO4]+H+;248.1069:[C13H15N2O3]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA OQNGKOGIIJKTDE 272.9795800433404 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0173635 0.6886110791820201
0.5898986627919276 InChI=1S/C21H21N3O5/c1-21(2)9-16(26)20-15(25)7-12(8-17(20)29-21)28-11-19(27)22-10-18-23-13-5-3-4-6-14(13)24-18/h3-8,25H,9-11H2,1-2H3,(H,22,27)(H,23,24) 1056.0;1686.0;1224.0;1324.0;1324.0;2132.0;665.0;2648.0;865.0;2032.0;1574.0;1168.0;1674.0;1774.0 2 121.026:c1([c]c([c][c][c]1)[O])O[C];130.0669:c([C]N=C([C][O])[O])([n])[n];154.065:C1([C]C([C])([C])O[c]c1[c][O])=O;155.0719:C1([C]C([C])([C])O[c]c1[c][O])=O;218.0947:[c]1[c][c]c2c([c]1)nc([C]N=C([C]O[c])[O])n2;246.0917:c1([c]c([c][c][c]1)[O])O[C]C(=N[C]c2n[c][c]n2)[O];247.097:c1([c][c]c2C([C]C([C])([C])Oc2[c]1)=O)O[C]C(=[N])[O];248.1069:[c]([c])c1c([c])nc([C]N=C([C]O[c][c][c][O])[O])n1;249.1082:c1([c][c]c2C([C]C([C])([C])Oc2[c]1)=O)O[C]C(=[N])[O];274.0877:c1([c]c([c]c([c]1)[O])[O])O[C]C(=N[C]c2nc([c])[c]n2)[O];275.0899:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c])[O];279.0936:[c]1[c][c]c2c([c]1)nc([C]N=C([C]Oc3[c][c][c][c][c]3)[O])n2;292.095:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c][n])[O];293.0999:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c][n])[O] 395.148120772 CNP0348383 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C4H6N3O2+H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H9N3O3+2H]+H+;247.097:[C13H12NO4]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C14H13NO5]+;279.0936:[C16H11N3O2+H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA MHLLVHCTZCWSJH 264.5828846806784 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0348383 0.6942878814325564
0.5888549023650814 InChI=1S/C23H22FNO4/c1-13-17-12-16(24)5-6-19(17)29-23(13)22(26)18-9-15-11-21(28-4)20(27-3)10-14(15)7-8-25(18)2/h5-6,9-12H,7-8H2,1-4H3 2284.0;2039.0;1056.0;1772.0;1213.0;958.0;696.0;796.0;1060.0;2120.0;1908.0;1934.0;1684.0;1584.0 2 79.0543:c([C])([c])c([C])[c];105.0692:[c]1[c][c][c]c([c][C])[c]1;121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[C]1[C]c([c])c([C]=[C]N1[C])[c];163.1103:[C]([C]c1[c][c]c([c][c]1)O[C])[N][C];218.0947:[C][C]c1[c]c(c([c]c1[C]=[C][C]=O)O[C])O[C];246.0917:[c]1[c]c([c]c2c([C])c(C(C(=[C])N([C])[C])=O)oc12)F;247.097:[c]1[c]c([c]c2c([C])c(C(C(=[C])N([C])[C])=O)oc12)F;248.1069:[c]1[c]c([c]c2c([C])c(C([C]N([C])[C][C])=O)oc12)F;249.1082:[c]([c][c]F)c1[c]c([C])c(C(C(=[C])N([C])[C][C])=O)o1;275.0899:[c]1[c][c][c]c2c([C])c(C(C3=[C]c([c])[c][C][C]N3[C])=O)oc12;279.0936:[c]1[c]c([c]c2c([C])c(C([C]=[C]c([c])c([C][C])[c])=O)oc12)F;292.095:[C]1[C]c2[c][c]c([c]c2[C]=C(C(c3c([C])[c][c]o3)=O)N1[C])O[C];293.0999:[C]1[C]c2[c][c]c([c]c2[C]=C(C(c3c([C])[c][c]o3)=O)N1[C])O[C] 395.153286404 CNP0400169 C23H22FNO4 79.0543:[C6H5+H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H5O2]+;130.0669:[C9H10N-2H]+;163.1103:[C10H10NO+2H]+H+;218.0947:[C13H13O3]+H+;246.0917:[C14H12FNO2]+H+;247.097:[C14H12FNO2+H]+H+;248.1069:[C14H13FNO2+H]+H+;249.1082:[C14H13FNO2+2H]+H+;275.0899:[C18H15NO2-2H]+;279.0936:[C18H13FO2-H]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA ZCDOWZFDNZKPPK 264.11473453545943 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0400169 0.6938087889108353
0.5881818215583446 InChI=1S/C21H21N3O5/c1-23-19(26)16-6-4-5-7-17(16)24-18(25)8-9-21(23,24)20(27)22-13-10-14(28-2)12-15(11-13)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,27) 1584.0;2077.0;765.0;915.0;915.0;1058.0;713.0;1201.0;1453.0;1527.0;1115.0;1015.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;155.0719:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;218.0947:[c]1[c][c]c2c([c]1)[N]C([C])(C(=[N])[O])N([C])C2=O;246.0917:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C][O])N([C])C2=O)=O;247.097:[c]1[c][c]c2c([c]1)N([C]=O)C([C])(C(=[N])[O])N([C])C2=O;248.1069:[C]1[C][C][N][C]1C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O];249.1082:[C]([C][C]=O)[C]C(=Nc1[c]c([c]c([c]1)O[C])O[C])[O];274.0877:[C]1[C]C([N]C1(C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O])[N])=O;275.0899:[C]1[C]C([N]C1(C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O])[N])=O;279.0936:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c])[c])N([C])C2=O)=O;293.0999:[c]1[c][c][c]c([c]1)N2C([C][C][C]2C(=Nc([c])[c]c([c])O[C])[O])=O 395.148120772 CNP0325196 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C16H12N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA JZDPRBYQXIEHKU 263.81284257892105 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 12 19 840 840_CNP0325196 0.6800510983617721
0.5818875642962176 InChI=1S/C21H21N3O5/c1-28-17-8-5-12(10-18(17)29-2)19(25)22-13-6-7-15-14(11-13)21(27)24-9-3-4-16(24)20(26)23-15/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,25)(H,23,26) 808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0;1584.0;1584.0;2342.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[c]1[c]c([c]c(c1[O])O[C])[C][O];155.0719:[c]([c]c(c([c])O[C])O[C])[C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c]c([c]c(c1O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];275.0899:[c]1[c]c([c]c(c1O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c])[c])[O];292.095:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c][c])[c])[O];293.0999:[C]1[C][C]N([C]1[C][O])C(c2[c]c([c][c][c]2)N=C(c([c][c])[c])[O])=O 395.148120772 CNP0257508 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA LJLWILZHNJYDTJ 260.9897259177407 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0257508 0.676007403280285
0.5792775004787053 InChI=1S/C21H21N3O5/c1-23-10-8-14-11-18-20(29-13-28-18)21(27-2)19(14)17(23)7-4-9-22-15-5-3-6-16(12-15)24(25)26/h3,5-6,11-12,17,22H,8-10,13H2,1-2H3 810.0;405.0;653.0;1058.0;2284.0;1473.0;653.0;958.0;1058.0;1158.0;1684.0;958.0;958.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c([c][c]1)N(=O)=O;130.0669:[c]1[c][c][c][c]c1[N][C]C#[C];144.0798:[c]1[c][c][c][c]c1[N][C]C#C[C];154.065:[c]([C])[c]c1c([c]O[C])O[C]O1;163.1103:[C]([C]c1[c][c][c]c([c]1)O[C])[N][C];218.0947:[c]1[c][c]c([c]c1[N][C]C#C[C][N][C])N(=O)=O;246.0917:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];247.097:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];248.1069:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];279.0936:[c]1[c][c]c([c]c1[N][C]C#C[C]2c([c][C][C]N2[C])[c])N(=O)=O;292.095:[c]1[c][c][c][c]c1[N][C]C#C[C]c2[c][c]c3c(c2O[C])O[C]O3;293.0999:[c]1[c][c][c][c]c1[N][C]C#C[C]c2[c][c]c3c(c2O[C])O[C]O3 395.148120772 CNP0067535 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;130.0669:[C9H7N]+H+;144.0798:[C10H8N+H]+H+;154.065:[C8H8O3+H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H11N3O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA LCYSYEGHQFTREX 259.8190532961592 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0067535 0.6779164649376572
0.5759942873722882 InChI=1S/C20H26ClNO5/c1-12(23)27-15-7-6-13-16(24-4)14-8-11-26-18(14)22-17(13)20(15,25-5)10-9-19(2,3)21/h8,11,15H,6-7,9-10H2,1-5H3 1921.0;1044.0;1044.0;2284.0;1244.0;1156.0;1921.0;696.0;696.0;796.0;1774.0;696.0;1156.0;2122.0 2 121.026:[c]1[c]c(c([c])O[C])[c]o1;130.0669:C([C])(=O)O[C][C]([C])O[C];144.0798:C([C])(=O)O[C]([C])[C]([C])O[C];154.065:[C]([C][c][c]O[C])[C]OC([C])=O;155.0719:[C]([C])[C]([C]([C])O[C])OC([C])=O;218.0947:[C]([C])[C]([C][C][C]C([C])([C])Cl)OC([C])=O;246.0917:[C]([C]C([C])([C])Cl)C([C]OC([C])=O)([c][n])O[C];247.097:[C]([C]c1c(c2[c][c]oc2n[c]1)O[C])[C]OC([C])=O;248.1069:[C]([C])[C]([C]([C][C]C([C])([C])Cl)O[C])OC([C])=O;249.1082:[C]([C]c1c(c2[c][c]oc2n[c]1)O[C])[C]OC([C])=O;274.0877:[C]1[C]c(c(c2[c][c]o[c]2)O[C])[c][C]([C]1OC([C])=O)O[C];275.0899:[C]1[C]c2c(c3[c][c]oc3nc2[C]([C]1O[C]=O)O[C])O[C];279.0936:[C]([C]C([C])([C])Cl)[C](c1c([C])[c]c2[c][c]oc2n1)O[C];293.0999:[C]([C]C([C])([C])Cl)[C]([c]c([C])c(c1[c][c]o[c]1)O[C])O[C] 395.149950612 CNP0381603 C20H26ClNO5 121.026:[C7H5O2]+;130.0669:[C6H9O3]+H+;144.0798:[C7H11O3]+H+;154.065:[C8H11O3-H]+;155.0719:[C8H13O3-2H]+;218.0947:[C11H17ClO2+H]+H+;246.0917:[C11H17ClNO3]+;247.097:[C13H13NO4]+;248.1069:[C12H21ClO3]+;249.1082:[C13H13NO4+H]+H+;274.0877:[C15H16O5-2H]+;275.0899:[C14H13NO5]+;279.0936:[C15H16ClNO2+H]+H+;293.0999:[C16H20ClO3-2H]+ UHFFFAOYSA VSGKMMCTPAAFHX 258.34645800223893 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 14 19 840 840_CNP0381603 0.6793397976958844
0.5699127868234056 InChI=1S/C23H22FNO4/c1-13-15-10-14-8-9-23(2,3)29-19(14)12-20(15)28-22(27)16(13)11-21(26)25-18-7-5-4-6-17(18)24/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26) 989.0;2144.0;708.0;448.0;2020.0;1628.0;1244.0;1421.0;1213.0;1324.0;2648.0;2032.0;1292.0;1392.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]([C][c][c][c])[C]([C])[C];121.026:[c]1[c][c]c(c([c]1)N=[C])F;154.065:[c]1[c][c]c(c([c]1)N=C([C])[O])F;155.0719:[c]([c][c]oc=O)OC([C])([C])[C];163.1103:[C]([C]c1[c][c]c([c][c]1)o)[C]([C])[C];218.0947:c1([C])c2[c][c]c([c]c2oc([c]1)=O)O[C]([C])[C];246.0917:[C][C]c1[c]c2c([C])c([C][C][O])c(=O)oc2[c]c1[O];247.097:c1([C])c2[c]c([C])c([c]c2oc(c1[C]C(=[N])[O])=O)[O];274.0877:[c]1[c][c]c(c([c]1)N=C([C]c2c([C])c([c])[c]oc2=O)[O])F;275.0899:[c]([c])c(c([c])F)N=C([C]c1c([C])c([c])c([c])oc1=O)[O];279.0936:[c]([c])[c]N=C([C]c1c([C])c2[c]c([C][C])[c][c]c2oc1=O)[O];292.095:[c]1[c][c][c]c([c]1)N=C([C]c2c([C])c3[c][c][c][c]c3oc2=O)[O];293.0999:[c]1[c][c][c]c([c]1)N=C([C]c2c([C])c3[c][c][c][c]c3oc2=O)[O] 395.153286404 CNP0335808 C23H22FNO4 79.0543:[C6H4+2H]+H+;105.0692:[C8H11-2H]+;121.026:[C7H3FN]+H+;154.065:[C8H7FNO+H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C11H12O+2H]+H+;218.0947:[C13H11O3+2H]+H+;246.0917:[C14H12O4+H]+H+;247.097:[C13H10NO4+2H]+H+;274.0877:[C15H11FNO3+H]+H+;275.0899:[C15H11FNO3+2H]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA YUMQXKIPWHPKLC 255.61876753622744 79.0543_71.8;105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0335808 0.6925803025394639
0.552173603662714 InChI=1S/C21H21N3O5/c1-26-15-6-5-12(7-16(15)27-2)10-24-11-22-19-13-8-17(28-3)18(29-4)9-14(13)23-20(19)21(24)25/h5-9,11,23H,10H2,1-4H3 1684.0;2067.0;2342.0;808.0;2077.0;1058.0;405.0;1366.0;1466.0;2242.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[c]([c][c]O[C])[C]n([c][n])c=O;218.0947:c12[c]c(c([c]c1n[c]c2n[c][n])O[C])O[C];246.0917:c12[c]c(c([c]c1nc3c2n[c]nc3=O)O[C])O[C];247.097:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];248.1069:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];249.1082:c([c])([c]c(c([c])O[C])O[C])[C]n([c][n])c([c][n])=O;279.0936:[c][c]c([c])[C]n1[c]nc2c3[c][c]c([c]c3nc2c1=O)O[C];292.095:[c][c]c([c])[C]n1[c]nc2c3[c]c(c([c]c3nc2[c]1)O[C])O[C];293.0999:[c][c]c([c])[C]n([c])c(c1[c]c2[c]c(c([c]c2n1)O[C])O[C])=O 395.148120772 CNP0182600 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C7H7N2O2+2H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PQTBJKIPVGUVHL 247.6623429016623 121.026_64.0;154.065_234.1;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0182600 0.6634794298083665
0.552173603662714 InChI=1S/C21H21N3O5/c1-26-13-5-12(6-14(7-13)27-2)10-24-11-22-19-15-8-17(28-3)18(29-4)9-16(15)23-20(19)21(24)25/h5-9,11,23H,10H2,1-4H3 1684.0;2067.0;2342.0;808.0;2077.0;1058.0;405.0;1366.0;1466.0;2242.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[c]([c][c]O[C])[C]n([c][n])c=O;218.0947:c12[c]c(c([c]c1n[c]c2n[c][n])O[C])O[C];246.0917:c12[c]c(c([c]c1nc3c2n[c]nc3=O)O[C])O[C];247.097:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];248.1069:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];249.1082:[c]([c]c([c]c([c])O[C])O[C])[C]n([c][n])c([c][n])=O;279.0936:c1([c][c][c]c([c]1)O[C])[C]n2[c]nc3c([c])c([c])nc3c2=O;292.095:c1([c]c([c]c([c]1)O[C])O[C])[C]n2[c]nc3c([c])c([c])nc3[c]2;293.0999:c1([c]c([c]c([c]1)O[C])O[C])[C]n([c])c(c2[c]c([c])c([c])n2)=O 395.148120772 CNP0371668 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C7H7N2O2+2H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA HEWHPJHVKRSRQL 247.6623429016623 121.026_64.0;154.065_234.1;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0371668 0.6634075013385868
0.5519763046812215 InChI=1S/C21H21N3O5/c1-29-21(26)16-9-12-8-15(24(27)28)5-6-18(12)23-10-13-7-14(20(16)23)11-22-17(13)3-2-4-19(22)25/h2-6,8,13-14,16,20H,7,9-11H2,1H3 1306.0;1403.0;653.0;1539.0;1496.0;753.0;1013.0;1113.0;1213.0;1363.0;1056.0;1156.0 2 79.0543:[c]([c][c])[c][C][C];121.026:[c]1[c]c([c][c][c]1)N(=O)=O;130.0669:[c]1[c][c][c]n2[C][C][C][C]c12;144.0798:[c]1[c][c][c]n2[C][C][C][C]([C])c12;163.1103:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;246.0917:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;247.097:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;248.1069:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;249.1082:[c]1[c]c([c]c([C][C]([C][C][C])C(=O)O[C])[c]1)N(=O)=O;274.0877:[c]1[c]c([c]c2[C][C]([C]3[C][C][C][C]N3c12)C(=O)[O])N(=O)=O;275.0899:[c]1[c]c([c]c2[C][C]([C]3[C][C][C][C]N3c12)C(=O)[O])N(=O)=O;292.095:[c]1[c][c]c(n2[C][C]3[C][C]([C]N(c4[c][c]c([c][c]4)N=O)[C]3)c12)=O 395.1481207719999 CNP0394225 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C6H3NO2]+;130.0669:[C9H9N-H]+;144.0798:[C10H11N-H]+;163.1103:[C10H11NO+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA KHRSDZOKKQCASB 247.5738498486 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4 12 19 840 840_CNP0394225 0.6601589113428538
0.5494979455951792 InChI=1S/C21H21N3O5/c1-22-7-9-23(10-8-22)13-17-18(25)6-5-16-20(26)19(29-21(16)17)12-14-3-2-4-15(11-14)24(27)28/h2-6,11-12,25H,7-10,13H2,1H3 853.0;958.0;915.0;915.0;448.0;1013.0;917.0;808.0;708.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c([c][c]1)N(=O)=O;218.0947:[c]1[c]c([C]=O)[c]c([C]N2[C][C][N][C][C]2)c1[O];246.0917:[c]1[c]c2C([C]Oc2c([C]N3[C][C][N][C][C]3)c1[O])=O;247.097:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];248.1069:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];279.0936:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C])c3O2)[O])=O;292.095:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O;293.0999:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O 395.148120772 CNP0059232 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H16N2O3-H]+;248.1069:[C13H16N2O3]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA XJIXEXBQQWUYOK 246.46224977621443 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 9 19 840 840_CNP0059232 0.6875759259232124
0.5494979455951792 InChI=1S/C21H21N3O5/c1-22-8-10-23(11-9-22)13-17-18(25)7-6-16-20(26)19(29-21(16)17)12-14-2-4-15(5-3-14)24(27)28/h2-7,12,25H,8-11,13H2,1H3 853.0;958.0;915.0;915.0;448.0;1013.0;917.0;808.0;708.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c][c]c1N(=O)=O;218.0947:[c]1[c]c([C]=O)[c]c([C]N2[C][C][N][C][C]2)c1[O];246.0917:[c]1[c]c2C([C]Oc2c([C]N3[C][C][N][C][C]3)c1[O])=O;247.097:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];248.1069:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];279.0936:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C])c3O2)[O])=O;292.095:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O;293.0999:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O 395.148120772 CNP0284947 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H16N2O3-H]+;248.1069:[C13H16N2O3]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA OXLXJQGMNJGIMB 246.46224977621443 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 9 19 840 840_CNP0284947 0.6899791182660444
0.5313684900421701 InChI=1S/C21H21N3O5/c1-27-16-10-13(11-17(28-2)19(16)29-3)22-20(25)12-6-7-14-15(9-12)23-18-5-4-8-24(18)21(14)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25) 1784.0;1224.0;1324.0;765.0;865.0;1729.0;2385.0;1324.0;1224.0;1877.0;1977.0;1584.0;1584.0;2342.0 2 121.026:[c]([c])c(c([c])O[C])O[C];130.0669:c([c]O[C])([c]O[C])O[C];144.0798:c([c])(c([c]O[C])O[C])O[C];154.065:[c]1[c]c(c(c([c]1)O[C])O[C])[O];155.0719:[c]1[c]c(c(c([c]1)O[C])O[C])[O];218.0947:[C]1[C][C]n2c1nc([c][c]C(=[N])[O])c([c])c2=O;246.0917:[c]1[c]c([c]c([c]1)[n])C(=N[c][c]c([c]O[C])O[C])[O];247.097:c([c])([c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];249.1082:c([c])([c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];274.0877:[c]([c][c]n[c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];275.0899:[c]([c][c]n[c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];279.0936:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)[C]=N[c][c][c]O[C];292.095:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)[C]=Nc([c])[c][c]O[C];293.0999:[C]1[C][C]n([c]1)c(c2[c][c]c([c][c]2)C(=Nc([c])[c][c]O[C])[O])=O 395.148120772 CNP0396574 C21H21N3O5 121.026:[C7H7O2-2H]+;130.0669:[C6H9O3]+H+;144.0798:[C7H10O3+H]+H+;154.065:[C8H8O3+H]+H+;155.0719:[C8H8O3+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C13H11N2O3+2H]+H+;247.097:[C13H14NO4-H]+;249.1082:[C13H14NO4]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PBNWXUYPKKEWGR 238.33077915174684 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0396574 0.6522373185696093
0.5144417917318597 InChI=1S/C18H25N3O5S/c1-18(2,24)8-6-5-7-11-20-10(9-27-11)12-15(25-3)16(26-4)14(22)13(21-12)17(19)23/h9,22,24H,5-8H2,1-4H3,(H2,19,23) 696.0;696.0;696.0;2410.0;1773.0;1646.0;1546.0;1785.0;1685.0;1585.0;1694.0;1594.0 2 121.026:c([c])(-[c]n[c]C(=[N])[O])[n];130.0669:c([c])(c([c][O])O[C])O[C];154.065:[C]([C][C]c([n])s)[C][C]([C])[C];155.0719:[C]([C][C]c([n])s)[C][C]([C])[C];247.097:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];248.1069:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];249.1082:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];274.0877:[C]([C])[c]nc([c])-c1c(c(c(c(C(=[N])[O])n1)[O])O[C])O[C];275.0899:[C]([C])[c]nc([c])-c1c(c(c(c(C(=[N])[O])n1)[O])O[C])O[C];279.0936:[C][C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C];292.095:[C]([C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C])[C];293.0999:[C]([C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C])[C] 395.1514919 CNP0294351 C18H25N3O5S 121.026:[C5H3N3O]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H13NS-H]+;155.0719:[C8H13NS]+;247.097:[C13H17N2OS-2H]+;248.1069:[C13H17N2OS-H]+;249.1082:[C13H17N2OS]+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H14N2O3S]+H+;292.095:[C14H16N2O3S]+;293.0999:[C14H16N2O3S]+H+ UHFFFAOYSA CLFWTCAKLHHGGO 230.7387723384661 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 12 19 840 840_CNP0294351 0.6358707992900663
0.5085452509041924 InChI=1S/C21H21N3O5/c1-28-17-6-2-3-7-18(17)29-12-19(25)22-13-8-9-15-14(11-13)21(27)24-10-4-5-16(24)20(26)23-15/h2-3,6-9,11,16H,4-5,10,12H2,1H3,(H,22,25)(H,23,26) 920.0;808.0;2037.0;1173.0;1937.0;2077.0;1201.0;1013.0;1113.0;1213.0;1784.0;1013.0;1013.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c(c([c]1)O[C])[O];130.0669:c([c])([c]O[C][C][O])O[C];154.065:[c]1[c][c]c(c([c]1)O[C][C][O])[O];155.0719:[c]([c])c(c([c])O[C])O[C][C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;247.097:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;248.1069:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;249.1082:[C]1[C][C]N2[C]1C(=N[c]c([c][c]N=C([C])[O])C2=O)[O];274.0877:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O];275.0899:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O] 395.148120772 CNP0288496 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H6O2-H]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+ UHFFFAOYSA PCXKAVJXECXTOS 228.0940404883587 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 13 19 840 840_CNP0288496 0.6348911986120547
0.5029495856089559 InChI=1S/C21H21N3O5/c1-28-19-10-14-6-8-23(12-15(14)11-20(19)29-2)21(25)13-22-9-7-16-17(22)4-3-5-18(16)24(26)27/h3-5,7,9-11H,6,8,12-13H2,1-2H3 1834.0;1931.0;1931.0;1056.0;653.0;865.0;1460.0;653.0;753.0;1226.0;1629.0 2 79.0543:[C][C][c]c([c])[C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[c]1[c][c][c]c2[c][c]n([C])c12;163.1103:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];218.0947:[c]1[c][c]c(c2[c][c]n([C]C([N][C])=O)c12)N=O;246.0917:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)N(=O)=O;247.097:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)N(=O)=O;248.1069:[C]1[C]c2[c]c(c([c]c2[C]N1C([C][n])=O)O[C])O[C];249.1082:[c]1[c][c][c]c2[c][c]n([C]C(N3[C][C][c]c([c])[C]3)=O)c12;279.0936:[c]1[c][c]c(c2[c][c]n([C]C(N3[C][C][c]c([c])[C]3)=O)c12)N=O;292.095:[c]1[c][c]c(c2[c][c]n([C]C(N3[C][C]c([c])c([c])[C]3)=O)c12)N=O 395.148120772 CNP0403666 C21H21N3O5 79.0543:[C6H7]+;121.026:[C7H5O2]+;130.0669:[C9H7N]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C13H16N2O3]+;249.1082:[C16H14N2O-H]+;279.0936:[C16H14N3O2-H]+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA IKRODOIYDZGOGE 225.58425811571504 79.0543_71.8;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 11 19 840 840_CNP0403666 0.6400810080864725
0.4990928458543304 InChI=1S/C21H21N3O5/c1-28-14-5-7-15(8-6-14)29-12-19(25)22-13-4-9-17-16(11-13)21(27)24-10-2-3-18(24)20(26)23-17/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)(H,23,26) 920.0;808.0;1173.0;1937.0;2077.0;1201.0;1013.0;1113.0;1213.0;1784.0;1013.0;1013.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c][c]c1O[C])[O];154.065:[c]1[c]c([c][c]c1O[C][C][O])[O];155.0719:[c]([c][c]O[C])c([c])O[C][C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;247.097:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;248.1069:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;249.1082:[C]1[C][C]N2[C]1C(=N[c]c([c][c]N=C([C])[O])C2=O)[O];274.0877:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O];275.0899:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O] 395.148120772 CNP0400732 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+ UHFFFAOYSA DONMJIAYNHECPS 223.85442315573752 79.0543_71.8;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 12 19 840 840_CNP0400732 0.6295189106776815
0.4980619921669597 InChI=1S/C21H21N3O5/c25-20(9-13-1-4-19-15(7-13)5-6-29-19)22-10-14-8-16(12-22)17-2-3-18(24(27)28)21(26)23(17)11-14/h1-4,7,14,16H,5-6,8-12H2 1570.0;1156.0;1158.0;753.0;955.0;955.0;1001.0;1001.0;1877.0;448.0 2 79.0543:[c][c][c][C]([C])[C];105.0692:[c]1[c]c([c]c([C])[c]1)[C];163.1103:[c]1[c]c2[C]([C][C][C]n2c([c]1)=O)[C];218.0947:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c([c]1)=O;246.0917:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;247.097:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;248.1069:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;249.1082:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;274.0877:[c]1[c]c2[C]([C][C][C]n2c(c1N(=O)=O)=O)[C][N]C([C][c])=O;275.0899:[c]1[c]c2[C]3[C][C]([C]N([C]3)C([C])=O)[C]n2c(c1N(=O)=O)=O 395.148120772 CNP0311830 C21H21N3O5 79.0543:[C6H7]+;105.0692:[C8H7+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H14N3O4-H]+ UHFFFAOYSA SOGJYRSOZJWVRJ 223.3920619749249 79.0543_71.8;105.0692_421.5;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0311830 0.633112528284039
0.4980619921669597 InChI=1S/C21H21N3O5/c25-20(9-13-1-2-15-5-6-29-19(15)8-13)22-10-14-7-16(12-22)17-3-4-18(24(27)28)21(26)23(17)11-14/h1-4,8,14,16H,5-7,9-12H2 1570.0;1156.0;1158.0;753.0;955.0;955.0;1001.0;1001.0;1877.0;448.0 2 79.0543:[c][c][c][C]([C])[C];105.0692:[c]1[c]c([c][c]c1[C])[C];163.1103:[c]1[c]c2[C]([C][C][C]n2c([c]1)=O)[C];218.0947:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c([c]1)=O;246.0917:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;247.097:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;248.1069:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;249.1082:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;274.0877:[c]1[c]c2[C]([C][C][C]n2c(c1N(=O)=O)=O)[C][N]C([C][c])=O;275.0899:[c]1[c]c2[C]3[C][C]([C]N([C]3)C([C])=O)[C]n2c(c1N(=O)=O)=O 395.148120772 CNP0411828 C21H21N3O5 79.0543:[C6H7]+;105.0692:[C8H7+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H14N3O4-H]+ UHFFFAOYSA UADFPAPAKGGQGD 223.3920619749249 79.0543_71.8;105.0692_421.5;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0411828 0.6331604502948724
0.496439375896412 InChI=1S/C18H25N3O5S/c1-25-11-14-5-3-7-21(14)10-17-18(22)16(12-26-17)20-27(23,24)15-6-2-4-13(8-15)9-19/h2,4,6,8,14,16-18,20,22H,3,5,7,10-12H2,1H3 820.0;632.0;372.0;2132.0;958.0;1001.0;1201.0;1729.0;832.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C]([C])[N]S([c])(=O)=O;130.0669:[C]1([C]O[C]([C][N])[C]1[O])[N];144.0798:[C]1([C]O[C]([C][N][C])[C]1[O])[N];155.0719:[C]([C])[N][C][C]1[C]([C]([C]O1)[N])[O];246.0917:[c][c][c]c([c])S([N][C]1[C]O[C]([C])[C]1[O])(=O)=O;274.0877:[C]1[C][C]N([C][C]2[C][C]([C]O2)[N][S](=O)=O)[C]1[C]O[C];279.0936:[C]1[C][C]N([C][C]2[C]([C]([C]O2)[N][S](=O)=O)[O])[C]1[C][O];292.095:[C]1[C][C]N([C][C]2[C]([C]([C]O2)[N][S](=O)=O)[O])[C]1[C]O[C] 395.1514919 CNP0016407 C18H25N3O5S 79.0543:[C6H4+2H]+H+;121.026:[C3H4NO2S+2H]+H+;130.0669:[C5H9N2O2]+H+;144.0798:[C6H11N2O2]+H+;155.0719:[C7H13N2O2-2H]+;246.0917:[C10H13NO4S+2H]+H+;274.0877:[C11H20N2O4S-2H]+;279.0936:[C10H18N2O5S]+H+;292.095:[C11H21N2O5S-H]+ UHFFFAOYSA KFAHAFYICIVTQD 222.6642818990058 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;155.0719_109.3;246.0917_999.0;274.0877_312.2;279.0936_95.2;292.095_343.4 9 19 840 840_CNP0016407 0.6164500195247404
0.4935907259319593 InChI=1S/C21H21N3O5/c1-27-13-5-8-17(18(11-13)28-2)23-20(25)12-29-14-6-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25) 1584.0;765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2077.0;1877.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1N=C([C]Oc([c])[c])[O])O[C])O[C];274.0877:[c]1[c]c([c]c2c1n[c]nc2=O)O[C]C(=N[c][c]O[C])[O];275.0899:[c]1[c]c([c]c(c1N=C([C]O[c][c][c]c=O)[O])O[C])O[C];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=N[c][c][c] 395.1481207720001 CNP0389905 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H9N3O4+2H]+H+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA XJASTPPGVWDGFX 221.386597997379 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0389905 0.6302001771774768
0.4920762086152234 InChI=1S/C21H21N3O5/c1-27-15-8-13(9-16(10-15)28-2)22-20(25)12-29-14-5-6-18-17(11-14)21(26)24-7-3-4-19(24)23-18/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,22,25) 1584.0;765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2185.0;1877.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:c1([c]c([c]c([c]1)O[C])O[C])N=C([C]Oc([c])[c])[O];274.0877:[c]([c][c]O[C]C(=Nc1[c]c([c]c([c]1)O[C])O[C])[O])[c][n];275.0899:c1([c]c([c]c([c]1)O[C])O[C])N=C([C]O[c][c][c]c=O)[O];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c])[c] 395.1481207720001 CNP0394214 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA JFKJPPCPLGRXGH 220.7073027457772 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0394214 0.628737205797619
0.4633337852275742 InChI=1S/C26H21NO3/c28-25-21-12-13-23-22(15-27(16-29-23)20-10-11-20)26(21)30-24(25)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,12-14,20H,10-11,15-16H2 448.0;753.0;1144.0;1224.0;2648.0;1672.0;1324.0;2132.0;2144.0;1324.0;1989.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]([c])c([c][c])-c([c])[c];121.026:[c][c]c1C(C(=[C])O[c]1)=O;130.0669:[c]1[c][c][c]c([c]1)-c([c])[c][c];163.1103:[C]1[C][C]1N2[C]c(c([c])O[C]2)[c][c];246.0917:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)[C]=[C]C(c([c])[c])=O;274.0877:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)[C]=C3C(c([c][c])[c]O3)=O;275.0899:[c][c]c([c][c])[C]=C1C(c2[c][c][c]c([C][N][C]3[C][C]3)c2O1)=O;279.0936:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c4c([C][N][C]O4)c3O2)=O;292.095:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c4c([C]N([C]O4)[C])c3O2)=O;293.0999:[c][c]c([c])[C]=C1C(c2[c][c]c3c([C]N([C]O3)[C]4[C][C]4)c2O1)=O 395.152143532 CNP0085289 C26H21NO3 79.0543:[C6H5+H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H3O2+H]+H+;130.0669:[C10H8+H]+H+;163.1103:[C10H10NO+2H]+H+;246.0917:[C18H11O+2H]+H+;274.0877:[C19H12O2+H]+H+;275.0899:[C18H14NO2-H]+;279.0936:[C17H11NO3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H15NO3]+ UHFFFAOYSA MHXXXICWTYEJCZ 207.81567614566737 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;246.0917_999.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0085289 0.6368170943847404
0.4586104921422606 InChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26) 1584.0;808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[c]1[c]c([c]c(c1[C][O])O[C])[O];155.0719:[c]([c]c(c([c])[C][O])O[C])O[C];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c]c([c]c(c1C(=N[c][c][c]C([N][C])=O)[O])O[C])O[C];275.0899:[c]1[c]c([c]c(c1C(=N[c][c][c]C([N][C])=O)[O])O[C])O[C];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C][c][c][c])[O] 395.148120772 CNP0302276 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA SORMTSCRRRQNPP 205.69717242879187 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0302276 0.6060268316128294
0.4586104921422606 InChI=1S/C21H21N3O5/c1-28-14-8-12(9-15(11-14)29-2)19(25)22-13-5-6-17-16(10-13)21(27)24-7-3-4-18(24)20(26)23-17/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,22,25)(H,23,26) 1584.0;808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:c1([c]c([c]c([c]1)O[C])[O])[C][O];155.0719:[c]([c]c([c][c]O[C])O[C])[C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:c1([c]c([c]c([c]1)O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];275.0899:c1([c]c([c]c([c]1)O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c])[c])[O] 395.148120772 CNP0401135 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA RDWNBVVFPBPCKR 205.69717242879187 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0401135 0.6062518762134069
0.4561055152947445 InChI=1S/C21H21N3O5/c1-27-13-6-8-18(28-2)17(11-13)23-20(25)12-29-14-5-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25) 765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2077.0;1877.0 2 121.026:[c]1[c]c([c][c]c1O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1O[C])N=C([C]Oc([c])[c])[O])O[C];274.0877:[c]1[c]c([c]c2c1n[c]nc2=O)O[C]C(=N[c][c]O[C])[O];275.0899:[c]1[c]c([c]c(c1O[C])N=C([C]O[c][c][c]c=O)[O])O[C] 395.1481207720001 CNP0394313 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H9N3O4+2H]+H+;275.0899:[C14H13NO5]+ UHFFFAOYSA XZEWHXRFGYIGRC 204.5736336887017 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0394313 0.6079272580378724
0.4404155011848001 InChI=1S/C19H25NO8/c1-10-17(14(21)6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22) 753.0;796.0;696.0;460.0;908.0;1584.0;1684.0;720.0;820.0;865.0 2 130.0669:[C]1[C][C]([C]([C]([C])O1)[O])[O];144.0798:[C]1[C][C][C]([C]([C])O1)O[C]=O;154.065:[C]1[C][C][C]([C]([C])O1)OC([c])=O;155.0719:[C]1[C][C][C]([C]([C])O1)OC([c])=O;247.097:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.1082:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];275.0899:[C]1[C][C][C]([C]([C])O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O;279.0936:[C]1[C][C]([C]([C]O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O)[O];292.095:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C];293.0999:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C] 395.15801676 CNP0337394 C19H25NO8 130.0669:[C6H11O3-H]+;144.0798:[C7H9O3+2H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;247.097:[C13H13NO4]+;249.1082:[C13H13NO4+H]+H+;275.0899:[C15H17O5-2H]+;279.0936:[C14H16O6-H]+;292.095:[C14H15NO6-H]+;293.0999:[C14H15NO6]+ UHFFFAOYSA UEWALUCYMCDVGT 197.53630769402676 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;247.097_142.0;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0337394 0.5976340358282586
0.4404155011848001 InChI=1S/C19H25NO8/c1-10-17(21)14(6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22) 753.0;796.0;696.0;460.0;908.0;1584.0;1684.0;720.0;820.0;865.0 2 130.0669:[C]1[C][C]([C]([C]([C])O1)[O])[O];144.0798:[C]1[C][C]([C][C]([C])O1)O[C]=O;154.065:[C]1[C][C]([C][C]([C])O1)OC([c])=O;155.0719:[C]1[C][C]([C][C]([C])O1)OC([c])=O;247.097:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.1082:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];275.0899:[C]1[C][C]([C][C]([C])O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O;279.0936:[C]1[C][C]([C]([C]O1)[O])OC(c2[c]c(c([c][c]2)O[C])O[C])=O;292.095:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C];293.0999:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C] 395.15801676 CNP0341652 C19H25NO8 130.0669:[C6H11O3-H]+;144.0798:[C7H9O3+2H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;247.097:[C13H13NO4]+;249.1082:[C13H13NO4+H]+H+;275.0899:[C15H17O5-2H]+;279.0936:[C14H16O6-H]+;292.095:[C14H15NO6-H]+;293.0999:[C14H15NO6]+ UHFFFAOYSA GJXSLDGDKVRCTE 197.53630769402676 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;247.097_142.0;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0341652 0.5974052298733843
0.4305776865549079 InChI=1S/C21H21N3O5/c1-28-16-6-3-7-17(29-2)18(16)20(26)22-12-8-9-14-13(11-12)21(27)24-10-4-5-15(24)19(25)23-14/h3,6-9,11,15H,4-5,10H2,1-2H3,(H,22,26)(H,23,25) 808.0;2037.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c][c]c([c]c1[O])O[C];130.0669:c([c]O[C])([c]O[C])[C][O];154.065:[c]1[c][c]c(c(c1[O])[C][O])O[C];155.0719:c([c])(c(c([c])O[C])[C][O])O[C];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c][c]c(c(c1O[C])C(=N[c][c][c]C([N][C])=O)[O])O[C];275.0899:[c]1[c][c]c(c(c1O[C])C(=N[c][c][c]C([N][C])=O)[O])O[C] 395.148120772 CNP0401004 C21H21N3O5 121.026:[C7H6O2-H]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+ UHFFFAOYSA TTYMAVKVNYSUIP 193.1238254527358 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9 11 19 840 840_CNP0401004 0.59017643724333
0.4178630123925441 InChI=1S/C18H25N3O5S/c1-25-16-2-4-17(5-3-16)27(23,24)19-8-9-20-15(12-19)13-21(18(20)22)14-6-10-26-11-7-14/h2-5,14-15H,6-13H2,1H3 832.0;1232.0;925.0;1349.0;1349.0;1068.0;1168.0;925.0;925.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C][C]N([C])[S](=O)=O;154.065:[C]([C][C]N1[C][C][N]C1=O)O[C];155.0719:[C]([C][C]N1[C][C][N]C1=O)O[C];246.0917:[C]1[C]N([C][C]2[C]N([C]([C])[C])C(N12)=O)[S](=O)=O;247.097:[C]1[C]N([C][C]2[C]N([C]([C])[C])C(N12)=O)[S](=O)=O;274.0877:[C]1[C][C]([C][C]O1)N2[C][C]([C][N][S](=O)=O)N([C])C2=O;275.0899:[C]1[C][C]([C][C]O1)N2[C][C]([C][N][S](=O)=O)N([C])C2=O;279.0936:[c]1[c]c([c][c]c1S(N2[C][C]N([C]([C]2)[C])[C]=O)=O)O[C] 395.1514919 CNP0015148 C18H25N3O5S 79.0543:[C6H4+2H]+H+;121.026:[C3H6NO2S]+H+;154.065:[C7H10N2O2]+;155.0719:[C7H10N2O2]+H+;246.0917:[C9H14N3O3S+H]+H+;247.097:[C9H14N3O3S+2H]+H+;274.0877:[C10H16N3O4S]+;275.0899:[C10H16N3O4S]+H+;279.0936:[C13H16N2O3S-H]+ UHFFFAOYSA MGFGWJPYAZZIGU 187.4210066808958 79.0543_71.8;121.026_64.0;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 9 19 840 840_CNP0015148 0.5707905569883426
0.410751522430496 InChI=1S/C18H25N3O5S/c1-21-8-7-19-16(21)10-20-15-9-12(17(22)18(15)23)11-26-13-3-5-14(6-4-13)27(2,24)25/h3-8,12,15,17-18,20,22-23H,9-11H2,1-2H3 832.0;1201.0;665.0;1629.0;1629.0;1529.0;1156.0;2650.0;1729.0;1629.0;796.0;1529.0;2022.0;2122.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]([C])([C]([C][O])[O])[N];130.0669:[C]1([C][C][C]([C]1[O])[O])[C][O];144.0798:[C]1([C][C][C]([C]1[O])[O])[C]O[c];154.065:[C]1([C][C][C]([C]1[O])[O])[C]O[c][c];155.0719:[C]1([C][C][C]([C]1[O])[O])[C]O[c][c];163.1103:[c]1[c]nc([C][N][C][C][C][C])n1[C];247.097:[c][c]n[c][C][N][C]1[C][C]([C]Oc([c])[c])[C]([C]1[O])[O];248.1069:[c]1[c]nc([C][N][C]2[C][C]([C]O[c][c])[C]([C]2[O])[O])n1;249.1082:[c]1[c]nc([C][N][C]2[C][C]([C]O[c][c])[C]([C]2[O])[O])n1;274.0877:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C]([C])[C]([C][O])[O];275.0899:[c]([c][c]O[C][C]1[C][C]([C]([C]1[O])[O])[N])[c]S([C])(=O)=O;279.0936:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C][C][C][N][C][c][n];293.0999:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C][C][C][N][C][c]n[C] 395.1514919 CNP0007465 C18H25N3O5S 79.0543:[C6H4+2H]+H+;105.0692:[C4H8NO2+2H]+H+;130.0669:[C6H10O3]+;144.0798:[C7H10O3+H]+H+;154.065:[C8H11O3-H]+;155.0719:[C8H11O3]+;163.1103:[C9H14N3-H]+;247.097:[C13H17N2O3-2H]+;248.1069:[C12H16N3O3-2H]+;249.1082:[C12H16N3O3-H]+;274.0877:[C12H16O5S+H]+H+;275.0899:[C11H16NO5S]+H+;279.0936:[C13H16N2O3S-H]+;293.0999:[C14H19N2O3S-2H]+ UHFFFAOYSA DSXOENKFJKOSNJ 184.2313426805893 79.0543_71.8;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 14 19 840 840_CNP0007465 0.5690873570750509
0.3776617468433129 InChI=1S/C19H25NO8/c1-9(2)5-10-3-4-12-11(6-10)15(13(7-21)20-12)27-18(25)16-14(23)17(24)19(26,8-22)28-16/h3-4,6,9,14,16-17,20-24,26H,5,7-8H2,1-2H3 1672.0;1044.0;1044.0;2549.0;1784.0;1773.0;1785.0;1056.0;1256.0;2144.0;1156.0 2 79.0543:[c][c][c][C][C][C];105.0692:[C]([C])([C])[C][c][c][c][c];121.026:c1([c])[c]c(c([C][O])n1)[O];130.0669:[c]1[c]c([C][C][C])[c][c]c1[n];163.1103:[c]1[c]c([C][C]([C])[C])[c]c([c]1)[c][O];247.097:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C][O])=O;249.1082:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C][O])=O;274.0877:[c]1[c]c(c([C][O])n1)OC([C][C]([C]([C]([C][O])[O])[O])[O])=O;275.0899:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C]([C][O])[O])=O;292.095:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C]O[C]([C][O])[O])=O;293.0999:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C]O[C]([C][O])[O])=O 395.1580167599999 CNP0093753 C19H25NO8 79.0543:[C6H8-H]+;105.0692:[C8H10-H]+;121.026:[C6H5NO2-2H]+;130.0669:[C9H10N-2H]+;163.1103:[C11H12O+2H]+H+;247.097:[C13H12NO4]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C11H13NO7+2H]+H+;275.0899:[C14H14NO5-H]+;292.095:[C14H14NO6]+;293.0999:[C14H14NO6]+H+ UHFFFAOYSA PQWSOXRCLKWMFW 169.38983034886644 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;247.097_142.0;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0093753 0.5664214915051828
0.3592019527202472 InChI=1S/C21H22ClN5O/c22-19-5-6-20(25-24-19)26-10-7-14(8-11-26)21(28)27-12-9-16-15-3-1-2-4-17(15)23-18(16)13-27/h1-6,14,23H,7-13H2 2141.0;1729.0;2141.0;653.0;653.0;1731.0;1158.0;786.0;2651.0;2551.0;796.0;2021.0;2185.0 2 79.0543:[c]([c])[c][c][C][C];84.959:Cl[c]nn[c];105.0692:[c]([c][c][c][c][C][C])[c];130.0669:[c]1[c][c]c2[c]c([C])nc2[c]1;144.0798:[c]1[c][c]c2c([C])c([C])nc2[c]1;154.065:[c]1[c][c]c(c2[C][C][N][C][c]2)[c][c]1;155.0719:[c]1[c][c]c2c([C])c([C][N])nc2[c]1;163.1103:[c]1[c][c]nnc1N2[C][C][C][C][C]2;274.0877:[c]([c][c]Cl)[c]N1[C][C][C]([C][C]1)C(N2[C][C][c][c][C]2)=O;275.0899:[c]([c][c]Cl)[c]N1[C][C][C]([C][C]1)C(N2[C][C][c][c][C]2)=O;279.0936:[c]1[c]c(Cl)nnc1N2[C][C][C]([C][C]2)C(N([C][C])[C])=O;292.095:[c]1[c]c(Cl)nnc1N([C])[C][C][C]C(N2[C][C][c][c][C]2)=O;293.0999:[c]1[c]c(Cl)nnc1N2[C][C][C]([C][C]2)C(N([C])[C][c][n])=O 395.151288004 CNP0408772 C21H22ClN5O 79.0543:[C6H6]+H+;84.959:[C2ClN2-2H]+;105.0692:[C8H8]+H+;130.0669:[C9H7N]+H+;144.0798:[C10H9N]+H+;154.065:[C11H10N-2H]+;155.0719:[C10H9N2-2H]+;163.1103:[C9H11N3+H]+H+;274.0877:[C15H17ClN2O-2H]+;275.0899:[C15H17ClN2O-H]+;279.0936:[C13H17ClN4O-H]+;292.095:[C14H15ClN4O+H]+H+;293.0999:[C13H16ClN5O]+ UHFFFAOYSA NQFKQNXVLSKPRG 161.11019540855992 79.0543_71.8;84.959_82.7;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0408772 0.5482130924261077
0.3588101383369599 InChI=1S/C15H21N7O6/c1-8(16)13(25)21-11(4-2-9(23)6-19-17)14(26)22-12(15(27)28)5-3-10(24)7-20-18/h6-8,11-12H,2-5,16H2,1H3,(H,21,25)(H,22,26)(H,27,28) 808.0;765.0;808.0;961.0;653.0;610.0;710.0;1161.0 2 130.0669:[C]([C])(C(=N[C][C][O])[O])[N];144.0798:[C]([C])(C(=N[C]C(=[N])[O])[O])[N];154.065:[C]([C]C([C]=[N+]=[N-])=O)[C]C(=[N])[O];155.0719:[C]([C]C([C]=[N+]=[N-])=O)[C]C(=[N])[O];275.0899:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=N[C][C][C]C([C]=[N+]=[N-])=O)[O])[N];279.0936:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=O)[O])N=C([C]N=[C][C]([C])[N])[O];292.095:[C]([C]C([C]=[N+]=[N-])=O)[C][C]=N[C]([C][C]C([C]=[N+]=[N-])=O)C(=O)[O];293.0999:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=O)[O])N=C([C]([C])N=[C][C]([C])[N])[O] 395.155331392 CNP0233601 C15H21N7O6 130.0669:[C5H9N2O2]+H+;144.0798:[C5H9N3O2]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;275.0899:[C11H13N6O3-2H]+;279.0936:[C11H14N5O4-H]+;292.095:[C12H12N5O4+H]+H+;293.0999:[C12H16N5O4-H]+ UHFFFAOYSA OWSKEUBOCMEJMI 160.93445780085136 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 8 19 840 840_CNP0233601 0.5323837049688149
0.3241092402777377 InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) 853.0;1684.0;2067.0;2650.0;1784.0;1224.0;1324.0;808.0;908.0;1772.0;1324.0;1224.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c(c([c])O[C])O[C];130.0669:c([c]O[C])([c]O[C])O[C];144.0798:c([c])(c([c]O[C])O[C])O[C];154.065:[c]1[c]c(c(c([c]1)O[C])O[C])[O];155.0719:[c]1[c]c(c(c([c]1)O[C])O[C])[O];218.0947:[c]([c][c]C(c1n[c][c]n1[C])=O)c([c])[N][C]=O;247.097:c1([c]c(c(c([c]1)O[C])O[C])O[C])C([N]c([c])[c])=O;249.1082:c1([c]c(c(c([c]1)O[C])O[C])O[C])C([N]c([c])[c])=O;279.0936:[c]1[c]c([c][c]c1[N]C(c([c])[c][c])=O)C(c2n[c][c]n2[C])=O;292.095:[c]1[c]c([c][c]c1[N]C(c([c])[c][c]O[C])=O)[C]c2n[c][c]n2[C];293.0999:[c]1[c]c([c][c]c1[N]C(c([c])[c][c]O[C])=O)C([c]n([C])[c][c])=O 395.148120772 CNP0010198 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H7O2-2H]+;130.0669:[C6H9O3]+H+;144.0798:[C7H10O3+H]+H+;154.065:[C8H8O3+H]+H+;155.0719:[C8H8O3+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;247.097:[C13H14NO4-H]+;249.1082:[C13H14NO4]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PKNRUVGZMHRLOP 145.37032062165312 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;247.097_142.0;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 12 19 840 840_CNP0010198 0.5336750423631901
0.2962125778742032 InChI=1S/C18H25N3O5S/c1-9(2)6-12(16(19)24)21-17(25)10-7-11(15(23)13(22)8-10)20-18(26)14-4-3-5-27-14/h3-5,7,9,11-13,15,22-23H,6,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25) 1633.0;1633.0;1690.0;1533.0;1201.0;1409.0;796.0;1044.0;1144.0;1244.0 2 84.959:C([c]s)([N])=O;105.0692:[C]([C])([C]([C][N])[O])[O];130.0669:C(=[C])([C][C]([C][O])[O])[C][O];144.0798:[C]([C])[C][C](C(=[N])[O])N=[C][O];154.065:C(=[C])([C])C(=N[C]([C])C(=[N])[O])[O];155.0719:C(=[C])([C])C(=N[C]([C])C(=[N])[O])[O];275.0899:[c]1[c][c]sc1C([N][C][C]=[C]C(=N[C][C][C]([C])[C])[O])=O;279.0936:C1(=[C][C]([C]([C]([C]1)[O])[O])[N]C([c][c])=O)C(=N[C]C(=[N])[O])[O];292.095:[c]([c])[c]C([N][C]1[C]=C([C][C]([C]1[O])[O])C(=N[C]C(=[N])[O])[O])=O;293.0999:[c]([c])[c]C([N][C]1[C]=C([C][C]([C]1[O])[O])C(=N[C]C(=[N])[O])[O])=O 395.1514919 CNP0096545 C18H25N3O5S 84.959:[C2HNOS-2H]+;105.0692:[C4H8NO2+2H]+H+;130.0669:[C6H8O3+H]+H+;144.0798:[C6H10N2O2+H]+H+;154.065:[C7H9N2O2]+H+;155.0719:[C7H9N2O2+H]+H+;275.0899:[C14H17N2O2S-2H]+;279.0936:[C12H14N3O5-H]+;292.095:[C13H15N3O5-H]+;293.0999:[C13H15N3O5]+ UHFFFAOYSA KWOAKZCRBKPMQS 132.85803694100056 84.959_82.7;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0096545 0.5044000133259899
0.2946664706092866 InChI=1S/C23H23ClFN3/c1-15-23(16(2)28(27-15)22-10-7-20(25)8-11-22)18-6-9-21(13-18)26-14-17-4-3-5-19(24)12-17/h3-12,18,21,26H,13-14H2,1-2H3 886.0;1530.0;1369.0;1234.0;1034.0;1225.0;1569.0;1917.0;2181.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]1=[C][C]([C][C]1)[c][c][C];121.026:[c]1[c]c([c][c]c1-n[c])F;130.0669:[c]1[c][c][c][c]c1[C][N][C][C];144.0798:[c]1[c][c][c][c]c1[C][N][C][C]=[C];246.0917:[c]1[c][c]c([c]c1[C][N][C]2[C]=[C][C]([C]2)[c][c][C])Cl;247.097:[c]1[c][c]c([c]c1[C][N][C]2[C]=[C][C]([C]2)[c][c][n])Cl;248.1069:[c]1[c][c]c([c]c1[C][N][C][C]=[C][C][c]c([C])[n])Cl;249.1082:[c]1[c][c]c([c]c1[C][N][C]([C])[C][C][c]c([C])[n])Cl 395.156453636 CNP0013228 C23H23ClFN3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H4FN]+;130.0669:[C9H10N-2H]+;144.0798:[C10H10N]+;246.0917:[C15H16ClN]+H+;247.097:[C14H13ClN2+2H]+H+;248.1069:[C14H14ClN2+2H]+H+;249.1082:[C14H15ClN2+2H]+H+ UHFFFAOYSA LVIOUUDQPULVTK 132.16457288356185 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0 9 19 840 840_CNP0013228 0.5036685918319371
1.0 InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16) 1056.0;696.0;1061.0;796.0;1113.0;696.0;696.0;1061.0;696.0;908.0;808.0;348.0;1061.0;448.0;1056.0;961.0;696.0;796.0;713.0 2 68.0494:[C]([C])[C][C]=[N];86.06:[C]([C])[C]C(=[N])[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]([C])[C]C(=[N])[O];98.0479:[C]([C][C]=[N])C(=[N])[O];114.0555:[C]([C][C]=O)[C]C(=[N])[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C](C([C])=O)[N];153.0663:[C]([C])([C])[C]1C([C][C]C(=N1)[O])=O;154.0659:[C]1([C]C([C]N=C1[O])=O)[C][C]=[N];166.1192:[C]([C])[C]([C])[C]1C([C][C]([C])[C]=N1)=O;170.0685:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];181.0766:[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O;181.0991:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;181.134:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];182.0844:[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O;199.1444:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];200.149:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];210.1142:[C]([C])[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O 226.131742436 CNP0384228 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H4N2O+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H11NO2]+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H14NO+H]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H12NO3-H]+;181.0991:[C10H16NO2-H]+;181.134:[C10H16N2O]+H+;182.0844:[C9H12NO3]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+;210.1142:[C11H17NO3-H]+ UHFFFAOYSA PAAZAXUMIQKCEE 601.9089588940153 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4;210.1142_62.7 19 29 337 337_CNP0384228 0.4828794866600757
0.9496432321293472 InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1113.0;653.0;1061.0;753.0;1306.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1549.0;1466.0;753.0;1113.0;1366.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1([C][C][N][C]1)[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]1([C][C][N][C]1)[O];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.151:[C]([C])[C]([C])[C]N=C([C]([C])[N][C])[O];181.0766:[C]([C])[C]C(N1[C][C]([C][C]1[C][O])[O])=O;181.0991:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];182.0844:[C]([C])[C]C(N1[C][C]([C][C]1[C][O])[O])=O;199.1444:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];200.149:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O] 226.131742436 CNP0262476 C11H18N2O3 68.0494:[C4H4N+H]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA WXCHCACKITVXBI 571.5987691717231 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 19 29 337 337_CNP0262476 1.0
0.9278534522519007 InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3 753.0;1001.0;1075.0;1001.0;915.0;1118.0;1406.0;670.0;1496.0;770.0;753.0;348.0;670.0;875.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]([C])([C])[C][N][O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]([C])([C])[C][N][O];114.0555:[C]([C][C])[C]C([N][O])=O;114.0916:[C]([C])[C]([C])[C][N][C]=O;128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.1391:[C]([C])[C]([C])[C][C]N1[C][C][C][C]1;154.0659:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;181.0991:[C]1[C][C]N2[C]1C([N][C]([C][C])C2=O)=O;181.134:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];182.0844:[C]([C])[C]([C])[C]([C]=O)N(C([C][C])=O)[O];199.1444:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];200.149:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O] 226.131742436 CNP0161635 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H8NO]+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H8NO]+H+;114.0555:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;153.1391:[C10H17N+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA XHPIZUVXDKQZCG 558.4833054511596 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0161635 0.4503634324193954
0.913253726324326 InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1466.0;808.0;1013.0;1366.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.0659:[C]1[C][C]N2C([C]N=[C]C12[O])=O;166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.0766:[C]1[C][C]N(C([C][C][C])=O)C1([C][O])[O];181.0991:[C]1[C][C]N2C([C]([C][C])N=[C]C12[O])=O;181.134:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];182.0844:[C]1[C][C]N(C([C][C][C])=O)C1([C][O])[O];199.1444:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];200.149:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O] 226.131742436 CNP0353035 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA JQIOBJUVYWKCSU 549.695599617955 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0353035 0.9677287062002169
0.911225379479459 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) 1101.0;1201.0;1101.0;1101.0;1101.0;1113.0;1101.0;1786.0;1058.0;1013.0;796.0;1326.0;1466.0;808.0;970.0;1366.0;610.0;710.0 2 86.06:[C]([C])[C]C(=[N])[O];87.0635:[C]([C])[C]C(=[N])[O];114.0555:[C]([C])[C]C(=N[C]=O)[O];114.0916:[C]([C])[C]([C][C])C(=[N])[O];128.1073:[C]([C])[C]([C]([C])[C])C(=[N])[O];136.112:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];153.0663:[C]([C])[C]([C]([C])[C])C(=N[C]=O)[O];153.1391:[C]([C])[C][C]([C])C([C][C])([C])[C][O];154.0659:[C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];166.1192:[C]([C])[C][C]([C])[C]([C][C])[C]=N[C]=O;170.0685:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];172.1544:[C]([C])[C][C]([C])C([C][C])([C][O])[C][O];181.0766:[C]([C])C([C]([C])[C])([C][O])C(=N[C]=O)[O];181.0991:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O;181.134:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];182.0844:[C]([C])C([C]([C])[C])([C][O])C(=N[C]=O)[O];199.1444:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];200.149:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O] 226.131742436 CNP0254987 C11H18N2O3 86.06:[C4H6NO+H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;128.1073:[C7H12NO+H]+H+;136.112:[C9H15N-H]+;153.0663:[C8H12NO2-H]+;153.1391:[C10H14O+2H]+H+;154.0659:[C7H11N2O2-H]+;166.1192:[C10H15NO]+H+;170.0685:[C7H8N2O3+H]+H+;172.1544:[C10H18O2+H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA WEXRUCMBJFQVBZ 548.4747194802852 86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;136.112_313.6;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;170.0685_383.3;172.1544_46.5;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0254987 0.4351651175235639
0.9038206874713984 InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14) 1048.0;405.0;1161.0;1201.0;448.0;348.0;1058.0;808.0;908.0;1013.0;348.0;1596.0;405.0;1013.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N]C1=O;86.0966:[C]([C])([C])[C][C][N];87.0635:[C][C][C][N][C]=O;114.0555:[C]1[C][C]N(C1=O)[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]N(C1=O)C([C]N=[C])=O;154.0659:[C]1[C][C]N(C1=O)C([C]N=[C])=O;166.1192:[C]([C])[N]C([C]([C][C]([C])[C])N=[C])=O;170.0685:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;171.151:[C]([C])[N][C][C]([C][C]([C])[C])N=[C][O];181.0991:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;181.134:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;199.1444:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;200.149:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O 226.131742436 CNP0433614 C11H18N2O3 68.0494:[C4H6N]+;86.06:[C4H6NO+H]+H+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C9H14N2O]+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0991:[C10H16NO2-H]+;181.134:[C10H16N2O]+H+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA RJUBCHXDUMKQQH 544.0177690227825 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0991_47.6;181.134_46.5;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0433614 0.5476647621524039
0.8820202124063903 InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1013.0;1013.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.0659:[C]1[C][C]N2C([C]N=[C]C12[O])=O;166.1192:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1;170.0685:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.0991:[C]([C])([C])[C][C]1C([N]C([C])([C]=N1)[O])=O;181.134:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];182.0844:[C]([C])([C])[C][C]([C]=O)N=C([C]([C])[O])[O];199.1444:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];200.149:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O] 226.131742436 CNP0130982 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H12N2O2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA YSKHAOVIZXUPFR 530.8958677730086 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0130982 0.9607865209125788
0.8812651189817057 InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1449.0;808.0;908.0;1013.0;348.0;753.0;1013.0;1814.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]1[O])[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]N=C([C])[O];153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;170.0685:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];181.0991:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;182.0844:[C]([C])([C])[C][C]C(N([C][C][O])[C][O])=O;199.1444:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];200.149:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O] 226.131742436 CNP0292997 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA HPHCHBVVCGFPNC 530.441370275889 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0292997 0.974209272837363
0.8696133693209209 InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16) 1453.0;610.0;710.0;1018.0;653.0;653.0;1101.0;1070.0;1015.0;1278.0;753.0;1861.0;1466.0;808.0;970.0;1366.0;610.0;710.0 2 68.0494:[C]([C])([C])[N][C];86.06:[C]([C])([C])[N][C]=O;87.0635:[C]([C])([C])[N][C]=O;98.0479:[C]([C])([C])[N]C([N])=O;114.0555:[C]([C])([C])N([C]=O)[C]=O;114.0916:[C]([C])[C]([C][C])C(=[N])[O];128.1073:[C]([C])[C]C([N][C]([C])[C])=O;153.0663:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;154.0659:[C]([C])C([C][C])(C(=[N])[O])C([N])=O;166.1192:[C]([C])C([C][C])([C])C([N][C]([C])[C])=O;170.0685:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];171.151:[C]([C])C([C][C])([C][O])[C][N][C]([C])[C];181.0766:[C]([C])[C]([C][O])C(N([C]([C])[C])[C]=O)=O;181.0991:[C]([C])[C]1[C]=NC(N([C]([C])[C])C1=O)=O;181.134:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;182.0844:[C]([C])[C]([C][O])C(N([C]([C])[C])[C]=O)=O;199.1444:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;200.149:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O 226.131742436 CNP0089413 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H7NO]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H7N2O-H]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H9NO2+H]+H+;154.0659:[C7H11N2O2-H]+;166.1192:[C10H15NO]+H+;170.0685:[C7H8N2O3+H]+H+;171.151:[C10H18NO+2H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA AKBNYULNQSFESQ 523.4280777682724 68.0494_66.2;86.06_975.8;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0089413 0.4892978936664674
0.8637316547912236 InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1113.0;653.0;1061.0;753.0;1306.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1549.0;753.0;1113.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1([C][C][N][C]1)[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1([C][C][N][C]1)[O];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]([C])([C])[C][C]C(N1[C][C][C][C]1)=O;170.0685:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.151:[C]([C])([C])[C][C]N=C([C]([C])[N][C])[O];181.0991:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];199.1444:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.149:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O] 226.131742436 CNP0237425 C11H18N2O3 68.0494:[C4H4N+H]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA YEHIUWVXPQQDMC 519.8878210991904 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0991_47.6;181.134_46.5;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0237425 0.9809046753496379
0.8525517911256016 InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3 1013.0;653.0;753.0;610.0;610.0;1596.0;670.0;770.0;753.0;348.0;958.0;875.0;1773.0;653.0;753.0 2 68.0494:[C]([C])([C])[c][n];86.06:C([C])([C])([c][n])[O];87.0635:C([C])([C])([c][n])[O];114.0555:c(c(C([C])([C])[O])[n])=O;114.0916:[C]([C])([C])[C]c([c])n[O];128.1073:[C]([C])([C])[C]c([c])n([c])[O];153.0663:[c]1[c]nc(c(n1)=O)C([C])([C])[O];154.0659:[c]1[c]nc(c(n1)=O)C([C])([C])[O];166.1192:[C]([C])([C])[C][c][c]n[c]C([C])([C])[O];170.0685:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];181.0991:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];181.134:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];182.0844:[C]([C])[C][c]n(c([c]C([C])([C])[O])=O)[O];199.1444:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];200.149:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O] 226.131742436 CNP0332178 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H11NO+2H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C10H14NO2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA BNARQUJNUSGNLD 513.1585609996389 68.0494_66.2;86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 15 29 337 337_CNP0332178 0.4097835576561155
0.809298898856862 InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2 1406.0;1306.0;1475.0;1406.0;653.0;653.0;610.0;796.0;1373.0;696.0;1416.0;1518.0;796.0;765.0;1463.0;665.0;765.0 2 68.0494:[C][C][N][C][C];86.06:[C]([C][C][N])O[C];86.0966:[C]([C])[N][C]([C])[C];87.0635:[C]([C][C][N])O[C];114.0555:[C]1([C])[C]OC(N1[C])=O;114.0916:[C]1[C][C]([C][C]O1)[N][C];128.1073:[C][C][N][C]1[C][C]O[C][C]1;153.0663:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];153.1391:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];154.0659:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];166.1192:[C]1[C]N([C][C]([C])N1[C]=O)[C]([C])[C];171.151:[C]1[C][C]([C][C]O1)[N][C][C]([C])[N][C];181.0991:[C]1[C]N([C][C]2[C]OC(N12)=O)[C]([C])[C];181.134:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;182.0844:[C]1[C][C]([C][C]O1)[N][C][C][C]O[C]=O;199.1444:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2;200.149:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2 226.131742436 CNP0044804 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H7NO]+H+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H13NO]+H+;153.0663:[C7H10N2O2-H]+;153.1391:[C9H16N2]+H+;154.0659:[C7H10N2O2]+;166.1192:[C9H14N2O]+;171.151:[C9H16N2O+2H]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H18N2O-H]+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA NLBCTGAIVYJFMW 487.1242576450068 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;171.151_63.9;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0044804 0.41139042334106757
0.8053036171967414 InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3 1244.0;653.0;1144.0;753.0;448.0;348.0;348.0;2045.0;653.0;753.0;1056.0;1013.0;1768.0;796.0;1168.0;1668.0;2044.0;2144.0 2 68.0494:[C]([C])[C][N][C];86.06:C1([C])([C]O[C]1)[N];86.0966:[C]([C])[C][N][C][C];87.0635:C1([C])([C]O[C]1)[N];114.0555:c1([c]c([C][O])on1)[C];114.0916:[C]([C])[C][N][C]1[C]O[C]1;128.1073:[C]([C])[C][N]C1([C])[C]O[C]1;136.112:[C]([C])[C][N]C([C][c][c])([C])[C];153.0663:c1([c][c]on1)[C]C2([C]O[C]2)[N];154.0659:c1([c][c]on1)[C]C2([C]O[C]2)[N];166.1192:[C]([C])[C][N][C]([C]c1[c][c]on1)[C];170.0685:c1([c]c([C][O])on1)[C][C]([C][O])[N];181.0766:[c]([c]c([C][O])o)[C]C1([C]O[C]1)[N][C];181.0991:[C]([C])[C][N][C][C]c1[c]c([C][O])on1;181.134:[C]([C])[C][N]C([C]c1[c][c]on1)([C])[C];182.0844:[c]([c]c([C][O])o)[C]C1([C]O[C]1)[N][C];199.1444:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];200.149:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C] 226.131742436 CNP0244564 C11H18N2O3 68.0494:[C4H8N-2H]+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H14NO]+;136.112:[C9H15N-H]+;153.0663:[C7H8N2O2]+H+;154.0659:[C7H8N2O2+H]+H+;166.1192:[C9H13N2O]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H17N2O2+H]+H+;200.149:[C10H17N2O2+2H]+H+ UHFFFAOYSA NJAMZQSZICDPIJ 484.71946182047526 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;136.112_313.6;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0244564 0.4024949871647705
0.8031004922973544 InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3 1001.0;1239.0;1339.0;710.0;1761.0;670.0;770.0;753.0;348.0;958.0;875.0;1773.0;653.0;753.0 2 68.0494:[C]([C])[C][c][n];86.06:C([C])([C])([c][n])[O];87.0635:C([C])([C])([c][n])[O];114.0555:c([c])(C([C])([C])[O])n[O];114.0916:[C]([C])([C])[C][c][c]n[O];153.0663:c1([c]n[c]c(n1)=O)C([C])([C])[O];154.0659:c1([c]n[c]c(n1)=O)C([C])([C])[O];166.1192:[C]([C])([C])[C][c]n[c][c]C([C])([C])[O];170.0685:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];181.0991:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];181.134:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];182.0844:[C]([C])[C][c]c(n([c]C([C])([C])[O])[O])=O;199.1444:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];200.149:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O] 226.131742436 CNP0224945 C11H18N2O3 68.0494:[C4H6N]+;86.06:[C4H6NO+H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H9NO2-H]+;114.0916:[C6H10NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C10H14NO2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA LLLBVGMYOBFXHJ 483.3933812059717 68.0494_66.2;86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 14 29 337 337_CNP0224945 0.3988961720192951
0.780359837158011 InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14) 753.0;1058.0;1409.0;1306.0;1044.0;1256.0;348.0;348.0;1013.0;1001.0;1013.0;1113.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]([C])[C]C(=[N])[O];87.0635:[C]([C][C]([C])[O])[N];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]([C][C]([C])[O])N=[C][O];114.0916:[C]([C]C([C])([C])[O])N=[C];153.0663:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.0659:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];166.1192:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;170.0685:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;181.0991:[C]1([C]C([C])([C])[O])C([N][C]([C])[C]=N1)=O;181.134:[C]1[C][C][N][C]1[C]=N[C][C]C([C])([C])[O];182.0844:[C]([C]C([C])([C])[O])([C]=O)N=C([C][C])[O];199.1444:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];200.149:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O] 226.131742436 CNP0383990 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H6NO+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;153.0663:[C7H9N2O2]+;154.0659:[C7H9N2O2]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H12N2O2]+H+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA CDZHWGQKWPGOPO 469.70557714648174 68.0494_66.2;86.06_975.8;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 15 29 337 337_CNP0383990 0.9814969916914339
0.7583347305335171 InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3 1244.0;653.0;1156.0;753.0;448.0;348.0;1325.0;753.0;1660.0;1056.0;405.0;348.0;1168.0;305.0;2044.0;2144.0 2 68.0494:[C]([C])N([C])[C];86.06:[C]1([C]O[C]1)[N][C];86.0966:[C]([C])([C])N([C])[C];87.0635:[C]1([C]O[C]1)[N][C];114.0555:[C]([C]c1[c][c]no1)[O];114.0916:C1([C])([C]O[C]1)N([C])[C];128.1073:[c][C]C1([C]O[C]1)N([C])[C];153.0663:c1([c]c([C])on1)[C][C]2[C]O[C]2;154.0659:c([c])([C]C1([C]O[C]1)[N][C])no;166.1192:c1([c]c([C])on1)[C][C]([C])N([C])[C];181.0766:[C]([C]c1[c]c([C][C]2[C]O[C]2)no1)[O];181.0991:c1([c][c]on1)[C]C2([C]O[C]2)N([C])[C];181.134:c1([c]c([C])on1)[C]C([C])([C])N([C])[C];182.0844:[C]([C]c1[c]c([C][C]2[C]O[C]2)no1)[O];199.1444:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];200.149:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O] 226.131742436 CNP0240530 C11H18N2O3 68.0494:[C4H8N-2H]+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H9NO2+H]+H+;154.0659:[C7H10N2O2]+;166.1192:[C9H13N2O]+H+;181.0766:[C9H12NO3-H]+;181.0991:[C9H13N2O2]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H12NO3]+;199.1444:[C10H17N2O2+H]+H+;200.149:[C10H17N2O2+2H]+H+ UHFFFAOYSA FVZIPXUOGKWOJQ 456.4484681486029 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0240530 0.39023774698362473
0.3476125086585459 InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 917.0;1977.0;958.0;2284.0;958.0;958.0;1265.0;405.0;2037.0 2 68.0494:[C]1[C][C]n[c]1;91.0536:[c][c]c([c])-[c][c][c];114.0555:[c]1[c]c([c][c][c]1)-[c][c][c];154.0659:[C]1[C][C]n2c1[c][c]c(-c([c])[c])[c]2;170.0685:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];181.0766:[c]1[c]c([c][c][c]1)-c2[c][c]c([C])nc2=[N];181.0991:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;182.0844:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;210.1142:[C]1[C][C]n2c1[c][c]c(-c3[c][c][c][c][c]3)c2=[N] 226.13387393209 CNP0429688 C14H16N3+ 68.0494:[C4H6N]+;91.0536:[C7H5+H]+H+;114.0555:[C9H5]+H+;154.0659:[C11H10N-2H]+;170.0685:[C10H9N3-H]+;181.0766:[C12H8N2]+H+;181.0991:[C13H11N]+;182.0844:[C13H11N]+H+;210.1142:[C14H12N2+H]+H+ UHFFFAOYSA HVANCQJADSEXKD 209.23108318520227 68.0494_66.2;91.0536_67.4;114.0555_569.2;154.0659_84.8;170.0685_383.3;181.0766_51.1;181.0991_47.6;182.0844_209.1;210.1142_62.7 9 29 337 337_CNP0429688 0.29704716049221763
1.0 InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30) 653.0;1061.0;753.0;696.0;696.0;1101.0;1349.0;958.0;1201.0;1113.0;1804.0;653.0;753.0;1614.0;610.0;710.0;1814.0 2 86.0601:[C]1([C][C][N][C]1)[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]1([C][C][N][C]1)[O];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];154.1236:[C]([C])([C])[C][C]C(N([C])[C][C])=O;170.068:[C]1([C][C](C(=[N])[O])N([C]1)C([C])=O)[O];181.0971:[C]([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];181.1343:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];183.1501:[C]([C])([C])[C][C]([C]N1[C][C]([C][C]1)[O])[N];199.1442:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1476:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1134:[C]([C])([C])[C][C](C(N([C])[C]([C])C(=[N])[O])=O)[N];227.1394:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;228.1425:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;229.1449:[C]([C])([C])[C][C](C(N([C][C][O])[C]C(=[N])[O])=O)[N] 452.263484872 CNP0416892 C22H36N4O6 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;143.0815:[C6H9N2O2+H]+H+;154.1236:[C9H15NO]+H+;170.068:[C7H9N2O3]+H+;181.0971:[C9H15N2O2-2H]+;181.1343:[C10H15N2O+H]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C10H18N2O2]+H+;200.1476:[C10H18N2O2+H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C11H18N2O3]+H+;228.1425:[C11H18N2O3+H]+H+;229.1449:[C10H16N3O3+2H]+H+ UHFFFAOYSA GFPWUVSZMLDPAF 95.42007761808576 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 17 20 339 339_CNP0416892 1.0
0.9541056942460716 InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29) 613.0;708.0;696.0;1213.0;808.0;1001.0;1070.0;305.0;1013.0;1013.0;865.0;710.0;610.0;610.0 2 86.0601:[C]([C])([C])C([N])=O;86.0964:[C]([C])[C]N([C])[C];87.0631:[C]([C][O])N([C])[C];114.0555:[C]([C])([C]([C][O])[N][C])[O];114.0916:[C]([C])[C]([C][O])N([C])[C];143.0815:[C]1([C])[C][C]([C][C](O1)O[C])[O];170.068:[C]1[C][C]([C]([C])O[C]1nc([n])[O])[O];181.0971:[c]1[c]c(=NC([C]([C])[C])=O)nc(n1)[O];199.1442:[C][C][C]([C][C])O[C]1[C][C]([C][C]([C])O1)[O];200.1476:[C][C][C]([C][C])O[C]1[C][C]([C][C]([C])O1)[O];210.1134:[C]1[C][C][C]([C])O[C]1n2[c][c]c(=[N])nc2[O];227.1394:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];228.1425:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];229.1449:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O] 452.263484872 CNP0432827 C22H36N4O6 86.0601:[C4H7NO]+H+;86.0964:[C5H11N]+H+;87.0631:[C4H9NO]+;114.0555:[C5H10NO2-2H]+;114.0916:[C6H13NO-H]+;143.0815:[C7H11O3]+;170.068:[C7H11N2O3-H]+;181.0971:[C8H10N3O2]+H+;199.1442:[C11H19O3]+;200.1476:[C11H19O3]+H+;210.1134:[C10H13N3O2+2H]+H+;227.1394:[C12H20O4-H]+;228.1425:[C12H20O4]+;229.1449:[C12H20O4]+H+ UHFFFAOYSA PPTPVGBUGCLOOV 91.04083940081776 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;170.068_4.5;181.0971_7.3;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0432827 0.6049287125134628
0.9432137071869466 InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31) 696.0;796.0;653.0;896.0;896.0;808.0;1309.0;753.0;1521.0;810.0;918.0;610.0;710.0 2 86.0601:[C][C][C]N=[C][O];87.0631:[C][C][C]N=[C][O];114.0555:[C]([C][C]=[C]C(=[N])[O])[O];114.0916:[C]([C])N=C([C]=[C][C])[O];143.0815:[C]1([C])C(=N[C]([C])C(=N1)[O])[O];154.1236:[C][C][C]N=C([C]=C([C])[C][C])[O];170.068:[C]([C][C]N=[C][O])[C]([C][O])N=[C][O];181.0971:[C]([C])[C]1C(=N[C]([C][C][C])C(=N1)[O])[O];181.1343:[C]([C][C]N=C([C]=C([C])[C][C])[O])[C][N];199.1442:[C]([C][C])[C]1C(=N[C]([C][C][C])C(=N1)[O])[O];210.1134:[C]([C][C])[C]1C(=N[C]([C][C][C][N])C(=N1)[O])[O];227.1394:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O];228.1425:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O] 452.263484872 CNP0306634 C22H36N4O6 86.0601:[C4H7NO]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H9NO+2H]+H+;143.0815:[C6H8N2O2+2H]+H+;154.1236:[C9H14NO+H]+H+;170.068:[C7H10N2O3]+;181.0971:[C9H14N2O2-H]+;181.1343:[C10H14N2O+2H]+H+;199.1442:[C10H16N2O2+2H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C11H18N2O3]+H+;228.1425:[C11H18N2O3+H]+H+ UHFFFAOYSA CNQCBOHTKBVCFM 90.00152515022086 86.0601_106.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2 13 20 339 339_CNP0306634 0.6211248779133787
0.8475094088998252 InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32) 696.0;1509.0;796.0;1001.0;1101.0;1309.0;1409.0;1056.0;1001.0;1001.0;796.0;1044.0;1244.0;1201.0;696.0;1144.0;796.0;696.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C][C])[N];87.0631:[C]([C])C(=N[C])[O];114.0555:[C]([C])([C][C][O])C(=[N])[O];114.0916:[C][C][C][C]([C])C(=[N])[O];124.1118:[C]1[C][C]([C]([C])[C][C]1[C])[N];136.1124:[C]1[C][C]([C]([C])[C]C1([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]=N[C][C][C];153.1389:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];154.1236:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];181.0971:[c]1[c][c]oc1[C]N=C([C]([C])[C][C])[O];181.1343:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)N=[C][O];183.1501:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)N=[C][O];199.1442:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C])[O];210.1134:[c]1[c][c]oc1[C]N=C([C]([C])[C]([C])[C][O])[O];227.1394:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C([C])([C])[C][C]2)[O];228.1425:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O];229.1449:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O] 452.267507632 CNP0053025 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H8NO2]+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C10H9N]+;153.1389:[C10H17O]+;154.1236:[C10H17O]+H+;181.0971:[C10H13NO2+H]+H+;181.1343:[C11H18NO]+H+;183.1501:[C11H18NO+2H]+H+;199.1442:[C11H18NO2+2H]+H+;210.1134:[C11H15NO3]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H19NO-H]+;229.1449:[C15H19NO]+ UHFFFAOYSA PSPCYOAUXCCQOO 80.8694135792793 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 18 20 339 339_CNP0053025 0.5931707225332988
0.8470550419732492 InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27) 305.0;305.0;1323.0;1224.0;2077.0;1158.0;305.0;1529.0;1729.0;653.0;653.0;1553.0;1058.0;958.0;958.0 2 86.0601:[C]([C])([C])N=[C][O];87.0631:[C]([C])([C])N=[C][O];114.0555:[C]([C])([C])[C]N([C][O])[O];143.0815:c([c])(c([c]O[C])O[C])O[C];154.1236:c([c])([c][c]O[C])[C][N][C]([C])[C];170.068:[C]([C])([C])N([C]N(C(=[N])[O])[O])[C]=O;181.0971:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C];181.1343:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;183.1501:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;199.1442:[C]([C])([C])N1[C](C([C])([C])N([C])C1=O)[N][O];200.1476:[C]([C])([C])N1[C](C([C])([C])N([C])C1=O)[N][O];210.1134:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][N][C];227.1394:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];228.1425:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];229.1449:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O] 452.263484872 CNP0180282 C22H36N4O6 86.0601:[C4H8NO]+;87.0631:[C4H8NO]+H+;114.0555:[C5H9NO2-H]+;143.0815:[C7H10O3]+H+;154.1236:[C9H13NO+2H]+H+;170.068:[C6H10N3O3-2H]+;181.0971:[C10H13O3]+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;199.1442:[C9H17N3O2]+;200.1476:[C9H17N3O2]+H+;210.1134:[C11H13NO3+2H]+H+;227.1394:[C10H18N3O3-H]+;228.1425:[C10H18N3O3]+;229.1449:[C10H18N3O3]+H+ UHFFFAOYSA IIPBBDRKHLNOTE 80.82605785187833 86.0601_106.6;87.0631_6.6;114.0555_23.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 15 20 339 339_CNP0180282 0.5741309052236144
0.8360010098760892 InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33) 696.0;1058.0;796.0;1058.0;2077.0;1977.0;1058.0;348.0;958.0;1058.0;1158.0;958.0;970.0;970.0;753.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];87.0631:[C]([C])C(=N[C])[O];114.0916:[C]([C][C][C])C(=N[C])[O];124.1118:[c]([c][c][C])[c][C][N][C][C];136.1124:[c]([c][c][C])c([c])[C][N][C][C];143.0815:[C]([C][C][C]N=[C][O])C(=[N])[O];181.0971:[c]1[c]c([c][c]c1F)[C]N=C([C][C])[O];181.1343:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];183.1501:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];199.1442:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];210.1134:[C]([C][C]1[C]N=C([C][C]([C])N1[C])[O])C(=[N])[O];227.1394:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];228.1425:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];229.1449:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C][C]2C(=N[C])[O] 452.258754516 CNP0352823 C26H33FN4O2 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H11N+2H]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C6H9N2O2+H]+H+;181.0971:[C10H11FNO]+H+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+;199.1442:[C9H14N3O2+2H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C14H17N3]+;228.1425:[C14H17N3]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA UPDIQJDTZDXHOA 79.7712812511745 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 15 20 339 339_CNP0352823 0.6298608124414393
0.7751729354853458 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 808.0;1449.0;708.0;708.0;1001.0;1244.0;1044.0;1201.0;1772.0 2 86.0964:[C]([C])[C][C][N][C];124.1118:[C]([C])[C]1[C][N][C][C][C]1[C];136.1124:[C]([C])[C]1[C]N([C])[C][C][C]1[C];153.1389:[C]([C])[C]1[C]N([C][C])[C][C][C]1[C];181.0971:c1([C])[c]c(c([c]c1[C]([C])[N])O[C])[O];200.1476:[C]([C])[C]1[C]N2[C][C]c([c])c([c])[C]2[C][C]1[C];227.1394:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];228.1425:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];229.1449:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O] 452.267507632 CNP0247847 C27H36N2O4 86.0964:[C5H10N+H]+H+;124.1118:[C8H14N]+;136.1124:[C9H16N-2H]+;153.1389:[C10H18N]+H+;181.0971:[C10H12NO2+2H]+H+;200.1476:[C14H20N-2H]+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C15H18NO]+H+ UHFFFAOYSA QBNRQKFLWJOWBD 73.96706167145108 86.0964_18.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.0971_7.3;200.1476_5.3;227.1394_999.0;228.1425_113.2;229.1449_6.5 9 20 339 339_CNP0247847 0.575105249439087
0.7456824488984638 InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1 2036.0;1058.0;1731.0;653.0;710.0;1015.0;1673.0;958.0;2120.0;710.0;1015.0;968.0;968.0 2 86.0601:[C]([C])[N]c([n+])[n];86.0964:[C][C]N([C][C])[C];114.0916:[C]1[C][N][C][C]N1[c][n+];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];154.1236:[C]1[C]N([C][C]N1c([n+][c])[n])[C];170.068:[C]1[C][C][C][C]([C]N=C([N])[S])[N]1;181.1343:[C]1[C]N([C][C]N1c([n+][c])n[c])[C][C];210.1134:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C];227.1394:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C][N];228.1425:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C];229.1449:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C] 452.2590915080901 CNP0045098 C24H34N7S+ 86.0601:[C3H5N3+2H]+H+;86.0964:[C5H10N+H]+H+;114.0916:[C5H9N3+2H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;154.1236:[C7H12N4+H]+H+;170.068:[C7H12N3S]+;181.1343:[C9H14N4+2H]+H+;210.1134:[C10H17N3S-H]+;227.1394:[C10H17N4S+H]+H+;228.1425:[C14H18N3]+;229.1449:[C14H18N3]+H+ UHFFFAOYSA XEKISICUZGMENQ 71.15307715233568 86.0601_106.6;86.0964_18.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;153.1389_14.7;154.1236_2.7;170.068_4.5;181.1343_5.1;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 13 20 339 339_CNP0045098 0.5473597355526397
0.7439677387344726 InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31) 696.0;1144.0;1509.0;1044.0;796.0;1044.0;1672.0;1144.0;1044.0;1044.0;1101.0;1244.0 2 86.0601:[C][C]C(=N[C])[O];86.0964:[C]([C][C]([C])[C])[N];87.0631:[C][C]C(=N[C])[O];114.0555:[c]([C]N=C([C])[O])o[c];114.0916:[C]([C][C]([C])[C])N=[C][O];153.1389:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];154.1236:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];181.0971:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1)[O];199.1442:[C]([C]C(=N[C])[O])[C]1[C][C]C([C])([C][C]1)[O];227.1394:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];228.1425:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];229.1449:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O] 452.267507632 CNP0069901 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;153.1389:[C10H17O]+;154.1236:[C10H17O]+H+;181.0971:[C10H16NO2-H]+;199.1442:[C11H18NO2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C15H18NO]+H+ UHFFFAOYSA HZSYMCOGQGBCIL 70.98945937539513 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;199.1442_42.0;227.1394_999.0;228.1425_113.2;229.1449_6.5 12 20 339 339_CNP0069901 0.5573763032232237
0.7253623952619974 InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3 1058.0;1404.0;2034.0;1934.0;1101.0;696.0;796.0;1001.0;1156.0;1504.0;1201.0;1101.0;1201.0;796.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[c]([c])c([c])N([C][C])[C][C];136.1124:[c]([c])c([c][c])N([C][C])[C][C];143.0815:[C]1([C])[C]([C]([C])OC1=O)[C][O];153.1389:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];154.1236:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];181.0971:[C]1[C]N([C][C][N]1)[C][C]2[C][C]OC2=O;181.1343:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1)[O])[O];183.1501:[C]([C])=C([C][C][O])C([C])([C]([C])[C])[C][O];210.1134:[C]([C])=C1[C][C]2[C]([C]([C])C(=O)O2)[C]([C]1[C])[O];227.1394:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];228.1425:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];229.1449:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][C])C([C])=O 452.267507632 CNP0377313 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H11N+2H]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C7H9O3+H]+H+;153.1389:[C10H16O]+H+;154.1236:[C10H16O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H15O2+H]+H+;183.1501:[C11H17O2+H]+H+;210.1134:[C12H15O3+2H]+H+;227.1394:[C11H17N2O3+H]+H+;228.1425:[C11H17N2O3+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA KSGJBVQUBIUZTG 69.2141360571404 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0377313 0.5466247160313289
0.669984034294828 InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34) 1592.0;1922.0;1101.0;1044.0;653.0;1244.0;1506.0;1549.0;1406.0;1506.0;1308.0;1614.0;1714.0;1101.0 2 86.0964:[C]([C])N([C])[C][C];114.0555:[c]1[c][c]c(c([C])[c])[c][c]1;124.1118:[C]([C])=C1[C][N][C][C][C]1[C];136.1124:[C]([C])=C1[C]N([C][C])[C][C][C]1;143.0815:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.1389:[C]([C])=C1[C]N([C][C])[C][C][C]1[C];181.0971:[c]1[c][c]c2c([C][C])c([C][C][C])nc2[c]1;181.1343:[C]([C])=[C][C]N1[C][C][C]([C]1[C])C(=[N])[O];199.1442:[c]1[c][c]c2c([C][C])c([C][C][C][C])nc2[c]1;200.1476:[c]1[c][c]c2c([C][C])c([C][C][C][C])nc2[c]1;210.1134:[c]1[c][c]c2c3[C][C][N][C]([C][C][C])c3nc2[c]1;227.1394:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];228.1425:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];229.1449:[c]1[c][c]c2c([c]1)N=C(C32[C][C][N][C]3[C][C][C])[O] 452.257611644 CNP0078922 C29H32N4O 86.0964:[C5H9N+2H]+H+;114.0555:[C9H6]+;124.1118:[C8H12N+H]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;153.1389:[C10H16N+2H]+H+;181.0971:[C13H13N-2H]+;181.1343:[C10H14N2O+2H]+H+;199.1442:[C14H15N+H]+H+;200.1476:[C14H15N+2H]+H+;210.1134:[C14H14N2]+;227.1394:[C15H16NO]+H+;228.1425:[C15H16NO+H]+H+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA LZNUCWPZLBKGBS 63.92992855529072 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0078922 0.5299127587312822
0.6510024467318053 InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34) 1101.0;653.0;1058.0;1922.0;2141.0;2141.0;1013.0;1920.0;1920.0;2020.0;958.0;1058.0;2120.0;1938.0;1838.0;1244.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]([C])(C(=[N])[O])[N];114.0555:[c]1[c][c][c]c(c([C])[c])[c]1;124.1118:[c]([c])[c][C]([C][C]([C])[C])[N];136.1124:[c]([c][c])[c][C]([C][C]([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]N=[C][C][C];181.0971:[c]([c])[c][C]n1[c]c([C])c2[c][c][c][c]c21;181.1343:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];183.1501:[C]([C])([C])[C][C][N][C]([C])C(=N[C][c])[O];199.1442:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];200.1476:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];210.1134:[c]1[c][c]c2c(c([C])[c]n2[C]c([c])[c]n[c])[c]1;227.1394:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1425:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;229.1449:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])[N][C][C][C][C])[O] 452.257611644 CNP0014090 C29H32N4O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H5N2O+H]+H+;114.0555:[C9H6]+;124.1118:[C8H13N]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;181.0971:[C13H10N]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C14H16N]+H+;200.1476:[C14H16N+H]+H+;210.1134:[C14H11N2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C14H19N2O-2H]+ UHFFFAOYSA WVVMDRHYGOOTNP 62.1187039967126 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 16 20 339 339_CNP0014090 0.5258723656683741
0.6510024467318053 InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34) 1101.0;653.0;1058.0;1922.0;2141.0;2141.0;1013.0;1920.0;1920.0;2020.0;958.0;1058.0;2120.0;1938.0;1838.0;1244.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]([C])(C(=[N])[O])[N];114.0555:[c]1[c][c][c]c(c([C])[c])[c]1;124.1118:[c]([c])[c][C]([C][C]([C])[C])[N];136.1124:[c]([c][c])[c][C]([C][C]([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]N=[C][C][C];181.0971:[c]1[c][c]c2c(c([C])[c]n2[C]c([c])[c])[c]1;181.1343:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];183.1501:[C]([C])([C])[C][C][N][C]([C])C(=N[C][c])[O];199.1442:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];200.1476:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];210.1134:[c]1[c]c([c][c]n1)[C]n2[c]c([C])c([c][c])c2[c];227.1394:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1425:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;229.1449:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])[N][C][C][C][C])[O] 452.257611644 CNP0141443 C29H32N4O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H5N2O+H]+H+;114.0555:[C9H6]+;124.1118:[C8H13N]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;181.0971:[C13H10N]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C14H16N]+H+;200.1476:[C14H16N+H]+H+;210.1134:[C14H11N2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C14H19N2O-2H]+ UHFFFAOYSA UKBGCVSFOHJGPP 62.1187039967126 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 16 20 339 339_CNP0141443 0.5267050431962339
0.6485893878275736 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1449.0;1213.0;1113.0;1013.0;1001.0;1244.0;1044.0;1877.0;1772.0 2 86.0964:[C]([C])[C][C][N][C];124.1118:[C]([C])[C]1[C][N][C][C][C]1[C];136.1124:[C]([C])[C]1[C]N([C])[C][C][C]1[C];153.1389:[C]([C])[C]1[C]N([C][C])[C][C][C]1[C];181.0971:[C]([C][c][c]c(c([c])O[C])O[C])[N][C];200.1476:[C]([C])[C]1[C]N2[C][C]c([c])c([c])[C]2[C][C]1[C];227.1394:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];228.1425:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];229.1449:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O] 452.267507632 CNP0176690 C27H36N2O4 86.0964:[C5H10N+H]+H+;124.1118:[C8H14N]+;136.1124:[C9H16N-2H]+;153.1389:[C10H18N]+H+;181.0971:[C10H14NO2]+H+;200.1476:[C14H20N-2H]+;227.1394:[C15H19NO-2H]+;228.1425:[C15H19NO-H]+;229.1449:[C15H19NO]+ UHFFFAOYSA HGQNZTBYUKKJLH 61.88844972877379 86.0964_18.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.0971_7.3;200.1476_5.3;227.1394_999.0;228.1425_113.2;229.1449_6.5 9 20 339 339_CNP0176690 0.5310883228694875
0.4685757681770519 InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33) 1670.0;1058.0;1058.0;2120.0;1058.0;1713.0;653.0;710.0;1015.0;610.0;810.0 2 86.0601:[C]([C])[C]N=[C][O];86.0964:[C][C]N([C][C])[C];87.0631:[C][C]N=C([N])[O];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1343:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];183.1501:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];210.1134:[c]1[c][c]c([c]c1F)[N]C(=N[C][C]([C])[N])[O];227.1394:[C]1[C][C][C][C]([C]N=C([N][c][c][c]F)[O])N1[C];229.1449:[c]([c])c(n[c][c])N1[C][C]N([C][C]1)[C][C]([C])[C][C] 452.2699878960001 CNP0012537 C25H33FN6O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C3H5N2O+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;210.1134:[C10H11FN3O+H]+H+;227.1394:[C11H15FN3O+2H]+H+;229.1449:[C14H20N3-H]+ UHFFFAOYSA KTYZSAFUPWLASV 44.71153616940845 86.0601_106.6;86.0964_18.6;87.0631_6.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.1343_5.1;183.1501_4.1;210.1134_2.9;227.1394_999.0;229.1449_6.5 11 20 339 339_CNP0012537 0.45718102019415374
0.2077026291233398 InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1 696.0;958.0;1058.0;796.0;1113.0;1058.0;2077.0;1058.0;1366.0;958.0;1058.0;1158.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];87.0631:[C]([C])C(=N[C])[O];114.0916:[C]([C][C][C])C(=N[C])[O];136.1124:[c][c]c([c])[C]N1[C][C][C][C]1;143.0815:[C]([C][C][C]N=[C][O])C(=[N])[O];181.0971:[C]([C][C]1[C]N=C([C][C]N1[C])[O])[C][O];181.1343:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];183.1501:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];199.1442:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];210.1134:[C]([C][C]1[C]N=C([C][C]([C])N1[C])[O])C(=[N])[O];229.1449:[c]1[c]c([c][c]c1O[C])[C]N2[C][C][C][C]2[C]=N[C] 452.26561636809 CNP0114281 C25H34N5O3+ 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0916:[C6H10NO+H]+H+;136.1124:[C9H11N+2H]+H+;143.0815:[C6H9N2O2+H]+H+;181.0971:[C9H14N2O2-H]+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+;199.1442:[C9H14N3O2+2H]+H+;210.1134:[C10H16N3O2]+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA LASSUXZRPXFCIW 19.819000992429565 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0916_25.3;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;229.1449_6.5 12 20 339 339_CNP0114281 0.4008630470818306
0.1852312350982042 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1466.0;1266.0;1058.0;1920.0;765.0;1934.0;653.0;1201.0;1672.0;1058.0;1158.0 2 86.0601:[C]([C])[N][C][C][O];87.0631:C([C][N][C])(=[N])[O];143.0815:c1([C])[c]c([C])[c]c([c]1)N=[C][C];153.1389:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];154.1236:[C]1[C][C][C]2[C][N][C][C]C2([C]1)[O];181.0971:[c]1[c]c([c]c(c1[C][N][C])O[C])O[C];181.1343:[C]1[C][C][C]2[C]([c])N([C][C]C2([C]1)[O])[C];199.1442:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];200.1476:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];210.1134:[c]1[c]c([c]c(c1[C][N][C][C][O])O[C])O[C];229.1449:[C]([C])N([C]C(=Nc1[c]c([C])[c]c([C])[c]1)[O])[C][c] 452.26750763199993 CNP0291026 C27H36N2O4 86.0601:[C4H7NO]+H+;87.0631:[C3H5N2O+H]+H+;143.0815:[C10H10N-H]+;153.1389:[C10H15O+H]+H+;154.1236:[C9H15NO]+H+;181.0971:[C10H12NO2+2H]+H+;181.1343:[C11H17NO+H]+H+;199.1442:[C10H17N2O2+H]+H+;200.1476:[C10H17N2O2+2H]+H+;210.1134:[C11H13NO3+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA SWUSAVNHNHUGGN 17.674778830364538 86.0601_106.6;87.0631_6.6;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0291026 0.3698446117624389
0.1852312350982042 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1466.0;1266.0;1058.0;1920.0;765.0;1934.0;653.0;1201.0;1672.0;1058.0;1158.0 2 86.0601:[C]([C])[N][C][C][O];87.0631:C([C][N][C])(=[N])[O];143.0815:c1([C])[c]c([C])[c]c([c]1)N=[C][C];153.1389:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];154.1236:[C]1[C][C][C]2[C][N][C][C]C2([C]1)[O];181.0971:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C];181.1343:[C]1[C][C][C]2[C]([c])N([C][C]C2([C]1)[O])[C];199.1442:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];200.1476:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];210.1134:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][O];229.1449:[C]([C])N([C]C(=Nc1[c]c([C])[c]c([C])[c]1)[O])[C][c] 452.26750763199993 CNP0381947 C27H36N2O4 86.0601:[C4H7NO]+H+;87.0631:[C3H5N2O+H]+H+;143.0815:[C10H10N-H]+;153.1389:[C10H15O+H]+H+;154.1236:[C9H15NO]+H+;181.0971:[C10H12NO2+2H]+H+;181.1343:[C11H17NO+H]+H+;199.1442:[C10H17N2O2+H]+H+;200.1476:[C10H17N2O2+2H]+H+;210.1134:[C11H13NO3+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA KRSBANZBOANWDS 17.674778830364538 86.0601_106.6;87.0631_6.6;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0381947 0.37612884730235185
0.1837794522318304 InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32) 653.0;653.0;610.0;448.0;653.0;810.0;796.0;653.0;653.0 2 86.0964:[C]([C])[C]([C])[C][N];87.0631:C([C][N][C])(=[N])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];124.1118:[C]1=[C][C]([C]=[C][C]1[N])[C][C];136.1124:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C];181.1343:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]C(=[N])[O];183.1501:[C]([C])[C]([C])[C](C(=N[C][C][C])[O])[N][C];199.1442:[C]([C])[C]([C])[C](C(=N[C]C(=[N])[O])[O])[N][C];200.1476:[C]([C])[C]([C])[C](C(=N[C]C(=[N])[O])[O])[N][C] 452.263484872 CNP0156502 C22H36N4O6 86.0964:[C5H11N]+H+;87.0631:[C3H6N2O]+H+;114.0916:[C6H11NO]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;181.1343:[C10H14N2O+2H]+H+;183.1501:[C10H20N2O-H]+;199.1442:[C9H17N3O2]+;200.1476:[C9H17N3O2]+H+ UHFFFAOYSA YRMOJJXJAQJODU 17.536249596570542 86.0964_18.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3 9 20 339 339_CNP0156502 0.3884773732866636
0.1767157039228263 InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31) 1058.0;853.0;1058.0;653.0;710.0;1015.0;610.0;810.0;1549.0;796.0 2 86.0601:[C]([C])[C]N=[C][O];86.0964:[C]1[C][C][C][C][N]1;87.0631:[C][C]N=C([N])[O];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1343:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];183.1501:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];199.1442:[c]1[c][c][c]c([c]1)[C][C][C][C]N([C])[C][C][C];200.1476:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C] 452.260982772 CNP0011441 C26H36N4OS 86.0601:[C4H6NO+H]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C3H5N2O+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;199.1442:[C14H19N-2H]+;200.1476:[C14H19N-H]+ UHFFFAOYSA ZFNLOUKBRHTBTE 16.86222618465075 86.0601_106.6;86.0964_18.6;87.0631_6.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3 10 20 339 339_CNP0011441 0.35433123324151894
0.1560541206707373 InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30) 696.0;1101.0;796.0;1477.0;1101.0;796.0;1158.0;1521.0;305.0;1001.0;1101.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])[C][N][C][C];87.0631:[C]([C])C(=N[C])[O];114.0555:[C]([C][c]c=O)C(=[N])[O];114.0916:[C]([C][C])[C][C]N=[C][O];124.1118:[C]1[C][C][C]N([C]1)[C][C][C];136.1124:[C][C][C][C]1[C]([C][C][C][N]1)[C];143.0815:[C]([C]c([c][C])c(=O)o)[C][O];153.1389:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C];181.1343:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O];183.1501:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O] 452.2675076320001 CNP0171702 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H5NO2+2H]+H+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H15N-H]+;136.1124:[C9H16N-2H]+;143.0815:[C7H8O3+2H]+H+;153.1389:[C10H18N]+H+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+ UHFFFAOYSA UIIWXOVXQAFVKG 14.890696307023877 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.1343_5.1;183.1501_4.1 11 20 339 339_CNP0171702 0.3420951569203518
0.1413062806235814 InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33) 1101.0;1244.0;1101.0;1001.0;1465.0;1573.0;1409.0;1573.0;1044.0;1001.0;1101.0 2 86.0601:[C]([C])[C]C(=[N])[O];87.0631:[C][C]N=C([N])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];124.1118:[C]([C])([C])[C]([C])[C]([C])[C][N];136.1124:[C]([C])([C])[C][C]([C]=[C][C])[C][N];153.1389:[C]([C])([C])[C][C][C]([C][C][O])[C][C];154.1236:[C]([C])([C])[C][C][C][C]C(=N[C])[O];181.1343:[C]([C])([C])[C]([C])[C]([C]=[C][C])[C]N=[C][O];183.1501:[C]([C])([C])[C][C]([C]=[C][C])[C]N=C([N])[O];210.1134:[c]1[c][c]c([c]c1F)[N]C(=N[C][C][C][C])[O];229.1449:[c]1[c][c]n[c]c1[C]N=C([C][C]C([C])=[C][C][C])[O] 452.25875451600007 CNP0035527 C26H33FN4O2 86.0601:[C4H6NO+H]+H+;87.0631:[C3H5N2O+H]+H+;114.0916:[C6H9NO+2H]+H+;124.1118:[C8H14N]+;136.1124:[C9H15N-H]+;153.1389:[C10H17O]+;154.1236:[C9H16NO]+;181.1343:[C11H18NO]+H+;183.1501:[C10H17N2O+H]+H+;210.1134:[C11H12FN2O+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA KZEILSJLYHDWOH 13.483456265025149 86.0601_106.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;153.1389_14.7;154.1236_2.7;181.1343_5.1;183.1501_4.1;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0035527 0.3352571517625773
0.137587188679339 InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3 1044.0;1592.0;696.0;1922.0;1101.0;1044.0;653.0;1244.0;1158.0;2122.0 2 86.0964:[C]([C])N([C])[C][C];114.0555:[c]1[c][c]c(c([C])[c])[c][c]1;124.1118:[C]([C])=C1[C][N][C][C][C]1[C];136.1124:[C]([C])=C1[C]N([C][C])[C][C][C]1;143.0815:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.1389:[C]([C])=C1[C]N([C][C])[C][C][C]1[C];170.068:[c]1[c]c([c]c2c([C][C])c([C])nc12)[O];181.0971:[c]1[c][c]c(c2[C][C]N([C])[C]([C])[c]2)[c][c]1;210.1134:[c]1[c][c]c2c3[C][C]N([C][C]=[C])[C]c3nc2[c]1;229.1449:[c]1[c]c([c]c2c3[C][C][N][C]([C][C][C])c3nc12)[O] 452.257611644 CNP0216971 C29H32N4O 86.0964:[C5H9N+2H]+H+;114.0555:[C9H6]+;124.1118:[C8H12N+H]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;153.1389:[C10H16N+2H]+H+;170.068:[C11H10NO-2H]+;181.0971:[C13H13N-2H]+;210.1134:[C14H13N2]+H+;229.1449:[C14H16N2O]+H+ UHFFFAOYSA CPBXKOSGZMSCBX 13.128580223036746 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;210.1134_2.9;229.1449_6.5 10 20 339 339_CNP0216971 0.34666447448025184
0.134311751882227 InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3 1713.0;1713.0;1349.0;1977.0;1113.0;1449.0;1306.0;1306.0 2 124.1118:[C]1[C][C][C][C]([C][C][C])[N]1;136.1124:[c]([c])[c][C]1[C][C][N][C]([C])[C]1;143.0815:[c]1[c][c][c]c2c([C][C])[c]nc12;170.068:[c]1[c]c([c]c2[c]c([C][C][C])nc12)[O];199.1442:[c]1[c][c]c2[C]([C][C])[C]([C][C])N([C][C])c2[c]1;200.1476:[c]1[c][c]c2[C]([C][C])[C]([C][C])N([C][C])c2[c]1;210.1134:[c]1[c][c]c2[C]3[C][C][N][C]([C][C][C])[C]3[N]c2[c]1;229.1449:[c]1[c]c([c]c2c3[C][C][N][C]([C][C][C])c3nc12)[O] 452.257611644 CNP0178577 C29H32N4O 124.1118:[C8H13N]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C10H7N+H]+H+;170.068:[C11H9NO-H]+;199.1442:[C14H17N]+;200.1476:[C14H17N]+H+;210.1134:[C14H15N2-H]+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA VNSRPOPXZODCJM 12.816037789623184 124.1118_3.1;136.1124_24.0;143.0815_9.3;170.068_4.5;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 8 20 339 339_CNP0178577 0.3397475041636654
0.1297391115247065 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 2037.0;696.0;1201.0;1629.0;958.0;1349.0;1449.0;1729.0;1570.0;2341.0;2120.0 2 86.0601:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];87.0631:[c]([c])[N]C(=[N+])[O];114.0555:c([c])([c]O[C])[N+]=[C][O];124.1118:[C]1([C][C][C]N([C]1)[C][C])[C];136.1124:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];143.0815:[c]([c])c([c][N+]=C([N])[O])O[C];153.1389:[C]1[C][C]([C][C]N1[C])[N][C][C][C];170.068:c([c])([c][N+]=C([N][c]c=O)[O])O[C];181.0971:[c]([c])c(c([c])[N+]=C([N][c][c])[O])O[C];229.1449:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C][C])c12)=O 452.2656163680901 CNP0184097 C25H34N5O3+ 86.0601:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H4N2O+2H]+H+;114.0555:[C5H6NO2+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C6H8N2O2+2H]+H+;153.1389:[C9H17N2]+;170.068:[C7H7N2O3+2H]+H+;181.0971:[C9H10N2O2+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA UIVYNJXLMUPOFE 12.379716091788984 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;229.1449_6.5 11 20 339 339_CNP0184097 0.34122404537427975
0.1209074794093139 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 2037.0;696.0;1729.0;1629.0;958.0;1349.0;1449.0;1729.0;1570.0;2384.0 2 86.0601:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];87.0631:[c]([c])[N+]=C([N])[O];114.0555:c([c])([c]O[C])[N+]=[C][O];124.1118:[C]1([C][C][C]N([C]1)[C][C])[C];136.1124:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];143.0815:[c]([c])c([c][N+]=C([N])[O])O[C];153.1389:[C]1[C][C]([C][C]N1[C])[N][C][C][C];181.0971:[c]([c])c([c][N+]=C([N][c][c][c])[O])O[C];229.1449:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)[C][C][C])[C]n2c1=O 452.2656163680901 CNP0311544 C25H34N5O3+ 86.0601:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H4N2O+2H]+H+;114.0555:[C5H6NO2+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C6H8N2O2+2H]+H+;153.1389:[C9H17N2]+;181.0971:[C9H10N2O2+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA FKHILZWFIWQRRT 11.53700106984384 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;229.1449_6.5 10 20 339 339_CNP0311544 0.3382282898956939
0.117267665815806 InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3 1572.0;1772.0;2648.0;796.0;448.0;853.0;796.0;696.0 2 114.0555:[c]([c][O])O[C]n([c])[c];153.1389:[C]1[C][C][C]([C]1)[C][C][C][C]([C])[O];154.1236:[C]1[C][C]C([C])([C]1)[C][C][C][C][O];181.0971:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]=O;181.1343:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O];183.1501:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O];210.1134:[C]([C][C])[C]([C]C([C][C][c][c][c][c][O])=O)[O];229.1449:[C][C]c([c][c])[c][c]O[C]n1[c]c2[c][c]nc2[c]1 452.267507632 CNP0095566 C27H36N2O4 114.0555:[C5H5NO2+2H]+H+;153.1389:[C10H18O-H]+;154.1236:[C10H19O-H]+;181.0971:[C10H10O3+2H]+H+;181.1343:[C11H18O2-H]+;183.1501:[C11H18O2]+H+;210.1134:[C12H17O3]+H+;229.1449:[C14H14N2O+2H]+H+ UHFFFAOYSA FBBHMSRZNBDJDA 11.18968977423595 114.0555_23.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9;229.1449_6.5 8 20 339 339_CNP0095566 0.3186397329342232
0.1169845761218831 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1604.0;1768.0;1001.0;1592.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C1=[C][C][C]([C]C1([C])[C])[O];154.1236:[C]([C])C([C])([C][C][O])[C][C]([C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]([C])C1=[C][C][C]([C]C1([C])[C])O[C]=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0388865 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H14O+2H]+H+;154.1236:[C10H16O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H14O2+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA APFKHXCMEWDFGX 11.162677333668949 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 10 20 339 339_CNP0388865 0.35983595483005903
0.1141804640661117 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1504.0;1001.0;1101.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C([C])([C][C][O])[C]C(=[C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0421660 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H15O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H15O2+H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA BCPXYVPYKUKQAX 10.895108743657431 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 9 20 339 339_CNP0421660 0.35879958768099024
0.1125358203953266 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1504.0;1001.0;1465.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C([C])([C][C][O])[C]=C([C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0243774 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H15O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H14O2+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA IACWTIIFAZUYBT 10.73817671693703 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 9 20 339 339_CNP0243774 0.35979673678563906
0.0938628066552941 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3 1256.0;1156.0;1404.0;1504.0;1044.0;1056.0;1404.0;1768.0 2 143.0815:[C]1=[C]C([C])([C]([C])[O])O[C]1[O];153.1389:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];154.1236:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];170.068:[C]1=[C]C([C])([C]([C])O[C]=O)O[C]1[O];181.0971:[C]1=[C]C([C])([C]([C])[O])OC1(C([C])=[C])[O];181.1343:[C](=[C])C(C([C])=[C][C][C][C]([C])[C])([O])[O];183.1501:[C]([C])([C])[C]([C])[C][C]=C([C])C([C])([O])[O];210.1134:[C]1=[C]C2([C])[C]([C][C][C][C]=C([C])C1([O])O2)[O] 452.2675076320001 CNP0197220 C27H36N2O4 143.0815:[C7H9O3+H]+H+;153.1389:[C10H16O]+H+;154.1236:[C10H16O+H]+H+;170.068:[C8H9O4]+H+;181.0971:[C10H13O3]+;181.1343:[C11H16O2]+H+;183.1501:[C11H17O2+H]+H+;210.1134:[C12H15O3+2H]+H+ UHFFFAOYSA NQSCDPXIHHPPLC 8.95639629649954 143.0815_9.3;153.1389_14.7;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9 8 20 339 339_CNP0197220 0.3219147437968209
0.0770445651272428 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3 1256.0;1156.0;1768.0;1044.0;1056.0;1404.0 2 143.0815:[C]1=[C]C([C])([C]([C])[O])O[C]1[O];153.1389:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];170.068:[C]1=[C]C([C])([C]([C])O[C]=O)O[C]1[O];181.0971:[C]1=[C]C([C])([C]([C])[O])OC1(C([C])=[C])[O];181.1343:[C](=[C])[C]([C]([C])[C])[C][C]=C([C])[C]([O])[O];210.1134:[C]1=[C]C2([C])[C]([C][C][C][C]=C([C])C1([O])O2)[O] 452.2675076320001 CNP0425801 C27H36N2O4 143.0815:[C7H9O3+H]+H+;153.1389:[C10H15O+H]+H+;170.068:[C8H9O4]+H+;181.0971:[C10H13O3]+;181.1343:[C11H16O2]+H+;210.1134:[C12H15O3+2H]+H+ UHFFFAOYSA QUVLKVWPCGMARN 7.351598384493173 143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;181.1343_5.1;210.1134_2.9 6 20 339 339_CNP0425801 0.3158782139596195
0.0489568659208775 InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28) 896.0;696.0;896.0 2 153.1389:[C]([C])[C][C][C][C]c1[c][c]o[c]1;181.1343:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O];183.1501:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O] 452.25964538 CNP0135871 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA MSQUWENCRGKHFA 4.671467946108357 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0135871 0.3307385121551265
0.0489568659208775 InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28) 896.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C][C][C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O] 452.25964538 CNP0377032 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA YGCNNWSWMYDUKD 4.671467946108357 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0377032 0.33236361787236157
0.048833597953151 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0331056 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA HXCWHJGIRYQQDZ 4.659705707060064 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0331056 0.33222897108439225
0.048833597953151 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0426663 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA YICNPTBJXHDYCL 4.659705707060064 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0426663 0.3313518990367839
1.0 InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14) 753.0;348.0;1058.0;1058.0;1048.0;1048.0;1148.0;696.0;405.0;1161.0;1201.0;908.0;796.0;448.0;348.0;1058.0;348.0;1323.0;653.0;1058.0;970.0;958.0;1058.0;808.0;958.0;1048.0;348.0;348.0;1596.0;405.0;1013.0;305.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])N=[C][O];86.0602:[C]1[C][C][N]C1=O;86.0965:[C]([C])([C])[C][C][N];87.0632:[C][C][C][N][C]=O;94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];114.0551:[C]1[C][C]N(C1=O)[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]([C])(C([N])=O)N=[C][O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]1[C][C]N(C1=O)C([C])=O;128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N])=O)N=[C];141.0657:[C]([C])[C][C](C([N])=O)N=[C][O];143.0815:[C]([C])[C][C](C([N])=O)N=[C][O];153.0662:[C]1[C][C]N(C1=O)C([C]N=[C])=O;154.1235:[C][C][C][N]C([C][C][C]([C])[C])=O;166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;170.0691:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;171.1487:[C]([C])[N][C][C]([C][C]([C])[C])N=[C][O];181.097:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;181.1337:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;182.1182:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;183.1482:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;185.0937:[C]1[C][C]N(C1=O)C([C]([C])N=[C][O])=O;199.1443:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;200.1477:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;210.1125:[C]1[C][C]N(C1=O)C([C]([C][C][C])N=[C][O])=O 226.131742436 CNP0433614 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H6NO+H]+H+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H6NO+2H]+H+;94.0644:[C6H10N-2H]+;98.0603:[C5H9NO-H]+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C4H5N2O2+H]+H+;115.0951:[C6H12NO]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H10N2O]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H16NO]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C10H16NO2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H16NO2]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA RJUBCHXDUMKQQH 480.8708763641133 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0433614 0.6010611316993143
0.9244950912520028 InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16) 796.0;696.0;1509.0;1056.0;1156.0;1256.0;696.0;696.0;1061.0;796.0;1156.0;1044.0;1704.0;1213.0;696.0;696.0;653.0;796.0;696.0;1061.0;1044.0;1144.0;696.0;1044.0;808.0;348.0;348.0;1466.0;448.0;1056.0;348.0;1256.0;896.0;696.0;796.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];58.0655:[C]([C])[C][N];68.0494:[C]([C])[C][C]=[N];69.0537:[C]([C])[C][C]=[N];70.0642:[C]([C])[C][C]=[N];72.0446:[C][C]C(=[N])[O];86.0602:[C]([C])[C]C(=[N])[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]([C])[C]C(=[N])[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];110.0967:[C]([C])[C]([C])[C]([C][C])[N];113.0708:[C]([C])([C][C]=[N])C(=[N])[O];114.0551:[C]([C][C]=O)[C]C(=[N])[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]([C]C(=[N])[O])C(=[N])[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];126.0448:[C]1([C]C([C]N=C1[O])=O)[C];128.1071:[C]([C])[C]([C])[C](C([C])=O)[N];141.0657:[C]([C])([C]C(=[N])[O])C(=N[C])[O];143.0815:[C]([C])([C]C(=[N])[O])C(=N[C])[O];153.0662:[C]([C])([C])[C]1C([C][C]C(=N1)[O])=O;154.1235:[C]([C])[C]([C])[C]N=C([C]([C])[C])[O];166.1241:[C]([C])[C]([C])[C]1C([C][C]([C])[C]=N1)=O;169.059:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];170.0691:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];171.1487:[C]([C])[C]([C])[C]C([C][C]([C])[C][O])=O;181.097:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;181.1337:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];182.1182:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;183.1482:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];185.0937:[C]1([C]C([C]([C])N=C1[O])=O)[C]C(=[N])[O];199.1443:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];200.1477:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];210.1125:[C]([C])([C])[C]1C([C][C]([C]C(=[N])[O])C(=N1)[O])=O 226.131742436 CNP0384228 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;110.0967:[C7H12N]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C4H6N2O2]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C8H11NO2]+;154.1235:[C9H16NO]+;166.1241:[C10H14NO+H]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C10H16O2+2H]+H+;181.097:[C10H16NO2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H16NO2]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H10N2O3+2H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA PAAZAXUMIQKCEE 444.56276472467147 41.0393_10.3;43.0546_8.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0384228 0.49535917123404366
0.9106957256690577 InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3 753.0;653.0;1406.0;1058.0;753.0;653.0;653.0;1001.0;1453.0;1001.0;1075.0;1001.0;610.0;1353.0;915.0;1118.0;915.0;1453.0;653.0;1406.0;1001.0;1101.0;670.0;1496.0;958.0;753.0;348.0;348.0;670.0;875.0;1058.0;1075.0;653.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[C][N][O];80.0494:[C]1[C][C][N][C]1[C];86.0602:[C]([C])([C])[C][N][O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]([C])([C])[C][N][O];98.0603:[C]1[C][C][N][C]1[C]=O;113.0708:[C]1[C][C][N][C]1[C][N][O];114.0551:[C]([C][C])[C]C([N][O])=O;114.0916:[C]([C])[C]([C])[C][N][C]=O;115.0579:[C]([C][C])[C]C([N][O])=O;115.0951:[C]([C])[C]([C])[C]([C])[N][O];126.0448:[C]1[C][C]N([C]1[C]=O)[C]=O;128.1071:[C]([C])[C]([C])[C]C([N][C])=O;141.0657:[C]1[C][C]N([C]1)C([C][N][O])=O;143.0815:[C]1[C][C]N([C]1)C([C][N][O])=O;153.0662:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.139:[C]([C])[C]([C])[C][C]N1[C][C][C][C]1;154.1235:[C]([C])[C]([C])[C]C([N][C][C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;170.0691:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;181.097:[C]1[C][C]N2[C]1C([N][C]([C][C])C2=O)=O;181.1337:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];182.1182:[C]1[C][C]N([C]1[C]=O)C([C][C]([C])[C])=O;183.1482:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];185.0937:[C]([C])[C]([C])[C]1C([N][C]C(N1[O])=O)=O;199.1443:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];200.1477:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];210.1125:[C]1[C][C]N2[C]1C(N([C]([C]([C])[C])C2=O)[O])=O 226.131742436 CNP0161635 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;80.0494:[C5H7N-H]+;86.0602:[C4H8NO]+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H8NO]+H+;98.0603:[C5H7NO]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;115.0579:[C5H8NO2]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;153.139:[C10H17N+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA XHPIZUVXDKQZCG 437.9270517035319 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;86.0965_230.5;87.0632_24.6;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;153.139_153.7;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0161635 0.4751925912594045
0.9063110634390472 InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;348.0;1509.0;1549.0;1113.0;1213.0;1309.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;1349.0;1013.0;348.0;348.0;1549.0;753.0;1113.0;753.0;1639.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])[N][C];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]([C])[C][C][N];72.0446:[C]([C])([C][N])[O];86.0602:[C]1([C][C][N][C]1)[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1([C][C][N][C]1)[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];114.0551:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1([C][C]N([C]1)[C]=O)[O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N][C])=O)[N];141.0657:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C]([C])([C])[C][C]C(N([C])[C][C])=O;166.1241:[C]([C])([C])[C][C]C(N1[C][C][C][C]1)=O;169.059:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0691:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.1487:[C]([C])([C])[C][C]N=C([C]([C])[N][C])[O];181.097:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];182.1182:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1)[O])=O;183.1482:[C]([C])([C])[C][C]1[C]N([C])[C]([C])C(=N1)[O];185.0937:[C]1([C][C]2C(=N[C]([C])C(N2[C]1)=O)[O])[O];199.1443:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1477:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1125:[C]([C])[C][C]1C(N2[C][C]([C][C]2C(=N1)[O])[O])=O 226.131742436 CNP0237425 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H3N+2H]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H4N+H]+H+;69.0537:[C4H4N+2H]+H+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA YEHIUWVXPQQDMC 435.81859533442616 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0237425 1.0
0.8998696070709061 InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 753.0;348.0;1406.0;1058.0;1013.0;1113.0;1213.0;1101.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;958.0;1013.0;348.0;348.0;1013.0;1013.0;753.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[N][C]=O;86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];113.0708:[C]1[C][C][N]C1([C]=[N])[O];114.0551:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1[C][C]N([C]=O)[C]1[O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N][C])=O)[N];141.0657:[C]1[C][C][N]C1(C(=N[C])[O])[O];143.0815:[C]1[C][C][N]C1(C(=N[C])[O])[O];153.0662:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.1235:[C][C][C][N]C([C][C][C]([C])[C])=O;166.1241:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1;169.059:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0691:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.097:[C]([C])([C])[C][C]1C([N]C([C])([C]=N1)[O])=O;181.1337:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];182.1182:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1[O];183.1482:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];185.0937:[C]1[C][C]N2C([C]([C])N=C(C12[O])[O])=O;199.1443:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];200.1477:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];210.1125:[C]1[C][C]N2C([C]([C][C][C])N=C(C12[O])[O])=O 226.131742436 CNP0130982 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H12N2O2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA YSKHAOVIZXUPFR 432.7210865656169 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0130982 0.977380586991048
0.8995811707182902 InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;696.0;1549.0;1509.0;1113.0;1213.0;1309.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;1349.0;1013.0;348.0;348.0;1549.0;753.0;1113.0;753.0;1639.0;896.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[N]([C])[C];58.0655:[C]([C])[C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]([C])([C])[C][N];72.0446:[C]([C])([C][N])[O];86.0602:[C]1([C][C][N][C]1)[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]1([C][C][N][C]1)[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];114.0551:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]1([C][C]N([C]1)[C]=O)[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];125.0701:[C]([C])[C]([C])[C](C([N])=O)[N];126.0448:[C]([C])([C])[C]([C]=O)N=[C][O];128.1071:[C]([C])[C]([C])[C]C([N][C])=O;138.0776:[C]([C])[C]([C])[C](C([N][C])=O)[N];141.0657:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C]([C])[C]([C])[C]C(N([C])[C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0691:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.1487:[C]([C])[C]([C])[C]N=C([C]([C])[N][C])[O];181.097:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];182.1182:[C]([C])[C]([C])[C]C(N1[C][C]([C][C]1)[O])=O;183.1482:[C]([C])[C]([C])[C]1[C]N([C])[C]([C])C(=N1)[O];185.0937:[C]1([C][C]2C(=N[C]([C])C(N2[C]1)=O)[O])[O];199.1443:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1477:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1125:[C]([C])([C])[C]1C(N2[C][C]([C][C]2C(=N1)[O])[O])=O 226.131742436 CNP0262476 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H3N+2H]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H4N+H]+H+;69.0537:[C4H4N+2H]+H+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H10N2O3+2H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA WXCHCACKITVXBI 432.5823859239592 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0262476 0.9983640122012734
0.8991720396701192 InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 753.0;653.0;1406.0;1058.0;1013.0;1113.0;1213.0;1101.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;958.0;1013.0;348.0;348.0;808.0;1013.0;753.0;1213.0;653.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[N][C]=O;86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];113.0708:[C]1[C][C][N]C1([C]=[N])[O];114.0551:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]1[C][C]N([C]=O)[C]1[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];125.0701:[C]([C])[C]([C])[C](C([N])=O)[N];126.0448:[C]([C])([C])[C]([C]=O)N=[C][O];128.1071:[C]([C])[C]([C])[C]C([N][C])=O;138.0776:[C]([C])[C]([C])[C](C([N][C])=O)[N];141.0657:[C]1[C][C][N]C1(C(=N[C])[O])[O];143.0815:[C]1[C][C][N]C1(C(=N[C])[O])[O];153.0662:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.1235:[C]([C])[C]([C])[C]C([N][C][C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0691:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.097:[C]1[C][C]N2C([C]([C][C])N=[C]C12[O])=O;181.1337:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];182.1182:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1[O])=O;183.1482:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];185.0937:[C]([C])[C]([C])[C]1C([N][C](C(=N1)[O])[O])=O;199.1443:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];200.1477:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];210.1125:[C]1[C][C]N2C([C]([C]([C])[C])N=C(C12[O])[O])=O 226.131742436 CNP0353035 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA JQIOBJUVYWKCSU 432.3856467182775 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0353035 0.9772110134474814
0.8955237380485475 InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;348.0;1509.0;1013.0;1113.0;1213.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1449.0;1001.0;1101.0;808.0;1001.0;1013.0;348.0;348.0;753.0;1013.0;753.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[C]([N])[O];86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];113.0708:[C]1[C][C](C(=[N])[O])[N][C]1;114.0551:[C]1[C][C]N([C]1[O])[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1[C][C]N([C]1[O])[C]=O;115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]N=C([C])[O];141.0657:[C]1[C][C](C(=N[C])[O])[N][C]1[O];143.0815:[C]1[C][C](C(=N[C])[O])[N][C]1[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C][C][C]C(=N[C][C][C]([C])[C])[O];166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0691:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];181.097:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;182.1182:[C]1[C][C]N([C]1[O])C([C][C][C]([C])[C])=O;183.1482:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;185.0937:[C]1[C][C]2C(=N[C]([C])C(N2[C]1[O])=O)[O];199.1443:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];200.1477:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];210.1125:[C]1[C][C]2C(=N[C]([C][C][C])C(N2[C]1[O])=O)[O] 226.131742436 CNP0292997 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H3N+2H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA HPHCHBVVCGFPNC 430.6312847202717 41.0393_10.3;43.0546_8.8;44.0494_6.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0292997 0.9881402941606824
0.8940725353955024 InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3 708.0;348.0;1013.0;1113.0;1213.0;1058.0;1320.0;653.0;753.0;932.0;958.0;1101.0;1266.0;610.0;610.0;710.0;710.0;796.0;1596.0;1101.0;1001.0;1101.0;1113.0;670.0;1101.0;753.0;348.0;348.0;958.0;875.0;1058.0;1075.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];68.0494:[C]([C])([C])[c][n];69.0537:[C]([C])([C])[c][n];70.0642:[C]([C])([C])[c][n];72.0446:c([C])([c])n[O];80.0494:[C]([C])([C])[c]n[c];86.0602:C([C])([C])([c][n])[O];87.0632:C([C])([C])([c][n])[O];94.0644:[C]([C])([C])[C]c([c])[n];98.0603:[C]([C])[C]c([c])n[O];110.0967:[C]([C])([C])[C][c][c]n[c];113.0708:[C]([C])[C]c([c][n])n[O];114.0551:c(c(C([C])([C])[O])[n])=O;114.0916:[C]([C])([C])[C]c([c])n[O];115.0579:c(c(C([C])([C])[O])[n])=O;115.0951:[C]([C])([C])[C]c([c])n[O];126.0448:c1([C])[c]n[c]c(n1[O])=O;128.1071:[C]([C])([C])[C]c([c])n([c])[O];138.0776:[C]([C])([C])[C]c([c]n[c])n[O];141.0657:[c]([c]n[c]C([C])([C])[O])n[O];143.0815:[c]([c]n[c]C([C])([C])[O])n[O];148.112:[C]([C])([C])[C][c][c]n[c][C]([C])[C];153.0662:[c]1[c]nc(c(n1)=O)C([C])([C])[O];154.1235:[C]([C])[C][c][c]n[c]C([C])([C])[O];166.1241:[C]([C])([C])[C][c][c]n[c]C([C])([C])[O];169.059:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];170.0691:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];181.097:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];181.1337:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];182.1182:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];183.1482:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];185.0937:c1([C])[c]nc(c(n1[O])=O)C([C])([C])[O];199.1443:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];200.1477:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];210.1125:[C]([C])[C]c1[c]nc(c(n1[O])=O)C([C])([C])[O] 226.131742436 CNP0332178 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;80.0494:[C5H6N]+;86.0602:[C4H7NO]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;110.0967:[C7H10N+H]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C5H4N2O2+H]+H+;128.1071:[C7H11NO+2H]+H+;138.0776:[C7H11N2O-H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;148.112:[C10H15N-H]+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H14NO+H]+H+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C10H14NO2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA BNARQUJNUSGNLD 429.93344362872 41.0393_10.3;43.0546_8.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;148.112_8.9;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0332178 0.44789473316599554
0.8797149165506327 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) 796.0;348.0;1101.0;1244.0;1201.0;1101.0;1101.0;1201.0;1201.0;1774.0;1058.0;1101.0;1113.0;1013.0;1191.0;1101.0;1786.0;753.0;1013.0;696.0;796.0;1226.0;808.0;970.0;753.0;1170.0;448.0;610.0;710.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];86.0602:[C]([C])[C]C(=[N])[O];86.1187:[C]([C])[C][C]([C])[C];87.0632:[C]([C])[C]C(=[N])[O];114.0551:[C]([C])[C]C(=N[C]=O)[O];114.0916:[C]([C])[C]([C][C])C(=[N])[O];115.0579:[C]([C])[C]C(=N[C]=O)[O];115.0951:[C]([C])[C]([C][C])C(=[N])[O];125.0701:[C]([C])C([C][C])([C][O])[C][O];126.0448:[C]([C])[C](C(=[N])[O])C(=[N])[O];128.1071:[C]([C])[C]([C]([C])[C])C(=[N])[O];136.112:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];137.115:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];141.0657:[C]([C])[C]1C(=N[C]N=C1[O])[O];153.0662:[C]([C])[C]([C]([C])[C])C(=N[C]=O)[O];153.139:[C]([C])[C][C]([C])C([C][C])([C])[C][O];154.1235:[C]([C])[C][C]([C])[C]([C][C])C(=[N])[O];166.1241:[C]([C])[C][C]([C])[C]([C][C])[C]=N[C]=O;169.059:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];170.0691:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];171.1487:[C]([C])[C][C]([C])C([C][C])([C][O])[C][O];181.097:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O;181.1337:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];182.1182:[C]([C])[C][C]([C])[C]([C][C])C(=N[C]=O)[O];183.1482:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];185.0937:[C]([C])C1([C][C])C(=NC(N=C1[O])=O)[O];199.1443:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];200.1477:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];210.1125:[C]([C])C1([C]([C])[C][C])C(=NC(N=C1[O])=O)[O] 226.131742436 CNP0254987 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;86.0602:[C4H6NO+H]+H+;86.1187:[C6H11+2H]+H+;87.0632:[C4H6NO+2H]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;115.0579:[C5H6NO2+2H]+H+;115.0951:[C6H10NO+2H]+H+;125.0701:[C7H11O2-2H]+;126.0448:[C5H7N2O2-H]+;128.1071:[C7H12NO+H]+H+;136.112:[C9H15N-H]+;137.115:[C9H15N]+;141.0657:[C6H7N2O2+H]+H+;153.0662:[C8H12NO2-H]+;153.139:[C10H14O+2H]+H+;154.1235:[C9H17NO-H]+;166.1241:[C10H15NO]+H+;169.059:[C7H8N2O3]+H+;170.0691:[C7H8N2O3+H]+H+;171.1487:[C10H18O2]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA WEXRUCMBJFQVBZ 423.0292828722856 41.0393_10.3;43.0546_8.8;86.0602_999.0;86.1187_6.5;87.0632_24.6;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;136.112_184.4;137.115_26.1;141.0657_7.1;153.0662_12.1;153.139_153.7;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 30 50 340 340_CNP0254987 0.456085352688427
0.8712325217458169 InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16) 1044.0;305.0;1058.0;610.0;1453.0;1353.0;1353.0;1058.0;610.0;710.0;1113.0;1001.0;1213.0;653.0;653.0;753.0;753.0;958.0;1101.0;1596.0;1256.0;1639.0;1070.0;753.0;1278.0;653.0;610.0;808.0;970.0;753.0;1170.0;405.0;610.0;710.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])([C])[N];68.0494:[C]([C])([C])[N][C];69.0537:[C]([C])([C])[N][C];70.0642:[C]([C])([C])[N][C];72.0446:[C]([C])[N][C]=O;86.0602:[C]([C])([C])[N][C]=O;87.0632:[C]([C])([C])[N][C]=O;94.0644:[C]([C])[C]([C][C])[C]=[N];98.0603:[C]([C])[C]([C])C(=[N])[O];113.0708:[C]([C])([C])[N]C(N=[C])=O;114.0551:[C]([C])([C])N([C]=O)[C]=O;114.0916:[C]([C])[C]([C][C])C(=[N])[O];115.0579:[C]([C])([C])N([C]=O)[C]=O;115.0951:[C]([C])[C]([C][C])C(=[N])[O];126.0448:[C]([C])C([C])(C(=[N])[O])[C]=O;128.1071:[C]([C])[C]C([N][C]([C])[C])=O;137.115:[C]([C])[C]([C][C])[C][N][C]([C])[C];141.0657:[C]([C])([C])N([C]=O)C(N=[C])=O;143.0815:[C]([C])([C])N([C])C(N=[C][O])=O;153.0662:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;154.1235:[C]([C])[C]([C][C])C([N][C]([C])[C])=O;166.1241:[C]([C])C([C][C])([C])C([N][C]([C])[C])=O;169.059:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];170.0691:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;181.097:[C]([C])[C]1[C]=NC(N([C]([C])[C])C1=O)=O;181.1337:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;182.1182:[C]([C])[C]([C][C])C(N([C]([C])[C])[C]=O)=O;183.1482:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;185.0937:[C]([C])C1([C][C])C(=NC([N]C1=O)=O)[O];199.1443:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;200.1477:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;210.1125:[C]([C])C1([C])C(=NC(N([C]([C])[C])C1=O)=O)[O] 226.131742436 CNP0089413 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H7N]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;137.115:[C9H17N-2H]+;141.0657:[C6H6N2O2+2H]+H+;143.0815:[C6H8N2O2+2H]+H+;153.0662:[C8H9NO2+H]+H+;154.1235:[C9H17NO-H]+;166.1241:[C10H15NO]+H+;169.059:[C7H8N2O3]+H+;170.0691:[C8H11NO3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA AKBNYULNQSFESQ 418.9503462488274 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;137.115_26.1;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0089413 0.518359503131761
0.8593066434546158 InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3 1673.0;305.0;653.0;305.0;1244.0;1144.0;1044.0;653.0;653.0;1144.0;753.0;1244.0;796.0;1268.0;1624.0;448.0;348.0;1860.0;348.0;1945.0;1524.0;1101.0;348.0;2045.0;1945.0;1567.0;1101.0;1803.0;653.0;1225.0;1704.0;1013.0;405.0;796.0;1168.0;1568.0;2258.0;405.0;2044.0;2144.0;448.0 2 41.0393:[c]([c])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])[C][N];68.0494:[C]([C])[C][N][C];69.0537:[C]([C])[C][N][C];70.0642:[C]([C])[C][N][C];72.0446:[C]1([C]O[C]1)[N];86.0602:C1([C])([C]O[C]1)[N];86.0965:[C]([C])[C][N][C][C];87.0632:C1([C])([C]O[C]1)[N];87.1001:[C]([C])[C][N][C][C];98.0603:[C]([C])[N][C]1[C]O[C]1;110.0967:[C]([C])[C][N]C([C])([C])[C];113.0708:[c]([C]C1([C]O[C]1)[N])[n];114.0551:c1([c]c([C][O])on1)[C];114.0916:[C]([C])[C][N][C]1[C]O[C]1;115.0579:[c]([C][C]1[C]O[C]1)no;115.0951:[C]([C])[C][N][C]1[C]O[C]1;124.1127:[C]([C])[C][N]C([C][c])([C])[C];125.0701:c([c])([C]C1([C]O[C]1)[N])[n];126.0448:c1([c]c([C][O])on1)[C][C];128.1071:[C]([C])[C][N]C1([C])[C]O[C]1;136.112:[C]([C])[C][N]C([C][c][c])([C])[C];137.115:[C]([C])[C][N]C([C][c][c])([C])[C];138.0776:c([c])([C]C1([C]O[C]1)[N][C])[n];141.0657:c1([c]c([C][O])on1)[C][C][N];143.0815:[c]([C]C1([C]O[C]1)[N][C])no;153.0662:c1([c][c]on1)[C]C2([C]O[C]2)[N];154.1235:[C]([C])[C][N]C1([C][c][c])[C]O[C]1;166.1241:[C]([C])[C][N]C1([C][c][c][c])[C]O[C]1;169.059:c1([c]c([C][O])on1)[C][C]([C][O])[N];170.0691:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;181.097:[C]([C])[C][N][C][C]c1[c]c([C][O])on1;181.1337:[C]([C])[C][N]C([C]c1[c][c]on1)([C])[C];182.1182:[C]([C])[C][N]C1([C][c][c][c]o)[C]O[C]1;183.1482:[C]([C])[C][N][C]([C]c([c][c][C][O])[n])[C];185.0937:c1([c]c([C][O])on1)[C]C2([C]O[C]2)[N];199.1443:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];200.1477:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];210.1125:[C]([C])[N]C1([C]c2[c]c([C][O])on2)[C]O[C]1 226.131742436 CNP0244564 C11H18N2O3 41.0393:[C3H3+H]+H+;43.0546:[C3H7]+;44.0494:[C2H5N]+H+;58.0655:[C3H8N]+;68.0494:[C4H8N-2H]+;69.0537:[C4H8N-H]+;70.0642:[C4H8N]+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;87.1001:[C5H10N+2H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H14N-2H]+;113.0708:[C5H7N2O+H]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C5H6NO2+2H]+H+;115.0951:[C6H12NO]+H+;124.1127:[C8H14N]+;125.0701:[C6H8N2O]+H+;126.0448:[C6H6NO2+H]+H+;128.1071:[C7H14NO]+;136.112:[C9H15N-H]+;137.115:[C9H15N]+;138.0776:[C7H10N2O]+;141.0657:[C6H7N2O2+H]+H+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H8N2O2]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C8H10NO3+H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H15NO2]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H17N2O2+H]+H+;200.1477:[C10H17N2O2+2H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA NJAMZQSZICDPIJ 413.2155387035258 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;87.1001_15.4;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;136.112_184.4;137.115_26.1;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 41 50 340 340_CNP0244564 0.4426757270294943
0.8487349347016279 InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3 708.0;348.0;1001.0;1001.0;1101.0;1278.0;1239.0;1339.0;1453.0;832.0;1101.0;1240.0;710.0;1761.0;610.0;1861.0;832.0;796.0;1101.0;710.0;610.0;1113.0;670.0;1101.0;753.0;348.0;348.0;958.0;875.0;1058.0;1075.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];68.0494:[C]([C])[C][c][n];69.0537:[C]([C])[C][c][n];70.0642:[C]([C])[C][c][n];80.0494:[c]([c][n])[C]([C])[C];86.0602:C([C])([C])([c][n])[O];87.0632:C([C])([C])([c][n])[O];94.0644:[C]([C])([C])[C]c([c])[n];98.0603:c([c])(C([C])([C])[O])[n];110.0967:[C]([C])([C])[C][c]n[c][c];113.0708:c([c][n])(C([C])([C])[O])[n];114.0551:c([c])(C([C])([C])[O])n[O];114.0916:[C]([C])([C])[C][c][c]n[O];115.0579:c([c])(C([C])([C])[O])n[O];115.0951:[C]([C])([C])[C][c][c]n[O];125.0701:[C]([C])([C])[C]c(c([n])=O)[n];126.0448:c1([C])c(n([c][c]n1)[O])=O;138.0776:[C]([C])([C])[C][c]n[c][c]n[O];141.0657:[C]([C])([C])[C]c(c(n[O])=O)[n];143.0815:[C]([C])([C])[C]c(c(n[O])=O)[n];148.112:[C]([C])([C])[C][c]n[c][c][C]([C])[C];153.0662:c1([c]n[c]c(n1)=O)C([C])([C])[O];154.1235:[C]([C])[C][c]n[c][c]C([C])([C])[O];166.1241:[C]([C])([C])[C][c]n[c][c]C([C])([C])[O];169.059:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];170.0691:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];181.097:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];181.1337:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];182.1182:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];183.1482:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];185.0937:c1([C])c(n(c([c]n1)C([C])([C])[O])[O])=O;199.1443:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];200.1477:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];210.1125:[C]([C])[C]c1c(n(c([c]n1)C([C])([C])[O])[O])=O 226.131742436 CNP0224945 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;80.0494:[C5H6N]+;86.0602:[C4H6NO+H]+H+;87.0632:[C4H6NO+2H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H7NO]+H+;110.0967:[C7H10N+H]+H+;113.0708:[C5H7N2O+H]+H+;114.0551:[C5H9NO2-H]+;114.0916:[C6H10NO+H]+H+;115.0579:[C5H9NO2]+;115.0951:[C6H10NO+2H]+H+;125.0701:[C6H8N2O]+H+;126.0448:[C5H4N2O2+H]+H+;138.0776:[C7H11N2O-H]+;141.0657:[C6H10N2O2-H]+;143.0815:[C6H10N2O2]+H+;148.112:[C10H15N-H]+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H14NO+H]+H+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C10H14NO2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA LLLBVGMYOBFXHJ 408.1319118508103 41.0393_10.3;43.0546_8.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;80.0494_26.1;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;148.112_8.9;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0224945 0.4369961265295755
0.7939878318239543 InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2 1001.0;1101.0;1015.0;1058.0;1406.0;1306.0;1306.0;1275.0;1306.0;1475.0;1406.0;710.0;1430.0;970.0;653.0;653.0;753.0;753.0;1473.0;1025.0;710.0;610.0;1461.0;1404.0;305.0;405.0;796.0;1373.0;1306.0;1473.0;1518.0;796.0;765.0;665.0;1263.0;665.0;765.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C][C][N];58.0655:[C][C][N][C];68.0494:[C][C][N][C][C];69.0537:[C][C][N][C][C];70.0642:[C][C][N][C][C];72.0446:[C]([C])([C][O])[N];86.0602:[C]([C][C][N])O[C];86.0965:[C]([C])[N][C]([C])[C];87.0632:[C]([C][C][N])O[C];98.0603:[C]1[C][C]([C][C]O1)[N];110.0967:[C][C][N][C]([C][C])[C][C];113.0708:[C]1[C][N][C][C]([C][O])[N]1;114.0551:[C]1([C])[C]OC(N1[C])=O;114.0916:[C]1[C][C]([C][C]O1)[N][C];115.0579:[C]1([C])[C]OC(N1[C])=O;115.0951:[C]1[C][C]([C][C]O1)[N][C];124.1127:[C][C]N([C])[C]([C][C])[C][C];125.0701:[C]1[C][N][C][C]([C])N1[C]=O;126.0448:[C]([C])N1[C]([C])[C]OC1=O;128.1071:[C][C][N][C]1[C][C]O[C][C]1;137.115:[C]1[C]N([C][C]([C])[N]1)[C]([C])[C];138.0776:[C]1[C]N([C][C]N1[C]=O)[C][C];141.0657:[C]1[C][N][C][C]2[C]OC(N12)=O;143.0815:[C]1[C][N][C][C]2[C]OC(N12)=O;153.0662:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];153.139:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];154.1235:[C][C]N([C][C])[C]([C])[C][C]O[C];154.1421:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];171.1487:[C]1[C][C]([C][C]O1)[N][C][C]([C])[N][C];181.097:[C]1[C]N([C][C]2[C]OC(N12)=O)[C]([C])[C];181.1337:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;183.1482:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;185.0937:[C]1[C][C]([C][C]O1)[N][C][C][C]O[C]=O;199.1443:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2;200.1477:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2 226.131742436 CNP0044804 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H5+H]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H7NO+H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H13N-H]+;113.0708:[C5H9N2O]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;124.1127:[C8H15N-H]+;125.0701:[C6H9N2O]+;126.0448:[C6H9NO2-H]+;128.1071:[C7H13NO]+H+;137.115:[C8H14N2-H]+;138.0776:[C7H10N2O]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H10N2O2-H]+;153.139:[C9H16N2]+H+;154.1235:[C9H16NO]+;154.1421:[C9H16N2+H]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H18N2O-H]+;183.1482:[C10H18N2O]+H+;185.0937:[C9H14NO3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+ UHFFFAOYSA NLBCTGAIVYJFMW 381.8056245116271 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;137.115_26.1;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;153.139_153.7;154.1235_32.3;154.1421_6.5;171.1487_20.0;181.097_35.3;181.1337_32.3;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4 37 50 340 340_CNP0044804 0.43440993964006414
0.7750555571272238 InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14) 708.0;653.0;1406.0;1058.0;753.0;653.0;653.0;1144.0;1378.0;1058.0;1409.0;696.0;610.0;1044.0;1256.0;1044.0;1861.0;1001.0;961.0;908.0;653.0;1571.0;348.0;1013.0;1001.0;1001.0;1013.0;1113.0;753.0;1804.0;653.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])N=[C][O];80.0494:[C]1[C][C][N][C]1[C];86.0602:[C]([C])[C]C(=[N])[O];87.0632:[C]([C][C]([C])[O])[N];98.0603:[C]1[C][C]N([C]1)[C]=O;113.0708:[C]1[C][C][N][C]1C(=[N])[O];114.0551:[C]([C][C]([C])[O])N=[C][O];114.0916:[C]([C]C([C])([C])[O])N=[C];115.0579:[C]([C][C]([C])[O])N=[C][O];115.0951:[C]([C]C([C])([C])[O])([C])[N];125.0701:[C]1[C][C][N][C]1C(=N[C])[O];126.0448:[C]1[C][C]N([C]1[C][O])[C]=O;138.0776:[C]1[C][C]N2[C]1[C]=N[C]C2=O;141.0657:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;143.0815:[C]([C]C([C])([C])[O])(C([N])=O)[N];153.0662:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;170.0691:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;181.097:[C]1([C]C([C])([C])[O])C([N][C]([C])[C]=N1)=O;181.1337:[C]1[C][C][N][C]1[C]=N[C][C]C([C])([C])[O];182.1182:[C]1[C][C]N([C]1)C([C][C]C([C])([C])[O])=O;183.1482:[C]1[C][C]N([C]1)[C][C]([C]C([C])([C])[O])[N];185.0937:[C]1([C]C([C])([C])[O])C([N][C]C(=N1)[O])=O;199.1443:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];200.1477:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];210.1125:[C]1[C][C]N2[C]1C(=N[C]([C][C]([C])[O])C2=O)[O] 226.131742436 CNP0383990 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H4NO+H]+H+;80.0494:[C5H4N+H]+H+;86.0602:[C4H6NO+H]+H+;87.0632:[C4H7NO+H]+H+;98.0603:[C5H7NO]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;115.0579:[C5H8NO2]+H+;115.0951:[C6H10NO+2H]+H+;125.0701:[C6H9N2O]+;126.0448:[C6H8NO2]+;138.0776:[C7H7N2O+2H]+H+;141.0657:[C6H8N2O2]+H+;143.0815:[C6H10N2O2]+H+;153.0662:[C7H9N2O2]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H12N2O2]+H+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H17N2O+H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA CDZHWGQKWPGOPO 372.7016449866442 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;87.0632_24.6;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 34 50 340 340_CNP0383990 0.984572575167356
0.7542405882838146 InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3 1673.0;305.0;1144.0;1244.0;1144.0;1044.0;1773.0;653.0;1156.0;753.0;1256.0;753.0;1945.0;1568.0;448.0;348.0;1672.0;348.0;1945.0;1524.0;348.0;1325.0;1044.0;1660.0;1760.0;753.0;1904.0;1704.0;1113.0;348.0;1168.0;1568.0;2258.0;2044.0;2144.0;405.0 2 41.0393:[c]([c])[C];44.0494:[N]([C])[C];58.0655:N([C])([C])[C];68.0494:[C]([C])N([C])[C];69.0537:[C]([C])N([C])[C];70.0642:[C]([C])N([C])[C];72.0446:c([C])([c])o[n];86.0602:[C]1([C]O[C]1)[N][C];86.0965:[C]([C])([C])N([C])[C];87.0632:[C]1([C]O[C]1)[N][C];87.1001:[C]([C])([C])N([C])[C];98.0603:C1([C])([C]O[C]1)[N][C];110.0967:[c][C]C([C])([C])N([C])[C];113.0708:[C]([C]c([c][c][C])o)[O];114.0551:[C]([C]c1[c][c]no1)[O];114.0916:C1([C])([C]O[C]1)N([C])[C];115.0579:[C]([C][c]on[c][C])[O];115.0951:C1([C])([C]O[C]1)N([C])[C];124.1127:[c]([c])[C]C([C])([C])N([C])[C];125.0701:[c]([C]C1([C]O[C]1)[N][C])[n];126.0448:[C]([C]c1[c]c([C])no1)[O];128.1071:[c][C]C1([C]O[C]1)N([C])[C];138.0776:c1([c][c]on1)[C][C]N([C])[C];141.0657:[c]([C]C1([C]O[C]1)[N][C])no;143.0815:[c]([C]C1([C]O[C]1)[N][C])no;153.0662:c1([c]c([C])on1)[C][C]2[C]O[C]2;154.1235:[c]([c][c])[C]C1([C]O[C]1)N([C])[C];166.1241:[c]([c][c][C])[C]C1([C]O[C]1)N([C])[C];170.0691:[C]([C]c1[c]c([C][C][C][O])no1)[O];181.097:c1([c][c]on1)[C]C2([C]O[C]2)N([C])[C];181.1337:c1([c]c([C])on1)[C]C([C])([C])N([C])[C];182.1182:[c]([c]c([C])o)[C]C1([C]O[C]1)N([C])[C];183.1482:[C]([C][c][c]c([C][C]([C])N([C])[C])[n])[O];199.1443:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];200.1477:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];210.1125:[C]([C]c1[c]c([C]C2([C]O[C]2)[N][C])no1)[O] 226.131742436 CNP0240530 C11H18N2O3 41.0393:[C3H3+H]+H+;44.0494:[C2H6N]+;58.0655:[C3H6N+H]+H+;68.0494:[C4H8N-2H]+;69.0537:[C4H8N-H]+;70.0642:[C4H8N]+;72.0446:[C3H3NO+2H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;87.1001:[C5H10N+2H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H12N]+;113.0708:[C6H8O2]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H12NO]+H+;124.1127:[C8H13N]+H+;125.0701:[C6H9N2O]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H9N2O]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C8H9NO2+H]+H+;154.1235:[C9H13NO+2H]+H+;166.1241:[C10H15NO]+H+;170.0691:[C8H10NO3+H]+H+;181.097:[C9H13N2O2]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H15NO2]+H+;183.1482:[C10H16N2O+2H]+H+;199.1443:[C10H17N2O2+H]+H+;200.1477:[C10H17N2O2+2H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA FVZIPXUOGKWOJQ 362.6923326774223 41.0393_10.3;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;87.1001_15.4;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0240530 0.4153621648479473
0.2647092021424488 InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 753.0;653.0;1324.0;1670.0;917.0;917.0;1017.0;2077.0;1977.0;753.0;958.0;653.0;348.0;405.0;1265.0;1365.0;1058.0;1222.0;1349.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[c]([c])[N+];58.0655:[C][C][C][n];68.0494:[C]1[C][C]n[c]1;69.0537:[C]1[C][C]n[c]1;70.0642:[C]1[C][C]n[c]1;80.0494:[C]1[C][C]nc1[c];94.0644:[c]1[c][c][c][c]c1[N+];114.0551:[c]1[c]c([c][c][c]1)-[c][c][c];115.0579:[c]1[c]c([c][c][c]1)-[c][c][c];126.0448:[c]1[c]c([c][c][c]1)-c([c])c=[N];141.0657:[c]1[c]c([c][c][c]1)-c([c][c])c=[N];143.0815:[c]1[c]c([c][c]c1[N+])-[c][c][c][c];169.059:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];170.0691:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];181.097:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;185.0937:[c]1[c]c([c][c]c1[N+])-c2[c][c][c]nc2=[N];210.1125:[C]1[C][C]n2c1[c][c]c(-c3[c][c][c][c][c]3)c2=[N] 226.13387393209 CNP0429688 C14H16N3+ 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;80.0494:[C5H7N-H]+;94.0644:[C6H7N]+H+;114.0551:[C9H5]+H+;115.0579:[C9H5+H]+H+;126.0448:[C9H5N-H]+;141.0657:[C10H6N]+H+;143.0815:[C10H9N]+;169.059:[C10H9N3-2H]+;170.0691:[C10H9N3-H]+;181.097:[C13H11N]+;185.0937:[C11H10N3]+H+;210.1125:[C14H12N2+H]+H+ UHFFFAOYSA HVANCQJADSEXKD 127.2909460158846 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;80.0494_26.1;94.0644_15.1;114.0551_150.6;115.0579_6.5;126.0448_7.7;141.0657_7.1;143.0815_58.4;169.059_14.0;170.0691_59.9;181.097_35.3;185.0937_10.6;210.1125_46.1 19 50 340 340_CNP0429688 0.29429189765833763
1.0 InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18) 1573.0;1772.0;348.0;348.0;2342.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;120.0793:[c]([c])c1c([c])c([C])[c]n1;130.0655:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0864:[C]([C])C(=N[C]([C][c])[C][O])[O] 257.11642672 CNP0163616 C14H15N3O2 103.0545:[C8H6]+H+;120.0793:[C8H7N+2H]+H+;130.0655:[C9H8N]+;131.0683:[C9H8N]+H+;142.0864:[C7H9NO2+2H]+H+ UHFFFAOYSA VDMMFAOUINDEGC 102.63181068910056 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1 5 8 349 349_CNP0163616 1.0
0.8333536510735082 InChI=1S/C14H15N3O2/c1-9-3-4-11-10(7-9)12-13(16-11)14(19)17(8-15-12)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3 753.0;2385.0;653.0;753.0;1001.0 2 103.0545:[C]([C][C][O])nc=O;120.0793:[c]([C])[c]c1[c]n[c]c1[n];130.0655:[c]1[c]c([C])[c]c2c1n[c][c]2;131.0683:[c]1[c]c([C])[c]c2c1n[c][c]2;185.1059:[c]1[c]c([C])[c]c2c1n[c]c2n[c]n[C] 257.11642672 CNP0291768 C14H15N3O2 103.0545:[C4H7NO2+H]+H+;120.0793:[C7H5N2+2H]+H+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;185.1059:[C11H10N3]+H+ UHFFFAOYSA HTAXZLHOGDPQOP 85.52859415404706 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 5 8 349 349_CNP0291768 0.7194020945927433
0.83304786151732 InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18) 1213.0;1672.0;696.0;796.0;2342.0;1225.0 2 103.0545:[C]([C])[C](C(=[N])[O])[O];120.0793:[c]([c])c1[c]c([c]n1)[C][C];130.0655:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0683:[c]1[c][c]c2c([c]nc2[c]1)[C];142.0864:[C]([C])([c])[C]([C][O])O[C]=N[C];185.1059:[c]1[c][c]c2c([c]nc2[c]1)[C]([C])[C][C]=[N] 257.11642672 CNP0219293 C14H15N3O2 103.0545:[C4H6NO2+2H]+H+;120.0793:[C8H8N+H]+H+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;142.0864:[C7H9NO2+2H]+H+;185.1059:[C12H10N2+2H]+H+ UHFFFAOYSA GNTVWGDQPXCYBV 85.49721041820565 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1;185.1059_24.5 6 8 349 349_CNP0219293 0.7710876239344798
0.74154103066402 InChI=1S/C14H15N3O2/c1-10-8-15-14-12(6-7-17(18)19)11-4-2-3-5-13(11)16(14)9-10/h2-7,10,15H,8-9H2,1H3 1937.0;2034.0;1101.0;1058.0;348.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;120.0793:[c]1[c][c][c]c([c]1)n[c][N];130.0655:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c]c([N])nc2[c]1;185.1059:[c]1[c][c]c2[c]c3[N][C][C]([C])[C]n3c2[c]1 257.11642672 CNP0046596 C14H15N3O2 103.0545:[C8H5+H]+H+;120.0793:[C7H5N2+2H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C8H5N2+H]+H+;185.1059:[C12H13N2]+ UHFFFAOYSA LMPNUTNQSRMMLO 76.10569867731022 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 5 8 349 349_CNP0046596 0.6885384275200327
0.6769186774750803 InChI=1S/C14H15N3O2/c1-19-8-4-7-17-9-15-12-10-5-2-3-6-11(10)16-13(12)14(17)18/h2-3,5-6,9,16H,4,7-8H2,1H3 1213.0;1213.0;1061.0;2550.0;1001.0 2 103.0545:[C]([C][C][O])nc=O;130.0655:[C]([C][C][O])n([c][n])c=O;131.0683:[c]1[c][c]c2c([c]1)n[c]c2[n];142.0864:[C]([C][C]O[C])n([c])c([c])=O;185.1059:[c]1[c][c]c2c([c]1)n[c]c2n[c]n[C][C] 257.11642672 CNP0273275 C14H15N3O2 103.0545:[C4H6NO2+2H]+H+;130.0655:[C5H7N2O2+2H]+H+;131.0683:[C8H5N2+H]+H+;142.0864:[C7H10NO2+H]+H+;185.1059:[C11H10N3]+H+ UHFFFAOYSA LUMCMIPGZRWHCK 69.47338955853876 103.0545_45.4;130.0655_999.0;131.0683_90.8;142.0864_19.1;185.1059_24.5 5 8 349 349_CNP0273275 0.6550327105170711
0.6277673885144498 InChI=1S/C14H15N3O2/c15-13(18)12-6-3-7-17(12)14(19)10-8-16-11-5-2-1-4-9(10)11/h1-2,4-5,8,12,16H,3,6-7H2,(H2,15,18) 1674.0;1148.0;1248.0;1396.0 2 103.0545:[c]1[c][c]c([c][c])[c][c]1;130.0655:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0683:[c]1[c][c]c2c([c]nc2[c]1)[C];185.1059:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C][C][C] 257.11642672 CNP0269052 C14H15N3O2 103.0545:[C8H5+H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C9H6N+2H]+H+;185.1059:[C12H12N2]+H+ UHFFFAOYSA RQYIVZYCBWHUKF 64.42890377480606 103.0545_45.4;130.0655_999.0;131.0683_90.8;185.1059_24.5 4 8 349 349_CNP0269052 0.755028989551423
0.5817529243053163 InChI=1S/C14H15N3O2/c1-3-8-15-13(18)10(2)17-9-16-12-7-5-4-6-11(12)14(17)19/h3-7,9-10H,1,8H2,2H3,(H,15,18) 1158.0;1201.0;1148.0;1422.0 2 120.0793:[c]1[c][c][c]c([c]1)n[c][n];130.0655:[C]([C])(C(=N[C])[O])nc=O;131.0683:[c]1[c][c]c2c([c]1)n[c]n[c]2;142.0864:[C]([C])N=C([C]([C])n[c][n])[O] 257.11642672 CNP0403046 C14H15N3O2 120.0793:[C7H5N2+2H]+H+;130.0655:[C5H7N2O2+2H]+H+;131.0683:[C8H5N2+H]+H+;142.0864:[C6H9N3O+2H]+H+ UHFFFAOYSA MVHZJQFGJPAIPR 59.70635599513388 120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1 4 8 349 349_CNP0403046 0.6226594008433257
0.556003294020691 InChI=1S/C14H15N3O2/c1-10-15-16-13(19-10)12-7-8-17(9-12)14(18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 1596.0;1496.0;1396.0;1895.0 2 120.0793:[c]1[c][c][c]c([c]1)[C][N][C];130.0655:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0683:[c]1[c][c][c]c([c]1)[C][N][C][C];185.1059:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)[c][n] 257.11642672 CNP0010678 C14H15N3O2 120.0793:[C8H7N+2H]+H+;130.0655:[C9H9N-H]+;131.0683:[C9H9N]+;185.1059:[C12H12N2]+H+ UHFFFAOYSA BWBFVWLCNJZNCP 57.06362481444788 120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 4 8 349 349_CNP0010678 0.6078569434485199
0.5048025594713559 InChI=1S/C19H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18/h1-15H 1937.0;1629.0;1729.0;1937.0 2 103.0545:[c]1[c][c][c]c([c]1)[C][c];130.0655:[c]1[c][c][c]c([c]1)C([c][c])=[N];131.0683:[c]1[c][c][c]c([c]1)C([c][c])=[N];142.0864:[c]1[c][c][c]c([c]1)[C]c([c][c])[c] 257.12044948 CNP0031249 C19H15N 103.0545:[C8H5+H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C9H6N+2H]+H+;142.0864:[C11H8+H]+H+ UHFFFAOYSA XVPVLVKWFUYVGT 51.80880071903762 103.0545_45.4;130.0655_999.0;131.0683_90.8;142.0864_19.1 4 8 349 349_CNP0031249 0.5748692202025374
0.4076602516659455 InChI=1S/C14H15N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h6-7H,4-5H2,1-3H3 2098.0;2139.0;2239.0 2 120.0793:[C]([C])[C]n1[c]n[c][c][c]1;130.0655:c1([C])[c]c([C])n[c]c1[c][c];131.0683:c1([C])[c]c([C])n[c]c1[c][c] 257.11642672 CNP0396466 C14H15N3O2 120.0793:[C7H8N2]+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+ UHFFFAOYSA XGSILCVFEYYSIC 41.838909774450414 120.0793_18.2;130.0655_999.0;131.0683_90.8 3 8 349 349_CNP0396466 0.5574833955941325
0.2137283283361969 InChI=1S/C14H15N3O2/c1-10(18)17-8-7-12(9-17)14-16-15-13(19-14)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 2095.0;1934.0;1456.0;2096.0 2 120.0793:[C]1[C][C]([C]N1[C][C])[c][n];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];142.0864:[C]1[C][C]([C]N1C([C])=O)[c]o;185.1059:[c]1[c][c][c]c([c]1)-[c]nn[c][C]([C][C])[C] 257.11642672 CNP0170054 C14H15N3O2 120.0793:[C7H10N2-2H]+;131.0683:[C8H5N2+H]+H+;142.0864:[C7H10NO2+H]+H+;185.1059:[C12H12N2]+H+ UHFFFAOYSA ONVCJJYHDYOSQQ 21.935325332698497 120.0793_18.2;131.0683_90.8;142.0864_19.1;185.1059_24.5 4 8 349 349_CNP0170054 0.4801630588150362
0.1464052615163796 InChI=1S/C14H15N3O2/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-6,11H,7-10H2 610.0;2034.0;2198.0 2 120.0793:[c]1[c][c]c(n[c]1)[N][C][C];142.0864:[C]([C])N([C][C])C([c]o[c])=O;185.1059:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][c] 257.11642672 CNP0014269 C14H15N3O2 120.0793:[C7H8N2]+;142.0864:[C7H9NO2+2H]+H+;185.1059:[C11H12N3-H]+ UHFFFAOYSA VBQNUACMZREIDZ 15.02583708383733 120.0793_18.2;142.0864_19.1;185.1059_24.5 3 8 349 349_CNP0014269 0.45407723073245765
1.0 InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30) 1113.0;653.0;1061.0;1113.0;610.0;710.0 2 68.0488:[C]1[C][C][N][C]1;86.0611:[C]1([C][C][N][C]1)[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];227.1397:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;228.1424:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O 452.263484872 CNP0416892 C22H36N4O6 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C10H15N2O+H]+H+;227.1397:[C11H18N2O3]+H+;228.1424:[C11H18N2O3+H]+H+ UHFFFAOYSA GFPWUVSZMLDPAF 79.42668073179118 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0416892 1.0
0.9563014699899396 InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31) 1366.0;696.0;1521.0;610.0;710.0 2 68.0488:[C]([C][C][N])[C];86.0611:[C][C][C]N=[C][O];181.1324:[C]([C][C]N=C([C]=C([C])[C][C])[O])[C][N];227.1397:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O];228.1424:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O] 452.263484872 CNP0306634 C22H36N4O6 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;181.1324:[C10H14N2O+2H]+H+;227.1397:[C11H18N2O3]+H+;228.1424:[C11H18N2O3+H]+H+ UHFFFAOYSA CNQCBOHTKBVCFM 75.95585154023352 68.0488_35.8;86.0611_33.5;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0306634 0.872562170501874
0.9006437009628121 InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29) 1156.0;613.0;708.0;710.0;610.0 2 68.0488:[C]([C])N([C])[C];86.0611:[C]([C])([C])C([N])=O;86.0964:[C]([C])[C]N([C])[C];227.1397:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];228.1424:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O] 452.263484872 CNP0432827 C22H36N4O6 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H11N]+H+;227.1397:[C12H20O4-H]+;228.1424:[C12H20O4]+ UHFFFAOYSA PPTPVGBUGCLOOV 71.53513968947209 68.0488_35.8;86.0611_33.5;86.0964_176.3;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0432827 0.8456918845887217
0.8588428533663484 InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33) 958.0;696.0;1058.0;653.0;970.0;970.0 2 68.0488:[C]1[C][C][C][N]1;86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];181.1324:[C]1[C][C]2[C](C(=N[C][C]([C])N2[C])[O])[N]1;227.1397:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];228.1424:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C] 452.258754516 CNP0352823 C26H33FN4O2 68.0488:[C4H6N]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C9H15N3O]+;227.1397:[C14H17N3]+;228.1424:[C14H17N3]+H+ UHFFFAOYSA UPDIQJDTZDXHOA 68.2150371131095 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0352823 0.8421050822320891
0.8529414751795745 InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1 1115.0;2036.0;1058.0;1015.0;2120.0;1015.0;968.0 2 68.0488:[C][C][N][C][C];86.0611:[C]([C])[N]c([n+])[n];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C]N([C][C]N1c([n+][c])n[c])[C][C];227.1397:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C][N];228.1424:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C] 452.2590915080901 CNP0045098 C24H34N7S+ 68.0488:[C4H8N-2H]+;86.0611:[C3H5N3+2H]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C9H14N4+2H]+H+;227.1397:[C10H17N4S+H]+H+;228.1424:[C14H18N3]+ UHFFFAOYSA XEKISICUZGMENQ 67.74631023199106 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 7 7 353 353_CNP0045098 0.8248401476334462
0.8475024363515397 InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32) 1409.0;696.0;1509.0;1001.0;1409.0;1144.0;796.0 2 68.0488:[C]([C])[C]([C])[N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C][C])[N];153.1385:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];181.1324:[C]1[C][C]([C]([C])[C][O])[C]([C]C1([C])[C])[O];227.1397:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C([C])([C])[C][C]2)[O];228.1424:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O] 452.267507632 CNP0053025 C27H36N2O4 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C10H17O]+;181.1324:[C11H18O2-H]+;227.1397:[C15H18NO-H]+;228.1424:[C15H19NO-H]+ UHFFFAOYSA PSPCYOAUXCCQOO 67.31430543150891 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 7 7 353 353_CNP0053025 0.8334848626791131
0.8360881226582153 InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3 1115.0;1058.0;696.0;1156.0;1101.0;1201.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];181.1324:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1)[O])[O];227.1397:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];228.1424:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O] 452.267507632 CNP0377313 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H16O]+H+;181.1324:[C11H15O2+H]+H+;227.1397:[C11H17N2O3+H]+H+;228.1424:[C11H17N2O3+2H]+H+ UHFFFAOYSA KSGJBVQUBIUZTG 66.40770438201673 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0377313 0.8252587580548069
0.822124485346287 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1244.0;1449.0;808.0;708.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])[C][C][N][C];227.1397:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];228.1424:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O] 452.267507632 CNP0247847 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA QBNRQKFLWJOWBD 65.29861901938767 68.0488_35.8;86.0964_176.3;227.1397_999.0;228.1424_94.0 4 7 353 353_CNP0247847 0.8233216068338983
0.7830493547911765 InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27) 665.0;305.0;1529.0;1058.0;958.0 2 68.0488:[C]([C])([C])N=[C];86.0611:[C]([C])([C])N=[C][O];181.1324:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;227.1397:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];228.1424:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O] 452.263484872 CNP0180282 C22H36N4O6 68.0488:[C4H5N]+H+;86.0611:[C4H8NO]+;181.1324:[C10H16N2O]+H+;227.1397:[C10H18N3O3-H]+;228.1424:[C10H18N3O3]+ UHFFFAOYSA IIPBBDRKHLNOTE 62.195011100233856 68.0488_35.8;86.0611_33.5;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0180282 0.7980144321697618
0.7639496714791455 InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31) 2068.0;696.0;1509.0;1044.0;1144.0;1044.0 2 68.0488:[c]([c])[c][C][N];86.0611:[C][C]C(=N[C])[O];86.0964:[C]([C][C]([C])[C])[N];153.1385:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];227.1397:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];228.1424:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O] 452.267507632 CNP0069901 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C10H17O]+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA HZSYMCOGQGBCIL 60.67798665173085 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0069901 0.7970610273357313
0.6825813373089429 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1244.0;1449.0;1213.0;1113.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])[C][C][N][C];227.1397:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];228.1424:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O] 452.267507632 CNP0176690 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;227.1397:[C15H19NO-2H]+;228.1424:[C15H19NO-H]+ UHFFFAOYSA HGQNZTBYUKKJLH 54.21516995191647 68.0488_35.8;86.0964_176.3;227.1397_999.0;228.1424_94.0 4 7 353 353_CNP0176690 0.7613486380094232
0.6523159245958908 InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34) 1244.0;1592.0;1549.0;1614.0;1714.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])N([C])[C][C];181.1324:[C]([C])=[C][C]N1[C][C][C]([C]1[C])C(=[N])[O];227.1397:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];228.1424:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O] 452.257611644 CNP0078922 C29H32N4O 68.0488:[C4H8N-2H]+;86.0964:[C5H9N+2H]+H+;181.1324:[C10H14N2O+2H]+H+;227.1397:[C15H16NO]+H+;228.1424:[C15H16NO+H]+H+ UHFFFAOYSA LZNUCWPZLBKGBS 51.81128867914099 68.0488_35.8;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0078922 0.742028680429937
0.63252705818431 InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34) 1201.0;1101.0;653.0;1920.0;1938.0;1838.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];227.1397:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1424:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12 452.257611644 CNP0014090 C29H32N4O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA WVVMDRHYGOOTNP 50.23952470462429 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0014090 0.7331389864502873
0.63252705818431 InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34) 1201.0;1101.0;653.0;1920.0;1938.0;1838.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];227.1397:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1424:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12 452.257611644 CNP0141443 C29H32N4O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA UKBGCVSFOHJGPP 50.23952470462429 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0141443 0.7335104140775481
0.5916194956758134 InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33) 1115.0;1058.0;1058.0;1015.0;610.0;2120.0 2 68.0488:[C][C][N][C][C];86.0611:[C]([C])[C]N=[C][O];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];227.1397:[C]1[C][C][C][C]([C]N=C([N][c][c][c]F)[O])N1[C] 452.2699878960001 CNP0012537 C25H33FN6O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C11H15FN3O+2H]+H+ UHFFFAOYSA KTYZSAFUPWLASV 46.99037279774615 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0 6 7 353 353_CNP0012537 0.710634739800554
0.2003441332438253 InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31) 1201.0;1058.0;853.0;1015.0;610.0 2 68.0488:[C]([C])[N][C][C];86.0611:[C]([C])[C]N=[C][O];86.0964:[C]1[C][C][C][C][N]1;153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C] 452.260982772 CNP0011441 C26H36N4OS 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C10H16N2O]+H+ UHFFFAOYSA ZFNLOUKBRHTBTE 15.912669507644743 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6 5 7 353 353_CNP0011441 0.5430041484658172
0.1740514541136475 InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30) 1409.0;696.0;1101.0;1266.0;1001.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])[C][N][C][C];153.1385:[C][C][C][C]1[C]([C][C][C][N]1)[C][N];181.1324:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O] 452.2675076320001 CNP0171702 C27H36N2O4 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H16N2]+H+;181.1324:[C10H17N2O]+ UHFFFAOYSA UIIWXOVXQAFVKG 13.82432927678869 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6 5 7 353 353_CNP0171702 0.5919236122047152
0.1536708661110504 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3 1115.0;1058.0;1504.0;1101.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C([C])([C][C][O])[C]C(=[C])[C];181.1324:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O 452.26750763199993 CNP0421660 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA BCPXYVPYKUKQAX 12.20556682038023 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0421660 0.5259269427291129
0.1467141000701237 InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1 958.0;696.0;1058.0;653.0 2 68.0488:[C]1[C][C][C][N]1;86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];181.1324:[C]1[C][C]2[C](C(=N[C][C]([C])N2[C])[O])[N]1 452.26561636809 CNP0114281 C25H34N5O3+ 68.0488:[C4H6N]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C9H15N3O]+ UHFFFAOYSA LASSUXZRPXFCIW 11.653013985121785 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6 4 7 353 353_CNP0114281 0.5265552995128502
0.1448338072817975 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3 1115.0;1058.0;1504.0;1465.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C([C])([C][C][O])[C]=C([C])[C];181.1324:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O 452.26750763199993 CNP0243774 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H14O2+2H]+H+ UHFFFAOYSA IACWTIIFAZUYBT 11.503668570141103 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0243774 0.5221463638489703
0.1446516816622121 InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3 2285.0;796.0;796.0 2 68.0488:[c]([c])n[c][c];153.1385:[C]1[C][C][C]([C]1)[C][C][C][C]([C])[O];181.1324:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O] 452.267507632 CNP0095566 C27H36N2O4 68.0488:[C4H4N+H]+H+;153.1385:[C10H18O-H]+;181.1324:[C11H18O2-H]+ UHFFFAOYSA FBBHMSRZNBDJDA 11.489202936701217 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0095566 0.5243454664190064
0.1412192889292956 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3 1115.0;1058.0;1604.0;1592.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C1=[C][C][C]([C]C1([C])[C])[O];181.1324:[C]([C])C1=[C][C][C]([C]C1([C])[C])O[C]=O 452.26750763199993 CNP0388865 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H14O+2H]+H+;181.1324:[C11H14O2+2H]+H+ UHFFFAOYSA APFKHXCMEWDFGX 11.21657937495774 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0388865 0.5204424237872213
0.141092996658321 InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28) 896.0;696.0 2 153.1385:[C]([C])[C][C][C][C]c1[c][c]o[c]1;181.1324:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O] 452.25964538 CNP0135871 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA MSQUWENCRGKHFA 11.206548399072142 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0135871 0.5280290913685842
0.141092996658321 InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28) 896.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C][C][C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O] 452.25964538 CNP0377032 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA YGCNNWSWMYDUKD 11.206548399072142 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0377032 0.5282307415900809
0.140757462242708 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0331056 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA HXCWHJGIRYQQDZ 11.17989801416872 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0331056 0.5290960961182783
0.140757462242708 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0426663 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA YICNPTBJXHDYCL 11.17989801416872 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0426663 0.5258138519148324
0.1345390054092694 InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33) 1324.0;1101.0;1573.0;1001.0 2 68.0488:[c][c][c]n[c];86.0611:[C]([C])[C]C(=[N])[O];153.1385:[C]([C])([C])[C][C][C]([C][C][O])[C][C];181.1324:[C]([C])([C])[C][C]([C]=[C][C])[C]N=C([N])[O] 452.25875451600007 CNP0035527 C26H33FN4O2 68.0488:[C4H4N+H]+H+;86.0611:[C4H6NO+H]+H+;153.1385:[C10H17O]+;181.1324:[C10H17N2O]+ UHFFFAOYSA KZEILSJLYHDWOH 10.685986628614767 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0035527 0.5080389490017319
0.1313792830543839 InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32) 960.0;653.0;810.0 2 68.0488:[C](=[C])[C]([C])[N];86.0964:[C]([C])[C]([C])[C][N];181.1324:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]C(=[N])[O] 452.263484872 CNP0156502 C22H36N4O6 68.0488:[C4H6N]+;86.0964:[C5H11N]+H+;181.1324:[C10H14N2O+2H]+H+ UHFFFAOYSA YRMOJJXJAQJODU 10.435020369932174 68.0488_35.8;86.0964_176.3;181.1324_64.6 3 7 353 353_CNP0156502 0.5162920218959174
0.1132624712944176 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3 1574.0;1404.0;1404.0 2 68.0488:[c][c]n([C])[c];153.1385:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];181.1324:[C](=[C])C(C([C])=[C][C][C][C]([C])[C])([O])[O] 452.2675076320001 CNP0197220 C27H36N2O4 68.0488:[C4H5N]+H+;153.1385:[C10H16O]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA NQSCDPXIHHPPLC 8.996062146395374 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0197220 0.4977359742084606
0.108787027466422 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3 1574.0;1768.0;1404.0 2 68.0488:[c][c]n([C])[c];153.1385:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];181.1324:[C](=[C])[C]([C]([C])[C])[C][C]=C([C])[C]([O])[O] 452.2675076320001 CNP0425801 C27H36N2O4 68.0488:[C4H5N]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA QUVLKVWPCGMARN 8.6405924983361 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0425801 0.4956728690465287
0.1085749176116326 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1937.0;1266.0;1934.0;1977.0 2 68.0488:[c]([C])[c][c][N];86.0611:[C]([C])[N][C][C][O];153.1385:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];181.1324:[C]1[C][C][C]([C]c([c])[c]O[C])[C]([C]1)[O] 452.26750763199993 CNP0291026 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA SWUSAVNHNHUGGN 8.623745316619676 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0291026 0.5112925639606722
0.1085749176116326 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1937.0;1266.0;1934.0;1977.0 2 68.0488:[c]([C])[c][c][N];86.0611:[C]([C])[N][C][C][O];153.1385:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];181.1324:[C]1[C][C][C]([C][c][c][c]O[C])[C]([C]1)[O] 452.26750763199993 CNP0381947 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA KRSBANZBOANWDS 8.623745316619676 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0381947 0.5074422808339525
0.0986083800110325 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 1158.0;2037.0;696.0;1570.0 2 68.0488:[C]([C][C])[N][C];86.0611:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];153.1385:[C]1[C][C]([C][C]N1[C])[N][C][C][C] 452.2656163680901 CNP0184097 C25H34N5O3+ 68.0488:[C4H8N-2H]+;86.0611:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;153.1385:[C9H17N2]+ UHFFFAOYSA UIVYNJXLMUPOFE 7.832136316615424 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8 4 7 353 353_CNP0184097 0.4981383384639281
0.0986083800110325 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 1158.0;2037.0;696.0;1570.0 2 68.0488:[C]([C][C])[N][C];86.0611:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];153.1385:[C]1[C][C]([C][C]N1[C])[N][C][C][C] 452.2656163680901 CNP0311544 C25H34N5O3+ 68.0488:[C4H8N-2H]+;86.0611:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;153.1385:[C9H17N2]+ UHFFFAOYSA FKHILZWFIWQRRT 7.832136316615424 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8 4 7 353 353_CNP0311544 0.4982282617057498
0.0349579948531064 InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3 1244.0;1592.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])N([C])[C][C] 452.257611644 CNP0216971 C29H32N4O 68.0488:[C4H8N-2H]+;86.0964:[C5H9N+2H]+H+ UHFFFAOYSA CPBXKOSGZMSCBX 2.7765974962212887 68.0488_35.8;86.0964_176.3 2 7 353 353_CNP0216971 0.4681938871421511
0.0076848099072503 InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3 1263.0 2 68.0488:[C]([C])[C]=[C][N] 452.257611644 CNP0178577 C29H32N4O 68.0488:[C4H5N]+H+ UHFFFAOYSA VNSRPOPXZODCJM 0.6103789429876818 68.0488_35.8 1 7 353 353_CNP0178577 0.45341047308201193
1.0 InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3 1375.0;1275.0;1275.0;653.0;653.0;753.0;610.0;1430.0;796.0;915.0;610.0;710.0;1058.0;958.0;958.0;1058.0;1158.0;1475.0;1015.0;915.0;1115.0;958.0;958.0;1058.0;1158.0;710.0;610.0;1572.0;1530.0;1430.0;1375.0;1275.0;653.0;1373.0;710.0;610.0;1473.0;1396.0;1496.0;1934.0;1608.0;765.0;665.0;665.0;665.0;765.0;820.0 2 68.05:[C][C][C]([C])[N];69.056:[C][C][C]([C])[N];70.0655:[C][C][C]([C])[N];71.0369:C([C])([N][C])=O;86.0603:[C]([C])[N]C([C])=O;87.0644:[C]([C])[N]C([C])=O;91.0552:[c]1[c][c]c([C])[c][c]1;96.0455:[C][C][C]([C])[N][C]=O;98.0491:[C]([C])N([C])C([C])=O;104.0588:[c]1[c][c]c([C][N])[c][c]1;114.0557:[C][C][C]1[C]OC([N]1)=O;115.0544:[C][C][C]1[C]OC([N]1)=O;117.0571:[c]1[c][c]c([C][N][C])[c][c]1;118.0654:[c]1[c][c]c([C][N][C])[c][c]1;119.0721:[c]1[c][c]c([C][N][C])[c][c]1;120.0813:[c]1[c][c]c([C][N][C])[c][c]1;121.0846:[c]1[c][c]c([C][N][C])[c][c]1;124.0648:[C]([C][C]([C])[N])[N]C([C])=O;126.0433:[C]([C][C]1[C]OC([N]1)=O)[N];128.0504:[C]([C][C]1[C]OC([N]1)=O)[N];130.0652:[C]([C][C]1[C]OC([N]1)=O)[N];132.0807:[c]1[c][c]c([C][N][C][C])[c][c]1;141.0691:[C]([C][C]1[C]OC([N]1)=O)[N][C];143.0857:[C]([C][C]1[C]OC([N]1)=O)[N][C];144.0821:[C]([C][C]1[C]OC([N]1)=O)[N][C];146.0601:[c]1[c][c]c([C][N]C([C])=O)[c][c]1;148.0769:[c]1[c][c]c([C][N]C([C])=O)[c][c]1;151.0518:[c]([c])[c][c]N1[C]([C])[C]OC1=O;152.0592:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;153.0674:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;158.0963:[c]1[c][c]c([C])c([c]1)[N][C]([C][C])[C];160.1136:[c]1[c][c]c([C])c([c]1)[N][C]([C][C])[C];162.0913:[c]1[c][c]c([C]N([C])C([C])=O)[c][c]1;168.0814:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;169.0614:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0692:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0966:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;187.1235:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];188.1267:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];197.1078:[C]([C][C][C]O[C]=O)N([C][c][c])C([C])=O;198.1141:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)[C][C];215.1185:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;216.1219:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;217.1237:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;233.1291:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;234.1356:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;243.1129:[c]1[c][c]c2[C]N([C][C][C]([C])N(c2[c]1)[C]=O)C([C])=O 260.116092372 CNP0007225 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H6]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H9NO-H]+;104.0588:[C7H6N]+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C6H10N2O-2H]+;126.0433:[C5H7N2O2-H]+;128.0504:[C5H7N2O2]+H+;130.0652:[C5H7N2O2+2H]+H+;132.0807:[C9H10N]+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C7H10N2O2-2H]+;153.0674:[C7H10N2O2-H]+;158.0963:[C11H13N-H]+;160.1136:[C11H13N]+H+;162.0913:[C10H11NO]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H10N2O3-H]+;170.0692:[C7H10N2O3]+;170.0966:[C8H12N2O2+H]+H+;187.1235:[C12H14N2]+H+;188.1267:[C12H14N2+H]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C13H16N2-2H]+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA MLIUTNHOSMIVTE 398.1173423496954 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0007225 0.8516629995191018
0.9755435315266814 InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19) 708.0;708.0;808.0;696.0;348.0;348.0;1773.0;1672.0;1572.0;1573.0;1573.0;1773.0;896.0;1573.0;1673.0;1773.0;1573.0;896.0;696.0;796.0;1838.0;2038.0;1630.0;1191.0;2549.0;1529.0;1585.0;1685.0;653.0;853.0;2449.0;1685.0;1225.0;1225.0;1585.0;1685.0;1785.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C]([C])N=[C][C];69.056:[C]([C])N=[C][C];70.0655:[C]([C])N=[C][C];71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C]([C][c])N=C([C])[O];98.0491:[C]([C][c])N=C([C])[O];103.0547:[c]1[c][c]c([c][C])[c][c]1;104.0588:[c]1[c][c]c([c])c([c]1)[n];105.0712:[c]1[c][c]c([c][C])[c][c]1;117.0571:[c]1[c][c]c2[c][c]nc2[c]1;118.0654:[c]1[c][c]c([c][C])c([c]1)[n];119.0721:[c]1[c][c]c([c][C])c([c]1)[n];120.0813:[c]1[c][c]c([c][C])c([c]1)[n];124.0648:[C]([C])([C][c][c])N=C([C])[O];126.0433:[c]1[c][c]c2c([C])[c]nc2[c]1;128.0504:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[C]([C])([C][c]c(C(=O)[O])[n])[N];143.0857:[C]([C])([C][c]c(C(=O)[O])[n])[N];144.0821:[c]1[c][c]c([c][C][C][C])c([c]1)[n];146.0601:[c]1[c][c]c2[c]c([C][O])nc2[c]1;148.0769:[C]([C])([C][c]c([c])[c])N=C([C])[O];151.0518:[C]([C])[C]c1[c][c]nc1C(=O)[O];152.0592:[C]([C])([C][c][c]C(=O)[O])N=[C][C];153.0674:[C]([C])([C][c][c]C(=O)[O])N=[C][C];158.0963:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;160.1136:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;162.0913:[c]([c])[c][c][c][C][C]([C])N=C([C])[O];168.0814:[C]([C])([C][c]c(C(=O)[O])[n])N=[C][C];169.0614:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0692:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0966:[c]1[c][c]c([c][C][C]([C])N=[C][C])[c][c]1;187.1235:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];188.1267:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];197.1078:[c]1[c][c]c2c([C][C]([C])N=[C][C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C]([C])N=[C][C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;234.1356:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;243.1129:[c]1[c][c]c2c([C][C]([C])N=[C][C])c(C(=O)[O])nc2[c]1 260.116092372 CNP0360934 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C7H5N]+H+;105.0712:[C8H6+2H]+H+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H11N-H]+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H8NO2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H12NO]+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C12H12N]+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA JCOKHKWSBDTOOB 388.38079811783865 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0360934 0.8567572326900295
0.9590349933543304 InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19) 1573.0;1573.0;1673.0;653.0;653.0;753.0;1773.0;896.0;696.0;1291.0;1224.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1572.0;1572.0;1672.0;1573.0;708.0;1674.0;348.0;348.0;448.0;1774.0;1574.0;348.0;2037.0;1837.0;1585.0;1585.0;1685.0;348.0;448.0;1837.0;973.0;1225.0;1225.0;1073.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C]([C])[c][c][n];69.056:[C]([C])[c][c][n];70.0655:[C]([C])[c][c][n];71.0369:[C]([C])C(=[N])[O];86.0603:[C][C][C]C(=[N])[O];87.0644:[C][C][C]C(=[N])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C][C][C]C(=N[C])[O];98.0491:[C][C][C]C(=N[C])[O];103.0547:C([C])(=N[C][C][O])[O];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:[C]([C])[C]=N[C]C(=O)[O];115.0544:[C]([C])[C]=N[C]C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C])C(=N[C][C][O])[O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[C]([C])c1[c]nc([c][c])[c]1;120.0813:[C]([C][C])c1[c]n[c]c1[c];121.0846:[C]([C][C])c1[c]n[c]c1[c];124.0648:[C]([C][C]C(=N[C])[O])[c][c];126.0433:[C][C][C][C]=N[C]C(=O)[O];128.0504:[c]1[c][c]c(c([C][C])[c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C])C(=N[C]C(=O)[O])[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;143.0857:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;146.0601:[C]([C][C][C][O])c1[c]n[c]c1[c];148.0769:[C]([C][C][C][O])c1[c]n[c]c1[c];151.0518:[C]([C][C][C]=N[C]C(=O)[O])[c][c];152.0592:[C]([C][C][C]=N[C]C(=O)[O])[c][c];153.0674:[C]([C][C][C]=N[C]C(=O)[O])[c][c];158.0963:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;160.1136:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;162.0913:[C]([C][C][C][O])c1[c]nc([c][c])[c]1;168.0814:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;169.0614:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0692:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0966:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;197.1078:[c]1[c][c]c2c([C][C][C][C]=N[C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C][C][C]=N[C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;233.1291:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];234.1356:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];243.1129:[c]1[c][c]c2c([C][C][C][C]=N[C]C(=O)[O])[c]nc2[c]1 260.116092372 CNP0392276 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C11H11-2H]+;143.0857:[C11H11]+;144.0821:[C10H10N]+;146.0601:[C9H10NO-2H]+;148.0769:[C9H10NO]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C11H12N]+;160.1136:[C11H12N+H]+H+;162.0913:[C10H11NO]+H+;168.0814:[C12H10N]+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C12H10N+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA GJEOYTHXLPOXHR 381.80846277458375 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 48 55 376 376_CNP0392276 0.8595506485220054
0.9237027155748104 InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18) 1013.0;1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C][N][C]1[O];87.0644:[C]1[C][C][N][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]=O)[C]1;98.0491:[C]1[C][C]N([C]=O)[C]1;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]N([C]=O)[C]1[O];115.0544:[C]1[C][C]N([C]=O)[C]1[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1[C][C]N(C([C])=O)[C]1[O];128.0504:[C]1[C][C][N]C1(C(=[N])[O])[O];130.0652:[C]1[C][C][N]C1(C(=[N])[O])[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]N(C([C][C])=O)[C]1[O];143.0857:[C]1[C][C][N]C1(C(=N[C])[O])[O];144.0821:[C]1[C][C][N]C1(C(=N[C])[O])[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]N2C([C]N=[C]C12[O])=O;152.0592:[C]1[C][C]N2C([C]N=[C]C12[O])=O;153.0674:[C]1[C][C]N2C([C]N=[C]C12[O])=O;158.0963:[C]1[C][C][N]C1(C(=N[C][C])[O])[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]N2C([C]([C])N=[C]C12[O])=O;169.0614:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0692:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0966:[C]1[C][C]N2[C][C]([C])N=C(C12[O])[O];197.1078:[C]1[C][C]N(C([C][C][c][c])=O)C1([C][O])[O];215.1185:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C]C3([C]=N2)[O])=O 260.116092372 CNP0206829 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H8NO2]+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ZNFLWFXFHVQUPK 367.7420702458401 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0206829 0.9934969083356942
0.9237027155748104 InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1013.0;1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C][N][C]1[O];87.0644:[C]1[C][C][N][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]N([C]1[O])[C]=O;115.0544:[C]1[C][C]N([C]1[O])[C]=O;117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1[C][C](C(=[N])[O])[N][C]1[O];130.0652:[C]1[C][C](C(=[N])[O])[N][C]1[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]N([C]1[O])C([C][C])=O;143.0857:[C]1[C][C](C(=N[C])[O])[N][C]1[O];144.0821:[C]1[C][C](C(=N[C])[O])[N][C]1[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];152.0592:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0674:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];158.0963:[C]1[C][C](C(=N[C][C])[O])[N][C]1[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0614:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0692:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0966:[C]1[C][C]2C(=N[C]([C])[C]N2[C]1[O])[O];197.1078:[C]1[C][C]([C][O])N([C]1[O])C([C][C][c][c])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C]([C][C][C]3)C(=N2)[O])=O 260.116092372 CNP0427340 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA BAMJSSRCISLLPC 367.7420702458401 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0427340 0.9856810429502918
0.9113211259400908 InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1639.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][C][N]1;69.056:[C]1[C][C][C][N]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C]([C][N]1)[O];87.0644:[C]1[C][C]([C][N]1)[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C][C]N1[C]=O;98.0491:[C]1[C][C][C]N1[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]([C]N1[C]=O)[O];115.0544:[C]1[C][C]([C]N1[C]=O)[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];130.0652:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]([C]N1C([C][C])=O)[O];143.0857:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];144.0821:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];152.0592:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];153.0674:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];158.0963:[C]1[C][C]([C](C(=N[C][C])[O])[N]1)[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C][C]2C(=N[C]([C])C(N12)=O)[O];169.0614:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0692:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0966:[C]1[C][C]([C]2C(=N[C]([C])[C]N12)[O])[O];197.1078:[C]1[C][C]([C]([C][O])N1C([C][C][c][c])=O)[O];215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]2[C]N([C][C])[C]C(=N2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0209345 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA MZGYUVNMCYKVFH 362.812744686401 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 46 55 376 376_CNP0209345 0.9849110135816994
0.9113211259400908 InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1639.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1([C][C][N][C]1)[O];87.0644:[C]1([C][C][N][C]1)[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1([C][C]N([C]1)[C]=O)[O];115.0544:[C]1([C][C]N([C]1)[C]=O)[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.0652:[C]1([C][C](C(=[N])[O])[N][C]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1([C][C]N([C]1)C([C][C])=O)[O];143.0857:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];144.0821:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];152.0592:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0674:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];158.0963:[C]1([C][C](C(=N[C][C])[O])[N][C]1)[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0614:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0692:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0966:[C]1([C][C]2C(=N[C]([C])[C]N2[C]1)[O])[O];197.1078:[c]([c])[C][C]C(N1[C][C]([C][C]1[C][O])[O])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]2[C]N([C])[C]([C])C(=N2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0228223 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA PYQJYHACQOBZLF 362.812744686401 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 46 55 376 376_CNP0228223 1.0
0.8696780518373697 InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) 1530.0;1530.0;1630.0;653.0;696.0;796.0;1773.0;896.0;696.0;1248.0;1224.0;1937.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1529.0;1629.0;1729.0;1573.0;708.0;1631.0;348.0;348.0;448.0;1784.0;2167.0;305.0;1585.0;1585.0;1685.0;1773.0;1685.0;1225.0;1225.0;2068.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C][C][c][c][n];69.056:[C][C][c][c][n];70.0655:[C][C][c][c][n];71.0369:[C][C]C(=[N])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C][C]C(=N[C][C])[O];98.0491:[C][C]C(=N[C][C])[O];103.0547:[C]([C]C(=[N])[O])[C][O];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0457:[C]([C]c1[c]n[c][c]1)[N];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:[C]([C][C]=N[C])C(=O)[O];115.0544:[C]([C][C]=N[C])C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C]C(=N[C])[O])[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1[c]c([C][C])[c]n1;120.0813:[c]([c])c1[c]c([C][C])[c]n1;121.0846:[c]([c])c1[c]c([C][C])[c]n1;124.0648:[C][C]C(=N[C][C][c][c])[O];126.0433:[C]([C][C]=N[C][C])C(=O)[O];128.0504:[c]1[c][c]c(c([C][C])[c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C]C(=N[C])[O])C(=O)[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[C]([C][C]=N[C][C][c])C(=O)[O];143.0857:[C]([C]C(=N[C][C][c])[O])[C][O];144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0518:[C]([C][C]=N[C][C][c][c])C(=O)[O];152.0592:[C]([C][C]=N[C][C][c][c])C(=O)[O];153.0674:[C]([C][C]=N[C][C][c][c])C(=O)[O];162.0913:[c]1[c][c]c([c][C][C]N=[C][O])[c][c]1;168.0814:[C]([C][C]=N[C][C][c][c][n])C(=O)[O];169.0614:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0692:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0966:[C]([C]C(=N[C][C][c][c][n])[O])[C][O];197.1078:[c]1[c][c]c2c([C][C]N=[C][C][C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C]N=[C][C][C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;234.1356:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;243.1129:[c]1[c][c]c2c([C][C]N=[C][C][C]C(=O)[O])[c]nc2[c]1 260.116092372 CNP0314489 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C7H8NO2+2H]+H+;143.0857:[C7H10NO2+2H]+H+;144.0821:[C10H10N]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA FMXUSNAWMLGDCZ 346.23391469735424 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 45 55 376 376_CNP0314489 0.8303642094704436
0.8619953107335724 InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3 970.0;970.0;1070.0;665.0;1070.0;1170.0;1148.0;1013.0;1070.0;958.0;1353.0;696.0;796.0;1396.0;1396.0;1496.0;1596.0;1113.0;753.0;1539.0;1439.0;610.0;710.0;1158.0;796.0;696.0;1256.0;1156.0;1056.0;1201.0;1608.0;1713.0;1068.0;653.0;753.0;1268.0;1408.0;1508.0;1451.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][N][C][C]1;69.056:[C]1[C][N][C][C]1;70.0655:[C]1[C][N][C][C]1;71.0369:C([C])([N][C])=O;86.0603:[C]1[C][N][C][C]1[O];87.0644:[C]1[C][N][C][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C]N([C][C]1)[C]=O;96.0686:[C]1([C][N][C][C]1)[N][C];98.0491:[C]1[C][N][C][C]1O[C];104.0588:[c]1[c][c][c]c([c]1)[C][N];114.0557:[C]1[C]N([C])C([C]O1)=O;115.0544:[C]1[C]N([C])C([C]O1)=O;117.0571:[c]1[c][c][c]c([c]1)[C][N][C];118.0654:[c]1[c][c][c]c([c]1)[C][N][C];119.0721:[c]1[c][c][c]c([c]1)[C][N][C];120.0813:[c]1[c][c][c]c([c]1)[C][N][C];124.0648:[C]1([C]N([C][C]1)[C]=O)[N][C];126.0433:[C]1([C])[C]N([C])C([C]O1)=O;130.0652:[c]1[c][c][c]c([c]1)[C]N([C])[C];132.0807:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.0691:[C]1([C])[C]([C])O[C]C(N1[C])=O;143.0857:[C]1([C])[C]([C])O[C]C(N1[C])=O;144.0821:[C]1([C][N])[C]N([C])C([C]O1)=O;146.0601:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;148.0769:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;151.0518:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;152.0592:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;153.0674:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;158.0963:[C]1([C]N([C][C]1O[C])[C]=O)[N][C];160.1136:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;162.0913:[c]([c])[c]c([c][c])C(N([C][C])[C])=O;168.0814:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;169.0614:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0692:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0966:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;187.1235:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];188.1267:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];215.1185:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])[C])=O;216.1219:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];217.1237:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];233.1291:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;234.1356:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;243.1129:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])C([C])=O)=O 260.116092372 CNP0004170 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;91.0552:[C7H5+H]+H+;96.0455:[C5H6NO]+;96.0686:[C5H9N2-H]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;130.0652:[C9H9N-H]+;132.0807:[C9H9N]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H11N2O2+2H]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C7H8N2O3+H]+H+;170.0966:[C8H11N2O2+2H]+H+;187.1235:[C12H14N2]+H+;188.1267:[C12H14N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA RIQQZEDGZCWTSP 343.1752822271497 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0004170 0.7969774066210383
0.8510911554183379 InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19) 653.0;653.0;753.0;1325.0;753.0;713.0;1326.0;808.0;908.0;305.0;1291.0;405.0;1672.0;1772.0;1673.0;665.0;348.0;348.0;448.0;973.0;1786.0;2069.0;1837.0;1937.0;1785.0;1685.0;1585.0;2168.0;1685.0;2549.0;1325.0;2068.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;98.0491:[C][C][C]N=C([C])[O];103.0547:[C]([C][C][N])C(=O)[O];104.0588:[c]1[c][c]c([c][c])[c][c]1;114.0557:[C]([C][C]N=[C])C(=O)[O];115.0544:[C]([C][C]N=[C])C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C][C]N=[C][O])[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1c([c])[c][c]n1[C];120.0813:[c]([c])c1c([c])[c][c]n1[C];124.0648:[C]([C])N=C([C]n[c][c])[O];126.0433:[C]([C][C]N=[C][C])C(=O)[O];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C][C]N=[C][O])C(=O)[O];132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0691:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;143.0857:[C]([C][C]N=[C][C][n])C(=O)[O];144.0821:[C]([C][C]N=C([C][n])[O])[C][O];146.0601:[c]([c])c1c([c])[c][c]n1[C][C][O];148.0769:[c]([c])c1c([c])[c][c]n1[C][C][O];151.0518:[C]([C][C]N=[C][C]n[c])C(=O)[O];152.0592:[C]([C][C]N=[C][C]n[c])C(=O)[O];153.0674:[C]([C][C]N=[C][C]n[c])C(=O)[O];158.0963:[C]([C][C]N=C([C]n[c])[O])[C][O];168.0814:[C]([C][C]N=[C][C]n[c][c])C(=O)[O];169.0614:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0692:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0966:[C]([C][C]N=C([C]n[c][c])[O])[C][O];197.1078:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C])c2[c]1;198.1141:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C])c2[c]1;215.1185:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;216.1219:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;233.1291:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];234.1356:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];243.1129:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C]C(=O)[O])c2[c]1 260.116092372 CNP0396898 C14H16N2O3 71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H5+H]+H+;98.0491:[C5H9NO-H]+;103.0547:[C4H7NO2+H]+H+;104.0588:[C8H6+H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H8NO2]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C6H10N2O2+H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H10N2O3-H]+;170.0692:[C7H11N2O3-H]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA UZJHKVVBDHHAQP 338.83414889248024 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 39 55 376 376_CNP0396898 0.7875457771006519
0.8389726139715866 InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3 710.0;610.0;610.0;1070.0;1422.0;1553.0;710.0;610.0;1015.0;1001.0;2034.0;958.0;1058.0;1058.0;1158.0;1877.0;1877.0;1977.0;1058.0;1934.0;1201.0;1001.0;1058.0;1101.0;958.0;1058.0;753.0;970.0;1170.0;1201.0;1101.0;1001.0;710.0;1553.0;1422.0;1113.0;1001.0;1001.0;1496.0;970.0;1070.0;1170.0;610.0;710.0;360.0 2 68.05:C(=[C])([C])[C][n];69.056:C(=[C])([C])[C][n];70.0655:C(=[C])([C])[C][n];71.0369:[C][C]nc=O;86.0603:[C]([C])[C]nc=O;91.0552:[c]1[c][c]c([c][c]1)[c];96.0455:C(=[C])([C])[C]nc=O;98.0491:C(=[C])([C])[C]nc=O;103.0547:[C]([C]nc([n])=O)[O];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C]nc([c][c])=O)[O];115.0544:[C]([C]nc(n[C])=O)[O];117.0571:[C]([C]nc(n[C])=O)[O];117.0724:[C]([C]nc(n[C])=O)[O];118.0654:[C]([C]nc(n[C])=O)[O];119.0721:[c]([c])c([c])n[C]C(=[C])[C];120.0813:[c]([c])c([c])n[C]C(=[C])[C];121.0846:[c]([c])c([c])n[C]C(=[C])[C];124.0648:C(=[C])([C])[C]nc(n[C])=O;126.0433:[C]([C]nc(c([c])[c])=O)[O];128.0504:[c]1[c][c][c]c([c]1)n[C][C]=[C];130.0652:[c]1[c][c][c]c([c]1)n[C][C]=[C];131.0498:[C]([C]n(c=O)c([n])=O)[O];132.0807:[c]1[c][c][c]c([c]1)n[C][C]=[C];141.0691:[C]([C]nc(n[C][C]=[C])=O)[O];143.0857:[C]([C]nc(n[C][C]=[C])=O)[O];144.0821:[c]1[c][c][c]c([c]1)n[C]C(=[C])[C];146.0601:[c]1[c][c]c([c][c]1)c(n[C][C])=O;148.0769:[c]1[c][c]c([c][c]1)c(n[C][C])=O;151.0518:C(=[C])([C])[C]nc(n([C])c=O)=O;152.0592:C(=[C])([C])[C]nc(n([C])c=O)=O;153.0674:C(=[C])([C])[C]nc(n([C])c=O)=O;158.0963:[C]([C]nc(n[C]C(=[C])[C])=O)[O];160.1136:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])[c];162.0913:[c]1[c][c]c(c([c]1)n[C][C][C])c=O;168.0814:[C][C]n(c=O)c(n[C]C(=[C])[C])=O;169.0614:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0692:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0966:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];215.1185:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;216.1219:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;217.1237:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;233.1291:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;234.1356:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;243.1129:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n([C][C])c2=O)=O 260.116092372 CNP0207915 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C3H5N2O2+H]+H+;104.0588:[C7H6N]+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C4H7N2O2]+;117.0571:[C4H7N2O2+H]+H+;117.0724:[C4H7N2O2+H]+H+;118.0654:[C4H7N2O2+2H]+H+;119.0721:[C8H9N]+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H6NO2+H]+H+;128.0504:[C9H8N-2H]+;130.0652:[C9H8N]+;131.0498:[C4H5N2O3+H]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C10H11N-H]+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H12N2O2+H]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA IOQVDNZHHNZPMB 334.009547378545 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 45 55 376 376_CNP0207915 0.7740939703318058
0.835586685379527 InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3 1629.0;1729.0;653.0;1422.0;1584.0;1684.0;958.0;710.0;665.0;665.0;765.0;1060.0;765.0;665.0;665.0;765.0;865.0;853.0;405.0;1158.0;1001.0;1101.0;405.0;1056.0;1044.0;960.0;1224.0;1224.0;1324.0;1013.0;1213.0;696.0;1213.0;1113.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[c]([c])c([c])[N];69.056:[c]([c])c([c])[N];71.0369:C([C])([N][C])=O;86.0603:C([C])([N][C][C])=O;91.0552:[c]([c][c])c([c])[C][C];93.0698:[c]([c][c])c([c])[C][C];96.0455:C([C])([N][C][C]=[C])=O;98.0491:C1(=[C]C([N][C]1)=O)[N];103.0547:[c]1[c][c][c][c]c1[C][C];104.0588:[c]1[c][c][c][c]c1[C][C];105.0712:[c]1[c][c][c][c]c1[C][C];114.0557:C([C])(N([C])C([C])=O)=O;117.0571:[c]1[c][c]c([c]c1[C][C])[N];118.0654:[c]1[c][c]c([c]c1[C][C])[N];119.0721:[c]1[c][c]c([c]c1[C][C])[N];120.0813:[c]1[c][c]c([c]c1[C][C])[N];121.0846:[c]1[c][c]c([c]c1[C][C])[N];124.0648:[c]1[c][c]c([c]c1[C][O])[N];126.0433:C([C])(N1[C][C]=[C]C1=O)=O;128.0504:C([C])([N]C([C]=[C][N])=O)=O;130.0652:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];132.0807:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];141.0691:C([C])(N1[C]C(=[C]C1=O)[N])=O;144.0821:[c]1[c][c]c([c]c1[C][C])[N][C]=[C];146.0601:[c]1[c][c]c([c]c1[C][O])[N][C]=[C];148.0769:[c]1[c][c]c([c]c1[C]([C])[O])[N][C];151.0518:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;152.0592:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;153.0674:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;158.0963:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C];160.1136:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C];162.0913:[c]1[c][c]c([c]c1[C]([C])[O])[N][C]=[C];169.0614:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;170.0692:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;215.1185:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;216.1219:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;217.1237:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;233.1291:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;234.1356:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;243.1129:[c]1[c][c]c([c]c1[C][C])[N]C2=[C]C(N([C]2)C([C])=O)=O 260.116092372 CNP0230047 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H5NO+2H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H6NO]+;98.0491:[C4H4N2O+H]+H+;103.0547:[C8H7]+;104.0588:[C8H7]+H+;105.0712:[C8H7+H]+H+;114.0557:[C5H6NO2+H]+H+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C5H5N2O2+2H]+H+;130.0652:[C9H8N]+;132.0807:[C9H8N+H]+H+;141.0691:[C6H7N2O2+H]+H+;144.0821:[C10H9N]+H+;146.0601:[C9H8NO]+;148.0769:[C9H10NO]+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H11NO]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA IOOVCVVRAYMRPB 332.66155048608834 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0230047 0.7793294452693664
0.8216855980252377 InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3 1213.0;1113.0;1013.0;1013.0;1013.0;1013.0;1268.0;1068.0;1201.0;1572.0;1934.0;348.0;348.0;908.0;1529.0;1529.0;1629.0;1729.0;1945.0;908.0;708.0;808.0;1574.0;1529.0;765.0;765.0;348.0;448.0;1889.0;1989.0;1325.0;448.0;2284.0;1225.0;765.0;665.0;665.0;665.0;765.0;820.0 2 68.05:[C]([C])[N][C][C];69.056:[C]([C])[N][C][C];70.0655:[C]([C])[N][C][C];71.0369:[C]([C])[N][C]=O;86.0603:[C]([C])[N][C][C][O];87.0644:[C]([C])[N][C][C][O];96.0455:[C]([C])N([C][C])[C]=O;98.0491:[C]([C])N([C][C])[C]=O;103.0547:[C]([C])[N]C(=O)O[C];104.0588:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];114.0557:[C]([C])N1[C][C]OC1=O;115.0544:[C]([C])N1[C][C]OC1=O;117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0654:[C][C]c1[c]nc([c])c1[c];119.0721:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];124.0648:[C]([C][c][c])N([C][C])[C]=O;126.0433:[c]1[c][c][c]c2c([C])[c]nc12;128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[c]1[c]c([c]c([c][c])[c]1)O[C];132.0807:[c]([c])c1c([c])c([C][C])[c]n1;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0769:[c]1[c]c([c]c2[c][c]nc12)O[C];151.0518:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];152.0592:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];153.0674:[C]([C][c][c][n])N1[C][C]OC1=O;162.0913:[c]1[c]c([c]c2c([C])[c]nc12)O[C];168.0814:[C]([C][c][c]n[c])N([C])C(=O)O[C];187.1235:[c]1[c][c][c]c2c([C][C][N][C][C])[c]nc12;215.1185:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];216.1219:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];217.1237:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];233.1291:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];234.1356:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];243.1129:[c]1[c]c([c]c2c([C][C]N([C][C])[C]=O)[c]nc12)O[C] 260.116092372 CNP0363395 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;131.0498:[C9H7O]+;132.0807:[C9H9N]+H+;141.0691:[C10H8N-H]+;144.0821:[C10H8N+H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;187.1235:[C12H12N2+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA AKBXFRVVQCIDHE 327.1272865328277 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;187.1235_249.8;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0363395 0.7771356684645921
0.8182214510542378 InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18) 1225.0;1125.0;1025.0;1058.0;305.0;305.0;1990.0;1890.0;1890.0;1529.0;1834.0;896.0;1529.0;1629.0;1729.0;1889.0;1325.0;753.0;653.0;1834.0;853.0;1191.0;2550.0;1729.0;2285.0;1944.0;1944.0;1268.0;1168.0;348.0;448.0;1651.0;1596.0;2144.0;360.0 2 68.05:[C][C][N][C][C];69.056:[C][C][N][C][C];70.0655:[C][C][N][C][C];71.0369:[C]([C][N])O[C];86.0603:[C]1[C][N][C][C]O1;87.0644:[C]1[C][N][C][C]O1;96.0455:[C]([C][N][C][c][c])[O];96.0686:[C][C][N][C][c][c][n];98.0491:[C]([C][N][C][c][c])[O];104.0588:c1([c]nc([c])c1[c])[C];105.0457:c1([c]n[c]c1[c])[C][N];117.0571:[c]1[c][c][c]c2c1[c][c]n2;118.0654:[c]([c])c1c([c]nc1[c])[C];119.0721:[c]([c])c1c([c]nc1[c])[C];120.0813:[c]([c])c1c([c]nc1[c])[C];121.0846:[C][C][N][C]c1[c]n[c][c]1;124.0648:[C]1[C]N([C][C]O1)[C][c][c];128.0504:[c]1[c][c][c]c2c1c([c]n2)[C];130.0652:[c]1[c][c][c]c2c1c([c]n2)[C];131.0498:[c]([c])c1c([c]nc1[c])[C][N];132.0807:[c]1[c][c][c]c2c1c([c]n2)[C];146.0601:[c]1[c]c([c]c2c1[c][c]n2)[C][O];148.0769:[C]1[C]N([C][C]O1)[C]c([c])[c][c];151.0518:[c]([c]c1[c]c([c]n1)[C])C(=O)[O];162.0913:[c]([c])[c]c([c])[C]N([C])[C][C]O[C];187.1235:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];188.1267:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];197.1078:[c]1[c][c][c]c2c1c([c]n2)[C]N([C][C])[C][C];198.1141:[c]1[c][c][c]c2c1c([c]n2)[C]N([C][C])[C][C];215.1185:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;216.1219:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;217.1237:[c]1[c]c([c]c2c1c([c]n2)[C]N([C])[C][C])[C][O];233.1291:[c]1[c]c([c]c2c1c([c]n2)[C][N][C][C]O[C])[C][O];234.1356:[C][C]N([C][C])[C]c1[c]nc([c][c]C(=O)[O])c1[c];243.1129:[c]1[c]c([c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3)[C]=O 260.116092372 CNP0397315 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;104.0588:[C7H6N]+;105.0457:[C6H5N2]+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H8N2]+H+;124.0648:[C7H11NO-H]+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H7N2]+;132.0807:[C9H7N+2H]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H6NO2+2H]+H+;162.0913:[C10H13NO-H]+;187.1235:[C12H15N2]+;188.1267:[C12H15N2]+H+;197.1078:[C13H15N2-2H]+;198.1141:[C13H15N2-H]+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA PGNDNJYNINUQIJ 325.7481495472245 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;105.0457_5.4;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;162.0913_5.0;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 35 55 376 376_CNP0397315 0.7723637201658322
0.8151142256499374 InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18) 1144.0;1044.0;1044.0;1113.0;1256.0;1539.0;1156.0;1573.0;1056.0;796.0;1877.0;1977.0;796.0;696.0;1877.0;796.0;1877.0;1572.0;2077.0;1672.0;1785.0;1156.0;1056.0;1256.0;1672.0;1977.0;1013.0;2121.0;1213.0;696.0;1877.0;2241.0;2141.0;1325.0;1977.0;2184.0;1101.0;1001.0;2284.0;348.0;448.0;1596.0;2167.0;360.0 2 68.05:[C]([C])[N][C][C];69.056:[C]([C])[N][C][C];70.0655:[C]([C])[N][C][C];71.0369:[C]([C][C]=O)[N];86.0603:[C]([C][C]=O)[N][C];87.0644:[C]([C][C][O])[N][C];96.0455:[C]([C])[N][C][C][C]=O;96.0686:[C]1[C][c]c([C][N]1)[n];98.0491:[C]([C])[N][C][C][C]=O;103.0547:[C]([C]C(=O)[O])[N][C];104.0588:[C][C]c1[c]c([c])n[c]1;105.0457:[C]([C]c1[c][c]n[c]1)[N];114.0557:[C]([C])[N][C][C]C(=O)[O];115.0544:[C]([C])[N][C][C]C(=O)[O];117.0571:[C][C]c1c([c])c([c])n[c]1;117.0724:[C]([C])[N][C][C]C(=O)[O];118.0654:[C][C]c1c([c])c([c])n[c]1;119.0721:[C]1[C]c2[c][c]nc2[C][N]1;120.0813:[C][C]c1c([c])c([c])n[c]1;121.0846:[C]1[C]c2[c][c]nc2[C][N]1;124.0648:[C]1[C][c][c][C]([C][C]=O)[N]1;126.0433:[c]1[c][c][c]c2c([C])[c]nc12;128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]1[C]c2[c]c([c])nc2[C][N]1;132.0807:[c]([c])c1c([c])c([C][C])[c]n1;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;143.0857:[C]([C]C(=O)[O])(c([c])[n])[N][C];144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0769:[C][C]c1c([c][c]O[C])[c]n[c]1;151.0518:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];152.0592:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];153.0674:[C]1[C][c]c([C]([C]C(=O)[O])[N]1)[n];162.0913:[C][C]c1c([c][c]O[C])c([c])n[c]1;168.0814:[C]([C])[N][C]([C]C(=O)[O])[c]n[c][c];169.0614:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];170.0692:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];197.1078:[C]([C][c][c][c][c]O[C])[N][C][C]C(=O)[O];215.1185:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1219:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];233.1291:[c]1[c]c([c]c2c([C])c([C]([C][C][O])[N])nc12)O[C];234.1356:[C]1[C]c2c([c][c]O[C])c([c])nc2[C]([C][C][O])[N]1;243.1129:[c]1[c]c([c]c2c3[C][C][N][C]([C][C]=O)c3nc12)O[C] 260.116092372 CNP0274959 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H7N2]+H+;98.0491:[C5H7NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H7N]+;117.0724:[C5H9NO2+H]+H+;118.0654:[C8H7N]+H+;119.0721:[C7H7N2]+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H7N2+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C9H5N-H]+;128.0504:[C9H5N]+H+;130.0652:[C9H5N+2H]+H+;131.0498:[C8H8N2-H]+;132.0807:[C9H8N+H]+H+;141.0691:[C10H7N]+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H7N+2H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H9NO]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C11H8NO-H]+;170.0692:[C11H8NO]+;197.1078:[C10H13NO3+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA WGEZCJVHMGEZOR 324.511109227183 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0274959 0.7823894787554556
0.8099247254798632 InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18) 1977.0;2077.0;917.0;1017.0;653.0;2185.0;1001.0;1265.0;753.0;1465.0;1265.0;1365.0;1265.0;1265.0;1365.0;1465.0;1672.0;961.0;1058.0;1013.0;908.0;1158.0;958.0;1277.0;1477.0;1113.0;1013.0;1013.0;908.0;696.0;653.0;1291.0;1353.0;1453.0;2342.0;1661.0;1661.0;1761.0;1018.0;2167.0;360.0 2 68.05:[c]([c])[c][C][N];69.056:[c]([c])[c][C][N];71.0369:[C]([C])N=[C][O];87.0644:[C]([C])N=C([N])[O];91.0552:[c]1[c][c][c]c([c]1)[C];96.0455:[c]([c])[c][C][N][C][O];98.0491:C([C])(=[C])N=C([N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][N];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]([C])OC([C][C][N])=O;115.0544:[C]([C])OC([C][C][N])=O;117.0571:[c]1[c][c][c]c([c]1)[C]([C])[N];118.0654:[c]1[c][c][c]c([c]1)[C]([C])[N];119.0721:[c]1[c][c][c]c([c]1)[C]([C])[N];120.0813:[c]1[c][c][c]c([c]1)[C]([C])[N];124.0648:C1([C])=[C][C]([c])[N]C(=N1)[O];126.0433:[C]([C])OC([C]=C([C])[N])=O;128.0504:[c]1[c][c][c]c([c]1)[C][C]=[C][C];131.0498:[c]1[c][c][c]c([c]1)[C][N][C]=[N];141.0691:C1([C])=C([C][N]C(=N1)[O])[C]=O;143.0857:[C]([C])OC(C(=[C][C])[C][N])=O;144.0821:[c]1[c][c][c]c([c]1)[C]([C]=[C][C])[N];146.0601:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[N];148.0769:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[N];151.0518:[C]([C])OC([C]=C([C])N=[C][N])=O;152.0592:[C]([C])OC([C]=C([C])N=[C][N])=O;153.0674:[C]([C])OC([C]=C([C])N=[C][N])=O;168.0814:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0614:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0692:[C]([C])OC([C]=C([C])N=C([N])[O])=O;170.0966:[C]([C])O[C]C1=C([C])N=C([N][C]1)[O];187.1235:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1267:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;197.1078:[C]([C])OC(C(=[C][C])[C]([c][c])[N][C][O])=O;215.1185:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];216.1219:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];217.1237:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];233.1291:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;234.1356:[C]([C])O[C]C1=C([C])N=C([N][C]1c([c][c])[c][c])[O];243.1129:[C]([C])OC(C1=C([C])N=[C][N][C]1c2[c][c][c][c][c]2)=O 260.116092372 CNP0030777 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C7H6]+H+;96.0455:[C5H5NO]+H+;98.0491:[C4H5N2O]+H+;103.0547:[C8H6]+H+;104.0588:[C7H7N-H]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;131.0498:[C8H6N2]+H+;141.0691:[C6H6N2O2+2H]+H+;143.0857:[C7H10NO2+2H]+H+;144.0821:[C10H10N]+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C7H10N2O3]+;170.0966:[C8H11N2O2+2H]+H+;187.1235:[C13H14O]+H+;188.1267:[C13H14O+H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H15N2O]+;216.1219:[C13H15N2O]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA URMNHHAUVFEMIG 322.4450792113497 68.05_91.6;69.056_6.4;71.0369_4.9;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 41 55 376 376_CNP0030777 0.7779470906309959
0.8087791324345579 InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3 1354.0;1254.0;1254.0;859.0;511.0;611.0;1509.0;2099.0;1101.0;1061.0;1309.0;959.0;1509.0;2199.0;1058.0;859.0;959.0;1059.0;1013.0;1935.0;1266.0;1001.0;1101.0;1201.0;859.0;959.0;1156.0;1056.0;1056.0;753.0;511.0;1439.0;1044.0;1044.0;1539.0;1191.0;1291.0;2200.0;1303.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[C]([C])([C])n[c];69.056:[C]([C])([C])n[c];70.0655:[C]([C])([C])n[c];71.0369:[C]([C])nc=O;86.0603:[C]([C])([C])nc=O;87.0644:[C]([C])([C])nc=O;91.0552:[c]1[c][c]c([c][c]1)[c];96.0455:[C]([C])([C])nc([c])=O;96.0686:[C]([C])([C])nn[c][C];98.0491:[C]([C])([C])n(c=O)[n];103.0547:[c]1[c][c]c([c][c]1)[c][C];104.0588:[c]1[c][c]c([c][c]1)[c][n];105.0712:[c]1[c][c]c([c][c]1)[c][C];114.0557:c([C]C(=O)O[C])([c])[n];115.0544:[c]([C]C(=O)O[C])n[n];117.0571:[c]1[c][c]c([c][c]1)c([C])[n];118.0654:[c]1[c][c]c([c][c]1)c([C])[n];119.0721:[c]1[c][c]c([c][c]1)c([C])[n];124.0648:[C]([C])([C])nn[c][C][C]=O;126.0433:[c][c]c([C]C(=O)O[C])[n];131.0498:[c]1[c][c]c(c([c]1)c=O)[c][C];141.0691:[C]([C])nn[c][C]C(=O)O[C];143.0857:[C]([C])nn[c][C]C(=O)O[C];144.0821:[C]([C])nn[c][C]C(=O)O[C];146.0601:[c]1[c][c][c]c([c]1)c(n[C][C])=O;148.0769:[c]1[c][c][c]c([c]1)c(n[C][C])=O;151.0518:[C]([C])([C])n(c=O)n[c][C][C]=O;152.0592:[C]([C])([C])n(c=O)n[c][C][C]=O;153.0674:[C]([C])([C])n(c=O)n[c][C][C]=O;158.0963:[C]([C])([C])nn[c][C]C(=O)O[C];162.0913:[c]1[c][c][c]c([c]1)c(n[C]([C])[C])=O;168.0814:[C]([C])([C])n(c=O)n[c][C][C]O[C];169.0614:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0692:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0966:[C]([C])([C])n(c=O)n[c][C][C]O[C];187.1235:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];188.1267:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];197.1078:[C]([C])([C])nc([c][c][c][C]C(=O)O[C])=O;215.1185:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C])=O;216.1219:[c]1[c][c]c([c][c]1)c([C][C]O[C])nn[C]([C])[C];217.1237:[c]1[c][c]c([c][c]1)c([C][C]O[C])nn[C]([C])[C];233.1291:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];234.1356:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];243.1129:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C]O[C])=O 260.116092372 CNP0399999 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H9N2-H]+;98.0491:[C4H7N2O-H]+;103.0547:[C8H6]+H+;104.0588:[C7H4N+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C4H5N2O2+H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;124.0648:[C6H8N2O]+;126.0433:[C6H5NO2+2H]+H+;131.0498:[C9H6O]+H+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H11NO]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA FTWSOKFPLTVJKV 321.9889987527385 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0399999 0.7653051421763366
0.7907863235658673 InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15) 980.0;1013.0;958.0;577.0;620.0;653.0;1037.0;1278.0;720.0;753.0;1061.0;677.0;577.0;677.0;1080.0;1037.0;937.0;1137.0;620.0;1001.0;620.0;653.0;577.0;1563.0;1256.0;1125.0;653.0;753.0;1082.0;1025.0;1013.0;1013.0;925.0;796.0;1013.0;1113.0;653.0;653.0;753.0;360.0 2 68.05:[C][C][C]=N[C];69.056:[C]([C])[N][C][C];70.0655:[C][C][C][N][C];71.0369:[C][C]C(=[N])[O];86.0603:[C][C]C(=N[C])[O];87.0644:[C]([C])[N][C][C][O];96.0455:[C][C][N]C([C][C])=O;96.0686:[C]([C][C][N][C][C])[N];98.0491:[C]([C])N=C([C][C])[O];103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][C][O])S[C];114.0557:[C]([C][N]C([C][C])=O)[O];115.0544:[C]([C][N]C([C][C])=O)[O];117.0724:[C]([C][N]C([C][C])=O)[O];124.0648:[C]([C])N([C][C])C([C][C])=O;126.0433:[C]([C][C])N=[C][C][C][S];128.0504:[C]([C][C])N=[C][C][C][S];130.0652:[C]([C][C])N=[C][C][C][S];131.0498:[C]([C])N=C([C][C][S])[O];141.0691:[C]([C][C][N][C]=O)N=C([C])[O];143.0857:[C]([C])N([C][C][O])C([C][C])=O;144.0821:[C]([C][C][N][C][C][O])N=[C][O];146.0601:[C]([C][C])N=C([C][C][S])[O];148.0769:[C]([C]N([C])[C][C][C][S])[O];152.0592:[C]([C][C]N([C][C])[C]=O)N=[C][O];153.0674:[C]([C][C][N]C([C][C])=O)N=[C][O];158.0963:[C]([C][C][N][C][C][O])N=C([C])[O];160.1136:[C]([C][C][N][C][C][O])N=C([C])[O];162.0913:[C]([C][C][N])N=C([C][C][S])[O];168.0814:[C]([C][C][N]C([C][C])=O)N=C([C])[O];169.0614:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0692:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0966:[C]([C][C][N]C([C][C])=O)N=C([C])[O];188.1267:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];215.1185:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];216.1219:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];217.1237:[C][C][C]N([C][C][O])C([C][C]S[C][C])=O;233.1291:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];234.1356:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];243.1129:[C]1[C][C]N([C][C])C([C][C]S[C][C]C(=N1)[O])=O 260.1194635 CNP0257217 C11H20N2O3S 68.05:[C4H5N]+H+;69.056:[C4H7N]+;70.0655:[C4H8N]+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H9NO]+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H9NO-H]+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7OS+H]+H+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0724:[C5H9NO2+H]+H+;124.0648:[C7H11NO-H]+;126.0433:[C6H9NS-H]+;128.0504:[C6H9NS]+H+;130.0652:[C6H9NS+2H]+H+;131.0498:[C5H9NOS]+;141.0691:[C6H9N2O2]+;143.0857:[C7H13NO2]+;144.0821:[C6H12N2O2]+;146.0601:[C6H11NOS]+H+;148.0769:[C6H11NOS+2H]+H+;152.0592:[C7H10N2O2-2H]+;153.0674:[C7H11N2O2-2H]+;158.0963:[C7H14N2O2]+;160.1136:[C7H14N2O2+H]+H+;162.0913:[C6H11N2OS+2H]+H+;168.0814:[C8H13N2O2-H]+;169.0614:[C8H11NOS]+;170.0692:[C8H11NOS]+H+;170.0966:[C8H13N2O2]+H+;188.1267:[C8H14N2O3+H]+H+;215.1185:[C10H18N2OS]+H+;216.1219:[C10H18N2OS+H]+H+;217.1237:[C10H19NO2S]+;233.1291:[C10H20N2O2S]+H+;234.1356:[C10H20N2O2S+H]+H+;243.1129:[C11H18N2O2S]+H+ UHFFFAOYSA QJUYPLNHRZTQLP 314.82574950452937 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0724_5.2;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0257217 0.7620141175600487
0.7686778879602127 InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17) 753.0;653.0;653.0;1492.0;1592.0;1506.0;348.0;448.0;796.0;1170.0;696.0;1013.0;1113.0;1213.0;1757.0;1549.0;1421.0;1521.0;1113.0;961.0;1449.0;1070.0;653.0;1101.0;1201.0;1056.0;1256.0;708.0;708.0;808.0;1201.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1804.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:N([C])([C])[C]=O;86.0603:[C]([C])N([C])[C]=O;87.0644:C([C][N][C])(=[N])[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;96.0686:[C]1[C][C][N][C]1[C]=[N];98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]([C])([C][O])N([C])[C]=O;115.0544:C([C]N([C])[C]=O)(=[N])[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[C]1[C][C]N([C]1[C]=[N])[C]=O;126.0433:[C]1[C][C]N([C]1[C][O])[C]=O;128.0504:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;141.0691:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;143.0857:[C]1[C][C][N][C]1C(=N[C][O])[O];144.0821:[C]1[C][C][N][C]1C(=N[C][O])[O];146.0601:[c]1[c][c][c]c([c]1)[C][C](N=[C])[O];148.0769:[c]1[c][c][c]c([c]1)[C][C](N=[C])[O];151.0518:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];152.0592:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];153.0674:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];158.0963:[C]1[C][C][N][C]1C(=N[C]([C])[O])[O];168.0814:[C]1[C][C]N2[C]1[C]=NC([C])(C2=O)[O];169.0614:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0692:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0966:[C]1[C][C]N2[C]1C(=NC([C])([C]2)[O])[O];197.1078:[C]1[C][C]N([C]1[C][O])C([C]([C][c][c])[O])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C]C([C]N2[C][C][C][C]2)([N])[O];233.1291:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C]C2(C(N3[C][C][C][C]3[C]=N2)=O)[O] 260.116092372 CNP0435163 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H4N2O+2H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H5N2+2H]+H+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H4N2O2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H8NO2]+;128.0504:[C5H6N2O2+H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA VXNIFVLSWOZUNG 306.0239978776968 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 42 55 376 376_CNP0435163 0.9373965076779591
0.7370327944005678 InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16) 1409.0;1309.0;1309.0;1001.0;1101.0;1101.0;853.0;1201.0;1001.0;653.0;653.0;1161.0;753.0;653.0;653.0;753.0;708.0;1168.0;1068.0;908.0;1168.0;708.0;808.0;348.0;448.0;1639.0;360.0 2 68.05:[C]([C])[C]([C])[N];69.056:[C]([C])[C]([C])[N];70.0655:[C]([C])[C]([C])[N];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])[C]N=[C][O];87.0644:[C]([C])N=C([N])[O];91.0552:[C]([C][C])S[C];96.0455:[C]([C])[C]([C])N=[C][O];98.0491:[C]([C])[C]([C])N=[C][O];103.0547:[C]([C][C][N])S[C];104.0588:[C]([C][C][N])S[C];105.0457:C([C][N][C][O])(=O)[O];105.0712:[C]([C][C][N])S[C];131.0498:[C]([C])(C(=O)[O])[N]C(=[N])[O];146.0601:[C]([C][C][N]C(=[N])[O])S[C];148.0769:[C]([C][C][N]C(=[N])[O])S[C];168.0814:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];169.0614:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0692:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0966:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];188.1267:[C]([C])[C]N=C([N][C]([C][C])C(=O)[O])[O];197.1078:[C]1[C][C][C]([C]1)N=[C][N][C][C][C]S[C];198.1141:[C]1[C][C][C]([C]1)N=[C][N][C][C][C]S[C];215.1185:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];216.1219:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];233.1291:[C]([C])[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];243.1129:[C]1[C][C][C]([C]1)N=C([N][C]([C][C]S[C])[C]=O)[O] 260.1194635 CNP0390129 C11H20N2O3S 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C4H8S+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H9NS]+;104.0588:[C4H9NS]+H+;105.0457:[C3H4NO3+2H]+H+;105.0712:[C4H9NS+H]+H+;131.0498:[C4H6N2O3]+H+;146.0601:[C5H10N2OS]+;148.0769:[C5H10N2OS+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C7H11N2O3-2H]+;170.0692:[C7H11N2O3-H]+;170.0966:[C8H11N2O2+2H]+H+;188.1267:[C8H13N2O3+2H]+H+;197.1078:[C10H16N2S]+H+;198.1141:[C10H16N2S+H]+H+;215.1185:[C10H18N2OS]+H+;216.1219:[C10H18N2OS+H]+H+;233.1291:[C10H18N2O2S+2H]+H+;243.1129:[C11H18N2O2S]+H+ UHFFFAOYSA KBXYPOGRYCXOFB 293.4255373313235 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;131.0498_5.8;146.0601_17.8;148.0769_17.8;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;243.1129_29.7 27 55 376 376_CNP0390129 0.7405391934106932
0.7358831299827329 InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18) 708.0;708.0;808.0;696.0;348.0;348.0;2020.0;960.0;753.0;1144.0;1244.0;1277.0;1377.0;1477.0;1639.0;2341.0;796.0;1222.0;1422.0;1001.0;1101.0;1772.0;1877.0;1977.0;1113.0;958.0;958.0;1496.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]([C])([C])N=[C];69.056:[C]([C])([C])N=[C];70.0655:[C]([C])([C])N=[C];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];87.0644:[C]([C])([C])N=[C][O];96.0455:[c]([c])[c]n([C])c=O;98.0491:[C]([C])([C])N=C([c])[O];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C])N=C([c][c][O])[O];115.0544:[C]([C])N=C([c][c][O])[O];117.0571:[c]1[c][c]c(c([c]1)n[C])[c];118.0654:[c]1[c][c]c(c([c]1)n[C])[c];119.0721:[c]1[c][c]c(c([c]1)n[C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];124.0648:[c]([c])c(c([c])[c][O])n[C];126.0433:[C]([C])([C])N=C([c][c][O])[O];141.0691:[C]([C])([C])N=C([c]c([n])=O)[O];143.0857:[C]([C])([C])N=C([c]c([n])=O)[O];146.0601:[c]1[c][c]c(c([c]1)n[C])c([c])[O];148.0769:[c]1[c][c]c(c([c]1)n[C])c([c])[O];151.0518:[c]([c])c1[c]c([c]c(n1[C])=O)[O];152.0592:[C]([C])([C])N=C([c]c([c][c])[O])[O];153.0674:[C]([C])([C])N=C([c]c([c][c])[O])[O];168.0814:[C]([C])([C])N=C(c([c])c(n[C])=O)[O];169.0614:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0692:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0966:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];215.1185:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];216.1219:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];217.1237:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];233.1291:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];234.1356:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];243.1129:[c]1[c][c]c2c([c]1)n([C])c(c([c]2)C(=N[C]([C])[C])[O])=O 260.116092372 CNP0345938 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H4NO+H]+H+;98.0491:[C5H8NO]+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H9NO2-H]+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H8N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H6NO2+2H]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA VMLIMYHKBQUIGX 292.96783598870104 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0345938 0.7374253257798339
0.7239129021277808 InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3 970.0;970.0;1070.0;653.0;696.0;796.0;1608.0;1013.0;1070.0;1113.0;1113.0;1213.0;1408.0;1408.0;1508.0;1608.0;1070.0;765.0;970.0;1070.0;1170.0;1449.0;1349.0;765.0;1113.0;1013.0;765.0;1058.0;708.0;1013.0;1013.0;808.0;1496.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][N][C][C]1;69.056:[C]1[C][N][C][C]1;70.0655:[C]1[C][N][C][C]1;71.0369:C([C])([N][C])=O;86.0603:C([C])(N([C])[C])=O;87.0644:C([C])(N([C])[C])=O;91.0552:[c]1[c][c]c([c][c]1)[C];96.0455:[C]1[C]N([C][C]1)[C]=O;96.0686:[C]1([C][N][C][C]1)[N][C];98.0491:[C]1[C]N([C][C]1)[C]=O;114.0557:[C]1[C]N([C][C]1[O])[C]=O;115.0544:[C]1[C]N([C][C]1[O])[C]=O;117.0571:[c]1[c][c]c([c][c]1)[C][N][C];118.0654:[c]1[c][c]c([c][c]1)[C][N][C];119.0721:[c]1[c][c]c([c][c]1)[C][N][C];120.0813:[c]1[c][c]c([c][c]1)[C][N][C];124.0648:C([C])(N1[C][C]([C][C]1)[N])=O;126.0433:C([C])(N1[C][C][C]([C]1)[O])=O;141.0691:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;143.0857:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;144.0821:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;146.0601:[c]1[c][c][c]c([c]1)O[C][C][N][C];148.0769:[c]1[c][c][c]c([c]1)O[C][C][N][C];151.0518:[c]1[c][c]c(c([c]1)[O])C([N][C])=O;152.0592:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;153.0674:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;158.0963:C([C])(N1[C][C]([C]([C]1)[O])[N][C])=O;162.0913:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2;168.0814:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;169.0614:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0692:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0966:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;215.1185:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];216.1219:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];217.1237:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];233.1291:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;234.1356:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;243.1129:[c]1[c][c]c([c][c]1)C(N([C])[C]2[C]N([C][C]2)C([C])=O)=O 260.116092372 CNP0016107 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;96.0686:[C5H9N2-H]+;98.0491:[C5H6NO+H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA NUZPNMPBQNHOQR 288.20228068776726 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0016107 0.7394503440936919
0.7124577074985471 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2649.0;665.0;1048.0;1048.0;1773.0;1572.0;1672.0;305.0;1324.0;1091.0;1091.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1784.0;348.0;348.0;448.0;1148.0;1148.0;810.0;1673.0;1684.0;1784.0;1967.0;1773.0;1224.0;1324.0;1191.0;1291.0;1303.0;2067.0;2167.0;843.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c][c])n[C];71.0369:[C]([C])([C]=O)[N];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c][c]c([c])[c]1;96.0455:[C]([C])[N]C([c][c])=O;98.0491:[C]([C])[N]C([c][c])=O;103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c]c([c])c([c])n1[C];114.0557:[C]([C])(C(=O)O[C])[N][C];115.0544:[C]([C])(C(=O)O[C])[N][C];117.0571:[c]1[c][c][c]c2[c][c]nc12;117.0724:[C]([C])(C(=O)O[C])[N][C];118.0654:[c]1[c][c][c]c2[c][c]nc12;119.0721:[c]([c])c1c([c][c]n1[C])[c];120.0813:[c]([c])c1c([c][c]n1[C])[c];124.0648:[c][c]c([c])C([N][C][C])=O;126.0433:[C]([C])([C]=O)[N]C([c][c])=O;130.0652:[c]1[c][c][c]c2[c][c]n([C])c12;131.0498:[C]([C])(C(=O)O[C])[N][C]=O;132.0807:[c]1[c][c][c]c2[c][c]n([C])c12;141.0691:[c]1[c]c([c]c2[c][c]n([C])c12)[C];144.0821:[c]1[c]c([c]c2[c][c]n([C])c12)[C];146.0601:[c]1[c]c([c]c2[c][c]nc12)[C]=O;148.0769:[c]1[c]c([c][c][c]1)C([N][C][C])=O;151.0518:[c][c]c([c])C([N][C]([C])[C]=O)=O;152.0592:[c][c]c([c])C([N][C]([C])[C]=O)=O;153.0674:[C]([C])(C(=O)O[C])[N][C]c([c])[c];162.0913:[c]1[c]c([c]c([c])[c]1)C([N][C][C])=O;169.0614:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;170.0692:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;187.1235:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];188.1267:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];215.1185:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])[C]=O;233.1291:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];234.1356:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];243.1129:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])C(=O)O[C] 260.116092372 CNP0397970 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H8NO2]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H5NO2+2H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H8N-H]+;144.0821:[C10H8N+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H7NO2+2H]+H+;153.0674:[C8H10NO2]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA HKBXWIUPOHQYKX 283.6417690458782 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;187.1235_249.8;188.1267_27.4;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 39 55 376 376_CNP0397970 0.7290334396316206
0.7031805473950338 InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3 1001.0;1001.0;917.0;1001.0;653.0;753.0;1044.0;960.0;1308.0;1325.0;1001.0;1101.0;1201.0;1968.0;2068.0;1573.0;1225.0;2168.0;2168.0;1968.0;1058.0;1225.0;796.0;1936.0;2341.0;1596.0;1191.0;1291.0;1303.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[c]([c])n[C][C];69.056:[c]([c])n[C][C];70.0655:[C]([C])([C])n[c];71.0369:[C]([C])nc=O;86.0603:[C]([C])([C])nc=O;87.0644:[C]([C])([C])nc=O;96.0455:[c]([c])n([C][C])c=O;98.0491:[C]([C])([C])n([c])c=O;104.0588:c1([C])[c][c][c]c([c])n1;114.0557:c([C])([c]C(=O)O[C])[n];117.0571:[c][c]c1[c][c][c]c([C])n1;118.0654:[c][c]c1[c][c][c]c([C])n1;119.0721:[c][c]c1[c][c][c]c([C])n1;120.0813:[c]1[c][c][c][c]n1[C]([C])[C];121.0846:[c]1[c][c][c][c]n1[C]([C])[C];124.0648:[c]([c][c])n([C]([C])[C])c=O;126.0433:c([C])(c([c])C(=O)O[C])[n];130.0652:[c]1[c][c]c([c])[c]n1[C]([C])[C];131.0498:[c]1[c]c([c][c]n1[C]([C])[C])[n];132.0807:[c]1[c][c]c([c])[c]n1[C]([C])[C];146.0601:[c][c]c1c([c][c]c([C])n1)c=O;148.0769:[c]1[c][c]c([c])c(n1[C]([C])[C])=O;151.0518:c1([C])c([c][c][c]n1)C(=O)O[C];152.0592:c([C])(c([c])C(=O)O[C])n[c][c];153.0674:[c][c][c]nc([C])[c]C(=O)O[C];162.0913:[c][c]c1[c][c]c(c([C])n1)[C]O[C];187.1235:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];188.1267:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];215.1185:[c]1[c]c2c([c]c(c([C])n2)[C]=O)[c]n1[C]([C])[C];216.1219:[c]([c]c1[c][c]c(c([C])n1)[C]O[C])n[C]([C])[C];217.1237:[c]([c]c1[c][c]c(c([C])n1)[C]O[C])n[C]([C])[C];233.1291:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];234.1356:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];243.1129:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])[c]n1[C]([C])[C] 260.116092372 CNP0397845 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H8N]+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H6NO2+H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H7NO2]+H+;130.0652:[C9H10N-2H]+;131.0498:[C8H9N2-2H]+;132.0807:[C9H10N]+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H10NO]+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA PGGMVMUPMDADHQ 279.94837072091485 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;187.1235_249.8;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0397845 0.7254086684464592
0.6982529193331243 InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3 1013.0;1013.0;1113.0;653.0;1113.0;1213.0;970.0;1070.0;765.0;1070.0;1170.0;1451.0;1451.0;1551.0;1651.0;1070.0;808.0;1570.0;765.0;1070.0;1170.0;1625.0;1363.0;808.0;1070.0;970.0;1058.0;665.0;970.0;970.0;765.0;1496.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:C([C])([N][C])=O;86.0603:[C]1([C][C][N][C]1)[O];87.0644:[C]1([C][C][N][C]1)[O];96.0455:[C]1[C][C]([C]=O)[N][C]1;98.0491:[C]1[C][C]([C]=O)[N][C]1;104.0588:[c]1[c][c]c([c][c]1)[N][C];114.0557:[C]1([C][C]([C]=O)[N][C]1)[O];115.0544:[C]1([C][C]([C]=O)[N][C]1)[O];117.0571:[c]1[c][c]c([c][c]1)N([C])[C];118.0654:[c]1[c][c]c([c][c]1)N([C])[C];119.0721:[c]1[c][c]c([c][c]1)N([C])[C];120.0813:[c]1[c][c]c([c][c]1)N([C])[C];124.0648:[C]1[C][C](C([N][C])=O)[N][C]1;126.0433:C([C])(N1[C][C]([C][C]1)[O])=O;128.0504:C([C])([N][C]C([N][C])=O)=O;141.0691:C([C])(N1[C][C][C][C]1[C]=O)=O;143.0857:[C]1([C][C](C([N][C])=O)[N][C]1)[O];144.0821:[C]1([C][C](C([N][C])=O)[N][C]1)[O];146.0601:[c]([c])c([c][c][c])N([C])C([C])=O;148.0769:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];151.0518:[c]1[c][c]c(c([c]1)[O])N([C])[C]=O;152.0592:C([C])(N1[C][C][C][C]1C([N])=O)=O;153.0674:C([C])(N1[C][C][C][C]1C([N])=O)=O;162.0913:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;168.0814:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;169.0614:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0692:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0966:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;215.1185:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];216.1219:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];217.1237:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];233.1291:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];234.1356:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];243.1129:[c]1[c][c]c([c][c]1)N([C])C([C]2[C][C][C]N2C([C])=O)=O 260.116092372 CNP0014820 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;128.0504:[C5H7N2O2]+H+;141.0691:[C7H9NO2+H]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C10H10O+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA DGUPAIVSGOTCKF 277.98659653281965 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 37 55 376 376_CNP0014820 0.7216923304755876
0.6945274802092805 InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17) 918.0;1018.0;1118.0;696.0;696.0;796.0;1244.0;796.0;1256.0;1349.0;1449.0;918.0;1449.0;1449.0;696.0;796.0;1256.0;1449.0;1183.0;1183.0;1266.0;1757.0;975.0;1061.0;961.0;1266.0;1366.0;2342.0;2649.0;1383.0;1531.0;1631.0;1061.0;222.0 2 68.05:[C]([C])[C][C]=[N];69.056:[C]([C])[C][C]=[N];70.0655:[C]([C])[C][C]=[N];71.0369:[C]([C])[C]=N[O];86.0603:[C]([C])[C][C]=N[O];87.0644:[C]([C])[C][C]=N[O];96.0455:[C]([C])C([C][C])=N[O];98.0491:[C]([C][C])[C][C]=N[O];104.0588:[c]1[c][c][c]c([c]1)N=[C];114.0557:[C]([C])[C][C](C(=[N])[O])[O];115.0544:[C]([C])[C][C](C(=[N])[O])[O];124.0648:[C]1[C][C][C](C([C]1)=[N])[C][O];126.0433:[C][C][C][C][C](C(=[N])[O])[O];131.0498:[c]1[c][c]c([c][c]1)[C]([C][C])[O];141.0691:[C]1[C][C][C](C([C]1)=N[O])[C][O];143.0857:[C]1[C][C][C](C([C]1)=N[O])[C][O];146.0601:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O];148.0769:[c]1[c][c]c([c][c]1)[C]([C][C][C])[O];151.0518:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];152.0592:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];153.0674:[C]1[C][C][C]([C][C]1)[C](C(=[N])[O])[O];162.0913:[c]1[c][c]c(c([c]1)[N])[C]([C][C][C])[O];168.0814:[C]1[C][C][C](C([C]1)=[N])[C](C(=[N])[O])[O];169.0614:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];170.0692:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];187.1235:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];188.1267:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];197.1078:[C]1[C][C][C](C([C]1)=N[O])C([c][c])([C][O])[O];198.1141:[C]1[C][C][C](C([C]1)=N[O])C([c][c])([C][O])[O];215.1185:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=[N])[O];216.1219:[c]1[c][c]c([c][c]1)C([C]2[C][C][C][C][C]2)([C][O])[O];217.1237:[c]1[c][c]c([c][c]1)C([C]2[C][C][C][C][C]2)([C][O])[O];233.1291:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=N[O])[O];243.1129:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C][C][C][C]C3=[N])[O])[O] 260.116092372 CNP0076421 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H9NO-H]+;104.0588:[C7H3N+2H]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H9NO2-H]+;131.0498:[C9H8O-H]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C10H10O+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H11NO2]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;187.1235:[C13H14O]+H+;188.1267:[C13H14O+H]+H+;197.1078:[C10H12NO3+2H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C14H15O2]+H+;217.1237:[C14H15O2+H]+H+;233.1291:[C13H15N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA OJIYDUKNRZAATI 276.5034346097494 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;243.1129_29.7 34 55 376 376_CNP0076421 0.7209369269057632
0.6770819434522796 InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) 2034.0;1101.0;1201.0;1201.0;1001.0;1353.0;1058.0;1158.0;1761.0;970.0;958.0;610.0;710.0;2077.0;970.0;970.0;1070.0;1115.0;1101.0;865.0;610.0;610.0;1248.0;2342.0;970.0;1070.0;1170.0;610.0;710.0;360.0 2 68.05:[c]([c])c([c])[N];86.0603:[C]([C])[C]C(=[N])[O];87.0644:[C]([C])[C]C(=[N])[O];96.0455:[C]([C])[C]([C])C(=[N])[O];98.0491:[C]([C])[C]([C])C(=[N])[O];104.0588:[c]1[c][c][c]c([c]1)[N][C];114.0557:[C]([C])[C](C(=[N])[O])[C]=O;115.0544:[C]([C])[C](C(=[N])[O])[C]=O;119.0721:[c]1[c][c][c]c([c]1)[N][C][N];124.0648:[C]([C])C([C][C])([C]=[N])[C]=O;126.0433:[C]([C])C([C])(C(=[N])[O])[C]=O;141.0691:[C]([C])C([C][C])(C(=[N])[O])[C]=O;143.0857:[C]([C])C([C][C])(C(=[N])[O])[C]=O;148.0769:[C]([C])[C]([C][C])C([N][c][c][c])=O;151.0518:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;152.0592:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;153.0674:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;158.0963:[C]([C])C([C][C])(C(=[N])[O])C([N])=O;162.0913:[C]([C])[C]C([N]c1[c][c][c][c][c]1)=O;168.0814:[C]([C])C1([C][C])[C]=NC([N]C1=O)=O;169.0614:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0692:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0966:[C]([C])C1([C][C])C(=NC([N][C]1)=O)[O];197.1078:[C]([C])C([C][C])([C][O])C(N([c][c])[C]=O)=O;215.1185:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;216.1219:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;217.1237:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;233.1291:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;234.1356:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;243.1129:[C]([C])C1([C][C])[C]=NC(N(c2[c][c][c][c][c]2)C1=O)=O 260.116092372 CNP0071236 C14H16N2O3 68.05:[C4H3N+2H]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;148.0769:[C9H12NO-2H]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ILORKHQGIMGDFN 269.5580638801883 68.05_91.6;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;119.0721_8.4;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0071236 0.7153273523531014
0.6485063244806976 InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17) 2548.0;2648.0;696.0;696.0;796.0;1773.0;1672.0;1572.0;1161.0;1224.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1672.0;1772.0;1673.0;708.0;348.0;348.0;448.0;853.0;2038.0;653.0;1529.0;1585.0;1585.0;1685.0;765.0;665.0;2068.0;2648.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])[c]n[c];69.056:[c]([c])[c]n[c];71.0369:C([C])(=N[C])[O];86.0603:C([C])(=N[C][C])[O];87.0644:C([C])(=N[C][C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:C([C])(=N[C][C][c])[O];98.0491:C([C])(=N[C][C][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:C([C])(=N[C]([C])[C]=O)[O];115.0544:C([C])(=N[C]([C])[C]=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:C([C])(=N[C][C]O[C])[O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1c([c])c([C])[c]n1;120.0813:[c]([c])c1c([c])c([C])[c]n1;124.0648:C([C])(=N[C][C][c][c][n])[O];126.0433:[C]([C])=N[C]([C])C(=O)O[C];130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:C([C])(=N[C]C(=O)O[C])[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[c]1[c][c]c2c([C][C])[c]nc2[c]1;143.0857:[c]([C][C](C(=O)O[C])[N])[c][n];144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0518:c1([C][C]C(=O)O[C])[c]n[c][c]1;152.0592:[C]([C])=N[C]([C][c][c])C(=O)O[C];153.0674:C([C])(=N[C]([C][c][c][n])[C]=O)[O];168.0814:[C]([C])=N[C]([C][c][c][n])C(=O)O[C];169.0614:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0692:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0966:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];197.1078:[c]([c])[c][c][C][C](C(=O)O[C])N=C([C])[O];215.1185:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;234.1356:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;243.1129:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][C])[c]nc2[c]1 260.116092372 CNP0071002 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H8NO2]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H9N-2H]+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H9N]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C7H8N2O2]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C11H8NO-H]+;170.0692:[C11H8NO]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA XZECNVJPYDPBAM 258.1816143992245 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0071002 0.7422449808065539
0.6457696823590366 InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3 2341.0;1013.0;1521.0;1070.0;1553.0;1013.0;653.0;958.0;958.0;1453.0;1158.0;1553.0;1058.0;1784.0;1366.0;1001.0;958.0;918.0;1158.0;970.0;1070.0;1584.0;1684.0;1784.0;710.0;1478.0;1396.0;1001.0;961.0;1496.0;2034.0;2341.0;1496.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[c]([c])[c]n[c];71.0369:[C][C]nc=O;86.0603:[C][C]n([c])c=O;87.0644:[C]([C]n[c][n])[O];91.0552:[c]1[c][c]c([c][c]1)[c];98.0491:[C][C]n([c][n])c=O;104.0588:[c]1[c][c][c]c([c]1)n[c];114.0557:[C]([C][n])OC([C][C])=O;115.0544:[C]([C][n])OC([C][C])=O;117.0571:[c]1[c][c]c(c([c]1)n[c])[c];117.0724:[C]([C][n])OC([C][C])=O;118.0654:[c]1[c][c]c(c([c]1)n[c])[c];119.0721:[c]1[c][c][c]c([c]1)n[c][n];124.0648:[C][C]n1[c]n[c][c]c1=O;126.0433:[C]([C]n[c])OC([C][C])=O;131.0498:[c]1[c][c][c]c([c]1)n[c]n[C];141.0691:[C]([C]n[c][n])OC([C][C])=O;143.0857:[C]([C]n[c])OC([C]([C])[C])=O;144.0821:[C]([C]n[c][n])OC([C][C])=O;146.0601:[c]1[c][c]c([c][c]1)c(n[C][C])=O;148.0769:[c]1[c][c]c([c][c]1)c(n[C][C])=O;151.0518:[C]([C]n1[c]n[c]c([c])c1=O)[O];152.0592:[C]([C]n1[c]n[c]c([c])c1=O)[O];153.0674:[C]([C]n1[c]n[c]c([c])c1=O)[O];158.0963:[C]([C]n[c][n])OC([C]([C])[C])=O;162.0913:[c]1[c][c]c([c][c]1)c(n([C][C])[c])=O;168.0814:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;169.0614:[C]([C]n([c][n])c=O)OC([C][C])=O;170.0692:[C]([C]n([c])c=O)OC([C]([C])[C])=O;170.0966:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;197.1078:[C]([C]nc(c([c])[c])=O)OC([C]([C])[C])=O;198.1141:[c]([c])[c]c(n[C][C]OC([C]([C])[C])=O)=O;215.1185:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];216.1219:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];217.1237:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];233.1291:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;234.1356:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;243.1129:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C]([C])[C])=O)[c]2 260.116092372 CNP0396702 C14H16N2O3 68.05:[C4H3N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C7H4+2H]+H+;98.0491:[C4H5N2O]+H+;104.0588:[C7H5N]+H+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C6H5N2O+2H]+H+;126.0433:[C6H9NO2-H]+;131.0498:[C8H7N2]+;141.0691:[C6H9N2O2]+;143.0857:[C7H12NO2]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H6N2O2+2H]+H+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C8H12NO3]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C10H12NO3+2H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA DXZNCVRUZDRWLR 257.09210971078664 68.05_91.6;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0396702 0.6939110395270599
0.630309067326998 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17) 2448.0;2548.0;2648.0;696.0;1356.0;1456.0;1773.0;1573.0;1530.0;713.0;1325.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1673.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1937.0;1685.0;1585.0;1585.0;1773.0;1685.0;1530.0;1530.0;2068.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[c]([c]n[C])C(=[N])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]1[c][c][c]c([c]1)n([C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];124.0648:[C]([C])N=C([c][c]n[C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0691:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];146.0601:[c]1[c][c]c2c([c]nc2[c]1)[C][O];148.0769:[c]([c])c1c([c])c([c]n1[C])[C][O];151.0518:[C]([C])([C]=O)N=C([c][c]n[C])[O];152.0592:[C]([C])([C]=O)N=C([c][c]n[C])[O];153.0674:[C]([C])([C]=O)N=C([c][c]n[C])[O];162.0913:[c]1[c][c]c([c]C(=N[C][C])[O])[c][c]1;168.0814:[C]([C])(C(=O)O[C])N=[C][c][c]n[C];169.0614:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0692:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0966:[C]([C])([C]O[C])N=C([c][c]n[C])[O];215.1185:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C]([C])[C])[O];233.1291:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];234.1356:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];243.1129:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0270702 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA SLCBEXWPVMWHLJ 250.93697074313965 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0270702 0.7002824217069401
0.6295472469328918 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18) 2037.0;1325.0;1730.0;865.0;665.0;753.0;1530.0;1838.0;1572.0;405.0;753.0;305.0;853.0;1938.0;1584.0;1248.0;1048.0;1148.0;1061.0;1224.0;1324.0;405.0;1684.0;1672.0;1572.0;1324.0;2649.0;2449.0;2549.0;808.0;908.0;448.0;2167.0;360.0 2 68.05:[c][c][c][c][N];71.0369:c([c])([C]=O)[n];91.0552:[c]1[c][c][c][c]c1[c];96.0455:C([C])([C])([C])O[C]=[N];98.0491:C([C])([C])([C])O[C]=[N];103.0547:[C]([C])([C])OC(=[N])[O];104.0588:[c]1[c][c][c]c(c1[c])[n];105.0457:[c]1[c][c]c(c([c]1)[n])[N];114.0557:[C]([C])([C])OC(=N[c])[O];115.0544:C([C])([C])([C])OC(=[N])[O];117.0571:[c]1[c][c][c]c2c1[c][c]n2;117.0724:C([C])([C])([C])OC(=[N])[O];118.0654:[c]1[c][c][c]c2c1[c][c]n2;119.0721:[c]1[c][c]c(c(c1[c])[n])[N];124.0648:[c]([c])N=[C]OC([C])([C])[C];126.0433:[c]1[c][c][c]c2c1[c]c([C])n2;128.0504:[c]1[c][c][c]c2c1[c]c([C])n2;130.0652:[c]1[c][c][c]c2c1[c]c([C])n2;131.0498:[c]1[c][c]c(c2c1[c][c]n2)[N];141.0691:[c]([c])N=C([O])OC([C])([C])[C];143.0857:[c]([c])N=C([O])OC([C])([C])[C];146.0601:[c]1[c][c][c]c2c1[c]c([C]=O)n2;148.0769:[c][c][c][c]N=[C]OC([C])([C])[C];151.0518:[c][c][c][c]N=C([O])O[C]([C])[C];152.0592:[c][c][c][c]N=C([O])O[C]([C])[C];153.0674:[c]([c])[c]N=C([O])OC([C])([C])[C];158.0963:[c]([c]N=C([O])OC([C])([C])[C])[n];168.0814:c([c])([c][n])N=C([O])OC([C])([C])[C];170.0966:c([c])([c][n])N=C([O])OC([C])([C])[C];215.1185:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];216.1219:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];233.1291:[c]1[c][c]c(c2c1[c][c]n2)N=C([O])OC([C])([C])[C];234.1356:c1([c])[c]c([C])nc1c([c])N=C([O])OC([C])([C])[C];243.1129:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C]OC([C])([C])[C] 260.116092372 CNP0273871 C14H16N2O3 68.05:[C4H3N+2H]+H+;71.0369:[C3H3NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H5N]+H+;105.0457:[C6H4N2]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H10NO2-H]+;117.0571:[C8H5N+H]+H+;117.0724:[C5H10NO2]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;131.0498:[C8H5N2+H]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H10NO2-H]+;152.0592:[C8H10NO2]+;153.0674:[C8H12NO2-H]+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H12N2O2]+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA UEKVIPKRDYCBKA 250.6336768324903 68.05_91.6;71.0369_4.9;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;170.0966_57.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0273871 0.6899492444307131
0.6127125301621313 InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18) 2021.0;1921.0;1921.0;696.0;1549.0;1001.0;1101.0;1713.0;1058.0;1713.0;1613.0;1101.0;1549.0;1920.0;1406.0;753.0;1920.0;753.0;1101.0;2241.0;1256.0;1156.0;765.0;865.0;1804.0;405.0;2167.0;360.0 2 68.05:[C]([C][C][C])[N];69.056:[C]([C][C][C])[N];70.0655:[C]([C][C][C])[N];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])[C][N][C]=O;96.0455:[C]1[C][C][C]C(=N1)[O];98.0491:[C]1[C][C][C]C(=N1)[O];115.0544:C([C][N][C]=O)(=N[C])[O];124.0648:[C]1[C][C]([C])[C](C(=N1)[O])[N];126.0433:[C]([C])N=C([C][N][C]=O)[O];128.0504:[C]([C])N=C([C][N][C]=O)[O];141.0691:[C]1[C][C][C](C(=N1)[O])[N][C]=O;143.0857:C([C]([C][C])[N][C]=O)(=N[C])[O];146.0601:[c]([c])c1c([c])[C]([C])[C]N1[C]=O;148.0769:[c]1[c]c([c]c([c]1)[C]([C])[C])O[C];151.0518:[c]1[c]c([c][c]c1[N][C]=O)O[C];152.0592:[C]([C])N=C([C]N([C]=O)[c][c])[O];153.0674:[C]1[C][C]([C])[C](C(=N1)[O])[N][C]=O;162.0913:[c]1[c]c([c]c2c1[N][C][C]2[C])O[C];168.0814:[C]1[C]C([C])([c])[C](C(=N1)[O])[N][C]=O;169.0614:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];170.0692:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];215.1185:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];216.1219:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];217.1237:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C][N])O[C];233.1291:[c]1[c]c([c]c2c1[N][C]3C(=N[C][C]C23[C])[O])O[C];234.1356:[C]1[C]C2([C])c([c][c]O[C])c([c])N([C])[C]2C(=N1)[O];243.1129:[c]1[c]c([c]c2c1N([C]=O)[C]3[C]=N[C][C]C23[C])O[C] 260.116092372 CNP0002062 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H5NO+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;115.0544:[C4H5N2O2+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C5H7N2O2-H]+;128.0504:[C5H7N2O2]+H+;141.0691:[C6H7N2O2+H]+H+;143.0857:[C6H8N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C10H10O+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H8N2O2]+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA WMSGDECIZOVWIE 243.9314841325053 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;96.0455_6.7;98.0491_9.4;115.0544_5.9;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 28 55 376 376_CNP0002062 0.7139190970177623
0.6125728520470018 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) 753.0;653.0;653.0;1044.0;1592.0;1506.0;808.0;1977.0;796.0;1170.0;696.0;1013.0;1113.0;1213.0;1757.0;1549.0;1421.0;1521.0;1001.0;961.0;1201.0;1070.0;653.0;1056.0;1256.0;1201.0;448.0;348.0;1877.0;348.0;1113.0;1213.0;1804.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]([C])N([C])[C]=O;87.0644:C([C][N][C])(=[N])[O];91.0552:[c]1[c]c([c][c][c]1)[C];93.0698:[c][c]c([c][c])[C][C];96.0455:[C]1[C][C]N([C]1)[C]=O;96.0686:[C]1[C][C][N][C]1[C]=[N];98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c]c([c][c][c]1)[C][C];104.0588:[c]1[c]c([c][c][c]1)[C][C];105.0712:[c]1[c]c([c][c][c]1)[C][C];114.0557:[C]([C])([C][O])N([C])[C]=O;115.0544:C([C]N([C])[C]=O)(=[N])[O];117.0571:[c]1[c]c([c][c][c]1)[C][C][N];118.0654:[c]1[c]c([c][c][c]1)[C][C][N];124.0648:[C]1[C][C]N([C]1)C([C][C])=O;126.0433:[C]1[C][C]N([C]1[C][O])[C]=O;128.0504:[C]1([C])C([N][C]C(=N1)[O])=O;131.0498:[c]1[c]c([c][c][c]1)[C][C][C]=O;141.0691:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;146.0601:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];148.0769:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];151.0518:[C]([C])[C]1C(=N[C]([C])C([N]1)=O)[O];152.0592:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];153.0674:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];162.0913:[C]1[C][C]N([C]1)C([C][C]c([c])[c])=O;168.0814:[C]1[C][C]N2[C]1C(=N[C]([C])C2=O)[O];215.1185:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1219:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];217.1237:[C]1[C][C]N([C]1)[C][C]([C]c2[c][c]c([c][c]2)[O])[N];233.1291:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1356:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];243.1129:[C]1[C][C]N2[C]1C(=N[C]([C]c3[c][c][c][c][c]3)C2=O)[O] 260.116092372 CNP0320469 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H4N2O+2H]+H+;91.0552:[C7H5+H]+H+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H5N2+2H]+H+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H4N2O2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C7H10NO]+;126.0433:[C6H8NO2]+;128.0504:[C5H5N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H8N2O2]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H12NO]+;168.0814:[C8H11N2O2]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA LSGOTAXPWMCUCK 243.87587585252552 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0320469 0.8616060634885652
0.6024769356509365 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2648.0;696.0;1356.0;1456.0;1773.0;1572.0;1672.0;713.0;1324.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1673.0;1584.0;1684.0;1784.0;1773.0;1224.0;1324.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c]c([c])[c][c][c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c]c([c])c([c])n1[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c]c2[c][c]nc2[c][c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c]c2[c][c]nc2[c][c]1;119.0721:[c][c]c1[c][c]n([C])c1[c];120.0813:[c][c]c1[c][c]n([C])c1[c];124.0648:[c]([c])c([c])C(=N[C][C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c]c2[c][c]n([C])c2[c][c]1;141.0691:[c]1[c]c2[c][c]n([C])c2[c]c1[C];146.0601:[c]1[c]c2[c][c]nc2[c]c1[C][O];148.0769:[c]1[c][c][c][c]c1C(=N[C][C])[O];151.0518:[C]([C])(C(=O)O[C])N=[C]c([c])[c];152.0592:[C]([C])(C(=O)O[C])N=[C]c([c])[c];153.0674:[C]([C])(C(=O)O[C])N=[C]c([c])[c];162.0913:[c]1[c]c([c])[c][c]c1C(=N[C][C])[O];169.0614:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];170.0692:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];215.1185:[c]1[c]c2[c][c]n([C])c2[c]c1C(=N[C]([C])[C])[O];233.1291:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];234.1356:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];243.1129:[c]1[c]c2[c][c]n([C])c2[c]c1[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0273154 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA DQWFJNAWNMQMHJ 239.8565164483393 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0273154 0.689972099140142
0.6024769356509365 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2648.0;696.0;1356.0;1456.0;1773.0;1572.0;1672.0;713.0;1324.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1673.0;1584.0;1684.0;1784.0;1773.0;1224.0;1324.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c][c]c([c])[c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]([c])c1[c][c][c]n1[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c][c]c2c([c][c]n2)[c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c][c]c2c([c][c]n2)[c]1;119.0721:[c][c][c]c1[c][c][c]n1[C];120.0813:[c][c][c]c1[c][c][c]n1[C];124.0648:[c]([c][c])[c]C(=N[C][C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.0691:[c]1[c][c]c2c([c][c]n2[C])c1[C];146.0601:[c]1[c][c]c2c([c][c]n2)c1[C][O];148.0769:[c]1[c][c][c][c]c1C(=N[C][C])[O];151.0518:[c]([c])[c][C]=N[C]([C])C(=O)O[C];152.0592:[c]([c])[c][C]=N[C]([C])C(=O)O[C];153.0674:[c]([c])[c][C]=N[C]([C])C(=O)O[C];162.0913:[c]1[c][c][c]c([c])c1C(=N[C][C])[O];169.0614:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];170.0692:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];215.1185:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C]([C])[C])[O];233.1291:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];234.1356:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];243.1129:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0398181 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ABFTWPHMGIDRRF 239.8565164483393 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0398181 0.6890161917846661
0.5992244710092075 InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3 1244.0;1144.0;1044.0;696.0;1934.0;1934.0;1834.0;1529.0;1672.0;1572.0;1889.0;1324.0;1473.0;2214.0;1889.0;2034.0;1772.0;1889.0;1989.0;2141.0;1373.0;2077.0;1573.0;1473.0;2077.0;720.0;820.0;1573.0;2032.0;820.0 2 68.05:[C]([C])N([C])[C];69.056:[C]([C])N([C])[C];70.0655:[C]([C])N([C])[C];96.0686:C([C][C]N([C])[C])#N;104.0588:C([C][C][c][c][C][C])#N;117.0571:C([C][C][c]c([C][C])[c])#N;118.0654:C([C][C][c]c([C][C])[c])#N;119.0721:C([C][C]1[c][c][C][C][N]1)#N;120.0813:[C]1[C]c([c])[c][C]([C])N1[C];121.0846:[C]1[C]c([c])[c][C]([C])N1[C];124.0648:[C]([C][c][c][c]O[C])[N][C];128.0504:c1([c])c([c]O[C])O[C]O1;131.0498:[C][C]c1[c][c][c]c([c]1)O[C];132.0807:[C][C][C]1[c]c([C][C]N1[C])[c];141.0691:[C]([C][c][c][c]O[C][O])[N][C];146.0601:C([C][C]c([c][C][C])[c]O[C])#N;148.0769:[C]1[C]c([c])c([C]N1[C])[c]O[C];151.0518:C([C][C][c]c([c]O[C])O[C])#N;152.0592:C([C][C][c]c([c]O[C])O[C])#N;153.0674:[C]([C][c][c][c]O[C]O[c])[N][C];162.0913:[C]([C]c1[c][c][c]c([c]1)O[C])[N][C];168.0814:[C][C][c][c]c(c1[c]O[C]O1)O[C];169.0614:C([C][C]c1c([C])[c][c][c]c1O[C])#N;170.0692:C([C][C]c1c([C])[c][c][c]c1O[C])#N;197.1078:[C]([C][c][c]c(c1[c]O[C]O1)O[C])[N][C];215.1185:C([C][C]1c2c([C][C]N1[C])[c][c][c]c2O[C])#N;216.1219:C([C][C]1c2c([C][C]N1[C])[c][c][c]c2O[C])#N;233.1291:C([C][C](c1c([C])[c][c]c(c1O[C])O[C])[N][C])#N;234.1356:C([C][C](c(c([C])[c])c([c]O[C])O[C])N([C])[C])#N;243.1129:C([C][C]1c2c([C][C]N1[C])[c][c]c(c2O[C])O[C])#N 260.116092372 CNP0121849 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;96.0686:[C5H8N2]+;104.0588:[C7H7N-H]+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C7H7N2]+;120.0813:[C8H11N-H]+;121.0846:[C8H11N]+;124.0648:[C7H10NO]+;128.0504:[C6H6O3+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H11N-H]+;141.0691:[C7H10NO2]+H+;146.0601:[C9H10NO-2H]+;148.0769:[C9H12NO-2H]+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H10NO2]+H+;162.0913:[C10H11NO]+H+;168.0814:[C9H9O3+2H]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA ODPBFJJUBYOHHG 238.5616538690878 68.05_91.6;69.056_6.4;70.0655_13.1;96.0686_6.7;104.0588_17.8;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;128.0504_5.1;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0121849 0.6893562276134105
0.589308185041721 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3 1224.0;1324.0;1730.0;2069.0;1774.0;1225.0;1530.0;1326.0;1226.0;1574.0;1326.0;1674.0;1530.0;1730.0;1673.0;2069.0;1969.0;653.0;2169.0;1573.0;1773.0;810.0;1685.0;1785.0;1968.0;1225.0;1225.0;2648.0;1091.0;1091.0;1191.0;448.0;2167.0;843.0 2 68.05:[c][c]c([c])[N];69.056:[c][c]c([c])[N];71.0369:c([c])([C]=O)[n];98.0491:C([C])([C])([C])O[C][n];103.0547:[C]([C])([C])OC([n])=O;104.0588:[c]1[c]c([c]c([c])[c]1)[N];105.0457:[c]1[c]c([c][c]c1[n])[N];114.0557:C([C])([C])([C])OC([n])=O;115.0544:C([C])([C])([C])OC([n])=O;117.0571:[c]1[c]c([c]c([c][c])[c]1)[N];117.0724:C([C])([C])([C])OC([n])=O;118.0654:[c]1[c]c([c]c([c][c])[c]1)[N];119.0721:[c]1[c]c([c]c([c])c1[n])[N];121.0846:[c]1[c]c([c]c([c])c1[n])[N];126.0433:C([C])([C])([C])OC(n[c])=O;128.0504:[c]1[c]c([c]c([c][c][C])[c]1)[N];130.0652:[c]1[c]c([c]c([c][c][C])[c]1)[N];131.0498:[c]1[c]c([c]c2[c][c]nc12)[N];132.0807:[c]1[c]c([c]c([c][c][C])[c]1)[N];141.0691:[c]([c])nC(=O)OC([C])([C])[C];143.0857:[c]([c])nC(=O)OC([C])([C])[C];146.0601:[c]1[c][c][c]c2[c]c([C]=O)nc12;151.0518:[c]1[c]c([c][c]c1nC(=O)[O])[N];152.0592:[c]1[c]c([c][c]c1nC(=O)[O])[N];153.0674:c([c])([C])nC(=O)OC([C])([C])[C];169.0614:c([c])([C]=O)nC(=O)OC([C])([C])[C];170.0692:c([c])([C]=O)nC(=O)OC([C])([C])[C];197.1078:c([c])([C]=O)n([c][c])C(=O)OC([C])([C])[C];215.1185:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];216.1219:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];217.1237:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];233.1291:[c]1[c]c([c]c2[c][c]n(c12)C(=O)OC([C])([C])[C])[N];234.1356:c1([c][c][N])[c]c([C])n(c1[c])C(=O)OC([C])([C])[C];243.1129:[c]1[c]c([c]c2[c]c([C])n(c12)C(=O)OC([C])([C])[C])[N] 260.116092372 CNP0311350 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;71.0369:[C3H2NO+2H]+H+;98.0491:[C5H9NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H5N2]+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H6N]+H+;117.0724:[C5H9NO2+H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C7H6N2]+H+;121.0846:[C7H6N2+2H]+H+;126.0433:[C6H9NO2-H]+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H6N2]+H+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C7H10NO2+2H]+H+;146.0601:[C9H5NO+2H]+H+;151.0518:[C7H5N2O2+H]+H+;152.0592:[C7H5N2O2+2H]+H+;153.0674:[C8H11NO2]+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H15N2O]+;216.1219:[C13H15N2O]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA FZNGVEZFQKACKD 234.61380845373247 68.05_91.6;69.056_6.4;71.0369_4.9;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;121.0846_77.3;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;146.0601_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0311350 0.6721756580013013
0.5806926062185229 InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3 1013.0;970.0;970.0;1438.0;865.0;665.0;970.0;448.0;1170.0;765.0;665.0;1248.0;765.0;2032.0;708.0;1013.0;1168.0;1068.0;1013.0;1113.0;1584.0;1584.0;1684.0;1156.0;1324.0;1224.0;1224.0;1324.0;1180.0;1280.0;1651.0;1596.0;2144.0;820.0 2 71.0369:[C][C][N][C]=O;86.0603:[C]([C][N])([C])O[C];87.0644:[C]([C][N])([C])O[C];91.0552:[c]1[c]c([c][c][c]1)[C];96.0455:[C]1[C][N][C][C][C]O1;98.0491:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N])([C][O])O[C];104.0588:[c]1[c]c([c][c][c]1)C#N;105.0712:[C]([C][N])([C][O])O[C];114.0557:[C]1[C][N][C][C]([C]O1)[O];115.0544:[C]1[C][N][C][C]([C]O1)[O];117.0571:[c]1[c]c([c][c]c1[C])C#N;117.0724:[C]1[C][N][C][C]([C]O1)[O];124.0648:[C][C]N([C])C(c([c])[c])=O;126.0433:[C]1[C]N([C][C][C]O1)[C]=O;131.0498:[C]([C][N][C]=O)([C][O])O[C];141.0691:[C][C]N([C][C]([C])O[C])[C]=O;143.0857:[C][C]N([C][C]([C])O[C])[C]=O;146.0601:[c]1[c][c][c][c]c1C([N][C][C])=O;148.0769:[c]1[c][c][c][c]c1C([N][C][C])=O;151.0518:[C]1[C]N([C][C][C]O1)C([c][c])=O;152.0592:[C]1[C]N([C][C][C]O1)C([c][c])=O;153.0674:[C]1[C]N([C][C][C]O1)C([c][c])=O;162.0913:[c]1[c][c][c][c]c1C(N([C][C])[C])=O;169.0614:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;170.0692:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;197.1078:[C]1[C]N([C][C]([C]O1)O[C])C(c([c])[c])=O;198.1141:[C]1[C]N([C][C]([C]O1)O[C])C(c([c])[c])=O;215.1185:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;216.1219:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;217.1237:[c]1[c]c([c][c]c1[C]N([C])[C][C]([C])O[C])C#N;233.1291:[c]1[c]c([c][c]c1[C][N][C][C]([C]O[C])O[C])C#N;234.1356:[c]([c][c]C#N)c([c])C(N([C][C])[C][C]([C])O[C])=O;243.1129:[c]1[c]c([c][c]c1C(N([C][C])[C][C]([C])O[C])=O)C#N 260.116092372 CNP0070212 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H8NO2]+H+;104.0588:[C7H4N+H]+H+;105.0712:[C4H8NO2+2H]+H+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H4N+2H]+H+;117.0724:[C5H9NO2+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H8NO2]+;131.0498:[C5H8NO3]+H+;141.0691:[C7H12NO2-H]+;143.0857:[C7H12NO2]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;197.1078:[C10H14NO3]+H+;198.1141:[C10H14NO3+H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA WKJUFZRGJLDRPB 231.1837971098365 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0070212 0.6734041888164142
0.5651183629212289 InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17) 708.0;708.0;808.0;448.0;348.0;348.0;1573.0;1224.0;1572.0;1937.0;808.0;908.0;1529.0;1629.0;1729.0;1836.0;2549.0;808.0;708.0;1684.0;908.0;865.0;665.0;708.0;908.0;1325.0;1936.0;865.0;1291.0;920.0;2067.0;2167.0;360.0 2 68.05:[C]([C])N=[C][C];69.056:[C]([C])N=[C][C];70.0655:[C]([C])N=[C][C];71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];96.0455:[C]([C][c][c])N=[C][O];98.0491:[C]([C][c])N=C([C])[O];104.0588:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0654:[c]1[c][c][c]c2[c][c]nc12;119.0721:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];124.0648:[C]([C][c][c][c])N=C([C])[O];126.0433:[c]([c][c]OC([C])=O)[c][n];128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]([C]c1[c]n[c][c]1)N=[C][C];132.0807:[c]1[c][c][c]c2c([C])[c]nc12;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2c([C])[c]nc12)[O];148.0769:[c]1[c]c([c]c2c([C])[c]nc12)[O];151.0518:[c]1[c]c([c][c]c1[n])OC([C])=O;152.0592:[c]([c]c([c])OC([C])=O)[c]n[c];162.0913:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];170.0692:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];187.1235:[c]1[c][c][c]c2c([C][C]N=[C][C])[c]nc12;233.1291:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];234.1356:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];243.1129:[c]1[c]c([c]c2c([C][C]N=[C][C])[c]nc12)OC([C])=O 260.116092372 CNP0269818 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H6NO]+;98.0491:[C5H8NO]+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H8N2-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C10H9N-2H]+;144.0821:[C10H9N]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H8NO2+H]+H+;162.0913:[C10H9NO+2H]+H+;170.0692:[C11H10NO-2H]+;187.1235:[C12H12N2+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA HTXAKOWTTUTRIK 224.98342075921025 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;105.0457_5.4;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;162.0913_5.0;170.0692_82.1;187.1235_249.8;233.1291_104.7;234.1356_7.7;243.1129_29.7 33 55 376 376_CNP0269818 0.6811258739894976
0.563623204178946 InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3 1461.0;1361.0;1361.0;653.0;653.0;753.0;1449.0;1349.0;1504.0;1404.0;1504.0;1449.0;1349.0;1404.0;1504.0;1504.0;1404.0;1392.0;1404.0;1349.0;1404.0;1404.0;1404.0;808.0;1604.0;1473.0;1373.0;1373.0;653.0;753.0;820.0 2 68.05:[C]([C])[C][N][C];69.056:[C]([C])[C][N][C];70.0655:[C]([C])[C][N][C];71.0369:C([C])([N][C])=O;86.0603:[C][C]C([N][C])=O;87.0644:[C][C]C([N][C])=O;96.0455:[C]([C]C([N][C])=O)[C];98.0491:[C]([C]C([N][C])=O)[C];104.0588:[C]([C]=[C]C#N)[C][C][C];114.0557:[C]([C])[C](N([C])[C]=O)[O];115.0544:[C]([C])[C](N([C])[C]=O)[O];124.0648:C(=[C])(C#N)O[C]([C])[N][C];126.0433:[C]([C]C([N][C])=O)[C][C]=O;141.0691:[C]([C])[C](N([C])C([C][C])=O)[O];143.0857:[C]([C])[C](N([C])C([C][C])=O)[O];146.0601:[C]([C]=[C]C#N)[C]([C][C])C([C])=O;148.0769:[C]([C]=[C]C#N)[C]([C][C])C([C])=O;151.0518:C(=[C])(C#N)O[C]([C])N([C])[C]=O;152.0592:[C]1[C]C(N([C])[C]([C])[C]1[C]=O)=O;153.0674:[C]([C]C([N][C])=O)[C]([C])C([C])=O;162.0913:[C]([C])C([C]([C][C]=[C]C#N)[C][C])=O;169.0614:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;170.0692:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;197.1078:[C]1[C][C]C2([C]([C][C]C(N2[C])=O)C1=O)[O];198.1141:[C]1[C]C(N([C])C([C])(C1([C])C([C])=O)[O])=O;215.1185:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];216.1219:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];217.1237:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];233.1291:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];234.1356:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];243.1129:[C]1[C][C][C]2C([C][C]=[C]C#N)([C][C]C(N2[C])=O)C1=O 260.116092372 CNP0239006 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H7NO2]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H11NO2]+;162.0913:[C10H11NO]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA NAHHYKFRHWKUMC 224.3881721343417 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 31 55 376 376_CNP0239006 0.658765874054881
0.5589581110852527 InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2 1268.0;1168.0;1068.0;448.0;348.0;348.0;708.0;908.0;908.0;1056.0;1760.0;1355.0;1455.0;1455.0;1156.0;1455.0;665.0;448.0;348.0;360.0;765.0;865.0;1280.0;2644.0;1661.0;1761.0;1861.0;1725.0;2144.0;820.0 2 68.05:C([C])([C])([C])[N];69.056:C([C])([C])([C])[N];70.0655:C([C])([C])([C])[N];71.0369:[C]1([C]O[C]1)[N];86.0603:C1([C])([C]O[C]1)[N];87.0644:C1([C])([C]O[C]1)[N];96.0455:c1([c]c([C])on1)[C];98.0491:c1([c]c([C])on1)[C];114.0557:c1([c]c([C][O])on1)[C];124.0648:c1([c][c]on1)[C][C]([C])[N];126.0433:c([c])([C][C]1[C]O[C]1)no;128.0504:[c]([C]C1([C]O[C]1)[N])no;130.0652:[c]([C]C1([C]O[C]1)[N])no;131.0498:[c]1[c][c][c]c([c]1)O[C][c][c];141.0691:c1([c][c]on1)[C][C]([C][O])[N];143.0857:c([c])([C]C1([C]O[C]1)[N])no;151.0518:c1([c]c([C])on1)[C][C]2[C]O[C]2;152.0592:c1([c][c]on1)[C]C2([C]O[C]2)[N];153.0674:c1([c][c]on1)[C]C2([C]O[C]2)[N];168.0814:c1([c]c([C])on1)[C]C2([C]O[C]2)[N];169.0614:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0692:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0966:c1([c]c([C][O])on1)[C]C([C])([C])[N];197.1078:[c]([c]c([C]O[c][c])o)[C]C1([C]O[C]1)[N];215.1185:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;216.1219:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;217.1237:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;233.1291:[c]1[c][c][c]c([c]1)O[C]c([c][c][C][C]2[C]O[C]2)o;234.1356:[c]([c])c([c][c])O[C]c1[c]c([C]C([C])([C])[N])no1;243.1129:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C]C([C])([C])[N])no2 260.116092372 CNP0015274 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;114.0557:[C5H5NO2+2H]+H+;124.0648:[C6H7N2O]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;141.0691:[C6H7N2O2+H]+H+;143.0857:[C6H9N2O2+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;168.0814:[C8H11N2O2]+H+;169.0614:[C8H9NO3+H]+H+;170.0692:[C8H9NO3+2H]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C14H14O2]+H+;216.1219:[C14H14O2+H]+H+;217.1237:[C14H14O2+2H]+H+;233.1291:[C14H14O3+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA LWKUDXRZXANQIB 222.53091767006663 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;114.0557_19.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0015274 0.6683305339255677
0.5584450127167006 InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3 1967.0;1967.0;2067.0;448.0;1324.0;1325.0;1573.0;1673.0;1673.0;1219.0;896.0;1767.0;1667.0;1767.0;1715.0;1573.0;1673.0;1630.0;896.0;1455.0;896.0;2449.0;1572.0;1672.0;1585.0;1968.0;2168.0;2549.0;908.0;653.0;708.0;1291.0;2644.0;1916.0;2067.0;2167.0;360.0 2 68.05:[C]([c])N([C])[C];69.056:[C]([c])N([C])[C];70.0655:[C]([c])N([C])[C];71.0369:N([C])([C])[C]=O;86.0603:C([c])(N([C])[C])=O;91.0552:[c]1[c][c][c]c([c]1)-[c];96.0455:[c][c]C(N([C])[C])=O;98.0491:[c][c]C(N([C])[C])=O;103.0547:[c]1[c][c][c]c([c]1)-[c][c];104.0588:[c]1[c][c][c]c([c]1)-[c][n];114.0557:[C]([C])(c1[c][c]no1)[O];115.0544:[c]([c]C(N([C])[C])=O)o;117.0571:[c]1[c][c][c]c([c]1)-c([c])[n];118.0654:[c]1[c][c][c]c([c]1)-c([c])[n];124.0648:[C]([C])[c][c]C(N([C])[C])=O;126.0433:[c]([c]C(N([C])[C])=O)o[n];128.0504:[c]([c]C(N([C])[C])=O)o[n];131.0498:[c]1[c][c][c]c([c]1)-[c][c][C]=O;141.0691:[c]1c([c]on1)C(N([C])[C])=O;143.0857:[C]([C])([c][c]C(N([C])[C])=O)[O];146.0601:[c]1[c][c][c]c([c]1)-c2[c][c]on2;148.0769:[c]([c])c([c])-[c][c]C(N([C])[C])=O;151.0518:c1(-[c])c([c]on1)C(N([C])[C])=O;152.0592:c1(-[c])c([c]on1)C(N([C])[C])=O;153.0674:[C]([C])c([c]C(N([C])[C])=O)o[n];158.0963:[c]1[c][c][c]c([c]1)-[c][c][C]N([C])[C];160.1136:[c]1[c][c][c]c([c]1)-[c][c][C]N([C])[C];162.0913:[c]([c])c([c][c])-[c][c]C(N([C])[C])=O;168.0814:[C]([C])c1c([c]no1)C(N([C])[C])=O;169.0614:[C]([C])(c1c([c]no1)C([N][C])=O)[O];170.0692:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;170.0966:[C]([C])(c1c([c]no1)[C]N([C])[C])[O];197.1078:[C]([C])(c(c([c]-[c][c])C(N([C])[C])=O)o)[O];215.1185:[c]1[c][c][c]c([c]1)-[c]c([c][C][C])C(N([C])[C])=O;233.1291:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];234.1356:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];243.1129:[c]1[c][c][c]c([c]1)-c2c(c([C][C])on2)C(N([C])[C])=O 260.116092372 CNP0017307 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H6NO-H]+;86.0603:[C4H6NO+H]+H+;91.0552:[C7H5+H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C8H5+H]+H+;104.0588:[C7H5N]+H+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C5H6N2O2]+;128.0504:[C5H6N2O2+H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H6N2O2+2H]+H+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H9N2O2]+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C11H8NO]+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C14H14NO+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA DZFNJISHXKDZEC 222.32664431121464 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 37 55 376 376_CNP0017307 0.657686263628149
0.5377537827427811 InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19) 708.0;708.0;808.0;696.0;348.0;348.0;1672.0;1572.0;1784.0;1730.0;1584.0;1572.0;1573.0;1224.0;1324.0;1572.0;1772.0;1685.0;1585.0;1585.0;1685.0;1325.0;1225.0;2648.0;2549.0;2649.0;1684.0;1784.0;1324.0;360.0 2 68.05:[C]([C])([C])N=[C];69.056:[C]([C])([C])N=[C];70.0655:[C]([C])([C])N=[C];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];87.0644:[C]([C])([C])N=[C][O];96.0455:[C]([C])N=C([C][c])[O];98.0491:[C]([C])N=C([C][c])[O];104.0588:[c]1[c][c][c]c([c]1)n[c];115.0544:[c]([C]C(=[N])[O])c([n])[O];124.0648:[C]([C])([C])N=[C][C][c][c][O];126.0433:[C]([C])N=C([C][c][c][O])[O];131.0498:[c]1[c][c]c([c][c]1)c([c][C])[O];141.0691:[C]([C])([C])N=C([C][c][c][O])[O];143.0857:[C]([C])([C])N=C([C][c][c][O])[O];146.0601:[c]1[c][c][c]c([c]1)nc([c][C])[O];148.0769:[c]1[c][c][c]c([c]1)nc([c][C])[O];151.0518:[C]([C])([C])N=[C][C]c([c][O])[c][O];152.0592:[C]([C])([C])N=[C][C]c([c][O])[c][O];153.0674:[C]([C])([C])N=[C][C]c([c][O])[c][O];168.0814:[C]([C])([C])N=[C][C]c([c][O])c([n])[O];169.0614:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0692:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0966:[C]([C])([C])N=C([C][c]c(n[c])[O])[O];197.1078:[C]([C])([C])N=C([C]c(c([c][c])[O])[c][O])[O];198.1141:[C]([C])([C])N=C([C]c(c([c][c])[O])[c][O])[O];215.1185:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];216.1219:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];233.1291:[c]1[c][c][c]c([c]1)nc([c][C]C(=N[C]([C])[C])[O])[O];243.1129:[c]1[c][c]c2c([c]1)nc(c([C][C]=N[C]([C])[C])c2[O])[O] 260.116092372 CNP0422630 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;104.0588:[C7H3N+2H]+H+;115.0544:[C4H4N2O2+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;131.0498:[C9H7O]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C8H10NO2-H]+;152.0592:[C8H10NO2]+;153.0674:[C8H10NO2]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA KPOCDUZAWSRFAC 214.08910682405147 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;115.0544_5.9;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;243.1129_29.7 30 55 376 376_CNP0422630 0.6573787980906416
0.4556815568009239 InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18) 1613.0;1713.0;1256.0;2020.0;1449.0;1349.0;1056.0;1156.0;1256.0;1714.0;1756.0;1156.0;696.0;796.0;696.0;2077.0;1656.0;1572.0;448.0;348.0;1877.0;2342.0;1521.0;1061.0;1936.0;360.0 2 71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];91.0552:[c]1[c][c]c([C])[c][c]1;93.0698:[c]([c][c][c][C][C])[c];96.0455:C([C])(=N[C]([C])[C])[O];98.0491:C([C])(=N[C]([C])[C])[O];103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0588:[c]1[c][c]c([C][C])[c][c]1;105.0712:[c]1[c][c]c([C][C])[c][c]1;114.0557:[C]([C]C(=N[C][C])[O])[O];115.0544:[C]([C])(N=[C][O])N=[C][O];124.0648:[C]=1[C]C(=NC([C])([C])N1)[O];126.0433:C=1([C]C(=N[C]([C])N1)[O])[O];128.0504:C=1([C]C(=N[C]([C])N1)[O])[O];141.0691:C=1([C]C(=NC([C])([C])N1)[O])[O];146.0601:[c]([c])[c][C]1[C][C]([C])N=C([C]1)[O];148.0769:[c]([c])c([C]([C])[C])c([c][c])O[C];151.0518:[C]1([C][C]2N=C([C]1C(=N2)[O])[O])[c];152.0592:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];153.0674:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];162.0913:[c][c][c][c][C]1[C][C]([C])N=C([C]1)[O];197.1078:[C]1([C][C]([C])N=C([C]1[C][O])[O])[c][c]O[C];215.1185:[c]1[c][c]c([C]2[C]C([C])([N])N=[C][C]2)c([c]1)O[C];233.1291:[c]1[c][c]c([C]2[C]C([C])([N])N=C([C]2)[O])c([c]1)O[C];234.1356:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];243.1129:[c]1[c][c]c([C]2[C]C3([C])N=[C][C]2C(=N3)[O])c([c]1)O[C] 260.116092372 CNP0398626 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;91.0552:[C7H4+2H]+H+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H5N2O2+H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C5H6N2O2]+;128.0504:[C5H6N2O2+H]+H+;141.0691:[C6H8N2O2]+H+;146.0601:[C9H10NO-2H]+;148.0769:[C10H11O]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H11NO]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C14H16O3+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA GCJMOFKZDMMILQ 181.4147303513556 71.0369_4.9;86.0603_309.2;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 26 55 376 376_CNP0398626 0.6589381750165573
0.433876205272293 InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2 612.0;2020.0;696.0;796.0;1920.0;1439.0;796.0;696.0;1639.0;1439.0;696.0;1408.0;1308.0;1408.0;2120.0;1555.0;1244.0;1091.0;712.0;612.0;1291.0;1324.0;2648.0;696.0;796.0;843.0 2 91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]([c])[c][C]=[C][C][C];103.0547:[c]1[c][c][c]c([c]1)[C]=[C];104.0588:[c]1[c][c][c]c([c]1)[C]=[C];105.0712:[c]([c])c([c])[C]=[C][C][C];114.0557:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0544:[c]1[c][c][c]c([c]1)[C]=[C][C];117.0724:[c]1[c][c][c]c([c]1)[C]=[C][C];126.0433:[c]1[c][c][c]c([c]1)[C]=C([C])[C];128.0504:[c]1[c][c][c]c([c]1)[C]=C([C])[C];131.0498:[c]1[c][c][c]c([c]1)[C]=[C][C]=O;141.0691:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];143.0857:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];144.0821:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];148.0769:[c]([c])c([c][c])[C]=C([C][C])[C]=O;152.0592:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C][C]2;153.0674:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C];168.0814:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;169.0614:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0692:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0966:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;197.1078:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C][c])C2=O;198.1141:[c]([c])c([c][c])[C]=C1[C][C]C(=[C][c][c])C1=O;233.1291:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;234.1356:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;243.1129:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C]c3[c][c][c][c][c]3)[C]2 260.120115132 CNP0028599 C19H16O 91.0552:[C7H6]+H+;93.0698:[C7H7+H]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H8]+H+;114.0557:[C9H6]+;115.0544:[C9H8-H]+;117.0724:[C9H8]+H+;126.0433:[C10H8-2H]+;128.0504:[C10H8]+;131.0498:[C9H6O]+H+;141.0691:[C11H10-H]+;143.0857:[C11H10]+H+;144.0821:[C11H10+H]+H+;148.0769:[C10H9O+2H]+H+;152.0592:[C12H10-2H]+;153.0674:[C12H11-2H]+;168.0814:[C13H11]+H+;169.0614:[C12H10O-H]+;170.0692:[C12H10O]+;170.0966:[C13H11+2H]+H+;197.1078:[C14H11O+H]+H+;198.1141:[C14H11O+2H]+H+;233.1291:[C18H16]+H+;234.1356:[C18H16+H]+H+;243.1129:[C19H16-H]+ UHFFFAOYSA CVTOCKKPVXJIJK 172.7336417517762 91.0552_51.1;93.0698_19.0;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0724_5.2;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;148.0769_17.8;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;233.1291_104.7;234.1356_7.7;243.1129_29.7 26 55 376 376_CNP0028599 0.6038811851111943
0.4249569045108641 InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3 710.0;610.0;1934.0;610.0;1834.0;961.0;1409.0;1061.0;1465.0;1629.0;753.0;2242.0;610.0;653.0;1303.0;653.0;1977.0;753.0;843.0;1529.0;653.0;1837.0;2067.0 2 68.05:C(=[C])([C])[C][n];69.056:C(=[C])([C])[C][n];70.0655:C(=[C])([C])[C][n];71.0369:n([C])([c])c=O;86.0603:[C]([C])[C]nc=O;96.0455:C(=[C])([C])[C]nc=O;96.0686:C(=[C])([C])[C]n[c][n];98.0491:C(=[C])([C])[C]nc=O;119.0721:C(=[C])([C])[C]n[c]n[c][c];121.0846:C(=[C])([C])[C]n[c]n[c][c];124.0648:C(=[C])([C])[C]n([c][n])c=O;126.0433:[c]([c]c([c]O[C])O[C])[n];131.0498:C(=[C])([C])[C]n1[c]n[c][c][c]1;146.0601:C(=[C])([C])[C]nc(c([c])[c][c])=O;148.0769:C(=[C])([C])[C]nc(c([c])[c][c])=O;151.0518:[c]1[c]c(c([c]c1[n])O[C])O[C];152.0592:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0674:[c]([c]c(c([c])O[C])O[C])n[c];162.0913:C(=[C])([C])[C]n([c])c(c([c])[c][c])=O;215.1185:C(=[C])([C])[C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];233.1291:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.1356:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1129:C(=[C])([C])[C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C] 260.116092372 CNP0118004 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;119.0721:[C7H8N2-H]+;121.0846:[C7H9N2]+;124.0648:[C6H8N2O]+;126.0433:[C6H7NO2]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA XPVPKLRJEIDKQB 169.1827134370185 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;96.0455_6.7;96.0686_6.7;98.0491_9.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 23 55 376 376_CNP0118004 0.6029404155998511
0.4032294309603462 InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3 710.0;610.0;1934.0;610.0;1834.0;961.0;1365.0;1061.0;1629.0;753.0;2242.0;610.0;653.0;1303.0;653.0;1977.0;753.0;843.0;1529.0;653.0;1837.0;2067.0 2 68.05:[C]([C])=[C][C][n];69.056:[C]([C])=[C][C][n];70.0655:[C]([C])=[C][C][n];71.0369:[C]([C])nc=O;96.0455:[C]([C])=[C][C]nc=O;96.0686:[C]([C])=[C][C]n[c][n];98.0491:[C]([C])=[C][C]nc=O;119.0721:[C]([C])=[C][C]n[c]n[c][c];121.0846:[C]([C])=[C][C]n[c]n[c][c];124.0648:[C]([C])=[C][C]n([c][n])c=O;126.0433:[c]([c]c([c]O[C])O[C])[n];131.0498:[C]([C])=[C][C]n1[c]n[c][c][c]1;146.0601:[C]([C])=[C][C]nc(c([c])[c][c])=O;148.0769:[C]([C])=[C][C]nc(c([c])[c][c])=O;151.0518:[c]1[c]c(c([c]c1[n])O[C])O[C];152.0592:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0674:[c]([c]c(c([c])O[C])O[C])n[c];162.0913:[C]([C])=[C][C]n([c])c(c([c])[c][c])=O;215.1185:[C]([C])=[C][C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];233.1291:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.1356:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1129:[C]([C])=[C][C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C] 260.116092372 CNP0395894 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;119.0721:[C7H8N2-H]+;121.0846:[C7H9N2]+;124.0648:[C6H8N2O]+;126.0433:[C6H7NO2]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA OTHGQAVFSGHQTI 160.53262941111302 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;96.0455_6.7;96.0686_6.7;98.0491_9.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 22 55 376 376_CNP0395894 0.5926932995869613
0.3780423533402081 InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3 1817.0;1917.0;2021.0;1921.0;753.0;1685.0;1585.0;1201.0;1585.0;1481.0;2122.0;1381.0;1201.0;1481.0;1001.0;1569.0;1121.0;1201.0;1818.0;1482.0;1570.0;1326.0;1572.0;1672.0;1772.0;1122.0;1380.0;1280.0;1280.0;360.0 2 68.05:c([C])([c][C])[n];69.056:c([C])([c][C])[n];91.0552:[C]=[C][C]([C])[c][c][C];93.0698:[C]=[C][C]([C])[c][c][C];96.0686:c1([C])[c]c([C])nn1;103.0547:[C]1=[C][C]([C][C]1)[c][c][C];104.0588:[C]1=[C][C]([C][C]1)[c][c][C];105.0457:c1([C])c(c([C])nn1)[C];105.0712:[C]1=[C][C]([C][C]1)[c][c][C];117.0571:[C]1=[C][C]([C][C]1)[c]c([C])[n];117.0724:[C]=[C][C]([C])c([c][C])[c][C];118.0654:[C]1=[C][C]([C][C]1)[c]c([C])[n];119.0721:c1([C])c(c([C])nn1)[C][C];120.0813:[C]1=[C][C]([C][C]1)[c]c([C])[n];121.0846:c1([C])c(c([C])nn1)[C][C];124.0648:[C]1=[C][C]([C][C]1[O])[c][c][n];126.0433:[c]([C])n[C]C(F)(F)F;131.0498:[C]=[C][C]c1c([C])nnc1[C];132.0807:[C]=[C][C]([C])c(c([C])[n])[c][C];144.0821:[C]1=[C][C]([C][C]1)c(c([C])[n])[c][C];146.0601:[C]1=[C][C]([C][C]1[O])c([c][n])[c][C];148.0769:[C]1=[C][C]([C][C]1[O])c([c][C])[c][C];151.0518:[c]([C])n([C]C(F)(F)F)n[c];152.0592:[c]([C])n([C]C(F)(F)F)n[c];153.0674:[c]([C])n([C]C(F)(F)F)n[c];162.0913:[C]1=[C][C]([C][C]1[O])c(c([C])[n])[c][C];169.0614:c1([C])c(c([C])n([C][C](F)F)n1)[C];170.0692:c1([C])c(c([C])n([C][C](F)F)n1)[C];217.1237:c1([C])c(c([C])n([C][C](F)F)n1)[C][C][C][O];243.1129:[C]1=[C][C]([C][C]1)c2c([C])nn([C]C(F)(F)F)c2[C] 260.11364776 CNP0010529 C12H15F3N2O 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;91.0552:[C7H8-H]+;93.0698:[C7H8]+H+;96.0686:[C5H6N2+H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0457:[C6H7N2-2H]+;105.0712:[C8H8]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H11-2H]+;118.0654:[C8H8N]+;119.0721:[C7H9N2-2H]+;120.0813:[C8H8N+H]+H+;121.0846:[C7H9N2]+;124.0648:[C7H7NO+2H]+H+;126.0433:[C4H5F3N+H]+H+;131.0498:[C8H9N2-2H]+;132.0807:[C9H11N-H]+;144.0821:[C10H11N-H]+;146.0601:[C9H10NO-2H]+;148.0769:[C10H13O-H]+;151.0518:[C5H5F3N2]+H+;152.0592:[C5H5F3N2+H]+H+;153.0674:[C5H5F3N2+2H]+H+;162.0913:[C10H13NO-H]+;169.0614:[C8H9F2N2-2H]+;170.0692:[C8H9F2N2-H]+;217.1237:[C10H13F2N2O+H]+H+;243.1129:[C12H13F3N2]+H+ UHFFFAOYSA YAZHTPRBHQLVTK 150.50521700742814 68.05_91.6;69.056_6.4;91.0552_51.1;93.0698_19.0;96.0686_6.7;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;132.0807_6.4;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;217.1237_6.9;243.1129_29.7 30 55 376 376_CNP0010529 0.5825325449988688
0.3730428084571141 InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 1470.0;1570.0;2346.0;2246.0;1469.0;2450.0;2550.0;2650.0;2346.0;2446.0;305.0;2446.0;1673.0;2650.0;1291.0;1303.0;1965.0;1967.0;2167.0;843.0;2067.0;348.0;2446.0;2067.0 2 68.05:[c]([c][c][C])[n];69.056:[c]([c][c][C])[n];71.0369:[c]([C])n[C]=O;96.0455:[c][c]c([c])C([n])=O;96.0686:c1([C])[c]c([C])nn1;98.0491:c([C])([c])n([C]=O)[n];105.0457:c1([C])[c]c([C])n([C])n1;119.0721:c1([C])[c]c([C])n([C][c])n1;121.0846:c1([C])[c]c([C])n([C][c])n1;124.0648:c1([C])[c]c([C])n([C]=O)n1;126.0433:c([c])([c][c]O[C])C([n])=O;131.0498:c1([C])[c]c([C])n([C][c][c])n1;146.0601:[c]([C])[c]c([C])nC(c([c])[c])=O;148.0769:[c]([C])[c]c([C])nC(c([c])[c])=O;151.0518:[c][c]c([c][c]O[C])C(n[n])=O;152.0592:[c][c]c([c][c]O[C])C(n[n])=O;153.0674:[c][c]c([c][c]O[C])C(n[n])=O;162.0913:[c][c]c([c])C(nc([C])[c][c][C])=O;169.0614:[c]([c]c(c([c])O[C])O[C])C([n])=O;170.0692:[c]([c]c([c]O[C])O[C])C(n[n])=O;215.1185:[c]1[c]c([c]c([c]1)O[C])[C]n2c([C])[c]c([C])n2;233.1291:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c][c][C];234.1356:c1([C])[c]c([C])n([C][c][c]c(c([c])O[C])O[C])n1;243.1129:[c]1[c]c([c]c(c1O[C])O[C])[C]n2c([C])[c]c([C])n2 260.116092372 CNP0287215 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H3NO+H]+H+;96.0455:[C5H3NO+2H]+H+;96.0686:[C5H7N2]+H+;98.0491:[C4H4N2O+H]+H+;105.0457:[C6H7N2-2H]+;119.0721:[C7H7N2]+;121.0846:[C7H7N2+H]+H+;124.0648:[C6H7N2O]+H+;126.0433:[C6H5NO2+2H]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H6N2O2+2H]+H+;162.0913:[C10H10NO+H]+H+;169.0614:[C8H8NO3+2H]+H+;170.0692:[C7H7N2O3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C14H16NO2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA HQUSXGZKUOWKDF 148.51481148561274 68.05_91.6;69.056_6.4;71.0369_4.9;96.0455_6.7;96.0686_6.7;98.0491_9.4;105.0457_5.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 24 55 376 376_CNP0287215 0.5777230812141315
0.3458138253673708 InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3 1772.0;1070.0;1001.0;1101.0;1201.0;1934.0;1834.0;1244.0;765.0;1496.0;753.0;1729.0;1303.0;1596.0;2167.0;843.0;696.0;1113.0 2 71.0369:C([C])([N][C])=O;86.0603:[C]([C])[N]C([C])=O;87.0644:[C]([C])[N]C([C])=O;91.0552:[C][C]c([c])c([c])[C];93.0698:[C][C]c([c])c([c])[C];96.0455:[C]([C])N([C])C([C])=O;96.0686:C([C][C][N][C][C])#N;98.0491:C([C]C([N][C])=O)#N;104.0588:[C]1[C]c([c])c([c])[C][N]1;124.0648:C([C]C(N([C][C])[C])=O)#N;131.0498:c1([C])[c][c]c([c]c1[C])O[C];146.0601:[C]1[C]c([c])c([c])[C]N1C([C])=O;148.0769:[C][C]c1[c][c]c([c]c1[C])O[C];162.0913:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];215.1185:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1)O[C])#N;233.1291:C([C][C][N][C]c1[c]c(c([c]c1[C])O[C])O[C])#N;234.1356:C([C][C]N1[C][C][c]c([c]c([c]O[C])O[C])[C]1)#N;243.1129:C([C][C]N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])#N 260.116092372 CNP0385298 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;91.0552:[C7H8-H]+;93.0698:[C7H8]+H+;96.0455:[C5H8NO-2H]+;96.0686:[C5H6N2+H]+H+;98.0491:[C4H4N2O+H]+H+;104.0588:[C7H8N-2H]+;124.0648:[C6H8N2O]+;131.0498:[C9H8O-H]+;146.0601:[C9H10NO-2H]+;148.0769:[C10H10O+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA ULPHKIOVWKTWFC 137.67448110303934 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;124.0648_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 18 55 376 376_CNP0385298 0.5807855563061685
0.3128575093446494 InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3 1079.0;1440.0;1440.0;1704.0;360.0;1408.0;1092.0;896.0;796.0 2 93.0698:[C]1[C][C]([C])C1([C])[C];104.0588:[C]=1[C][C]2[C][C]([C]1)[C]2[C];105.0712:[C]=1[C][C]2[C][C]([C]1)[C]2[C];126.0433:[O][C]P(O[C])O[C];151.0518:[C](=[C])[C]([O])P(O[C])O[C];215.1185:[C]=1[C][C]2[C][C](C1[C]([O])[P]O[C])C2([C])[C];233.1291:[C]1[C][C](C(=[C])[C]([O])P(O[C])O[C])C1([C])[C];234.1356:[C]1([C])[C][C]([C][C]([O])P(O[C])O[C])C1([C])[C];243.1129:[C]=1[C][C]2[C][C](C1[C]P(=O)(O[C])O[C])C2([C])[C] 260.117745782 CNP0025951 C12H21O4P 93.0698:[C7H10-H]+;104.0588:[C8H10-2H]+;105.0712:[C8H10-H]+;126.0433:[C3H8O3P+2H]+H+;151.0518:[C5H9O3P+2H]+H+;215.1185:[C11H17O2P+2H]+H+;233.1291:[C11H19O3P+2H]+H+;234.1356:[C11H20O3P+2H]+H+;243.1129:[C12H19O3P]+H+ UHFFFAOYSA FXHOTHKTMNVZEB 124.55400015443682 93.0698_19.0;104.0588_17.8;105.0712_9.0;126.0433_5.8;151.0518_6.7;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 9 55 376 376_CNP0025951 0.5445809170304221
0.2202865570786995 InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2 1160.0;1584.0;1584.0;1684.0;696.0;796.0;696.0;448.0;808.0;908.0;1324.0;1056.0;1156.0;2284.0;1397.0;708.0;808.0;796.0;1784.0 2 91.0552:[c]1[c][c]c([C])[c][c]1;103.0547:[c]1[c][c][c]c([c]1)C#[C];104.0588:[c]1[c][c]c2[C][C]c2[c]1;105.0712:[c]1[c][c]c2[C][C]c2[c]1;114.0557:[c]1[c][c][c]c([c]1)C#C[C];115.0544:[c]1[c][c][c]c([c]1)C#C[C];117.0724:[c]1[c][c]c2[C][C]([C])c2[c]1;126.0433:[c]1[c][c]c2[C][C](C#[C])c2[c]1;128.0504:[c]1[c][c]c2[C][C](C#[C])c2[c]1;131.0498:[c]1[c][c]c2[C][C](c2[c]1)O[C];141.0691:[c]1[c][c]c2[C][C](C#C[c])c2[c]1;148.0769:[c]1[c][c]c2[C][C](c2[c]1)O[C][C];151.0518:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;152.0592:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;153.0674:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;169.0614:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;170.0692:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;197.1078:[C](=[C])[C]OC1(C#C[c])[C]c2[c][c][c][c]c21;198.1141:[C](=[C])[C]O[C](C#Cc([c][c])[c][c][c])[C][c] 260.120115132 CNP0205012 C19H16O 91.0552:[C7H6]+H+;103.0547:[C8H5+H]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C9H5]+H+;115.0544:[C9H5+H]+H+;117.0724:[C9H6+2H]+H+;126.0433:[C10H6]+;128.0504:[C10H6+H]+H+;131.0498:[C9H8O-H]+;141.0691:[C11H6+2H]+H+;148.0769:[C10H9O+2H]+H+;151.0518:[C12H7]+;152.0592:[C12H7]+H+;153.0674:[C12H7+H]+H+;169.0614:[C12H10O-H]+;170.0692:[C12H10O]+;197.1078:[C14H11O+H]+H+;198.1141:[C14H12O+H]+H+ UHFFFAOYSA MPDRAEUSYLIEHX 87.69989865953634 91.0552_51.1;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0724_5.2;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4 19 55 376 376_CNP0205012 0.519839943988517
1.0 InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19) 448.0;896.0;796.0;348.0;1244.0;1044.0;1903.0;796.0;1044.0;696.0;1044.0;1091.0;1091.0;348.0;348.0;448.0;1291.0;348.0;1144.0;696.0;348.0;348.0;1508.0;348.0;348.0 2 57.0693:[C]([C])[C]=[C];67.0532:[C]([C][C][C])[C];79.0206:[C]1=[C][C][C]C1=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]([C][C])[C][C][C]=[C];95.0827:[C]([C][C])[C][C][C]=[C];105.0696:[C]([C])[C]=[C][C][C][C][C];107.0499:[C]([C])[C]1[C]=[C]C([C]1)=O;121.1006:[C]([C])[C]=[C][C][C][C][C]=[C];123.0805:[C]([C])[C]1[C]=[C]C([C]1[C])=O;123.1158:[C]([C])[C]=[C][C][C][C][C][C];133.101:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;134.1053:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;149.0952:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;150.0994:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;151.1119:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;173.1294:[C]([C])[C]=[C][C][C]1[C]([C][C][C])[C]=[C][C]1;177.125:[C]([C])[C]=[C][C][C]1[C]([C][C])[C]=[C]C1=O;183.1382:[C](=[C])[C][C][C][C][C][C][C][C]C(=O)[O];203.1418:[C]([C])=[C][C][C]1[C]([C][C][C][C][C])[C]=[C]C1=O;205.1581:[C]([C])[C]=[C][C][C]1[C]([C][C][C][C])[C]=[C]C1=O;209.1179:[C]([C][C][C]C(=O)[O])[C][C]1[C]=[C]C([C]1[C])=O;220.1093:[C](=[C])[C][C]([C][C][C][C][C][C]C(=O)[O])C([C])=O;235.1309:[C](=[C])[C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O;249.1485:[C]([C])=[C][C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O 264.172544628 CNP0347048 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA SZVNKXCDJUBPQO 1128.5975181683348 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0347048 1.0
0.9619716017714576 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16(17)15-18-2/h3-9,14-15H2,1-2H3 348.0;696.0;708.0;1091.0;696.0;796.0;696.0;696.0;708.0;796.0;796.0;908.0;696.0;696.0;796.0;808.0;708.0;808.0;908.0;448.0;708.0;1091.0;1191.0;448.0;448.0;348.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]C#[C];79.0206:C(#[C])C#C[C][O];87.0441:[C]([C]O[C])O[C];91.0542:[C]([C])[C]C#CC#[C];93.0708:[C]([C])[C][C][C]C#[C];95.0827:[C]([C])[C][C][C]C#[C];105.0696:[C]([C])[C][C]C#CC#[C];107.0499:[C]([C])C#CC#C[C][O];117.0683:[C]([C])[C][C][C]C#CC#[C];121.1006:[C]([C])[C][C][C][C][C]C#[C];123.0805:[C]([C])[C]C#CC#C[C][O];123.1158:[C]([C])[C][C][C][C][C]C#[C];133.101:[C]([C])[C][C][C][C]C#CC#[C];134.1053:[C]([C])[C][C][C][C]C#CC#[C];134.997:C(#[C])C#C[C]OC([C][O])=O;149.0952:[C]([C])[C][C][C]C#CC#C[C][O];150.0994:[C]([C])[C][C][C]C#CC#C[C][O];151.1119:[C]([C])[C][C][C]C#CC#C[C][O];153.053:C(#[C])C#C[C]OC([C]O[C])=O;177.125:[C]([C])[C][C][C][C][C]C#CC#C[C][O];203.1418:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];205.1581:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];209.1179:[C]([C])[C][C]C#CC#C[C]OC([C]O[C])=O;220.1093:[C]([C])[C][C][C]C#CC#C[C]OC([C]O[C])=O;235.1309:[C]([C])[C][C][C][C]C#CC#C[C]OC([C]O[C])=O;249.1485:[C]([C])[C][C][C][C][C]C#CC#C[C]OC([C]O[C])=O 264.172544628 CNP0275464 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H6]+H+;79.0206:[C5H2O]+H+;87.0441:[C4H7O2]+;91.0542:[C7H6]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H8]+H+;107.0499:[C7H6O]+H+;117.0683:[C9H10-H]+;121.1006:[C9H14-H]+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H14]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;134.997:[C7H4O3-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H7O3+H]+H+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA VRBUUBUBJKCKMZ 1085.6787623076848 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;134.997_233.1;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0275464 0.81175893209605
0.9306088504423584 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12H,2-3,6,10-11,13-14H2,1H3,(H,18,19) 612.0;696.0;696.0;348.0;796.0;348.0;612.0;796.0;696.0;448.0;696.0;348.0;348.0;796.0;796.0;696.0;696.0;612.0;448.0;696.0;696.0;796.0;1291.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C][C]=[C];79.0206:[C](=[C])[C]=[C][C]=O;87.0441:[C]([C])[C]C(=O)[O];91.0542:[C](=[C])[C][C]=[C][C]=[C];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C]([C])[C]=[C][C][C]=[C];105.0696:[C]([C])=[C][C][C]=[C][C]=[C];107.0499:[C]([C])=[C][C]=[C]C([C])=O;121.1006:[C]([C])[C]=[C][C][C]=[C][C]=[C];123.0805:[C]([C])=[C][C]=[C]C([C][C])=O;123.1158:[C]([C])[C][C]=[C][C][C]=[C][C];134.1053:[C]([C])[C][C]=[C][C][C]=[C][C]=[C];149.0952:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]=O;150.0994:[C]([C])=[C][C]=[C]C([C][C][C][C])=O;151.1119:[C]([C])=[C][C]=[C]C([C][C][C][C])=O;173.1294:[C]([C])[C][C]=[C][C][C]=[C][C]=[C][C][C][C];177.125:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C])=O;203.1418:[C]([C])[C]=[C][C][C]=[C][C]=[C]C([C][C][C][C])=O;205.1581:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C][C][C])=O;209.1179:[C]([C])[C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;220.1093:[C](=[C])[C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;235.1309:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;249.1485:[C]([C])[C]=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O 264.172544628 CNP0157312 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H7O2]+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;134.1053:[C10H15-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA QODRBRVKXLAPIS 1050.2828389947326 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0157312 0.9024968661674663
0.8954879076401313 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3 696.0;448.0;348.0;808.0;696.0;708.0;612.0;1072.0;796.0;708.0;348.0;348.0;796.0;448.0;896.0;348.0;348.0;796.0;696.0;696.0;612.0;696.0;808.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])=[C]C#[C];87.0441:[C]([C])([C][C]=O)[O];91.0542:[C](=[C])C#C[C][C]=[C];93.0708:[C]([C])=[C]C#C[C][C];95.0827:[C]([C])=[C][C][C][C][C];105.0696:[C]([C])=[C]C#C[C][C]=[C];117.0683:[C](=[C])C#C[C][C]=[C][C][C];121.1006:[C]([C])=[C]C#C[C][C]=[C][C];123.1158:C(#[C])[C][C]=[C][C][C][C][C];133.101:[C]([C])=[C]C#C[C][C]=[C][C][C];134.1053:[C]([C])=[C]C#C[C][C]=[C][C][C];149.0952:C(#[C])[C][C]=[C][C][C][C][C][C][O];150.0994:C(#[C])[C][C]=[C][C][C][C][C][C][O];151.1119:C(#[C])[C][C]=[C][C][C][C][C][C][O];173.1294:[C]([C])[C][C][C][C]([C]C(=O)O[C])[O];177.125:[C](=[C])C#C[C][C]=[C][C][C][C][C][C][O];183.1382:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C];205.1581:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C]([C])[O];209.1179:C(#[C])[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];220.1093:C([C])#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];235.1309:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];249.1485:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)O[C])[O] 264.172544628 CNP0192271 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H6]+H+;93.0708:[C7H8]+H+;95.0827:[C7H12-H]+;105.0696:[C8H9]+;117.0683:[C9H10-H]+;121.1006:[C9H11+H]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H16O3]+H+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA VGPYOAIQASMNKF 1010.6454301124072 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0192271 0.8404170758649657
0.8893057796070041 InChI=1S/C16H24O3/c1-7-16(5)9-14(17)12(8-13(16)10(2)3)11(4)15(18)19-6/h7,11-13H,1-2,8-9H2,3-6H3 1144.0;796.0;1244.0;348.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;348.0;1144.0;1156.0;348.0;696.0;896.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C](=[C])[C]([C])[C][C]=[C];93.0708:[C](=[C])[C]([C])[C][C]=[C];95.0827:[C](=[C])C([C])([C])[C][C];105.0696:[C](=[C])[C]([C])[C]([C])[C]=[C];107.0499:C(=[C])([C])[C][C][C][C]=O;121.1006:[C](=[C])[C]([C])[C]([C])C(=[C])[C];123.0805:[C](=[C])[C]([C])[C]C([C][C])=O;123.1158:[C](=[C])[C]([C])[C]([C])C(=[C])[C];133.101:[C](=[C])[C]([C])[C]([C][C])C(=[C])[C];134.1053:[C](=[C])[C]([C])[C]([C][C])C(=[C])[C];149.0952:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];150.0994:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];151.1119:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];153.053:[C]([C])([C]([C][C])[C]=O)C(=O)O[C];177.125:[C](=[C])C1([C])[C]C([C][C][C]1C(=[C])[C])=O;183.1382:[C](=[C])[C]([C])[C][C][C][C]([C])C(=O)O[C];203.1418:[C](=[C])C([C])([C])[C]([C][C][C]([C])[C]=O)C(=[C])[C];205.1581:[C](=[C])C1([C])[C]C([C]([C][C]1C(=[C])[C])[C][C])=O;209.1179:[C](=[C])C1([C])[C]C([C]([C][C]1)[C]C(=O)O[C])=O;220.1093:[C](=[C])[C]1[C][C]([C]([C])C(=O)O[C])C([C][C]1[C])=O;235.1309:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]C(=O)O[C])=O;249.1485:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]([C])C(=O)O[C])=O 264.172544628 CNP0150982 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H7O2]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LIUOTEGBNWAUKT 1003.6682957572208 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0150982 0.8638559591241546
0.8733425802996191 InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13-6-7-14(12(3)4)15(9-13)18-5/h6-7,9,11-12H,8,10H2,1-5H3 348.0;1303.0;1772.0;708.0;1684.0;1572.0;1672.0;1584.0;696.0;708.0;1584.0;908.0;1784.0;720.0;820.0;348.0;348.0;448.0;1572.0;2167.0;2167.0;1967.0;448.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];79.0206:[c]([c])c([c])O[C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C]([C])([C])c([c])[c][c];93.0708:[c]([c][c])[c][C]([C])[C];95.0827:[c]([c][c])[c][C]([C])[C];105.0696:[c]([c])c([C]([C])[C])[c][c];107.0499:[c]1[c][c][c]c([c]1)O[C];117.0683:[c]1[c][c][c][c]c1[C]([C])[C];121.1006:[c]([c]c([c])[C])[c][C]([C])[C];123.0805:[c]1[c]c([c]c([c]1)O[C])[C];123.1158:[c]([c]c([c])[C])[c][C]([C])[C];133.101:[c]1[c]c([c][c]c1[C]([C])[C])[C];134.1053:[c]1[c]c([c][c]c1[C]([C])[C])[C];149.0952:[c]1[c][c][c]c(c1[C]([C])[C])O[C];150.0994:[c]1[c][c][c]c(c1[C]([C])[C])O[C];151.1119:[c]1[c][c][c]c(c1[C]([C])[C])O[C];153.053:c([c])([c][c]O[C])[C]OC([C])=O;183.1382:[C]([C])([C])[C][C]O[C]c([c])[c][c]O[C];203.1418:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];205.1581:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];209.1179:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]O[C]=O;220.1093:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C])=O;235.1309:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C])=O;249.1485:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C][C])=O 264.172544628 CNP0168478 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H8-H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;107.0499:[C7H6O]+H+;117.0683:[C9H9]+;121.1006:[C9H12]+H+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA STRDLKHJGYWBET 985.6522686368796 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0168478 0.7780096329588926
0.8678056804419618 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3 348.0;796.0;1156.0;1408.0;1056.0;696.0;448.0;1256.0;448.0;796.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;348.0;796.0;1656.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1([C])[C][C]=[C]O1;87.0441:[C]([C][C]=O)[C][O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C][C]=[C];107.0499:[C]([C])=[C][C]1[C][C]=[C]O1;121.1006:[C]([C])[C][C][C][C]=[C][C][C];123.0805:[C]([C])[C]=[C][C]1[C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C][C]=[C][C];149.0952:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;150.0994:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;151.1119:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;153.053:[C]1[C]C(C=2[C][C]OC2[C]1[O])=O;177.125:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=[C]O1;183.1382:[C]([C])[C][C][C][C][C]=[C][C]O[C][C][O];203.1418:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;205.1581:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1179:[C]([C])[C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;220.1093:[C]([C])[C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;235.1309:[C]([C])[C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;249.1485:[C]([C])[C][C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O 264.172544628 CNP0254729 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA CPAQHEJNJNOQTQ 979.4033371991812 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0254729 0.8410831679233293
0.8610728600625426 InChI=1S/C16H24O3/c1-10-5-6-15(3)11(2)7-12(17)8-13(15)16(10,4)9-14(18)19/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,19) 696.0;696.0;1144.0;348.0;696.0;696.0;1492.0;1144.0;1044.0;696.0;348.0;1539.0;1044.0;1244.0;696.0;1044.0;1539.0;1244.0;796.0;696.0;696.0;1756.0;796.0;696.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];87.0441:C([C][C][C])(=O)[O];93.0708:C([C])(=[C])[C]([C])[C][C];95.0827:[C]([C])[C]([C])C([C])=[C];105.0696:C1([C])=[C][C][C][C][C]1[C];107.0499:[C]1=[C]C([C][C][C]1[C])=O;121.1006:[C]1[C][C]([C])[C]([C])[C][C]1[C];123.0805:C1([C])=[C]C([C][C][C]1[C])=O;123.1158:[C]1[C][C]([C])[C]([C])[C][C]1[C];133.101:[C]([C])C1([C])C([C])=[C][C][C][C]1;134.1053:[C]1[C][C]([C])C([C])([C])[C][C]1[C];149.0952:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;150.0994:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;151.1119:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;153.053:C([C])([C][C][C]([C])[C]C(=O)[O])=O;177.125:[C]([C][C][C])C1([C])C([C])=[C]C([C][C]1)=O;183.1382:[C]1[C][C]([C])C([C])([C]C(=O)[O])[C][C]1[C];203.1418:[C]1[C][C]C([C])([C])[C]2[C]C([C]=C([C])C12[C])=O;205.1581:[C]1[C][C]([C])[C]([C])[C]2[C]C([C]=C([C])C12[C])=O;209.1179:C1([C])=[C]C([C][C]([C]1[C])[C]([C])[C]C(=O)[O])=O;220.1093:C1([C])=[C]C([C][C]([C]1[C])C([C])([C]C(=O)[O])[C])=O;235.1309:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=[C]C12[C])=O;249.1485:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=C([C])C12[C])=O 264.172544628 CNP0226041 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MJDNZVAXLBRIKN 971.8046928286954 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0226041 0.9433533658377721
0.8564786490330334 InChI=1S/C16H24O3/c1-12-6-3-2-4-7-13-8-5-9-14(13)15(17)10-11-16(18)19-12/h4,7,10-15,17H,2-3,5-6,8-9H2,1H3 708.0;796.0;696.0;1520.0;796.0;696.0;1156.0;1856.0;1520.0;796.0;796.0;696.0;1056.0;1056.0;796.0;696.0;696.0;1244.0;1156.0;796.0;1404.0;1068.0;1056.0;708.0;1144.0;796.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]1[C][C][C]([C]1[C])[C];93.0708:[C](=[C])[C]1[C][C][C][C]1;95.0827:[C](=[C])[C]1[C][C][C][C]1;105.0696:[C](=[C])[C]1[C][C][C][C]1[C];107.0499:[C]([C])=[C][C][C][C]([C])[O];117.0683:[C](=[C])[C]1[C][C][C][C]1[C][C];121.1006:[C][C][C]=[C][C]1[C][C][C][C]1;123.0805:[C](=[C])[C]1[C][C][C][C]1[C][O];123.1158:[C][C][C]=[C][C]1[C][C][C][C]1;133.101:[C](=[C])[C]1[C][C][C][C]1[C][C]=[C];134.1053:[C][C][C]=[C][C]1[C][C][C][C]1[C];149.0952:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];150.0994:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];151.1119:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];153.053:[C]([C])[C][C]OC([C]=[C][C][O])=O;173.1294:[C]([C][C]=[C][C]1[C][C][C][C]1[C][C]=[C])[C];177.125:[C][C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O];183.1382:[C]([C][C]=[C][C]([C])[C][C][O])[C][C]([C])[O];203.1418:[C]([C][C]=[C][C]1[C][C][C][C]1[C][C]=[C][C]=O)[C];205.1581:[C]([C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O])[C][C];209.1179:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)[O])[O];220.1093:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C])[O];235.1309:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C][C])[O];249.1485:[C]1[C][C]=[C][C]2[C][C][C][C]2[C]([C]=[C]C(=O)O[C][C]1)[O] 264.172544628 CNP0139165 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H12]+H+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA DDFOHHVPBOQQDW 966.6196776628498 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0139165 0.8833096945934129
0.8557268229304321 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3 696.0;696.0;1168.0;696.0;1256.0;796.0;696.0;1256.0;1168.0;1256.0;796.0;808.0;696.0;1056.0;1056.0;1256.0;1156.0;796.0;1244.0;1156.0;796.0;1156.0;1068.0;1056.0;696.0;1144.0;796.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C]=[C][C];79.0206:[C]([C]=[C][C]=O)[C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]=[C][C][C][C][C][C];93.0708:[C](=[C][C][C])[C]=[C][C];95.0827:[C](=[C][C][C])[C]=[C][C];105.0696:[C](=[C][C][C])[C]=[C][C][C];107.0499:[C]([C])[C][C][C]=[C][C]=O;117.0683:[C](=[C][C][C][C][C][C])[C]=[C];121.1006:[C](=[C][C][C][C][C])[C]=[C][C];123.0805:[C](=[C][C])[C]=[C][C][C]([C])[O];123.1158:[C](=[C][C][C][C][C])[C]=[C][C];133.101:[C](=[C][C][C][C][C][C])[C]=[C][C];134.1053:[C]=[C][C][C][C][C][C][C][C]=[C];149.0952:[C](=[C][C][C][C][C])[C]=[C][C][C][O];150.0994:[C](=[C][C][C][C][C])[C]=[C][C][C][O];151.1119:[C]=[C][C][C][C][C][C]([C][C]=[C])[O];153.053:[C]([C])[C]([C][C]=[C]C(=O)O[C])[O];173.1294:[C](=[C][C][C][C][C][C][C][C]=[C])[C]=[C][C];177.125:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C];183.1382:[C](=[C][C][C][C][C][C][O])[C]=[C][C][C][O];203.1418:[C](=[C][C][C][C][C][C][C][C]=[C][C]=O)[C]=[C][C];205.1581:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C][C][C];209.1179:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C][O])=O;220.1093:[C](=[C])[C]=[C][C][C]OC([C]=[C][C][C]([C][C])[O])=O;235.1309:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C]([C][C])[O])=O;249.1485:[C]1=[C][C][C][C][C][C]([C][C]=[C]C(=O)O[C][C][C]=[C]1)[O] 264.172544628 CNP0229675 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA IKJZVOVTPXBUBG 965.7711685893596 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 28 43 891 891_CNP0229675 0.8696756273577023
0.8556814081802134 InChI=1S/C16H24O3/c1-11(2)14-6-5-12(3)16(19-13(4)17)10-9-15(18)8-7-14/h7-8,11,14,16H,3,5-6,9-10H2,1-2,4H3 696.0;1044.0;1303.0;360.0;1244.0;696.0;696.0;1244.0;1044.0;448.0;796.0;696.0;348.0;1244.0;1044.0;796.0;960.0;1520.0;1044.0;1044.0;796.0;796.0;796.0;696.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;87.0441:C([C])(=O)O[C][C];91.0542:[C]([C][C]=[C])[C][C]=[C];93.0708:[C]([C][C]=[C])[C][C]=[C];95.0827:[C]=[C][C]([C])[C]([C])[C];107.0499:[C](=[C][C]([C])[C][C])[C]=O;121.1006:[C]([C][C]=[C])[C]([C]=[C])[C][C];123.0805:[C](=[C][C]([C])[C]([C])[C])[C]=O;123.1158:[C]([C][C]=[C])[C]([C])[C]([C])[C];134.1053:[C]([C]C(=[C])[C])[C]([C])[C]([C])[C];149.0952:[C]([C][C]=[C])[C]([C]=[C][C]=O)[C][C];150.0994:[C]([C][C]=[C])[C]([C]=[C][C]=O)[C][C];151.1119:[C](=[C][C]([C])[C]([C])[C])C([C][C])=O;153.053:[C]([C][C]=O)[C]([C]=[C])OC([C])=O;177.125:[C]([C][C]=[C])[C]([C]=[C]C([C])=O)[C]([C])[C];183.1382:[C]([C]C(=[C])[C]OC([C])=O)[C][C]([C])[C];203.1418:[C]1[C]C(=[C])[C]([C][C][C][C]=[C][C]1[C]([C])[C])[O];205.1581:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C]([C])[C])=O;209.1179:[C][C]C(=[C])[C]([C][C]C([C]=[C])=O)OC([C])=O;220.1093:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1)=O)OC([C])=O;235.1309:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C])=O)OC([C])=O;249.1485:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C][C])=O)OC([C])=O 264.172544628 CNP0181847 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZZBZHEMGDLGNDY 965.7199136149748 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0181847 0.8781033387843765
0.8550166145090137 InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3 696.0;796.0;1156.0;348.0;908.0;612.0;796.0;1291.0;1091.0;796.0;1144.0;696.0;348.0;1244.0;1091.0;696.0;1044.0;1291.0;1191.0;796.0;448.0;348.0;712.0;696.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C([C])=[C];79.0206:[C]([C])=C([C])[C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]([C][C]=[C][C])[C][C];107.0499:[C]([C])=[C]C([C][C][C])=O;121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C]1[C][C]=[C]C([C]1[C][C])=O;123.1158:[C]([C]C([C])=[C])[C][C]([C])[C];133.101:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];134.1053:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];149.0952:[C]([C])[C]([C])[C]1[C][C][C]=[C]C1=O;150.0994:[C]1[C]C([C])=[C]C([C]1[C]([C])[C])=O;151.1119:[C]1[C]C([C])=[C]C([C]1[C]([C])[C])=O;177.125:[C]([C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;183.1382:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C][C];203.1418:[C]([C][C]=C([C])[C]=O)[C]([C])[C][C][C]C([C])=[C];205.1581:[C]([C][C]=[C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;209.1179:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]([C])[C]=O;220.1093:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]C([C]=[C])=O;235.1309:[C]([C][C]=C([C])C(=O)O[C])[C][C]1[C][C][C]=[C]C1=O;249.1485:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]1[C][C][C]=[C]C1=O 264.172544628 CNP0288517 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OJRHQPUPEZWDBF 964.9696291275646 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0288517 0.9152925410224527
0.8477244180991439 InChI=1S/C16H24O3/c1-14-10-6-3-2-4-7-11-15(17)12-8-5-9-13-16(18)19-14/h2-4,6,9,13-15,17H,5,7-8,10-12H2,1H3 1060.0;696.0;696.0;1056.0;796.0;696.0;1056.0;1168.0;808.0;796.0;708.0;1068.0;1056.0;1068.0;1068.0;796.0;1244.0;1156.0;796.0;708.0;1068.0;1056.0;796.0;1144.0;796.0;348.0 2 57.0693:[C]([C][C])[C];67.0532:[C]([C]=[C])=[C][C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]([C]=[C][C][C][C])=[C];93.0708:[C]([C]=[C][C][C])=[C][C];95.0827:[C]([C]=[C][C][C])=[C][C];105.0696:[C]([C]=[C][C][C][C])=[C][C];107.0499:[C]([C][C]=[C][C]=O)[C][C];121.1006:[C]([C]=[C][C][C])=[C][C][C][C];123.0805:[C]([C]=[C][C][C][C]([C])[O])=[C];123.1158:[C]([C]=[C][C][C])=[C][C][C][C];133.101:[C]([C]=[C][C][C][C])=[C][C][C][C];134.1053:[C](=[C])[C][C][C][C][C][C][C]=[C];149.0952:[C]([C]=[C][C][C][C])=[C][C][C]([C])[O];150.0994:[C]([C]=[C][C][C][C])=[C][C][C]([C])[O];151.1119:[C](=[C])[C][C][C]([C][C][C][C]=[C])[O];153.053:[C]([C][C]=[C]C(=O)O[C])[C][C][O];173.1294:[C]([C]=[C][C][C][C][C][C][C][C]=[C])=[C][C];177.125:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C];183.1382:[C]([C]=[C][C][C][C]([C])[O])=[C][C][C]([C])[O];203.1418:[C]([C]=[C][C][C][C][C][C][C][C]=[C][C]=O)=[C][C];205.1581:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C][C][C];209.1179:[C](=[C])[C][C]([C])OC([C]=[C][C][C][C][C][O])=O;220.1093:[C]([C]=[C])=[C][C][C]OC([C]=[C][C][C][C][C][O])=O;235.1309:[C]([C]=[C])=[C][C][C]([C])OC([C]=[C][C][C][C][C][O])=O;249.1485:[C]=1[C]=[C][C][C][C]([C][C][C][C]=[C]C(=O)O[C][C][C]1)[O] 264.172544628 CNP0061029 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H6O2]+H+;91.0542:[C7H7]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H9]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA RULXJEXEFMKXHG 956.7396743573896 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0061029 0.876201190908033
0.8467821727896362 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,10,13-15,17H,2,4-7,9H2,1,3H3 696.0;1044.0;1156.0;1060.0;1244.0;1044.0;1244.0;1056.0;1044.0;1408.0;1044.0;1144.0;1044.0;1044.0;1044.0;796.0;796.0;808.0;1144.0;908.0;348.0;696.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]([C][C][C])[C][C]=[C];95.0827:[C]([C][C][C])[C][C]=[C];105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]([C])[C][C][C]1[C]=[C];123.0805:[C]([C])[C](C(=[C])[C][O])[C][C];123.1158:[C]1[C][C]([C])[C]([C][C])[C][C]1;133.101:[C]1[C][C]([C])[C]([C])[C][C]1[C]=[C];134.1053:[C]1[C][C]([C])[C]([C])[C][C]1[C]=[C];149.0952:[C]1[C][C]=[C][C]([C]1)[C]C(=[C])[C][O];150.0994:[C]1[C][C]=[C][C]([C]1)[C]C(=[C])[C][O];151.1119:[C]1[C][C]([C])[C][C][C]1C(=[C])[C][O];173.1294:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];177.125:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1)[C]=O;183.1382:[C][C][C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1[C]=[C])[C]=O;205.1581:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];209.1179:[C]1[C]C(=[C][C]([C]1)[C]C(=[C])[C][O])C(=O)O[C];220.1093:[C]1[C]C(=[C][C]([C]1[C])[C]C(=[C])[C][O])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)O[C] 264.172544628 CNP0302614 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZXPUMLJGXZTXFG 955.6762586395736 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0302614 0.9281444702308865
0.8430003739217652 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12,14,17H,2,5-9H2,1,3-4H3 1060.0;1044.0;1156.0;448.0;1244.0;1044.0;1144.0;1244.0;796.0;1044.0;696.0;1156.0;1056.0;1244.0;1144.0;796.0;1408.0;1244.0;1044.0;1492.0;1156.0;348.0;960.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C]C([C])([C])[C]=[C]1;121.1006:[C]1[C][C]C([C])([C])[C]=C1[C];123.0805:[C]1[C][C][C]([C])C(=[C]1)[C][O];123.1158:[C]1[C][C]C([C])([C])[C]=C1[C];133.101:[C]1[C][C]C([C])([C])C(=C1[C])[C];134.1053:[C]1[C][C]C([C])([C])C(=C1[C])[C];149.0952:[C]1[C][C]C([C])([C][C])C(=[C]1)[C][O];150.0994:[C]1[C][C]C([C])([C][C])C(=[C]1)[C][O];151.1119:[C]1[C][C]C([C])([C])C(=C1[C])[C][O];153.053:C(=[C])([C]([C])[C]([C])[O])C(=O)O[C];173.1294:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]=C1[C];177.125:[C]1[C][C]([C]=[C])[C](C(=C([C])[C])[C]1[C])[O];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C([C])([C][C][C]C(=[C])[C]=O)[C]=C1[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=C1[C])[O];209.1179:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];220.1093:[C]1[C][C][C]([C])C(=[C]1)[C]([C]C(=[C])C(=O)O[C])[O];235.1309:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O];249.1485:[C]1[C][C]C2([C])[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O] 264.172544628 CNP0196982 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WZANZRFJYYQGIL 951.4081298230824 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0196982 0.8895999328183174
0.8395405003748938 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1044.0;1144.0;1156.0;1044.0;796.0;1044.0;1144.0;1044.0;1056.0;1144.0;796.0;796.0;1044.0;1144.0;908.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]=1[C][C][C]([C])[C][C]1;93.0708:[C]=1[C][C][C]([C])[C][C]1;95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]=1[C][C]C([C])([C])[C][C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.0805:[C]=1[C][C][C]([C])[C]C1[C][O];123.1158:[C]([C])C1([C])[C][C][C][C][C]1;133.101:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;134.1053:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C](C(=[C])[C][O])[C]1[C];151.1119:[C]=1[C][C]C([C])([C])[C]([C])C1[C][O];173.1294:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];177.125:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1[C])[C]=[C];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)C(=[C])[C]=O;205.1581:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C][O])[C]=[C];209.1179:[C]([C])=C([C][O])[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1)C(=[C])C(=O)O[C];235.1309:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)[O];249.1485:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)O[C] 264.172544628 CNP0228089 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HAGXVVCJLUEXCT 947.5033251249072 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0228089 0.9030677527145418
0.8372949955823431 InChI=1S/C16H24O3/c1-10-4-7-14(16(2)9-19-16)13-8-11(15(17)18-3)5-6-12(10)13/h8,10,12-14H,4-7,9H2,1-3H3 696.0;1244.0;1156.0;1060.0;1244.0;1044.0;1244.0;1056.0;1044.0;1408.0;1044.0;1244.0;1144.0;1044.0;1044.0;796.0;1256.0;808.0;1144.0;1168.0;348.0;696.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C][C])[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C][C]([C])[C][C][C]1;95.0827:[C]1[C][C]([C])[C][C][C]1;105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]=[C][C][C]1[C]([C])[C];123.0805:[C]([C])[C]([C][C])C1([C])[C]O1;123.1158:[C]([C])[C]1[C]([C])[C][C][C][C]1;133.101:[C]1[C][C]=[C][C][C]1[C]([C])[C][C];134.1053:[C]1[C][C]=[C][C][C]1[C]([C])[C][C];149.0952:[C]1[C][C]=[C][C]([C]1)[C]C2([C])[C]O2;150.0994:[C]1[C][C]=[C][C]([C]1)[C]C2([C])[C]O2;151.1119:[C]1[C][C]([C])[C][C][C]1C2([C])[C]O2;173.1294:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];177.125:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2)[C]=O;183.1382:[C]([C]C(=[C])C(=O)O[C])[C][C]([C])[C][C];203.1418:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2[C][C])[C]=O;205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2C3([C])[C]O3;209.1179:[C]1[C]C(=[C][C]([C]1)[C]C2([C])[C]O2)C(=O)O[C];220.1093:[C]1[C]C(=[C][C]([C]1[C])[C]C2([C])[C]O2)C(=O)O[C];235.1309:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2[C]3[C]O3)C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2C3([C])[C]O3)C(=O)O[C] 264.172544628 CNP0406016 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FMIHKGKVQDJFSU 944.9690539889992 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0406016 0.9134149815454803
0.8358783514367252 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h12,17H,1,4-10H2,2-3H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1144.0;1144.0;1156.0;1044.0;796.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;796.0;1044.0;1144.0;908.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C]C([C])([C])[C]=[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]C([C])([C])C([C])=[C]1;123.0805:[C]1[C][C][C]([C])[C]=C1[C][O];123.1158:[C]1[C][C]C([C])([C])C([C])=[C]1;133.101:[C]1[C][C]C([C])([C][C])C([C])=[C]1;134.1053:[C]1[C][C]C([C])([C][C])C([C])=[C]1;149.0952:[C]1[C][C][C]C(=C([C])[C][O])[C]1[C];150.0994:[C]1[C][C][C]C(=C([C])[C][O])[C]1[C];151.1119:[C]1[C][C]C([C])([C])C([C])=C1[C][O];173.1294:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];177.125:[C]1[C][C]([C]C(=C([C])[C][O])[C]1[C])[C]=[C];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)C(=[C])[C]=O;205.1581:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C][O])[C]=[C];209.1179:[C]([C])C([C][O])=[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C]C(=C([C])[C][O])[C]1)C(=[C])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)O[C] 264.172544628 CNP0074933 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA AZVKTECZVBPPJX 943.3702329221272 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0074933 0.9007764398270955
0.8347649429710503 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3 896.0;796.0;1256.0;1508.0;1244.0;808.0;708.0;1256.0;1432.0;1072.0;796.0;972.0;908.0;808.0;1256.0;896.0;796.0;1520.0;1056.0;1520.0;1256.0;796.0;896.0;448.0;696.0;348.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])C(=[C])[C];79.0206:[C]([C])[C]=[C][C]=O;87.0441:[C]([C])[C]O[C]=O;91.0542:[C]([C][C][C]=[C])=[C][C];93.0708:[C]([C])([C])C(=[C])[C][C];95.0827:[C]([C])([C])C(=[C])[C][C];105.0696:[C]([C][C]C(=[C])[C])=[C][C];107.0499:[C][C][C]C(=[C][C]=O)[C];121.1006:[C]([C])([C])C(=[C])[C][C][C][C];123.0805:[C]([C])=C([C])[C]([C][C]=[C])[O];123.1158:[C]([C])([C])C(=[C])[C][C][C][C];133.101:[C]([C])([C])C(=[C])[C][C]C([C])=[C];134.1053:[C]([C])([C])C(=[C])[C][C]C([C])=[C];149.0952:[C]([C][C]C(=[C])[C])=C([C])[C]([C])[O];150.0994:[C]([C])=C([C])[C]([C]C(=[C])[C][C])[O];151.1119:[C]([C])=C([C])[C]([C]C(=[C])[C][C])[O];173.1294:[C]([C][C][C])=C([C])[C][C]C(=[C])[C]([C])[C];177.125:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C]=[C])[O];183.1382:[C]([C][C][C][C][O])=C([C])[C]([C][C]=[C])[O];203.1418:[C]([C][C]C(=[C])[C])=C([C])[C]([C]C(=[C])[C][C])[O];205.1581:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C]([C])[C])[O];209.1179:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]=[C])[O];220.1093:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C][C]=[C])[O];235.1309:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C])[O];249.1485:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C][C])[O] 264.172544628 CNP0139428 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H14O3+2H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MLDBFIQKOFQUHZ 942.1136428910588 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0139428 0.8568780003839519
0.8339006484389155 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3 348.0;796.0;1516.0;796.0;1244.0;696.0;448.0;1256.0;448.0;796.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;348.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1[C][C]=C([C])O1;87.0441:[C][C][C]([C]=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C][C]=[C];107.0499:[C]([C])=[C][C]1[C][C]=[C]O1;121.1006:[C]([C])[C][C][C][C]=[C][C][C];123.0805:[C]([C])[C]=[C][C]1[C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C][C]=[C][C];149.0952:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;150.0994:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;151.1119:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;153.053:[C]1[C][C](C(C=2[C][C]OC12)=O)[O];177.125:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=[C]O1;203.1418:[C]([C])[C][C][C][C][C]=[C][C][C]C(=[C][C])[C]=O;205.1581:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1179:[C]([C])[C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;220.1093:[C]([C])[C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;235.1309:[C]([C])[C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;249.1485:[C]([C])[C][C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0133636 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA BUOPNNJIMAZXHO 941.1382022271252 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0133636 0.82519739031487
0.8313693466462899 InChI=1S/C16H24O3/c1-10-8-12-5-4-11(2)16(3,14(19)6-7-17)15(12)13(18)9-10/h4-5,10,12-13,15,17-18H,2,6-9H2,1,3H3 696.0;1056.0;1244.0;1144.0;1492.0;1156.0;1044.0;1044.0;1044.0;1244.0;1044.0;1044.0;1144.0;1492.0;1392.0;1044.0;1044.0;1044.0;708.0;696.0;1144.0;808.0;1144.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;87.0441:[C]([C]C([C])=O)[O];91.0542:[C](=[C][C]=[C])[C]([C])[C];93.0708:[C]1([C])[C][C][C][C][C]1;95.0827:[C](=[C])[C][C][C]([C])[C];105.0696:[C]1=[C]C(=[C])[C]([C])[C][C]1;107.0499:[C]=[C]C(=[C])[C]([C])[C]=O;117.0683:[C]1=[C]C(=[C])[C]([C])[C][C]1[C];121.1006:[C](=[C][C]=[C])[C][C][C]([C])[C];123.0805:[C](=[C])[C]1[C][C][C][C]([C]1)[O];123.1158:[C](=[C][C]=[C])[C][C][C]([C])[C];133.101:[C](=[C][C]=[C])[C]([C][C]([C])[C])[C];134.1053:[C](=[C][C]=[C])[C]([C][C]([C])[C])[C];149.0952:[C](=[C][C]=[C])[C]1[C][C][C][C]([C]1)[O];150.0994:[C](=[C][C]=[C])[C]1[C][C][C][C]([C]1)[O];151.1119:[C](=[C][C]=[C])[C][C][C]([C])[C][C][O];173.1294:[C]1=[C]C(=[C])[C]([C])[C]2[C]1[C][C]([C])[C][C]2;177.125:[C]1=[C]C(=[C])[C]([C])[C]2[C]1[C][C][C][C]2[O];183.1382:[C]1([C])[C][C][C]([C]([C]1)[O])[C]([C])C([C])=O;203.1418:[C]1=[C]C(=[C])C([C])([C]=O)[C]2[C]1[C][C]([C])[C][C]2;205.1581:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C]([C])[C];209.1179:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]([C]1)[C][O];220.1093:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]([C]1[C])[C]([C])[O];235.1309:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O];249.1485:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O] 264.172544628 CNP0073131 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H8-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H9]+;107.0499:[C7H7O]+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;173.1294:[C13H17]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MQBHCVAXEBYDLD 938.2813813062328 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0073131 0.8772455838562861
0.829021133766541 InChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3 696.0;1291.0;1044.0;360.0;696.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1244.0;796.0;1592.0;696.0;1244.0;1144.0;1044.0;1044.0;1144.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C][C]=[C][C];87.0441:C([C])(=O)O[C][C];91.0542:[C]1[C][C]=[C][C]([C])[C]1;93.0708:[C]1[C][C]=[C][C]([C])[C]1;95.0827:[C]1[C][C]=[C][C]([C])[C]1;105.0696:[C]1[C][C]=C([C])[C]([C])[C]1;121.1006:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0805:[C]([C])([C])[C]([C])[C]C([C])=O;123.1158:[C]1[C][C]=C([C])[C]([C])[C]1[C];133.101:[C]1[C][C]=C([C])C([C])([C]1[C])[C];134.1053:[C]1[C][C]=C([C])C([C])([C]1[C])[C];149.0952:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;150.0994:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;151.1119:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;153.053:C([C])([C]([C]OC([C])=O)[C][C])=O;177.125:[C]1[C][C]=C([C])C([C])([C]1[C])[C]C([C])=O;183.1382:[C]([C][C]=[C][C][C][C]OC([C])=O)[C][C];203.1418:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])O[C][C];205.1581:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1179:[C]1[C]C(=[C])[C]([C])[C](C([C])=O)[C]1OC([C])=O;220.1093:[C]1[C][C]=[C]C([C])([C]1)[C](C([C])=O)[C]OC([C])=O;235.1309:[C]1[C][C]=C2[C][C][C]([C]([C]=O)C2([C])[C]1)OC([C])=O;249.1485:[C]1[C][C]=C2[C][C][C]([C](C([C])=O)C2([C])[C]1)OC([C])=O 264.172544628 CNP0317424 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RJCHAXHOUPHOOB 935.6311940780172 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0317424 0.8706827656944427
0.8290132304250252 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1492.0;796.0;1156.0;448.0;1244.0;1044.0;1044.0;1244.0;796.0;1044.0;696.0;1156.0;1056.0;1244.0;1144.0;796.0;1244.0;1044.0;1492.0;1156.0;348.0;796.0;1144.0;708.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.0805:[C]1[C][C][C][C](C1=[C])[C][O];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C]C([C])([C])[C](C1=[C])[C];134.1053:[C]1[C][C]C([C])([C])[C](C1=[C])[C];149.0952:[C]1[C][C][C]([C](C(=[C])[C])[C]1[C])[O];150.0994:[C]1[C][C][C]([C](C(=[C])[C])[C]1[C])[O];151.1119:[C]1[C][C]C([C])([C])[C](C1=[C])[C][O];173.1294:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]C1=[C];177.125:[C]1[C][C]([C]=[C])[C]([C](C(=[C])[C])[C]1[C])[O];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C([C])([C][C][C]C(=[C])[C]=O)[C]C1=[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];209.1179:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];220.1093:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C](C(=[C])[C])[C]1)[O];235.1309:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)[O])[C]([C]2C1=[C])[O];249.1485:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C]([C]2C1=[C])[O] 264.172544628 CNP0109189 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QKJPFZYODFIADE 935.6222743863972 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0109189 0.8420589843232993
0.8280657807326136 InChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18) 696.0;1044.0;1803.0;1244.0;1044.0;1144.0;1244.0;1308.0;1044.0;1592.0;1144.0;1244.0;1144.0;1044.0;1144.0;1044.0;960.0;1144.0;796.0;696.0;708.0;696.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C][C][O])O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]1[C]C([C])=[C][C][C]1;105.0696:[C]1[C]C([C])=C([C])[C][C]1;107.0499:[C]1[C][C]([C]=[C][C]1)O[C];121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C][C]C([C])=[C][C][C]O[C];123.1158:[C]1[C]C([C])=[C][C][C]1[C][C];133.101:[C]1[C]C([C])=C([C])[C][C]1[C][C];134.1053:[C]1[C]C([C])=C([C])[C][C]1[C][C];149.0952:C([C])([C])=C1[C][C]([C]=[C][C]1)O[C];150.0994:[C]1[C]C([C])=C([C][C]O[C])[C][C]1;151.1119:[C]1[C]C([C])=C([C][C]O[C])[C][C]1;153.053:[C]1[C][C](C(=[C][C]1)C(=O)[O])O[C];173.1294:[C]1[C]C([C])=C([C])[C]([C]=[C])[C]1[C]([C])[C];177.125:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1)O[C];203.1418:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C][C])O[C];205.1581:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C]([C])[C])[O];209.1179:[C][C]C([C])=C1[C][C](C(=[C][C]1)C(=O)[O])O[C];220.1093:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1)C(=O)[O])O[C];235.1309:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C])C(=O)[O])O[C];249.1485:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C][C])C(=O)[O])O[C] 264.172544628 CNP0131689 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H7O]+;121.1006:[C9H13]+;123.0805:[C8H13O-2H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA REZDTXWWKPWVRA 934.5529850149522 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0131689 0.8805881050263343
0.8278633427621824 InChI=1S/C16H24O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,13-14,17H,10H2,1-5H3 696.0;696.0;1072.0;896.0;1772.0;1244.0;1044.0;1408.0;1056.0;1244.0;708.0;796.0;808.0;1072.0;972.0;796.0;696.0;696.0;1072.0;960.0;1156.0;348.0;696.0;1508.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C]C([C])=[C];79.0206:C([C])([C])=[C][C]=O;87.0441:[C]=[C]C(=O)O[C];91.0542:[C](=[C][C][C])[C][C][C];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C](=[C])[C]C([C])([C])[C];105.0696:[C](=[C][C][C])[C]C([C])=[C];107.0499:[C](=[C]C([C])=[C][C]=O)[C];117.0683:[C](=[C]C([C])=[C])[C]C([C])=[C];121.1006:C1([C])=[C][C][C]C([C])([C])[C]1;123.0805:[C]1=[C][C]([C]C([C])([C])[C]1)[O];123.1158:C1([C])=[C][C][C]C([C])([C])[C]1;133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];134.1053:C1([C])=[C][C][C]C([C])([C])[C]1[C];149.0952:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];150.0994:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];151.1119:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];173.1294:[C](=[C][C][C])[C]1C([C])=[C][C][C]C1([C])[C];177.125:[C](=[C][C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];203.1418:[C](=[C]C([C])=[C][C]=O)[C](C([C])=[C])C([C])([C])[C];205.1581:[C](=[C]C([C])=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];209.1179:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])=[C][C][O];220.1093:[C](=[C][C]=[C]C(=O)O[C])[C]C([C])([C])[C][C]([C])[O];235.1309:[C](=[C][C]=[C]C(=O)O[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];249.1485:[C](=[C][C]=[C]C(=O)O[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O] 264.172544628 CNP0139049 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H6O]+H+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZXRBSEUKBNWZJM 934.3245140239404 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0139049 0.8518758851446838
0.8276846896408121 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3 1144.0;1244.0;1156.0;348.0;1592.0;348.0;1044.0;1408.0;1144.0;1308.0;696.0;348.0;1539.0;1044.0;1044.0;696.0;1144.0;1244.0;1144.0;796.0;696.0;696.0;348.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];79.0206:C([C])(=[C][C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C([C])=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1[C][C][C]C(=[C][C])[C]1[C];123.0805:[C]1[C]C(C([C])=[C][C]1[C])=O;123.1158:[C]1[C][C][C]C(=[C][C])[C]1[C];133.101:[C]1[C][C][C]C(=[C][C])C1([C])[C];134.1053:[C]1[C][C][C]C(=[C][C])C1([C])[C];149.0952:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;150.0994:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;151.1119:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;177.125:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;183.1382:[C]([C][C]([C])[C]([C])C(=O)O[C])[C]([C])[C];203.1418:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]([C])[C]=O;205.1581:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C][C];209.1179:[C]([C])([C]([C])[C][C]=C([C])C([C])=O)C(=O)O[C];220.1093:[C]1[C]C(C([C])=C([C][C][C]C(=O)O[C])[C]1[C])=O;235.1309:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[C]C(=O)O[C];249.1485:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C]C(=O)O[C] 264.172544628 CNP0311929 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H7O2]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H17O]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FTOXNMDBPIADPU 934.1228865545488 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0311929 0.9134602119102558
0.8268509640711992 InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3 696.0;1244.0;1303.0;360.0;1592.0;696.0;696.0;1408.0;1144.0;1308.0;696.0;348.0;1492.0;1044.0;1044.0;1144.0;1539.0;1439.0;796.0;696.0;696.0;1392.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C][C]([C])[C];79.0206:[C]([C])C([C]=O)=[C];87.0441:C([C])(=O)O[C][C];93.0708:[C]1[C]C([C])([C])[C][C]1;95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]([C])([C])C(=[C][C]=O)[C];121.1006:[C]1([C])[C]C([C])([C])[C]C1=[C];123.0805:[C]([C])([C])C([C]=O)=[C][C][C];123.1158:[C]1([C])[C]C([C])([C])[C]C1=[C];133.101:[C]1([C])[C]C([C])([C])[C]C1=[C][C];134.1053:[C]1([C])[C]C([C])([C])[C]C1=[C][C];149.0952:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;150.0994:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;151.1119:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;153.053:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;177.125:[C]([C])C([C]=O)=C1[C]([C])[C]C([C])([C])[C]1;183.1382:[C]([C])[C][C]([C]C([C])([C])[C])OC([C])=O;203.1418:[C]1([C])[C][C]([C]2C([C]([C])[C]C2([C])[C])=C1[C])[O];205.1581:[C]1([C])[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;209.1179:[C]1([C])[C][C]([C]C([C][C])=C1[C]=O)OC([C])=O;220.1093:[C]1[C][C]([C]([C]=C1[C]=O)C([C])([C])[C])OC([C])=O;235.1309:[C]1[C][C]([C]2C([C][C]C2([C])[C])=C1[C]=O)OC([C])=O;249.1485:[C]1[C][C]([C]2C([C]([C])[C]C2([C])[C])=C1[C]=O)OC([C])=O 264.172544628 CNP0188438 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H8O3]+H+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HAEYAYBKSHUKRO 933.1819459458504 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0188438 0.8793189867436884
0.8247049335927968 InChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3 696.0;796.0;1156.0;348.0;1244.0;696.0;696.0;796.0;1144.0;696.0;348.0;1156.0;1244.0;796.0;1044.0;1903.0;1803.0;1044.0;1044.0;960.0;1044.0;796.0;696.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])=[C][C];79.0206:[C]([C][C])=[C][C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]([C][C][C][C]=O)=[C][C];121.1006:[C]([C])[C]1[C]C([C])([C])[C][C]1;123.0805:[C]1[C]C([C])([C])[C][C]1[C]=O;123.1158:[C]([C])[C]1[C]C([C])([C])[C][C]1;133.101:[C]([C])[C][C]1[C]C([C])([C])[C][C]1;134.1053:[C]([C])[C][C]1[C]C([C])([C])[C][C]1;149.0952:[C](=[C])C([C]1[C]C([C])([C])[C][C]1)=O;150.0994:[C](=[C])C([C]1[C]C([C])([C])[C][C]1)=O;151.1119:[C]([C])C([C]1[C]C([C])([C])[C][C]1)=O;153.053:[C]([C][C][C]C(=O)O[C])=[C][C]=O;177.125:[C]([C])=C([C])C([C]1[C]C([C])([C])[C][C]1)=O;183.1382:[C]([C])([C]1[C]C([C])([C])[C][C]1)C(=O)O[C];203.1418:[C]([C][C][C]([C]1[C]C([C])([C])[C][C]1)[C]=O)=[C][C];205.1581:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C(C1[C])=O;209.1179:[C]=1[C][C][C]([C][C]([C])C(C1[C])=O)C(=O)O[C];220.1093:[C](=[C])C([C]1[C]C([C])([C])[C][C]1[C]C(=O)O[C])=O;235.1309:[C]=1[C][C][C]([C]2[C][C]([C])[C][C]2C([C]1)=O)C(=O)O[C];249.1485:[C]=1[C][C][C]([C]2[C]C([C])([C])[C][C]2C([C]1)=O)C(=O)O[C] 264.172544628 CNP0321285 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H12-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SKDVDFOLTUIXCA 930.759941274012 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0321285 0.8794234105828784
0.8242370915292 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3 448.0;1044.0;348.0;1156.0;1060.0;348.0;1144.0;1244.0;696.0;348.0;708.0;796.0;1044.0;696.0;1639.0;708.0;696.0;696.0;1044.0;448.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])=[C][C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C][C][C]([C])[C]([C])[C];107.0499:[C]=1[C][C][C][C]C1[C]=O;121.1006:[C]=1[C][C]([C][C][C]1)[C]([C])[C];123.0805:[C]([C])=[C]C([C][C]([C])[C])=O;123.1158:[C]=1[C][C]([C][C][C]1)[C]([C])[C];134.1053:C([C])([C])=[C][C][C][C]([C])[C][C];149.0952:[C]=1[C][C]([C][C]C1[C]=O)[C]([C])[C];150.0994:[C]=1[C][C]([C][C][C]1)[C]([C])[C][C]=O;151.1119:[C]=1[C][C]([C][C][C]1)[C]([C])[C][C]=O;177.125:[C]([C][C][C]([C])[C]C([C]=C([C])[C])=O)=[C];183.1382:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C];205.1581:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=C([C])[C])=O;209.1179:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C][C]=O;220.1093:[C]([C][C][C]([C])[C]C([C]=[C][C])=O)=[C]C(=O)O[C];235.1309:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C])=O;249.1485:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C][C])=O 264.172544628 CNP0161745 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H7O]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DEMNMQDWPCIOLA 930.2319358821416 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0161745 0.9249624939506282
0.8228618452910904 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 348.0;1572.0;1684.0;1672.0;1584.0;696.0;448.0;808.0;1572.0;448.0;908.0;348.0;348.0;808.0;348.0;448.0;1191.0;1291.0;908.0;1684.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]c([c])[c];79.0206:[c]([c][c])c([c])[O];87.0441:[C]([C])([C][C]=O)[O];91.0542:[c]1[c]c([c][c][c]1)[C];93.0708:[c][c]c([c][c])[C][C];95.0827:[C]([C])[C][C][C][C][C];105.0696:[c]1[c]c([c][c][c]1)[C][C];107.0499:[c]1[c]c([c][c]c1[O])[C];123.0805:[c]1[c]c([c][c]c1[O])[C][C];149.0952:[c]1[c]c([c][c]c1[O])[C][C][C][C];150.0994:[c]1[c]c([c][c]c1[O])[C][C][C][C];151.1119:[C]([C])[C][C][C][C][C]C([C][C])=O;177.125:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O;183.1382:[C]([C])[C][C][C][C]([C]C([C][C][c])=O)[O];203.1418:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;205.1581:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;209.1179:[c]1[c]c([c][c]c1[O])[C][C]C([C][C]([C])[O])=O;220.1093:[C]([C])[C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O];235.1309:[C]([C])[C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O];249.1485:[C]([C])[C][C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 264.172544628 CNP0096627 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H5+H]+H+;93.0708:[C7H8]+H+;95.0827:[C7H13-2H]+;105.0696:[C8H7+H]+H+;107.0499:[C7H7O]+;123.0805:[C8H9O+H]+H+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H17O-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA FRMHHBSZEGRPOM 928.6798363909407 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0096627 0.7833811424955246
0.8214571469103383 InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3 696.0;1044.0;1291.0;348.0;1156.0;448.0;696.0;1244.0;1044.0;1144.0;696.0;348.0;1156.0;796.0;796.0;696.0;796.0;696.0;1044.0;1044.0;796.0;808.0;1060.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C][C][C]([C])C([C])=[C];95.0827:[C][C][C]([C])C([C])=[C];107.0499:[C]([C])[C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C])C([C])=[C][C][C]1;123.0805:[C]([C]C([C])=O)C(=[C])[C][C];123.1158:[C]1[C][C]([C])C([C])=[C][C][C]1;133.101:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];134.1053:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];149.0952:[C]([C]C([C])=O)[C]=[C][C][C][C]=[C];150.0994:[C]([C]C([C])=O)[C]=[C][C][C][C]=[C];151.1119:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C];177.125:[C]1[C][C]([C])C([C])=[C][C][C]1C(=[C])[C]=O;183.1382:[C]([C][C][C])[C]([C][C])C(=[C])C(=O)O[C];203.1418:[C]1[C][C]([C])C([C][C])=[C][C][C]1C(=[C])[C]O[C];205.1581:[C]1[C][C]([C])C([C][C]C([C])=O)=[C][C][C]1[C]=[C];209.1179:[C]([C]C([C])=O)[C]=[C][C][C]C(=[C])C(=O)O[C];220.1093:[C]([C]C([C])=O)C(=[C][C][C]C(=[C])C(=O)O[C])[C];235.1309:[C]1[C][C]C([C][C][C]=O)=[C][C][C]1C(=[C])C(=O)O[C];249.1485:[C]1[C][C]C([C][C]C([C])=O)=[C][C][C]1C(=[C])C(=O)O[C] 264.172544628 CNP0281207 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JZZHOKITGPASIG 927.094497284649 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0281207 0.873904477504008
0.8214538800737623 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h12-14,17H,1-2,5-9H2,3-4H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1156.0;1156.0;1044.0;796.0;1044.0;1156.0;1056.0;1056.0;1144.0;796.0;1244.0;1044.0;1144.0;1156.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C(=[C])[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C][C][C]([C]=[C])[C]1[C];123.0805:[C]1[C][C](C(=[C])[C][C]1[C])[O];123.1158:[C]1[C][C][C][C]C1([C])[C][C];133.101:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];134.1053:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C](C(=[C])[C][O])[C]1[C];151.1119:[C]1[C][C](C(=[C])[C]([C])C1([C])[C])[O];173.1294:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])[C]=[C];177.125:[C]1[C][C](C(=[C])[C]([C][C][C]=[C])[C]1[C])[O];183.1382:[C]([C][C]([C])C(=[C])C(=O)O[C])[C]([C])[C];203.1418:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])C(=[C])[C]=O;205.1581:[C]1[C][C]([C][C]2C(=[C])[C]([C][C]C12[C])[O])[C]=[C];209.1179:C(=[C])([C]([C])[C][C]C(=[C])[C]([C])[O])C(=O)O[C];220.1093:[C]1[C][C](C(=[C])[C]([C][C]C(=[C])C(=O)O[C])[C]1)[O];235.1309:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)O[C] 264.172544628 CNP0134925 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA NQKXVQHIMTZMHW 927.090810340997 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0134925 0.8502545198214446
0.819131614056555 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-12-8-9-13-15(19-12)11-10-14(17)16(13)18/h6-7,12,14,17H,2-5,8-11H2,1H3 348.0;796.0;1516.0;796.0;1244.0;696.0;448.0;1256.0;448.0;1056.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;808.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1[C][C]O[C]=[C]1;87.0441:[C][C][C]([C]=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C]=[C][C];107.0499:[C](=[C])[C]1[C][C][C]=[C]O1;121.1006:[C]([C])[C][C][C]=[C][C][C][C];123.0805:[C]([C])=[C][C]1[C][C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C]=[C][C][C];149.0952:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;150.0994:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;151.1119:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;153.053:[C]([C])C1=C([C][C][C](C1=O)[O])[O];177.125:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=[C]O1;203.1418:[C]([C])[C][C][C][C]=[C][C][C][C]C(=[C][C])[C]=O;205.1581:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;209.1179:[C]([C])=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;220.1093:[C]([C])[C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;235.1309:[C]([C])[C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;249.1485:[C]([C])[C][C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0104438 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA MFOTXJRHYJMHKH 924.4699066774502 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0104438 0.8289878704695788
0.816446459918237 InChI=1S/C16H24O3/c1-10-7-13(17)9-16(3)6-5-12(8-14(10)16)11(2)15(18)19-4/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1156.0;1156.0;1044.0;796.0;1144.0;1156.0;1056.0;1056.0;1144.0;796.0;1244.0;1044.0;1508.0;1156.0;348.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:C1([C])=[C][C][C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0805:C1([C])=[C][C]([C][C]([C])[C]1)[O];123.1158:[C]1[C][C]([C][C][C]1[C])[C]=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];134.1053:C1([C])=[C][C][C]C([C])([C])[C]1[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]([C])C1([C])[C][C]([C]=[C][C]1[C])[O];151.1119:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];173.1294:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];177.125:C1([C])=[C][C]([C][C]([C])[C]1[C][C][C]=[C])[O];183.1382:[C]1[C][C]([C][C]C1([C])[C])[C]C(=O)O[C];203.1418:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])C(=[C])[C]=O;205.1581:[C]1[C][C]([C][C]2C([C])=[C][C]([C]C12[C])[O])[C]=[C];209.1179:C([C])(=[C][C][O])[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1=[C][C]([C][C]([C])[C]1[C][C]C(=[C])C(=O)O[C])[O];235.1309:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)[O])C(=[C])C(=O)O[C];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245337 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HSXFKSINGQAXAS 921.4394483810452 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0245337 0.8903256242023068
0.8158145888166153 InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3 696.0;1392.0;1256.0;1408.0;796.0;1244.0;1504.0;796.0;1404.0;696.0;1492.0;1392.0;1392.0;1404.0;1404.0;1044.0;1539.0;1056.0;1392.0;808.0;708.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C][C][C][C];87.0441:[C]([C])([C]=O)O[C];93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C]([C])[C][C][C]1;105.0696:[C]=[C][C]1[C][C][C][C][C]1;107.0499:[C](=[C])[C]([C])[C]([C])[C]=O;121.1006:[C]=[C][C]1[C][C]([C])[C][C][C]1;123.0805:[C]1=[C][C][C][C]([C])[C]1[C][O];123.1158:[C]=[C][C]1[C][C]([C])[C][C][C]1;133.101:[C]1=[C][C]([C])[C]([C][C])[C]([C])[C]1;134.1053:[C]1=[C][C]([C])[C]([C][C])[C]([C])[C]1;149.0952:[C]1=[C][C]([C])[C]([C])C([C])([C]1)[C]=O;150.0994:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C][O];151.1119:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C][O];153.053:[C](=[C])[C]1[C]OC([C])(C([C]1)=O)[O];173.1294:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1)[C];177.125:[C]1=[C][C]2[C][C][C][C][C]2[C]([C])[C]1[C][O];183.1382:[C](=[C][C][C][C]([C])[C])[C][C]O[C]([C])[O];203.1418:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;205.1581:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;209.1179:[C]1=[C][C][C]([C])C2([C])[C]1[C]OC([C])(C2=O)[O];220.1093:[C]1=[C][C]([C][C])[C]C2([C])[C]1[C]OC([C])(C2=O)[O];235.1309:[C]1=[C][C]2[C][C][C][C][C]2[C]3[C]1[C]OC([C])(C3=O)[O];249.1485:[C]1=[C][C]2[C][C][C][C][C]2C3([C])[C]1[C]OC([C])(C3=O)[O] 264.172544628 CNP0285648 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PRGXUBLCBUSLOT 920.7263202239524 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0285648 0.8371120221234599
0.8154194415732698 InChI=1S/C16H24O3/c1-15-7-4-8-16(2,14(17)18)13-11(15)6-5-10(9-19-3)12(13)15/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1244.0;1144.0;696.0;1856.0;1656.0;1492.0;1044.0;1156.0;1144.0;1392.0;1392.0;1044.0;1044.0;796.0;696.0;696.0;696.0;796.0;1492.0;696.0;708.0;1144.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C][C][C][C];87.0441:[C]([C])([C])C(=O)[O];91.0542:[C]([C])[C]1[C][C][C]1[C];93.0708:[C]([C])[C]1[C][C][C]1[C];95.0827:[C]([C][C])[C]([C])[C][C];105.0696:[C]1[C]=[C][C]2[C][C]1[C]2[C];117.0683:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];121.1006:[C]1[C]=[C][C]2[C][C]1C2([C])[C];123.0805:C(=[C])([C]O[C])[C][C][C][C];123.1158:[C]([C][C])C1([C])[C]([C])[C][C]1;133.101:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];134.1053:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];149.0952:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];150.0994:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];151.1119:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];173.1294:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];177.125:[C]1[C]=C([C]O[C])[C]2[C][C]1C2([C])[C][C];183.1382:[C]([C])C([C])([C][C]([C])[C]([C])[C])C(=O)[O];203.1418:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3[C];205.1581:[C]1[C]=C([C][O])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C];209.1179:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2)[C]([C])C(=O)[O];220.1093:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2[C])[C]([C])C(=O)[O];235.1309:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3C(=O)[O];249.1485:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C]C3([C])C(=O)[O] 264.172544628 CNP0283469 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H9]+;117.0683:[C9H10-H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OPWOCBPQMBCOJY 920.2803580258018 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0283469 0.8671849117425988
0.813790515911309 InChI=1S/C16H24O3/c1-10(2)12-7-8-16(3,18)14-6-5-11(9-13(12)14)15(17)19-4/h9,12-14,18H,1,5-8H2,2-4H3 1256.0;796.0;1156.0;1060.0;1408.0;1308.0;1856.0;1056.0;1492.0;1044.0;1392.0;1044.0;1044.0;1244.0;1144.0;796.0;1520.0;1044.0;1639.0;1539.0;348.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:C(=[C])([C])[C]([C])[C][C];95.0827:C(=[C])([C])[C]([C])[C][C];105.0696:C(=[C])([C])[C][C]([C])[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C][C][C](C(=[C])[C])[C][C][C];123.0805:[C]1[C][C]=[C][C][C]1[C]([C])[O];123.1158:[C][C][C](C(=[C])[C])[C][C][C];133.101:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;134.1053:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;149.0952:[C]1[C][C]([C]=[C])[C][C]([C])C1([C])[O];150.0994:[C]1[C][C]([C]=[C])[C][C]([C])C1([C])[O];151.1119:[C]1[C][C](C(=[C])[C])[C][C]C1([C])[O];173.1294:[C]([C])[C]1[C]([C])[C]([C][C][C]1[C])C(=[C])[C];177.125:[C]1[C][C](C(=[C])[C])[C]([C]=[C])[C]C1([C])[O];183.1382:[C]1[C]C(=[C][C][C]1C([C])([C])[O])[C]O[C];203.1418:[C]1[C]C(=[C][C]([C]([C][C])C(=[C])[C])[C]1)[C]O[C];205.1581:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])C(=[C])[C];209.1179:[C]1[C]C(=[C][C]2[C][C][C][C]([C]12)[O])C(=O)O[C];220.1093:[C]1[C][C]([C]=[C])[C]([C]=[C]C(=O)O[C])[C]C1([C])[O];235.1309:[C]1[C]C(=[C][C]2[C]([C][C][C]([C]12)[O])[C]=[C])C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]([C][C]C([C])([C]12)[O])[C]=[C])C(=O)O[C] 264.172544628 CNP0164954 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FGBAXPIEQLUJJH 918.4419565664322 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0164954 0.8927868361356703
0.8118569213578638 InChI=1S/C16H24O3/c1-10-7-14(19-4)8-13-6-5-12(9-16(10,13)3)11(2)15(17)18/h8,10,12,14H,2,5-7,9H2,1,3-4H3,(H,17,18) 1144.0;1044.0;1156.0;1508.0;1408.0;1308.0;1156.0;1156.0;1508.0;1056.0;1044.0;1256.0;1044.0;1056.0;1244.0;1144.0;796.0;1144.0;796.0;1144.0;696.0;696.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C][C][C]([C])[C]1;105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;117.0683:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1[C][C]([C]=[C][C]1[C])O[C];123.1158:[C]1([C])[C][C][C]=C([C])[C]1[C];133.101:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];134.1053:[C]1([C])[C][C][C]=C([C])C1([C])[C];149.0952:[C]([C])C1=[C][C]([C][C][C]1[C])O[C];150.0994:[C]([C])C1=[C][C]([C][C][C]1[C])O[C];151.1119:[C]1([C])[C][C]([C]=C([C])[C]1[C])O[C];173.1294:[C]1[C][C]([C]C([C])([C]([C])[C])C1=[C])[C]=[C];177.125:[C]1[C][C][C]C2([C])[C][C][C]([C]=C12)O[C];183.1382:[C][C][C]([C][C]([C])[C][C])C(=[C])C(=O)[O];203.1418:[C]1[C][C]([C]C2([C])[C][C][C]([C]=C12)O[C])[C]=[C];205.1581:[C]1[C][C]([C][C]2[C]([C])[C][C]([C]=C12)O[C])[C]=[C];209.1179:[C]([C][C]([C])C(=[C])C(=O)[O])[C]=[C][C]([C])O[C];220.1093:[C]1[C][C]([C]=[C]C1([C])[C][C]C(=[C])C(=O)[O])O[C];235.1309:[C]1[C][C]([C][C]2[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C]C2([C])[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0419111 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H12]+H+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KQKVTGHCQMILPT 916.25970655227 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0419111 0.8811469678470509
0.8112943412669107 InChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18) 1144.0;1044.0;1156.0;1508.0;1408.0;1308.0;1156.0;1156.0;1508.0;1044.0;1044.0;1144.0;1156.0;1056.0;1244.0;1144.0;796.0;1144.0;796.0;1144.0;696.0;696.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C([C])=[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;117.0683:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1006:[C]1[C][C][C]C(=[C][C])[C]1[C];123.0805:[C]1[C][C]([C]=[C][C]1[C])O[C];123.1158:[C]1[C][C][C]C(=[C][C])[C]1[C];133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];134.1053:[C]1[C][C]C([C])=C([C])C1([C])[C];149.0952:[C]([C])C1([C])[C][C][C]([C]=[C]1)O[C];150.0994:[C]([C])C1([C])[C][C][C]([C]=[C]1)O[C];151.1119:[C]1[C][C](C([C])=[C]C1([C])[C])O[C];173.1294:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]=[C];177.125:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])O[C];183.1382:[C]([C][C]([C])C(=[C])C(=O)[O])[C]([C])[C][C];203.1418:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])O[C])[C]=[C];205.1581:[C]1[C][C]([C]C2=C([C])[C]([C][C][C]12)O[C])[C]=[C];209.1179:C(=[C])([C]([C])[C][C]=C([C])[C]([C])O[C])C(=O)[O];220.1093:[C]1[C][C]([C]=C([C][C]C(=[C])C(=O)[O])[C]1[C])O[C];235.1309:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])O[C])C(=[C])C(=O)[O] 264.172544628 CNP0116719 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LUENTXRJJZAOQE 915.6247800578494 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0116719 0.8878392833262808
0.8099333563102235 InChI=1S/C16H24O3/c1-10(2)11-8-13-12(15(18)19-4)6-5-7-16(13,3)14(17)9-11/h11,14,17H,1,5-9H2,2-4H3 1492.0;796.0;1156.0;348.0;1520.0;1060.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1244.0;1044.0;1320.0;1320.0;1244.0;1060.0;960.0;1492.0;1244.0;1044.0;1639.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C]([C][C])[C][C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C][C]([C])C([C])=[C]1;123.0805:[C]1[C][C]C([C])([C]=[C]1)[C][O];133.101:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;134.1053:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;149.0952:[C]1[C][C]C([C])(C([C])=[C]1)[C]([C])[O];150.0994:C(=[C])([C])[C]1[C][C][C]([C])[C]([C]1)[O];151.1119:C(=[C])([C])[C]1[C][C][C]([C])[C]([C]1)[O];153.053:[C](=[C]C(=O)O[C])C([C])([C])[C][O];173.1294:[C]1[C][C][C]([C])C([C][C]([C])C(=[C])[C])=[C]1;177.125:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C]([C]1)[O];183.1382:[C]1[C][C]C([C])(C([C])=C1[C]O[C])[C][O];203.1418:[C]1[C][C][C]([C])C([C][C]([C])C(=[C])[C])=C1[C]=O;205.1581:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])C(=[C])[C])=[C]1;209.1179:[C]1[C][C][C]2C([C][C][C][C]2[O])=C1C(=O)O[C];220.1093:[C](=[C])[C]1[C]C(=C([C])C(=O)O[C])[C]([C])[C]([C]1)[O];235.1309:[C]1[C][C][C]2C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C];249.1485:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C] 264.172544628 CNP0102909 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RIIQKSOAGNZANU 914.0887758134678 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0102909 0.8848597128634372
0.8059604183165264 InChI=1S/C16H24O3/c1-10(2)7-13-8-11(3)14-6-5-12(16(17)18-4)9-15(14)19-13/h8-11,14-15H,5-7H2,1-4H3 348.0;1056.0;348.0;1156.0;1060.0;448.0;1256.0;448.0;1056.0;696.0;348.0;1256.0;1068.0;1320.0;1044.0;1404.0;1616.0;696.0;796.0;796.0;808.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C][C]=[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]([C])[C][C]=[C][C][C];95.0827:[C]([C])[C][C]=[C][C][C];105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]=[C][C][C]1[C]([C])[C];123.0805:[C]1([C])[C]=C([C])O[C][C]1[C];123.1158:[C]([C])([C])[C][C]=[C][C]([C])[C];134.1053:[C]([C])([C])[C][C]=[C][C]([C])[C][C];149.0952:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=[C]O2;150.0994:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=[C]O2;151.1119:[C]([C])([C])[C]C1=[C][C]([C])[C][C]O1;153.053:[C]1[C]C(=[C][C]([C]1)[O])C(=O)O[C];177.125:[C]1[C][C]=[C][C]([C]1)OC([C][C]([C])[C])=[C];205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C]([C])[C])O2;209.1179:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=[C]O2)C(=O)O[C];220.1093:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C])O2)C(=O)O[C];235.1309:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C])O2)C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C][C])O2)C(=O)O[C] 264.172544628 CNP0281571 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H17O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZJGMUVOCFLKRTL 909.6049278539448 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0281571 0.8298564111384141
0.8059008726642994 InChI=1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3 1492.0;796.0;908.0;348.0;1172.0;796.0;1244.0;1044.0;1144.0;1044.0;708.0;348.0;1244.0;796.0;696.0;1244.0;1144.0;1244.0;1144.0;1044.0;796.0;1044.0;1639.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C][C]([C][C])[C]([C])C1=[C];134.1053:[C]1[C][C][C]([C][C])[C]([C])C1=[C];149.0952:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];150.0994:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];151.1119:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];173.1294:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C];177.125:[C]1[C]C([C][C](C(=[C])[C])[C]1[C])=[C][C][O];183.1382:[C]1[C]C([C][C][C]1[C])=C([C][O])[C]O[C];203.1418:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C]=O;205.1581:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C][O];209.1179:[C]1[C]C([C][C]C1([C])[C])=C([C][O])C(=O)O[C];220.1093:[C]1[C]C([C][C](C(=[C])[C])[C]1)=C([C][O])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)O[C] 264.172544628 CNP0347866 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PMMWVYKBDULGDG 909.5377247786236 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0347866 0.8491789925160236
0.8053041999859207 InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3 448.0;708.0;1156.0;1772.0;1056.0;696.0;348.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1408.0;1244.0;1244.0;1144.0;960.0;1803.0;1044.0;1044.0;1044.0;796.0;1144.0 2 57.0693:C([C])([C])=[C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C])[C]C([C])=O;87.0441:[C]([C][C]=O)[C][O];91.0542:[C]([C]=C([C])[C])[C]=[C];93.0708:[C]([C]=C([C])[C])[C]=[C];95.0827:[C]([C]=C([C])[C])[C]=[C];105.0696:[C]([C]=C([C])[C])[C]=[C][C];107.0499:[C](=[C][C]=[C])C([C])([C])[O];117.0683:[C]([C]=C([C])[C])[C]=[C][C]=[C];121.1006:[C]([C]=C([C])[C])[C]=[C][C]=[C];123.0805:[C]([C]=C([C])[C])[C]C([C])=O;123.1158:[C]([C]=C([C])[C])[C][C][C][C];149.0952:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;150.0994:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;151.1119:[C]([C]=C([C])[C])[C]=[C][C]([C][C])[O];177.125:[C]([C]=C([C])[C])[C]=[C][C]=[C]C([C])([C])[O];183.1382:[C]([C])[C](C([C]=[C]C([C])([C])[O])=[C][C])[O];203.1418:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];205.1581:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];209.1179:[C]1[C]C(C([C])=C([C]=[C]C([C])([C])[O])[C]1[O])=O;220.1093:[C]([C]=[C][C])C(=C([C]=[C]C([C])([C])[O])[C][O])[C]=O;235.1309:[C]([C]=[C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O];249.1485:[C]([C]=[C][C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O] 264.172544628 CNP0174487 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RTSLFDJEKOAUBR 908.8643214746464 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0174487 0.8797694513946365
0.8051994632192289 InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3 348.0;808.0;1044.0;708.0;1392.0;448.0;1668.0;448.0;1768.0;696.0;348.0;1056.0;1256.0;1156.0;1156.0;808.0;908.0;1168.0;1768.0;1492.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])(=[C])[C][C];87.0441:[C]([C])O[C]O[C];93.0708:[C]([C])[C][C][C][C][C];95.0827:[C]([C])[C][C][C][C][C];105.0696:C1([C])=[C][C][C]2[C][C]1[C]2;117.0683:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1006:C1([C])=[C][C][C]2[C][C]1[C]2[C];123.0805:C1([C])=[C][C]([C]2[C][C]1[C]2)[O];149.0952:C1([C])=[C][C]2[C]3[C][C]1C3([C])[C]O2;150.0994:C1([C])=[C][C]2[C]3[C][C]1C3([C])[C]O2;151.1119:C1([C])=[C][C][C]2[C][C]1[C]2[C]O[C];173.1294:[C]([C])([C])[C]C([C][C][C](O[C])[O])=O;177.125:[C]([C])([C])[C]C([C][C][C]([C])C([C])=[C])=O;183.1382:[C]([C])([C])[C]C([C][C]([C][C])[C]O[C])=O;203.1418:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;205.1581:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;209.1179:C1([C])=[C][C]2[C]3[C][C]1C3([C][C]=O)[C](O[C])O2;220.1093:C1([C])=[C][C]2[C]3[C][C]1C3([C]C([C])=O)[C](O[C])O2;235.1309:[C][C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O;249.1485:[C]([C])[C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O 264.172544628 CNP0299380 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H9O+H]+H+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MCUOTNFFHWLCLN 908.746115819697 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0299380 0.819401850769134
0.8025483360460632 InChI=1S/C16H24O3/c1-11-5-4-6-12(2)9-15-13(8-7-11)14(10-18-3)16(17)19-15/h5,9,13-15H,4,6-8,10H2,1-3H3 1060.0;796.0;708.0;1244.0;1044.0;796.0;1244.0;796.0;1504.0;696.0;1504.0;1404.0;1504.0;1404.0;1404.0;1044.0;1256.0;808.0;1404.0;1068.0;1056.0;796.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C]O[C])[C]=O;91.0542:[C]([C][C]C([C])=[C])=[C];93.0708:[C]([C][C]C([C])=[C])=[C];95.0827:[C]([C][C])=C([C])[C][C];105.0696:[C]([C][C]C([C])=[C])=[C][C];121.1006:[C]([C][C]C([C])=[C])=C([C])[C];123.0805:[C]([C])C([C])=[C][C]([C][C])[O];123.1158:[C]([C][C]C([C])=[C])=C([C])[C];133.101:[C]([C]C([C])=[C])[C][C][C]=[C][C];134.1053:[C]([C]C([C])=[C])[C][C][C]=[C][C];149.0952:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];150.0994:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];151.1119:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];153.053:[C]=[C][C]1[C][C]([C]O[C])C(=O)O1;173.1294:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C];177.125:[C]=1[C][C]C([C])=[C][C]([C][C][C]C1[C])[O];183.1382:[C]([C])C([C])=[C][C]([C]([C])[C][C]O[C])[O];203.1418:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C][C]=O;205.1581:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C]O[C];209.1179:[C]([C])C([C])=[C][C]1[C]([C])[C]([C]O[C])C(=O)O1;220.1093:[C]([C][C]C([C])=[C][C]1[C][C]([C]O[C])C(=O)O1)=[C];235.1309:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2;249.1485:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2 264.172544628 CNP0299018 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KYCSEGOZBNEMHU 905.7540602717136 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0299018 0.8202473578345596
0.8023903275784037 InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3 1639.0;1404.0;1592.0;808.0;1856.0;1492.0;1539.0;1044.0;1439.0;696.0;1392.0;1504.0;1404.0;796.0;696.0;696.0;1492.0;708.0;1044.0;808.0;708.0;1144.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];79.0206:[C][C][C]=[C][C]=O;87.0441:[C]([C])[C](O[C])[O];93.0708:[C][C][C][C]([C])[C][C];95.0827:[C]([C])[C]([C])[C][C][C];105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1([C])[C]C([C]=[C][C]1[C])=O;123.1158:[C][C]C(=[C])[C]([C])[C]([C])[C];133.101:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;134.1053:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;149.0952:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;150.0994:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;151.1119:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;153.053:[C]([C][C]=[C][C]=O)[C]O[C]O[C];177.125:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C][C]1)=O;183.1382:[C]([C])[C]([C])[C]1[C]([C])[C](O[C])O[C]1[C];203.1418:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;205.1581:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;209.1179:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C](O[C])O[C]12;220.1093:[C]1[C]C([C]=[C]C1([C])[C]2[C]([C])[C](O[C])O[C]2)=O;235.1309:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C](O[C])O[C]13)=O;249.1485:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]([C])[C](O[C])O[C]13)=O 264.172544628 CNP0251477 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZZZNNZMJLVBNDZ 905.5757323072636 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0251477 0.837471751067227
0.8019506620425149 InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3 448.0;1168.0;1244.0;808.0;1903.0;796.0;696.0;1539.0;1044.0;1439.0;696.0;1639.0;1504.0;1404.0;1044.0;1044.0;1144.0;1244.0;708.0;1144.0;1156.0;1056.0;348.0;696.0;348.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])[C]([C])[C];79.0206:C([C])(=[C])C([C])=O;87.0441:C([C])([C])([C][O])[O];91.0542:[C]([C]=C([C])[C])[C][C];93.0708:[C]([C]=C([C])[C])[C]=[C];95.0827:[C]([C]=C([C])[C])[C]=[C];105.0696:[C]([C]=C([C])[C])C(=[C])[C];107.0499:[C]([C]=[C][C])C(=[C])[C]=O;121.1006:[C]([C]=C([C])[C])C(=[C])[C][C];123.0805:[C]([C]=C([C])[C])C(=[C])[C]=O;123.1158:[C]([C]=C([C])[C])C(=[C])[C][C];133.101:[C]([C]=C([C])[C])[C]=[C][C][C][C];134.1053:[C]([C]=C([C])[C])[C]=[C][C][C][C];149.0952:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;150.0994:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;151.1119:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;153.053:[C]1([C][C]=O)[C][C]([C]([C])[O])O[C]1;177.125:[C]([C]=C([C])[C])C1=[C][C][C]([C]C1=O)[C];183.1382:[C]([C])=[C][C]1[C]([C])[C][C](C([C])([C])[O])O1;203.1418:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;205.1581:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;209.1179:C1([C])=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;235.1309:[C]([C]=[C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;249.1485:[C]([C]=[C][C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2 264.172544628 CNP0341755 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HNJIEOWISAFAKD 905.0795268746352 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0341755 0.8444737552405625
0.7997090395309375 InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3 448.0;796.0;1168.0;1056.0;1320.0;348.0;1160.0;960.0;1508.0;696.0;348.0;796.0;1256.0;348.0;1256.0;1156.0;1056.0;712.0;1532.0;1420.0;1156.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])C([C])=[C];87.0441:[C]([C])[C](O[C])[O];93.0708:[C]([C][C][C][C])=[C][C];95.0827:[C]([C][C][C][C])=[C][C];121.1006:[C]([C][C]C([C])=[C][C])=[C][C];123.0805:[C]([C])C([C])=[C][C][C]O[C];123.1158:[C]([C][C]C([C])=[C])=C([C])[C];149.0952:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];150.0994:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];151.1119:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];153.053:[C]([C])C1(C([C])=[C]C(=O)O1)O[C];173.1294:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];177.125:[C][C][C]C([C])=[C][C][C](C([C])=[C])O[C];183.1382:[C]([C])C([C])=[C][C]C(C([C])=[C])(O[C])[O];203.1418:[C]([C][C]C([C])=[C][C][C](C([C])=[C])[O])=C([C])[C];205.1581:[C]([C][C]C([C])=[C][C][C](C([C])=[C])O[C])=[C][C];209.1179:[C]([C])C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C];220.1093:[C]([C][C]C([C])=[C][C][C](O[C])OC([C])=O)=[C][C];235.1309:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C];249.1485:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C][C] 264.172544628 CNP0175882 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LCMSHPJWLCITEF 902.5496372713988 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0175882 0.7878480067795387
0.7996199219639166 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3 1060.0;1044.0;1156.0;1060.0;1244.0;1044.0;1144.0;1044.0;1420.0;1244.0;1044.0;1803.0;1144.0;1044.0;1044.0;1244.0;1144.0;796.0;796.0;1044.0;908.0;348.0;960.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:C([C])([C])=[C][C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]1[C]C([C])=[C][C][C]1;105.0696:[C]1[C][C]=[C][C]C1=[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;117.0683:[C]1[C][C]=[C][C]C1=C([C])[C];121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C]1[C]C(=[C][C][C]1)[C]O[C];123.1158:[C]1[C]C([C])=[C][C][C]1[C][C];133.101:[C][C]C([C])=C1[C][C][C]=[C][C]1;134.1053:[C]1[C]C([C])=C([C])[C][C]1[C][C];149.0952:[C]1[C][C]=C([C])[C][C]1[C]([C])[C][O];150.0994:[C]1[C][C]=C([C])[C][C]1[C]([C])[C][O];151.1119:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][O];173.1294:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C][C];177.125:[C]1[C][C]=[C][C](C1=[C][C])[C][C]([C])[C][O];203.1418:[C]1[C]C([C])=C2[C][C]C(=[C][C]2[C]1[C][C])[C]=O;205.1581:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];209.1179:[C]1[C]C(=[C][C]([C]1)[C][C]([C])[C][O])C(=O)O[C];220.1093:[C]1[C]C(=[C][C](C1=[C])[C][C]([C])[C][O])C(=O)O[C];235.1309:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C][C][O])C(=O)O[C];249.1485:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C]([C])[C][O])C(=O)O[C] 264.172544628 CNP0123705 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;107.0499:[C7H5O+H]+H+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H13+H]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XRCMEOXEWNTAPL 902.4490594064338 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0123705 0.8834165692830288
0.7943856359539792 InChI=1S/C16H24O3/c1-11-6-5-8-15(3)9-7-13(10-16(11,15)18)12(2)14(17)19-4/h13,18H,1-2,5-10H2,3-4H3 1144.0;796.0;348.0;1156.0;448.0;796.0;1592.0;1144.0;1392.0;708.0;348.0;1156.0;1156.0;1056.0;796.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1592.0;1044.0;1492.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C]=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]([C][C][C][C])[C]=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.0805:[C]1[C][C][C]([C])[C](C1=[C])[O];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C]C([C])([C])[C]([C])C1=[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])C1=[C];149.0952:[C]1[C][C][C]C(C(=[C])[C])([C]1[C])[O];150.0994:[C]1[C][C][C]C(C(=[C])[C])([C]1[C])[O];151.1119:[C]1[C][C]C([C])([C])C([C])(C1=[C])[O];153.053:C(=[C])([C]([C])[C][C][O])C(=O)O[C];177.125:[C]1[C][C]([C]C(C(=[C])[C])([C]1[C])[O])[C]=[C];183.1382:[C]([C][C]([C])C(=[C])C(=O)O[C])[C]([C])[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]C2(C1=[C])[O])[C]=[C];209.1179:[C]1[C][C]([C][C](C1([C])[C])[O])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C]C(C(=[C])[C])([C]1)[O])C(=[C])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245260 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OHYLACJGRYJNFY 896.5416572062352 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0245260 0.8270847556047511
0.7933634683508631 InChI=1S/C16H24O3/c1-6-11(2)8-7-9-16(4,19-5)14-13(17)10-12(3)15(14)18/h6,8,10,14-15,18H,1,7,9H2,2-5H3 896.0;348.0;1156.0;1056.0;1056.0;1508.0;712.0;348.0;896.0;696.0;348.0;708.0;808.0;1056.0;1056.0;1244.0;1144.0;1044.0;796.0;1508.0;1156.0;1144.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])C([C])=[C];79.0206:C([C])(=[C][C]=O)[C];87.0441:C([C])([C][C][O])=O;95.0827:[C](=[C])C([C])=[C][C][C];121.1006:[C](=[C])C([C])=[C][C][C][C][C];123.1158:[C](=[C])C([C])=[C][C][C][C][C];133.101:[C](=[C])C([C])=[C][C][C][C]([C])[C];134.1053:[C](=[C])C([C])=[C][C][C][C]([C])[C];149.0952:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];150.0994:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];151.1119:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];153.053:[C]1=[C]C([C]([C]1[O])[C]([C])O[C])=O;173.1294:[C]([C])C([C])([C](C([C])=O)[C][O])O[C];177.125:[C](=[C])C([C])=[C][C][C]C([C])([C][C])O[C];183.1382:[C](=[C])[C]=[C][C][C]C([C])([C][C][O])O[C];203.1418:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];205.1581:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];209.1179:[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C];220.1093:[C]([C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C])=[C];235.1309:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=[C][C]1[O])=O)O[C];249.1485:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C] 264.172544628 CNP0436693 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;79.0206:[C5H3O]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C9H14O3+2H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZSDRAYJWKLHQAL 895.3880413862063 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0436693 0.8586882425360145
0.7915437829916967 InChI=1S/C16H24O3/c1-10-6-5-9-16(4,18)12(3)14-13(8-7-10)11(2)15(17)19-14/h6,12-14,18H,2,5,7-9H2,1,3-4H3 1060.0;796.0;1516.0;1144.0;1156.0;796.0;1592.0;1516.0;1156.0;1244.0;1056.0;1504.0;1144.0;1404.0;1404.0;1244.0;1044.0;1592.0;1256.0;1404.0;1256.0;1056.0;796.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C][C]C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]O[C]=O;93.0708:[C]([C][C][C][C])=[C][C];95.0827:[C]([C][C])=C([C])[C][C];105.0696:[C]([C]C([C])=[C])[C][C]=[C];107.0499:[C]([C])[C](C(=[C])[C]=O)[C];121.1006:[C]([C][C][C]([C])[C][C])=[C][C];123.0805:[C]([C][C]C([C])([C][C])[O])=[C];123.1158:[C]([C][C][C]([C])[C][C])=[C][C];133.101:[C]([C])=C([C])[C][C][C]([C]=[C])[C];134.1053:[C]([C][C])=C([C])[C][C][C][C]=[C];149.0952:[C]([C])=C([C])[C][C][C]C(=[C])[C]=O;150.0994:[C]([C])=C([C])[C][C][C]C(=[C])[C]=O;151.1119:[C]([C][C]C([C])([C][C])[O])=[C][C][C];153.053:C1(=[C])[C][C]([C][C]([C])[O])OC1=O;173.1294:[C]([C])C([C])([C]([C])[C]([C])O[C]=O)[O];177.125:[C]=1[C][C]C([C])([C]([C])[C][C][C][C][C]1)[O];183.1382:[C]([C])C([C])([C]([C])[C]([C]([C])[C]=[C])[O])[O];203.1418:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];205.1581:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];209.1179:[C]([C])C([C])([C]([C])[C]1[C]([C])C(=[C])C(=O)O1)[O];220.1093:[C]([C][C]C([C])([C]([C])[C]1[C]C(=[C])C(=O)O1)[O])=[C];235.1309:[C]=1[C][C]C([C])([C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O];249.1485:[C]=1[C][C]C([C])([C]([C])[C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O] 264.172544628 CNP0287241 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H17O-2H]+;153.053:[C8H9O3]+;173.1294:[C9H14O3+2H]+H+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA BUQLXKSONWUQAC 893.3343490060039 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0287241 0.8251328313983299
0.7914561392682632 InChI=1S/C16H24O3/c1-9-5-6-15(4)8-16(18)13(7-12(15)10(9)2)11(3)14(17)19-16/h9,11-13,18H,2,5-8H2,1,3-4H3 696.0;796.0;1256.0;1056.0;1404.0;696.0;1492.0;1144.0;1044.0;696.0;348.0;1244.0;796.0;1404.0;696.0;1244.0;1144.0;1504.0;1404.0;1404.0;1592.0;1168.0;1056.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])([C])[C]=[C];87.0441:[C]([C])[C][C]([O])[O];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C]([C])([C])C(=[C])[C][C];105.0696:[C]1[C][C]C(=[C])[C][C]1[C];121.1006:[C]1[C][C]([C])C(=[C])[C][C]1[C];123.0805:[C](=[C])[C][C][C][C]([C])[C]=O;123.1158:[C]1[C][C]([C])C(=[C])[C][C]1[C];133.101:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];134.1053:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];149.0952:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];150.0994:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];151.1119:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];153.053:[C]1([C])[C]([C][C])C([C])([O])OC1=O;173.1294:[C]1[C][C]([C])C(=[C])[C]2[C][C][C][C]C12[C];177.125:[C]1[C][C]C(=[C])[C]2[C][C][C]([C]C12[C])[O];183.1382:[C]([C])C1([C])[C]C([C]([C][C]1)[C][C])([O])[O];203.1418:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];205.1581:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];209.1179:[C](=[C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];220.1093:C(=[C])([C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];235.1309:[C]1[C][C]C(=[C])[C]2[C][C]3[C]C(=O)OC3([C]C12[C])[O];249.1485:[C]1[C][C]C(=[C])[C]2[C][C]3[C]([C])C(=O)OC3([C]C12[C])[O] 264.172544628 CNP0138761 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WKOWPSNZNSWJGS 893.2354345172538 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0138761 0.8025217143774578
0.7896890143363813 InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3 1256.0;1044.0;1156.0;1508.0;1144.0;1044.0;1056.0;1144.0;1144.0;1044.0;796.0;1244.0;1144.0;1044.0;1044.0;1144.0;796.0;1056.0;1044.0;908.0;1044.0;796.0;1144.0;708.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]C(=[C])[C];79.0206:C(=[C])([C]=O)[C][C];87.0441:[C]([C][C]O[C])=O;91.0542:[C](=[C])[C]1[C][C]([C])[C]1;93.0708:[C](=[C])[C]1[C][C]([C])[C]1;95.0827:[C]1[C]C([C])([C])[C]1[C];105.0696:C(=[C])([C])[C]1[C][C]([C])[C]1;107.0499:[C]1[C][C]([C])[C]1[C][C]=O;121.1006:C(=[C])([C])[C]1[C][C]([C])[C]1[C];123.0805:[C](=[C])[C]1[C]C([C])([C][O])[C]1;123.1158:C(=[C])([C])[C]1[C][C]([C])[C]1[C];133.101:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C];134.1053:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C];149.0952:C(=[C])([C])[C]1[C][C]([C])[C]1[C][C]=O;150.0994:C(=[C])([C])[C]1[C][C]([C])[C]1[C][C]=O;151.1119:C(=[C])([C])[C]1[C]C([C])([C][O])[C]1[C];177.125:[C][C]C(=[C])[C]1[C]C([C])([C])[C]1[C][C]=O;183.1382:[C]([C]C(=[C])[C][C][C]([C])[C][O])[C]O[C];203.1418:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C]C(C(=[C])[C]1)=O;205.1581:[C]([C]C(=[C])[C]1[C][C]([C])[C]1[C])[C]([C]=[C])O[C];209.1179:C(=[C])(C([C][C]1[C][C]C1([C])[C][O])=O)[C]O[C];220.1093:[C](=[C])[C]1[C][C]([C][O])[C]1[C]C(C(=[C])[C]O[C])=O;235.1309:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1[O])=O;249.1485:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1O[C])=O 264.172544628 CNP0310033 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H19O2]+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KTZVYIFKRSNKFH 891.2410617048384 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0310033 0.8196096304194267
0.7888053793941755 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3 348.0;1044.0;348.0;1156.0;1060.0;448.0;1244.0;448.0;1044.0;696.0;348.0;1160.0;708.0;696.0;1044.0;896.0;1639.0;696.0;796.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])(=[C])[C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C][C][C]([C])C([C])=[C];95.0827:[C][C][C]([C])C([C])=[C];105.0696:[C]=1[C][C]([C][C][C]1)[C][C];107.0499:[C]=1[C][C][C][C]C1[C]=O;121.1006:[C]=1[C][C]([C][C][C]1)C([C])=[C];123.0805:[C]([C])[C]C([C]=C([C])[C])=O;123.1158:[C]=1[C][C]([C][C][C]1)C([C])=[C];134.1053:[C]([C])([C])[C][C][C]=C([C])[C][C];149.0952:[C]=1[C][C]([C][C][C]1)C([C])=[C][C]=O;150.0994:[C]=1[C][C]([C][C][C]1)C([C])=[C][C]=O;151.1119:[C]([C])([C])[C]C([C]=C([C])[C][C])=O;177.125:[C]([C][C]C([C])=[C]C([C][C]([C])[C])=O)=[C];205.1581:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C]([C])[C])=O;209.1179:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C][C]=O;220.1093:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C])=O;235.1309:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C])=O;249.1485:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C][C])=O 264.172544628 CNP0372897 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H17O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QGBVBYUDRGXELK 890.2437935020982 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0372897 0.8757666855801238
0.7885052232501133 InChI=1S/C16H24O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h7,9,11-13,17H,5-6,8H2,1-4H3 696.0;1156.0;1156.0;348.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1856.0;1244.0;1144.0;1492.0;1492.0;1044.0;1044.0;1044.0;1044.0;1144.0;1492.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:C([C])([C])([C])[C];93.0708:[C]1[C][C]([C])[C]([C]1)[C];95.0827:[C]([C])([C])[C]([C])[C][C];105.0696:[C]1[C][C]([C])[C]([C]1)[C][C];117.0683:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;121.1006:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;123.0805:[C]1[C][C]([C])[C]([C]1)[C][C][O];123.1158:[C][C][C]([C])[C][C][C]([C])[C];133.101:[C]1[C][C]([C])C2([C])[C]1[C]=[C][C]2;134.1053:[C]1[C][C]([C])C2([C])[C]1[C]=[C][C]2;149.0952:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];150.0994:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];151.1119:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];153.053:C(=[C][C][C][O])([C][C])C(=O)O[C];173.1294:[C]1[C][C]([C])C2([C][C]([C])[C])[C]1[C]=[C][C]2;177.125:[C]([C])C12[C]C([C])([C])[C]([C]2[C]=[C][C]1)[O];203.1418:[C]1[C][C]([C])C2([C][C]([C])[C])[C]1C(=[C][C]2)[C]=O;205.1581:[C]1[C][C]([C])C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];209.1179:C1(=[C][C]2[C](C([C])([C])[C][C]2[C]1)[O])C(=O)O[C];220.1093:C1(=[C][C]2[C](C([C])([C])[C]C2([C])[C]1)[O])C(=O)O[C];235.1309:[C]1[C][C]C23[C][C]([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O];249.1485:[C]1[C][C]C23[C]C([C])([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O] 264.172544628 CNP0390483 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H16-H]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZOFNLFXDQSATBP 889.9050380228466 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0390483 0.8612242980518192
0.7871884078138035 InChI=1S/C16H24O3/c1-10-5-6-14(17)16(3)8-7-12(9-13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1144.0;1044.0;1156.0;348.0;1156.0;448.0;796.0;1244.0;1144.0;1044.0;708.0;348.0;1156.0;1156.0;1044.0;796.0;1144.0;1156.0;1056.0;1156.0;1144.0;796.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:C(=[C])([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C]C(=[C])[C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C][C][C]([C]=[C])[C]1[C];123.0805:[C]1[C]C(=[C])[C][C]([C])[C]1[O];123.1158:[C]1[C][C][C][C]([C]=[C])[C]1[C];133.101:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;134.1053:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C]([C]=[C])C1([C])[C][O];151.1119:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1[O];173.1294:[C][C]C(=[C])[C]1[C][C]([C][C][C]1[C])[C]=[C];177.125:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][O])[C]=[C];203.1418:[C][C]C(=[C])[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;205.1581:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];209.1179:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C][C]([C]=[C])[C]1[C][O])C(=[C])C(=O)O[C];235.1309:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)[O];249.1485:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)O[C] 264.172544628 CNP0169468 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FZZJKCBMSPYJQQ 888.4188833895416 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0169468 0.8365823438644779
0.7835638793545112 InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3 696.0;1244.0;1684.0;1784.0;2020.0;796.0;2120.0;1572.0;1920.0;1224.0;1684.0;1584.0;1672.0;1572.0;1324.0;348.0;1684.0;1572.0;1324.0;808.0;1324.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C][C];79.0206:c([c])([c][c][O])[C];87.0441:[c]([c][c][O])[C][O];93.0708:[c]([c])[C]([C])[C]([C])[C];95.0827:[C]1[C][C][C]([C])[C]1[C];107.0499:[c]([c][c][C][C])[C]O[C];121.1006:[C]1[C][C]C([C])([c][c])[C]1[C];123.0805:c([c])([c][O])[C]([C])[C]([C])[C];123.1158:[C]1[C][C]C([C])([c])C1([C])[C];133.101:[C]1[C][C]C([C])([c][c])C1([C])[C];134.1053:[C]1[C][C]C([C])([c][c])C1([C])[C];149.0952:[C]1[C][C]C([C])(c([c])[c][O])[C]1[C];150.0994:[C]1[C][C]C([C])(c([c])[c][O])[C]1[C];151.1119:[C]1[C][C]C([C])([c][c][O])C1([C])[C];153.053:c1([c][c]c(c([c]1)[O])[O])[C]O[C];173.1294:[C]1[C][C]C([C])([c][c]c([c])[C])C1([C])[C];177.125:[C]1[C][C]C([C])(c([c][c])[c][O])C1([C])[C];183.1382:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];203.1418:[C]1[C][C]C([C])(c2[c][c][c][c]c2[O])C1([C])[C];205.1581:[C]1[C][C]C([C])([c][c]c([c])[C]O[C])C1([C])[C];209.1179:[C]([C])[C]([C])c1[c]c([c]c(c1[O])[O])[C]O[C];220.1093:c1([c]c(c(c([c]1)[O])[O])[C]([C])[C]([C])[C])[C]O[C];235.1309:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1;249.1485:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1[C] 264.172544628 CNP0301423 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H16O-H]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WBWSSBOUYGDHAI 884.3282495658539 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0301423 0.7554698799437941
0.7830252850063735 InChI=1S/C16H24O3/c1-10-5-4-7-16(2)8-6-11-12(9-18-3)15(17)19-14(11)13(10)16/h11-14H,1,4-9H2,2-3H3 1492.0;796.0;1068.0;1056.0;708.0;796.0;1244.0;1044.0;1144.0;1144.0;708.0;348.0;1244.0;796.0;696.0;1504.0;1404.0;1504.0;1404.0;1404.0;1492.0;1256.0;808.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];87.0441:[C]([C]O[C])[C]=O;91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]1[C][C][C][C]C1=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C][C][C]([C]=[C])C1([C])[C];134.1053:[C]1[C][C][C][C]([C]=[C])C1([C])[C];149.0952:[C]1[C][C][C]([C]([C]=[C])C1([C])[C])[O];150.0994:[C]1[C][C][C]([C]([C]=[C])C1([C])[C])[O];151.1119:[C]([C])C([C])([C])[C](C(=[C])[C])[C][O];153.053:[C](=[C])[C][C]OC([C][C]O[C])=O;173.1294:[C]1[C][C]C2([C])[C][C][C]([C])[C][C]2C1=[C];177.125:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1=[C])[O];183.1382:[C]([C])[C]([C])[C][C][C][C]([C]O[C])[C]=O;203.1418:[C]1[C][C]C2([C])[C][C][C]([C][C]=O)[C][C]2C1=[C];205.1581:[C]1[C][C][C]2[C][C][C]([C][C]O[C])[C][C]2C1=[C];209.1179:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C]C1([C])[C];220.1093:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C](C(=[C])[C])[C]1;235.1309:[C]1[C][C][C]2[C][C][C]3[C]([C][O])C(=O)O[C]3[C]2C1=[C];249.1485:[C]1[C][C][C]2[C][C][C]3[C]([C]O[C])C(=O)O[C]3[C]2C1=[C] 264.172544628 CNP0077897 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OCZYALGLUPTEFV 883.7203933212461 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0077897 0.792804643971217
0.7825294419424916 InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3 696.0;708.0;1592.0;808.0;1256.0;1144.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1044.0;1044.0;1144.0;1156.0;1056.0;1044.0;1044.0;796.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:C([C])([C][C][C])=O;87.0441:[C]([C][C][O])[C]=O;91.0542:[C]1[C][C]=[C][C]([C])[C]1;93.0708:[C]1[C][C]=[C][C]([C])[C]1;95.0827:[C]1[C][C]=[C][C]([C])[C]1;121.1006:[C]1[C][C]=[C]C([C])([C]1[C])[C];123.0805:[C]1[C][C]=C([C][O])[C]([C])[C]1;123.1158:[C]1[C][C]=[C]C([C])([C]1[C])[C];133.101:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];134.1053:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];149.0952:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;150.0994:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;151.1119:[C]1[C][C]=C([C]([C])[O])[C]([C])[C]1[C];177.125:[C]1[C][C]=C2[C]([C][C][C]C2([C])[C]1[C])[O];183.1382:[C]([C][C]=[C][C]([C][C]C([C])=O)[O])[C][C];203.1418:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];205.1581:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1179:C([C])([C]1[C][C](C(=[C])[C]([C])[C]1C([C])=O)[O])=O;220.1093:C([C])([C]1[C][C](C(=[C])C([C])([C])[C]1C([C])=O)[O])=O;235.1309:[C]1[C][C]=C2[C]([C][C]([C]=O)[C](C([C])=O)C2([C])[C]1)[O];249.1485:[C]1[C][C]=C2[C]([C][C](C([C])=O)[C](C([C])=O)C2([C])[C]1)[O] 264.172544628 CNP0169227 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ULYNRVYLRQWJPH 883.1607860699481 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0169227 0.8807250307159835
0.7795033382062279 InChI=1S/C16H24O3/c1-5-13(9-8-12(4)17)10-16(7-3)11-14(6-2)15(18)19-16/h8-9,11,13H,5-7,10H2,1-4H3 696.0;1256.0;796.0;1056.0;1072.0;796.0;1256.0;696.0;1056.0;348.0;348.0;1256.0;1068.0;1056.0;1520.0;1256.0;1156.0;1056.0;1268.0;708.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0827:[C]([C])[C]=[C][C][C][C];121.1006:[C]([C])[C]([C]=[C])[C][C][C][C];123.0805:[C]([C])C(=[C][C][C][C])[C]=O;123.1158:[C]([C])[C]([C]=[C])[C][C][C][C];134.1053:[C]([C])[C]([C]=[C])[C][C]([C][C])[C];149.0952:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;150.0994:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;151.1119:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;177.125:[C]([C])[C][C][C]([C][C])[C]=C([C][C])[C]=O;183.1382:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])[O];203.1418:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;205.1581:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;209.1179:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])O[C]=O;220.1093:[C]([C])C1([C][C]([C])[C]=[C]C([C])=O)[C]=[C]C(=O)O1;235.1309:[C]([C])C1=[C]C([C][C])([C][C][C]=[C]C([C])=O)OC1=O;249.1485:[C]([C])C1=[C]C([C][C])([C][C]([C])[C]=[C]C([C])=O)OC1=O 264.172544628 CNP0355548 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H15-2H]+;123.0805:[C8H11O]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H16O3]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA YKBFZCLRVPKNRE 879.7455329034808 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0355548 0.8386018566865612
0.778021954258341 InChI=1S/C16H24O3/c1-10-5-6-13-16(3,19-13)8-7-12-11(10)9-15(12,2)14(17)18-4/h11-13H,1,5-9H2,2-4H3 1504.0;1044.0;348.0;696.0;796.0;1244.0;1044.0;1144.0;1044.0;696.0;348.0;1244.0;1156.0;1044.0;796.0;1144.0;1244.0;1144.0;1044.0;1044.0;1044.0;796.0;1504.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C(=[C])[C];87.0441:[C]([C])C(=O)O[C];91.0542:[C](=[C])[C]1[C][C]([C])[C]1;93.0708:[C](=[C])[C]1[C][C]([C])[C]1;95.0827:[C][C][C]1[C][C][C]1[C];105.0696:C(=[C])([C])[C]1[C][C]([C])[C]1;107.0499:[C]1[C]C([C])([C]1[C])[C]=O;121.1006:C(=[C])([C])[C]1[C][C]([C])[C]1[C];123.0805:[C]([C][C]=[C])[C]1C([C])([C])O1;123.1158:C(=[C])([C])[C]1[C][C]([C])[C]1[C];133.101:[C][C][C]1[C]([C][C]1[C])C(=[C])[C];134.1053:[C][C][C]1[C]([C][C]1[C])C(=[C])[C];149.0952:[C]1[C]C(=[C])[C][C][C][C][C]2[C]1O2;150.0994:[C]1[C]C(=[C])[C][C][C][C][C]2[C]1O2;151.1119:[C]([C]C(=[C])[C])[C]1C([C])([C][C])O1;177.125:[C]1[C]C(=[C])[C]([C])[C][C][C]C2([C])[C]1O2;183.1382:[C]([C][C]1[C][C]C1([C])C(=O)O[C])[C][C];205.1581:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C][C]C3([C])[C]1O3;209.1179:[C]([C][C]1[C][C]C1([C])C(=O)O[C])C2([C])[C]O2;220.1093:[C]([C][C]1[C]([C][C]1C(=O)O[C])[C]=[C])C2([C])[C]O2;235.1309:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C][C]3[C]1O3)C(=O)O[C];249.1485:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C]C3([C])[C]1O3)C(=O)O[C] 264.172544628 CNP0210727 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA IPTFNKWEUGPSTE 878.0736466564413 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0210727 0.8146892212106694
0.7776539359349315 InChI=1S/C16H24O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h6-7,11-12,14-15H,1,8-9H2,2-5H3 796.0;1280.0;360.0;1492.0;1044.0;1056.0;896.0;1156.0;696.0;348.0;1044.0;1044.0;1144.0;1256.0;1156.0;1244.0;1144.0;1044.0;1268.0;696.0;1144.0 2 67.0532:[C]([C])=[C][C][C];87.0441:C([C])(=O)O[C][C];93.0708:[C](=[C])[C][C]C([C])=[C];95.0827:[C](=[C])[C][C]C([C])=[C];121.1006:C1([C])=[C][C]([C])[C][C]([C])[C]1;123.0805:[C](=[C])[C]([C]C([C])=[C])O[C];123.1158:C1([C])=[C][C]([C])[C][C]([C])[C]1;133.101:C1([C])=[C][C]([C])[C]([C])[C]([C])[C]1;134.1053:C1([C])=[C][C]([C])[C]([C])[C]([C])[C]1;149.0952:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];150.0994:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];151.1119:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];173.1294:[C](=[C])[C][C]1C([C])=[C][C]([C])[C]([C])[C]1[C];177.125:[C](=[C])[C]1[C]2[C]=[C][C]([C])[C]([C]O1)[C]2[C];183.1382:[C]([C])=[C][C]([C])[C]([C]OC([C])=O)[C][C];203.1418:[C](=[C])[C][C]1C([C])=[C][C]([C])C([C][O])([C])[C]1[C];205.1581:[C](=[C])[C]1[C]2C([C])=[C][C]([C])C([C])([C]O1)[C]2[C];209.1179:[C](=[C])[C]1[C][C]([C])C([C]OC([C])=O)([C]O1)[C];220.1093:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]O[C][C]1[C]2[C];235.1309:[C](=[C])[C]1[C]2[C]=[C][C]C([C]OC([C])=O)([C]O1)[C]2[C];249.1485:[C](=[C])[C]1[C]2[C]=[C][C]([C])C([C]OC([C])=O)([C]O1)[C]2[C] 264.172544628 CNP0362349 C16H24O3 67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JBTQEJHRGJHHHA 877.6583020900009 67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0362349 0.8141754939736804
0.7765986402585204 InChI=1S/C16H24O3/c1-4-19-14-5-10-8-18-9-13(10)15(17)12-7-16(2,3)6-11(12)14/h8-9,11-12,14-15,17H,4-7H2,1-3H3 696.0;720.0;2382.0;796.0;920.0;696.0;796.0;708.0;360.0;348.0;1256.0;1256.0;1256.0;1056.0;2151.0;1244.0;1044.0;1256.0;796.0 2 57.0693:[C]([C])([C])[C];67.0532:c([C])([c])[c][c];79.0206:c1([C])[c]o[c][c]1;95.0827:[C]1[C]C([C])([C])[C][C]1;105.0696:[C]1[C]C([C])([C])[C][C]1[C];121.1006:[C]1([C]C([C])([C])[C][C]1)[C][C];123.0805:[C]1([C]C([C])([C])[C][C]1)[C][O];123.1158:[C]1([C]C([C])([C])[C][C]1)[C][C];150.0994:[C]([C]C([C])([C])[C])([C])[C]([c][c])[O];151.1119:[C]1([C]C([C])([C])[C][C]1)[C]([C])O[C];153.053:c1([C][C]O[C])[c]o[c]c1[C][O];177.125:[c]1[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;183.1382:[C]([C])O[C][C]1[C]C([C])([C])[C][C]1[C][O];203.1418:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;205.1581:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;209.1179:[C]([C])O[C]1[C]c2[c]o[c]c2[C]([C]([C])[C]1)[O];220.1093:c12[C][C]([C]3[C][C]([C])[C][C]3[C](c2[c]o[c]1)[O])[O];235.1309:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])[O];249.1485:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0106362 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H4+2H]+H+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;150.0994:[C10H15O-H]+;151.1119:[C10H17O-2H]+;153.053:[C8H9O3]+;177.125:[C12H14O+2H]+H+;183.1382:[C11H20O2-H]+;203.1418:[C14H18O]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H16O3]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA LKVGLKSHOUPBIP 876.4672980086696 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0106362 0.7327240221384667
0.7764611200069499 InChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3 1492.0;1492.0;1156.0;1056.0;1044.0;1144.0;1856.0;1144.0;1492.0;696.0;348.0;1539.0;1044.0;1439.0;696.0;1392.0;1539.0;1439.0;796.0;696.0;696.0;1492.0;1044.0;1060.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];87.0441:[C]([C])(O[C])O[C];93.0708:[C][C][C][C]([C])[C][C];95.0827:[C]([C])[C][C]([C])[C][C];105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1([C])[C]C([C]=[C][C]1[C])=O;123.1158:[C][C]C(=[C])[C]([C])[C]([C])[C];133.101:[C][C]C1=[C][C][C][C]([C])[C]1[C];134.1053:[C][C]C1=[C][C][C][C]([C])[C]1[C];149.0952:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;150.0994:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;151.1119:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;153.053:[C]([C][C]=[C][C]=O)[C](O[C])O[C];177.125:[C]([C])[C]C1([C])[C]([C])[C]C([C]=C1[C])=O;183.1382:[C]1[C][C][C]([C])[C]2[C]([C])[C]OC12O[C];203.1418:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;205.1581:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;209.1179:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C]OC12O[C];220.1093:[C]1[C]C(=[C]C([C])=O)[C]([C])[C]2[C][C]OC12O[C];235.1309:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]OC13O[C])=O;249.1485:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]3[C][C]OC13O[C])=O 264.172544628 CNP0120144 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HKQNDBGWZCGOEP 876.3120929940492 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0120144 0.8291577024663794
0.7748648588075652 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3 448.0;1103.0;1539.0;1244.0;908.0;348.0;1060.0;1592.0;696.0;348.0;1244.0;1256.0;796.0;1056.0;1639.0;808.0;708.0;708.0;1044.0;460.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])=C([C])[C];79.0206:C1([C][C][C][C]1)=O;87.0441:C([C])(=[C])C(=O)[O];95.0827:[C][C][C]([C])[C]([C])[C];107.0499:C1([C][C]C([C])([C]1)[C])=O;121.1006:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;123.0805:[C]([C])C1([C])[C]C([C][C]1)=O;123.1158:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;134.1053:[C][C][C]([C])C1([C])[C][C][C][C]1;149.0952:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;150.0994:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;151.1119:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;153.053:C1([C][C]([C]O[C]=O)[C]([C])[C]1)=O;183.1382:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1[O])=O;205.1581:[C]([C])=C([C])[C]O[C]1[C][C][C]([C])[C]([C])[C]1[C];209.1179:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1O[C]=O)=O;220.1093:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C])=O)=O;235.1309:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C]=[C])=O)=O;249.1485:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC(C([C])=[C])=O)=O 264.172544628 CNP0212434 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA NTQLFJJSDMFFOW 874.5105565660751 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0212434 0.7998952595106262
0.7740931236980277 InChI=1S/C16H24O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6,8-9,11,15,17-18H,7H2,1-5H3 696.0;1672.0;1772.0;796.0;1256.0;2020.0;1920.0;2120.0;1144.0;1672.0;2020.0;1572.0;2020.0;1920.0;1144.0;1244.0;1572.0;696.0;1324.0;1156.0;1684.0;696.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][c];79.0206:[c]([c])c([c])O[C];87.0441:[C]([C])([C]([C])[O])[O];91.0542:c1([C])[c][c][c][c][c]1;93.0708:[C]([C])([C])[C]([C])[c][c];95.0827:[C]([C])([C])[C]([C])[c][c];105.0696:[C]([C])([C])[C]([C])c([c])[c];107.0499:[c]1[c][c][c][c]c1O[C];121.1006:[C]([C])([C])[C]([C])[c][c][c][C];123.0805:[C]([C])([C])[C]([C][C][O])[c][c];123.1158:[C]([C])([C])[C]([C])[c][c][c][C];133.101:[C]([C])([C])[C]([C])c([c][c][C])[c];134.1053:[C]([C])([C])[C]([C])c([c][c][C])[c];149.0952:c1([C])[c]c([C][C])[c][c]c1O[C];150.0994:c1([C])[c]c([C][C])[c][c]c1O[C];151.1119:[C]([C])([C])[C][c][c]c([C])[c]O[C];177.125:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)O[C];183.1382:[C]([C])([C])[C]1[C][C](C([C])([c]c1[c])[O])[O];203.1418:[C]([C])([C])[C]c1[c]c([C])c([c]c1[C][C])O[C];205.1581:[C]([C])([C])[C]1[C][C]C([C])(c([c])c1[c][c][C])[O];209.1179:c1([C])[c][c]c([c]c1O[C])C([C])([C]([C])[O])[O];220.1093:c1([C])[c]c2[C][C][C](C([C])(c2[c]c1O[C])[O])[O];235.1309:c1([C])[c]c2[C]([C][C](C([C])(c2[c]c1O[C])[O])[O])[C];249.1485:[C]([C])[C]1[C][C](C([C])(c2[c]c(c([C])[c]c12)O[C])[O])[O] 264.172544628 CNP0393581 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;91.0542:[C7H4+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H15O]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SEGVFKZPKBQZRQ 873.6395782367679 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0393581 0.7396163584753858
0.7729349289228725 InChI=1S/C16H24O3/c1-9-5-7-15(3)12(9)13-11(6-8-16(15,4)18)10(2)14(17)19-13/h10-11,13,18H,5-8H2,1-4H3 1060.0;1256.0;1392.0;1056.0;1492.0;960.0;796.0;696.0;1144.0;696.0;348.0;1056.0;1044.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1244.0;1168.0;1056.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C]C([C])=[C][C]1[C];95.0827:[C]1[C]C([C])=[C][C]1[C];121.1006:[C]1[C]C([C])=[C]C1([C])[C][C];123.0805:[C]1[C][C]=[C]C1([C])[C]([C])[O];123.1158:[C]1[C]C([C])=[C]C1([C])[C][C];133.101:[C]1[C]C([C])=[C]C1([C])[C]([C])[C];134.1053:[C]1[C]C([C])=[C]C1([C])[C]([C])[C];149.0952:[C]1[C][C]=[C]C1([C])C([C])([C][C])[O];150.0994:[C]1[C][C]=[C]C1([C])C([C])([C][C])[O];151.1119:[C]1[C]C([C])=[C]C1([C])C([C])([C])[O];153.053:[C]([C][C]1[C]C(=O)O[C]1)[C]([C])[O];173.1294:[C]1[C]C([C])=C2[C][C][C][C][C]([C])C12[C];177.125:[C]1[C][C]=C2[C][C][C][C]C([C])(C12[C])[O];183.1382:[C]([C][C][C]([C])[C]=O)C([C])([C]([C])[C])[O];203.1418:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];205.1581:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];209.1179:[C]1[C][C]2[C]([C])C(=O)O[C]2[C][C]([C])C1([C])[O];220.1093:[C]1[C][C]2[C]([C])C(=O)O[C]2C(=[C])[C]([C])C1([C])[O];235.1309:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]C(=O)O3;249.1485:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]([C])C(=O)O3 264.172544628 CNP0361547 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KPANTTZNWNQAGE 872.3324424879721 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0361547 0.820881534526451
0.7663756848213227 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,13,15,17H,1,5,7-8,10H2,2-4H3 896.0;796.0;1256.0;1508.0;1244.0;808.0;708.0;1256.0;1432.0;1072.0;1044.0;972.0;908.0;808.0;1256.0;896.0;796.0;1520.0;1256.0;1320.0;1256.0;796.0;696.0;696.0;348.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C])[C]=[C][C]=O;87.0441:[C]([C])[C]O[C]=O;91.0542:[C]([C][C][C]=[C])=[C][C];93.0708:C(=[C])([C])[C]([C])[C][C];95.0827:C(=[C])([C])[C]([C])[C][C];105.0696:[C]([C][C]C(=[C])[C])=[C][C];107.0499:[C][C][C]C(=[C][C]=O)[C];121.1006:C(=[C])([C])[C]([C])[C][C][C][C];123.0805:[C]([C][C][C]=[C])=C([C])[C][O];123.1158:C(=[C])([C])[C]([C])[C][C][C][C];133.101:C(=[C])([C])[C]([C])[C][C]C([C])=[C];134.1053:C(=[C])([C])[C]([C])[C][C]C([C])=[C];149.0952:[C]([C][C]C(=[C])[C])=C([C])[C]([C])[O];150.0994:[C]([C])=C([C])[C]([C][C]([C])[C]=[C])[O];151.1119:[C]([C])=C([C])[C]([C][C]([C])[C]=[C])[O];173.1294:[C]([C][C][C])=C([C])[C][C][C]([C])C(=[C])[C];177.125:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C][C])[O];183.1382:[C]([C][C][C][C][O])=C([C])[C]([C][C][C])[O];203.1418:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C]([C])[C]=[C])[O];205.1581:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])C(=[C])[C])[O];209.1179:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C][C])[O];235.1309:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]([C])[C]=[C])[O];249.1485:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C][C]([C])[C]=[C])[O] 264.172544628 CNP0249112 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PRBBTMOZJSVGSU 864.9296958739027 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0249112 0.8237162869818392
0.7637539889278874 InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3 696.0;796.0;1291.0;348.0;1244.0;1060.0;696.0;1244.0;1044.0;696.0;348.0;1320.0;1408.0;1044.0;796.0;1508.0;1044.0;1044.0;1044.0;796.0;1291.0;696.0;1508.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1([C])[C][C]1[C];79.0206:C([C])(C([C])=[C])=O;87.0441:[C][C]C(=O)O[C];93.0708:[C]1([C][C][C])[C][C]1[C];95.0827:[C]1([C][C][C])[C][C]1[C];107.0499:[C]1[C]C1([C])[C][C][C]=O;121.1006:[C]1([C][C]([C])[C])[C]C1([C])[C];123.0805:C([C])(C([C][C]([C])[C])=[C])=O;123.1158:[C]1([C]C([C])([C])[C])[C][C]1[C];134.1053:[C]1([C]C([C])([C])[C][C])[C][C]1[C];149.0952:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;150.0994:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;151.1119:C([C])(C([C]C([C])([C])[C])=[C][C])=O;153.053:C([C])(C([C])=[C][C]C(=O)O[C])=O;173.1294:[C]([C])C=1[C]C([C])([C])[C][C]2[C]C2([C])[C]1;177.125:[C]12[C]C([C])([C])[C]C([C]=O)=[C]C2([C])[C]1;183.1382:[C]1([C][C][C])[C]C1([C])[C][C]C(=O)O[C];203.1418:[C]12[C]C([C])([C])[C][C]=C([C][C]O[C])C2([C])[C]1;205.1581:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1179:C([C])(C([C])=C([C]C(=O)O[C])C1([C])[C][C]1)=O;235.1309:[C]12[C][C]([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1;249.1485:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1 264.172544628 CNP0236791 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H7O]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA VYLMIBLQFMHGPL 861.9708563951796 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0236791 0.8506556025405253
0.763470964835312 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11,13,17H,5-8H2,1-4H3 696.0;1492.0;1156.0;348.0;1803.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1044.0;1492.0;1144.0;1856.0;1756.0;1044.0;1044.0;1044.0;1492.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C][C]O[C])[O];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]([C])([C])[C]([C])[C][C];121.1006:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.0805:[C]1[C][C][C]([C])C1([C])[C][O];123.1158:[C]1[C][C]2[C][C][C][C]2[C]1[C];133.101:[C]1[C][C]C([C][C])([C][C])[C]1[C];134.1053:[C]1[C][C]C([C][C])([C][C])[C]1[C];149.0952:[C]1[C][C][C]2C([C])=[C][C](C12[C])[O];150.0994:[C]1[C][C][C]2C([C])=[C][C](C12[C])[O];151.1119:[C]1[C][C]2[C][C][C][C]2C1([C])[C][O];153.053:C([C])(=C([C][O])C(=O)O[C])[C][C];173.1294:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C])[C]1[C];177.125:[C]1[C][C]C2([C][C])C([C])=[C][C](C12[C])[O];203.1418:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C][C]=O)[C]1[C];205.1581:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C](C13[C])[O];209.1179:[C]1[C][C][C]2C([C])=C([C](C12[C])[O])C(=O)O[C];220.1093:[C]1[C][C]([C])[C]2C([C])=C([C](C12[C])[O])C(=O)O[C];235.1309:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])[O])C(=O)O[C];249.1485:[C]1[C][C]2[C][C][C]C32C([C])=C([C](C13[C])[O])C(=O)O[C] 264.172544628 CNP0261672 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DZFYCBVMBWCTAG 861.651436106717 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0261672 0.8565383606832038
0.7630366905966276 InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3 696.0;1592.0;1156.0;348.0;1156.0;696.0;1144.0;1492.0;696.0;348.0;1244.0;1308.0;796.0;1639.0;1044.0;1044.0;796.0;1392.0;960.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:[C][C][C]=[C][C]=O;95.0827:[C]([C])[C]([C])[C]([C])[C];121.1006:[C]1[C][C][C]([C])C([C])([C])[C]1;123.0805:[C]1[C][C]C([C]([C])[C]1[C])=O;123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0952:[C]1[C]C(=[C])C(C([C])([C])[C]1[C])=O;150.0994:[C]1[C]C(=[C])C(C([C])([C])[C]1[C])=O;151.1119:[C]1[C][C]C([C])([C]=O)[C]([C])[C]1[C];153.053:[C](=[C]C(=O)O[C])C([C]([C])[C])=O;177.125:[C]1[C][C]C2([C])C([C][C][C]C2([C])[C]1)=O;183.1382:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]([C])[C];203.1418:[C]1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)[C]1[C];205.1581:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1[C])=[C])=O;209.1179:[C]1[C]C(=[C]C(=O)O[C])C(C([C])([C])[C]1[C])=O;220.1093:[C]1[C][C]C([C])(C([C]=[C]C(=O)O[C])=O)[C]([C])[C]1;235.1309:[C]1[C][C]C2([C])C(C([C][C][C]2[C]1)=[C]C(=O)O[C])=O;249.1485:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1)=[C]C(=O)O[C])=O 264.172544628 CNP0198126 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H9O3]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CJQOKVDQHHONIF 861.1613152787335 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0198126 0.8518522766777858
0.7598603686204953 InChI=1S/C16H24O3/c1-10-7-13(19-4)9-16(3)6-5-12(8-14(10)16)11(2)15(17)18/h7,12-14H,2,5-6,8-9H2,1,3-4H3,(H,17,18) 1144.0;696.0;1044.0;696.0;1156.0;1508.0;1044.0;1244.0;1144.0;1044.0;696.0;348.0;1156.0;1156.0;1044.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;796.0;1144.0;796.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:C1([C])=[C][C][C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0805:[C]1=[C][C]([C][C]([C])[C]1)O[C];123.1158:[C]1[C][C]([C][C][C]1[C])[C]=[C];133.101:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];134.1053:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]([C])C1([C])[C][C]([C]=[C][C]1)O[C];151.1119:C1([C])=[C][C]([C]C([C])([C])[C]1)O[C];173.1294:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];177.125:[C]1[C][C][C][C]2[C]=[C][C]([C]C12[C])O[C];203.1418:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])O[C])[C]=[C];205.1581:[C]1[C][C]([C][C]2C([C])=[C][C]([C][C]12)O[C])[C]=[C];209.1179:C([C])(=[C][C]O[C])[C][C][C]([C])C(=[C])C(=O)[O];220.1093:[C]1=[C][C]([C][C]([C])[C]1[C][C]C(=[C])C(=O)[O])O[C];235.1309:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])O[C])C(=[C])C(=O)[O] 264.172544628 CNP0025916 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XIHUKVRRMANBAH 857.576526179567 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0025916 0.8598365536153121
0.7568667712849529 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-12-8-13(17)9-16(12,4)11(14)3/h5,11-12,14H,6-9H2,1-4H3 448.0;1103.0;1244.0;1539.0;908.0;348.0;1539.0;1060.0;1439.0;696.0;348.0;1244.0;1256.0;796.0;1056.0;1639.0;808.0;708.0;708.0;460.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])=C([C])[C];79.0206:[C]1[C]C([C][C]1)=O;87.0441:C([C])(=[C])C(=O)[O];93.0708:[C]1([C])[C][C][C][C]1[C];95.0827:[C]1([C])[C][C][C][C]1[C];107.0499:[C]1[C]C([C]C1([C])[C])=O;121.1006:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.0805:[C]([C])C1([C])[C]C([C][C]1)=O;123.1158:[C]1[C][C]C([C])([C])[C]([C])[C]1;134.1053:[C][C][C]1[C][C][C]C1([C])[C][C];149.0952:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;150.0994:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;151.1119:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;183.1382:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1[O])=O;205.1581:[C]([C])=C([C])[C]O[C]1[C][C][C]C([C])([C])[C]1[C];209.1179:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1O[C]=O)=O;220.1093:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C])=O)=O;235.1309:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C]=[C])=O)=O;249.1485:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC(C([C])=[C])=O)=O 264.172544628 CNP0115474 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H9O-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WXJJTQQUCSKWGC 854.1979596562786 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0115474 0.8005982578983619
0.7538379850697857 InChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3 696.0;796.0;1291.0;360.0;1244.0;1060.0;696.0;1244.0;1044.0;696.0;348.0;1408.0;1044.0;796.0;1508.0;1044.0;1044.0;1056.0;796.0;1291.0;696.0;1508.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1([C])[C][C]1[C];79.0206:C([C])(C([C])=[C])=O;87.0441:C([C])(=O)O[C][C];93.0708:[C]1([C][C][C])[C][C]1[C];95.0827:[C]1([C][C][C])[C][C]1[C];121.1006:[C]1([C][C]([C])[C])[C]C1([C])[C];123.0805:C([C])(C([C][C]([C])[C])=[C])=O;123.1158:[C]1([C]C([C])([C])[C])[C][C]1[C];134.1053:[C]1([C]C([C])([C])[C][C])[C][C]1[C];149.0952:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;150.0994:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;151.1119:C([C])(C([C]C([C])([C])[C])=[C][C])=O;153.053:C([C])(C([C])=[C][C]OC([C])=O)=O;173.1294:[C]([C])C=1[C]C([C])([C])[C][C]2[C]C2([C])[C]1;177.125:[C]12[C]C([C])([C])[C]C([C]=O)=[C]C2([C])[C]1;183.1382:[C]1([C][C]([C])[C])[C]C1([C])[C][C]O[C]=O;203.1418:[C]([C])O[C]C1=[C][C]C([C])([C])[C][C]2[C]C21[C];205.1581:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1179:C([C])(C([C])=C([C]OC([C])=O)C1([C])[C][C]1)=O;235.1309:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]O[C]=O)C2([C])[C]1;249.1485:C([C])(=O)O[C]C1=C([C]C([C])([C])[C][C]2[C]C21[C])[C]=O 264.172544628 CNP0185408 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QVZNWDPXVCEFOY 850.7796790507783 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0185408 0.8482121419543492
0.7528825114553119 InChI=1S/C16H24O3/c1-9-5-6-12(17)15(3)8-7-11-10(2)14(18)19-13(11)16(9,15)4/h10-13,17H,1,5-8H2,2-4H3 1492.0;1256.0;1156.0;1056.0;1492.0;796.0;1504.0;1144.0;1404.0;696.0;348.0;1056.0;1044.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1168.0;1056.0;1404.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];87.0441:[C]([C])C(=O)O[C];93.0708:[C][C]C(=[C])[C]([C])[C];95.0827:[C][C]C(=[C])[C]([C])[C];121.1006:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.0805:[C]1[C]C(=[C])[C]([C])[C][C]1[O];123.1158:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.101:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;134.1053:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0952:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1[O];150.0994:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1[O];151.1119:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1[O];173.1294:[C]1[C]C(=[C])C2([C])[C][C][C][C]C2([C])[C]1;177.125:[C]1[C]C(=[C])C2([C])[C][C][C][C][C]2[C]1[O];183.1382:[C]([C])[C]([C]([C])[C][C][C][C]([C])[C]=O)[O];203.1418:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];205.1581:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];209.1179:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])C1([C])[C][O];220.1093:[C]1[C]C(=[C])C([C])([C]2[C][C]C(=O)O2)[C]([C])[C]1[O];235.1309:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C][C]2[C]1[O])[C]C(=O)O3;249.1485:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C]C2([C])[C]1[O])[C]C(=O)O3 264.172544628 CNP0170157 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA GWYQLTDUSWYHRU 849.7013339008079 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0170157 0.7945429989604755
0.7445465164170629 InChI=1S/C16H24O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12-13,17H,5-7H2,1-4H3 1144.0;1492.0;1156.0;348.0;1156.0;1508.0;1044.0;1144.0;1492.0;696.0;348.0;1656.0;1492.0;1656.0;1044.0;1044.0;1408.0;1308.0;796.0;1492.0;1244.0;1044.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C])[C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C]([C][C][C][C])[C][C];121.1006:[C]1[C][C][C]([C][C])C1([C])[C];123.0805:[C]1[C][C][C]([C]([C])[O])[C]1[C];123.1158:[C]([C][C][C]([C])[C])[C]([C])[C];133.101:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];134.1053:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];149.0952:[C]1[C][C]2[C][C][C]([C]2C1([C])[C])[O];150.0994:[C]1[C][C]2[C][C][C]([C]2C1([C])[C])[O];151.1119:[C]1[C][C]2[C]([C])[C][C]([C]2[C]1[C])[O];153.053:[C]([C])(C(=[C])C(=O)O[C])[C][C][O];173.1294:[C]1[C][C]([C]([C])[C])[C]2[C]([C])[C]=[C]C12[C];177.125:[C]1[C][C]C2([C]([C])[C]=[C]C12[C])[C]([C])[O];203.1418:[C]1[C][C]([C]([C])[C])[C]2[C]([C])C(=[C]C12[C])[C]=O;205.1581:[C]1[C][C]2[C]([C])[C][C](C32[C]([C])[C]=[C]C13[C])[O];209.1179:[C]1([C])C(=[C]C([C])([C])[C]1[C]([C])[O])C(=O)O[C];220.1093:[C]1[C][C]2[C][C][C]([C]2C1([C])[C]=[C]C(=O)O[C])[O];235.1309:[C]1[C][C]2[C][C][C](C32[C]C(=[C]C13[C])C(=O)O[C])[O];249.1485:[C]1[C][C]2[C][C][C](C32[C]([C])C(=[C]C13[C])C(=O)O[C])[O] 264.172544628 CNP0299372 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H12-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DNRAOJZIENMCLJ 840.2933505891765 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0299372 0.842557096074849
0.7421250292110896 InChI=1S/C16H24O3/c1-10-8-11-4-7-16(19)13(18)5-6-15(16,3)14(11,2)9-12(10)17/h8,11-12,17,19H,4-7,9H2,1-3H3 1756.0;1056.0;1156.0;1056.0;1144.0;1044.0;1856.0;1144.0;1492.0;696.0;348.0;1156.0;1156.0;1056.0;796.0;1256.0;1156.0;1056.0;1592.0;1492.0;796.0;1056.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:C([C])(=[C])[C][C];87.0441:C([C])([C]([C])[O])=O;93.0708:[C][C][C]([C])[C]([C])[C];95.0827:[C]([C])[C]([C])[C]([C])[C];105.0696:C1([C])=[C][C][C]([C])[C][C]1;107.0499:[C]1[C]C([C]([C])[C]1[C])=O;121.1006:C1([C])=[C][C]([C])[C]([C])[C][C]1;123.0805:C1([C])=[C][C][C]([C])[C][C]1[O];123.1158:C1([C])=[C][C]([C])[C]([C])[C][C]1;133.101:[C][C][C]1[C]=C([C])[C][C][C]1[C];134.1053:[C][C][C]1[C]=C([C])[C][C][C]1[C];149.0952:C1([C])=[C][C]C([C])([C][C]1[O])[C][C];150.0994:C1([C])=[C][C]C([C])([C][C]1[O])[C][C];151.1119:[C][C][C]1[C]=C([C])[C]([C][C]1[C])[O];177.125:[C]1[C]C([C]2[C][C][C]C([C])([C])C12[C])=O;183.1382:[C]([C])C(C([C])=O)(C([C])([C])[C]([C])[C])[O];203.1418:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];205.1581:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];209.1179:[C]1[C]C(C2([C][C][C][C]([C][C][O])C12[C])[O])=O;220.1093:[C]1[C]C([C](C1([C])C2([C])[C][C]([C]=[C][C]2)[O])[O])=O;235.1309:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C][C]3C12[C])[O])[O])=O;249.1485:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C]C3([C])C12[C])[O])[O])=O 264.172544628 CNP0228575 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XUIVUOMONAAENH 837.5604661382387 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0228575 0.8433633570201868
0.7399444097616885 InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3 696.0;1268.0;1392.0;808.0;696.0;1404.0;448.0;1392.0;696.0;348.0;1392.0;1504.0;1392.0;1492.0;1504.0;1404.0;1404.0;1256.0;1068.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C][C][C]=[C][C];93.0708:C([C])(=[C][C][C][C])[C];95.0827:[C]([C][C]=[C])[C][C][C];121.1006:[C]([C])([C])[C]([C])[C][C]=[C][C];123.0805:[C]([C]C(=[C])[C][O])[C][C][C];123.1158:[C]([C][C]=[C])[C][C]([C])[C][C];134.1053:[C][C][C]([C])[C]([C])[C][C]=[C][C];150.0994:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];151.1119:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];153.053:C([C])(=[C][C][C][C])[C]OC(=O)[O];173.1294:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];177.125:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2[O])[C];183.1382:[C]([C][C]([C])[C][C])[C]([C]([C])[C])O[C]=O;203.1418:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C]C2([C][C])[O])[C];205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C]([C])[C])[O];209.1179:[C]1[C]C2=[C][C]([C]1)[C]([C]([C])[C])OC(=O)O[C]2;220.1093:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C][C]3OC(=O)O[C]2;235.1309:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C])OC(=O)O[C]2;249.1485:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C][C])OC(=O)O[C]2 264.172544628 CNP0255167 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;134.1053:[C10H15-H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QYBYAPRLUIGWLI 835.099424439575 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0255167 0.7735498160271627
0.7390017721935496 InChI=1S/C16H24O3/c1-10-13(17)7-6-11-8-14(18)12(9-16(10,11)4)15(2,3)19-5/h8-10,13,17H,6-7H2,1-5H3 1256.0;1156.0;1056.0;1056.0;1520.0;1044.0;1492.0;1144.0;1392.0;696.0;348.0;1520.0;1144.0;1056.0;1044.0;1256.0;1320.0;1320.0;1056.0;1060.0;960.0;1191.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C][C]([C])[C])=O;93.0708:[C]([C])[C]([C])C([C])=[C];95.0827:[C]([C])[C]([C])C([C])=[C];105.0696:[C]1[C][C][C]([C])[C]([C])[C]1;107.0499:[C]1=[C]C([C]=[C][C]1[C])=O;121.1006:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.0805:[C]1[C]C(=[C])[C]([C])[C][C]1[O];123.1158:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.101:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;134.1053:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;149.0952:[C]1[C]C(=[C][C]=O)[C]([C])[C]([C])[C]1;150.0994:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1[O];151.1119:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1[O];177.125:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]([C])[C]1[O];183.1382:[C]([C])([C][O])[C]([C])[C]=[C]C([C])([C])O[C];203.1418:[C][C]C1=[C]C(C(=[C]C1([C])[C][C])[C]([C])[C])=O;205.1581:[C]1[C]C(=[C])C([C])([C]=[C][C]([C])[C])[C]([C])[C]1[O];209.1179:[C]([C][C]=[C]C(C(=[C])C([C])([C])O[C])=O)[C][O];220.1093:[C]1=[C]C(C(=[C]C1([C])[C][C][O])C([C])([C])O[C])=O;235.1309:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])[C]([C])O[C])=O;249.1485:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])C([C])([C])O[C])=O 264.172544628 CNP0077398 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H5O-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H15O+H]+H+;183.1382:[C11H19O2]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA BPKIRHCZBVPYKX 834.0355660196411 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0077398 0.8279538516032627
0.7389752124571288 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,18H,2-10H2,1H3 348.0;1520.0;808.0;1320.0;448.0;448.0;348.0;908.0;348.0;1408.0;1508.0;1408.0;448.0;1144.0 2 57.0693:[C]([C])[C][C];79.0206:[C]1=[C][C]=[C]C1=O;102.9707:[C]1=[C][C]=C([C]=O)C1=O;123.0805:[C]([C])[C][C][C][C]C([C])=O;150.0994:[C]([C])[C][C][C][C][C][C]C([C])=O;151.1119:[C]([C])[C][C][C][C][C][C]C([C])=O;153.053:[C]([C])C(C1=C([C]=[C]C1=O)[O])=O;183.1382:[C]([C])[C][C][C][C][C][C]C([C]=[C][O])=O;203.1418:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;205.1581:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;209.1179:[C]([C])[C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;220.1093:[C]([C])[C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;235.1309:[C]([C])[C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;249.1485:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O 264.172544628 CNP0274477 C16H24O3 57.0693:[C4H9]+;79.0206:[C5HO+H]+H+;102.9707:[C6HO2-2H]+;123.0805:[C8H12O-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H7O3+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA XWGJQTPQMMCMGQ 834.0055907670335 57.0693_749.2;79.0206_183.1;102.9707_274.7;123.0805_237.3;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0274477 0.8114794347155514
0.7369024165036003 InChI=1S/C16H24O3/c1-14(18)7-5-12-11(10-14)4-9-16(3)15(12,2)8-6-13(17)19-16/h4,9,11-12,18H,5-8,10H2,1-3H3 1256.0;1156.0;1168.0;808.0;1492.0;1392.0;1156.0;1144.0;1056.0;696.0;348.0;1504.0;1056.0;1044.0;1256.0;1504.0;1404.0;1504.0;1404.0;1404.0;1168.0;1056.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];87.0441:C([C])(=O)O[C][C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1=[C][C][C][C]([C])[C]1[C];121.1006:[C]1[C][C][C]([C]=[C])[C][C]1[C];123.0805:[C]1[C][C][C]([C]=[C])[C][C]1[O];123.1158:[C]1[C][C][C]([C]=[C])[C][C]1[C];133.101:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];134.1053:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];149.0952:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];150.0994:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];151.1119:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];173.1294:[C]1[C][C]2[C]([C]=[C][C]([C])[C]2[C])[C][C]1[C];177.125:[C]1[C][C]2[C]([C]=[C][C]([C])[C]2[C])[C][C]1[O];183.1382:[C]([C][C][C]([C])[C][C][C]=O)C([C])([C])[O];203.1418:[C]1[C][C]2[C]([C]=[C]C([C])(C2([C])[C])[O])[C][C]1[C];205.1581:[C]1[C][C]2[C]([C]=[C][C]([C])C2([C])[C])[C]C1([C])[O];209.1179:[C](=[C][C]([C]C([C])([C])[O])[C][C])[C]([C])O[C]=O;220.1093:[C]1[C]C(=O)OC2([C])[C]=[C][C]([C][C][O])[C]C12[C];235.1309:[C]1[C][C]2[C]([C]=[C]C3([C])[C]2[C][C]C(=O)O3)[C][C]1[O];249.1485:[C]1[C][C]2[C]([C]=[C]C3([C])C2([C])[C][C]C(=O)O3)[C][C]1[O] 264.172544628 CNP0073066 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PVEDCQZJTQKQDQ 831.6662383982119 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0073066 0.8271432770823255
0.7343072695066303 InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3 1144.0;1156.0;1156.0;1044.0;1404.0;1508.0;1156.0;1144.0;1056.0;696.0;348.0;1244.0;1056.0;1404.0;1256.0;1504.0;1404.0;1404.0;1392.0;1392.0;1068.0;1056.0;1392.0 2 57.0693:[C][C][C][C];67.0532:[C][C][C]([C])[C];91.0542:[C]1[C][C][C][C]([C])[C]1;93.0708:[C]1[C][C]([C][C][C]1)[C];95.0827:[C]1[C][C]([C][C][C]1)[C];105.0696:[C]1[C][C][C][C]([C]=[C])[C]1;121.1006:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];123.0805:[C]1=[C][C][C][C]([C])C1([C])[O];123.1158:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];133.101:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];134.1053:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];149.0952:[C]1=[C][C][C]([C])C([C])([C]=O)[C]1[C];150.0994:[C]1=[C][C][C][C]([C])C1([C])O[C][C];151.1119:[C]1=[C][C][C][C]([C])C1([C])O[C][C];173.1294:[C]1[C][C]([C][C]2[C]=[C][C]([C])[C]([C])[C]12)[C];177.125:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)[O];183.1382:[C](=[C][C][C][C]([C])[C][O])[C]([C])O[C][C];203.1418:[C]1[C][C]([C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C])[C];205.1581:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C][C];209.1179:[C]1=[C][C]([C][C][C][O])[C]C([C])([C]=O)C1([C])[O];220.1093:[C]1=[C][C]([C][C][C][O])[C]C2([C])C([C][C]O[C]12)=O;235.1309:[C]1[C][C]([C][C]2[C]=[C][C]3[C]([C]12)C([C][C]O3)=O)[C][O];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]3C([C])([C]12)C([C][C]O3)=O)[C][O] 264.172544628 CNP0250464 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KWZDAZLEQWOPGV 828.7373619381494 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0250464 0.8468570475816363
0.7329363124673643 InChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3 696.0;1392.0;1168.0;1404.0;1044.0;696.0;796.0;696.0;1144.0;696.0;348.0;1244.0;796.0;1392.0;696.0;1392.0;1392.0;1392.0;1244.0;1044.0;1604.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C]=[C];87.0441:[C]([C])(O[C])O[C];93.0708:[C]=1[C]C([C])([C])[C][C]1;95.0827:[C]=1[C]C([C])([C])[C][C]1;105.0696:C=1([C]C([C])([C])[C][C]1)[C];121.1006:[C]([C])C=1[C]C([C])([C])[C][C]1;123.0805:[C]=1[C]C([C])([C])[C]C1[C][O];123.1158:[C]([C])C=1[C]C([C])([C])[C][C]1;149.0952:[C](=[C])[C](C([C]C([C])([C])[C])=[C])[O];150.0994:[C](=[C])[C](C([C]C([C])([C])[C])=[C])[O];151.1119:[C]([C])[C]=C([C]C([C])([C])[C])[C][O];153.053:[C][C]C1([C](C(=[C])[C]O1)[O])O[C];177.125:[C]([C])C=1[C]C([C])([C])[C]C1[C]([C]=[C])[O];183.1382:[C]=1[C]C([C])([C])[C]C1[C]([C]([C])O[C])[O];203.1418:[C]1([C])[C][C]C([C]=[C])(C=2[C]C([C])([C])[C]C12)[O];205.1581:[C]([C])([C])[C]=C([C]C([C])([C])[C])[C](C(=[C])[C])[O];209.1179:[C]1([C])[C]C2(C(C(=[C])[C]O2)(C([C])=[C]1)[O])O[C];220.1093:C1(=[C])[C]OC([C])(C1(C=2[C][C]([C])[C][C]2)[O])O[C];235.1309:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C][C]([C])[C]C13)[O])O[C];249.1485:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C]C([C])([C])[C]C13)[O])O[C] 264.172544628 CNP0357820 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H7O2]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA AZRNIYBMPDJCCN 827.1901032261185 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0357820 0.7799373104877012
0.7322266253573952 InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3 1060.0;808.0;796.0;708.0;808.0;960.0;1504.0;1144.0;1392.0;696.0;348.0;1504.0;1404.0;1404.0;1504.0;1504.0;1492.0;1392.0;1392.0;1492.0;708.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C]=[C])[C][C];87.0441:[C]([C])[C](O[C])[O];93.0708:[C]([C]=[C][C][C])[C][C];95.0827:[C]([C]=[C])[C]([C])[C][C];107.0499:[C][C]=[C][C][C][C][C]=O;121.1006:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.0805:[C](=[C])[C]([C]([C])[C]([C])[C])[O];123.1158:[C](=[C])[C]([C])[C]([C])[C]([C])[C];134.1053:[C](=[C])[C]([C][C])[C]([C])[C]([C])[C];149.0952:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;150.0994:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;151.1119:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;153.053:[C](=[C])[C]([C][C][C]=O)O[C]O[C];177.125:[C]1[C]=[C][C]2[C][C]C([C]C2([C])[C]1[C])=O;183.1382:[C]([C]=[C][C]([C])O[C]([C][C])O[C])[C][C];203.1418:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;205.1581:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;209.1179:[C]1[C]C([C]2[C]([C])[C](O[C])OC1([C])[C]2[C])=O;220.1093:[C]1[C]=[C][C]2C([C])([C]1)[C]([C]([C])[C](O[C])O2)[C]=O;235.1309:[C]1[C]=[C]C23[C][C]C([C]([C][C](O[C])O2)C3([C])[C]1)=O;249.1485:[C]1[C]=[C]C23[C][C]C([C]([C]([C])[C](O[C])O2)C3([C])[C]1)=O 264.172544628 CNP0392430 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H8O2-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FVTXNULUHYXYOE 826.3891521151313 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0392430 0.798125860969441
0.7284558348072667 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-10-13(17)16-14(18)11-9-12-15(16)19/h9,11-12,18-19H,2-8,10H2,1H3 348.0;1684.0;1584.0;1584.0;448.0;448.0;348.0;348.0;1672.0;1772.0;1672.0;448.0;1684.0;1672.0 2 57.0693:[C]([C])[C][C];79.0206:[c]([c][c][c][O])[c];123.0805:[C]([C])[C][C][C][C]C([c])=O;150.0994:[C]([C])[C][C][C][C][C][C]C([c])=O;151.1119:[C]([C])[C][C][C][C][C][C]C([c])=O;153.053:[c]1[c][c]c(c(C([C])=O)c1[O])[O];177.125:[C]([C])[C][C][C][C][C][C][C]C([c][c])=O;183.1382:[C]([C])[C][C][C][C][C][C]C([c][c][O])=O;203.1418:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;205.1581:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;209.1179:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;220.1093:[C]([C])[C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;235.1309:[C]([C])[C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;249.1485:[C]([C])[C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 264.172544628 CNP0249128 C16H24O3 57.0693:[C4H9]+;79.0206:[C5H3O]+;123.0805:[C8H12O-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H7O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA HVIXPHVEZYJOGW 822.1334472587237 57.0693_749.2;79.0206_183.1;123.0805_237.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0249128 0.7411580024031094
0.7251505474666163 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,17H,2-10H2,1H3 348.0;1520.0;1355.0;1320.0;448.0;448.0;348.0;908.0;348.0;1244.0;1244.0;448.0;1144.0 2 57.0693:[C]([C])[C][C];79.0206:[C]1=[C][C][C]C1=O;102.9707:[C]1=[C]C(C(=[C])C1=O)=O;123.0805:[C]([C])[C][C][C][C]C(=[C])[O];151.1119:[C]([C])[C][C][C][C][C][C]C(=[C])[O];153.053:[C]([C])C(=C1C([C]=[C]C1=O)=O)[O];183.1382:[C]([C])[C][C][C][C][C][C]C(=[C][C]=O)[O];203.1418:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;205.1581:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;209.1179:[C]([C])[C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];220.1093:[C]([C])[C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];235.1309:[C]([C])[C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];249.1485:[C]([C])[C][C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O] 264.172544628 CNP0134820 C16H24O3 57.0693:[C4H9]+;79.0206:[C5H2O]+H+;102.9707:[C6HO2-2H]+;123.0805:[C8H13O-2H]+;151.1119:[C10H17O-2H]+;153.053:[C8H7O3+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA CKOHKAIAGBBASB 818.4031081692325 57.0693_749.2;79.0206_183.1;102.9707_274.7;123.0805_237.3;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 13 43 891 891_CNP0134820 0.8102131805953351
0.7239887552972774 InChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3 696.0;1056.0;1156.0;1056.0;696.0;1156.0;1144.0;1056.0;696.0;348.0;1504.0;1056.0;1044.0;1256.0;1504.0;1404.0;1404.0;1068.0;1056.0;1392.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];93.0708:[C]1([C])[C][C][C][C][C]1;95.0827:[C]1([C])[C][C][C][C][C]1;105.0696:[C]1=[C][C][C][C]([C])[C]1[C];121.1006:[C]=[C][C]1[C][C]([C])[C][C][C]1;123.0805:[C]=[C][C]1[C][C][C][C]([C]1)[O];123.1158:[C]=[C][C]1[C][C]([C])[C][C][C]1;149.0952:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];150.0994:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];151.1119:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];173.1294:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])[C]1[C];177.125:[C]1=[C][C]2[C][C][C][C]([C]2[C]([C])[C]1[C])[O];183.1382:[C](=[C][C][C][C]([C])[C][C][O])[C]([C])O[C];203.1418:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];205.1581:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];209.1179:[C]1=[C][C][C]([C][O])C2([C])C([C][C]OC12[C])=O;220.1093:[C]1=[C][C]([C])[C]([C]([C])[O])C2([C])C([C][C]O[C]12)=O;235.1309:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]O[C]13)=O)[O];249.1485:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]OC13[C])=O)[O] 264.172544628 CNP0156315 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZWZKIISAHBGTDY 817.0919124102891 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0156315 0.8225970637894707
0.7169014894529968 InChI=1S/C16H24O3/c1-15(2,3)10-8-11(14(18)19-7)13(17)12(9-10)16(4,5)6/h8-9,17H,1-7H3 348.0;1572.0;1584.0;348.0;2167.0;448.0;1784.0;1584.0;1224.0;696.0;348.0;1772.0;1572.0;1772.0;696.0;796.0;896.0;896.0;1784.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];87.0441:[c]([c][C]O[C])[O];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:c([c])([c])C([C])([C])[C];105.0696:[c]([c])[c][c]C([C])([C])[C];123.0805:[c]([c])c([c]C([C])([C])[C])[O];134.1053:[c]([c][c]C([C])([C])[C])[C]([C])[C];149.0952:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];150.0994:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];151.1119:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];153.053:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];173.1294:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.125:c([c])([c]c([c][O])C([C])([C])[C])[C]([C])[C];203.1418:c([c][c][C]=O)([c][c]C([C])([C])[C])C([C])([C])[C];205.1581:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1179:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1309:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C][C];249.1485:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C]([C])[C] 264.172544628 CNP0251147 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QSGONIQEKLJPGV 809.0932417678348 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0251147 0.7047699261732974
0.7164894084206767 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12,15,17H,1,3,6,10-11,13-14H2,(H,18,19) 896.0;348.0;1060.0;348.0;348.0;712.0;796.0;696.0;612.0;712.0;796.0;1160.0;1160.0;612.0;696.0;348.0;348.0;796.0;696.0;696.0;708.0;348.0;1191.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C](=[C])[C][C]=[C][C]=[C];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C](=[C])[C][C]=[C][C][C];105.0696:[C]([C])=[C][C][C]=[C][C]=[C];107.0499:[C]([C])[C]=[C][C]=[C][C][O];117.0683:[C]([C])[C]=[C][C][C]=[C][C]=[C];121.1006:[C](=[C])[C][C]=[C][C][C]=[C][C];123.0805:[C](=[C])[C][C]=[C][C]=[C][C][O];133.101:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C];134.1053:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C];149.0952:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];150.0994:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];151.1119:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];173.1294:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C][C][C];177.125:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C])[O];183.1382:[C]([C])=[C][C]=[C][C]([C][C][C][C][C][O])[O];203.1418:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]([C][C][C][C])[O];205.1581:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C][C][C])[O];209.1179:[C]([C])[C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O];249.1485:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0183517 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;87.0441:[C4H7O2]+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA CZGIKANMUWRLIP 808.6281681374741 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;249.1485_387.1 23 43 891 891_CNP0183517 0.7899726827975053
0.7146053380683525 InChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(17)19-15(13)18-4/h6,10,12,15H,5,7-9H2,1-4H3 696.0;796.0;808.0;708.0;1256.0;1156.0;696.0;1244.0;796.0;1144.0;696.0;348.0;796.0;348.0;1856.0;896.0;1044.0;1532.0;1404.0;1616.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C])=[C][C];79.0206:[C][C][C]=[C][C]=O;87.0441:[C](=[C])[C](O[C])[O];93.0708:C([C])(=[C])[C]([C])[C][C];95.0827:[C]([C][C][C][C])=[C][C];121.1006:[C]=1[C][C][C]([C])C([C])([C])[C]1;123.1158:[C]=1[C][C][C]([C])[C]([C])C1[C];133.101:[C]([C][C])C([C])(C([C])=[C])[C][C];134.1053:[C]=1[C][C][C]([C])C([C])([C][C])[C]1;153.053:[C]([C]C1=[C]C(=O)O[C]1O[C])[C];173.1294:[C]=1[C][C][C]([C])C([C])([C][C][C][C])C1[C];177.125:[C]([C][C]=[C][C]=O)C([C])(C([C])=[C])[C][C];183.1382:[C]([C]C(=[C][C]=O)[C]O[C])[C]([C])[C][C];203.1418:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];205.1581:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];209.1179:[C]([C]C1=[C]C(=O)O[C]1O[C])[C]([C])C([C])=[C];220.1093:[C]([C][C])=[C][C]([C])[C][C]C1=[C]C(=O)O[C]1O[C];235.1309:[C]=1[C][C][C]C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1;249.1485:[C]=1[C][C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1 264.172544628 CNP0264592 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;121.1006:[C9H14-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H16-2H]+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DZSUWOKNOCVBCU 806.5018110137864 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0264592 0.7824159525058274
0.7131497775832448 InChI=1S/C16H24O3/c1-9-6-5-7-11-8-12-13(10(2)15(17)19-12)14(18-4)16(9,11)3/h9,11-12,14H,5-8H2,1-4H3 696.0;1068.0;1404.0;1056.0;1516.0;696.0;1244.0;1044.0;1144.0;696.0;348.0;1156.0;796.0;1256.0;1868.0;1768.0;1244.0;796.0;1332.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])=[C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C][C][C]([C])[C]1;121.1006:[C]1[C][C][C]C([C])([C]1[C])[C];123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];134.1053:[C]1[C][C][C]([C])C([C])([C]1[C])[C];149.0952:[C]([C])C1([C])[C][C][C][C][C]1O[C];150.0994:[C]([C])C1([C])[C][C][C][C][C]1O[C];151.1119:[C]1[C][C][C]([C])C([C])([C]1)[C]O[C];153.053:C1([C])=C([C]([C])OC1=O)[C]O[C];177.125:[C]1[C][C][C]2[C][C]([C][C]C2([C])[C]1[C])[O];183.1382:[C]([C])[C]([C][C]O[C]=O)[C]([C])[C]([C])[C];203.1418:[C]1[C][C][C]2[C][C](C(=[C][C])[C]C2([C])[C]1[C])[O];205.1581:[C]1[C][C][C]2[C][C]C(=[C][C])[C](C2([C])[C]1)O[C];209.1179:C1([C])=C2[C]([C][C]([C])[C]([C])[C]2O[C])OC1=O;220.1093:[C]([C])C1([C])[C][C][C]2C(=C([C])C(=O)O2)[C]1O[C];235.1309:[C]1[C][C][C]2[C][C]3C(=[C]C(=O)O3)[C](C2([C])[C]1)O[C];249.1485:[C]1[C][C][C]2[C][C]3C(=C([C])C(=O)O3)[C](C2([C])[C]1)O[C] 264.172544628 CNP0292321 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H17O-2H]+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WCODIXDFMCJVPU 804.85906906275 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0292321 0.7848330884463455
0.7072607816126657 InChI=1S/C16H24O3/c1-14(2)8-5-9-15(3)12(14)7-6-11-10-13(17)19-16(11,15)18-4/h10,12H,5-9H2,1-4H3 696.0;1244.0;1168.0;1056.0;1404.0;696.0;1592.0;1144.0;696.0;348.0;1244.0;796.0;1504.0;1404.0;1404.0;1392.0;1532.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C])[C](O[C])[O];95.0827:[C]([C][C])C([C])([C])[C];121.1006:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1158:[C]1[C][C][C]([C])[C]C1([C])[C];149.0952:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];150.0994:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];151.1119:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];153.053:[C]1=[C]C(=O)OC1([C]([C])[C])O[C];173.1294:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.125:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C][C][C];183.1382:[C]1[C][C]C([C])([C]C1([C])[C])[C](O[C])[O];203.1418:[C]1[C]C(=[C])[C](C2([C])[C][C][C]C([C])([C])[C]12)[O];205.1581:[C]1[C]C(=[C])[C](C2([C])[C][C][C][C]([C])[C]12)O[C];209.1179:[C]1[C]C2=[C]C(=O)OC2(C([C])([C][C])[C]1)O[C];220.1093:[C]1[C]C2=[C]C(=O)OC2([C]([C])[C]1[C]([C])[C])O[C];235.1309:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C][C]13)O[C];249.1485:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C]([C])[C]13)O[C] 264.172544628 CNP0235024 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H13-2H]+;121.1006:[C9H15-2H]+;123.1158:[C9H16-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CJEOFTJYZKKWGO 798.2127628258511 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0235024 0.7815050133377124
0.7053720122766606 InChI=1S/C16H24O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2,4,6-7,9-10,12,15,17H,1,3,5,8,11,13-14H2,(H,18,19) 796.0;348.0;1060.0;348.0;348.0;712.0;348.0;448.0;712.0;708.0;908.0;908.0;808.0;348.0;972.0;1072.0;712.0;612.0;612.0;448.0;348.0;1191.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C](=[C])[C][C]=[C][C]=[C];105.0696:[C](=[C])[C][C]=[C][C]=[C][C];107.0499:[C]([C][C][C][C][C]=O)=[C];117.0683:[C](=[C])[C][C]=[C][C]=[C][C][C];121.1006:[C](=[C])[C][C]=[C][C]=[C][C][C];123.0805:[C](=[C])[C][C]=[C][C]=[C][C][O];133.101:[C](=[C])[C][C]=[C][C]=[C][C][C][C];134.1053:[C](=[C])[C][C]=[C][C]=[C][C][C][C];149.0952:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];150.0994:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];151.1119:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];173.1294:[C]([C][C][C][C]C(=O)[O])=[C][C][C][O];177.125:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C])[O];183.1382:[C]([C][C][C][C][C][O])=[C][C][C]([C]=[C])[O];203.1418:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C][C][C][C][C])[O];205.1581:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C][C][C])[O];209.1179:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C])[O];249.1485:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C][C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0140252 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H7O2]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H8]+H+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA NFDPIAFIGHELOJ 796.0811024408433 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;249.1485_387.1 22 43 891 891_CNP0140252 0.7870925994834971
0.7038512644681861 InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 348.0;1572.0;1584.0;348.0;2167.0;448.0;1784.0;1584.0;1572.0;696.0;348.0;1772.0;1572.0;696.0;796.0;896.0;896.0;1784.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];79.0206:c([c])([c])[C]O[C];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:[c][c][c]C([C])([C])[C];105.0696:[c]([c])[c][c]C([C])([C])[C];123.0805:[c]([c])c([c]C([C])([C])[C])[O];149.0952:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];150.0994:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];151.1119:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];153.053:c1([c][c]c([c][c]1)[O])C(=O)O[C];173.1294:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.125:c([c])(c(c([c])C([C])([C])[C])[O])[C]([C])[C];203.1418:c([c][c]C([C])([C])[C])([c][c]C([C])([C])[C])[C]=O;205.1581:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1179:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1309:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C][C])C(=O)O[C];249.1485:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C])C(=O)O[C] 264.172544628 CNP0084722 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA UPVYFJALDJUSOV 794.3647902384391 57.0693_749.2;67.0532_220.6;79.0206_183.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0084722 0.6992344820016075
0.7029741964272722 InChI=1S/C16H24O3/c1-15(2)6-11-13(7-15)16(3,18-4)5-10-8-19-9-12(10)14(11)17/h8-9,11,13-14,17H,5-7H2,1-4H3 696.0;1156.0;2382.0;796.0;1584.0;696.0;796.0;696.0;348.0;1256.0;1156.0;1156.0;2151.0;1056.0;1256.0;1256.0;1156.0;1056.0;1044.0;1256.0;796.0 2 57.0693:[C]([C])([C])[C];67.0532:c([C])([c])[c][c];79.0206:c1([C])[c]o[c][c]1;95.0827:[C]1[C]C([C])([C])[C][C]1;105.0696:[C]1([C]C([C])([C])[C][C]1)[C];107.0499:c1([C][C][C])[c]o[c][c]1;121.1006:[C]1[C]C([C])([C])[C][C]1[C][C];123.0805:[c]([C]C([C])([C][C])O[C])[c];123.1158:[C]1[C]C([C])([C])[C][C]1[C][C];134.1053:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];149.0952:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];150.0994:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];151.1119:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];153.053:c1([C][C]O[C])[c]o[c]c1[C][O];177.125:[C]1([C]C([C])([C])[C][C]1C([C])([C])O[C])[C];183.1382:[C]1([C]C([C])([C])[C][C]1[C]([C])O[C])[C][O];203.1418:c1([C][C]([C])[C]2[C]C([C])([C])[C][C]2)[c]o[c][c]1;205.1581:[c]1[C]C([C])([C]2[C]C([C])([C])[C][C]2[C][c]1)O[C];209.1179:c12[C]C([C])([C]([C])[C][C](c2[c]o[c]1)[O])O[C];235.1309:c12[C]C([C])([C]3[C][C][C][C]3[C](c2[c]o[c]1)[O])O[C];249.1485:c12[C]C([C])([C]3[C][C]([C])[C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0179106 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H4+2H]+H+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H19O-2H]+;183.1382:[C11H20O2-H]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MJAOGWGGDHXKJE 793.3749334241988 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0179106 0.6995360048959793
0.7011368518501294 InChI=1S/C16H24O3/c1-9-5-6-15(4)14(2,3)11-8-16(9,15)12(17)7-10(11)13(18)19/h7,9,11-12,17H,5-6,8H2,1-4H3,(H,18,19) 696.0;696.0;1492.0;696.0;1639.0;696.0;1144.0;1392.0;696.0;348.0;1492.0;1856.0;1592.0;1492.0;1492.0;1408.0;1044.0;1756.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])([C])[C][C];87.0441:[C](=[C][C][O])[C][O];95.0827:[C]([C])([C])[C][C]([C])[C];123.1158:[C]([C])[C]([C])C([C])([C])[C][C];149.0952:[C]1[C][C]([C]([C])[O])[C]([C])C1([C])[C];150.0994:[C]1[C][C]([C])C([C][C])([C][O])[C]1[C];151.1119:[C]1[C][C]([C])C([C][C])([C][O])[C]1[C];153.053:[C]([C])([C])[C][C]([C]=[C]C(=O)[O])[O];173.1294:[C]1[C][C]([C])[C]2[C][C]([C])C([C])([C])C12[C];177.125:[C]1[C][C]([C])C2([C][C][C]=[C][C]2[O])[C]1[C];183.1382:[C]([C])[C]([C])C([C])([C])[C]([C])[C]C(=O)[O];203.1418:[C]1[C][C]C23[C][C]([C]=[C][C]2[O])C([C])([C])C13[C];205.1581:[C]1[C][C]([C])C23[C][C]([C]=[C][C]2[O])[C]([C])C13[C];209.1179:C1(=[C][C]([C]2[C][C]1C([C])([C])[C]2[C])[O])C(=O)[O];220.1093:C1(=[C][C](C2([C][C]1C([C])([C])[C]2[C])[C])[O])C(=O)[O];235.1309:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])[C]([C])C13[C];249.1485:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])C([C])([C])C13[C] 264.172544628 CNP0395578 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H11]+;123.1158:[C9H16-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OHVOURKKOMEQPG 791.3013108944155 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 18 43 891 891_CNP0395578 0.85061675235909
0.700886867299582 InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3 696.0;808.0;1392.0;708.0;1392.0;696.0;796.0;696.0;348.0;1156.0;1492.0;796.0;1392.0;1404.0;1492.0;1392.0;1044.0;1539.0;1144.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:C1([C])([C][C]1)[C];87.0441:[C][C]O[C]O[C];95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]1[C]O[C]C21[C][C]2[C];121.1006:[C]([C][C]([C])[C])C1([C])[C][C]1;123.0805:[C]1([C]C([C])([C])[C][C]1)[C]=O;123.1158:[C]([C]C([C])([C])[C])([C])[C][C];149.0952:[C]1([C])[C]C([C]([C])[C]2[C]C12[C])=O;150.0994:[C]([C]C([C])([C])[C])([C][C]=O)[C][C];151.1119:[C]([C]C([C])([C])[C])([C][C]=O)[C][C];153.053:[C]1([C]O[C](C21[C][C]2)O[C])[C]=O;173.1294:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C][C]2;177.125:[C]12[C][C]([C])[C][C]1C3([C])[C][C]3[C]C2=O;183.1382:[C]([C][C]([C])[C])C1([C])[C][C]1[C](O[C])[O];203.1418:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;205.1581:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;209.1179:[C]1([C])[C]C([C]2[C]O[C](C32[C]C13[C])O[C])=O;235.1309:[C]12[C][C][C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O;249.1485:[C]12[C][C]([C])[C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O 264.172544628 CNP0327282 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H7O2]+;95.0827:[C7H12-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WDZQKXZDBJTSQX 791.0191789510873 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0327282 0.7365430039562091
0.7006610429127357 InChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3 1492.0;1492.0;1256.0;808.0;1492.0;1144.0;1144.0;1492.0;696.0;348.0;1539.0;1044.0;1439.0;1639.0;1244.0;1144.0;796.0;1504.0;1516.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];87.0441:[C]([C])([C])O[C]=O;95.0827:[C]([C])[C]([C])[C][C][C];121.1006:[C]1[C][C]C([C])([C])[C][C]1[C];123.0805:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1158:[C]1[C][C]C([C])([C])[C][C]1[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0952:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;150.0994:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;151.1119:[C]1[C]C(C([C])([C])[C]([C])[C]1[C])=O;153.053:[C]([C][C]=O)[C]([C])[C][C]C(=O)[O];177.125:[C]([C])C1([C])[C][C][C][C]([C])[C]1[C][C]=O;183.1382:[C][C]C(C([C])([C])[C][C][C][C]([C])[O])=O;203.1418:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]([C])C12[C])=O;205.1581:[C]1[C]C(C([C])([C])[C]2[C][C][C]([C])[C]C12[C])=O;209.1179:[C]([C][C]=O)[C]1[C][C][C]C2([C])[C]1[C]C(=O)O2;220.1093:[C]1[C]C([C]([C])[C]C1([C])[C]2[C]C(=O)O[C]2[C])=O;235.1309:[C]1[C]C([C][C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O;249.1485:[C]1[C]C([C]([C])[C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O 264.172544628 CNP0430438 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H12-H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JQBCYOREBVVBBP 790.7643141085506 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0430438 0.7784417621401662
0.6988586630838991 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18) 696.0;696.0;1492.0;696.0;1803.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1044.0;1144.0;1856.0;1756.0;1592.0;1492.0;1492.0;1144.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C][C][O])O[C];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]([C])([C])[C]([C])[C][C];121.1006:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.1158:[C]1[C][C]2[C][C][C][C]2[C]1[C];133.101:[C]1[C][C]C([C][C])([C][C])[C]1[C];134.1053:[C]1[C][C]C([C][C])([C][C])[C]1[C];150.0994:[C]1[C][C][C]([C][C])C1([C])[C]O[C];151.1119:[C]1[C][C][C]([C][C])C1([C])[C]O[C];153.053:C([C])(=C([C]O[C])C(=O)[O])[C][C];173.1294:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C])[C]1[C];177.125:[C]1[C][C]C2([C])C([C])=[C][C](C12[C])O[C];203.1418:[C]1[C][C]2[C][C][C]C32C([C])=[C][C](C13[C])O[C];205.1581:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C]([C]13)O[C];209.1179:[C]1[C][C][C]2C([C])=C([C](C12[C])O[C])C(=O)[O];220.1093:[C]1[C][C]([C])[C]2C([C])=C([C](C12[C])O[C])C(=O)[O];235.1309:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])O[C])C(=O)[O];249.1485:[C]1[C][C]2[C][C][C]C32C([C])=C([C](C13[C])O[C])C(=O)[O] 264.172544628 CNP0386001 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H18-H]+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JRFWRMCTZCWPFA 788.730152706929 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0386001 0.8161146265151878
0.6984604095336654 InChI=1S/C16H24O3/c1-9-11(6-7-17)10(2)14(18)12-8-16(3,4)15(19-5)13(9)12/h15,17-18H,6-8H2,1-5H3 696.0;808.0;1156.0;1256.0;696.0;1684.0;1584.0;1772.0;1684.0;696.0;348.0;2120.0;1772.0;1784.0;1684.0;1324.0;1144.0;1244.0;1224.0;1144.0;1572.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])([C])([C])[C];91.0542:[c]1[C]C([C])([C])[C][c]1;93.0708:[C][C]c([c][C])[c][C];95.0827:[C][C]c([c][C])[c][C];105.0696:[c]([C])[c][c][C][C]([C])[C];107.0499:[c]([C])c([C])c([C])[c][O];117.0683:[c]([C])c1[c][C]C([C])([C])[C]1;121.1006:[c]([C])c1[c][C]C([C])([C])[C]1;123.0805:[c]1[C]C([C])([C])[C]([c]1)O[C];149.0952:c1([C])c([C])c([C])c(c([C])[c]1)[O];150.0994:c1([C])c([C])c([C])c(c([C])[c]1)[O];151.1119:[c]([C])c1[c][C]C([C])([C])[C]1O[C];177.125:c1([C])[c]c([C])c(c([C][C]([C])[C])[c]1)[O];183.1382:[C]([C][c]c([C])[c][C]([C]([C])[C])O[C])[O];203.1418:c1([C])[c]c([C])[c]c2[C]C([C])([C])[C](c12)O[C];205.1581:[C][C]c1c([C])[c]c([C][C]([C])[C])c(c1[C])[O];209.1179:[C]([C]c1c([C])c([c]c(c1[C])[O])[C]O[C])[O];220.1093:[C]([C][c][c]c1c([C]C([C])([C])[C]1O[C])[c][O])[O];235.1309:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c([c]1)[O])[O];249.1485:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c(c1[C])[O])[O] 264.172544628 CNP0257147 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;91.0542:[C7H8-H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H12O-H]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H15O]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OCWNKEZMOMOVTR 788.2806847385335 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0257147 0.6976294719459081
0.6929801949160767 InChI=1S/C16H24O3/c1-18-15-12-9-11-14(16(15)19-2)10-7-5-3-4-6-8-13-17/h9,11-13H,3-8,10H2,1-2H3 696.0;1291.0;708.0;808.0;1684.0;1224.0;1772.0;1684.0;1572.0;1291.0;720.0;360.0;1772.0;808.0;1572.0;1572.0;1572.0;1772.0;1672.0;808.0;908.0;1324.0;808.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];79.0206:[c]([c])[c][c]O[C];87.0441:[c]([c]O[C])O[C];91.0542:[C]([C])[C][c][c][c][c];93.0708:[C]([C])[C][c][c][c][c];95.0827:[C]([C][C][C])[C][C][C];105.0696:[C]([C])[C][C][c][c][c][c];107.0499:[c]1[c][c][c]c([c]1)O[C];121.1006:[C][C][C][C][C][c][c][c][c];123.0805:[C]([C])[C]c([c][c])[c]O[C];123.1158:[C]([C][C][C][C][c][c][c])[C];133.101:[C]([C][C][C][C][c][c][c][c])[C];134.1053:[C]([C][C][C][C][c][c][c][c])[C];149.0952:[C]([C])[C]c1[c][c][c][c]c1O[C];150.0994:[C]([C])[C]c1[c][c][c][c]c1O[C];151.1119:[C]([C][C][C][C][c][c])[C][C][C]=O;177.125:[C][C][C][C][C]c1[c][c][c][c]c1O[C];183.1382:[C]([C][C][C][C][c][c]O[C])[C][C][C]=O;203.1418:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];205.1581:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];209.1179:[C]([C][C][C][C][c]c([c][O])O[C])[C][C][C]=O;235.1309:[C]([C][C][C][C]c1[c][c][c]c(c1[O])[O])[C][C][C]=O;249.1485:[C]([C][C][C][C]c1[c][c][c]c(c1O[C])[O])[C][C][C]=O 264.172544628 CNP0189652 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H13-2H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H18O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CQJHXJXMZCEKEG 782.095728122093 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0189652 0.7282409848051307
0.6867801905948409 InChI=1S/C16H24O3/c1-10-5-6-11-13-12(10)15(11,2)7-4-8-16(13,9-19-3)14(17)18/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1492.0;696.0;1392.0;708.0;1144.0;796.0;1856.0;1392.0;1144.0;1392.0;696.0;348.0;1044.0;1244.0;696.0;1392.0;796.0;696.0;696.0;1044.0 2 57.0693:[C]([C])[C][C];67.0532:C([C])(=[C])[C][C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C]([C])[C]1[C][C][C]1[C];93.0708:C([C])(=[C])[C][C][C][C];95.0827:C([C])(=[C])[C][C]([C])[C];105.0696:[C]1[C]=[C][C]2[C][C]1[C]2[C];117.0683:[C]1[C]=[C][C]2[C][C]1C2([C])[C];121.1006:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.1158:[C]([C][C])C1([C])[C]([C])[C][C]1;133.101:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];134.1053:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];173.1294:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3;177.125:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C][C]O[C];203.1418:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C]O[C];205.1581:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C][O];209.1179:[C]1[C][C]C([C]O[C])([C]2[C]C1([C])[C]2)C(=O)[O];220.1093:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[C]([C]O[C])C(=O)[O];235.1309:[C]1[C]=[C][C]2[C]3[C]1[C]2[C][C][C]C3([C]O[C])C(=O)[O];249.1485:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C]C3([C]O[C])C(=O)[O] 264.172544628 CNP0144400 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;105.0696:[C8H9]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;173.1294:[C13H17]+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YRNVWPXTFQGFGI 775.0984186325134 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0144400 0.789382992989369
0.6865805044415109 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3 808.0;1068.0;1044.0;1056.0;1516.0;1492.0;1244.0;1044.0;696.0;348.0;1504.0;1056.0;1244.0;1044.0;1256.0;1156.0;1256.0;1156.0;1056.0;1256.0;1056.0;1056.0 2 57.0693:[C][C][C][C];67.0532:[C]1([C])[C][C]1[C];79.0206:C(=[C])([C][C])[C]=O;93.0708:[C]1([C])C([C])([C])[C]1[C];95.0827:[C]1([C])C([C])([C])[C]1[C];107.0499:C(=[C])([C][C][C][C])[C]=O;121.1006:[C]1[C]C2([C])[C]C2([C])[C][C]1;123.0805:[C]([C][C][O])[C]1[C]([C])[C]1[C];123.1158:[C]([C])[C]1C([C])([C])C1([C])[C];133.101:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1;134.1053:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1;149.0952:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];150.0994:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];151.1119:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];173.1294:[C]([C])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];177.125:[C](=[C])[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];183.1382:[C]([C][C]([C])[O])[C]1[C]([C])C1([C])[C][C][O];203.1418:[C]([C])[C]1C2([C])[C][C](C(=[C])[C]=O)[C][C]C12[C];205.1581:[C]([C][C][O])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];209.1179:[C]([C][C]([C])[O])[C][C]([C])[C][C]OC([C]=[C])=O;235.1309:[C]([C][C][O])[C]1[C]2[C][C]3C(=[C])C(=O)O[C]3[C]C12[C];249.1485:[C]([C][C][O])[C]1C2([C])[C][C]3C(=[C])C(=O)O[C]3[C]C12[C] 264.172544628 CNP0079555 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H19O2]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FDFBRCKWUMZDTG 774.8730533354525 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0079555 0.7736821669173409
0.6726678986614703 InChI=1S/C16H24O3/c1-14-6-10-2-3-11(14)13(18)15(9-17)5-4-12(15)16(19,7-10)8-14/h2-3,10-13,17-19H,4-9H2,1H3 1756.0;1156.0;1144.0;1392.0;1492.0;1492.0;1392.0;1144.0;796.0;348.0;1656.0;1492.0;1756.0;1056.0;1156.0;796.0;696.0;696.0;1756.0;1492.0;1392.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1[C][C][C]1[C];87.0441:[C]([C])([C][C][O])[O];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C](=[C])[C]C([C])([C])[C];121.1006:[C]([C])([C]C([C])([C])[C][C])[C];123.0805:[C](=[C])[C]([C][O])C([C])([C])[C];123.1158:[C]([C])([C]C([C])([C])[C][C])[C];133.101:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;134.1053:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;149.0952:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;150.0994:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;151.1119:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;173.1294:[C]1[C][C](C1([C][O])[C][O])C([C])([C])[O];177.125:[C]=[C][C]1[C][C]([C])[C]C([C]1)([C][C][C])[O];183.1382:[C]1[C][C]([C]1[C][O])C([C])([C][C]([C])[C])[O];203.1418:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C]3[C][C][C]3)[O])[C]1;209.1179:[C](=[C])[C][C](C1([C][C][C]1C([C])([C])[O])[C][O])[O];220.1093:[C]1=[C][C]2[C][C]3[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O];235.1309:[C]1=[C][C]2[C]C3([C])[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O];249.1485:[C]1=[C][C]2[C][C]3[C]C([C]2)([C]4[C][C]C4([C][O])[C]([C]13)[O])[O] 264.172544628 CNP0090786 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H17O+H]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA LUGIWQTXOOLMJW 759.1713209808443 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0090786 0.7643610769567611
0.672438645823309 InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3 696.0;1592.0;1056.0;796.0;1256.0;2151.0;696.0;1144.0;696.0;348.0;1056.0;1156.0;1244.0;1056.0;1256.0;1156.0;1715.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:c1([C])[c]o[c][c]1;87.0441:[c]([C][C]([C])[O])o;107.0499:c1([C])[c]oc([C])c1[C];121.1006:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0805:[C]1[C][C]C([C])([C]([C])[C]1)[O];123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];150.0994:[C]1[C][C]C([C])(C([C])([C]1[C])[C])[O];151.1119:[C]1[C][C]C([C])(C([C])([C]1[C])[C])[O];177.125:[C]1[C][C]C2([C][c][c][C]C2([C])[C]1[C])[O];183.1382:[C]1[C][C]C([C])(C([C])([C]1[C])[C]O[C])[O];203.1418:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];205.1581:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];209.1179:c1([C])[c]oc2[C]C([C])([C]([C])[C](c12)O[C])[O];220.1093:[C][C][C]C1([C]c2c([c][c]o2)[C]([C]1[C])O[C])[O];235.1309:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1)O[C])[O];249.1485:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1[C])O[C])[O] 264.172544628 CNP0278199 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H20O2-H]+;203.1418:[C14H18O]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SIYTYNVDUNLHNR 758.9125867966625 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 18 43 891 891_CNP0278199 0.6862128017368981
0.6700849536208627 InChI=1S/C16H24O3/c1-10-11(17)6-16(19-5)9-15(18)8-13(2,3)7-12(15)14(10,16)4/h12,18H,1,6-9H2,2-5H3 696.0;1156.0;1392.0;1056.0;1392.0;696.0;1156.0;1056.0;696.0;348.0;1056.0;1492.0;1256.0;1392.0;1492.0;1392.0;1392.0;1492.0;1156.0;1144.0 2 57.0693:[C]([C])([C])[C];67.0532:[C](=[C])[C]([C])[C];87.0441:[C]([C][C]O[C])[O];93.0708:[C]1[C]C([C])([C])[C][C]1;95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:C1(=[C])C([C][C][C]1[C])=O;121.1006:[C](=[C])[C]([C])[C][C][C]([C])[C];123.0805:C1(=[C])C([C][C]([C])[C]1[C])=O;123.1158:[C](=[C])[C]([C])[C][C][C]([C])[C];149.0952:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];150.0994:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];151.1119:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];153.053:[C](=[C])C([C][C]([C][C][O])O[C])=O;177.125:[C]12[C]C([C])([C])[C]C2([C][C]([C])[C]1[C])[O];183.1382:[C]12[C][C]([C])[C]C2([C][C]([C]1[C])O[C])[O];203.1418:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];205.1581:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];209.1179:C1(=[C])C([C]C2([C]C([C])([C]C12[C])[O])O[C])=O;235.1309:C1(=[C])C([C]C2([C]C3([C][C][C][C]3C12[C])[O])O[C])=O;249.1485:C1(=[C])C([C]C2([C]C3([C][C]([C])[C][C]3C12[C])[O])O[C])=O 264.172544628 CNP0413344 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H14]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LKHRICKNQALAJX 756.2562156184493 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0413344 0.7608863470701567
0.6560049897350584 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3 348.0;1772.0;1584.0;2067.0;696.0;448.0;448.0;348.0;448.0;348.0;920.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[c][c][c][c][c];79.0206:[c][c]c([c])[C]=O;87.0441:[C]([C])[C]O[C]=O;107.0499:[c]1[c]c([c][c][c]1)[C]=O;153.053:[c]1[c]c([c][c]c1[O])C(=O)O[C];183.1382:[C]([C])[C][C][C][C][C][C][C]OC([c])=O;205.1581:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c][c];209.1179:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;220.1093:[C]([C])[C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;235.1309:[C]([C])[C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;249.1485:[C]([C])[C][C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 264.172544628 CNP0388641 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H4+2H]+H+;79.0206:[C5H3O]+;87.0441:[C4H6O2]+H+;107.0499:[C7H4O+2H]+H+;153.053:[C8H7O3+H]+H+;183.1382:[C11H19O2]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA MBNSKHJDYXPONL 740.3656033210308 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;107.0499_179.0;153.053_299.7;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 12 43 891 891_CNP0388641 0.6870200123354012
0.6506425183448868 InChI=1S/C16H24O3/c1-14-6-4-5-9-7-10(14)13-11(17)8-12(19-3)16(13,18)15(9,14)2/h8-10,12-13,17-18H,4-7H2,1-3H3 1144.0;1492.0;1056.0;1156.0;696.0;1144.0;1144.0;1492.0;696.0;348.0;1044.0;1144.0;1492.0;1392.0;1392.0;796.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]([C])[C];87.0441:[C](=[C][C]O[C])[O];95.0827:[C][C][C][C]([C])[C][C];121.1006:[C]1[C][C][C]2[C][C][C]1[C]2[C];123.1158:[C]1[C][C][C]2[C][C][C]1[C]2[C];149.0952:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];150.0994:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];151.1119:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];177.125:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]3)[O];183.1382:[C]1[C][C][C]([C])C([C])([C]1)[C]([C]O[C])[O];203.1418:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;205.1581:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;209.1179:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];220.1093:[C]1([C])[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];235.1309:[C]1[C][C][C]2[C]3[C][C]1[C]2C4([C]([C]=C([C]34)[O])O[C])[O];249.1485:[C]1[C][C][C]2[C]3[C][C]1C2([C])C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0095604 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H12-H]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HLBDFWVKKWDTCV 734.3135314188345 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0095604 0.7355681962282301
0.649187691986449 InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3 448.0;796.0;1684.0;1584.0;1584.0;348.0;696.0;348.0;808.0;908.0;1772.0;708.0;1772.0;1672.0;1772.0;1684.0;1672.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C][C])=[C][C];79.0206:[c]([c][c][c])[c][O];107.0499:[c]1[c][c][c]c([C])c1[O];121.1006:[C]([C][C][C]([C])[C])=C([C])[C];123.0805:[C]([C])C([C])([C][C][c][c])[O];123.1158:[C]([C][C][C]([C])[C])=C([C])[C];150.0994:[C]([C][C]C([C])([C][C][c])[O])=[C][C];151.1119:[C]([C][C]C([C])([C][C][c])[O])=[C][C];153.053:[C]([C]c([c][c][O])[c][O])[C]([C])[O];177.125:[C]([C][C]C([C])([C][C][c][c])[O])=C([C])[C];183.1382:[C]([C][C]C([C])([C][C][c][c][O])[O])=[C][C];203.1418:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];205.1581:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];209.1179:[c]1[c]c([c]c([C][C]C([C])([C][C])[O])c1[O])[O];235.1309:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C];249.1485:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C][C] 264.172544628 CNP0216890 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H3O]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H15-2H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YCQASRKFQYMOAM 732.6716180013357 57.0693_749.2;67.0532_220.6;79.0206_183.1;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0216890 0.7111085971501627
0.6443387787959873 InChI=1S/C16H24O3/c1-10-6-7-14(3)11(2)12-8-13(17)19-16(12,18-5)9-15(10,14)4/h8,10-11H,6-7,9H2,1-5H3 696.0;1168.0;1592.0;1056.0;696.0;1244.0;1144.0;1044.0;696.0;348.0;1504.0;1244.0;1404.0;796.0;796.0;1532.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]1[C][C][C]([C])[C]1[C];107.0499:[C]([C])([C]=[C][C]=O)[C][C];121.1006:[C]1[C][C][C]([C])C1([C])[C][C];123.0805:[C]([C])([C]=[C][C]=O)[C]([C])[C];123.1158:[C]1[C][C]([C])C([C])([C])[C]1[C];153.053:[C]([C])C1=[C]C(=O)OC1([C])O[C];173.1294:[C]1[C][C]([C])C2([C])[C][C][C][C]([C])C12[C];183.1382:[C]([C])([C])C([C])([C][C](O[C])[O])[C]([C])[C];203.1418:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C]([C])C12[C])[O];205.1581:[C]1[C][C]C2([C])[C][C](C(=[C])[C]([C])C12[C])O[C];209.1179:[C]1([C])C2=[C]C(=O)OC2([C][C]([C])[C]1[C])O[C];220.1093:[C]1([C])C2=[C]C(=O)OC2([C]C([C])([C])[C]1[C])O[C];235.1309:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]C12[C])O[C];249.1485:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]([C])C12[C])O[C] 264.172544628 CNP0209163 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H16-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZIIKFTNTIVKDCE 727.1991466087669 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;153.053_299.7;173.1294_179.0;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0209163 0.7536049539063766
0.6422178402799829 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h2,11-14,17H,1,3-10H2 448.0;1160.0;1532.0;1332.0;1068.0;1156.0;348.0;1160.0;1772.0;712.0;1256.0;1056.0;1160.0;1256.0;1156.0;1056.0;348.0;1256.0;1056.0 2 57.0693:[C](=[C])[C][C];67.0532:[C]([C])[C][C][C];79.0206:[C](=[C][C]=[C])[C]=O;87.0441:[C]([C])([C]=[C][O])[O];95.0827:[C]([C])[C][C][C][C][C];107.0499:[C]([C])[C]([C]=[C][C]=[C])[O];123.0805:[C]([C])[C][C]([C]=[C][C]=[C])[O];123.1158:[C]([C])[C][C][C][C][C][C][C];149.0952:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];150.0994:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];151.1119:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];153.053:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O];177.125:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C])[O];183.1382:[C]([C])[C][C][C][C][C][C][C]([C]=[C][O])[O];203.1418:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];205.1581:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];209.1179:[C]([C])[C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O];235.1309:[C]([C])[C][C][C][C][C][C][C][C]([C]=[C]OC([C])=O)[O];249.1485:[C]([C])[C][C][C][C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O] 264.172544628 CNP0116809 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H3O]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H9O-2H]+;123.0805:[C8H11O]+;123.1158:[C9H17-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H19O-2H]+;183.1382:[C11H19O2]+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;235.1309:[C14H21O3-2H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA ZILUHCQIRKRPBY 724.8054606634166 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0116809 0.7277749513611981
0.6303629177628758 InChI=1S/C16H24O3/c1-14-6-4-5-9-8-15(14,2)16(18)11(19-3)7-10(17)13(16)12(9)14/h7,9,11-13,17-18H,4-6,8H2,1-3H3 1492.0;1492.0;1056.0;1156.0;696.0;1144.0;1392.0;1144.0;696.0;348.0;1044.0;1144.0;1492.0;1392.0;1392.0;1492.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]([C])[C];87.0441:[C](=[C][C]O[C])[O];95.0827:[C]([C])[C]([C])[C][C][C];121.1006:[C]1[C][C][C]2[C][C]1[C][C]2[C];123.1158:[C]1[C][C][C]2[C][C]1[C][C]2[C];149.0952:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];150.0994:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];151.1119:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];153.053:C1(=[C][C]([C]([C]1[C][C])[O])O[C])[O];177.125:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]3)[O];203.1418:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;205.1581:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;209.1179:[C]1[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];220.1093:[C]1([C])[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];235.1309:[C]1[C][C][C]2[C]3[C]1[C][C]2C4([C]([C]=C([C]34)[O])O[C])[O];249.1485:[C]1[C][C][C]2[C]3[C]1[C]C2([C])C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0100824 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ORWWLYZBBATSFI 711.4260245325318 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0100824 0.7266817093987822
0.6162117718900826 InChI=1S/C16H24O3/c1-9(17)12-13(18)10(15(2,3)4)8-11(14(12)19)16(5,6)7/h8,18-19H,1-7H3 348.0;708.0;1572.0;808.0;448.0;1784.0;1584.0;1572.0;696.0;348.0;1572.0;1772.0;1584.0;1684.0;1784.0;896.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:[c][c][c]C([C])([C])[C];123.0805:c([c])(c([c])[O])C([C])([C])[C];134.1053:[c]([c][c]C([C])([C])[C])[C]([C])[C];149.0952:C([C])([c][c]c([c])C([C])([C])[C])=O;150.0994:C([C])([c][c]c([c])C([C])([C])[C])=O;151.1119:C([C])([c][c]c([c])C([C])([C])[C])=O;153.053:C([C])(c1c([c][c][c]c1[O])[O])=O;203.1418:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];205.1581:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];209.1179:C([C])(c1c([c][c]c(c1[O])C([C])([C])[C])[O])=O;235.1309:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])[C]([C])[C];249.1485:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])C([C])([C])[C] 264.172544628 CNP0030036 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;123.0805:[C8H11O]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YQCPHIAZSZWIDY 695.4550764212593 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;123.0805_237.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 16 43 891 891_CNP0030036 0.661387656061385
0.5431788343790516 InChI=1S/C16H24O3/c1-12(5-4-10-16(2,3)19)6-7-13-11-14(17)8-9-15(13)18/h6,8-9,11,17-19H,4-5,7,10H2,1-3H3 808.0;796.0;1684.0;1584.0;1584.0;1772.0;1572.0;796.0;696.0;348.0;1772.0;808.0;908.0;1572.0;708.0;1572.0;1572.0;1572.0;1572.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]=C([C])[C];79.0206:[c]([c][c][c])[c][O];91.0542:[C]([C]=C([C])[C])[c][c];93.0708:[C]([C]=C([C])[C])[c][c];95.0827:[C]([C][C])C([C])=[C][C];105.0696:[C]([C])C([C])=[C][C][c][c];107.0499:[c]1[c][c][c]c([C])c1[O];121.1006:[C]([C][C][C]([C])[C])C([C])=[C];123.0805:[C]([C]=C([C])[C])[c]c([c])[O];123.1158:[C]([C][C][C]([C])[C])C([C])=[C];149.0952:[C]([C]=C([C])[C])c([c])c([c][c])[O];150.0994:[C]([C])C([C])=[C][C][c]c([c][c])[O];151.1119:[C]([C][C])C([C])=[C][C][c]c([c])[O];177.125:[C]([C][C])C([C])=[C][C]c([c])c([c][c])[O];183.1382:[C]([C][C]C([C])([C])[O])[C]=[C][C][c][c][O];203.1418:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];205.1581:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];235.1309:[C]([C][C][C]([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O];249.1485:[C]([C][C]C([C])([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O] 264.172544628 CNP0115638 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H3O]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;149.0952:[C10H12O]+H+;150.0994:[C10H13O]+H+;151.1119:[C10H14O]+H+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YOBDDARJMFADCA 613.0302844017665 57.0693_749.2;67.0532_220.6;79.0206_183.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0115638 0.6450369462288296
0.5117758553439837 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 2020.0;696.0;1629.0;2284.0;2020.0;2284.0;1101.0;796.0;305.0;696.0;1144.0;2020.0;1920.0;796.0 2 67.0532:[C][C][c][c][c];91.0542:[c]1[c][c]c([C])[c][c]1;93.0708:[c]([c])[c]c([c])[C][C];95.0827:[C]([C][C][N+][C])=[C][c];105.0696:[c]1[c][c]c([C][C])[c][c]1;117.0683:[c]1[c][c]c([C])c([c]1)[C]=[C];123.1158:[C]([C][C][N+][C])=[C]c([c])[c];134.1053:[c]([c])c([c])[C]=[C][C][C][N+][C];173.1294:[c]1[c][c]c([C])c([c]1)[C]=[C][C][C][N+][C];209.1179:[c]1[c][c]c2[C][C]c([c])[c]C(=[C][C][C][N+])c2[c]1;215.1651:[c]1[c][c]c([C][C][c][c])c([c]1)[C]=[C][C][C][N+][C];220.1093:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+])c2[c][c][c][c][c]2;235.1309:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+][C])c2[c][c][c][c][c]2;249.1485:[c]1[c][c]c2[C][C]c3[c][c][c][c]c3C(=[C][C][C][N+])c2[c]1 264.17467612409 CNP0027265 C19H22N+ 67.0532:[C5H5+H]+H+;91.0542:[C7H6]+H+;93.0708:[C7H7+H]+H+;95.0827:[C6H10N-H]+;105.0696:[C8H8]+H+;117.0683:[C9H7+H]+H+;123.1158:[C8H11N+H]+H+;134.1053:[C9H12N]+;173.1294:[C12H16N-H]+;209.1179:[C15H16N-H]+;215.1651:[C15H19N+H]+H+;220.1093:[C16H15N-H]+;235.1309:[C17H18N-H]+;249.1485:[C18H19N]+ UHFFFAOYSA PHVGLTMQBUFIQQ 577.5889601996968 67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;123.1158_212.3;134.1053_166.5;173.1294_179.0;209.1179_999.0;215.1651_407.9;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0027265 0.6088090571905583
1.0 InChI=1S/C28H32N4O6/c33-19-10-8-18(9-11-19)14-22-28(38)32-16-20(34)15-24(32)26(36)30-21(13-17-5-2-1-3-6-17)27(37)31-12-4-7-23(31)25(35)29-22/h1-3,5-6,8-11,20-24,33-34H,4,7,12-16H2,(H,29,35)(H,30,36) 653.0;753.0;348.0;753.0;696.0;1061.0;710.0;696.0;958.0;958.0;1158.0;1058.0;1496.0;961.0;1013.0;653.0;753.0;610.0;710.0;1553.0 2 86.0606:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1([C][C]N([C]1)[C]=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][N];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];169.0619:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];170.069:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];170.0975:[C]1[C][C]N([C]1C(=[N])[O])C([C][C])=O;171.0739:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];187.1233:[c]1[c][c][c]c([c]1)[C][C][C]N2[C][C][C][C]2;215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[N];216.1013:[c]1[c]c([c][c][c]1)[C][C]C(N2[C][C]([C][C]2)[O])=O;233.1289:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.1331:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];261.1244:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]2[C][C]([C][N]2)[O])[O];262.1274:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]2[C][C]([C][N]2)[O])[O];263.1295:[c]1[c]c([c][c]c1[O])[C][C][C]N2[C][C]([C][C]2C(=[N])[O])[O] 520.232184744 CNP0351328 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H7NO2]+H+;120.0812:[C8H8N+H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C13H15N+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C13H13NO2]+H+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H16N2O3+2H]+H+ UHFFFAOYSA ZGIGRYSYJMUJMP 107.74235977065568 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0351328 1.0
0.9563358150300656 InChI=1S/C28H32N4O6/c1-29-26(34)21-12-19-13-23(37-2)24(38-3)14-20(19)16-31(21)25(33)9-6-10-30-27(35)22-11-17-7-4-5-8-18(17)15-32(22)28(30)36/h4-5,7-8,13-14,21-22H,6,9-12,15-16H2,1-3H3,(H,29,34) 653.0;753.0;653.0;753.0;1015.0;1549.0;2077.0;1113.0;1506.0;1058.0;1158.0;958.0;1353.0;958.0;348.0;765.0;865.0;653.0;908.0;1191.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c]c([C])c([c]1)[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]1[c][c][c]c([c]1)[C][N][C];121.0841:[c]([c])c1[C][N][C][C]c1[c];131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c][c]c([c]1)[C][N][C][C]=O;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C]([C][C])C([N][C]([C])C(=N[C])[O])=O;171.0739:[c]1[c][c]c2[C][C]([C])N([C]c2[c]1)[C]=O;215.1192:[c]1[c][c]c2[C][C](C([N][C][C][C])=O)[N][C]c2[c]1;216.1013:[c]1[c][c]c2[C][C]3C(N([C])C(N3[C]c2[c]1)=O)=O;233.1289:c12[C][C]([C]=N[C])[N][C]c2[c]c(c([c]1)O[C])O[C];234.1331:c12[C][C]([C]=N[C])[N][C]c2[c]c(c([c]1)O[C])O[C];261.1244:[C]([C][C])C(N1[C]c2[c]c(c([c]c2[C][C]1)O[C])O[C])=O;262.1274:c12[C][C](C(=N[C])[O])N([C]c2[c]c([c][c]1)O[C])C([C])=O;263.1295:c12[C][C](C(=N[C])[O])N([C]c2[c]c(c([c]1)O[C])O[C])[C] 520.2321847439999 CNP0414451 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H6]+H+;103.0556:[C8H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H7N+2H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H7NO+2H]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C11H9NO]+;215.1192:[C13H15N2O]+;216.1013:[C12H11N2O2]+H+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H15N2O2+2H]+H+;261.1244:[C15H19NO3]+;262.1274:[C14H15N2O3+2H]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA BINJHNYJAXIMLU 103.03787744453255 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0414451 0.7407144043532367
0.8957469001264063 InChI=1S/C28H32N4O6/c1-29-26(34)21-11-17-7-4-5-8-18(17)15-31(21)25(33)9-6-10-30-27(35)22-12-19-13-23(37-2)24(38-3)14-20(19)16-32(22)28(30)36/h4-5,7-8,13-14,21-22H,6,9-12,15-16H2,1-3H3,(H,29,34) 653.0;753.0;653.0;753.0;1015.0;1058.0;1158.0;1113.0;1058.0;1058.0;1158.0;958.0;896.0;808.0;448.0;448.0;1201.0;958.0;958.0;1058.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c]c([C])c([c]1)[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]1[c][c]c([C])c([c]1)[C][N];121.0841:[c]1[c][c]c([C])c([c]1)[C][N];131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c]c([C][C]C(=[N])[O])[c][c]1;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C]([C][C])C([N][C]([C])C(=N[C])[O])=O;171.0739:[c]1[c][c]c2[C][C]N([C]c2[c]1)C([C])=O;215.1192:[c]1[c][c]c2[C][C]([C]=N[C])N([C]c2[c]1)C([C])=O;216.1013:[c]1[c][c]c2[C][C](C(=N[C])[O])N([C]c2[c]1)[C]=O;233.1289:[c]1[c][c]c2[C][C](C(=N[C])[O])N([C]c2[c]1)C([C])=O;234.1331:[c]1[c][c]c([C][C](C(=N[C])[O])[N]C([C][C])=O)[c][c]1;261.1244:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;262.1274:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;263.1295:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O 520.2321847439999 CNP0150656 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H6]+H+;103.0556:[C8H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C11H11NO-2H]+;215.1192:[C13H13N2O+H]+H+;216.1013:[C12H13N2O2-H]+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H15N2O2+2H]+H+;261.1244:[C14H17N2O3]+;262.1274:[C14H17N2O3]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA HFNONDKRJXORON 96.50988477686886 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0150656 0.7150763411227078
0.8839182174150709 InChI=1S/C28H32N4O6/c33-19-9-5-17(6-10-19)15-21-27(37)31-13-1-3-23(31)25(35)29-22(16-18-7-11-20(34)12-8-18)28(38)32-14-2-4-24(32)26(36)30-21/h5-12,21-24,33-34H,1-4,13-16H2,(H,29,35)(H,30,36) 1406.0;1506.0;808.0;1013.0;1757.0;1070.0;1256.0;1158.0;1113.0;753.0;653.0;753.0;610.0;710.0;1144.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:C([C][N][C])(=[N])[O];91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];114.0556:[C]([C])([C][O])N([C])[C]=O;131.05:[c]1[c]c([c][c][c]1)[C][C][C]=O;148.0756:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];170.0975:[C]1[C][C]N([C]1C(=[N])[O])C([C][C])=O;215.1192:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1013:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1289:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1331:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];261.1244:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]c2[c][c]c([c][c]2)[O])=O;262.1274:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]c2[c][c]c([c][c]2)[O])=O;263.1295:[C]1[C][C]N([C]1)C([C]([C])N=C([C]2[C][C][C]N2[C]=O)[O])=O 520.2321847439999 CNP0427415 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H6]+H+;114.0556:[C5H6NO2+H]+H+;131.05:[C9H5O+H]+H+;148.0756:[C9H7NO+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;215.1192:[C13H13N2O+H]+H+;216.1013:[C13H15NO2-H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C13H18N3O3-H]+ UHFFFAOYSA BEGCEAZAWRPRLF 95.23543458857122 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;148.0756_4.5;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 15 22 384 384_CNP0427415 0.9600798153161847
0.8708884737862657 InChI=1S/C28H32N4O6/c1-37-23-11-18-10-22-27(35)30(28(36)32(22)16-19(18)12-24(23)38-2)8-4-7-25(33)29-13-17-9-20(15-29)21-5-3-6-26(34)31(21)14-17/h3,5-6,11-12,17,20,22H,4,7-10,13-16H2,1-2H3 1015.0;1115.0;1406.0;1015.0;1349.0;1322.0;1113.0;696.0;1058.0;1158.0;1244.0;1091.0;448.0;448.0;1001.0;958.0;958.0;1058.0 2 86.0606:[C]([C][C][N])[C]=O;87.0639:[C]([C][C][N])[C]=O;91.0543:[c]([c][c])[c][C]([C])[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C][C][C]N1C([C]([C])N([C])C1=O)=O;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;216.1013:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;233.1289:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C])=O)c12)=O;234.1331:[C]([C][C])C(N1[C][C]2[C][C]([C]1)c([c])n([C]2)c=O)=O;261.1244:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;262.1274:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;263.1295:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O 520.2321847439999 CNP0413185 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;131.05:[C9H8O-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;215.1192:[C13H15N2O]+;216.1013:[C12H13N2O2-H]+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H17N2O2]+H+;261.1244:[C14H17N2O3]+;262.1274:[C14H17N2O3]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA NYHCPFLEPOPXAP 93.83157926279708 86.0606_99.9;87.0639_5.8;91.0543_3.0;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 18 22 384 384_CNP0413185 0.6873259530744177
0.8552353649089331 InChI=1S/C28H32N4O6/c33-19-9-5-17(6-10-19)15-21-25(35)30-22(16-18-7-11-20(34)12-8-18)27(37)32-14-2-4-24(32)28(38)31-13-1-3-23(31)26(36)29-21/h5-12,21-24,33-34H,1-4,13-16H2,(H,29,36)(H,30,35) 1406.0;1466.0;808.0;1013.0;1549.0;1070.0;1170.0;2385.0;1058.0;1113.0;753.0;653.0;753.0;696.0;796.0;1018.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])(C(=[N])[O])[N];91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];114.0556:[C]([C])([C]=O)N([C])[C]=O;131.05:[c]1[c]c([c][c][c]1)[C][C][C]=O;148.0756:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];169.0619:[c]([c][c][C][C]([C][O])N=[C][O])[c][O];170.0975:[C]1[C][C][N][C]1C(=N[C]C(=[N])[O])[O];215.1192:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1013:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1289:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1331:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];261.1244:[C]1[C][C]N([C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O])[C]=O;262.1274:[C]1[C][C]N([C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O])[C]=O;263.1295:[C]1[C][C][N][C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])[C][O])[O] 520.2321847439999 CNP0434089 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H6]+H+;114.0556:[C5H5NO2+2H]+H+;131.05:[C9H5O+H]+H+;148.0756:[C9H7NO+2H]+H+;169.0619:[C8H8NO3+2H]+H+;170.0975:[C7H10N3O2+H]+H+;215.1192:[C13H13N2O+H]+H+;216.1013:[C13H15NO2-H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA SNHWSCVSFOLGJZ 92.14507637460628 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0434089 0.8204756630016095
0.8291757973957559 InChI=1S/C28H32N4O6/c1-16(25(33)29-12-10-17-6-9-22(37-4)23(14-17)38-5)32-26(34)28(2)24-19(11-13-31(28)27(32)35)20-15-18(36-3)7-8-21(20)30-24/h6-9,14-16,30H,10-13H2,1-5H3,(H,29,33) 653.0;753.0;1506.0;2077.0;865.0;1073.0;1001.0;1001.0;1244.0;1101.0;653.0;865.0;970.0;1070.0;970.0;1070.0;1170.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];114.0556:[C]([C])([C]=O)N([C])[C]=O;120.0812:[C][C]c1c([c])c([c])n[c]1;131.05:[c]1[c]c([C][C])[c]c([c]1)O[C];148.0756:[c]1[c]c([C][C][N])[c]c([c]1)O[C];169.0619:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];170.069:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];170.0975:[C]([C])N1C(N([C][C])C([C]1[C])=O)=O;171.0739:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];215.1192:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1013:[c]1[c]c([C][C]N=[C][C][C])[c]c(c1O[C])O[C];233.1289:[c]1[c]c([C][C]N=[C][C]([C])[N])[c]c(c1O[C])O[C];234.1331:[c]1[c]c([C][C]N=[C][C]([C])[N])[c]c(c1O[C])O[C];261.1244:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C];262.1274:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C];263.1295:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C] 520.232184744 CNP0349598 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;114.0556:[C5H5NO2+2H]+H+;120.0812:[C8H7N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C7H9N2O3+H]+H+;215.1192:[C13H14N2O]+H+;216.1013:[C13H16NO2-2H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H16N2O3+2H]+H+ UHFFFAOYSA AQALIPJQSSFUAL 89.33735707613383 86.0606_99.9;87.0639_5.8;114.0556_26.0;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 17 22 384 384_CNP0349598 0.6834593730589039
0.8262814954512311 InChI=1S/C27H36O10/c1-34-25-18-12-15(21(30)26(25)35-2)5-3-4-6-16(9-7-14-8-10-19(29)17(18)11-14)36-27-24(33)23(32)22(31)20(13-28)37-27/h8,10-12,16,20,22-24,27-33H,3-7,9,13H2,1-2H3 1256.0;1056.0;1256.0;820.0;2120.0;2020.0;1592.0;1920.0;1256.0;1492.0;1044.0;1244.0;1156.0;796.0;696.0;1256.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:[C][C]c1[c][c][c][c][c]1;131.05:[C]([C]c1[c][c]c([c][c]1)[O])[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];169.0619:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.069:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.0975:[C]([C])[C][C]([C][C])O[C]O[C][C][O];171.0739:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];187.1233:[C]([C][C])[C][C][C][C]c1[c][c]c([c][c]1)[O];215.1192:[C]([C][C])[C][C]([C][C])O[C]([C][O])O[C][C][O];216.1013:[C]([C])[C]([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];233.1289:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];234.1331:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C][C];261.1244:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];262.1274:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];263.1295:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C]([C][C])[O] 520.2308473519998 CNP0309371 C27H36O10 91.0543:[C7H4+2H]+H+;103.0556:[C8H6]+H+;131.05:[C9H9O-2H]+;148.0756:[C6H10O4+H]+H+;169.0619:[C12H11O-2H]+;170.069:[C12H11O-H]+;170.0975:[C9H16O3-2H]+;171.0739:[C12H11O]+;187.1233:[C13H17O-2H]+;215.1192:[C11H20O4-H]+;216.1013:[C10H16O5]+;233.1289:[C11H18O5+2H]+H+;234.1331:[C14H19O3-H]+;261.1244:[C12H22O6-H]+;262.1274:[C12H22O6]+;263.1295:[C15H21O4-2H]+ UHFFFAOYSA SOSYVRWCRJIWQG 89.02551815474193 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0309371 0.65668729744442
0.8253412057481403 InChI=1S/C28H33N5O3S/c1-32-25(15-24(31-32)22-9-4-5-10-26(22)35-2)23-17-33-12-11-18(23)14-21(33)16-29-28(37)30-20-8-6-7-19(13-20)27(34)36-3/h4-10,13,15,18,21,23H,11-12,14,16-17H2,1-3H3,(H2,29,30,37)/p+1 1058.0;1729.0;1673.0;853.0;1325.0;1121.0;1158.0;1058.0;1001.0;958.0;1101.0;653.0;1125.0;853.0;753.0;653.0 2 103.0556:[C]([C])[C][N+]=[C][S];114.0556:[c]([c][c][N])C(=O)O[C];120.0812:[C]1[C][C]2[C][C]N1[C][C]2[c];121.0841:[C]1[C][C]2[C][C]([C])N1[C][C]2;131.05:[c]1[c][c]c(-[c][c])c([c]1)O[C];148.0756:[c]1[c][c]c(-c([c])[n])c([c]1)O[C];169.0619:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;170.069:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;170.0975:[C]1[C][C][C][C]([C][N+]=[C][S])N1[C];171.0739:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;187.1233:[C]1[C][C][C][C]([C][N+]=C([N])[S])N1[C];215.1192:[c]1[c][c]c(-c2[c]c([C][C])n([C])n2)c([c]1)O[C];216.1013:[c]1[c][c]c([c]c1C(=O)O[C])[N][C]=[N+][C][C][C];261.1244:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C];262.1274:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C];263.1295:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C] 520.2376873680901 CNP0313008 C28H34N5O3S+ 103.0556:[C4H7NS+H]+H+;114.0556:[C5H5NO2+2H]+H+;120.0812:[C8H11N-H]+;121.0841:[C8H13N-2H]+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H13N3S-2H]+;170.069:[C7H13N3S-H]+;170.0975:[C8H14N2S]+;171.0739:[C7H13N3S]+;187.1233:[C8H15N3S+H]+H+;215.1192:[C13H14N2O]+H+;216.1013:[C12H14N2O2-2H]+;261.1244:[C13H19N4S-2H]+;262.1274:[C13H19N4S-H]+;263.1295:[C13H19N4S]+ UHFFFAOYSA VDCVFKSBDNHIPE 88.92420912326288 103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0313008 0.6587490058211882
0.7879115994256182 InChI=1S/C28H32N4O6/c1-19(27(35)32-24(28(36)37)25(33)26(29)34)13-10-8-6-4-3-5-7-9-11-15-22-20(2)38-23(31-22)17-16-21-14-12-18-30-21/h3-18,20,22,24-25,30,33H,1-2H3,(H2,29,34)(H,32,35)(H,36,37) 853.0;1785.0;796.0;653.0;1585.0;1585.0;765.0;917.0;696.0;696.0;696.0;753.0;1013.0;612.0;960.0;1060.0;796.0 2 86.0606:C([C])(=[C])C([N])=O;87.0639:[C]([C])([C]([C])[N])[O];91.0543:[C](=[C])[C]=[C][C]=[C][C];103.0556:[C]([C][N])(C(=[N])[O])[O];120.0812:[C]([C])=[C][C]=[C][C]([C][C])[N];121.0841:[C]([C])=[C][C]=[C][C]([C][C])[N];131.05:[C]([C](C(=O)[O])[N])C(=[N])[O];148.0756:[C]([C])=[C][C]=[C][C]=C([C])C([N])=O;169.0619:C([C])(=[C])C([N][C][C](C(=[N])[O])[O])=O;170.069:C([C])(=[C])C([N][C][C](C(=[N])[O])[O])=O;170.0975:[C]([C]=[C][C]=[C][C]=[C])=[C][C]=[C][C]=[C][C];171.0739:[C]([C]=[C][C]=[C])=[C][C]=[C][C]=C([C])[C]=O;187.1233:[C]([C]=[C][C]=[C][C]=[C][C][C]([C])[O])=[C][C]=[C];215.1192:[C]([C])=[C][C]1[C]([C])OC([C]=[C]c2[c][c][c]n2)=N1;261.1244:[C]([C]=[C][C])=[C][C]=[C][C]=C([C])C([N][C][C](C(=[N])[O])[O])=O;262.1274:[C]([C]=[C][C])=[C][C]=[C][C]=C([C])C([N][C][C](C(=[N])[O])[O])=O;263.1295:[C]([C]=[C][C]=[C][C]=[C][C]1[C]OC([C]=[C]c2[c][c][c]n2)=N1)=[C] 520.232184744 CNP0292926 C28H32N4O6 86.0606:[C4H5NO+2H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H8-H]+;103.0556:[C3H6N2O2]+H+;120.0812:[C8H10N]+;121.0841:[C8H10N]+H+;131.05:[C4H5N2O3+H]+H+;148.0756:[C9H10NO]+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C13H14]+;171.0739:[C12H12O-H]+;187.1233:[C13H15O]+;215.1192:[C13H14N2O]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C17H16N2O-H]+ UHFFFAOYSA NHTPDLFCJGXZFX 84.8914550127877 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 17 22 384 384_CNP0292926 0.6441696102912418
0.743514355458862 InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3 696.0;796.0;1244.0;1144.0;1056.0;1044.0;1256.0;1256.0;1044.0 2 169.0619:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];170.069:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];170.0975:[C]([C][C]=O)([C]([C])[C]C([C])([C])[O])[O];171.0739:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];187.1233:[C]([C]C(=O)O[C])[C]([C])[C]C([C])([C])[O];215.1192:[C]([C]C(=O)O[C])[C]([C])[C]([C]=O)C([C])([C])[O];216.1013:[C]([C]C(=O)O[C])([C]([C])[C]([C]=O)[C]([C])[O])[O];261.1244:[C]1[C][C][C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;262.1274:[C]1[C][C][C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3 520.230847352 CNP0168710 C27H36O10 169.0619:[C8H11O4-2H]+;170.069:[C8H11O4-H]+;170.0975:[C9H14O3]+;171.0739:[C8H11O4]+;187.1233:[C10H16O3+2H]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H15O5]+H+;261.1244:[C15H16O4]+H+;262.1274:[C15H16O4+H]+H+ UHFFFAOYSA DQSNUOLMAKKASD 80.10799118049589 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8 9 22 384 384_CNP0168710 0.6164991711410726
0.7314817139788582 InChI=1S/C27H36O10/c1-12(2)16-9-17-21(18(31)10-16)26(6)19(35-13(3)28)11-20(36-14(4)29)27(7,25(33)34-8)24(26)23(22(17)32)37-15(5)30/h9-10,12,19-20,22-24,31-32H,11H2,1-8H3 1684.0;2120.0;1256.0;1920.0;1756.0;796.0;1256.0;1156.0;1056.0;1056.0;1044.0;1044.0;1144.0 2 91.0543:[C]([C])([C])c([c])[c][c];103.0556:[C]([C])([C])c([c][c][c])[c];114.0556:[C]([C])([C])c1[c][c][c][c][c]1;169.0619:C([C])(=O)O[C][C](c([c])[c][c][O])[O];170.069:C([C])(=O)O[C]C([C])([C])C(=O)O[C];171.0739:C([C])(=O)O[C]([C])[C]([C])C(=O)O[C];215.1192:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C][C]2[O];216.1013:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C][C]2[O];233.1289:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])[O];234.1331:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])[O];261.1244:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O;262.1274:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O;263.1295:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O 520.230847352 CNP0173180 C27H36O10 91.0543:[C7H8-H]+;103.0556:[C8H9-2H]+;114.0556:[C9H8-2H]+;169.0619:[C8H8O4]+H+;170.069:[C8H11O4-H]+;171.0739:[C8H12O4-H]+;215.1192:[C14H17O2-2H]+;216.1013:[C14H17O2-H]+;233.1289:[C14H17O3]+;234.1331:[C14H17O3]+H+;261.1244:[C15H17O4]+;262.1274:[C15H17O4]+H+;263.1295:[C15H17O4+H]+H+ UHFFFAOYSA CDYGRHOHQUXDMN 78.811565993166 91.0543_3.0;103.0556_5.7;114.0556_26.0;169.0619_10.0;170.069_60.6;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0173180 0.6190244158648276
0.7175968332426178 InChI=1S/C27H36O10/c1-16-23(37-26-22(31)21(30)20(29)19(13-28)36-26)24(33-14-17-9-5-3-6-10-17)25(27(32-2)35-16)34-15-18-11-7-4-8-12-18/h3-12,16,19-31H,13-15H2,1-2H3 820.0;720.0;360.0;1268.0;908.0;808.0;1256.0;1168.0;820.0;1920.0;1920.0;2020.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.0812:[C]([C])O[C]([C][O])O[C];131.05:[c]1[c][c][c]c([c]1)[C]O[C][C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.0975:[c]([c])[c][C]O[C][C](O[C])O[C][C];215.1192:[c]1[c][c][c]c([c]1)[C]O[C][C]O[C]c([c][c])[c];216.1013:[c]1[c][c][c]c([c]1)[C]O[C][C]O[C]c([c][c])[c];233.1289:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O[C]2O[C];234.1331:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O[C]2O[C];261.1244:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]([C]([C])O[C]2O[C])O[C];262.1274:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C][C]([C])O[C]2O[C])O[C];263.1295:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C][C]([C])O[C]2O[C])O[C] 520.230847352 CNP0155679 C27H36O10 91.0543:[C7H7]+;120.0812:[C5H9O3+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;170.0975:[C9H13O3]+H+;215.1192:[C14H14O2]+H+;216.1013:[C14H14O2+H]+H+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA QOCWMSPBFZISRP 77.31557617750934 91.0543_3.0;120.0812_219.8;131.05_11.3;148.0756_4.5;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 12 22 384 384_CNP0155679 0.6061133183222582
0.7106651510572113 InChI=1S/C27H36O10/c1-9-14(4)23(30)34-18-11-17-21(15(18)5)22-27(33,26(8,32)24(31)36-22)19(35-20(29)10-13(2)3)12-25(17,7)37-16(6)28/h9-10,17-19,22,32-33H,11-12H2,1-8H3 1256.0;1156.0;1244.0;1144.0;796.0;1408.0;1392.0;1308.0;1056.0;1308.0;1604.0;1504.0 2 169.0619:[C]([C])=[C][C]1[C](C([C])(C(=O)O1)[O])[O];170.069:C([C])(=O)O[C]([C])[C][C]OC([C])=O;170.0975:C([C])([C])=[C]C(=O)O[C][C][C]([C])[O];171.0739:C([C])(=O)O[C]([C])[C][C]OC([C])=O;215.1192:C([C])([C])=[C]C(=O)O[C]([C])C([C])([C]([C])[O])[O];216.1013:C([C])([C])=[C]C(=O)O[C]C([C][O])([C]([C])[O])[O];233.1289:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])[O];234.1331:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])[O];261.1244:C([C])(=[C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])OC([C])=O;262.1274:C([C])(=[C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])OC([C])=O;263.1295:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])[C]([C])OC([C])=O;299.0687:C([C])(=O)O[C]([C])[C][C](C1([C]OC(C1([C])[O])=O)[O])OC([C])=O 520.230847352 CNP0102463 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H10O4]+;170.0975:[C9H13O3]+H+;171.0739:[C8H10O4]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H14O5+H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H20O4-H]+;299.0687:[C13H16O8-H]+ UHFFFAOYSA OCYRGTPPPSHTFF 76.56874038167342 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 12 22 384 384_CNP0102463 0.6232682962985628
0.7075558832150405 InChI=1S/C27H36O10/c1-14-22(30)26(34-4)23(31)27(35-14)36-19-8-7-16(12-20(19)32-2)24-18(13-29)17-10-15(6-5-9-28)11-21(33-3)25(17)37-24/h7-8,10-12,14,18,22-24,26-31H,5-6,9,13H2,1-4H3 808.0;1168.0;708.0;1684.0;1584.0;2120.0;1584.0;1224.0;1672.0;1772.0;1324.0;1224.0;1224.0 2 120.0812:[C]([C])([C]([C]O[C])[O])[O];131.05:[C]([C][C][O])c1[c][c][c][c][c]1;148.0756:[C]([C])([C]([C]([C][O])O[C])[O])[O];169.0619:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];170.069:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];170.0975:[c]([c])c(c([c])O[C])O[C]O[C][C];171.0739:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];216.1013:[c]([c])[c]O[C]1[C]([C]([C]([C]([C])O1)[O])O[C])[O];233.1289:[C]([C])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];234.1331:[C]([C])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];261.1244:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];262.1274:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];263.1295:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C] 520.230847352 CNP0177167 C27H36O10 120.0812:[C5H10O3+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H12O4]+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H11O3+2H]+H+;171.0739:[C8H10O4]+H+;216.1013:[C10H15O5]+H+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C15H18O4-H]+;262.1274:[C15H18O4]+;263.1295:[C15H18O4]+H+ UHFFFAOYSA HGJHDZJWZDHNTJ 76.23374052719893 120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0177167 0.6065383480139982
0.7037605506526786 InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)29)26(7)21(35-17(4)30)11-9-19(13-28)12-22-27(33,15(2)23(32)37-22)24(25(14,26)6)36-18(5)31/h8-9,11-12,15,20-22,24,28,33H,10,13H2,1-7H3 1256.0;1156.0;1244.0;1144.0;1044.0;796.0;696.0;1492.0;696.0;1592.0;1856.0 2 169.0619:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];170.069:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];170.0975:C([C])(=[C])[C]([C])[C]([C][O])OC([C])=O;171.0739:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];215.1192:C([C])(=O)O[C]([C])[C]([C])[C]([C])[C]OC([C])=O;216.1013:[C]1([C])C(=O)O[C]C1([C]([C][C])OC([C])=O)[O];233.1289:[C]1[C]=C([C])[C]([C])C([C])([C]1[O])[C]([C]=[C])OC([C])=O;234.1331:[C]1[C]=C([C])[C]([C])C([C])([C]1[O])[C]([C]=[C])OC([C])=O;261.1244:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O;262.1274:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O;263.1295:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O 520.230847352 CNP0273159 C27H36O10 169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H12O3+H]+H+;171.0739:[C8H10O4]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H13O5+2H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA CMCVBFMKSGMQKZ 75.82482244081565 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0273159 0.6161419341706705
0.7017094990898953 InChI=1S/C33H32N2O4/c1-4-39-31(37)29-28(30(36)23-15-13-21(14-16-23)19-20(2)3)33(24-10-6-7-11-25(24)34-32(33)38)27-18-17-22-9-5-8-12-26(22)35(27)29/h5-18,20,27-29H,4,19H2,1-3H3,(H,34,38) 696.0;653.0;1670.0;1044.0;1156.0;1056.0;1056.0;1001.0;1013.0;696.0;1113.0;1213.0;1449.0;1349.0;1349.0;1201.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c][c]c([C]=[C])[c][c]1;114.0556:[c]1[c][c]c([C]=[C][C])[c][c]1;131.05:[c]1[c]c([c][c]c1C([C])=O)[C];169.0619:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;170.069:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;171.0739:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;187.1233:[c]1[c]c([c][c]c1C([C][C])=O)[C][C]([C])[C];215.1192:[c]1[c]c([c][c]c1C([C][C][C]=O)=O)[C][C]([C])[C];216.1013:[C]([C])OC([C]N1c2[c][c][c][c]c2[C]=[C][C]1)=O;233.1289:[c]1[c]c([c][c]c1C([C][C]C(=O)[O])=O)[C][C]([C])[C];234.1331:[c]1[c]c([c][c]c1C([C][C]C(=O)[O])=O)[C][C]([C])[C];261.1244:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;262.1274:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;263.1295:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;299.0687:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C]=[C]c4[c][c][c][c]c4[N]3)[C][C]=O)[O] 520.236207504 CNP0371114 C33H32N2O4 91.0543:[C7H6]+H+;103.0556:[C8H6]+H+;114.0556:[C9H7-H]+;131.05:[C9H7O]+;169.0619:[C11H8NO-H]+;170.069:[C11H8NO]+;171.0739:[C11H8NO]+H+;187.1233:[C13H15O]+;215.1192:[C14H15O2]+;216.1013:[C13H13NO2]+H+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C19H18O-H]+;262.1274:[C19H18O]+;263.1295:[C19H18O]+H+;299.0687:[C19H13N2O2-2H]+ UHFFFAOYSA YREZWZUEYOLVSL 75.60383730543009 91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 16 22 384 384_CNP0371114 0.6091063441142146
0.6936980507245651 InChI=1S/C27H36O10/c1-34-20-10-15(5-6-19(20)30)26-18(13-36-21-11-16(12-29)23(31)25(33)24(21)32)17-8-14(4-3-7-28)9-22(35-2)27(17)37-26/h5-6,8-10,16,18,21,23-26,28-33H,3-4,7,11-13H2,1-2H3 1504.0;1404.0;1244.0;1144.0;1044.0;796.0;1168.0;696.0;2132.0;908.0;1156.0 2 120.0812:[C]([C])([C][O])[C]([C][O])[O];131.05:[C]([C][C][O])c1[c][c][c][c][c]1;148.0756:[C]([C])([C][O])[C]([C]([C][O])[O])[O];170.0975:[C]([C][C][O])[c][c]c(c([c])[O])O[C];171.0739:[C]1([C][C]([C]([C]([C]1[O])[O])[O])O[C])[C];216.1013:[C]1([C][C]([C]([C]([C]1[O])[O])[O])O[C][C][C])[C][O];233.1289:[C]([C][C][O])c1[c]c([C][C]O[C][C])[c]c([c]1)O[C];234.1331:[C]([C][C][O])c1[c]c([C][C]O[C][C])[c]c([c]1)O[C];261.1244:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C];262.1274:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C];263.1295:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C] 520.2308473519998 CNP0165949 C27H36O10 120.0812:[C5H10O3+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H12O4]+;170.0975:[C9H11O3+2H]+H+;171.0739:[C8H13O4-2H]+;216.1013:[C10H17O5-H]+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA OPJUAHPLIHAURZ 74.74066495336865 120.0812_219.8;131.05_11.3;148.0756_4.5;170.0975_8.7;171.0739_8.0;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0165949 0.6014266069309613
0.6840759919842239 InChI=1S/C28H32N4O6/c1-4-10-31-26(35)28(25(34)29-27(31)36,13-18-8-9-22(37-2)23(12-18)38-3)17-30-14-19-11-20(16-30)21-6-5-7-24(33)32(21)15-19/h4-9,12,19-20H,1,10-11,13-17H2,2-3H3,(H,29,34,36) 958.0;1406.0;1044.0;1044.0;1349.0;1322.0;696.0;896.0;1091.0;1044.0 2 91.0543:[c]([c][c])[c][C]([C])[C];120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C](=[C])[C]N1C([C]C(=NC1=O)[O])=O;187.1233:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;261.1244:[C](=[C])[C][N]C([C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C])=O;262.1274:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O;263.1295:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O 520.2321847439999 CNP0290988 C28H32N4O6 91.0543:[C7H8-H]+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H6N2O3+2H]+H+;187.1233:[C12H15N2]+;215.1192:[C13H15N2O]+;261.1244:[C15H18NO3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA XIJRDFVGQVIJRO 73.70396163883242 91.0543_3.0;120.0812_219.8;121.0841_30.0;148.0756_4.5;169.0619_10.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0290988 0.6161745375663636
0.6840759919842239 InChI=1S/C28H32N4O6/c1-4-10-31-26(35)28(25(34)29-27(31)36,13-19-8-9-21(37-2)12-23(19)38-3)17-30-14-18-11-20(16-30)22-6-5-7-24(33)32(22)15-18/h4-9,12,18,20H,1,10-11,13-17H2,2-3H3,(H,29,34,36) 1406.0;958.0;1044.0;1044.0;1349.0;1322.0;696.0;896.0;1091.0;1044.0 2 91.0543:[c]([c][c])[c][C]([C])[C];120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C](=[C])[C]N1C([C]C(=NC1=O)[O])=O;187.1233:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;261.1244:[C](=[C])[C][N]C([C]([C]c1[c][c]c([c]c1O[C])O[C])[C])=O;262.1274:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O;263.1295:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O 520.2321847439999 CNP0369546 C28H32N4O6 91.0543:[C7H8-H]+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H6N2O3+2H]+H+;187.1233:[C12H15N2]+;215.1192:[C13H15N2O]+;261.1244:[C15H18NO3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA UGQWHTAYFDHAJJ 73.70396163883242 91.0543_3.0;120.0812_219.8;121.0841_30.0;148.0756_4.5;169.0619_10.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0369546 0.6163377640057415
0.6744486571592655 InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3 1392.0;1392.0;1439.0;1392.0;1392.0;1380.0;1256.0;1156.0;1492.0;1056.0;1592.0;1856.0;1180.0;1056.0;1056.0 2 86.0606:[C]([C])[C][C][C]F;87.0639:[C]([C])[C][C][C]F;91.0543:[C]1=[C][C][C]=[C][C]1[C];103.0556:[C]([C])([C]([C][C])F)[O];114.0556:[C](=[C])[C]([C])[C]([C][O])F;131.05:[C]1=[C]C([C]=C([C][C])[C]1[C])=O;169.0619:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;170.069:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;170.0975:[C](=[C])C1([C])C(=[C])[C]([C][C][C]1F)F;171.0739:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;215.1192:[C](=[C])C1([C])C(=[C])[C]([C][C]C1([C]([C])[O])F)F;216.1013:[C]([C]=C1[C]([C][C]C([C][O])(C1([C])[C])F)F)=O;261.1244:[C]1=[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C](C3(C12[C])F)[O])=O;262.1274:[C]1=[C]C([C]=C2[C]([C][C]3[C][C]([C])[C][C]C3(C12[C])F)F)=O;263.1295:[C]1=[C]C([C]=C2[C]([C][C]3[C][C]([C])[C][C]C3(C12[C])F)F)=O 520.2272598679999 CNP0074315 C28H34F2O7 86.0606:[C5H7F]+;87.0639:[C5H7F]+H+;91.0543:[C7H6]+H+;103.0556:[C5H7FO]+H+;114.0556:[C6H7FO]+;131.05:[C9H9O-2H]+;169.0619:[C8H11O4-2H]+;170.069:[C8H11O4-H]+;170.0975:[C10H10F2+H]+H+;171.0739:[C8H11O4]+;215.1192:[C12H14F2O+2H]+H+;216.1013:[C11H11F2O2+2H]+H+;261.1244:[C16H18FO2]+;262.1274:[C16H16F2O]+;263.1295:[C16H16F2O]+H+ UHFFFAOYSA TZBDXWBBMOEVPI 72.6666898664892 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 15 22 384 384_CNP0074315 0.5980380576279843
0.6722051311391344 InChI=1S/C27H36O10/c28-15-23-24(33)25(34)26(35)27(37-23)36-22(12-6-17-3-9-19(30)10-4-17)14-21(32)13-20(31)11-5-16-1-7-18(29)8-2-16/h1-4,7-10,20,22-31,33-35H,5-6,11-15H2 808.0;708.0;1256.0;808.0;908.0;708.0;808.0;808.0;820.0;1772.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];131.05:[c]1[c]c([c][c][c]1)[C][C][C][O];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.0975:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];233.1289:[c]1[c]c([c][c]c1[O])[C][C][C][C]C([C][C]([C])[O])=O;234.1331:[c]1[c]c([c][c]c1[O])[C][C][C][C]C([C][C]([C])[O])=O;261.1244:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C])[O])=O)O[C];262.1274:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C][C])[O])=O)[O];263.1295:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C][C])[O])=O)[O] 520.230847352 CNP0213515 C27H36O10 91.0543:[C7H5+H]+H+;103.0556:[C8H7]+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;170.0975:[C9H11O3+2H]+H+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA BKIMVVDJCDNJOV 72.4249670788734 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;170.0975_8.7;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0213515 0.5990105537125928
0.6664239434569764 InChI=1S/C27H36O10/c1-9-12(2)22(29)36-21-19(35-24(31)27(8)14(4)37-27)17-13(3)23(30)34-18(17)20-25(6,32)11-10-16(26(20,21)7)33-15(5)28/h9,14,16-21,32H,3,10-11H2,1-2,4-8H3 1056.0;1056.0;1056.0;1044.0;1044.0;1044.0;1144.0;1156.0;1492.0 2 169.0619:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;170.069:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;170.0975:[C]1[C][C]([C]([C])[C]C1([C])[O])O[C]=O;171.0739:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;215.1192:[C]1[C][C](C([C])([C]C1([C])[O])[C][O])OC([C])=O;216.1013:[C]([C][C]OC([C])=O)C([C])([C][C]O[C]=O)[O];261.1244:[C]([C])=C([C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];262.1274:[C]1[C][C]([C]([C])[C]([C]2[C]C(=[C])C(=O)O2)[C]1[C])OC([C])=O;263.1295:[C]1[C][C]([C]([C])[C]([C]2[C]C(=[C])C(=O)O2)[C]1[C])OC([C])=O 520.230847352 CNP0282934 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H13O3]+H+;171.0739:[C8H9O4+H]+H+;215.1192:[C11H17O4+H]+H+;216.1013:[C10H14O5+H]+H+;261.1244:[C15H17O4]+;262.1274:[C15H18O4]+;263.1295:[C15H18O4]+H+ UHFFFAOYSA KTLYEGCHMYMKHO 71.80208827572065 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 9 22 384 384_CNP0282934 0.6045466316343753
0.6648881221997771 InChI=1S/C27H36O10/c1-4-5-6-14-9-16-17(13-35-27-24(32)23(31)22(30)21(12-28)36-27)25(37-26(16)20(10-14)34-3)15-7-8-18(29)19(11-15)33-2/h7-11,17,21-25,27-32H,4-6,12-13H2,1-3H3 808.0;708.0;1256.0;1784.0;1156.0;1056.0;1256.0;820.0;1268.0;1672.0;908.0 2 91.0543:[C]([C])[C][C][c][c][c];131.05:[C]([C])c1[c][c][c]c([c]1)O[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];187.1233:[C]([C])[C][C]c1[c]c([C][C])[c]c([c]1)O[C];215.1192:[C]([C])[C][C]c1[c]c2[C][C]([c])Oc2c([c]1)O[C];216.1013:[C]([C])[C][C]c1[c]c2[C]([C])[C]Oc2c([c]1)O[C];233.1289:[C]([C])[C][C]c1[c]c2[C]([C][O])[C]Oc2c([c]1)O[C];234.1331:[C]([C])[C][C]c1[c]c2[C]([C][O])[C]Oc2c([c]1)O[C];261.1244:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C];262.1274:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C];263.1295:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C] 520.2308473519998 CNP0285177 C27H36O10 91.0543:[C7H9-2H]+;131.05:[C9H9O-2H]+;148.0756:[C6H10O4+H]+H+;187.1233:[C13H17O-2H]+;215.1192:[C14H16O2-H]+;216.1013:[C14H18O2-2H]+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA RIMIOYQWCLTPAK 71.63661526928406 91.0543_3.0;131.05_11.3;148.0756_4.5;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0285177 0.5890210265412531
0.6542988664835973 InChI=1S/C28H32N4O6/c1-2-38-28(35)17-8-10-29(11-9-17)27(34)22-14-18-13-21(32(36)37)6-7-24(18)31-15-19-12-20(26(22)31)16-30-23(19)4-3-5-25(30)33/h3-7,13,17,19-20,22,26H,2,8-12,14-16H2,1H3 1144.0;1244.0;1101.0;1058.0;1201.0;1001.0;696.0;696.0;696.0;1001.0 2 86.0606:[C]([C])N([C])[C]=O;87.0639:[C]([C])N([C])[C]=O;91.0543:[c]1[c][c][c]c([C])[c]1;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C]1[C][C]([C][C]N1[C]=O)C(=O)O[C];170.069:[C]1[C][C]([C][C]N1[C]=O)C(=O)O[C];215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C][C])c12)=O;261.1244:[c]1[c]c([c]c([C][C]C(N2[C][C][C][C][C]2)=O)[c]1)N(=O)=O;262.1274:[c]1[c]c([c]c([C][C]C(N2[C][C][C][C][C]2)=O)[c]1)N(=O)=O;263.1295:[c]1[c][c]c(n2[C][C]3[C][C]([C]N(c4[c][c][c][c][c]4)[C]3)c12)=O 520.2321847439999 CNP0133390 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H5+H]+H+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;215.1192:[C13H15N2O]+;261.1244:[C14H15N2O3+H]+H+;262.1274:[C14H15N2O3+2H]+H+;263.1295:[C17H15N2O]+ UHFFFAOYSA ZRVGFYAEBIZLMQ 70.49570387020795 86.0606_99.9;87.0639_5.8;91.0543_3.0;148.0756_4.5;169.0619_10.0;170.069_60.6;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0133390 0.5899240727204168
0.6515839946089007 InChI=1S/C28H32N4O6/c1-14-11-15(2)24-17(12-14)28(27(36)30-24)23-22(18(31-28)6-8-21(29)33)25(34)32(26(23)35)10-9-16-5-7-19(37-3)20(13-16)38-4/h5,7,11-13,18,22-23,31H,6,8-10H2,1-4H3,(H2,29,33)(H,30,36) 653.0;753.0;1101.0;753.0;1061.0;865.0;696.0;1363.0;1463.0;1857.0;1713.0;1044.0;1570.0;1920.0;2020.0;1877.0;1877.0;1877.0 2 86.0606:[C]([C][C])C(=[N])[O];87.0639:[C]([C][C])C(=[N])[O];91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:c1([C])[c]c([C])[c][c][c]1;120.0812:c1([C])[c]c([C])c([c][c]1)[N];131.05:[c]1[c]c([C][C])[c]c([c]1)O[C];148.0756:c1([C])[c]c([C])c([c][c]1)N=[C][O];169.0619:[C]([C][C][C]([C][C]=O)[C]=O)C(=[N])[O];170.069:[C]([C][C][C]([C][C]=O)[C]=O)C(=[N])[O];170.0975:[C]([C][C]1[C][C][C]([C][O])[N]1)C(=[N])[O];171.0739:c1([C])[c]c([C])c2c([c]1)[C]([C])C(=N2)[O];215.1192:[C][C][C][N][C]1c2[c]c([C])[c]c([C])c2N=C1[O];216.1013:c1([C])[c]c([C])c2c([c]1)C([C][C]=O)(C(=N2)[O])[N];233.1289:[C]([C][C][N][C]1c([c])c(c([C])[c])N=C1[O])C(=[N])[O];234.1331:[C]([C][C][N][C]1c([c])c(c([C])[c])N=C1[O])C(=[N])[O];261.1244:[C]([C][C]1[C][C]([C]=O)C2([c]c([c][C])N=C2[O])[N]1)C(=[N])[O];262.1274:[C]([C][C]([C]1[C]C(N([C][C]c([c])[c])C1=O)=O)[N])C(=[N])[O];263.1295:[C]([C][C]([C]1[C]C(N([C][C]c([c])[c])C1=O)=O)[N])C(=[N])[O] 520.2321847439999 CNP0389296 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H8-H]+;120.0812:[C8H8N+H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H9NO3+H]+H+;170.069:[C8H9NO3+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C11H10NO-H]+;215.1192:[C13H15N2O]+;216.1013:[C12H11N2O2]+H+;233.1289:[C12H14N3O2]+H+;234.1331:[C12H14N3O2+H]+H+;261.1244:[C13H14N3O3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA BNUMKFBPNOFSJR 70.20319716795315 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 18 22 384 384_CNP0389296 0.6019773905628841
0.6352826650901867 InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33) 1256.0;1504.0;1404.0;1404.0;1504.0;1244.0;1144.0;1684.0;1784.0;1584.0;1684.0;1784.0;796.0 2 131.05:[C]([C])[C]c1[c]c([c][c][c]1)[O];169.0619:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];170.069:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];171.0739:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];187.1233:[C]([C])[C][C][C]c1[c]c(c([C][C])[c][c]1)[O];215.1192:[C]([C])[C]c1[c]c(c2[C][C]C([C])([C])Oc2[c]1)[O];216.1013:[C]([C])[C]c1[c]c(c2[C][C]C([C])([C])Oc2[c]1)[O];233.1289:[C]1[C]C(=[C][C]2[C]1C([C])([C])O[c]c2c([c])[O])[C]=O;234.1331:[C]1[C]C(=[C][C]2[C]1C([C])([C])O[c]c2c([c])[O])[C]=O;261.1244:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];262.1274:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];263.1295:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];299.0687:[C]1[C]C(=[C][C][C]1)C(=O)O[C]2[C]([C]([C]([C](C(=O)[O])O2)[O])[O])[O] 520.230847352 CNP0347071 C27H36O10 131.05:[C9H9O-2H]+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;171.0739:[C8H10O4]+H+;187.1233:[C13H16O-H]+;215.1192:[C14H17O2-2H]+;216.1013:[C14H17O2-H]+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C15H16O4]+H+;262.1274:[C15H16O4+H]+H+;263.1295:[C15H16O4+2H]+H+;299.0687:[C13H16O8-H]+ UHFFFAOYSA UWXZAZRSQQLWKH 68.44685345820785 131.05_11.3;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 13 22 384 384_CNP0347071 0.5804221033224756
0.6319900304901818 InChI=1S/C28H32N4O6/c1-17(2)15-21(27(36)37)29-24(33)22-13-8-14-31(22)26(35)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37) 1058.0;1158.0;348.0;753.0;961.0;1058.0;1158.0;710.0;1015.0;753.0;653.0;653.0;753.0;958.0;1201.0;1118.0;1201.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C])[C][C](C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[n];169.0619:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];170.069:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];171.0739:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];187.1233:[C]([C])([C])[C][C](C(=O)[O])N=C([C][C])[O];215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[n];216.1013:[C]([C])([C])[C][C](C(=O)[O])N=C([C][N][C]=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[C][O])=O;261.1244:[c]1[c][c]c2c([c]1)nc(n([C]([C])C([N][C][C])=O)c2=O)[O] 520.232184744 CNP0387916 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H10N2O3-H]+;170.069:[C7H10N2O3]+;171.0739:[C7H10N2O3]+H+;187.1233:[C9H15NO3+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C9H13N2O4+2H]+H+;233.1289:[C14H16NO2+2H]+H+;261.1244:[C13H12N3O3+2H]+H+ UHFFFAOYSA DQYHJNRIHHTMIO 68.09209723654082 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;261.1244_999.0 17 22 384 384_CNP0387916 0.6191203375045199
0.6319900304901818 InChI=1S/C28H32N4O6/c1-3-17(2)23(27(36)37)30-24(33)21-14-9-15-31(21)26(35)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1058.0;1158.0;348.0;753.0;961.0;1058.0;1158.0;710.0;1015.0;753.0;653.0;653.0;753.0;958.0;1201.0;1118.0;1201.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C])([C])[C](C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[n];169.0619:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];170.069:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];171.0739:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];187.1233:[C]([C])[C]([C])[C](C(=O)[O])N=C([C][C])[O];215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[n];216.1013:[C]([C])[C]([C])[C](C(=O)[O])N=C([C][N][C]=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[C][O])=O;261.1244:[c]1[c][c]c2c([c]1)nc(n([C]([C])C([N][C][C])=O)c2=O)[O] 520.232184744 CNP0389227 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H10N2O3-H]+;170.069:[C7H10N2O3]+;171.0739:[C7H10N2O3]+H+;187.1233:[C9H15NO3+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C9H13N2O4+2H]+H+;233.1289:[C14H16NO2+2H]+H+;261.1244:[C13H12N3O3+2H]+H+ UHFFFAOYSA MOACEERMVFCHBM 68.09209723654082 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;261.1244_999.0 17 22 384 384_CNP0389227 0.6191203375045199
0.6148408520841575 InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3 1256.0;1156.0;1156.0;820.0;2120.0;2020.0;1920.0;1156.0;1920.0;1920.0;1256.0;1156.0;2020.0;1604.0;1256.0;1056.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:[C][C]c1[c][c][c][c][c]1;131.05:[C]([C]c1[c][c]c([c][c]1)[O])[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];169.0619:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.069:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];171.0739:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];187.1233:[C]([C][C])[C][C][C][C]c1[c][c]c([c][c]1)[O];215.1192:[C]([C])[c][c]c(-c1[c]c([C])[c][c]c1[O])[c]O[C];216.1013:[C]([C])[C]([C][C]c1[c][c]c(c([c]1)-[c][c][c])[O])[O];233.1289:[C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])[C][C]([C])[O];234.1331:[C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])[C][C]([C])[O];261.1244:[C]([C]c1[c][c]c(c([c]1)-[c]c([c]O[C])O[C])[O])[C]([C])[O];262.1274:[C]([C][C]c1[c][c]c(c(c1O[C])O[C])O[C])[C][C]([C])[O];263.1295:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C]([C][C])[O];299.0687:[c]1[c][c]c(c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O[C])[O] 520.230847352 CNP0270972 C27H36O10 91.0543:[C7H4+2H]+H+;103.0556:[C8H5+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;169.0619:[C12H11O-2H]+;170.069:[C12H11O-H]+;171.0739:[C12H11O]+;187.1233:[C13H16O-H]+;215.1192:[C14H14O2]+H+;216.1013:[C14H15O2]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H18O4-H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H21O4-2H]+;299.0687:[C13H15O8]+ UHFFFAOYSA NPSYWDNXSMBWKP 66.2444042869478 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 16 22 384 384_CNP0270972 0.5679385761166209
0.6100330759820515 InChI=1S/C27H36O10/c1-23(2,33)15-9-17(30)26(5)19(25(15,4)16(29)10-18(31)34-6)14(28)11-24(3)20(13-7-8-35-12-13)36-22(32)21-27(24,26)37-21/h7-8,12,14-16,19-21,28-29,33H,9-11H2,1-6H3 1256.0;1516.0;1256.0;1044.0;1044.0;1056.0;1144.0;1144.0;796.0 2 169.0619:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];170.069:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];170.0975:[C]([C][C]=O)([C]([C])[C]C([C])([C])[O])[O];171.0739:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];187.1233:[C]([C][C]=O)(C([C])([C])[O])[C]([C])[C]([C])[O];215.1192:[C]([C])(C([C])([C])[O])[C]([C])[C]([C]C(=O)O[C])[O];261.1244:[c]1[c]c([c]o1)[C]2C3([C])[C][C][C][C]([C])C43[C](C(=O)O2)O4;262.1274:[c]1[c]c([c]o1)[C]C2([C])[C][C]([C][C]([C])C32[C]([C]=O)O3)[O];263.1295:[C]1([C]C([C]([C])[C]C1([C])[C][C]C(=O)O[C])=O)C([C])([C])[O] 520.230847352 CNP0077691 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H14O3]+;171.0739:[C8H9O4+H]+H+;187.1233:[C10H17O3+H]+H+;215.1192:[C11H20O4-H]+;261.1244:[C15H14O4+2H]+H+;262.1274:[C15H16O4+H]+H+;263.1295:[C15H21O4-2H]+ UHFFFAOYSA UYRWGQYFMOVHLU 65.72640314445792 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 9 22 384 384_CNP0077691 0.5613145949923943
0.6090409004281584 InChI=1S/C33H32N2O4/c1-19(2)17-21-9-11-22(12-10-21)31(37)29-30(20(3)36)35-27-15-14-24(39-4)18-23(27)13-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38) 696.0;1213.0;753.0;1670.0;1713.0;1244.0;1144.0;1001.0;1001.0;696.0;1449.0;1349.0;1349.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c][c][c]c([C]=[C])[c]1;131.05:[c]1[c]c([c]c([C]=[C])[c]1)O[C];148.0756:[c]1[c]c([c]c([C]=[C])c1[N])O[C];169.0619:[c]([c])c1c([c][c])N=C([C]1[C][C]=[C])[O];170.069:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C])O[C];171.0739:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C])O[C];187.1233:[c]1[c]c([c][c]c1C([C][C])=O)[C][C]([C])[C];215.1192:[c]1[c]c([c][c]c1C([C][C]C([C])=O)=O)[C][C][C];216.1013:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C]C([C])=O)O[C];261.1244:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;262.1274:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;263.1295:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O 520.236207504 CNP0287750 C33H32N2O4 91.0543:[C7H6]+H+;103.0556:[C8H4+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C11H8NO-H]+;170.069:[C11H10NO-2H]+;171.0739:[C11H10NO-H]+;187.1233:[C13H15O]+;215.1192:[C14H15O2]+;216.1013:[C13H13NO2]+H+;261.1244:[C19H18O-H]+;262.1274:[C19H18O]+;263.1295:[C19H18O]+H+ UHFFFAOYSA MTWOILHVMYQEOR 65.61950380897473 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0287750 0.5714858797961645
0.3008418532471032 InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h9,11-12,15,20-24,32H,1,8,10,13H2,2-7H3 1903.0;1803.0;1520.0;796.0;1044.0;1044.0;796.0;1144.0;1592.0;1256.0 2 169.0619:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];170.069:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];170.0975:[C](=[C]C(=[C])[C]O[C])[C]OC([C])=O;171.0739:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];215.1192:[C]([C])[C]([C]([C])[C][C]OC([C])=O)OC([C])=O;216.1013:[C]1([C])C(=O)O[C]([C]=[C][C]O[C])C1([C][O])[O];233.1289:[C]1[C]C(=[C])[C]C([C])([C]1O[C][C])[C]([C])OC([C])=O;234.1331:[C]1[C]C(=[C])[C]C([C])([C]1O[C][C])[C]([C])OC([C])=O;262.1274:[C]1[C]C(=[C])[C]([C]OC([C])=O)C([C])([C]1)[C]([C])OC([C])=O;263.1295:[C]1[C]C(=[C])[C]C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O 520.230847352 CNP0198927 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H12O3+H]+H+;171.0739:[C8H9O4+H]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H13O5+2H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA SEARCHZPQLDLDW 32.413411186620195 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0198927 0.4508828146762855
0.2575965648366607 InChI=1S/C28H32N4O6/c1-17(2)23(26(35)31-14-12-19(13-15-31)27(36)37)30-24(33)22(16-18-8-4-3-5-9-18)32-25(34)20-10-6-7-11-21(20)29-28(32)38/h3-11,17,19,22-23H,12-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1144.0;1244.0;348.0;753.0;958.0;1058.0;1158.0;1118.0;610.0;653.0;653.0;1001.0;1158.0;1158.0;1772.0;710.0 2 86.0606:[C]([C])N([C])[C]=O;87.0639:[C]([C])N([C])[C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C][C]([C])C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]([C][C]N1C([C])=O)C(=O)[O];170.069:[C]1[C][C]([C][C]N1C([C])=O)C(=O)[O];170.0975:[C]([C])[N]C([C]([C]([C])[C])N=[C][O])=O;187.1233:[C]([C][C]C(=O)[O])[N]C([C][C]([C])[C])=O;215.1192:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[n];216.1013:[c]1[c][c]c2c([c]1)nc(n([C][C][c][c])c2=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(=N[C]([C]([C])[C])[C]=O)[O] 520.232184744 CNP0102961 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;170.0975:[C8H13N2O2]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C13H17N2O-2H]+;216.1013:[C12H9N2O2+2H]+H+;233.1289:[C14H17NO2+H]+H+ UHFFFAOYSA BLVNOPANDZMQEB 27.75406176431653 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3 16 22 384 384_CNP0102961 0.44721408234283166
0.2193225793779128 InChI=1S/C28H32N4O6/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37) 1101.0;1201.0;348.0;753.0;305.0;1058.0;1158.0;1118.0;610.0;653.0;653.0;1001.0;1061.0;1158.0;853.0;1201.0 2 86.0606:[C][C][C][N][C]=O;87.0639:[C][C][C][N][C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1[C][C][N][C]1C(=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]N([C]1C(=O)[O])C([C][C])=O;170.069:[C]1[C][C]N([C]1C(=O)[O])C([C][C])=O;170.0975:[C]([C])([C])[C][C](C([N][C])=O)N=[C][O];171.0739:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;187.1233:[C]([C])([C])[C][C]C([N][C]([C])C(=O)[O])=O;215.1192:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];216.1013:[C]([C])([C])[C][C](C([N][C]C(=O)[O])=O)N=[C][O] 520.232184744 CNP0187146 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C14H19NO-2H]+;216.1013:[C9H13N2O4+2H]+H+ UHFFFAOYSA QPHKNVHDBDNKLQ 23.63033225316327 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9 16 22 384 384_CNP0187146 0.43400700344850246
0.2095873128515568 InChI=1S/C28H32N4O6/c1-3-17(2)23(26(35)31-15-9-14-21(31)27(36)37)30-24(33)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1101.0;1201.0;348.0;753.0;305.0;1058.0;1158.0;1118.0;610.0;961.0;958.0;1001.0;1061.0;1158.0;853.0;1201.0 2 86.0606:[C][C][C][N][C]=O;87.0639:[C][C][C][N][C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1[C][C][N][C]1C(=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;170.069:[C]([C])[C]([C])[C]C([N][C]C(=O)[O])=O;170.0975:[C]([C])[C]([C])[C](C([N][C])=O)N=[C][O];171.0739:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;187.1233:[C]([C])[C]([C])[C]C([N][C]([C])C(=O)[O])=O;215.1192:[C]([C])[C]([C])[C]N=C([C][C]c1[c][c][c][c][c]1)[O];216.1013:[C]([C])[C]([C])[C](C([N][C]C(=O)[O])=O)N=[C][O] 520.232184744 CNP0254977 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H9N2O3]+;170.069:[C8H12NO3]+;170.0975:[C8H13N2O2]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C14H19NO-2H]+;216.1013:[C9H13N2O4+2H]+H+ UHFFFAOYSA CYHMHJHPJPGOEW 22.58143166461741 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9 16 22 384 384_CNP0254977 0.4299839392943781
0.1442736138610025 InChI=1S/C27H36O10/c1-11-16-15-10-26(2,3)5-6-27(11,4)17(15)18(30)22(16)36-24(34)23-20(32)19(31)21(33)25(37-23)35-14-8-12(28)7-13(29)9-14/h7-9,11,15-17,19-23,25,28-29,31-33H,5-6,10H2,1-4H3 1244.0;1144.0;1256.0;708.0;808.0;2032.0 2 169.0619:c1([c]c([c]c([c]1)O[C][C][O])[O])[O];170.069:c1([c]c([c]c([c]1)O[C][C][O])[O])[O];171.0739:c([c])([c]c([c])O[C][C]([C][O])[O])[O];233.1289:[C]1([C])[C]2[C]([C][C]([C])[C])[C](C([C]2O[C]=O)=O)[C]1[C];234.1331:[C]1([C])[C]2[C]([C][C]([C])[C])[C](C([C]2O[C]=O)=O)[C]1[C];299.0687:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C](C(=O)O[C])O2)[O])[O])[O])[O] 520.2308473519998 CNP0234174 C27H36O10 169.0619:[C8H8O4]+H+;170.069:[C8H8O4+H]+H+;171.0739:[C8H9O4+H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;299.0687:[C13H12O8+2H]+H+ UHFFFAOYSA VNOKNARUVZBJAJ 15.544379610024786 169.0619_10.0;170.069_60.6;171.0739_8.0;233.1289_41.3;234.1331_8.0;299.0687_3.7 6 22 384 384_CNP0234174 0.3731775087356609
0.1068232662127143 InChI=1S/C30H36N2O4S/c1-29-14-13-25(34)30(2,18-33)24(29)16-23-27(32-28(37-23)19-9-5-4-6-10-19)21(29)15-26(35)31-17-20-11-7-8-12-22(20)36-3/h4-12,21,24-25,33-34H,13-18H2,1-3H3,(H,31,35) 1144.0;1492.0;1244.0;765.0;1672.0;1981.0;808.0;1256.0;2145.0;1882.0 2 86.0606:[C][C]C(=N[C])[O];87.0639:[C][C]C(=N[C])[O];91.0543:[c]1[c][c]c([C])[c][c]1;114.0556:[c]([C]N=[C][O])[c]O[C];131.05:[c]([C][C][C]([C])[C][O])s;148.0756:[c]1[c][c]c([C]N=C([C])[O])[c][c]1;171.0739:[c]1[c][c]c([C]N=[C][C][C])c([c]1)O[C];215.1192:[C]1[C][C](C([C])([C][O])[C]([C][c]s)[C]1[C])[O];216.1013:[c]1[c][c]c([C]N=C([C][C][c][c])[O])c([c]1)O[C];233.1289:[c]1[c][c]c([C]N=C([C][C][C]([C])[C])[O])c([c]1)O[C] 520.239578632 CNP0193438 C30H36N2O4S 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H5+H]+H+;114.0556:[C5H6NO2+H]+H+;131.05:[C6H9OS+H]+H+;148.0756:[C9H8NO+H]+H+;171.0739:[C11H11NO-2H]+;215.1192:[C11H18O2S]+H+;216.1013:[C13H13NO2]+H+;233.1289:[C14H17NO2+H]+H+ UHFFFAOYSA RLJZBCNAZHYPRU 11.509390780166797 86.0606_99.9;87.0639_5.8;91.0543_3.0;114.0556_26.0;131.05_11.3;148.0756_4.5;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3 10 22 384 384_CNP0193438 0.35733500717668476
0.1058367785726406 InChI=1S/C27H39NO7S/c1-13(2)8-18-23-16(5)15(4)10-17-9-14(3)6-7-19(29)24(32)21(36-12-20(30)25(33)34)11-22(31)27(17,23)26(35)28-18/h9-10,13,16-21,23,29-30H,6-8,11-12H2,1-5H3,(H,28,35)(H,33,34)/p-1 1044.0;1592.0;1492.0;1332.0;1492.0;1144.0;1244.0 2 91.0543:[C]([C])=[C][C][C]=[C][C];170.0975:[C]([C][C][C])[C](C([C][C][C]=O)=O)[O];187.1233:C([C])([C])=[C][C]1[C]=C([C])[C]([C])[C][C]1[C]=O;215.1192:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C])N=C([C]12)[O];216.1013:C1([C])=[C][C]C2(C([C])=O)[C]([C]1[C])[C]([C])N=C2[O];233.1289:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)C(=N1)[O];299.0687:[C]([C])([C])[C][C]N=C([C]C([C][C]S[C][C](C(=O)[O-])[O])=O)[O] 520.23744713591 CNP0036673 C27H38NO7S- 91.0543:[C7H9-2H]+;170.0975:[C9H12O3+H]+H+;187.1233:[C13H16O-H]+;215.1192:[C14H18NO-H]+;216.1013:[C13H16NO2-2H]+;233.1289:[C14H18NO2]+H+;299.0687:[C13H18NO5S-H]+ UHFFFAOYSA QURTXPHJTWXKBS 11.40310427394067 91.0543_3.0;170.0975_8.7;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;299.0687_3.7 7 22 384 384_CNP0036673 0.3534837721446258
0.1051471572559715 InChI=1S/C27H36O10/c1-14-10-11-22(31)20(3)13-23(32)21(4)24(33,15(2)12-28)19(36-18(30)16-8-6-5-7-9-16)25(20,34)27(21,35)26(22,37-23)17(14)29/h5-9,14-15,17,19,28-29,31-35H,10-13H2,1-4H3 1203.0;1256.0;1244.0;2020.0;1920.0;1404.0;1492.0;1756.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.0812:[C]([C])([C][O])[C]([C][O])[O];148.0756:[C]([C])([C][O])[C]([C]O[C]=O)[O];169.0619:[C]([C])([C][O])[C]([C]OC([c][c])=O)[O];170.069:[C]([C])([C][O])[C]([C]OC([c][c])=O)[O];170.0975:[C]1[C][C]([C])[C]([C](C1([C][C])[O])[O])[O];171.0739:[C]1[C][C]([C])[C]([C]([C]1[O])O[C][O])[O];215.1192:[C]1[C][C]([C])[C]([C]2C1([C]([C])[C][C]([O])O2)[O])[O] 520.230847352 CNP0141131 C27H36O10 91.0543:[C7H5+H]+H+;120.0812:[C5H9O3+2H]+H+;148.0756:[C6H9O4+2H]+H+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H14O3]+;171.0739:[C8H12O4-H]+;215.1192:[C11H17O4+H]+H+ UHFFFAOYSA XISJCAXTBNIGRL 11.328802845934597 91.0543_3.0;120.0812_219.8;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1 8 22 384 384_CNP0141131 0.35955949854730807
0.0774124400785991 InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3 1492.0;1392.0;1392.0;1392.0;1592.0;1656.0 2 169.0619:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];170.069:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];170.0975:C([C])(=O)O[C][C]([C])[C]([C]([C])[C])[O];171.0739:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];187.1233:C([C])(=O)O[C][C]([C])[C](C([C])([C])[C])[O];216.1013:C([C])(=O)O[C][C]([C]([C]([C])[C])[O])OC([C])=O 520.230847352 CNP0262167 C27H36O10 169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H14O3]+;171.0739:[C8H10O4]+H+;187.1233:[C10H16O3+2H]+H+;216.1013:[C10H15O5]+H+ UHFFFAOYSA LGYIHMCGHGMMHL 8.340598969672754 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;216.1013_4.9 6 22 384 384_CNP0262167 0.34370155965629384
1.0 InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1549.0;1113.0;1213.0;1044.0;348.0;348.0;448.0;753.0;1306.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1406.0;1156.0;1306.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1349.0;1549.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][C][N]1;69.0567:[C]1[C][C][C][N]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C]([C][N]1)[O];85.0402:C([C][N][C])(=[N])[O];86.0605:[C]1[C][C]([C][N]1)[O];87.0639:[C]1[C][C]([C][N]1)[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C][C]N1[C]=O;97.0404:[C]([C])[N][C]C(=[N])[O];97.0527:[C]1[C][C][C]N1[C]=O;98.0479:[C]([C])[N][C]C(=[N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]([C]N1[C]=O)[O];113.0357:[C]1[C][C]([C]N1[C]=O)[O];114.0556:[C]1[C][C]([C]N1[C]=O)[O];115.0587:[C]1[C][C]([C]N1[C]=O)[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];128.0646:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];129.0662:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];130.0643:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];142.0728:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];151.0515:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];153.0668:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];168.0799:[C]1[C][C][C]2C(=N[C]([C])C(N12)=O)[O];169.0615:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0694:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0973:[C]1[C][C]([C]2C(=N[C]([C])[C]N12)[O])[O];171.072:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];172.073:[C]1([C])C([N][C]([C]([C])[O])C(=N1)[O])=O;188.1075:[c]1[c][c][c]c([c]1)[C][C]C(N([C][C])[C])=O;205.1352:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N][C][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C][C][O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C]([C]2)[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0209345 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H6N2O]+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA MZGYUVNMCYKVFH 347.6294378261036 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 54 67 385 385_CNP0209345 0.9870322234135557
1.0 InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1549.0;1113.0;1213.0;1044.0;348.0;348.0;448.0;753.0;1306.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1406.0;1156.0;1306.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1349.0;1549.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1([C][C][N][C]1)[O];85.0402:C([C][N][C])(=[N])[O];86.0605:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1([C][C]N([C]1)[C]=O)[O];113.0357:[C]1([C][C]N([C]1)[C]=O)[O];114.0556:[C]1([C][C]N([C]1)[C]=O)[O];115.0587:[C]1([C][C]N([C]1)[C]=O)[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1([C][C](C(=[N])[O])[N][C]1)[O];128.0646:[C]1([C][C](C(=[N])[O])[N][C]1)[O];129.0662:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.0643:[C]1([C][C](C(=[N])[O])[N][C]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];142.0728:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];151.0515:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0668:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];168.0799:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0615:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0694:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0973:[C]1([C][C]2C(=N[C]([C])[C]N2[C]1)[O])[O];171.072:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];172.073:[C]([C][C]1C(=N[C]([C])C([N]1)=O)[O])[O];188.1075:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C][C])=O;205.1352:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])[N][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C][C][O])[C])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C]([C][C]2)[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0228223 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H6N2O]+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA PYQJYHACQOBZLF 347.6294378261036 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 54 67 385 385_CNP0228223 1.0
0.9790912135647286 InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1013.0;1113.0;1044.0;348.0;348.0;448.0;753.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1156.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1244.0;1613.0;1549.0;1013.0;753.0;653.0;753.0;360.0 2 68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C][N][C]1[O];86.0605:[C]1[C][C][N][C]1[O];87.0639:[C]1[C][C][N][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0527:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]N([C]1[O])[C]=O;113.0357:[C]1[C][C]N([C]1[O])[C]=O;114.0556:[C]1[C][C]N([C]1[O])[C]=O;115.0587:[C]1[C][C]N([C]1[O])[C]=O;119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1[C][C](C(=[N])[O])[N][C]1[O];128.0646:[C]1[C][C](C(=[N])[O])[N][C]1[O];129.0662:[C]1[C][C](C(=[N])[O])[N][C]1[O];130.0643:[C]1[C][C](C(=[N])[O])[N][C]1[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C](C(=N[C])[O])[N][C]1[O];142.0728:[C]1[C][C](C(=N[C])[O])[N][C]1[O];151.0515:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0668:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];168.0799:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0615:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0694:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0973:[C]1[C][C]2C(=N[C]([C])[C]N2[C]1[O])[O];171.072:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];172.073:[C]1([C])C(N([C]C(=N1)[O])[C]([C])[O])=O;188.1075:[c]([c])[c]c([c][c])[C][C]N=C([C][C][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C])[O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C]([C][C][C]3)C(=N2)[O])=O 260.116092372 CNP0427340 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H14NO]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA BAMJSSRCISLLPC 340.3609281519841 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0427340 0.9748854765938417
0.9623381987886368 InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18) 1670.0;1013.0;1113.0;1044.0;348.0;348.0;448.0;753.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1156.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1570.0;1549.0;1013.0;753.0;653.0;753.0;360.0 2 58.0657:[C][C][C][N];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C][N][C]1[O];86.0605:[C]1[C][C][N][C]1[O];87.0639:[C]1[C][C][N][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]=O)[C]1;97.0527:[C]1[C][C]N([C]=O)[C]1;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]N([C]=O)[C]1[O];113.0357:[C]1[C][C]N([C]=O)[C]1[O];114.0556:[C]1[C][C]N([C]=O)[C]1[O];115.0587:[C]1[C][C]N([C]=O)[C]1[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];127.0487:[C]1[C][C][N]C1(C(=[N])[O])[O];128.0646:[C]1[C][C][N]C1(C(=[N])[O])[O];129.0662:[C]1[C][C][N]C1(C(=[N])[O])[O];130.0643:[C]1[C][C][N]C1(C(=[N])[O])[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C][N]C1(C(=N[C])[O])[O];142.0728:[C]1[C][C][N]C1(C(=N[C])[O])[O];151.0515:[C]1[C][C]N2C([C]N=[C]C12[O])=O;153.0668:[C]1[C][C]N2C([C]N=[C]C12[O])=O;168.0799:[C]1[C][C]N2C([C]([C])N=[C]C12[O])=O;169.0615:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0694:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0973:[C]1[C][C]N2[C][C]([C])N=C(C12[O])[O];171.072:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;172.073:[C]([C])C1(C(=N[C]([C])C([N]1)=O)[O])[O];188.1075:[c]([c])[c]c([c][c])[C][C]C([N][C][C][C])=O;206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C])[O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C]C3([C]=N2)[O])=O 260.116092372 CNP0206829 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H14NO]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA ZNFLWFXFHVQUPK 334.53708704347895 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0206829 0.9595792896410854
0.8971815858385315 InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3 1101.0;1375.0;1275.0;653.0;653.0;753.0;1877.0;753.0;653.0;753.0;610.0;710.0;1430.0;1330.0;915.0;710.0;610.0;610.0;710.0;958.0;1058.0;1158.0;1375.0;1015.0;915.0;915.0;1015.0;1115.0;1058.0;958.0;958.0;1572.0;1430.0;1373.0;710.0;610.0;1473.0;610.0;1170.0;710.0;1396.0;1330.0;1496.0;1518.0;1889.0;765.0;665.0;765.0;820.0;448.0 2 58.0657:[C]([C])[N][C];68.0498:[C][C][C]([C])[N];69.0567:[C][C][C]([C])[N];71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]([c][c][c][C])[c];84.0446:[C]([C])[N]C([C])=O;86.0605:[C]([C])[N]C([C])=O;87.0639:[C]([C])[N]C([C])=O;91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;96.0461:[C][C][C]([C])[N][C]=O;97.0527:[C][C][C]([C])[N][C]=O;104.0582:[c]1[c][c]c([C][N])[c][c]1;112.0402:[C][C][C]1[C]OC([N]1)=O;113.0357:[C][C][C]1[C]OC([N]1)=O;114.0556:[C][C][C]1[C]OC([N]1)=O;115.0587:[C][C][C]1[C]OC([N]1)=O;119.073:[c]1[c][c]c([C][N][C])[c][c]1;120.0813:[c]1[c][c]c([C][N][C])[c][c]1;121.0846:[c]1[c][c]c([C][N][C])[c][c]1;125.0715:[C]([C][C]([C])[N])[N]C([C])=O;126.0428:[C]([C][C]1[C]OC([N]1)=O)[N];127.0487:[C]([C][C]1[C]OC([N]1)=O)[N];128.0646:[C]([C][C]1[C]OC([N]1)=O)[N];129.0662:[C]([C][C]1[C]OC([N]1)=O)[N];130.0643:[C]([C][C]1[C]OC([N]1)=O)[N];131.0804:[c]1[c][c]c([C][N][C][C])[c][c]1;141.0662:[C]([C][C]1[C]OC([N]1)=O)[N][C];142.0728:[C]([C][C]1[C]OC([N]1)=O)[N][C];151.0515:[c]([c])[c][c]N1[C]([C])[C]OC1=O;153.0668:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;168.0799:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;169.0615:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0694:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0973:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;171.072:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;171.1018:[c]1[c][c]c2[C][N][C][C][C]([C])[N]c2[c]1;172.073:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;187.1238:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];188.1075:[c]1[c][c]c([C])c([c]1)N([C]([C][C])[C])[C]=O;188.1253:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];205.1352:[c]1[c][c]c([C][N]C([C])=O)c([c]1)[N][C]([C])[C];206.1189:[c]([c][c][c][C]N([C][C][C][C][O])C([C])=O)[c];215.1197:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;233.1292:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;234.132:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;243.1145:[c]1[c][c]c2[C]N([C][C][C]([C])N(c2[c]1)[C]=O)C([C])=O;244.0972:[c]1[c][c]c2[C]N([C][C][C]3[C]OC(N3c2[c]1)=O)[C]=O 260.116092372 CNP0007225 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H6N]+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;125.0715:[C6H10N2O-H]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C5H7N2O2]+H+;129.0662:[C5H7N2O2+H]+H+;130.0643:[C5H7N2O2+2H]+H+;131.0804:[C9H10N-H]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C8H12N2O2]+;169.0615:[C7H10N2O3-H]+;170.0694:[C7H10N2O3]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H10N2O3]+H+;171.1018:[C11H13N2-2H]+;172.073:[C7H10N2O3+H]+H+;187.1238:[C12H14N2]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H14N2+H]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H16NO2]+;215.1197:[C13H16N2O-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA MLIUTNHOSMIVTE 311.8867303129808 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;206.1189_2.5;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 50 67 385 385_CNP0007225 0.43143206782635085
0.8498126841591364 InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3 1596.0;1629.0;1729.0;653.0;653.0;753.0;853.0;810.0;1422.0;1584.0;653.0;1684.0;853.0;2077.0;958.0;610.0;958.0;710.0;665.0;665.0;765.0;853.0;960.0;1060.0;665.0;765.0;865.0;1048.0;1148.0;753.0;853.0;1158.0;1101.0;1001.0;1001.0;405.0;1156.0;1224.0;1324.0;1213.0;1113.0;1013.0;653.0;1170.0;1760.0;1013.0;653.0;753.0;360.0;448.0 2 58.0657:[C]([C])[N][C];68.0498:[c]([c])c([c])[N];69.0567:[c]([c])c([c])[N];71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1=[C]C([N][C]1)=O;86.0605:C([C])([N][C][C])=O;91.0551:[c]([c][c])c([c])[C][C];92.0581:[c]1[c][c]c([c][c]1)[N];93.0706:[c]([c][c])c([c])[C][C];94.0733:[c]1[c][c]c([c][c]1)[N];95.0621:[c]([c])[c][N]C(=[C])[C];96.0461:C([C])([N][C][C]=[C])=O;97.0404:C1(=[C]C([N][C]1)=O)[N];97.0527:C([C])([N][C][C]=[C])=O;98.0479:C1(=[C]C([N][C]1)=O)[N];103.0547:[c]1[c][c][c][c]c1[C][C];104.0582:[c]1[c][c][c][c]c1[C][C];105.0707:[c]1[c][c][c][c]c1[C][C];112.0402:[C]1=[C]C(N([C]1)[C]=O)=O;113.0357:C([C])(N([C])C([C])=O)=O;114.0556:C([C])(N([C])C([C])=O)=O;119.073:[c]1[c][c]c([c]c1[C][C])[N];120.0813:[c]1[c][c]c([c]c1[C][C])[N];121.0846:[c]1[c][c]c([c]c1[C][C])[N];123.056:[C]([C])N1[C]C(=[C]C1=O)[N];125.0715:[C]([C])N1[C]C(=[C]C1=O)[N];126.0428:C1(=[C]C(N([C]1)[C]=O)=O)[N];127.0487:C1(=[C]C(N([C]1)[C]=O)=O)[N];128.0646:C([C])([N]C([C]=[C][N])=O)=O;129.0662:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];130.0643:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];131.0804:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];141.0662:C([C])(N1[C]C(=[C]C1=O)[N])=O;142.0728:[c]1[c][c]c([c]c1[C][C])[N][C]=[C];151.0515:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;153.0668:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;169.0615:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;170.0694:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;171.072:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;172.073:[c]1[c][c]c([c][c]1)[N]C2=[C]C([N][C]2)=O;188.1075:[c]1[c][c]c([c]c1[C][C])[N]C(=[C][C]=O)[C];205.1352:[c]1[c][c]c([c]c1[C]([C])[O])[N][C][C][N][C][C];215.1197:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;233.1292:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;234.132:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;243.1145:[c]1[c][c]c([c]c1[C][C])[N]C2=[C]C(N([C]2)C([C])=O)=O;244.0972:[c]1[c][c]c([c]c1[C][O])[N]C2=[C]C(N([C]2)C([C])=O)=O 260.116092372 CNP0230047 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H4+2H]+H+;84.0446:[C4H3NO+2H]+H+;86.0605:[C4H5NO+2H]+H+;91.0551:[C7H7]+;92.0581:[C6H5N]+H+;93.0706:[C7H7+H]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H6NO]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H6NO]+H+;98.0479:[C4H4N2O+H]+H+;103.0547:[C8H7]+;104.0582:[C8H7]+H+;105.0707:[C8H7+H]+H+;112.0402:[C5H3NO2+2H]+H+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;126.0428:[C5H4N2O2+H]+H+;127.0487:[C5H4N2O2+2H]+H+;128.0646:[C5H5N2O2+2H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0804:[C9H8N]+H+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C10H9N-H]+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;169.0615:[C11H9NO-2H]+;170.0694:[C11H9NO-H]+;171.072:[C11H9NO]+;172.073:[C10H8N2O]+;188.1075:[C12H11NO+2H]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA IOOVCVVRAYMRPB 295.4199056517327 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;119.073_6.2;120.0813_999.0;121.0846_62.4;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 50 67 385 385_CNP0230047 0.41820834503311943
0.8403236253709128 InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18) 1977.0;2077.0;917.0;348.0;348.0;448.0;1101.0;917.0;1017.0;653.0;753.0;1977.0;2077.0;1396.0;1001.0;2285.0;1001.0;1265.0;753.0;1465.0;653.0;1213.0;1265.0;1365.0;1365.0;1465.0;1572.0;958.0;1013.0;1113.0;1058.0;958.0;1013.0;1013.0;1058.0;908.0;1158.0;1113.0;1013.0;808.0;696.0;653.0;1291.0;653.0;808.0;696.0;1353.0;1453.0;1453.0;1934.0;1661.0;710.0;1018.0;2167.0;360.0;448.0 2 68.0498:[c]([c])[c][C][N];69.0567:[c]([c])[c][C][N];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:C([C])(=[C])N=[C][O];85.0402:[C]([C])N=C([N])[O];87.0639:[C]([C])N=C([N])[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][N];95.0621:[c]([c])c([c][c])[C][N];96.0461:[C]([C])O[C][C]=[C][C];97.0404:C([C])(=[C])N=C([N])[O];97.0527:[c]([c])[c][C][N][C][O];98.0479:C([C])(=[C])N=C([N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][N];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]([C])OC([C]=[C][C])=O;113.0357:C([C])(=[C][C]=O)N=[C][O];114.0556:[C]([C])OC([C][C][N])=O;115.0587:[C]([C])OC([C][C][N])=O;119.073:[c]1[c][c][c]c([c]1)[C]([C])[N];120.0813:[c]1[c][c][c]c([c]1)[C]([C])[N];123.056:C1([C])=[C][C]([c])[N]C(=N1)[O];125.0715:[C]([C])OC(C(=[C][C])[C])=O;126.0428:C([C])(=[C][C]=O)N=C([N])[O];127.0487:C([C])(=[C][C]=O)N=C([N])[O];128.0646:[c]1[c][c][c]c([c]1)[C][C]=[C][C];129.0662:[c]1[c][c][c]c([c]1)[C][C]=[C][C];130.0643:[c]1[c][c][c]c([c]1)[C][N][C]=[N];131.0498:[c]1[c][c][c]c([c]1)[C][N][C]=[N];131.0804:[c]1[c][c][c]c([c]1)[C][C]=[C][C];141.0662:C1([C])=C([C][N]C(=N1)[O])[C]=O;142.0728:[c]1[c][c][c]c([c]1)[C]([C]=[C][C])[N];151.0515:[C]([C])OC([C]=C([C])N=[C][N])=O;153.0668:[C]([C])OC([C]=C([C])N=[C][N])=O;168.0799:[c]1[c][c][c]c([c]1)[C]2[C]=C([C])N=[C][N]2;169.0615:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0694:[C]([C])OC([C]=C([C])N=C([N])[O])=O;170.0973:[C]([C])O[C]C1=C([C])N=C([N][C]1)[O];171.072:[C]([C])OC([C]=C([C])N=C([N])[O])=O;171.1018:[c]1[c][c][c]c([c]1)[C]2[C]=C([C])N=[C][N]2;172.073:[c]1[c][c][c]c([c]1)[C]2[C]=[C]N=C([N]2)[O];187.1238:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1075:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1253:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;206.1189:[C]([C])OC(C(=[C][C])[C](c([c][c])[c][c])[N])=O;215.1197:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];216.1032:[C]([C])OC(C(=[C][C])[C](c1[c][c][c][c][c]1)[N])=O;233.1292:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;234.132:[C]([C])O[C]C1=C([C])N=C([N][C]1c([c][c])[c][c])[O];243.1145:[C]([C])OC(C1=C([C])N=[C][N][C]1c2[c][c][c][c][c]2)=O;244.0972:[c]1[c][c][c]c([c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C] 260.116092372 CNP0030777 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H5N2O]+;87.0639:[C3H5N2O+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C6H8O]+;97.0404:[C4H5N2O]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H5N2O]+H+;103.0547:[C8H6]+H+;104.0582:[C7H7N-H]+;105.0707:[C8H6+2H]+H+;112.0402:[C6H8O2]+;113.0357:[C5H4NO2+2H]+H+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C7H9O2]+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H5N2O2+H]+H+;128.0646:[C10H9-H]+;129.0662:[C10H9]+;130.0643:[C8H6N2]+;131.0498:[C8H6N2]+H+;131.0804:[C10H9+H]+H+;141.0662:[C6H6N2O2+2H]+H+;142.0728:[C10H10N-2H]+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C11H9N2-H]+;169.0615:[C7H8N2O3]+H+;170.0694:[C7H10N2O3]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H10N2O3]+H+;171.1018:[C11H9N2+H]+H+;172.073:[C10H8N2O]+;187.1238:[C13H14O]+H+;188.1075:[C13H14O+H]+H+;188.1253:[C13H14O+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H15N2O]+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA URMNHHAUVFEMIG 292.1212294796837 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 56 67 385 385_CNP0030777 0.4222066634364879
0.8156460812088485 InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3 1561.0;820.0;970.0;405.0;970.0;665.0;348.0;348.0;448.0;970.0;1070.0;1170.0;1148.0;1248.0;1170.0;1013.0;1013.0;1353.0;796.0;696.0;696.0;796.0;1496.0;1596.0;1213.0;1013.0;653.0;1639.0;1539.0;1439.0;610.0;710.0;1256.0;1056.0;1068.0;653.0;753.0;1268.0;853.0;765.0;1408.0;1396.0;1508.0;1608.0;1451.0;1353.0;653.0;753.0 2 58.0657:[C][C][N][C];68.0498:[C]1[C][N][C][C]1;69.0567:[C]1[C][N][C][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][N][C][C]1[O];86.0605:[C]1[C][N][C][C]1[O];87.0639:[C]1[C][N][C][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];95.0621:[C]1([C][N][C][C]1)[N][C];96.0461:[C]1[C]N([C][C]1)[C]=O;97.0527:[C]1[C]N([C][C]1)[C]=O;104.0582:[c]1[c][c][c]c([c]1)[C][N];112.0402:[C]1[C]N([C])C([C]O1)=O;113.0357:[C]1[C]N([C])C([C]O1)=O;114.0556:[C]1[C]N([C])C([C]O1)=O;115.0587:[C]1[C]N([C])C([C]O1)=O;119.073:[c]1[c][c][c]c([c]1)[C][N][C];120.0813:[c]1[c][c][c]c([c]1)[C][N][C];123.056:[C]1([C]N([C][C]1)[C]=O)[N][C];125.0715:[C]1([C]N([C][C]1)[C]=O)[N][C];128.0646:[C]1([C])[C]N([C])C([C]O1)=O;129.0662:[c]1[c][c][c]c([c]1)[C]N([C])[C];130.0643:[c]1[c][c][c]c([c]1)[C]N([C])[C];131.0804:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.0662:[C]12[C][N][C][C]1O[C]C([N]2)=O;142.0728:[C]12[C][N][C][C]1O[C]C([N]2)=O;151.0515:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;153.0668:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;168.0799:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;169.0615:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0694:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0973:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;171.072:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;172.073:[c]1[c][c][c]c([c]1)C(N2[C][C][C][C]2)=O;187.1238:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];188.1075:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)O[C];188.1253:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];205.1352:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)[O])[N][C];215.1197:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])[C])=O;216.1032:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]2)O[C][C])=O;233.1292:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;234.132:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;243.1145:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])C([C])=O)=O;244.0972:[c]1[c][c][c]c([c]1)C(N2[C][C]3[C]([C]2)O[C]C([N]3)=O)=O 260.116092372 CNP0004170 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C7H5+2H]+H+;95.0621:[C5H9N2-2H]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H9NO2]+H+;129.0662:[C9H9N-2H]+;130.0643:[C9H9N-H]+;131.0804:[C9H9N]+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;169.0615:[C7H8N2O3]+H+;170.0694:[C7H8N2O3+H]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H8N2O3+2H]+H+;172.073:[C11H11NO-H]+;187.1238:[C12H14N2]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H14N2+H]+H+;205.1352:[C12H14N2O+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA RIQQZEDGZCWTSP 283.54258867569644 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0004170 0.41586636499799207
0.8147205596747661 InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17) 1549.0;753.0;653.0;1492.0;348.0;348.0;448.0;1392.0;1306.0;1592.0;1506.0;348.0;348.0;448.0;1070.0;796.0;1406.0;696.0;1306.0;1013.0;1113.0;1213.0;1657.0;1349.0;1757.0;1549.0;1013.0;1213.0;1349.0;1349.0;1061.0;1549.0;1070.0;653.0;753.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:N([C])([C])[C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N([C])[C]=O;85.0402:C([C][N][C])(=[N])[O];86.0605:[C]([C])N([C])[C]=O;87.0639:C([C][N][C])(=[N])[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];95.0621:[C]1[C][C][N][C]1[C]=[N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]([C])([C][O])N([C])[C]=O;113.0357:C([C]N([C])[C]=O)(=[N])[O];114.0556:[C]([C])([C][O])N([C])[C]=O;115.0587:C([C]N([C])[C]=O)(=[N])[O];123.056:[C]1[C][C]N([C]1[C]=[N])[C]=O;125.0715:[C]1[C][C]N([C]1[C]=[N])[C]=O;126.0428:[C]([C])(C(=[N])[O])N([C])[C]=O;127.0487:[C]([C])(C(=[N])[O])N([C])[C]=O;128.0646:[C]1[C][C]N([C]1[C][O])[C]=O;129.0662:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;141.0662:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0728:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;151.0515:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];153.0668:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];168.0799:[C]1[C][C]N2[C]1[C]=NC([C])(C2=O)[O];169.0615:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0694:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0973:[C]1[C][C]N2[C]1C(=NC([C])([C]2)[O])[O];171.072:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];172.073:[C]([C])[C]1C(=NC([C])(C([N]1)=O)[O])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C][C])=O)[O];215.1197:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[O];233.1292:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C]C2(C(N3[C][C][C][C]3[C]=N2)=O)[O] 260.116092372 CNP0435163 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H4N2O]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;95.0621:[C5H5N2+H]+H+;96.0461:[C5H7NO-H]+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H4N2O2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H4N2O2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA VXNIFVLSWOZUNG 283.2208501451074 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0435163 0.9511778115675956
0.7913561989724865 InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3 1422.0;360.0;710.0;448.0;610.0;1070.0;653.0;753.0;1058.0;1422.0;1553.0;1058.0;1877.0;1977.0;710.0;610.0;1015.0;1001.0;1834.0;1158.0;2034.0;958.0;1877.0;1877.0;1977.0;2077.0;1158.0;958.0;2341.0;1101.0;1001.0;1058.0;1001.0;958.0;958.0;1201.0;1001.0;1113.0;1001.0;1001.0;1496.0;1101.0;1596.0;710.0;1553.0;970.0;610.0;710.0 2 58.0657:[C]([C])[C][n];68.0498:C(=[C])([C])[C][n];69.0567:C(=[C])([C])[C][n];71.0363:[C][C]nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C](=[C])[C]nc=O;86.0605:[C]([C])[C]nc=O;91.0551:[c]1[c][c]c([c][c]1)[c];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:C(=[C])([C])[C]n[c][c];95.0621:C(=[C])([C])[C]n[c][c];96.0461:C(=[C])([C])[C]nc=O;97.0527:C(=[C])([C])[C]nc=O;103.0547:[C]([C]nc([n])=O)[O];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C]nc([c][c])=O)[O];113.0357:[C]([C]nc(n[C])=O)[O];114.0556:[C]([C]nc([c][c])=O)[O];115.0587:[C]([C]nc(n[C])=O)[O];119.073:[c]([c])c([c])n[C]C(=[C])[C];120.0813:[c]([c])c([c])n[C]C(=[C])[C];121.0846:[c]([c])c([c])n[C]C(=[C])[C];122.0898:[c]([c])c([c])n[C]C(=[C])[C];123.056:C(=[C])([C])[C]nc(n[C])=O;125.0715:C(=[C])([C])[C]nc(n[C])=O;128.0646:[c]([c])[c]c(n[C][C][O])=O;129.0662:[c]1[c][c][c]c([c]1)n[C][C]=[C];130.0643:[c]1[c][c][c]c([c]1)n[C][C]=[C];131.0498:[C]([C]n(c=O)c([n])=O)[O];131.0804:[c]1[c][c][c]c([c]1)n[C][C]=[C];141.0662:[C]([C]nc(n[C][C]=[C])=O)[O];142.0728:[C]([C]nc(n[C][C]=[C])=O)[O];151.0515:C(=[C])([C])[C]nc(n([C])c=O)=O;153.0668:C(=[C])([C])[C]nc(n([C])c=O)=O;168.0799:[C][C]n(c=O)c(n[C]C(=[C])[C])=O;169.0615:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0694:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0973:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];171.072:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];171.1018:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];172.073:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;188.1075:[c]1[c][c]c(c([c]1)n([C]C(=[C])[C])c=O)[c];215.1197:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;233.1292:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;234.132:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;243.1145:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n([C][C])c2=O)=O;244.0972:[c]1[c][c]c2c([c]1)n([C][C]=[C])c(n([C][C][O])c2=O)=O 260.116092372 CNP0207915 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H4NO+H]+H+;86.0605:[C4H5NO+2H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C3H5N2O2+H]+H+;104.0582:[C7H6N]+;112.0402:[C5H5NO2]+H+;113.0357:[C4H7N2O2-2H]+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C4H7N2O2]+;119.073:[C8H9N]+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H7NO2+2H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C4H5N2O3+H]+H+;131.0804:[C9H8N]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H11NO+2H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA IOQVDNZHHNZPMB 275.09871056900766 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0207915 0.39589791255188284
0.7897928709990305 InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19) 1573.0;1573.0;653.0;1225.0;1325.0;696.0;653.0;753.0;1773.0;1225.0;1672.0;1772.0;896.0;796.0;1291.0;1224.0;1773.0;708.0;708.0;808.0;908.0;1572.0;1572.0;1672.0;1772.0;1730.0;1530.0;1774.0;808.0;448.0;348.0;348.0;348.0;1774.0;1674.0;1585.0;1685.0;973.0;1225.0;1225.0;1073.0;1730.0;1173.0;1630.0;613.0;348.0;1685.0;2067.0;2167.0;360.0;1326.0 2 68.0498:[C]([C])[c][c][n];69.0567:[C]([C])[c][c][n];71.0363:[C]([C])C(=[N])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])C(=N[C])[O];86.0605:[C][C][C]C(=[N])[O];87.0639:[C][C][C]C(=[N])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])c1[c]n[c][c]1;95.0621:[C]([C])c1[c]n[c][c]1;96.0461:[C][C][C]C(=N[C])[O];97.0527:[C][C][C]C(=N[C])[O];103.0547:C([C])(=N[C][C][O])[O];104.0582:[c]1[c][c][c]c([c]1)n[c];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C])[C]=N[C]C(=O)[O];113.0357:[C]([C])[C]=N[C]C(=O)[O];114.0556:[C]([C])[C]=N[C]C(=O)[O];115.0587:[C]([C])[C]=N[C]C(=O)[O];119.073:[C]([C])c1[c]nc([c][c])[c]1;120.0813:[C]([C][C])c1[c]n[c]c1[c];121.0846:[C]([C][C])c1[c]n[c]c1[c];122.0898:[C]([C][C])c1[c]n[c]c1[c];123.056:[C]([C][C]C(=[N])[O])[c][c][n];125.0715:[C]([C][C]C(=[N])[O])[c][c][n];127.0487:[c]1[c][c]c(c([C][C])[c])[c][c]1;128.0646:[C][C][C][C]=N[C]C(=O)[O];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C])C(=N[C]C(=O)[O])[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;142.0728:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;151.0515:[C]([C][C][C]=N[C]C(=O)[O])[c][c];153.0668:[C]([C][C][C]=N[C]C(=O)[O])[c][c];168.0799:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;169.0615:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0694:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0973:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;171.072:[c]1[c][c]c([c][C][C][C]C(=[N])[O])[c][c]1;171.1018:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;172.073:[c]1[c][c]c([c][C][C][C]C(=[N])[O])[c][c]1;188.1075:[c]1[c][c]c2c([C][C][C][C][O])[c]nc2[c]1;215.1197:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C][C][C]=N[C]C(=O)[O])[c][c]1;233.1292:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];234.132:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];243.1145:[c]1[c][c]c2c([C][C][C][C]=N[C]C(=O)[O])[c]nc2[c]1;244.0972:[c]1[c][c]c(c([C][C][C]C(=N[C]C(=O)[O])[O])[c])[c][c]1 260.116092372 CNP0392276 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;127.0487:[C10H9-2H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C11H11-2H]+;142.0728:[C11H11-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C12H10N]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C12H10N+H]+H+;171.072:[C11H11NO-2H]+;171.1018:[C12H10N+2H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H13NO]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA GJEOYTHXLPOXHR 274.55525174445734 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 51 67 385 385_CNP0392276 0.4263559667321036
0.7807306622960676 InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15) 1015.0;360.0;980.0;1013.0;577.0;720.0;620.0;653.0;1037.0;937.0;1037.0;1158.0;937.0;1058.0;753.0;1061.0;980.0;677.0;577.0;1421.0;1082.0;1037.0;937.0;720.0;1037.0;1137.0;620.0;1001.0;1001.0;1125.0;1025.0;1013.0;1013.0;925.0;796.0;677.0;696.0;796.0;796.0;677.0;1013.0;305.0;653.0;753.0 2 58.0657:[C][C][C][N];68.0498:[C][C][C]=N[C];69.0567:[C]([C])[N][C][C];71.0363:[C][C]C(=[N])[O];84.0446:[C][C]C(=N[C])[O];86.0605:[C][C]C(=N[C])[O];87.0639:[C]([C])[N][C][C][O];94.0733:[C]([C][C])N=[C][C][C];95.0621:[C]([C][C])N=[C][C][C];96.0461:[C][C][N]C([C][C])=O;97.0404:[C]([C][C][N])N=[C][O];97.0527:[C][C][N]C([C][C])=O;98.0479:[C]([C][C][N])N=[C][O];103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][C][O])S[C];113.0357:[C]([C])N=[C][C][C][S];114.0556:[C]([C][N]C([C][C])=O)[O];115.0587:[C]([C][N]C([C][C])=O)[O];123.056:[C]([C][C]N([C][C])[C]=O)[N];125.0715:[C]([C][C][N])N=C([C][C])[O];126.0428:[C]([C][C])N=[C][C][C][S];127.0487:[C]([C][C])N=[C][C][C][S];128.0646:[C]([C]N([C])C([C][C])=O)[O];129.0662:[C]([C][C])N=[C][C][C][S];130.0643:[C]([C][C])N=[C][C][C][S];131.0498:[C]([C])N=C([C][C][S])[O];141.0662:[C]([C][C][N][C]=O)N=C([C])[O];142.0728:[C]([C][C][N][C]=O)N=C([C])[O];153.0668:[C]([C][C][N]C([C][C])=O)N=[C][O];168.0799:[C]([C][C][N]C([C][C])=O)N=C([C])[O];169.0615:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0694:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0973:[C]([C][C][N]C([C][C])=O)N=C([C])[O];171.072:[C]([C][C]N([C][C][O])[C]=O)N=[C][O];171.1018:[C]([C][C][N][C][C][O])N=C([C][C])[O];172.073:[C]([C][C]N([C][C][O])[C]=O)N=[C][O];188.1075:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];188.1253:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];206.1189:[C]([C][C][N][C][C][O])N=C([C][C][S])[O];215.1197:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];216.1032:[C]1[C][C][N]C([C][C]S[C][C]C(=N1)[O])=O;233.1292:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];234.132:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];243.1145:[C]1[C][C]N([C][C])C([C][C]S[C][C]C(=N1)[O])=O 260.1194635 CNP0257217 C11H20N2O3S 58.0657:[C3H6N+H]+H+;68.0498:[C4H5N]+H+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H9NO]+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H7NO-H]+;97.0404:[C4H7N2O-2H]+;97.0527:[C5H7NO]+;98.0479:[C4H7N2O-H]+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7OS+H]+H+;113.0357:[C5H7NS]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;123.056:[C6H8N2O-H]+;125.0715:[C6H11N2O-2H]+;126.0428:[C6H9NS-H]+;127.0487:[C6H9NS]+;128.0646:[C6H11NO2-H]+;129.0662:[C6H9NS+H]+H+;130.0643:[C6H9NS+2H]+H+;131.0498:[C5H9NOS]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;153.0668:[C7H11N2O2-2H]+;168.0799:[C8H13N2O2-H]+;169.0615:[C8H11NOS]+;170.0694:[C8H11NOS]+H+;170.0973:[C8H13N2O2]+H+;171.072:[C7H12N2O3-H]+;171.1018:[C8H16N2O2-H]+;172.073:[C7H12N2O3]+;188.1075:[C8H14N2O3+H]+H+;188.1253:[C8H14N2O3+H]+H+;206.1189:[C8H16N2O2S+H]+H+;215.1197:[C10H18N2OS]+H+;216.1032:[C9H15N2O2S]+H+;233.1292:[C10H20N2O2S]+H+;234.132:[C10H20N2O2S+H]+H+;243.1145:[C11H18N2O2S]+H+ UHFFFAOYSA QJUYPLNHRZTQLP 271.4049612275835 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;105.0457_5.2;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 44 67 385 385_CNP0257217 0.40950054648225975
0.7785352650858113 InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) 1530.0;1530.0;653.0;1225.0;1325.0;696.0;696.0;796.0;1773.0;1225.0;1629.0;1729.0;896.0;796.0;1248.0;713.0;1937.0;1773.0;708.0;708.0;808.0;908.0;1529.0;1629.0;1729.0;2037.0;1773.0;1573.0;1731.0;808.0;448.0;348.0;348.0;348.0;2039.0;1939.0;1585.0;1685.0;808.0;1225.0;1225.0;2068.0;1674.0;808.0;1574.0;1673.0;348.0;1685.0;2067.0;2167.0;360.0;1326.0 2 68.0498:[C][C][c][c][n];69.0567:[C][C][c][c][n];71.0363:[C][C]C(=[N])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C][C]C(=N[C])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C][C]c1[c]n[c][c]1;95.0621:[C][C]c1[c]n[c][c]1;96.0461:[C][C]C(=N[C][C])[O];97.0527:[C][C]C(=N[C][C])[O];103.0547:[C]([C]C(=[N])[O])[C][O];104.0582:[C]([C][C][O])C(=O)[O];105.0457:[C]([C]c1[c]n[c][c]1)[N];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C][C]=N[C])C(=O)[O];113.0357:[C]([C][C]=N[C])C(=O)[O];114.0556:[C]([C][C]=N[C])C(=O)[O];115.0587:[C]([C][C]=N[C])C(=O)[O];119.073:[c]([c])c1[c]c([C][C])[c]n1;120.0813:[c]([c])c1[c]c([C][C])[c]n1;121.0846:[c]([c])c1[c]c([C][C])[c]n1;122.0898:[C]([C]c1[c]n[c]c1[c])[N];123.056:[C]([C][c][c][n])N=C([C])[O];125.0715:[C]([C][c][c][n])N=C([C])[O];127.0487:[c]1[c][c]c(c([C][C])[c])[c][c]1;128.0646:[C]([C][C]=N[C][C])C(=O)[O];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C]C(=N[C])[O])C(=O)[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c(c([C][C][N])[c])[c][c]1;142.0728:[c]1[c][c]c(c([C][C][N])[c])[c][c]1;151.0515:[C]([C][C]=N[C][C][c][c])C(=O)[O];153.0668:[C]([C][C]=N[C][C][c][c])C(=O)[O];168.0799:[c]1[c][c]c2c([C][C]N=[C])[c]nc2[c]1;169.0615:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0694:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0973:[C]([C]C(=N[C][C][c][c][n])[O])[C][O];171.072:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1;171.1018:[c]1[c][c]c2c([C][C]N=[C])[c]nc2[c]1;172.073:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1;188.1075:[c]1[c][c]c([c][C][C]N=C([C][C])[O])[c][c]1;215.1197:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C]N=[C][C][C]C(=O)[O])[c][c]1;233.1292:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;234.132:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;243.1145:[c]1[c][c]c2c([C][C]N=[C][C][C]C(=O)[O])[c]nc2[c]1;244.0972:[c]1[c][c]c(c([C][C]N=C([C][C]C(=O)[O])[O])[c])[c][c]1 260.116092372 CNP0314489 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C4H6O3+H]+H+;105.0457:[C6H6N2-H]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;127.0487:[C10H9-2H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C11H9N2-H]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H10NO-H]+;171.1018:[C11H9N2+H]+H+;172.073:[C11H10NO]+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA FMXUSNAWMLGDCZ 270.6417765295771 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 52 67 385 385_CNP0314489 0.4421871060161683
0.777844752729682 InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17) 360.0;2548.0;448.0;2648.0;696.0;1225.0;1325.0;796.0;696.0;796.0;1773.0;1225.0;1772.0;1672.0;1572.0;1161.0;1224.0;1773.0;708.0;708.0;808.0;908.0;1672.0;1772.0;1773.0;1573.0;808.0;448.0;348.0;348.0;348.0;853.0;753.0;1529.0;1585.0;1685.0;765.0;665.0;2068.0;665.0;2168.0;765.0;1148.0;1303.0;1685.0;2067.0;2167.0 2 68.0498:[c]([c])[c]n[c];69.0567:[c]([c])[c]n[c];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:C([C])(=N[C][C])[O];86.0605:C([C])(=N[C][C])[O];87.0639:C([C])(=N[C][C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:c1([C])[c]n[c]c1[c];96.0461:C([C])(=N[C][C][c])[O];97.0527:C([C])(=N[C][C][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c][c][c]c([c]1)n[c];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:C([C])(=N[C]([C])[C]=O)[O];113.0357:C([C])(=N[C]([C])[C]=O)[O];114.0556:C([C])(=N[C]([C])[C]=O)[O];115.0587:C([C])(=N[C]([C])[C]=O)[O];119.073:[c]([c])c1c([c])c([C])[c]n1;120.0813:[c]([c])c1c([c])c([C])[c]n1;123.056:C([C])(=N[C][C][c][c][n])[O];125.0715:C([C])(=N[C][C][c][c][n])[O];128.0646:[C]([C])=N[C]([C])C(=O)O[C];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:C([C])(=N[C]C(=O)O[C])[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c2c([C][C])[c]nc2[c]1;142.0728:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0515:c1([C][C]C(=O)O[C])[c]n[c][c]1;153.0668:C([C])(=N[C]([C][c][c][n])[C]=O)[O];168.0799:[C]([C])=N[C]([C][c][c][n])C(=O)O[C];169.0615:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0694:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0973:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];171.072:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;171.1018:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];172.073:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;188.1075:[c]1[c][c]c2c([C][C][C]O[C])[c]nc2[c]1;215.1197:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C](C(=O)O[C])N=[C][C])[c][c]1;233.1292:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;234.132:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;243.1145:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][C])[c]nc2[c]1;244.0972:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][O])[c]nc2[c]1 260.116092372 CNP0071002 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H8NO2]+H+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C11H8NO-H]+;170.0694:[C11H8NO]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H8NO]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C11H8NO+H]+H+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA XZECNVJPYDPBAM 270.4017341074039 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 47 67 385 385_CNP0071002 0.4393463774653243
0.7699825030994732 InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3 1596.0;820.0;1013.0;405.0;1013.0;653.0;665.0;765.0;1013.0;1113.0;1213.0;1070.0;1551.0;1451.0;970.0;970.0;765.0;970.0;970.0;1070.0;1170.0;1551.0;1651.0;1170.0;970.0;1670.0;1570.0;708.0;1670.0;970.0;970.0;808.0;970.0;665.0;970.0;970.0;765.0;1070.0;1608.0;1170.0;1330.0;1496.0;1353.0;653.0;753.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]1([C][C][N][C]1)[O];86.0605:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];92.0581:[c]1[c][c]c([c][c]1)[N];94.0733:[C]([C])N1[C][C][C][C]1;95.0621:[C]([C])N1[C][C][C][C]1;96.0461:[C]1[C][C]([C]=O)[N][C]1;97.0527:[C]1[C][C]([C]=O)[N][C]1;104.0582:[c]1[c][c]c([c][c]1)[N][C];112.0402:[C]1([C][C]([C]=O)[N][C]1)[O];113.0357:[C]1([C][C]([C]=O)[N][C]1)[O];114.0556:[C]1([C][C]([C]=O)[N][C]1)[O];115.0587:[C]1([C][C]([C]=O)[N][C]1)[O];119.073:[c]1[c][c]c([c][c]1)N([C])[C];120.0813:[c]1[c][c]c([c][c]1)N([C])[C];123.056:[C]1[C][C](C([N][C])=O)[N][C]1;125.0715:[C]1[C][C](C([N][C])=O)[N][C]1;126.0428:C([C])([N][C]C([N][C])=O)=O;127.0487:C([C])([N][C]C([N][C])=O)=O;128.0646:C([C])(N1[C][C]([C][C]1)[O])=O;129.0662:C([C])([N][C]C([N][C])=O)=O;141.0662:[C]1([C][C](C([N][C])=O)[N][C]1)[O];142.0728:[C]1([C][C](C([N][C])=O)[N][C]1)[O];151.0515:[c]1[c][c]c(c([c]1)[O])N([C])[C]=O;153.0668:C([C])(N1[C][C][C][C]1C([N])=O)=O;168.0799:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;169.0615:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0694:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0973:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;171.072:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;171.1018:[C]([C])N1[C][C]([C][C]1C([N][C])=O)[O];172.073:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;188.1075:[c]1[c][c]c([c][c]1)N([C])C([C][C][C][C])=O;215.1197:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];216.1032:[c]1[c][c][c]c([c]1)O[C]2[C][C]([C]=O)N([C]2)[C][C];233.1292:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];234.132:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];243.1145:[c]1[c][c]c([c][c]1)N([C])C([C]2[C][C][C]N2C([C])=O)=O;244.0972:[c]1[c][c]c2c([c]1)O[C]3[C][C](C([N]2)=O)N([C]3)C([C])=O 260.116092372 CNP0014820 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C6H9NO2]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DGUPAIVSGOTCKF 267.668584688406 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 45 67 385 385_CNP0014820 0.4027956634335819
0.763991575028768 InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18) 613.0;360.0;708.0;405.0;708.0;696.0;653.0;753.0;1308.0;348.0;348.0;1058.0;1529.0;1629.0;2020.0;1060.0;753.0;1044.0;1044.0;1144.0;1244.0;1477.0;1639.0;696.0;1222.0;1322.0;1772.0;1977.0;1113.0;958.0;958.0;1496.0;1058.0;1596.0;1158.0;1213.0;1013.0;1170.0;653.0;753.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])([C])N=[C];69.0567:[C]([C])([C])N=[C];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([c])[O];86.0605:[C]([C])([C])N=[C][O];87.0639:[C]([C])([C])N=[C][O];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[c]([c][c])[c][c]n[C];95.0621:[c]([c][c])[c][c]n[C];96.0461:[c]([c])[c]n([C])c=O;97.0527:[C]([C])([C])N=C([c])[O];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C])N=C([c][c][O])[O];113.0357:[C]([C])N=C([c][c][O])[O];114.0556:[C]([C])N=C([c][c][O])[O];115.0587:[C]([C])N=C([c][c][O])[O];119.073:[c]1[c][c]c(c([c]1)n[C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];128.0646:[C]([C])([C])N=C([c][c][O])[O];141.0662:[C]([C])([C])N=C([c]c([n])=O)[O];142.0728:[C]([C])([C])N=C([c]c([n])=O)[O];151.0515:[c]([c])c1[c]c([c]c(n1[C])=O)[O];153.0668:[C]([C])([C])N=C([c]c([c][c])[O])[O];168.0799:[C]([C])([C])N=C(c([c])c(n[C])=O)[O];169.0615:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0694:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0973:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];171.072:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];171.1018:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];172.073:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];188.1075:[c]1[c][c]c([c][c]1)[c][c]C(=N[C]([C])[C])[O];215.1197:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];216.1032:[c]1[c][c]c([c][c]1)[c]c(C(=N[C]([C])[C])[O])c=O;233.1292:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];234.132:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];243.1145:[c]1[c][c]c2c([c]1)n([C])c(c([c]2)C(=N[C]([C])[C])[O])=O;244.0972:[c]1[c][c]c2c([c]1)nc(c(c2[O])C(=N[C]([C])[C])[O])=O 260.116092372 CNP0345938 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H5NO]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H4NO+H]+H+;97.0527:[C5H8NO-H]+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H6N+2H]+H+;120.0813:[C8H7N+2H]+H+;128.0646:[C6H9NO2]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H6NO2+2H]+H+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H11NO+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA VMLIMYHKBQUIGX 265.58596173113006 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 40 67 385 385_CNP0345938 0.39290232951796006
0.7572560524540893 InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3 1561.0;820.0;970.0;405.0;970.0;653.0;708.0;808.0;796.0;696.0;796.0;1608.0;1508.0;1170.0;1013.0;1013.0;1013.0;1013.0;1113.0;1213.0;1508.0;1608.0;1608.0;1170.0;970.0;665.0;970.0;970.0;765.0;1013.0;708.0;1013.0;1013.0;808.0;1113.0;1651.0;1213.0;1330.0;1496.0;1353.0;653.0;753.0 2 58.0657:[C][C][N][C];68.0498:[C]1[C][N][C][C]1;69.0567:[C]1[C][N][C][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:C([C])(N([C])[C])=O;86.0605:C([C])(N([C])[C])=O;87.0639:C([C])(N([C])[C])=O;91.0551:[c]1[c][c]c([c][c]1)[C];94.0733:[C]([C])N1[C][C][C][C]1;95.0621:[C]1([C][N][C][C]1)[N][C];96.0461:[C]1[C]N([C][C]1)[C]=O;97.0527:[C]1[C]N([C][C]1)[C]=O;112.0402:[C]1[C]N([C][C]1[O])[C]=O;113.0357:[C]1[C]N([C][C]1[O])[C]=O;114.0556:[C]1[C]N([C][C]1[O])[C]=O;115.0587:[C]1[C]N([C][C]1[O])[C]=O;119.073:[c]1[c][c]c([c][c]1)[C][N][C];120.0813:[c]1[c][c]c([c][c]1)[C][N][C];122.0898:[C]([C])N1[C][C]([C][C]1)[N][C];123.056:C([C])(N1[C][C]([C][C]1)[N])=O;125.0715:C([C])(N1[C][C]([C][C]1)[N])=O;128.0646:C([C])(N1[C][C][C]([C]1)[O])=O;141.0662:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;142.0728:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;151.0515:[c]1[c][c]c(c([c]1)[O])C([N][C])=O;153.0668:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;168.0799:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;169.0615:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0694:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0973:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;171.072:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;171.1018:[C]([C])N1[C][C]([C]([C]1)[O])N([C])[C]=O;172.073:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;188.1075:[c]1[c][c]c([c][c]1)C(N([C])[C]([C])[C][C])=O;215.1197:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];216.1032:[c]1[c][c]c(c([c]1)O[C]2[C]N([C][C]2)[C][C])[C]=O;233.1292:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;234.132:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;243.1145:[c]1[c][c]c([c][c]1)C(N([C])[C]2[C]N([C][C]2)C([C])=O)=O;244.0972:[c]1[c][c]c2c([c]1)O[C]3[C]N([C][C]3[N]C2=O)C([C])=O 260.116092372 CNP0016107 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;94.0733:[C6H9N-H]+;95.0621:[C5H9N2-2H]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;122.0898:[C7H12N2-2H]+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H9NO2]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA NUZPNMPBQNHOQR 263.2444958050295 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;122.0898_3.0;123.056_3.5;125.0715_6.9;128.0646_5.1;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0016107 0.40230274451551845
0.7506210764522 InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18) 1144.0;1144.0;1044.0;1113.0;1785.0;1773.0;1056.0;1256.0;1539.0;1673.0;1573.0;1573.0;1156.0;1056.0;796.0;1877.0;1977.0;2141.0;1056.0;796.0;696.0;1977.0;2077.0;1672.0;1772.0;1156.0;1056.0;2121.0;1156.0;1256.0;1672.0;1877.0;1013.0;1013.0;2241.0;1325.0;808.0;1101.0;1001.0;1001.0;808.0;753.0;1058.0;348.0;1396.0;1596.0;2167.0;360.0;460.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])[N][C][C];69.0567:[C]([C])[N][C][C];71.0363:[C]([C][C]=O)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[C]1[C][c][c][C][N]1;84.0446:[C]([C][C]=O)[N][C];86.0605:[C]([C][C]=O)[N][C];87.0639:[C]([C][C][O])[N][C];92.0581:[C]1[C][c][c][C]([C])[N]1;94.0733:[C]1[C][c][c][C]([C])[N]1;95.0621:[C]1[C][c]c([C][N]1)[n];96.0461:[C]([C])[N][C][C][C]=O;97.0527:[C]([C])[N][C][C][C]=O;103.0547:[C]([C]C(=O)[O])[N][C];104.0582:[C][C]c1[c]c([c])n[c]1;105.0457:[C]([C]c1[c][c]n[c]1)[N];112.0402:[C]([C]C(=O)[O])[c]n[c];113.0357:[c]1[c][c][c]c2[c][c]nc12;114.0556:[C]([C])[N][C][C]C(=O)[O];115.0587:[C]([C])[N][C][C]C(=O)[O];119.073:[C][C]c1c([c])c([c])n[c]1;120.0813:[C][C]c1c([c])c([c])n[c]1;121.0846:[C]1[C]c2[c][c]nc2[C][N]1;122.0898:[C]1[C]c2[c][c]nc2[C][N]1;126.0428:[c]1[c][c][c]c2c([C])[c]nc12;127.0487:[c]1[c][c][c]c2c([C])[c]nc12;128.0646:[C]([C]C(=O)[O])([c][c])[N][C];129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]1[C]c2[c]c([c])nc2[C][N]1;131.0804:[c]([c])c1c([c])c([C][C])[c]n1;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];153.0668:[C]1[C][c]c([C]([C]C(=O)[O])[N]1)[n];168.0799:[c]1[c][c][c]c2c3[C][C][N][C]c3nc12;169.0615:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];170.0694:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];171.072:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];171.1018:[c]1[c][c][c]c2c3[C][C][N][C]c3nc12;172.073:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];188.1075:[c]1[c]c([c]c2c([C][C])c([C])nc12)O[C];215.1197:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1032:[c]1[c]c([c]c2c([C])c([C][C][C][O])nc12)O[C];233.1292:[c]1[c]c([c]c2c([C])c([C]([C][C][O])[N])nc12)O[C];234.132:[C]1[C]c2c([c][c]O[C])c([c])nc2[C]([C][C][O])[N]1;243.1145:[c]1[c]c([c]c2c3[C][C][N][C]([C][C]=O)c3nc12)O[C];244.0972:[c]1[c]c([c]c2c3[C][C][N][C]([C]C(=O)[O])c3nc12)[O] 260.116092372 CNP0274959 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H6N-2H]+;84.0446:[C4H5NO]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C5H7N2]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C5H5NO2]+H+;113.0357:[C8H3N]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H7N2+H]+H+;122.0898:[C7H7N2+2H]+H+;126.0428:[C9H5N-H]+;127.0487:[C9H5N]+;128.0646:[C6H7NO2+2H]+H+;129.0662:[C9H5N+H]+H+;130.0643:[C9H5N+2H]+H+;131.0498:[C8H8N2-H]+;131.0804:[C9H8N]+H+;141.0662:[C10H7N]+;142.0728:[C10H7N]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H10N2O2-H]+;168.0799:[C11H9N2-H]+;169.0615:[C11H8NO-H]+;170.0694:[C11H8NO]+;171.072:[C11H8NO]+H+;171.1018:[C11H9N2+H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WGEZCJVHMGEZOR 260.937982827503 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 49 67 385 385_CNP0274959 0.3986373020587231
0.7332450751955737 InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3 468.0;843.0;1354.0;448.0;1254.0;859.0;696.0;796.0;611.0;1309.0;511.0;611.0;1509.0;1201.0;2099.0;1999.0;1061.0;1309.0;959.0;1509.0;1999.0;958.0;2199.0;1058.0;1059.0;1113.0;1013.0;1266.0;1001.0;1001.0;1156.0;1056.0;1439.0;1044.0;1044.0;1539.0;1144.0;1091.0;696.0;1191.0;1124.0;1291.0;1303.0;1236.0;653.0;753.0 2 58.0657:[C]([C])([C])[n];68.0498:[C]([C])([C])n[c];69.0567:[C]([C])([C])n[c];71.0363:[C]([C])nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])([C])nc=O;85.0402:[C]([C])n(c=O)[n];86.0605:[C]([C])([C])nc=O;87.0639:[C]([C])([C])nc=O;91.0551:[c]1[c][c]c([c][c]1)[c];95.0621:[C]([C])([C])nn[c][C];96.0461:[C]([C])([C])nc([c])=O;97.0527:[C]([C])([C])nc([c])=O;98.0479:[C]([C])([C])n(c=O)[n];103.0547:[c]1[c][c]c([c][c]1)[c][C];104.0582:[c]1[c][c]c([c][c]1)[c][n];105.0707:[c]1[c][c]c([c][c]1)[c][C];112.0402:c([C]C(=O)O[C])([c])[n];113.0357:[c]([C]C(=O)O[C])n[n];114.0556:c([C]C(=O)O[C])([c])[n];115.0587:[c]([C]C(=O)O[C])n[n];119.073:[c]1[c][c]c([c][c]1)c([C])[n];123.056:[C]([C])([C])nn[c][C][C]=O;125.0715:[C]([C])([C])nn[c][C][C]=O;131.0498:[c]1[c][c]c(c([c]1)c=O)[c][C];141.0662:[C]([C])nn[c][C]C(=O)O[C];142.0728:[C]([C])nn[c][C]C(=O)O[C];151.0515:[C]([C])([C])n(c=O)n[c][C][C]=O;153.0668:[C]([C])([C])n(c=O)n[c][C][C]=O;168.0799:[C]([C])([C])n(c=O)n[c][C][C]O[C];169.0615:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0694:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0973:[C]([C])([C])n(c=O)n[c][C][C]O[C];171.072:[C]([C])n(c=O)n[c][C]C(=O)O[C];171.1018:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])n[c]2;172.073:[c]1[c][c]c2c([c]1)c(n([C][C])n[c]2)=O;187.1238:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];188.1075:[c]1[c][c]c(c([c]1)c(n[C]([C])[C])=O)[c][C];188.1253:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];215.1197:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C])=O;216.1032:[c]1[c][c]c(c([c]1)c(n[C]([C])[C])=O)[c][C][C]=O;233.1292:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];234.132:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];243.1145:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C]O[C])=O;244.0972:[c]1[c][c]c2c([c]1)c(n([C][C])nc2[C]C(=O)O[C])=O 260.116092372 CNP0399999 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;95.0621:[C5H9N2-2H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;98.0479:[C4H7N2O-H]+;103.0547:[C8H6]+H+;104.0582:[C7H4N+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C4H5N2O2]+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C4H5N2O2+H]+H+;119.073:[C8H6N+2H]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;131.0498:[C9H6O]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C11H11N2]+;172.073:[C10H8N2O]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H13N2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA FTWSOKFPLTVJKV 254.89757327899636 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;95.0621_4.1;96.0461_3.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;123.056_3.5;125.0715_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 46 67 385 385_CNP0399999 0.3862916131924607
0.732780317081625 InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3 1101.0;1213.0;1113.0;1013.0;1785.0;1572.0;1056.0;1013.0;1013.0;1529.0;1629.0;1729.0;1268.0;1168.0;1201.0;1572.0;1934.0;1890.0;448.0;348.0;348.0;1529.0;1629.0;1729.0;2034.0;1990.0;908.0;808.0;1324.0;708.0;808.0;1574.0;908.0;765.0;665.0;1889.0;1325.0;1213.0;2036.0;1013.0;1070.0;1225.0;1890.0;1989.0;1990.0;765.0;1786.0;665.0;765.0;820.0;460.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])[N][C][C];69.0567:[C]([C])[N][C][C];71.0363:[C]([C])[N][C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([C])[c]n[c][c]1;84.0446:[C]([C])N([C])[C]=O;86.0605:[C]([C])[N][C][C][O];87.0639:[C]([C])[N][C][C][O];92.0581:[C][C]c1[c]n[c][c]1;94.0733:[C][C]c1[c]n[c][c]1;95.0621:[C][C]c1[c]n[c][c]1;96.0461:[C]([C])N([C][C])[C]=O;97.0527:[C]([C])N([C][C])[C]=O;103.0547:[C]([C])[N]C(=O)O[C];104.0582:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];112.0402:[C]([C][c][c])[N]C(=O)[O];113.0357:[C]([C])N1[C][C]OC1=O;114.0556:[C]([C])N1[C][C]OC1=O;115.0587:[C]([C])N1[C][C]OC1=O;119.073:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];122.0898:[C]([C]c1[c]nc([c])[c]1)[N];125.0715:[C]([C][c][c][n])[N][C][C][O];126.0428:[c]1[c][c][c]c2c([C])[c]nc12;127.0487:[c]1[c][c][c]c2c([C])[c]nc12;128.0646:[C]([C][c])N1[C][C]OC1=O;129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[c]1[c]c([c]c([c][c])[c]1)O[C];131.0804:[c]1[c][c][c]c2c([C])[c]nc12;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];153.0668:[C]([C][c][c][n])N1[C][C]OC1=O;168.0799:[c]1[c][c][c]c2c([C][C][N][C])[c]nc12;171.072:[c]1[c]c([c]c(c([C][C][N])[c])[c]1)O[C];171.1018:[c]1[c][c][c]c2c([C][C][N][C])[c]nc12;172.073:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];187.1238:[c]1[c][c][c]c2c([C][C][N][C][C])[c]nc12;188.1075:[c]1[c]c([c]c([c][C][C][N][C][C])[c]1)O[C];205.1352:[C]([C]c1[c]nc([c])c1[c][c]O[C])[N][C][C];206.1189:[c]1[c]c([c]c([c][C][C][N][C][C][O])[c]1)O[C];215.1197:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];216.1032:[c]1[c][c][c]c(c([C][C]N2[C][C]OC2=O)[c])[c]1;233.1292:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];234.132:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];243.1145:[c]1[c]c([c]c2c([C][C]N([C][C])[C]=O)[c]nc12)O[C];244.0972:[c]1[c]c([c]c2c([C][C]N3[C][C]OC3=O)[c]nc12)[O] 260.116092372 CNP0363395 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H4NO]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H4N]+;84.0446:[C4H6NO]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C5H5NO2]+H+;113.0357:[C5H8NO2-H]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;125.0715:[C6H10N2O-H]+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H6N]+H+;130.0643:[C9H6N+H]+H+;131.0498:[C9H7O]+;131.0804:[C9H6N+2H]+H+;141.0662:[C10H8N-H]+;142.0728:[C10H8N]+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C11H10N2-2H]+;171.072:[C11H11NO-2H]+;171.1018:[C11H10N2]+H+;172.073:[C10H9N2O-H]+;187.1238:[C12H12N2+2H]+H+;188.1075:[C12H14NO]+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA AKBXFRVVQCIDHE 254.73600967711928 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 51 67 385 385_CNP0363395 0.39103361561926575
0.7315726128471606 InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19) 1061.0;360.0;708.0;448.0;708.0;696.0;1225.0;1325.0;796.0;348.0;348.0;1773.0;1225.0;1584.0;1584.0;1672.0;1572.0;1573.0;1573.0;1773.0;1530.0;796.0;1673.0;1773.0;896.0;796.0;1630.0;696.0;796.0;896.0;1838.0;1938.0;1529.0;1685.0;1685.0;1225.0;1225.0;1585.0;1673.0;961.0;1673.0;1685.0;1148.0;1785.0;1325.0;348.0;2067.0;2167.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])N=[C][C];69.0567:[C]([C])N=[C][C];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([C])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])([C][c])N=[C][C];95.0621:[C]([C])([C][c])N=[C][C];96.0461:[C]([C][c])N=C([C])[O];97.0527:[C]([C][c])N=C([C])[O];103.0547:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c]c([c])c([c]1)[n];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C])[C][c][c]C(=O)[O];113.0357:[c]1[c][c]c2[c][c]nc2[c]1;119.073:[c]1[c][c]c([c][C])c([c]1)[n];120.0813:[c]1[c][c]c([c][C])c([c]1)[n];126.0428:[c]1[c][c]c2c([C])[c]nc2[c]1;127.0487:[c]1[c][c]c2c([C])[c]nc2[c]1;128.0646:[C]([C])[C][c]c(C(=O)[O])[n];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[C]([C])([C][c]c(C(=O)[O])[n])[N];142.0728:[C]([C])([C][c]c(C(=O)[O])[n])[N];151.0515:[C]([C])[C]c1[c][c]nc1C(=O)[O];153.0668:[C]([C])([C][c][c]C(=O)[O])N=[C][C];168.0799:[C]([C])([C][c]c(C(=O)[O])[n])N=[C][C];169.0615:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0694:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0973:[c]1[c][c]c([c][C][C]([C])N=[C][C])[c][c]1;171.072:[C]([C][c]c(C(=O)[O])[n])N=C([C])[O];171.1018:[c]1[c][c]c2c([C][C]([C])[N])[c]nc2[c]1;172.073:[c]1[c][c]c([c][C][C]N=C([C])[O])[c][c]1;187.1238:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];188.1075:[c]1[c][c]c2c([C][C][C])c([C][O])nc2[c]1;188.1253:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];205.1352:[c]1[c][c]c([c][C][C]([C])N=C([C])[O])c([c]1)[n];215.1197:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1292:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;234.132:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;243.1145:[c]1[c][c]c2c([C][C]([C])N=[C][C])c(C(=O)[O])nc2[c]1;244.0972:[c]1[c][c]c2c([C][C]N=C([C])[O])c(C(=O)[O])nc2[c]1 260.116092372 CNP0360934 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C8H6]+H+;104.0582:[C7H5N]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C6H7O2]+H+;113.0357:[C8H4N-H]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H6N]+H+;130.0643:[C9H6N+H]+H+;131.0804:[C9H6N+2H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C12H12N]+;171.072:[C7H9N2O3+H]+H+;171.1018:[C11H11N2]+;172.073:[C11H11NO-H]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H12NO+H]+H+;188.1253:[C12H13N2+2H]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA JCOKHKWSBDTOOB 254.31617613303212 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0360934 0.4054533679750766
0.7194489721974355 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17) 360.0;2448.0;405.0;2548.0;696.0;1225.0;1325.0;1456.0;1356.0;1456.0;1773.0;1572.0;1772.0;1937.0;1573.0;1530.0;1573.0;1530.0;713.0;1325.0;708.0;708.0;808.0;908.0;1224.0;1324.0;1629.0;1573.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1685.0;1585.0;1685.0;1530.0;1530.0;2068.0;1630.0;2168.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:c1([c])[c][c]n([C])[c]1;94.0733:c1([c])[c][c]n([C])[c]1;95.0621:[c]([c][c])[c][c]n[C];96.0461:[C]([C])N=C([c][c])[O];97.0404:[c]([c]n[C])C(=[N])[O];97.0527:[C]([C])N=C([c][c])[O];98.0479:[c]([c]n[C])C(=[N])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c]1[c][c][c]c([c]1)n([C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];123.056:c1([c]n([C])[c][c]1)C(=[N])[O];125.0715:[C]([C])N=C([c][c]n[C])[O];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0643:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0662:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];142.0728:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];151.0515:[C]([C])([C]=O)N=C([c][c]n[C])[O];153.0668:[C]([C])([C]=O)N=C([c][c]n[C])[O];168.0799:[C]([C])(C(=O)O[C])N=[C][c][c]n[C];169.0615:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0694:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0973:[C]([C])([C]O[C])N=C([c][c]n[C])[O];171.072:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];171.1018:[C]([C])([C]O[C])N=C([c][c]n[C])[O];172.073:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=[N])[O];215.1197:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C]([C])[C])[O];216.1032:[c]1[c][c]c(c([c])[C]=N[C]([C])C(=O)O[C])[c][c]1;233.1292:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];234.132:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];243.1145:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c][c]c2c([c]nc2[c]1)C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0270702 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0404:[C4H5N2O]+;97.0527:[C5H6NO]+H+;98.0479:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;123.056:[C6H5N2O+H]+H+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA SLCBEXWPVMWHLJ 250.10164174956253 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0270702 0.3905811912576765
0.7149471264676436 InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19) 1061.0;360.0;653.0;1225.0;1325.0;1936.0;696.0;1530.0;653.0;753.0;1325.0;1572.0;1772.0;1530.0;853.0;1530.0;713.0;1326.0;708.0;708.0;808.0;908.0;1672.0;1772.0;1629.0;1573.0;765.0;448.0;348.0;348.0;348.0;973.0;1073.0;1785.0;1585.0;808.0;2549.0;1325.0;2068.0;1225.0;808.0;405.0;348.0;2067.0;2167.0 2 58.0657:[C][C][C][N];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]([c][c][c][c])[c];84.0446:[C][C][C]N=[C][O];85.0402:C([C]n[c])(=[N])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c]c([c])[c]n1[C];94.0733:[c]1[c]c([c])[c]n1[C];97.0404:[c]([c])n[C]C(=[N])[O];97.0527:[C][C][C]N=C([C])[O];98.0479:[c]([c])n[C]C(=[N])[O];103.0547:[C]([C][C][N])C(=O)[O];104.0582:[c]1[c][c]c([c][c])[c][c]1;112.0402:[C]([C][C]N=[C])C(=O)[O];113.0357:[C]([C][C]N=[C])C(=O)[O];114.0556:[C]([C][C]N=[C])C(=O)[O];115.0587:[C]([C][C]N=[C])C(=O)[O];119.073:[c]([c])c1c([c])[c][c]n1[C];120.0813:[c]([c])c1c([c])[c][c]n1[C];123.056:[c]1[c][c][c]n1[C]C(=[N])[O];125.0715:[C]([C])N=C([C]n[c][c])[O];128.0646:[C]([C][C]N=[C][C])C(=O)[O];129.0662:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0643:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C][C]N=[C][O])C(=O)[O];131.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0662:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;142.0728:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;151.0515:[C]([C][C]N=[C][C]n[c])C(=O)[O];153.0668:[C]([C][C]N=[C][C]n[c])C(=O)[O];168.0799:[c]1[c][c]c2[c][c]n([C][C]=N[C])c2[c]1;169.0615:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0694:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0973:[C]([C][C]N=C([C]n[c][c])[O])[C][O];171.072:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];171.1018:[c]1[c][c]c2[c][c]n([C][C]=N[C])c2[c]1;172.073:[c]1[c][c]c2[c][c]n([C]C(=[N])[O])c2[c]1;215.1197:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;233.1292:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];234.132:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];243.1145:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C]C(=O)[O])c2[c]1 260.116092372 CNP0396898 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;97.0404:[C4H5N2O]+;97.0527:[C5H9NO-2H]+;98.0479:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C8H6+H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H5N2O+H]+H+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C11H9N2-H]+;169.0615:[C7H10N2O3-H]+;170.0694:[C7H11N2O3-H]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H11N2O3]+;171.1018:[C11H9N2+H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H14N2O]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA UZJHKVVBDHHAQP 248.53666764933516 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4 45 67 385 385_CNP0396898 0.38780794698072263
0.7103725707799838 InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) 360.0;2034.0;448.0;305.0;305.0;405.0;1001.0;1101.0;1201.0;610.0;1113.0;1013.0;1201.0;2342.0;1101.0;1353.0;958.0;958.0;1058.0;1158.0;2342.0;2077.0;1058.0;970.0;1070.0;865.0;610.0;610.0;1248.0;853.0;1596.0;1201.0;753.0;1861.0;1466.0;970.0;753.0;610.0;710.0 2 68.0498:[c]([c])c([c])[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]([C])[C]C(=[N])[O];86.0605:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];92.0581:[c]1[c][c][c]c([c]1)[N];94.0733:[C]([C])[C]([C][C])[C]=[N];95.0621:[C]([C])[C]([C][C])[C]=[N];96.0461:[C]([C])[C]([C])C(=[N])[O];97.0404:[c]([c])[c][N]C([N])=O;97.0527:[C]([C])[C]([C])C(=[N])[O];104.0582:[c]1[c][c][c]c([c]1)[N][C];112.0402:[C]([C])[C](C(=[N])[O])[C]=O;113.0357:[C]([C])[C](C(=[N])[O])[C]=O;114.0556:[C]([C])[C](C(=[N])[O])[C]=O;115.0587:[C]([C])[C](C(=[N])[O])[C]=O;123.056:[c]([c])c([c][c])[N]C([N])=O;126.0428:[c]([c])[c][N]C(N=[C][O])=O;128.0646:[C]([C])C([C])(C(=[N])[O])[C]=O;151.0515:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;153.0668:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;168.0799:[C]([C])C1([C][C])[C]=NC([N]C1=O)=O;169.0615:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0694:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0973:[C]([C])C1([C][C])C(=NC([N][C]1)=O)[O];171.072:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];171.1018:[C]([C])[C]([C][C])[C][N]c1[c][c][c][c][c]1;172.073:[C]([C])[C]([C])C([N]c1[c][c][c][c][c]1)=O;188.1075:[C]([C])[C]([C][C])C([N]c1[c][c][c][c][c]1)=O;205.1352:[C]([C])C([C][C])([C][O])[C][N]c1[c][c][c][c][c]1;206.1189:[C]([C])C([C])([C][O])C([N]c1[c][c][c][c][c]1)=O;215.1197:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;216.1032:[C]([C])[C]([C][C])C(N(c1[c][c][c][c][c]1)[C]=O)=O;233.1292:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;234.132:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;243.1145:[C]([C])C1([C][C])[C]=NC(N(c2[c][c][c][c][c]2)C1=O)=O;244.0972:[C]([C])C1([C])C(=NC(N(c2[c][c][c][c][c]2)C1=O)=O)[O] 260.116092372 CNP0071236 C14H16N2O3 68.0498:[C4H3N+2H]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H8NO-2H]+;97.0404:[C4H2N2O+2H]+H+;97.0527:[C5H8NO-H]+;104.0582:[C7H5N]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;123.056:[C6H4N2O+2H]+H+;126.0428:[C5H3N2O2+2H]+H+;128.0646:[C6H8NO2+H]+H+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H8N2O3+2H]+H+;171.1018:[C12H15N-2H]+;172.073:[C11H12NO-2H]+;188.1075:[C12H15NO-H]+;205.1352:[C13H16NO+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ILORKHQGIMGDFN 246.94641742732975 68.0498_29.3;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;126.0428_40.0;128.0646_5.1;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0071236 0.395122196996853
0.7063584675764472 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17) 843.0;1836.0;405.0;1936.0;665.0;1673.0;1324.0;2650.0;1248.0;1048.0;1048.0;1773.0;1224.0;1324.0;1936.0;1572.0;1572.0;305.0;1324.0;1291.0;853.0;1091.0;1091.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;1148.0;1048.0;1684.0;1967.0;1224.0;1324.0;1674.0;405.0;1191.0;1291.0;1303.0;1969.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])([C]=O)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c][c]c([c])[c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c][c]c([c])[c]1;92.0581:[c]1[c][c]c([c])n1[C];94.0733:[c]1[c][c]c([c])n1[C];95.0621:[c]([c])[c]n([C])[c][c];96.0461:[C]([C])[N]C([c][c])=O;97.0527:[C]([C])[N]C([c][c])=O;103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c]c([c])c([c])n1[C];112.0402:[C]([C])(C(=O)O[C])[N][C];113.0357:[c]1[c][c][c]c2[c][c]nc12;114.0556:[C]([C])(C(=O)O[C])[N][C];115.0587:[C]([C])(C(=O)O[C])[N][C];119.073:[c]([c])c1c([c][c]n1[C])[c];120.0813:[c]([c])c1c([c][c]n1[C])[c];128.0646:[C]([C])(C(=O)O[C])[N][C][c];129.0662:[c]1[c][c][c]c2[c][c]n([C])c12;130.0643:[c]1[c][c][c]c2[c][c]n([C])c12;131.0498:[C]([C])(C(=O)O[C])[N][C]=O;131.0804:[c]1[c][c][c]c2[c][c]n([C])c12;141.0662:[c]1[c]c([c]c2[c][c]n([C])c12)[C];142.0728:[c]1[c]c([c]c2[c][c]n([C])c12)[C];151.0515:[c][c]c([c])C([N][C]([C])[C]=O)=O;153.0668:[C]([C])(C(=O)O[C])[N][C]c([c])[c];169.0615:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;170.0694:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;171.072:[c]1[c]c([c]c([c][c])[c]1)C([N][C][C])=O;172.073:[c]1[c]c([c]c2[c][c]n([C])c12)C([N])=O;187.1238:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];188.1253:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];215.1197:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])[C]=O;216.1032:[c]1[c]c([c]c([c][c])[c]1)[C][N][C]([C])C(=O)O[C];233.1292:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];234.132:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];243.1145:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])C(=O)O[C];244.0972:[c]1[c]c([c]c2[c][c]nc12)C([N][C]([C])C(=O)O[C])=O 260.116092372 CNP0397970 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H8NO-2H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H8NO2]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H8NO2-2H]+;113.0357:[C8H5N-2H]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H8N-H]+;142.0728:[C10H8N]+;151.0515:[C8H7NO2+H]+H+;153.0668:[C8H10NO2]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;187.1238:[C12H13N2+H]+H+;188.1253:[C12H13N2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HKBXWIUPOHQYKX 245.55099698730837 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;187.1238_13.1;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 44 67 385 385_CNP0397970 0.3827194023186762
0.6765481797974203 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17) 360.0;1836.0;405.0;1936.0;696.0;1673.0;1324.0;2650.0;1456.0;1356.0;1456.0;1773.0;1224.0;1324.0;1936.0;1572.0;1572.0;713.0;1324.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1584.0;1784.0;1224.0;1324.0;1674.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c]([c])[c][c][c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c][c]c([c])[c]1;92.0581:[c]1[c][c]c([c])n1[C];94.0733:[c]1[c][c]c([c])n1[C];95.0621:[c]([c])[c]n([C])[c][c];96.0461:[C]([C])N=C([c][c])[O];97.0527:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]([c])c1[c][c][c]n1[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c][c][c]c1[c][c][c]n1[C];120.0813:[c][c][c]c1[c][c][c]n1[C];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c][c]c2c([c][c]n2[C])[c]1;130.0643:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.0662:[c]1[c][c]c2c([c][c]n2[C])c1[C];142.0728:[c]1[c][c]c2c([c][c]n2[C])c1[C];151.0515:[c]([c])[c][C]=N[C]([C])C(=O)O[C];153.0668:[c]([c])[c][C]=N[C]([C])C(=O)O[C];169.0615:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];170.0694:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];171.072:[c]1[c][c][c]c([c][c])c1C(=N[C][C])[O];172.073:[c]1[c][c]c2c([c][c]n2[C])c1C(=[N])[O];215.1197:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C]([C])[C])[O];216.1032:[c]1[c][c][c]c([c][c])c1[C]=N[C]([C])C(=O)O[C];233.1292:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];234.132:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];243.1145:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c][c]c2c([c][c]n2)c1C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0398181 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8NO2+2H]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ABFTWPHMGIDRRF 235.1880634052509 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0398181 0.38094723466417085
0.6762998750439709 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17) 360.0;1836.0;405.0;1936.0;696.0;1673.0;1324.0;2650.0;1456.0;1356.0;1456.0;1773.0;1224.0;1324.0;2549.0;1572.0;1572.0;713.0;1324.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1584.0;1784.0;1224.0;1324.0;1674.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c][c]c([c])[c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c]c([c])[c][c][c]1;92.0581:[c]1[c]c([c])[c]n1[C];94.0733:[c]1[c]c([c])[c]n1[C];95.0621:[c][c][c][c][c]n[C];96.0461:[C]([C])N=C([c][c])[O];97.0527:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c]c([c])c([c])n1[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c][c]c1[c][c]n([C])c1[c];120.0813:[c][c]c1[c][c]n([C])c1[c];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c]c2[c][c]n([C])c2[c][c]1;130.0643:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c]c2[c][c]n([C])c2[c][c]1;141.0662:[c]1[c]c2[c][c]n([C])c2[c]c1[C];142.0728:[c]1[c]c2[c][c]n([C])c2[c]c1[C];151.0515:[C]([C])(C(=O)O[C])N=[C]c([c])[c];153.0668:[C]([C])(C(=O)O[C])N=[C]c([c])[c];169.0615:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];170.0694:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];171.072:[c]1[c]c([c][c])[c][c]c1C(=N[C][C])[O];172.073:[c]1[c]c2[c][c]n([C])c2[c]c1C(=[N])[O];215.1197:[c]1[c]c2[c][c]n([C])c2[c]c1C(=N[C]([C])[C])[O];216.1032:[c]1[c]c([c][c])[c][c]c1[C]=N[C]([C])C(=O)O[C];233.1292:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];234.132:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];243.1145:[c]1[c]c2[c][c]n([C])c2[c]c1[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c]c2[c][c]nc2[c]c1C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0273154 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8NO2+2H]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DQWFJNAWNMQMHJ 235.1017453633997 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0273154 0.3819495323471913
0.6468038975107263 InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2 1156.0;820.0;1268.0;305.0;1168.0;448.0;360.0;360.0;460.0;896.0;348.0;348.0;2045.0;1945.0;708.0;808.0;708.0;808.0;908.0;1056.0;1156.0;1455.0;1355.0;1355.0;1455.0;1455.0;1156.0;1256.0;665.0;348.0;360.0;765.0;865.0;1280.0;1168.0;1268.0;2152.0;2680.0;1661.0;1761.0;1725.0;2144.0 2 58.0657:[C]([C])([C])[N];68.0498:C([C])([C])([C])[N];69.0567:C([C])([C])([C])[N];71.0363:[C]1([C]O[C]1)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:c1([c][c]on1)[C];86.0605:C1([C])([C]O[C]1)[N];87.0639:C1([C])([C]O[C]1)[N];94.0733:[c]([c])[C]C([C])([C])[N];95.0621:[c]([c])[C]C([C])([C])[N];96.0461:c1([c]c([C])on1)[C];97.0527:c1([c]c([C])on1)[C];112.0402:c1([c]c([C][O])on1)[C];113.0357:c1([c]c([C][O])on1)[C];114.0556:c1([c]c([C][O])on1)[C];123.056:c1([c][c]on1)[C][C]([C])[N];125.0715:c1([c][c]on1)[C][C]([C])[N];127.0487:[c]([C]C1([C]O[C]1)[N])no;128.0646:[c]([C]C1([C]O[C]1)[N])no;129.0662:[c]([C]C1([C]O[C]1)[N])no;130.0643:[c]([C]C1([C]O[C]1)[N])no;131.0498:[c]1[c][c][c]c([c]1)O[C][c][c];141.0662:c1([c][c]on1)[C][C]([C][O])[N];142.0728:c1([c][c]on1)[C][C]([C][O])[N];151.0515:c1([c]c([C])on1)[C][C]2[C]O[C]2;153.0668:c1([c][c]on1)[C]C2([C]O[C]2)[N];168.0799:c1([c]c([C])on1)[C]C2([C]O[C]2)[N];169.0615:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0694:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0973:c1([c]c([C][O])on1)[C]C([C])([C])[N];171.072:c1([c]c([C][O])on1)[C][C]([C][O])[N];172.073:c1([c]c([C][O])on1)[C][C]([C][O])[N];188.1075:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C][N];206.1189:[c]([c])c([c])O[C][c][c][c][C]C1([C]O[C]1)[N];215.1197:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;216.1032:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;233.1292:[c]1[c][c][c]c([c]1)O[C]c([c][c][C][C]2[C]O[C]2)o;234.132:[c]([c])c([c][c])O[C]c1[c]c([C]C([C])([C])[N])no1;243.1145:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C]C([C])([C])[N])no2;244.0972:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C][C]3[C]O[C]3)no2 260.116092372 CNP0015274 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H6NO-H]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H3NO+2H]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C5H5NO2+H]+H+;114.0556:[C5H5NO2+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C6H7N2O2+2H]+H+;151.0515:[C8H9NO2]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;169.0615:[C8H9NO3+H]+H+;170.0694:[C8H9NO3+2H]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H12NO+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C14H14O2]+H+;216.1032:[C14H14O2+H]+H+;233.1292:[C14H14O3+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C14H13NO3]+H+ UHFFFAOYSA LWKUDXRZXANQIB 224.8480752753865 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;114.0556_118.6;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0015274 0.36952320788898935
0.6462994773650879 InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3 1191.0;360.0;1967.0;405.0;1967.0;448.0;348.0;348.0;448.0;1224.0;1324.0;1325.0;2543.0;1573.0;1573.0;1673.0;1219.0;696.0;796.0;896.0;1767.0;2443.0;2643.0;1573.0;1573.0;1673.0;1773.0;1630.0;896.0;1572.0;1585.0;908.0;653.0;708.0;1291.0;708.0;1962.0;808.0;1904.0;2680.0;1916.0;1661.0;2067.0;2167.0 2 58.0657:N([C])([C])[C];68.0498:[C]([c])N([C])[C];69.0567:[C]([c])N([C])[C];71.0363:N([C])([C])[C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:C([c])(N([C])[C])=O;86.0605:C([c])(N([C])[C])=O;91.0551:[c]1[c][c][c]c([c]1)-[c];92.0581:[c]([c])c([c][c])-[c][n];96.0461:[c][c]C(N([C])[C])=O;97.0527:[c][c]C(N([C])[C])=O;103.0547:[c]1[c][c][c]c([c]1)-[c][c];104.0582:[c]1[c][c][c]c([c]1)-[c][n];112.0402:[C]([C])(c1[c][c]no1)[O];113.0357:[C]([C])(c1[c][c]no1)[O];114.0556:[C]([C])(c1[c][c]no1)[O];115.0587:[c]([c]C(N([C])[C])=O)o;123.056:c(-[c])([c]C(N([C])[C])=O)[n];125.0715:c(-[c])([c]C(N([C])[C])=O)[n];126.0428:[c]([c]C(N([C])[C])=O)o[n];127.0487:[c]([c]C(N([C])[C])=O)o[n];128.0646:[c]([c]C(N([C])[C])=O)o[n];129.0662:[c]([c]C(N([C])[C])=O)o[n];131.0498:[c]1[c][c][c]c([c]1)-[c][c][C]=O;141.0662:[c]1c([c]on1)C(N([C])[C])=O;151.0515:c1(-[c])c([c]on1)C(N([C])[C])=O;153.0668:[C]([C])c([c]C(N([C])[C])=O)o[n];168.0799:[C]([C])c1c([c]no1)C(N([C])[C])=O;169.0615:[C]([C])(c1c([c]no1)C([N][C])=O)[O];170.0694:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;170.0973:[C]([C])(c1c([c]no1)[C]N([C])[C])[O];171.072:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;171.1018:[c]1[c][c][c]c([c]1)-c([c][C]N([C])[C])[n];172.073:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;188.1075:[c]1[c][c][c]c([c]1)-[c]c([c])C(N([C])[C])=O;206.1189:[c]([c])c([c])-[c]c([c][C]([C])[O])C(N([C])[C])=O;215.1197:[c]1[c][c][c]c([c]1)-[c]c([c][C][C])C(N([C])[C])=O;216.1032:[c]1[c][c][c]c([c]1)-[c]c([c][C]([C])[O])C([N][C])=O;233.1292:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];234.132:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];243.1145:[c]1[c][c][c]c([c]1)-c2c(c([C][C])on2)C(N([C])[C])=O;244.0972:[c]1[c][c][c]c([c]1)-c2c(c([C]([C])[O])on2)C([N][C])=O 260.116092372 CNP0017307 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H6NO-H]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C8H5+H]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C5H5NO2+H]+H+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C5H6NO2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C5H6N2O2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H6N2O2+2H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H8N2O3]+H+;170.0694:[C11H8NO]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C11H8NO]+H+;171.1018:[C11H11N2]+;172.073:[C11H8NO+H]+H+;188.1075:[C12H11NO+2H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C14H14NO+2H]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DZFNJISHXKDZEC 224.67272398373007 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 44 67 385 385_CNP0017307 0.36472167946746314
0.6451742878039208 InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3 1478.0;843.0;2341.0;448.0;1013.0;653.0;753.0;1321.0;970.0;1521.0;1070.0;1553.0;1061.0;1013.0;1013.0;653.0;1158.0;958.0;958.0;958.0;1684.0;710.0;1048.0;1001.0;958.0;958.0;1584.0;1784.0;1396.0;1001.0;961.0;1496.0;1101.0;1596.0;460.0;1496.0;1453.0;653.0;753.0 2 58.0657:[C][C]n[c];68.0498:[c]([c])[c]n[c];71.0363:[C][C]nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C][C]n([c])c=O;85.0402:[C]([C]n[c][n])[O];86.0605:[C][C]n([c])c=O;87.0639:[C]([C]n[c][n])[O];91.0551:[c]1[c][c]c([c][c]1)[c];92.0581:[c]1[c][c][c]c([c]1)[n];97.0404:[C][C]n([c][n])c=O;98.0479:[C][C]n([c][n])c=O;104.0582:[c]1[c][c][c]c([c]1)n[c];112.0402:[C]([C][n])OC([C][C])=O;113.0357:[C]([C]n[c][n])O[C]=O;114.0556:[C]([C][n])OC([C][C])=O;115.0587:[C]([C][n])OC([C][C])=O;123.056:[C][C]n1[c]n[c][c]c1=O;128.0646:[C]([C][n])OC([C]([C])[C])=O;130.0643:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0498:[c]1[c][c][c]c([c]1)n[c]n[C];141.0662:[C]([C]n[c][n])OC([C][C])=O;142.0728:[C]([C]n[c][n])OC([C][C])=O;151.0515:[C]([C]n1[c]n[c]c([c])c1=O)[O];153.0668:[C]([C]n1[c]n[c]c([c])c1=O)[O];168.0799:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;169.0615:[C]([C]n([c][n])c=O)OC([C][C])=O;170.0694:[C]([C]n([c])c=O)OC([C]([C])[C])=O;170.0973:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;171.072:[C]([C]n([c][n])c=O)OC([C][C])=O;171.1018:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;172.073:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;215.1197:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];216.1032:[c]1[c][c]c([c][c]1)[c]n[C][C]OC([C]([C])[C])=O;233.1292:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;234.132:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;243.1145:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C]([C])[C])=O)[c]2;244.0972:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C][C])=O)c2=O 260.116092372 CNP0396702 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H3N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H5N2O]+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H5N2O+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;97.0404:[C4H5N2O]+;98.0479:[C4H5N2O]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H8NO2-2H]+;113.0357:[C4H5N2O2]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;123.056:[C6H5N2O+H]+H+;128.0646:[C6H11NO2-H]+;130.0643:[C8H5N2]+H+;131.0498:[C8H7N2]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H6N2O2+2H]+H+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C8H12NO3]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H16N2O-H]+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DXZNCVRUZDRWLR 224.28157496913377 58.0657_4.6;68.0498_29.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;97.0404_6.9;98.0479_21.9;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;128.0646_5.1;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0396702 0.3639037400814142
0.6258695122700338 InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18) 360.0;2021.0;448.0;1921.0;696.0;1213.0;1977.0;1349.0;1549.0;1113.0;1013.0;1113.0;1001.0;1001.0;2285.0;1613.0;1713.0;1158.0;958.0;1713.0;1613.0;1613.0;1713.0;1101.0;1201.0;753.0;753.0;2241.0;1256.0;1156.0;1056.0;1056.0;958.0;1466.0;1463.0;765.0;710.0;405.0;2167.0 2 68.0498:[C]([C][C][C])[N];69.0567:[C]([C][C][C])[N];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;79.0539:[C][C][C]([C])[c][c];84.0446:[C]([C])[C][N][C]=O;86.0605:[C]([C])[C][N][C]=O;92.0581:[C]1[C][C]([C])[C][C]=N1;94.0733:[C]1[C][C]([C])[C][C]=N1;95.0621:[C]1[C][C]([C])[C][C]=N1;96.0461:[C]1[C][C][C]C(=N1)[O];97.0527:[C]1[C][C][C]C(=N1)[O];112.0402:[c]([c])N([C]=O)[C][C][O];113.0357:C([C][N][C]=O)(=N[C])[O];115.0587:C([C][N][C]=O)(=N[C])[O];123.056:[C]1[C][C]([C])[C](C(=N1)[O])[N];125.0715:[C]1[C][C]([C])[C](C(=N1)[O])[N];126.0428:[C]([C])N=C([C][N][C]=O)[O];127.0487:[C]([C])N=C([C][N][C]=O)[O];128.0646:[C]([C])N=C([C][N][C]=O)[O];129.0662:[C]([C])N=C([C][N][C]=O)[O];141.0662:[C]1[C][C][C](C(=N1)[O])[N][C]=O;142.0728:[C]1[C][C][C](C(=N1)[O])[N][C]=O;151.0515:[c]1[c]c([c][c]c1[N][C]=O)O[C];153.0668:[C]1[C][C]([C])[C](C(=N1)[O])[N][C]=O;168.0799:[C]1[C]C([C])([c])[C](C(=N1)[O])[N][C]=O;169.0615:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];170.0694:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];171.072:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];172.073:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];188.1075:[c]1[c]c([c]c2c1[N][C]C2([C])[C][C])O[C];205.1352:[c]1[c]c([c]c2c1[N][C]C2([C])[C][C][N])O[C];206.1189:[c]1[c]c([c]c([c]1)C([C])([C])[C]C(=[N])[O])O[C];215.1197:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];216.1032:[c]1[c]c([c]c([c]1)C2([C])[C][C]N=C([C]2)[O])O[C];233.1292:[c]1[c]c([c]c2c1[N][C]3C(=N[C][C]C23[C])[O])O[C];234.132:[C]1[C]C2([C])c([c][c]O[C])c([c])N([C])[C]2C(=N1)[O];243.1145:[c]1[c]c([c]c2c1N([C]=O)[C]3[C]=N[C][C]C23[C])O[C];244.0972:[c]1[c]c([c]c2c1N([C]=O)[C]3C(=N[C][C][C]23)[O])O[C] 260.116092372 CNP0002062 C14H16N2O3 68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;77.0395:[C6H2+2H]+H+;79.0539:[C6H8-H]+;84.0446:[C4H5NO]+H+;86.0605:[C4H5NO+2H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;112.0402:[C5H4NO2+H]+H+;113.0357:[C4H5N2O2]+;115.0587:[C4H5N2O2+H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C5H7N2O2]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C6H7N2O2+2H]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C11H9NO-2H]+;170.0694:[C11H9NO-H]+;171.072:[C11H9NO]+;172.073:[C11H9NO]+H+;188.1075:[C12H14NO]+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WMSGDECIZOVWIE 217.5706667029295 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;79.0539_3.1;84.0446_20.0;86.0605_543.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0002062 0.40342371079110523
0.6146234043307055 InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17) 360.0;708.0;448.0;708.0;448.0;1685.0;1572.0;1572.0;348.0;348.0;1529.0;1585.0;1685.0;1573.0;1324.0;1572.0;1937.0;1324.0;908.0;1529.0;1629.0;1729.0;2037.0;1325.0;908.0;708.0;708.0;1684.0;808.0;865.0;765.0;1325.0;1291.0;1191.0;1584.0;1073.0;920.0;1148.0;1685.0;2067.0;2167.0 2 68.0498:[C]([C])N=[C][C];69.0567:[C]([C])N=[C][C];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([C])[c]n[c][c]1;84.0446:[C]([C][c])N=[C][O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];92.0581:[C][C]c1[c]n[c][c]1;94.0733:[C]([C][c][c])N=[C][C];95.0621:[C]([C][c][c])N=[C][C];96.0461:[C]([C][c][c])N=[C][O];97.0527:[C]([C][c])N=C([C])[O];104.0582:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];112.0402:[c][c]c([c])OC([C])=O;113.0357:[c]1[c][c][c]c2[c][c]nc12;119.073:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];122.0898:[C]([C]c1[c]nc([c])[c]1)[N];125.0715:[C]([C][c][c][n])N=C([C])[O];127.0487:[c]1[c][c][c]c2c([C])[c]nc12;129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]([C]c1[c]n[c][c]1)N=[C][C];131.0804:[c]1[c][c][c]c2c([C])[c]nc12;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[c]1[c]c([c][c]c1[n])OC([C])=O;170.0694:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];171.072:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];171.1018:[c]([c])c1c([c])c([C][C]N=[C][C])[c]n1;172.073:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];187.1238:[c]1[c][c][c]c2c([C][C]N=[C][C])[c]nc12;188.1075:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C][C];216.1032:[c]1[c]c([c]c([c][C][C]N=[C][C])[c]1)OC([C])=O;233.1292:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];234.132:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];243.1145:[c]1[c]c([c]c2c([C][C]N=[C][C])[c]nc12)OC([C])=O;244.0972:[c]1[c]c([c]c2c([C][C]N=[C][O])[c]nc12)OC([C])=O 260.116092372 CNP0269818 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H6NO-H]+;77.0395:[C6H3+H]+H+;78.0419:[C5H4N]+;84.0446:[C4H5NO]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H6N]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H8NO-H]+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C6H6O2+H]+H+;113.0357:[C8H5N-2H]+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;125.0715:[C6H10N2O-H]+;127.0487:[C9H7N-2H]+;129.0662:[C9H7N]+;130.0643:[C9H7N]+H+;131.0498:[C8H8N2-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H7NO2+H]+H+;170.0694:[C11H10NO-2H]+;171.072:[C11H10NO-H]+;171.1018:[C11H11N2]+;172.073:[C10H9N2O-H]+;187.1238:[C12H12N2+2H]+H+;188.1075:[C12H12NO+H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HTXAKOWTTUTRIK 213.66118852224912 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;127.0487_3.6;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 41 67 385 385_CNP0269818 0.3779117291355852
0.6070584229044772 InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2 843.0;348.0;348.0;448.0;612.0;712.0;2020.0;2120.0;1160.0;696.0;796.0;1920.0;1639.0;1539.0;1439.0;796.0;1639.0;1539.0;1439.0;796.0;696.0;696.0;1408.0;1308.0;1244.0;712.0;612.0;1291.0;612.0;1920.0;1439.0;696.0;796.0 2 77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]([c])[c][C]=[C][C][C];94.0733:[c]([c])[c][C]=[C][C][C];96.0461:[C]1[C]C(=[C])C([C]1)=O;103.0547:[c]1[c][c][c]c([c]1)[C]=[C];104.0582:[c]1[c][c][c]c([c]1)[C]=[C];105.0707:[c]([c])c([c])[C]=[C][C][C];112.0402:[c]1[c][c][c]c([c]1)[C]=[C][C];113.0357:[c]1[c][c][c]c([c]1)[C]=[C][C];114.0556:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0587:[c]1[c][c][c]c([c]1)[C]=[C][C];126.0428:[c]1[c][c][c]c([c]1)[C]=C([C])[C];127.0487:[c]1[c][c][c]c([c]1)[C]=C([C])[C];128.0646:[c]1[c][c][c]c([c]1)[C]=C([C])[C];129.0662:[c]1[c][c][c]c([c]1)[C]=[C][C][C];131.0498:[c]1[c][c][c]c([c]1)[C]=[C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C]=[C][C][C];141.0662:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];142.0728:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];153.0668:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C];169.0615:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0694:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0973:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;171.072:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;206.1189:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c([c][c])[c];216.1032:[c]1[c][c][c]c([c]1)[C]=[C][C][C]=[C]c2[c][c][c][c][c]2;233.1292:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;234.132:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;243.1145:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C]c3[c][c][c][c][c]3)[C]2 260.120115132 CNP0028599 C19H16O 77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;96.0461:[C6H5O+2H]+H+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H8]+H+;112.0402:[C9H6-2H]+;113.0357:[C9H6-H]+;114.0556:[C9H6]+;115.0587:[C9H8-H]+;126.0428:[C10H8-2H]+;127.0487:[C10H8-H]+;128.0646:[C10H8]+;129.0662:[C10H10-H]+;131.0498:[C9H6O]+H+;131.0804:[C10H10]+H+;141.0662:[C11H10-H]+;142.0728:[C11H10]+;153.0668:[C12H11-2H]+;169.0615:[C12H10O-H]+;170.0694:[C12H10O]+;170.0973:[C13H11+2H]+H+;171.072:[C12H10O]+H+;206.1189:[C16H14]+;216.1032:[C17H12]+;233.1292:[C18H16]+H+;234.132:[C18H16+H]+H+;243.1145:[C19H16-H]+ UHFFFAOYSA CVTOCKKPVXJIJK 211.03137828188449 77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;153.0668_10.0;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;206.1189_2.5;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 33 67 385 385_CNP0028599 0.3567660962261088
0.6033489075393682 InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3 610.0;843.0;1001.0;448.0;1001.0;1001.0;1920.0;753.0;653.0;753.0;1144.0;1539.0;1439.0;1044.0;1044.0;1308.0;1225.0;1225.0;1325.0;1201.0;1968.0;2068.0;2168.0;1673.0;1629.0;2168.0;2168.0;2068.0;796.0;1630.0;1201.0;1772.0;1191.0;1574.0;1291.0;2168.0;1303.0;1686.0;653.0;753.0 2 58.0657:[C]([C])([C])[n];68.0498:[c]([c])n[C][C];69.0567:[c]([c])n[C][C];71.0363:[C]([C])nc=O;78.0419:[c]([C])n[c][c][c];84.0446:[C]([C])([C])nc=O;86.0605:[C]([C])([C])nc=O;87.0639:[C]([C])([C])nc=O;92.0581:c1([C])[c][c][c][c]n1;94.0733:[c]([c])n([C]([C])[C])[c];95.0621:[c]([c])n([C]([C])[C])[c];96.0461:[c]([c])n([C][C])c=O;97.0527:[c]([c])n([C][C])c=O;104.0582:c1([C])[c][c][c]c([c])n1;112.0402:c([C])([c]C(=O)O[C])[n];113.0357:c([C])([c]C(=O)O[C])[n];114.0556:c([C])([c]C(=O)O[C])[n];119.073:[c][c]c1[c][c][c]c([C])n1;120.0813:[c]1[c][c][c][c]n1[C]([C])[C];121.0846:[c]1[c][c][c][c]n1[C]([C])[C];122.0898:[c]1[c][c][c][c]n1[C]([C])[C];125.0715:[c]([C])c([c][c])C(=O)O[C];126.0428:[c]([c][c]c=O)C(=O)O[C];130.0643:[c]1[c][c]c([c])[c]n1[C]([C])[C];131.0498:[c]1[c]c([c][c]n1[C]([C])[C])[n];131.0804:[c]1[c][c]c([c])[c]n1[C]([C])[C];151.0515:c1([C])c([c][c][c]n1)C(=O)O[C];153.0668:[c]([C])c([c][c]c=O)C(=O)O[C];171.1018:[c]([c]c1[c][c][c]c([C])n1)n[C]([C])[C];172.073:[c]1[c]c(c([c])c(n1[C][C])=O)n[c][C];187.1238:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];188.1075:[c]1[c][c]c([c][c][c][C])c(n1[C]([C])[C])=O;188.1253:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];206.1189:[c]1[c][c]c([c][c]C(=O)O[C])[c]n1[C]([C])[C];215.1197:[c]1[c]c2c([c]c(c([C])n2)[C]=O)[c]n1[C]([C])[C];216.1032:[c]1[c][c]c([c]c([c][C])[C]=O)c(n1[C]([C])[C])=O;233.1292:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];234.132:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];243.1145:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])[c]n1[C]([C])[C];244.0972:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])c(n1[C][C])=O 260.116092372 CNP0397845 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H4NO]+H+;78.0419:[C5H4N]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;119.073:[C8H6N+2H]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;125.0715:[C7H7O2+H]+H+;126.0428:[C6H4O3+H]+H+;130.0643:[C9H10N-2H]+;131.0498:[C8H9N2-2H]+;131.0804:[C9H10N-H]+;151.0515:[C8H7NO2+H]+H+;153.0668:[C8H7O3+H]+H+;171.1018:[C11H13N2-2H]+;172.073:[C10H10N2O-2H]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H13N2+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA PGGMVMUPMDADHQ 209.74184154090432 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 40 67 385 385_CNP0397845 0.35733373572239613
0.5890838125264446 InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16) 1509.0;360.0;1409.0;372.0;1309.0;1001.0;448.0;1001.0;1001.0;1101.0;1101.0;853.0;765.0;665.0;765.0;1201.0;1201.0;1101.0;1101.0;653.0;653.0;1161.0;753.0;653.0;708.0;1168.0;1068.0;908.0;968.0;1191.0;968.0;1144.0;1168.0;348.0;1156.0;1639.0 2 58.0657:[C]([C])[C][N];68.0498:[C]([C])[C]([C])[N];69.0567:[C]([C])[C]([C])[N];71.0363:[C]([C])N=[C][O];77.0395:[C]([C])S[C];84.0446:[C]([C])[C]N=[C][O];85.0402:[C]([C])N=C([N])[O];86.0605:[C]([C])[C]N=[C][O];87.0639:[C]([C])N=C([N])[O];91.0551:[C]([C][C])S[C];92.0581:[C]1[C][C][C]([C]1)N=[C];94.0733:[C]1[C][C][C]([C]1)N=[C];95.0621:[C]1[C][C][C]([C]1)N=[C];96.0461:[C]([C])[C]([C])N=[C][O];97.0404:[C]([C])[C]N=C([N])[O];97.0527:[C]([C])[C]([C])N=[C][O];98.0479:[C]([C])[C]N=C([N])[O];103.0547:[C]([C][C][N])S[C];104.0582:[C]([C][C][N])S[C];105.0457:C([C][N][C][O])(=O)[O];105.0707:[C]([C][C][N])S[C];131.0498:[C]([C])(C(=O)[O])[N]C(=[N])[O];168.0799:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];169.0615:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0694:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0973:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];171.072:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];171.1018:[C]1[C][C][C]([C]1)N=C([N][C][C][O])[O];172.073:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];188.1075:[C]([C])[C]N=C([N][C][C][C]S[C])[O];188.1253:[C]([C])[C]N=C([N][C]([C][C])C(=O)[O])[O];215.1197:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];216.1032:[C]([C])[C]N=C([N][C]([C][C]S[C])[C]=O)[O];233.1292:[C]([C])[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];243.1145:[C]1[C][C][C]([C]1)N=C([N][C]([C][C]S[C])[C]=O)[O];244.0972:[C]1[C][C][C]([C]1)N=C([N][C]([C][C][S])C(=O)[O])[O] 260.1194635 CNP0390129 C11H20N2O3S 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C3H7S+H]+H+;84.0446:[C4H6NO]+;85.0402:[C3H5N2O]+;86.0605:[C4H6NO+H]+H+;87.0639:[C3H5N2O+H]+H+;91.0551:[C4H8S+2H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H8NO-2H]+;97.0404:[C4H7N2O-2H]+;97.0527:[C5H8NO-H]+;98.0479:[C4H7N2O-H]+;103.0547:[C4H9NS]+;104.0582:[C4H9NS]+H+;105.0457:[C3H4NO3+2H]+H+;105.0707:[C4H9NS+H]+H+;131.0498:[C4H6N2O3]+H+;168.0799:[C8H11N2O2]+H+;169.0615:[C7H11N2O3-2H]+;170.0694:[C7H11N2O3-H]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H11N2O3]+;171.1018:[C8H13N2O2+H]+H+;172.073:[C7H11N2O3]+H+;188.1075:[C8H14N2OS+H]+H+;188.1253:[C8H13N2O3+2H]+H+;215.1197:[C10H18N2OS]+H+;216.1032:[C9H14N2O2S+H]+H+;233.1292:[C10H18N2O2S+2H]+H+;243.1145:[C11H18N2O2S]+H+;244.0972:[C10H17N2O3S-H]+ UHFFFAOYSA KBXYPOGRYCXOFB 204.7828745810257 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;131.0498_31.8;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0390129 0.3668630411246529
0.5800631651622282 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) 1549.0;360.0;753.0;653.0;1044.0;808.0;908.0;1572.0;1392.0;1306.0;1592.0;1506.0;808.0;908.0;1977.0;2077.0;1070.0;796.0;1406.0;696.0;1306.0;1013.0;1113.0;1213.0;1657.0;1101.0;1757.0;1549.0;1013.0;1001.0;1001.0;1101.0;1061.0;1549.0;1070.0;653.0;753.0;1201.0;348.0;348.0;1784.0;1877.0;1977.0;1549.0;1113.0;753.0;653.0;753.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c][c]c([c][c])[C];84.0446:[C]([C])N([C])[C]=O;85.0402:C([C][N][C])(=[N])[O];86.0605:[C]([C])N([C])[C]=O;87.0639:C([C][N][C])(=[N])[O];91.0551:[c]1[c]c([c][c][c]1)[C];92.0581:[c]1[c]c([c][c][c]1)[C];93.0706:[c][c]c([c][c])[C][C];94.0733:[c][c]c([c][c])[C][C];95.0621:[C]1[C][C][N][C]1[C]=[N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c]c([c][c][c]1)[C][C];104.0582:[c]1[c]c([c][c][c]1)[C][C];105.0707:[c]1[c]c([c][c][c]1)[C][C];112.0402:[C]([C])([C][O])N([C])[C]=O;113.0357:C=1([C][N]C([C]N1)=O)[O];114.0556:[C]([C])([C][O])N([C])[C]=O;115.0587:C([C]N([C])[C]=O)(=[N])[O];123.056:[C]1[C][C]N([C]1[C]=[N])[C]=O;125.0715:[C]1[C][C][N][C]1C(=N[C])[O];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1([C])C([N][C]C(=N1)[O])=O;128.0646:[C]1[C][C]N([C]1[C][O])[C]=O;129.0662:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c]c([c][c][c]1)[C][C][C]=O;141.0662:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0728:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;151.0515:[C]([C])[C]1C(=N[C]([C])C([N]1)=O)[O];153.0668:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];168.0799:[C]1[C][C]N2[C]1C(=N[C]([C])C2=O)[O];172.073:[C]1[C][C]N2[C]1[C]=N[C]([C][c][c])C2=O;188.1075:[C]1[C][C]N([C]1)C([C][C]c([c][c])[c][c])=O;205.1352:[C]1[C][C][N][C]1C(=N[C][C]c([c][c])[c][c])[O];206.1189:[c]1[c]c([c][c]c1[O])[C][C]C(N([C])[C][C])=O;215.1197:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1032:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1292:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.132:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];243.1145:[C]1[C][C]N2[C]1C(=N[C]([C]c3[c][c][c][c][c]3)C2=O)[O] 260.116092372 CNP0320469 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C6H3+2H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H4N2O]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C7H5+2H]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C5H5N2+H]+H+;96.0461:[C5H7NO-H]+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H3N2O2+H]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H4N2O2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H9N2O]+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H5N2O2+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;172.073:[C10H10N2O-2H]+;188.1075:[C12H14NO]+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA LSGOTAXPWMCUCK 201.64703200897569 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 48 67 385 385_CNP0320469 0.9064626320414422
0.576325033479421 InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3 1596.0;820.0;1461.0;405.0;1361.0;653.0;1404.0;753.0;653.0;753.0;1404.0;1392.0;1713.0;1349.0;1504.0;1449.0;1404.0;1404.0;1504.0;1349.0;1349.0;1361.0;1392.0;1349.0;1404.0;1404.0;1573.0;1473.0;1373.0;1573.0;972.0;1473.0;1268.0;653.0;753.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])[C][N][C];69.0567:[C]([C])[C][N][C];71.0363:C([C])([N][C])=O;78.0419:[C]([C]=[C]C#N)[C];84.0446:[C][C]C([N][C])=O;86.0605:[C][C]C([N][C])=O;87.0639:[C][C]C([N][C])=O;92.0581:[C]([C]=[C]C#N)[C][C];96.0461:[C]([C])[C]([C])C([C])=O;97.0404:[C](C#N)O[C][N][C];97.0527:[C]([C]C([N][C])=O)[C];104.0582:[C]([C]=[C]C#N)[C][C][C];112.0402:[C]([C][C]=O)[C]C([C])=O;113.0357:[C]([C])[C](N([C])[C]=O)[O];114.0556:[C]([C])[C](N([C])[C]=O)[O];115.0587:[C]([C])[C](N([C])[C]=O)[O];123.056:C(=[C])(C#N)O[C]([C])[N][C];125.0715:[C]([C][C]=O)[C]([C])C([C])=O;128.0646:[C]([C][C][C]([N][C])[O])[C]=O;151.0515:C(=[C])(C#N)O[C]([C])N([C])[C]=O;153.0668:[C]([C]C([N][C])=O)[C]([C])C([C])=O;169.0615:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;170.0694:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;171.072:[C]1[C][C][C]C([C][C]=[C]C#N)([C])C1=O;172.073:[C]1[C][C][C]C([C][C]=[C]C#N)([C])C1=O;188.1075:[C]1[C][C][C]C([C][C]=[C]C#N)([C][C])C1=O;205.1352:[C]1[C][C][C](C([C][C]=[C]C#N)([C])C1=O)[N][C];206.1189:[C]1[C][C][C]2C([C][C])([C][C]C(N2[C])=O)C1=O;215.1197:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];216.1032:[C]1[C][C][C]2C([C][C]=[C])([C][C]C(N2[C])=O)C1=O;233.1292:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];234.132:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];243.1145:[C]1[C][C][C]2C([C][C]=[C]C#N)([C][C]C(N2[C])=O)C1=O;244.0972:[C]1[C][C]C23C([C][C]=C(C#N)O2)([C][C]C([N]3)=O)C1=O 260.116092372 CNP0239006 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;78.0419:[C5H3N]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H5N]+H+;96.0461:[C6H8O]+;97.0404:[C4H3N2O+H]+H+;97.0527:[C5H7NO]+;104.0582:[C7H7N-H]+;112.0402:[C6H6O2+H]+H+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C7H8O2]+H+;128.0646:[C6H9NO2]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C8H11NO2]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;171.072:[C11H11NO-2H]+;172.073:[C11H11NO-H]+;188.1075:[C12H13NO]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H16NO2]+;215.1197:[C13H16N2O-H]+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA NAHHYKFRHWKUMC 200.34754739356143 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;96.0461_3.9;97.0404_6.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;128.0646_5.1;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 35 67 385 385_CNP0239006 0.35358006837396083
0.5745049155583168 InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3 653.0;820.0;1244.0;405.0;1144.0;1772.0;1572.0;796.0;1889.0;1934.0;1889.0;1772.0;1672.0;1572.0;1572.0;2241.0;1224.0;1224.0;1729.0;1473.0;2314.0;2120.0;1889.0;1572.0;2077.0;1573.0;1473.0;1373.0;1944.0;1268.0;1068.0;1168.0;720.0;1268.0;1573.0;2032.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])N([C])[C];69.0567:[C]([C])N([C])[C];92.0581:[C]1[C][c][c][C]N1[C];94.0733:[C]1[C][c][c][C]N1[C];95.0621:C([C][C]N([C])[C])#N;96.0461:[C][C][c][c][c]O[C];104.0582:C([C][C][c][c][C][C])#N;112.0402:[C][C][c][c][c]O[C][O];119.073:[C]1[C]c([c])[c][C]([C])N1[C];120.0813:[C]1[C]c([c])[c][C]([C])N1[C];121.0846:[C]1[C]c([c])[c][C]([C])N1[C];122.0898:[C]1[C]c([c])[c][C]([C])N1[C];125.0715:[C][C][c][c][c]O[C]O[c];126.0428:c1([c])c([c]O[C])O[C]O1;127.0487:c1([c])c([c]O[C])O[C]O1;130.0643:C([C][C]1[c]c([C][C][N]1)[c])#N;131.0498:[C][C]c1[c][c][c]c([c]1)O[C];131.0804:[C][C][C]1[c]c([C][C]N1[C])[c];141.0662:[c][c]c1c([c]O[C])O[C]O1;151.0515:C([C][C][c]c([c]O[C])O[C])#N;153.0668:[c]([C])[c]c1c([c]O[C])O[C]O1;168.0799:[C][C][c][c]c(c1[c]O[C]O1)O[C];169.0615:C([C][C]c1c([C])[c][c][c]c1O[C])#N;170.0694:C([C][C]c1c([C])[c][c][c]c1O[C])#N;171.072:C([C][C]c1c([C])[c][c][c]c1O[C])#N;171.1018:C([C][C]1[c]c([C][C]N1[C])[c][c][c])#N;172.073:[C]1[C]c2[c][c][c]c(c2[C]N1[C])O[C];188.1075:[C]1[C]c2[c][c][c]c(c2[C]([C])N1[C])O[C];206.1189:[C]1[C]c2[c]c([c]c(c2[C]([C])N1[C])O[C])[O];215.1197:C([C][C]1c2c([C][C]N1[C])[c][c][c]c2O[C])#N;216.1032:[C]1[C]c2[c][c]c(c(c2[C]([C])N1[C])O[C])O[C];233.1292:C([C][C](c1c([C])[c][c]c(c1O[C])O[C])[N][C])#N;234.132:C([C][C](c(c([C])[c])c([c]O[C])O[C])N([C])[C])#N;243.1145:C([C][C]1c2c([C][C]N1[C])[c][c]c(c2O[C])O[C])#N;244.0972:C([C][C]1c2c([C][C][N]1)[c]c3c(c2O[C])O[C]O3)#N 260.116092372 CNP0121849 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C5H8N2-H]+;96.0461:[C6H7O]+H+;104.0582:[C7H7N-H]+;112.0402:[C6H7O2]+H+;119.073:[C8H11N-2H]+;120.0813:[C8H11N-H]+;121.0846:[C8H11N]+;122.0898:[C8H11N]+H+;125.0715:[C7H7O2+H]+H+;126.0428:[C6H6O3]+;127.0487:[C6H6O3]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C9H8O-H]+;131.0804:[C9H11N-2H]+;141.0662:[C7H6O3+2H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8O3]+H+;168.0799:[C9H9O3+2H]+H+;169.0615:[C11H9NO-2H]+;170.0694:[C11H9NO-H]+;171.072:[C11H9NO]+;171.1018:[C11H11N2]+;172.073:[C11H12NO-2H]+;188.1075:[C12H14NO]+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ODPBFJJUBYOHHG 199.7148208238708 58.0657_4.6;68.0498_29.3;69.0567_5.3;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;104.0582_10.0;112.0402_8.7;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;127.0487_3.6;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0121849 0.3593817919352819
0.5729599198084308 InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17) 222.0;918.0;1018.0;696.0;653.0;753.0;1161.0;796.0;696.0;796.0;770.0;570.0;570.0;1244.0;1144.0;1256.0;1449.0;1349.0;1349.0;1449.0;1857.0;1349.0;1449.0;1183.0;1266.0;975.0;1061.0;961.0;1056.0;1056.0;1266.0;1256.0;1366.0;1714.0;1549.0;1383.0;753.0;1061.0 2 68.0498:[C]([C])[C][C]=[N];69.0567:[C]([C])[C][C]=[N];71.0363:[C]([C])[C]=N[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[C]1[C][C][C][C][C]1;84.0446:[C]([C])[C][C]=N[O];86.0605:[C]([C])[C][C]=N[O];87.0639:[C]([C])[C][C]=N[O];92.0581:[C]1[C][C][C]C([C]1)=[N];94.0733:[C]1[C][C][C]C([C]1)=[N];95.0621:[C]1[C][C][C]C([C]1)=[N];96.0461:[C]([C])C([C][C])=N[O];97.0527:[C]([C])C([C][C])=N[O];104.0582:[c]1[c][c][c]c([c]1)N=[C];112.0402:[C]([C])[C][C](C(=[N])[O])[O];113.0357:[C]([C])[C][C](C(=[N])[O])[O];114.0556:[C]([C])[C][C](C(=[N])[O])[O];115.0587:[C]([C])[C][C](C(=[N])[O])[O];125.0715:[C]([C][C][C][C]([C][O])[O])[C];128.0646:[C][C][C][C][C](C(=[N])[O])[O];131.0498:[c]1[c][c]c([c][c]1)[C]([C][C])[O];151.0515:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];153.0668:[C]1[C][C][C]([C][C]1)[C](C(=[N])[O])[O];168.0799:[C]1[C][C][C](C([C]1)=[N])[C](C(=[N])[O])[O];169.0615:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];170.0694:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];171.072:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C])[O];172.073:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C])[O];187.1238:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];188.1075:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C][C])[O];188.1253:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];205.1352:[c]1[c][c]c([c][c]1)C([C][C][C][C][C])([C][O])[O];206.1189:[c]1[c][c]c([c][c]1)[C]([C]([C])C([C][C])=N[O])[O];215.1197:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=[N])[O];216.1032:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C]C2=N[O])[O];233.1292:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=N[O])[O];243.1145:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C][C][C][C]C3=[N])[O])[O] 260.116092372 CNP0076421 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H9-2H]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;104.0582:[C7H3N+2H]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;125.0715:[C7H11O2-2H]+;128.0646:[C6H9NO2]+H+;131.0498:[C9H8O-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H11NO2]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;171.072:[C11H9NO]+;172.073:[C11H9NO]+H+;187.1238:[C13H14O]+H+;188.1075:[C12H11NO+2H]+H+;188.1253:[C13H14O+H]+H+;205.1352:[C13H15O2+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA OJIYDUKNRZAATI 199.17773481989417 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;125.0715_6.9;128.0646_5.1;131.0498_31.8;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4 38 67 385 385_CNP0076421 0.35567047077112196
0.570156383999376 InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3 1113.0;820.0;460.0;1013.0;696.0;796.0;896.0;1056.0;970.0;970.0;1438.0;1324.0;865.0;765.0;970.0;448.0;1170.0;1213.0;865.0;765.0;665.0;808.0;1453.0;1013.0;1584.0;1684.0;1651.0;1324.0;1224.0;1698.0;1451.0;665.0;1156.0;1180.0;1268.0;1596.0;2144.0 2 58.0657:[C][C][N][C];71.0363:[C][C][N][C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C][C]N([C])[C]=O;86.0605:[C]([C][N])([C])O[C];87.0639:[C]([C][N])([C])O[C];91.0551:[c]1[c]c([c][c][c]1)[C];92.0581:[c][c]c([c][c])C#N;96.0461:[C]1[C][N][C][C][C]O1;97.0527:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N])([C][O])O[C];104.0582:[c]1[c]c([c][c][c]1)C#N;105.0707:[C]([C][N])([C][O])O[C];112.0402:[C]([C][N][C]=O)([C])O[C];113.0357:[C]1[C][N][C][C]([C]O1)[O];114.0556:[C]1[C][N][C][C]([C]O1)[O];115.0587:[C]1[C][N][C][C]([C]O1)[O];128.0646:[C]1[C]N([C][C][C]O1)[C]=O;130.0643:[c]1[c]c([c][c]c1[C][N])C#N;131.0498:[C]([C][N][C]=O)([C][O])O[C];151.0515:[C]1[C]N([C][C][C]O1)C([c][c])=O;153.0668:[C]1[C]N([C][C][C]O1)C([c][c])=O;168.0799:[c]1[c]c([c][c]c1[C]N([C][C])[C])C#N;169.0615:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;170.0694:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;171.072:[c]1[c]c([c][c]c1C(N([C][C])[C])=O)[C];171.1018:[c]1[c]c([c][c]c1[C]N([C][C])[C])C#N;172.073:[c]1[c]c([c][c]c1C([N][C][C])=O)C#N;206.1189:[c]1[c][c][c][c]c1C(N([C][C])[C][C]O[C])=O;215.1197:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;216.1032:[c]1[c][c][c][c]c1C(N([C][C])[C][C]([C])O[C])=O;233.1292:[c]1[c]c([c][c]c1[C][N][C][C]([C]O[C])O[C])C#N;234.132:[c]([c][c]C#N)c([c])C(N([C][C])[C][C]([C])O[C])=O;243.1145:[c]1[c]c([c][c]c1C(N([C][C])[C][C]([C])O[C])=O)C#N;244.0972:[c]1[c]c([c][c]c1C(N2[C][C]O[C][C]([C]2)[O])=O)C#N 260.116092372 CNP0070212 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H4+2H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H8NO2]+H+;104.0582:[C7H4N+H]+H+;105.0707:[C4H8NO2+2H]+H+;112.0402:[C5H8NO2-2H]+;113.0357:[C5H9NO2-2H]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;128.0646:[C6H8NO2+H]+H+;130.0643:[C8H4N2+H]+H+;131.0498:[C5H8NO3]+H+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C11H10N2-2H]+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;171.072:[C11H10NO-H]+;171.1018:[C11H10N2]+H+;172.073:[C10H8N2O]+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WKJUFZRGJLDRPB 198.2031432426671 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;128.0646_5.1;130.0643_2.8;131.0498_31.8;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 37 67 385 385_CNP0070212 0.354855681576791
0.5672435979603601 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3 843.0;1224.0;305.0;1324.0;1730.0;1730.0;1936.0;2649.0;1225.0;1936.0;2169.0;1774.0;1225.0;1530.0;1326.0;1226.0;1774.0;1730.0;2169.0;1573.0;1969.0;653.0;653.0;2069.0;1685.0;1968.0;1225.0;1225.0;1103.0;2068.0;1772.0;1091.0;753.0;448.0;2167.0 2 68.0498:[c][c]c([c])[N];69.0567:[c][c]c([c])[N];71.0363:c([c])([C]=O)[n];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]([c]c([c])[N])[c];79.0539:[c]([c])[c]c([c])[c];92.0581:[c]1[c]c([c][c][c]1)[N];94.0733:[c][c]c([c][c][c])[N];97.0527:C([C])([C])([C])O[C][n];103.0547:[C]([C])([C])OC([n])=O;104.0582:[c]1[c]c([c]c([c])[c]1)[N];105.0457:[c]1[c]c([c][c]c1[n])[N];114.0556:C([C])([C])([C])OC([n])=O;115.0587:C([C])([C])([C])OC([n])=O;119.073:[c]1[c]c([c]c([c][c])[c]1)[N];121.0846:[c]1[c]c([c]c([c])c1[n])[N];127.0487:[c]1[c]c([c]c([c][c][C])[c]1)[N];128.0646:C([C])([C])([C])OC(n[c])=O;129.0662:[c]1[c]c([c]c([c][c][C])[c]1)[N];130.0643:[c]1[c]c([c]c2[c][c]nc12)[N];131.0498:[c]1[c]c([c]c2[c][c]nc12)[N];131.0804:[c]1[c]c([c]c([c][c][C])[c]1)[N];151.0515:[c]1[c]c([c][c]c1nC(=O)[O])[N];153.0668:c([c])([C])nC(=O)OC([C])([C])[C];169.0615:c([c])([C]=O)nC(=O)OC([C])([C])[C];170.0694:c([c])([C]=O)nC(=O)OC([C])([C])[C];172.073:[c]1[c]c([c]c2[c]c([C])n(c12)[C]=O)[N];205.1352:[c]1[c]c([c]c([c])c1n[C]OC([C])([C])[C])[N];206.1189:[c]([c])c1c([c])[c][c]n1C(=O)OC([C])([C])[C];215.1197:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];216.1032:[c]1[c][c][c]c2[c][c]n(c12)C(=O)OC([C])([C])[C];233.1292:[c]1[c]c([c]c2[c][c]n(c12)C(=O)OC([C])([C])[C])[N];234.132:c1([c][c][N])[c]c([C])n(c1[c])C(=O)OC([C])([C])[C];243.1145:[c]1[c]c([c]c2[c]c([C])n(c12)C(=O)OC([C])([C])[C])[N];244.0972:[c]1[c][c][c]c2[c]c([C]=O)n(c12)C(=O)OC([C])([C])[C] 260.116092372 CNP0311350 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H2NO+2H]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;97.0527:[C5H9NO-2H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0457:[C6H5N2]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;119.073:[C8H6N+2H]+H+;121.0846:[C7H6N2+2H]+H+;127.0487:[C9H7N-2H]+;128.0646:[C6H9NO2]+H+;129.0662:[C9H7N]+;130.0643:[C8H6N2]+;131.0498:[C8H6N2]+H+;131.0804:[C9H7N+H]+H+;151.0515:[C7H5N2O2+H]+H+;153.0668:[C8H11NO2]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;172.073:[C10H7N2O]+H+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H15N2O]+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C14H13NO3]+H+ UHFFFAOYSA FZNGVEZFQKACKD 197.19057306941627 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;92.0581_2.5;94.0733_2.7;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;114.0556_118.6;115.0587_8.1;119.073_6.2;121.0846_62.4;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;172.073_3.9;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 35 67 385 385_CNP0311350 0.3482342923665622
0.5579347623475599 InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18) 1113.0;360.0;1225.0;1326.0;1125.0;1058.0;1773.0;1529.0;1201.0;305.0;305.0;1529.0;1729.0;1990.0;1990.0;1890.0;1529.0;1834.0;2285.0;796.0;1629.0;1729.0;1889.0;1989.0;853.0;653.0;653.0;1834.0;753.0;1729.0;1244.0;1013.0;1070.0;1944.0;1673.0;1944.0;1324.0;348.0;1685.0;1596.0;2144.0 2 58.0657:[C][C][N][C];68.0498:[C][C][N][C][C];69.0567:[C][C][N][C][C];71.0363:[C]([C][N])O[C];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([c]n[c][c]1)[C];84.0446:[C]([C][N][C])O[C];86.0605:[C]1[C][N][C][C]O1;87.0639:[C]1[C][N][C][C]O1;92.0581:c1([c]n[c]c1[c])[C];94.0733:c1([c]n[c]c1[c])[C];95.0621:[C][C][N][C][c][c][n];96.0461:[C]([C][N][C][c][c])[O];97.0527:[C]([C][N][C][c][c])[O];104.0582:c1([c]nc([c])c1[c])[C];105.0457:c1([c]n[c]c1[c])[C][N];112.0402:c([c])([c][c][n])C(=O)[O];113.0357:[c]1[c][c][c]c2c1[c][c]n2;119.073:[c]([c])c1c([c]nc1[c])[C];120.0813:[c]([c])c1c([c]nc1[c])[C];121.0846:[C][C][N][C]c1[c]n[c][c]1;122.0898:[C][C][N][C]c1[c]n[c][c]1;127.0487:[c]1[c][c][c]c2c1c([c]n2)[C];129.0662:[c]1[c][c][c]c2c1c([c]n2)[C];130.0643:[c]1[c][c][c]c2c1c([c]n2)[C];131.0498:[c]([c])c1c([c]nc1[c])[C][N];131.0804:[c]1[c][c][c]c2c1c([c]n2)[C];151.0515:[c]([c]c1[c]c([c]n1)[C])C(=O)[O];168.0799:[c]1[c][c][c]c2c1c([c]n2)[C]N([C])[C];171.1018:[c]1[c][c][c]c2c1c([c]n2)[C][N][C][C];172.073:[c]1[c]c([c]c2c1c([c]n2)[C][N])[C]=O;187.1238:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];188.1075:[c]1[c][c][c][c]c1[c][C]N2[C][C]O[C][C]2;188.1253:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];205.1352:[c]([c])c1c([c]nc1[c])[C]N2[C][C]O[C][C]2;215.1197:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;216.1032:[c]1[c]c([c][c]c1[c][C]N2[C][C]O[C][C]2)[C]=O;233.1292:[c]1[c]c([c]c2c1c([c]n2)[C][N][C][C]O[C])[C][O];234.132:[C][C]N([C][C])[C]c1[c]nc([c][c]C(=O)[O])c1[c];243.1145:[c]1[c]c([c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3)[C]=O;244.0972:[c]1[c]c([c][c]c1c([c])[C]N2[C][C]O[C][C]2)C(=O)[O] 260.116092372 CNP0397315 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H6NO-H]+;77.0395:[C6H2+2H]+H+;78.0419:[C5H4N]+;84.0446:[C4H8NO-2H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H6N]+;105.0457:[C6H5N2]+;112.0402:[C5H4NO2+H]+H+;113.0357:[C8H4N-H]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H8N2]+H+;122.0898:[C7H8N2+H]+H+;127.0487:[C9H7N-2H]+;129.0662:[C9H7N]+;130.0643:[C9H7N]+H+;131.0498:[C8H7N2]+;131.0804:[C9H7N+H]+H+;151.0515:[C8H6NO2+2H]+H+;168.0799:[C11H10N2-2H]+;171.1018:[C11H11N2]+;172.073:[C10H6N2O+H]+H+;187.1238:[C12H15N2]+;188.1075:[C12H12NO+H]+H+;188.1253:[C12H15N2]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA PGNDNJYNINUQIJ 193.9545477785229 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;127.0487_3.6;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;168.0799_5.7;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 41 67 385 385_CNP0397315 0.3485333363319273
0.544979195496888 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18) 360.0;2037.0;448.0;1325.0;1630.0;1572.0;1784.0;1730.0;1630.0;865.0;765.0;753.0;1530.0;1838.0;1672.0;853.0;1572.0;405.0;2167.0;1248.0;1148.0;1224.0;1048.0;961.0;1061.0;1248.0;1672.0;1324.0;2449.0;2549.0;1785.0;2649.0;820.0;1685.0;1325.0;808.0;1574.0;448.0;2167.0 2 68.0498:[c][c][c][c][N];71.0363:c([c])([C]=O)[n];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([c])[c][c]n[c]1;84.0446:[c]([c])[c]N=[C][O];91.0551:[c]1[c][c][c][c]c1[c];92.0581:[c]1[c][c][c]c([c]1)[n];96.0461:C([C])([C])([C])O[C]=[N];97.0527:C([C])([C])([C])O[C]=[N];103.0547:[C]([C])([C])OC(=[N])[O];104.0582:[c]1[c][c][c]c(c1[c])[n];105.0457:[c]1[c][c]c(c([c]1)[n])[N];112.0402:[C]([C])([C])OC(=N[c])[O];113.0357:[c]1[c][c][c]c2c1[c][c]n2;114.0556:[C]([C])([C])OC(=N[c])[O];115.0587:C([C])([C])([C])OC(=[N])[O];119.073:[c]([c][c])c1[c]c([C])n[c]1;126.0428:[c]1[c][c][c]c2c1[c]c([C])n2;127.0487:[c]1[c][c][c]c2c1[c]c([C])n2;128.0646:C([C])([C])([C])OC(=N[c])[O];129.0662:[c]1[c][c][c]c2c1[c]c([C])n2;130.0643:[c]1[c][c]c(c2c1[c][c]n2)[N];131.0498:[c]1[c][c]c(c2c1[c][c]n2)[N];131.0804:[c]1[c][c][c]c2c1[c]c([C])n2;151.0515:[c][c][c][c]N=C([O])O[C]([C])[C];153.0668:[c]([c])[c]N=C([O])OC([C])([C])[C];168.0799:c([c])([c][n])N=C([O])OC([C])([C])[C];170.0973:c([c])([c][n])N=C([O])OC([C])([C])[C];171.072:[c]1[c][c]c([c][c]1)N=[C]OC([C])([C])[C];171.1018:c([c])([c][n])N=C([O])OC([C])([C])[C];172.073:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C];188.1075:[c]1[c][c]c([c]c1[c])N=[C]OC([C])([C])[C];206.1189:[c]1[c][c]c([c]c1[c])N=C([O])OC([C])([C])[C];215.1197:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];216.1032:[c]1[c][c]c([c]c1[c][c])N=C([O])OC([C])([C])[C];233.1292:[c]1[c][c]c(c2c1[c][c]n2)N=C([O])OC([C])([C])[C];234.132:c1([c])[c]c([C])nc1c([c])N=C([O])OC([C])([C])[C];243.1145:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C]OC([C])([C])[C];244.0972:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=C([O])O[C]([C])[C] 260.116092372 CNP0273871 C14H16N2O3 68.0498:[C4H3N+2H]+H+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H3+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H3NO+2H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H5N]+H+;105.0457:[C6H4N2]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C8H5N-2H]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H10NO2-H]+;119.073:[C8H6N+2H]+H+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H10NO2]+;129.0662:[C9H6N]+H+;130.0643:[C8H5N2]+H+;131.0498:[C8H5N2+H]+H+;131.0804:[C9H6N+2H]+H+;151.0515:[C8H10NO2-H]+;153.0668:[C8H12NO2-H]+;168.0799:[C8H12N2O2]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H11NO-2H]+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H6N2O+H]+H+;188.1075:[C12H12NO+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H14NO2]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA UEKVIPKRDYCBKA 189.45081135750536 68.0498_29.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;168.0799_5.7;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0273871 0.34378750738530567
0.5170870039823194 InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19) 613.0;360.0;708.0;448.0;708.0;696.0;1225.0;1325.0;796.0;348.0;348.0;1325.0;1584.0;1584.0;1672.0;1572.0;1784.0;2648.0;1530.0;1730.0;1672.0;1573.0;1573.0;1673.0;1685.0;1585.0;1685.0;1325.0;1225.0;2648.0;1673.0;1773.0;1836.0;1684.0;1325.0;1324.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])([C])N=[C];69.0567:[C]([C])([C])N=[C];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([C])[O];86.0605:[C]([C])([C])N=[C][O];87.0639:[C]([C])([C])N=[C][O];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])([C])N=[C][C][c];95.0621:[C]([C])([C])N=[C][C][c];96.0461:[C]([C])N=C([C][c])[O];97.0527:[C]([C])N=C([C][c])[O];104.0582:[c]1[c][c][c]c([c]1)n[c];112.0402:c([c])([c]n[c][O])[c][O];113.0357:[c]([C]C(=[N])[O])c([n])[O];115.0587:[c]([C]C(=[N])[O])c([n])[O];128.0646:[C]([C])N=C([C][c][c][O])[O];131.0498:[c]1[c][c]c([c][c]1)c([c][C])[O];141.0662:[C]([C])N=C([C][c]c([n])[O])[O];142.0728:[C]([C])N=C([C][c]c([n])[O])[O];151.0515:[C]([C])([C])N=[C][C]c([c][O])[c][O];153.0668:[C]([C])([C])N=[C][C]c([c][O])[c][O];168.0799:[C]([C])([C])N=[C][C]c([c][O])c([n])[O];169.0615:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0694:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0973:[C]([C])([C])N=C([C][c]c(n[c])[O])[O];171.072:[C]([C])N=C([C]c([c][O])c([n])[O])[O];172.073:[C]([C])N=C([C]c([c][O])c([n])[O])[O];206.1189:[c]([c][c][c]c([c][C]C(=N[C]([C])[C])[O])[O])[c];215.1197:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];216.1032:[c]1[c][c]c([c][c]1)c([c][C]C(=N[C]([C])[C])[O])[O];233.1292:[c]1[c][c][c]c([c]1)nc([c][C]C(=N[C]([C])[C])[O])[O];243.1145:[c]1[c][c]c2c([c]1)nc(c([C][C]=N[C]([C])[C])c2[O])[O];244.0972:[c]1[c][c]c2c([c]1)nc(c([C]C(=N[C][C])[O])c2[O])[O] 260.116092372 CNP0422630 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H3N+2H]+H+;112.0402:[C5H3NO2+2H]+H+;113.0357:[C4H4N2O2]+H+;115.0587:[C4H4N2O2+2H]+H+;128.0646:[C6H8NO2+H]+H+;131.0498:[C9H7O]+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H10NO2-H]+;153.0668:[C8H10NO2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;206.1189:[C12H15NO2]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA KPOCDUZAWSRFAC 179.7546645015579 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;115.0587_8.1;128.0646_5.1;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0422630 0.3458135332374809
0.513237511354976 InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18) 2036.0;360.0;448.0;1613.0;808.0;908.0;1920.0;1613.0;1921.0;1713.0;1256.0;1920.0;2020.0;2120.0;1224.0;2021.0;1349.0;1921.0;1056.0;1156.0;1256.0;1614.0;1144.0;1714.0;1756.0;1056.0;1256.0;696.0;696.0;796.0;1756.0;696.0;796.0;1572.0;348.0;1684.0;1213.0;1671.0;1713.0;1521.0;753.0;1061.0;1936.0 2 71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c][c][c][c][C][C];84.0446:[C]([C])([C])N=[C][O];85.0402:[C]([C])(N=[C][O])[N];86.0605:[C]([C])([C])N=[C][O];91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]([c][c][c][C][C])[c];93.0706:[c]([c][c][c][C][C])[c];94.0733:[c]([c][c][c][C][C])[c];96.0461:[c]([c][c])[c][c]O[C];97.0404:C([C])([C])(N=[C][O])[N];97.0527:C([C])(=N[C]([C])[C])[O];98.0479:C([C])([C])(N=[C][O])[N];103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0582:[c]1[c][c]c([C][C])[c][c]1;105.0707:[c]1[c][c]c([C][C])[c][c]1;112.0402:[C]([C]C(=N[C][C])[O])[O];113.0357:C=1([C]C(=N[C]N1)[O])[O];114.0556:[C]([C]C(=N[C][C])[O])[O];115.0587:[C]([C])(N=[C][O])N=[C][O];123.056:[C]=1[C]C(=NC([C])([C])N1)[O];125.0715:[C]=1[C]C(=NC([C])([C])N1)[O];126.0428:C=1([C]C(=N[C]([C])N1)[O])[O];127.0487:C=1([C]C(=N[C]([C])N1)[O])[O];128.0646:C=1([C]C(=N[C]([C])N1)[O])[O];129.0662:C([C])([C])(N=[C][O])N=[C][O];141.0662:C=1([C]C(=NC([C])([C])N1)[O])[O];142.0728:C=1([C]C(=NC([C])([C])N1)[O])[O];151.0515:[C]1([C][C]2N=C([C]1C(=N2)[O])[O])[c];153.0668:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];172.073:[c]([c])[c][C]1[C]C2([C])N=[C][C]1C(=N2)[O];188.1075:[c]1[c][c]c([C]2[C][C]([C])N=C([C]2)[O])[c][c]1;205.1352:[c]1[c][c]c([C]([C][C][C])[C][C][O])c([c]1)O[C];206.1189:[c]([c])c([C][C][C]([C])N=[C][O])c([c][c])O[C];215.1197:[c]1[c][c]c([C]2[C]C([C])([N])N=[C][C]2)c([c]1)O[C];216.1032:[c]1[c][c]c([C]2[C][C]([C])N=C([C]2)[O])c([c]1)O[C];233.1292:[c]1[c][c]c([C]2[C]C([C])([N])N=C([C]2)[O])c([c]1)O[C];234.132:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];235.1348:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];243.1145:[c]1[c][c]c([C]2[C]C3([C])N=[C][C]2C(=N3)[O])c([c]1)O[C];244.0972:[c]1[c][c]c([C]2[C][C]3N=C([C]2C(=N3)[O])[O])c([c]1)O[C] 260.116092372 CNP0398626 C14H16N2O3 71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C6H3+2H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H6NO]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H6NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;96.0461:[C6H7O]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H3N2O2+H]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H5N2O2+H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C5H6N2O2+H]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H9N2O2]+;172.073:[C10H9N2O-H]+;188.1075:[C12H11NO+2H]+H+;205.1352:[C13H15O2+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C14H16O3+H]+H+;235.1348:[C14H16O3+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA GCJMOFKZDMMILQ 178.41646754359877 71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;235.1348_2.8;243.1145_3.4;244.0972_4.1 43 67 385 385_CNP0398626 0.38418268119756804
0.4585646883993292 InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3 1569.0;360.0;1817.0;1917.0;1584.0;1570.0;1684.0;2021.0;1717.0;1921.0;1718.0;653.0;1224.0;1685.0;1585.0;1201.0;1585.0;1569.0;1326.0;1381.0;1481.0;1001.0;1001.0;1121.0;1786.0;1201.0;1586.0;1572.0;1772.0;1380.0;1280.0;1180.0;908.0;1180.0;1380.0;2182.0;1180.0 2 58.0657:[c]([C])n[C];68.0498:c([C])([c][C])[n];69.0567:c([C])([c][C])[n];77.0395:[C]1=[C][C]([C][C]1)[c];78.0419:c([C])([c][c][C])[n];79.0539:[C]1=[C][C]([C][C]1)[c];91.0551:[C]=[C][C]([C])[c][c][C];92.0581:[C]=[C][C][c]c([C])[n];93.0706:[C]=[C][C]([C])[c][c][C];94.0733:c([C])(c([c][C])[C])[n];95.0621:c1([C])[c]c([C])nn1;96.0461:[C]1=[C][C]([C][C]1[O])[c];103.0547:[C]1=[C][C]([C][C]1)[c][c][C];104.0582:[C]1=[C][C]([C][C]1)[c][c][C];105.0457:c1([C])c(c([C])nn1)[C];105.0707:[C]1=[C][C]([C][C]1)[c][c][C];112.0402:C([C]n[c])(F)(F)F;113.0357:C([C]n[n])(F)(F)F;119.073:[C]1=[C][C]([C][C]1)[c]c([C])[n];120.0813:[C]1=[C][C]([C][C]1)[c]c([C])[n];121.0846:c1([C])c(c([C])nn1)[C][C];122.0898:c1([C])c(c([C])nn1)[C][C];126.0428:[c]([C])n[C]C(F)(F)F;129.0662:[C]1=[C][C]([C][C]1)c([c][C])[c][C];131.0498:[C]=[C][C]c1c([C])nnc1[C];131.0804:[C]1=[C][C]([C][C]1)c([c][C])[c][C];151.0515:[c]([C])n([C]C(F)(F)F)n[c];153.0668:[c]([C])n([C]C(F)(F)F)n[c];169.0615:c1([C])c(c([C])n([C][C](F)F)n1)[C];170.0694:c1([C])c(c([C])n([C][C](F)F)n1)[C];171.072:c1([C])c(c([C])n([C][C](F)F)n1)[C];171.1018:[C]1=[C][C]([C][C]1)c2c([C])nn([C])c2[C];172.073:c1([C])c(c([C])n([C][C](F)F)n1)[C];188.1075:c1([C])c(c([C])n([C][C](F)F)n1)[C][C];206.1189:[c]([C])c(c([C])n[C]C(F)(F)F)[C]([C])[C];216.1032:c1([C])c(c([C])n([C][C](F)F)n1)[C][C][C][O];243.1145:[C]1=[C][C]([C][C]1)c2c([C])nn([C]C(F)(F)F)c2[C] 260.11364776 CNP0010529 C12H15F3N2O 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;77.0395:[C6H5]+;78.0419:[C5H6N-2H]+;79.0539:[C6H5+H]+H+;91.0551:[C7H8-H]+;92.0581:[C6H6N]+;93.0706:[C7H8]+H+;94.0733:[C6H7N]+H+;95.0621:[C5H6N2]+H+;96.0461:[C6H7O]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0457:[C6H7N2-2H]+;105.0707:[C8H8]+H+;112.0402:[C3H2F3N+2H]+H+;113.0357:[C2H2F3N2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;126.0428:[C4H5F3N+H]+H+;129.0662:[C10H11-2H]+;131.0498:[C8H9N2-2H]+;131.0804:[C10H11]+;151.0515:[C5H5F3N2]+H+;153.0668:[C5H5F3N2+2H]+H+;169.0615:[C8H9F2N2-2H]+;170.0694:[C8H9F2N2-H]+;171.072:[C8H9F2N2]+;171.1018:[C11H13N2-2H]+;172.073:[C8H9F2N2]+H+;188.1075:[C9H11F2N2+2H]+H+;206.1189:[C10H12F3N+2H]+H+;216.1032:[C10H13F2N2O]+H+;243.1145:[C12H13F3N2]+H+ UHFFFAOYSA YAZHTPRBHQLVTK 159.4105848351612 58.0657_4.6;68.0498_29.3;69.0567_5.3;77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;126.0428_40.0;129.0662_6.9;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;216.1032_9.4;243.1145_3.4 37 67 385 385_CNP0010529 0.32456538922358413
0.4212729628136382 InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3 1422.0;843.0;710.0;448.0;610.0;1409.0;1877.0;1101.0;1101.0;1465.0;1904.0;1704.0;710.0;753.0;653.0;1224.0;1529.0;1529.0;753.0;653.0;2167.0;2067.0;1629.0;961.0;1529.0;1584.0;2342.0;1303.0;1378.0;653.0;753.0 2 58.0657:[C]([C])[C][n];68.0498:C(=[C])([C])[C][n];69.0567:C(=[C])([C])[C][n];71.0363:n([C])([c])c=O;78.0419:[c]([c])c([c])n[c];84.0446:[C](=[C])[C]nc=O;85.0402:[n][c]n([C])c=O;86.0605:[C]([C])[C]nc=O;92.0581:C(=[C])([C])[C]n([c])[c];94.0733:C(=[C])([C])[C]n([c])[c];95.0621:C(=[C])([C])[C]n[c][n];96.0461:C(=[C])([C])[C]nc=O;97.0527:C(=[C])([C])[C]nc=O;112.0402:c([c])(c([c])O[C])O[C];121.0846:C(=[C])([C])[C]n[c]n[c][c];122.0898:C(=[C])([C])[C]n[c]n[c][c];123.056:C(=[C])([C])[C]n([c][n])c=O;125.0715:C(=[C])([C])[C]n([c][n])c=O;130.0643:C(=[C])([C])[C]n1[c]n[c][c][c]1;131.0498:C(=[C])([C])[C]n1[c]n[c][c][c]1;141.0662:[c]([c]c([c]O[C])O[C])c=O;151.0515:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0668:[c]([c]c(c([c])O[C])O[C])c=O;172.073:C(=[C])([C])[C]n1[c]nc([c][c])[c]c1=O;206.1189:C(=[C])([C])[C]n([c])c(c([c])[c][c][c]O[C])=O;215.1197:C(=[C])([C])[C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];216.1032:C(=[C])([C])[C]n([c])c(c1[c][c]c([c][c]1)O[C])=O;233.1292:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.132:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1145:C(=[C])([C])[C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C];244.0972:[C](=[C])[C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C] 260.116092372 CNP0118004 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;86.0605:[C4H5NO+2H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;112.0402:[C6H8O2]+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8O3]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA XPVPKLRJEIDKQB 146.44688323424208 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0118004 0.3155676832094817
0.4133329596105678 InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 843.0;1470.0;448.0;1570.0;1469.0;1469.0;1673.0;305.0;1672.0;1573.0;1673.0;1291.0;1224.0;2446.0;2067.0;2167.0;348.0;448.0;2550.0;2650.0;2167.0;2067.0;1629.0;1729.0;2450.0;865.0;2446.0;2650.0;1584.0;1964.0;1303.0;1482.0;1965.0;2167.0 2 68.0498:[c]([c][c][C])[n];69.0567:[c]([c][c][C])[n];71.0363:[c]([C])n[C]=O;84.0446:c([C])([c])n[C]=O;85.0402:[c]([C])nn[C]=O;95.0621:c1([C])[c]c([C])nn1;96.0461:[c][c][c][c][c]O[C];97.0404:c([C])([c])n([C]=O)[n];98.0479:c([C])([c])n([C]=O)[n];105.0457:c1([C])[c]c([C])n([C])n1;112.0402:c([c])(c([c])O[C])O[C];113.0357:[c]([c][c]O[C])C([n])=O;121.0846:c1([C])[c]c([C])n([C][c])n1;122.0898:c1([C])[c]c([C])n([C][c])n1;123.056:c1([C])[c]c([C])n([C]=O)n1;125.0715:c1([C])[c]c([C])n([C]=O)n1;126.0428:[c]([c][c]O[C])C(n[n])=O;127.0487:[c]([c][c]O[C])C(n[n])=O;130.0643:c1([C])[c]c([C])n([C][c][c])n1;131.0498:c1([C])[c]c([C])n([C][c][c])n1;141.0662:[c]([c]c([c]O[C])O[C])[C]=O;142.0728:[c]([c]c([c]O[C])O[C])[C]=O;151.0515:[c][c]c([c][c]O[C])C(n[n])=O;153.0668:[c]1[c]c([c]c(c1[O])O[C])[C]=O;169.0615:[c]([c]c(c([c])O[C])O[C])C([n])=O;170.0694:[c]([c]c([c]O[C])O[C])C(n[n])=O;172.073:c1([C])[c]c([C])n(C(c([c])[c][c])=O)n1;206.1189:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c];215.1197:[c]1[c]c([c]c([c]1)O[C])[C]n2c([C])[c]c([C])n2;216.1032:[c]1[c]c([c]c([c]1)O[C])C(nc([C])[c][c][C])=O;233.1292:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c][c][C];234.132:c1([C])[c]c([C])n([C][c][c]c(c([c])O[C])O[C])n1;243.1145:[c]1[c]c([c]c(c1O[C])O[C])[C]n2c([C])[c]c([C])n2;244.0972:[c]1[c]c([c]c(c1O[C])O[C])C(n2c([C])[c][c]n2)=O 260.116092372 CNP0287215 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H3NO+H]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;95.0621:[C5H7N2]+;96.0461:[C6H6O+H]+H+;97.0404:[C4H4N2O]+H+;98.0479:[C4H4N2O+H]+H+;105.0457:[C6H7N2-2H]+;112.0402:[C6H8O2]+;113.0357:[C5H4NO2+2H]+H+;121.0846:[C7H7N2+H]+H+;122.0898:[C7H7N2+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;126.0428:[C5H4N2O2+H]+H+;127.0487:[C5H4N2O2+2H]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;142.0728:[C7H7O3+2H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C8H6O3+2H]+H+;169.0615:[C8H8NO3+2H]+H+;170.0694:[C7H7N2O3+2H]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C14H16NO2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HQUSXGZKUOWKDF 143.68670438442126 68.0498_29.3;69.0567_5.3;71.0363_4.1;84.0446_20.0;85.0402_4.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;98.0479_21.9;105.0457_5.2;112.0402_8.7;113.0357_6.1;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 34 67 385 385_CNP0287215 0.31218646028357444
0.3959368361009926 InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3 843.0;710.0;448.0;610.0;1365.0;1877.0;1101.0;1101.0;1904.0;1704.0;710.0;753.0;1265.0;653.0;1365.0;1224.0;1529.0;1529.0;753.0;653.0;2167.0;2067.0;1629.0;961.0;1529.0;1584.0;2342.0;1303.0;1378.0;653.0;753.0 2 68.0498:[C]([C])=[C][C][n];69.0567:[C]([C])=[C][C][n];71.0363:[C]([C])nc=O;78.0419:[c]([c])c([c])n[c];84.0446:[C](=[C])[C]nc=O;85.0402:[n][c]n([C])c=O;92.0581:[C]([C])=[C][C]n([c])[c];94.0733:[C]([C])=[C][C]n([c])[c];95.0621:[C]([C])=[C][C]n[c][n];96.0461:[C]([C])=[C][C]nc=O;97.0404:[C]([C])n([c][n])c=O;97.0527:[C]([C])=[C][C]nc=O;98.0479:[C]([C])n([c][n])c=O;112.0402:c([c])(c([c])O[C])O[C];121.0846:[C]([C])=[C][C]n[c]n[c][c];122.0898:[C]([C])=[C][C]n[c]n[c][c];123.056:[C]([C])=[C][C]n([c][n])c=O;125.0715:[C]([C])=[C][C]n([c][n])c=O;130.0643:[C]([C])=[C][C]n1[c]n[c][c][c]1;131.0498:[C]([C])=[C][C]n1[c]n[c][c][c]1;141.0662:[c]([c]c([c]O[C])O[C])c=O;151.0515:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0668:[c]([c]c(c([c])O[C])O[C])c=O;172.073:[C]([C])=[C][C]n1[c]nc([c][c])[c]c1=O;206.1189:[C]([C])=[C][C]n([c])c(c([c])[c][c][c]O[C])=O;215.1197:[C]([C])=[C][C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];216.1032:[C]([C])=[C][C]n([c])c(c1[c][c]c([c][c]1)O[C])=O;233.1292:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.132:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1145:[C]([C])=[C][C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C];244.0972:[C](=[C])[C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C] 260.116092372 CNP0395894 C14H16N2O3 68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H7NO]+;98.0479:[C4H4N2O+H]+H+;112.0402:[C6H8O2]+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8O3]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA OTHGQAVFSGHQTI 137.63929974843418 68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;85.0402_4.7;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;112.0402_8.7;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0395894 0.3095446864621925
0.3680337462587308 InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2 348.0;348.0;708.0;448.0;708.0;808.0;908.0;796.0;1784.0;696.0;796.0;1584.0;1684.0;796.0;696.0;1244.0;696.0;448.0;808.0;908.0;1156.0;1056.0;1056.0;1156.0 2 77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;96.0461:[C](=[C])[C]O[C]C#[C];103.0547:[c]1[c][c][c]c([c]1)C#[C];104.0582:[c]1[c][c]c2[C][C]c2[c]1;105.0707:[c]1[c][c]c2[C][C]c2[c]1;112.0402:[c]1[c][c][c]c([c]1)C#C[C];113.0357:[c]1[c][c][c]c([c]1)C#C[C];114.0556:[c]1[c][c][c]c([c]1)C#C[C];115.0587:[c]1[c][c][c]c([c]1)C#C[C];126.0428:[c]1[c][c]c2[C][C](C#[C])c2[c]1;127.0487:[c]1[c][c]c2[C][C](C#[C])c2[c]1;128.0646:[c]1[c][c]c2[C][C](C#[C])c2[c]1;129.0662:[c]1[c][c]c2[C][C](C#[C])c2[c]1;131.0498:[c]1[c][c]c2[C][C](c2[c]1)O[C];141.0662:[c]1[c][c]c2[C][C](C#C[c])c2[c]1;151.0515:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;153.0668:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;169.0615:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;170.0694:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;171.072:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1 260.120115132 CNP0205012 C19H16O 77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;96.0461:[C6H5O+2H]+H+;103.0547:[C8H5+H]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C9H5-H]+;113.0357:[C9H5]+;114.0556:[C9H5]+H+;115.0587:[C9H5+H]+H+;126.0428:[C10H6]+;127.0487:[C10H6]+H+;128.0646:[C10H6+H]+H+;129.0662:[C10H6+2H]+H+;131.0498:[C9H8O-H]+;141.0662:[C11H6+2H]+H+;151.0515:[C12H7]+;153.0668:[C12H7+H]+H+;169.0615:[C12H10O-H]+;170.0694:[C12H10O]+;171.072:[C12H10O]+H+ UHFFFAOYSA MPDRAEUSYLIEHX 127.93936431295744 77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6 24 67 385 385_CNP0205012 0.30941384810127764
0.3467949535347485 InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3 1101.0;843.0;460.0;1001.0;2034.0;1729.0;1834.0;1001.0;1101.0;1201.0;1934.0;1629.0;1834.0;1529.0;1396.0;1244.0;653.0;1144.0;753.0;1729.0;1224.0;796.0;696.0;2167.0;1113.0;1584.0;1191.0;1303.0;1291.0;1596.0;2167.0 2 58.0657:[C]([C])[N][C];71.0363:C([C])([N][C])=O;77.0395:[C][C][c]c([c])[C];78.0419:[C]1[C][c][c][C][N]1;79.0539:[C][C][c]c([c])[C];84.0446:[C]([C])[N]C([C])=O;86.0605:[C]([C])[N]C([C])=O;87.0639:[C]([C])[N]C([C])=O;91.0551:[C][C]c([c])c([c])[C];92.0581:[C]1[C][c]c([c])[C][N]1;93.0706:[C][C]c([c])c([c])[C];94.0733:[C]1[C][c]c([c])[C][N]1;95.0621:C([C][C][N][C][C])#N;96.0461:[C]([C])N([C])C([C])=O;97.0404:C([C]C([N][C])=O)#N;97.0527:[C]([C])N([C])C([C])=O;98.0479:C([C]C([N][C])=O)#N;104.0582:[C]1[C]c([c])c([c])[C][N]1;112.0402:c([c])(c([c])O[C])O[C];123.056:C([C]C(N([C][C])[C])=O)#N;125.0715:C([C]C(N([C][C])[C])=O)#N;130.0643:C([C][C]N1[C][C][c][c][C]1)#N;131.0498:c1([C])[c][c]c([c]c1[C])O[C];172.073:C([C]C(N1[C][C][c]c([c][c])[C]1)=O)#N;206.1189:[C]1[C]c2[c]c(c([c]c2[C]N1[C])O[C])O[C];215.1197:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1)O[C])#N;216.1032:[C]1[C]c2[c]c(c([c]c2[C]N1[C][C])O[C])O[C];233.1292:C([C][C][N][C]c1[c]c(c([c]c1[C])O[C])O[C])#N;234.132:C([C][C]N1[C][C][c]c([c]c([c]O[C])O[C])[C]1)#N;243.1145:C([C][C]N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])#N;244.0972:C([C]C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])[O])=O)#N 260.116092372 CNP0385298 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H7-2H]+;78.0419:[C5H6N-2H]+;79.0539:[C6H7]+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0551:[C7H8-H]+;92.0581:[C6H7N-H]+;93.0706:[C7H8]+H+;94.0733:[C6H7N]+H+;95.0621:[C5H6N2]+H+;96.0461:[C5H8NO-2H]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H8NO-H]+;98.0479:[C4H4N2O+H]+H+;104.0582:[C7H8N-2H]+;112.0402:[C6H8O2]+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C9H8O-H]+;172.073:[C10H8N2O]+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ULPHKIOVWKTWFC 120.55613473821433 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;104.0582_10.0;112.0402_8.7;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0385298 0.31098277163313737
0.2730352958944801 InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3 360.0;448.0;1244.0;1092.0;1144.0;1044.0;1440.0;1508.0;1408.0;1308.0;896.0;796.0;1079.0;883.0;1440.0;1704.0 2 77.0395:[C]=1[C][C][C][C][C]1;78.0419:[C]=1[C][C][C][C][C]1;79.0539:[C]=1[C][C][C][C][C]1;92.0581:[C]1[C][C]([C])C1([C])[C];93.0706:[C]1[C][C]([C])C1([C])[C];94.0733:[C]1[C][C]([C])C1([C])[C];104.0582:[C]=1[C][C]2[C][C]([C]1)[C]2[C];105.0707:[C]=1[C][C]2[C][C]([C]1)[C]2[C];126.0428:[O][C]P(O[C])O[C];151.0515:[C](=[C])[C]([O])P(O[C])O[C];215.1197:[C]=1[C][C]2[C][C](C1[C]([O])[P]O[C])C2([C])[C];216.1032:[C]=1[C][C]2[C][C](C1[C]([O])[P](=O)O[C])[C]2[C];233.1292:[C]1[C][C](C(=[C])[C]([O])P(O[C])O[C])C1([C])[C];234.132:[C]1([C])[C][C]([C][C]([O])P(O[C])O[C])C1([C])[C];243.1145:[C]=1[C][C]2[C][C](C1[C]P(=O)(O[C])O[C])C2([C])[C];244.0972:[C]=1[C][C]2[C][C](C1[C]([O])P(=O)(O[C])O[C])[C]2[C] 260.117745782 CNP0025951 C12H21O4P 77.0395:[C6H7-2H]+;78.0419:[C6H7-H]+;79.0539:[C6H7]+;92.0581:[C7H10-2H]+;93.0706:[C7H10-H]+;94.0733:[C7H10]+;104.0582:[C8H10-2H]+;105.0707:[C8H10-H]+;126.0428:[C3H8O3P+2H]+H+;151.0515:[C5H9O3P+2H]+H+;215.1197:[C11H17O2P+2H]+H+;216.1032:[C10H14O3P+2H]+H+;233.1292:[C11H19O3P+2H]+H+;234.132:[C11H20O3P+2H]+H+;243.1145:[C12H19O3P]+H+;244.0972:[C11H18O4P-H]+ UHFFFAOYSA FXHOTHKTMNVZEB 94.91510641848198 77.0395_4.4;78.0419_3.2;79.0539_3.1;92.0581_2.5;93.0706_21.9;94.0733_2.7;104.0582_10.0;105.0707_12.5;126.0428_40.0;151.0515_8.1;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 16 67 385 385_CNP0025951 0.2794077031919353
1.0 InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3 612.0;808.0;348.0;348.0 2 83.0838:[C]([C])[C][C]=[C][C];95.0854:[C]([C])[C][C]=[C][C]=[C];149.1312:[C]([C])[C][C]=[C][C]=[C][C][N][C][C];183.1741:[C]([C])[C][C]=[C][C]=[C][C][N][C][C]([C])[O] 239.224914548 CNP0283675 C15H29NO 83.0838:[C6H10]+H+;95.0854:[C7H11]+;149.1312:[C10H16N-H]+;183.1741:[C11H20NO]+H+ UHFFFAOYSA IPGLKLMWYXMYAB 144.46483426408977 83.0838_119.9;95.0854_371.1;149.1312_119.9;183.1741_371.1 4 32 922 922_CNP0283675 0.9899913827115009
0.9989078848448572 InChI=1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3 753.0;896.0;1113.0;348.0;1506.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C][C])[C][C][C][C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C]1[C][C][C]2[C][C][C][C]N12;183.1741:[C]1[C][C][C]2[C][C][C]N2[C]1[C][C][C][O] 239.224914548 CNP0163121 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H17-2H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H20NO]+H+ UHFFFAOYSA NDGNYHJTNRNBRT 144.30706202920473 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0163121 1.0
0.8693546063871094 InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3 653.0;896.0;908.0;653.0;1113.0 2 83.0838:[C]1[C][C]([C])[N][C]1;95.0854:[C]([C][C][C])[C][C][C];123.1168:[C]([C][C][C][C][C])[C][C][C];149.1312:[C]([C])[C][C]1[C][C][C]2[C][C][C]N12;183.1741:[C]([C][C][C][C]1[C][C][C][N]1)[C][C]([C])[O] 239.224914548 CNP0094346 C15H29NO 83.0838:[C5H9N]+;95.0854:[C7H13-2H]+;123.1168:[C9H16-H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA MZVMQPFTTQKLEJ 125.59116912843672 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0094346 0.9400420165934404
0.8416121800210377 InChI=1S/C15H29NO/c1-2-6-13-8-5-9-15-11-10-14(16(13)15)7-3-4-12-17/h13-15,17H,2-12H2,1H3 753.0;896.0;1113.0;653.0;1506.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C][C][C][C][C])[C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C]1[C][C][C][C]2[C][C][C]N12;183.1741:[C]([C][C][C]1[C][C][C]([C][C][C])[N]1)[C][O] 239.224914548 CNP0183266 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H17-2H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA AUZXYZYSHDCEQZ 121.58336410137846 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0183266 0.921448909066616
0.8047552232500705 InChI=1S/C15H29NO/c17-16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h17H,1-14H2 796.0;1118.0;1409.0;696.0;1409.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C][C][C][C][C]C([C][C])=[N];183.1741:[C]([C])[C][C][C][C][C]C([C][C][C])=N[O] 239.224914548 CNP0236947 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H16-H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA MIMLVMHHSQXPAY 116.258829949982 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0236947 0.8792828025603047
1.0 InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;696.0;958.0;753.0;653.0;1058.0;610.0;710.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]N=[C][O];154.0737:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]([C])[C])=O;211.1443:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O;212.1472:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O 420.273655632 CNP0179993 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H18N2O2]+H+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA RZIIIIQWCVBQRA 90.68986226658151 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0179993 1.0
1.0 InChI=1S/C22H36N4O4/c1-13(2)11-15-21(29)25-9-5-8-18(25)20(28)24-16(12-14(3)4)22(30)26-10-6-7-17(26)19(27)23-15/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;696.0;958.0;753.0;653.0;1058.0;610.0;710.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]N=[C][O];154.0737:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;166.1243:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C][C])=O;211.1443:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O;212.1472:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O 420.273655632 CNP0331451 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H18N2O2]+H+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA HVKOSBKFPXXLBB 90.68986226658151 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0331451 1.0
0.998851640088216 InChI=1S/C22H36N4O4/c1-5-13(3)17-20(28)24-18(14(4)6-2)22(30)26-12-8-10-16(26)21(29)25-11-7-9-15(25)19(27)23-17/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;610.0;1044.0;753.0;653.0;696.0;610.0;796.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])[C]([C])[C]C(=[N])[O];154.0737:[C]1[C][C]N([C]1C(=N[C])[O])[C]=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];194.1162:[C]1[C][C]N([C]1)C([C]2[C][C][C]N2[C]=O)=O;211.1443:[C]([C])[C]([C])[C]C(=N[C]([C]([C])[C][C])[C]=O)[O];212.1472:[C]([C])[C]([C])[C]N=C([C]1[C][C][C]N1[C]=O)[O] 420.273655632 CNP0292958 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H14N2O2]+;211.1443:[C12H21NO2]+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA XUPOMLOPDVAPNA 90.58571766434936 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0292958 0.7236137364521584
0.998851640088216 InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-9-17(26)21(29)25-10-6-8-16(25)20(28)23-15(12-13(2)3)19(27)24-18/h13-18H,5-12H2,1-4H3,(H,23,28)(H,24,27) 653.0;610.0;1044.0;753.0;653.0;696.0;610.0;796.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]C(=[N])[O];154.0737:[C]1[C][C]N([C]1C(=N[C])[O])[C]=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1)C([C]2[C][C][C]N2[C]=O)=O;211.1443:[C]([C])[C]([C])[C]([C]=O)N=C([C][C][C]([C])[C])[O];212.1472:[C]1[C][C]N([C]1C(=N[C][C][C]([C])[C])[O])[C]=O 420.273655632 CNP0377178 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H14N2O2]+;211.1443:[C12H21NO2]+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA XZNLTBABBQMJHE 90.58571766434936 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0377178 0.7236137364521584
0.7967915393017582 InChI=1S/C27H36N2O2/c1-27(31)18-20-29(19-10-13-21-11-4-2-5-12-21)24(22-14-6-3-7-15-22)25(27)28-26(30)23-16-8-9-17-23/h2-7,11-12,14-15,23-25,31H,8-10,13,16-20H2,1H3,(H,28,30) 1001.0;405.0;2077.0;1056.0;1201.0;958.0;958.0 2 70.0652:[C]([C])[N][C][C];114.0917:[C]1[C][C][C]([C]1)C(=[N])[O];138.1282:[c]([c])c([c])[C][C][C][N][C][C];166.1243:[C]1[C][C][C]([C]1)[C]=N[C]C([C])([C])[O];194.1162:[C]1[C][C][C]([C]1)C(=N[C]([C])C([C])([C])[O])[O];211.1443:[C]1[C][C][C]([C]1)C(=N[C]([C])C([C])([C][C])[O])[O];212.1472:[C]1[C][C][C]([C]1)C(=N[C]C([C])([C][C][N])[O])[O] 420.2776783919999 CNP0278567 C27H36N2O2 70.0652:[C4H8N]+;114.0917:[C6H10NO+H]+H+;138.1282:[C9H13N+2H]+H+;166.1243:[C10H15NO]+H+;194.1162:[C11H18NO2-2H]+;211.1443:[C12H20NO2]+H+;212.1472:[C11H19N2O2]+H+ UHFFFAOYSA OXOBRYHPSDHZHS 72.26091495445392 70.0652_56.5;114.0917_50.9;138.1282_39.6;166.1243_17.2;194.1162_13.4;211.1443_999.0;212.1472_139.5 7 10 412 412_CNP0278567 0.3832992343932904
0.7028673833521948 InChI=1S/C27H36N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7-9,13-14,20,22-23,25H,6,10-12,15-17H2,1-4H3 958.0;1934.0;1868.0;1101.0;1101.0;1201.0 2 70.0652:[C]([C])[C][N][C];138.1282:[C]([C])N([C]([C])[C])[c][c][c][C];166.1243:[C]([C])C1([C])[C][C]([C][C]=C1[C][C])[O];194.1162:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]OC2=O;211.1443:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]([C])OC2=O;212.1472:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]([C])OC2=O 420.277678392 CNP0415816 C27H36N2O2 70.0652:[C4H8N]+;138.1282:[C9H14N+H]+H+;166.1243:[C11H15O+2H]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H17N2O2+H]+H+;212.1472:[C11H17N2O2+2H]+H+ UHFFFAOYSA CMTQZHTYEISAFS 63.74294618788309 70.0652_56.5;138.1282_39.6;166.1243_17.2;194.1162_13.4;211.1443_999.0;212.1472_139.5 6 10 412 412_CNP0415816 0.3377803746530331
0.5177353042191102 InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3 915.0;1934.0;1113.0;1868.0;1101.0;1465.0 2 70.0652:[C][C][N][C][C];138.1282:[C]([C])N([C][C])[c]c([C])[c][C];154.0737:[C]1[C]N([C][C][N]1)[C][C]C(=O)[O];166.1243:[C]([C])C1([C])[C][C]([C][C]=C1[C][C])[O];194.1162:[C]1[C]N([C][C][N]1)[C][C]2[C][C]([C])OC2=O;211.1443:[C]1[C]N([C][C][N]1)[C][C]2[C]([C])[C]([C])OC2=O 420.277678392 CNP0367699 C27H36N2O2 70.0652:[C4H8N]+;138.1282:[C9H14N+H]+H+;154.0737:[C7H11N2O2-H]+;166.1243:[C11H15O+2H]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H16N2O2+2H]+H+ UHFFFAOYSA QZODJIXEZBBWEI 46.95334343017778 70.0652_56.5;138.1282_39.6;154.0737_9.0;166.1243_17.2;194.1162_13.4;211.1443_999.0 6 10 412 412_CNP0367699 0.3003488648592972
0.0694949687988774 InChI=1S/C27H36N2O2/c1-7-24(31)29-21-11-9-8-10-19(21)28-20-15-26(3,4)16-23(30)25(20)22(29)14-18-13-12-17(2)27(18,5)6/h8-12,18,22,28H,7,13-16H2,1-6H3 1058.0;1813.0 2 166.1243:C=1([C]C([C])([C])[C]C(C1[C][C])=O)[N];183.1492:[C]([C])C([N][C][C][C]C([C])([C])[C][C])=O 420.277678392 CNP0118069 C27H36N2O2 166.1243:[C10H14NO+H]+H+;183.1492:[C11H18NO+2H]+H+ UHFFFAOYSA UNOQSTZPCVOPNP 6.302489148590576 166.1243_17.2;183.1492_37.7 2 10 412 412_CNP0118069 0.21022747206922562
1.0 InChI=1S/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)/p-1 2196.0;1056.0;1056.0;1256.0;708.0;808.0;2132.0;1572.0;1572.0;796.0;896.0;796.0;460.0;360.0;360.0;460.0;908.0;448.0;348.0;348.0;360.0;360.0 2 91.054:[c]([c])c([c][C])[c][c];111.0445:[C]([C]c([c][C])c=O)[O];121.0292:[c]1[c]c([c]c([c]1)o)O[C];130.0652:[C]([C]c([c][C])c(=O)o)[O];143.0728:[C]([C])([C]c([c][C])c(=O)o)[O];144.0811:[C]([C])([C]c([c][C])c(=O)o)[O];146.0607:[C]([C])([C][c]c([C])c([c])[c][c])[O];154.0651:[C]([C])([C]c([c][C])c(=O)o[c])[O];155.0694:[C]([C])([C]c([c][C])c(=O)o[c])[O];190.0747:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];191.0761:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];204.0796:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C];216.0801:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;217.0885:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;218.0964:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;219.101:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;227.073:[c]1[c]c([c]c2c1c([C])c([C][C][C])c(=O)o2)O[C];246.0914:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];247.0949:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];248.1067:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];274.0874:[c]1[c]c([c]c2c1c([C])c([C][C][C])c(=O)o2)O[C]C(=O)[O-];275.0901:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C][C]=O 291.08741177991004 CNP0287453 C15H15O6- 91.054:[C7H6]+H+;111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;130.0652:[C6H7O3+2H]+H+;143.0728:[C7H10O3]+H+;144.0811:[C7H10O3+H]+H+;146.0607:[C10H12O-2H]+;154.0651:[C8H10O3]+;155.0694:[C8H10O3]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.101:[C13H13O3+H]+H+;227.073:[C14H13O3-2H]+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H13O5]+H+;275.0901:[C15H15O5]+ UHFFFAOYSA HKBMKYVWVUSDSV 883.334082663949 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 22 28 420 420_CNP0287453 0.4626746323183177
0.9404214249069112 InChI=1S/C15H16O6/c1-8(2)20-15(18)14-9(3)21-12-5-4-10(6-11(12)14)19-7-13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)/p-1 1684.0;1584.0;1903.0;1355.0;1455.0;1772.0;2448.0;2648.0;808.0;908.0;808.0;460.0;360.0;360.0;460.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[c][c]c([c])O[C][C]=O;121.0292:c1([C])c([c]c([c])o1)[C]=O;130.0652:[C]([C])OC([c]c([C])o)=O;143.0728:[C]([C])([C])OC([c]c([C])o)=O;144.0811:[C]([C])([C])OC([c]c([C])o)=O;154.0651:[C]([C])OC(c1c([C])o[c][c]1)=O;155.0694:[C]([C])([C])OC([c]c([C])o[c])=O;170.0629:[c]([c][c]O[C]C(=O)[O-])[c]o[c][C];190.0747:[c]1[c]c([c]c2c1oc([C])c2[C]=O)O[C];191.0761:[c]1[c]c([c]c2c1oc([C])c2[C]=O)O[C];204.0796:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C][C];216.0801:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];217.0885:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];218.0964:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];219.101:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];246.0914:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];247.0949:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];248.1067:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];274.0874:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;275.0901:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O 291.08741177991004 CNP0051315 C15H15O6- 111.0445:[C6H5O2+H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C6H7O3+2H]+H+;143.0728:[C7H10O3]+H+;144.0811:[C7H10O3+H]+H+;154.0651:[C8H7O3+2H]+H+;155.0694:[C8H10O3]+H+;170.0629:[C8H7O4+2H]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.101:[C13H13O3+H]+H+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA ARGFDNOGKMHRLJ 830.7062966876703 111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;154.0651_249.8;155.0694_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 20 28 420 420_CNP0051315 0.4519943740193055
0.8678409681051186 InChI=1S/C15H17NO3S/c1-10-8-14(18)19-15-11(10)2-3-13(17)12(15)9-16-4-6-20-7-5-16/h2-3,8,17H,4-7,9H2,1H3 1125.0;2032.0;1013.0;1324.0;2396.0;1013.0;1684.0;1784.0;1224.0;1224.0;305.0;405.0;1213.0;1404.0;2032.0;1332.0;1332.0;1432.0;753.0;753.0;1268.0;808.0;708.0;708.0;360.0;460.0 2 91.054:[C]([C][N][C])[S];111.0445:c([C])([c]c(=O)o)[c][c];121.0292:[c]1[c][c]c(c([C])c1[O])o;130.0652:[C]1[C]N([C][C]S1)[C][c];143.0728:[C]1[C]N([C][C]S1)[C][c][c];146.0607:[c]1[c]c(c([C])[c])[c]c([C])c1[O];154.0651:[C]1[C]N([C][C]S1)[C][c][c][c];155.0694:[C]1[C]N([C][C]S1)[C][c][c][c];158.0599:[C]1[C]N([C][C]S1)[C][c][c][O];170.0629:[C]1[C]N([C][C]S1)[C][c]c([c])[O];190.0747:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];191.0761:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];202.077:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])[c]1;203.0848:[c]1[c]c(c([C])[c])c(c([C]N([C])[C])c1[O])o;204.0796:[C]1[C]N([C][C]S1)[C][c][c]c([c])c([C])[c];216.0801:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;217.0885:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;218.0964:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;219.0801:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])c1[O];219.101:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])c1[O];227.073:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)[c]1;246.0914:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];247.0949:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];248.1067:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];274.0874:[c]1[c]c2c([C])[c]c(=O)oc2c([C]N3[C][C]S[C][C]3)[c]1;275.0901:[c]1[c]c2c([C])[c]c(=O)oc2c([C]N3[C][C]S[C][C]3)[c]1 291.092914404 CNP0367145 C15H17NO3S 91.054:[C3H6NS+2H]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;130.0652:[C6H10NS+H]+H+;143.0728:[C7H10NS+2H]+H+;146.0607:[C10H9O]+H+;154.0651:[C8H10NS+H]+H+;155.0694:[C8H10NS+2H]+H+;158.0599:[C7H11NOS]+H+;170.0629:[C8H12NOS]+;190.0747:[C11H9O3]+H+;191.0761:[C11H9O3+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0848:[C12H13NO2]+;204.0796:[C12H15NS-H]+;216.0801:[C13H14NS]+;217.0885:[C13H14NS]+H+;218.0964:[C13H14NS+H]+H+;219.0801:[C12H11NO3+H]+H+;219.101:[C12H11NO3+H]+H+;227.073:[C14H15NS-2H]+;246.0914:[C14H17NOS-H]+;247.0949:[C14H17NOS]+;248.1067:[C14H17NOS]+H+;274.0874:[C15H15NO2S]+H+;275.0901:[C15H15NO2S+H]+H+ UHFFFAOYSA VPCUJNIUMJZAKC 766.5935054593283 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 26 28 420 420_CNP0367145 0.42857868147592293
0.8376648088236155 InChI=1S/C15H16O6/c1-8-9-4-6-11(19-2)14(20-3)13(9)21-15(18)10(8)5-7-12(16)17/h4,6H,5,7H2,1-3H3,(H,16,17)/p-1 696.0;1068.0;2396.0;808.0;2384.0;1672.0;908.0;1056.0;908.0;708.0;808.0;908.0;1056.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[C]([C][c][c][C])C(=O)[O-];121.0292:[c]1[c][c][c]c(c1[O])O[C];130.0652:c([c])(c([c]o)O[C])O[C];154.0651:[c]1[c][c]c(c(c1O[C])O[C])o;158.0599:c([c])(c([c]oc=O)O[C])O[C];170.0629:[c]([c])c(c([c]oc=O)O[C])O[C];190.0747:[c]1[c]c2c([C])[c]c(=O)oc2c([c]1)O[C];191.0761:[c]1[c]c(c([C])[c])c(c(c1O[C])O[C])o;204.0796:[c]1[c]c2c([C])c([C])c(=O)oc2c([c]1)O[C];216.0801:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];217.0885:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];218.0964:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];219.101:[c]1[c]c(c([C])[c][C][C])c(c(c1O[C])O[C])o;246.0914:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];247.0949:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];248.1067:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];274.0874:[c]1[c]c2c([C])c([C][C][C]=O)c(=O)oc2c(c1O[C])O[C];275.0901:[c]1[c]c2c([C])c([C][C][C]=O)c(=O)oc2c(c1O[C])O[C] 291.08741177991004 CNP0030042 C15H15O6- 111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;130.0652:[C6H7O3+2H]+H+;154.0651:[C8H8O3+H]+H+;158.0599:[C7H7O4+2H]+H+;170.0629:[C8H8O4+H]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C11H11O3]+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;218.0964:[C13H11O3+2H]+H+;219.101:[C13H15O3]+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA NSVIYXGOHRVGIX 739.9378754820806 111.0445_54.9;121.0292_262.2;130.0652_674.3;154.0651_249.8;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0030042 0.4266795207793211
0.8326408809152387 InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H 1172.0;1509.0;665.0;1156.0;1420.0;1520.0;348.0;1025.0;1056.0;1168.0;973.0;765.0;2132.0;2032.0;1596.0;2132.0;2032.0;2132.0;2032.0;1932.0;2044.0;1932.0;1268.0;808.0;708.0;708.0;360.0;460.0 2 91.054:[c]1[c]c([C])[c][c][c]1;111.0445:[C]([C]=[C])=[C][c]oc=O;121.0292:[c]1[c][c]c([c][c]1)c(=O)o;130.0652:[c]1[c][c][c]c([c]1)n[c][C]=[C];143.0728:[c]1[c][c][c]c([c]1)n[c][C]=[C][C];144.0811:[c]1[c][c][c]c([c]1)n[c][C]=[C][C];146.0607:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C];154.0651:[C]([C]=[C]c1[c][c][c][c][c]1)=[C][c][n];155.0694:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C];158.0599:[c]1[c][c]c(c([c]1)n[c][C]=[C])c=O;158.0808:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C][c];170.0629:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C][c][n];190.0747:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c];191.0761:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c];202.077:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C]c([n])o[c];203.0848:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c][c];204.0796:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c][c];216.0801:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];217.0885:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];218.0964:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];219.0801:[c]1[c][c]c(c([c]1)n[c][C]=[C][C]=[C]c([c])[c])c=O;219.101:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];227.073:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c][c][c][c]2;246.0914:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];247.0949:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];248.1067:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];274.0874:[c]1[c][c]c2c([c]1)nc([C]=[C][C]=[C]c3[c][c][c][c][c]3)oc2=O;275.0901:[c]1[c][c]c2c([c]1)nc([C]=[C][C]=[C]c3[c][c][c][c][c]3)oc2=O 291.08954327600003 CNP0106533 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;144.0811:[C10H7N+2H]+H+;146.0607:[C10H9O]+H+;154.0651:[C11H7N]+H+;155.0694:[C11H8N]+H+;158.0599:[C10H6NO+H]+H+;158.0808:[C11H9O]+H+;170.0629:[C11H9NO-H]+;190.0747:[C14H10N-2H]+;191.0761:[C14H10N-H]+;202.077:[C12H9NO2+2H]+H+;203.0848:[C15H11N-2H]+;204.0796:[C15H11N-H]+;216.0801:[C16H12N-2H]+;217.0885:[C16H12N-H]+;218.0964:[C16H12N]+;219.0801:[C15H10NO-H]+;219.101:[C16H12N]+H+;227.073:[C17H11N-2H]+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA ASJBOIQMTVOWBG 735.5000687317647 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 28 28 420 420_CNP0106533 0.4268708187020941
0.7647936983394125 InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 1909.0;708.0;1219.0;348.0;1455.0;1032.0;1355.0;1355.0;1219.0;2145.0;1219.0;1256.0;2146.0;1056.0;1156.0;1256.0;2680.0;2580.0;2580.0;696.0;1784.0;1428.0;1224.0;1628.0;360.0;460.0 2 91.054:[c]1[c]c([c][c][c]1)-[c];111.0445:[C]1[C][C]2[C]O[C]([C]1)O2;121.0292:[c]1[c]c([c][c]c1F)-[c][n];130.0652:[C]1[C][C]2[C]O[C]([C]1[O])O2;143.0728:[C]1[C][C]2[C]O[C](C1([c])[O])O2;146.0607:[c]1[c]c([c][c][c]1)-c2[c][c]on2;154.0651:[C]1[C][C]2[C]O[C](C1([c][c])[O])O2;155.0694:[C]1[C][C]2[C]O[C](C1([c][c])[O])O2;158.0599:[C]1[C][C]2[C]O[C](C1([c]o)[O])O2;158.0808:[C]1[C][C]([C])O[C]C1([c]o[n])[O];170.0629:[C]1[C][C]2[C]O[C](C1(c([c])o)[O])O2;190.0747:[c]1[c]c([c][c]c1F)-c2[c]c([C][C])on2;191.0761:[c]1[c]c([c][c]c1F)-c([c][c][C]([C])[O])[n];202.077:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;203.0848:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;204.0796:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;216.0801:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];217.0885:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];218.0964:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];219.0801:[c]1[c]c([c][c]c1F)-c2[c]c([C]([C][C])[O])on2;219.101:[C]1[C][C]2[C]O[C]([C]1c3[c]c(-c([c])[c])no3)O2;246.0914:[c]1[c]c([c][c]c1F)-c2[c]c(C([C][C][C])([C])[O])on2;247.0949:[c][c]c([c])-c1[c]c(C2([C][C][C]3[C]O[C]2O3)[O])on1;248.1067:[c]1[c]c([c][c]c1F)-c2[c]c(C([C][C][C])([C])[O])on2;274.0874:[c]1[c]c([c][c]c1F)-c2[c]c([C]3[C][C][C]4[C]O[C]3O4)on2;275.0901:[c]1[c]c([c][c]c1F)-c2[c]c([C]3[C][C][C]4[C]O[C]3O4)on2 291.090686148 CNP0360486 C15H14FNO4 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;121.0292:[C7H4FN]+;130.0652:[C6H9O3]+H+;143.0728:[C7H9O3+H]+H+;146.0607:[C9H5NO+2H]+H+;154.0651:[C8H10O3]+;155.0694:[C8H10O3]+H+;158.0599:[C7H9O4]+H+;158.0808:[C7H9NO3+2H]+H+;170.0629:[C8H10O4]+;190.0747:[C11H6FNO+2H]+H+;191.0761:[C11H8FNO+H]+H+;202.077:[C12H8FNO]+H+;203.0848:[C12H8FNO+H]+H+;204.0796:[C12H8FNO+2H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.0801:[C12H10FNO2]+;219.101:[C12H10NO3+2H]+H+;246.0914:[C14H12FNO2]+H+;247.0949:[C13H13NO4]+;248.1067:[C14H12FNO2+2H]+H+;274.0874:[C15H12FNO3]+H+;275.0901:[C15H12FNO3+H]+H+ UHFFFAOYSA PAXMEKGHHVGRDK 675.5683399498138 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 26 28 420 420_CNP0360486 0.4075740731011364
0.7199122341580952 InChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2 1324.0;1889.0;2184.0;2184.0;1889.0;2044.0;1944.0;1473.0;1573.0;1330.0;1330.0;2067.0;1025.0;1025.0;1125.0;1330.0;1225.0;1663.0;720.0;820.0;1125.0;820.0;720.0 2 91.054:[c]1[c][c]c([c])[c][c]1;111.0445:[C][C][c][c][c]O[C][O];121.0292:[c]([C])[c]c1c([c])O[C]O1;146.0607:[c]([c][c][c][c][c]N([C])[C]=O)[c];155.0694:[C]([C][c][c][c]O[C][O])[N][C]=O;158.0599:[C]1[C]c2[c][c][c][c]c2[c]N1[C]=O;170.0629:[C]1[C]c2[c][c][c][c]c2c([c])N1[C]=O;190.0747:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;191.0761:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;202.077:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;203.0848:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;204.0796:[c]1[c][c]c2[c]c3c(c([C][C]N3[C])[c])[c]c2[c]1;216.0801:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0885:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0964:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.0801:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];219.101:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;227.073:[c]1[c][c]c2[c]c3c4c([C][C]N3[C])[c][c][c]c4c2[c]1;246.0914:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;247.0949:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;248.1067:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0874:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c]c(c4c2[c]1)O[C];275.0901:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c]c(c4c2[c]1)O[C] 291.08954327600003 CNP0297754 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;146.0607:[C9H8NO]+;155.0694:[C7H8NO3]+H+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C15H8+H]+H+;191.0761:[C15H8+2H]+H+;202.077:[C16H10]+;203.0848:[C16H10]+H+;204.0796:[C15H11N-H]+;216.0801:[C16H10N]+;217.0885:[C16H10N]+H+;218.0964:[C16H10N+H]+H+;219.0801:[C16H10O]+H+;219.101:[C16H10N+2H]+H+;227.073:[C17H11N-2H]+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA BJAKWCXIVLYYNF 635.9230129585951 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;155.0694_53.7;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 23 28 420 420_CNP0297754 0.41243323325140296
0.654484277568738 InChI=1S/C18H13NO3/c1-10-6-7-11-13(9-16(20)21-15(11)8-10)18-17(19)12-4-2-3-5-14(12)22-18/h2-9H,19H2,1H3 708.0;2120.0;1144.0;2546.0;2282.0;2382.0;1060.0;696.0;2298.0;1451.0;2298.0;2658.0;2558.0;2458.0;1320.0;2458.0;2548.0;808.0;708.0;708.0;820.0;720.0 2 91.054:[c]1[c]c([C])[c][c][c]1;111.0445:[c]([C])[c]c([c])oc=O;121.0292:[c]1[c][c][c]c([c]1)oc=O;130.0652:[c]1[c][c]c([c][c]1)c([c]-[c])[N];143.0728:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0811:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0607:[c]1[c][c]c2c([c]1)oc(-[c])c2[N];158.0599:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];158.0808:[c]1[c]c([C])[c]c2c1c([c][c]o2)-[c];170.0629:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];202.077:[c]1[c]c([C])[c]c2c1c([c][c]o2)-c([c][N])o;216.0801:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];217.0885:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];218.0964:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];219.0801:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];219.101:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];227.073:[c]([c])[c]o[c]-c1[c]c(=O)oc2[c]c([C])[c][c]c12;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0949:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];248.1067:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];274.0874:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N];275.0901:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N] 291.08954327600003 CNP0289274 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H3O2+H]+H+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;144.0811:[C10H7N+2H]+H+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H7O+2H]+H+;170.0629:[C11H7NO]+H+;202.077:[C12H9NO2+2H]+H+;216.0801:[C16H12N-2H]+;217.0885:[C16H12N-H]+;218.0964:[C16H12N]+;219.0801:[C15H9NO]+;219.101:[C16H12N]+H+;227.073:[C14H9O3+H]+H+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA HHEQEBXIOFOBRR 578.1282689441584 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;202.077_76.2;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 22 28 420 420_CNP0289274 0.3972325029944205
0.5953396207917045 InChI=1S/C15H17NO3S/c1-3-4-10-5-12(15(19)7-13(10)17)14(18)6-11-8-20-9(2)16-11/h5,7-8,17,19H,3-4,6H2,1-2H3 1684.0;896.0;796.0;2510.0;1534.0;1573.0;1585.0;1685.0;1325.0;1286.0;1186.0;1225.0;1186.0;1684.0;1784.0;2067.0;360.0;460.0 2 91.054:[C]([C])[C]c([c])[c][c];111.0445:[c]1[c][c]c([c]c1[O])[O];121.0292:c1([C])[c][c]c([c]c1[O])[O];146.0607:[C]([C])[C][c][c][c]C([C][c][c])=O;190.0747:c1([C])[c]c(C([C][c][c])=O)c([c]c1[O])[O];191.0761:[C]([C])c1[c]c(C([C][c])=O)c([c]c1[O])[O];202.077:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c][c]1)[O];203.0848:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c][c]1)[O];204.0796:[C]([C])[C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];217.0885:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0964:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];219.0801:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c]c1[O])[O];219.101:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];246.0914:[C]([C])[C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];247.0949:[C]([C])[C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];248.1067:[C]([C])[C][c][c]c([C][C]c1[c]sc([C])n1)c([c])[O];274.0874:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O];275.0901:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 291.092914404 CNP0363869 C15H17NO3S 91.054:[C7H8-H]+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H6O2-H]+;146.0607:[C10H11O-H]+;190.0747:[C11H9O3]+H+;191.0761:[C11H10O3]+H+;202.077:[C12H11NO2]+H+;203.0848:[C12H11NO2+H]+H+;204.0796:[C12H13O3-H]+;217.0885:[C13H14O3-H]+;218.0964:[C13H14O3]+;219.0801:[C12H13NO3]+;219.101:[C13H14O3]+H+;246.0914:[C14H14NOS+H]+H+;247.0949:[C14H14NOS+2H]+H+;248.1067:[C14H16NOS+H]+H+;274.0874:[C15H15NO2S]+H+;275.0901:[C15H15NO2S+H]+H+ UHFFFAOYSA PREFFUZAOYFVJM 525.8837778055436 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0363869 0.371081908076799
0.5940442431685549 InChI=1S/C15H16O6/c1-4-19-15(18)13-8(2)21-12-6-5-10(7-11(12)13)20-9(3)14(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)/p-1 1455.0;1584.0;1455.0;2648.0;1324.0;2548.0;808.0;908.0;360.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[C]([C])OC([c][c][C])=O;121.0292:c1([C])c([c]c([c])o1)[C]=O;130.0652:[C]([C])OC([c]c([C])o)=O;143.0728:[C]([C])OC([c]c([C])o[c])=O;154.0651:[C]([C])OC(c1c([C])o[c][c]1)=O;155.0694:[C]([C])OC([c]c([C])o[c][c])=O;190.0747:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C];191.0761:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C];204.0796:[C]([C])OC(c1c([C])oc2[c][c][c][c]c21)=O;246.0914:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;247.0949:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;248.1067:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;274.0874:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C]([C])[C]=O)=O;275.0901:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C]([C])[C]=O)=O 291.08741177991004 CNP0293817 C15H15O6- 111.0445:[C6H8O2-H]+;121.0292:[C7H4O2]+H+;130.0652:[C6H8O3+H]+H+;143.0728:[C7H8O3+2H]+H+;154.0651:[C8H8O3+H]+H+;155.0694:[C8H9O3+H]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H11O3]+H+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA NIOSIBPWCOGLJI 524.7395266010952 111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;154.0651_249.8;155.0694_53.7;190.0747_53.7;191.0761_69.9;204.0796_149.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 14 28 420 420_CNP0293817 0.3718242525615923
0.5920934638319084 InChI=1S/C18H13NO3/c1-19-10-11(13-4-2-3-5-15(13)19)8-17-18(21)14-7-6-12(20)9-16(14)22-17/h2-10,20H,1H3 1773.0;708.0;348.0;612.0;612.0;1932.0;808.0;708.0;1113.0;808.0;2145.0;2044.0;2649.0;1056.0;1156.0;1256.0;360.0;460.0 2 91.054:[c]1[c][c]c([c])[c][c]1;121.0292:[c]1[c]c([c][c]c1[C]=O)[O];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;143.0728:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0811:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0607:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.0651:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0694:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0599:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;170.0629:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;202.077:[c]1[c]c([c][c]c1C([C]=[C][c][c]n[C])=O)[O];219.0801:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.073:[c]([c])[c]c([C]=C1C(c2[c][c]c([c]c2O1)[O])=O)[c];246.0914:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0949:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1067:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0874:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0901:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 291.08954327600003 CNP0254475 C18H13NO3 91.054:[C7H4+2H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C9H8N]+;143.0728:[C10H9N]+;144.0811:[C10H9N]+H+;146.0607:[C9H7NO]+H+;154.0651:[C11H9N-H]+;155.0694:[C11H9N]+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H9NO-H]+;202.077:[C12H9NO2+2H]+H+;219.0801:[C15H10NO-H]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA FIBUPWAMVDZIAE 523.0163367252788 91.054_52.4;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;202.077_76.2;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0254475 0.39922902948692573
0.5239370268239216 InChI=1S/C18H13NO3/c1-12-15-8-7-14(21-10-9-19)11-16(15)22-18(20)17(12)13-5-3-2-4-6-13/h2-8,11H,10H2,1H3 1060.0;2132.0;1056.0;808.0;972.0;2032.0;1056.0;796.0;896.0;1772.0;1080.0;1520.0;808.0;708.0;708.0;820.0;720.0 2 91.054:[c]1[c][c][c]c([c]1)-[c];111.0445:[c]([C])c(-[c][c])c(=O)o;121.0292:[c]1[c]c([c]c([c]1)o)O[C];146.0607:[c]1[c][c][c]c([c]1)-c([c][C])c=O;158.0599:[c]1[c]c([c][c]c1[c][C])O[C]C#N;158.0808:[c]1[c][c][c]c([c]1)-[c]c([C])[c][c]o;170.0629:[c]1[c]c([c][c]c1c([C])[c])O[C]C#N;190.0747:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];191.0761:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];216.0801:[c]1[c]c([c]c2c1c([C])c(-[c][c])c(=O)o2)O[C];219.0801:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c][c][c][c]2)c=O;227.073:[c]1[c][c][c]c([c]1)-[c]c(=O)oc2[c]c([c][c][c]2)[O];246.0914:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;247.0949:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;248.1067:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;274.0874:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c]c([c][c]2)O[C]C#N)c=O;275.0901:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c]c([c][c]2)O[C]C#N)c=O 291.08954327600003 CNP0083801 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H8O+H]+H+;158.0599:[C10H8NO]+;158.0808:[C11H8O+H]+H+;170.0629:[C11H8NO]+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA FINLDXCYRXKLCE 462.8114329631856 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;216.0801_212.3;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 17 28 420 420_CNP0083801 0.36066118946627695
0.4816258263108233 InChI=1S/C18H13NO3/c1-21-14-8-10-6-7-19-17-13-9-11(20)4-3-5-12(13)16(15(10)17)18(14)22-2/h3-9H,1-2H3 1639.0;2184.0;2020.0;2120.0;1256.0;2020.0;1920.0;1920.0;2020.0;2184.0;2020.0;2284.0;1320.0;1920.0;1303.0;843.0;743.0 2 91.054:[c]1[c][c][c][c][c][c]1;111.0445:c([c])(c([c])O[C])O[C];146.0607:[c]1[c]c([c][c]O[C])c([c])[c]n1;154.0651:[c]1[c]c([c])c2[c]-c([c])c([c])-c2n1;158.0599:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];170.0629:[c]([c])c([c][c]-c1[c]c([c][c]n1)[c])=O;190.0747:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c=O;191.0761:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c=O;202.077:[c]1[c]c([c]c([c]O[C])O[C])[c]c(-[c][c])n1;204.0796:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c([c])=O;216.0801:[c]([c][c][c]-c1[c][c][c]c(c1O[C])O[C])c=O;217.0885:[c]([c])c([c][c]c([c])=O)-[c]c(c([c])O[C])O[C];219.0801:[c]([c])c-1c([c])-c2c3c([c][c]n2)[c][c]c(c13)O[C];227.073:[c]([c][c][c]-c1[c]c([c])[c]c(c1O[C])O[C])c=O;246.0914:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c][c]c(c24)O[C];274.0874:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C];275.0901:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C] 291.08954327600003 CNP0424584 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;146.0607:[C9H6NO+H]+H+;154.0651:[C11H5N+2H]+H+;158.0599:[C10H5NO+2H]+H+;170.0629:[C11H6NO+H]+H+;190.0747:[C11H10O3]+;191.0761:[C11H10O3]+H+;202.077:[C12H10NO2+H]+H+;204.0796:[C12H11O3]+H+;216.0801:[C13H10O3+H]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H8NO]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA HQRVHKHGRIIAQF 425.4365074715376 91.054_52.4;111.0445_54.9;146.0607_72.4;154.0651_249.8;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 17 28 420 420_CNP0424584 0.3833682980233746
0.4722856004207234 InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)16-18(22-8-19-16)14(10(2)20)17(13)21/h3-8,21H,1-2H3 1224.0;2548.0;2448.0;2549.0;2549.0;2448.0;2449.0;2449.0;2448.0;2448.0;1224.0;2650.0;2710.0;1572.0;2650.0;1816.0;1916.0;2067.0;360.0;460.0 2 91.054:[c]1[c][c][c][c]c1[C];111.0445:C([C])([c]c([c][c])[O])=O;121.0292:C([C])([c]c(c([c])[c])[O])=O;130.0652:[c]1[c][c]c([c]c1[C])[c][c][n];143.0728:[c]1[c][c]c(c([c])c1[C])[c][c][n];146.0607:[c]([c][c])c([C])[c][c][c][c][c][O];154.0651:[c]1[c][c]c(c([c][c])c1[C])[c][c][n];155.0694:[c]1[c][c]c(c([c][c])c1[C])[c][c][n];158.0599:[c]([c][c][c][c]c1[c]o[c]n1)[c][C];158.0808:[c]([c])[c]c([c][c][c][c][O])c([C])[c];170.0629:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];190.0747:[c]([c])c1[c][c]c(c(C([C])=O)c1[O])o[c];191.0761:[c]1[c][c]c2c([c][c][c]c2c([c])n[c])c1[C];219.0801:[c]1[c][c]c2c([c][c][c]c2c3c([c])o[c]n3)c1[C];227.073:[c]1[c][c]c([c])c2c1c(c(C([C])=O)c([c]2)o[c])[O];246.0914:[c]1[c][c]c2c([c][c]c3c2c([c]c(C([C])=O)[c]3)[n])c1[C];247.0949:[c]1[c][c]c2c([c][c]c3c2c([c]c(C([C])=O)[c]3)[n])c1[C];248.1067:[c]1[c][c]c2c([c][c][c]c2c3c([c][C][C])o[c]n3)c1[C];274.0874:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)o[c]n4)c1[C];275.0901:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)o[c]n4)c1[C] 291.08954327600003 CNP0398971 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;146.0607:[C10H9O]+H+;154.0651:[C11H8N]+;155.0694:[C11H8N]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H9O]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C14H9N]+;219.0801:[C15H9NO]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA WZKFZTZFHCBUPQ 417.18596760303205 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 20 28 420 420_CNP0398971 0.3470752170779227
0.4678150854591899 InChI=1S/C18H13NO3/c1-21-11-3-4-13-14(8-11)18(20)15-9-12(22-2)7-10-5-6-19-17(13)16(10)15/h3-9H,1-2H3 2120.0;1156.0;2020.0;696.0;1439.0;2448.0;2448.0;2284.0;2184.0;2284.0;1784.0;2184.0;1303.0;843.0;743.0 2 111.0445:[c]([c]c([c])[C]=O)O[C];121.0292:[c]1[c]c([c]c([c]1)[C]=O)[O];146.0607:[c]1[c]c([c][c]c1[c]n[c])O[C];158.0599:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];170.0629:[c]1[c]c2[c]c([c]c(c2[c]n1)[C])O[C];190.0747:c([c])([c][c]C([c][c]c([c])O[C])=O)O[C];191.0761:c([c])([c][c]C([c][c]c([c])O[C])=O)O[C];204.0796:c([c])([c]c([c][c])C([c][c][c]O[C])=O)O[C];216.0801:c([c])([c]c([c][c])C([c][c]c([c])O[C])=O)O[C];217.0885:c([c])([c]c([c][c])C([c][c]c([c])O[C])=O)O[C];219.0801:[c]([c])c-1c([c])C(c2[c][c][c]c3[c][c]nc1c32)=O;227.073:[c]1[c]c([c]c([c]1)C([c][c]c([c][c])O[C])=O)O[C];246.0914:[c]1[c][c][c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C];274.0874:[c]1[c]c([c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C])O[C];275.0901:[c]1[c]c([c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C])O[C] 291.08954327600003 CNP0143162 C18H13NO3 111.0445:[C6H4O2+2H]+H+;121.0292:[C7H3O2+H]+H+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H7NO]+H+;170.0629:[C11H7NO]+H+;190.0747:[C11H10O3]+;191.0761:[C11H10O3]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H6NO+2H]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA OLIWOPDNTUVPQD 413.2370093704504 111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0143162 0.5276953356637333
0.4650932770109915 InChI=1S/C18H13NO3/c20-10-9-19-16-12-6-2-3-7-13(12)17(21)15(16)11-5-1-4-8-14(11)18(19)22/h1-8,20H,9-10H2 1596.0;1013.0;1101.0;1013.0;1496.0;1596.0;1639.0;958.0;1013.0;1113.0;1213.0;360.0;460.0 2 91.054:[c]1[c][c][c]c([c]1)[c];146.0607:[c]1[c][c][c]c([c]1)c(n[C][C])=O;158.0599:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;170.0629:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;190.0747:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0761:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;202.077:[c]1[c][c]c-2c([c]1)[C][c]c2n([C][C][O])c=O;219.0801:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;246.0914:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0949:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;248.1067:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;274.0874:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0901:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 291.08954327600003 CNP0413927 C18H13NO3 91.054:[C7H4+2H]+H+;146.0607:[C9H7NO]+H+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C15H8+H]+H+;191.0761:[C15H8+2H]+H+;202.077:[C12H9NO2+2H]+H+;219.0801:[C15H8NO]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA UHXGJXGJNJTBRV 410.8327432016741 91.054_52.4;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;219.0801_98.7;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0413927 0.39084286326999496
0.4599093820404732 InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 1639.0;2184.0;2020.0;1256.0;2284.0;1967.0;2067.0;1639.0;2122.0;2184.0;2284.0;1784.0;2184.0;1303.0;843.0;743.0 2 91.054:[c]1[c][c][c]c([c]1)[C];111.0445:c([c])(c([c])O[C])O[C];146.0607:[c]1[c]c([c][c]O[C])c([c])[c]n1;158.0599:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];170.0629:[c]1[c][c][c]c([c]1)C(c([c])n[c][c])=O;190.0747:[c]1[c][c]c-2c([c]1)[C]c3c(c([c][c]n3)[c])[c]2;191.0761:[c]1[c][c]c-2c([c]1)[C]c3c(c([c][c]n3)[c])[c]2;202.077:[c]1[c]c2[c]c(c([c]c2c([C])n1)O[C])O[C];204.0796:[c][c]c1[c]c(c([c]c1[c][C]=O)O[C])O[C];216.0801:[c]([c])c(c([c][c])[C]=O)-[c]c(c([c])O[C])O[C];217.0885:[c]([c])c(c([c][c])[C]=O)-[c]c(c([c])O[C])O[C];219.0801:[c]1[c][c]c-2c([c]1)C(c3c(c([c][c]n3)[c])c2[c])=O;227.073:[c]1[c][c]c(c([c]1)[C]=O)-[c]c(c([c][c])O[C])O[C];246.0914:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c][c]c(c24)O[C];274.0874:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C];275.0901:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C] 291.08954327600003 CNP0141603 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H5NO+2H]+H+;170.0629:[C11H6NO+H]+H+;190.0747:[C14H7N]+H+;191.0761:[C14H7N+H]+H+;202.077:[C12H9NO2+2H]+H+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H6NO+2H]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA DPBMWJXWUINLQT 406.253632093265 91.054_52.4;111.0445_54.9;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 16 28 420 420_CNP0141603 1.0
0.4330607032074496 InChI=1S/C18H13NO3/c20-15(11-10-12-6-2-1-3-7-12)16-17(21)13-8-4-5-9-14(13)19-18(16)22/h1-11,20H,(H,19,22) 612.0;2385.0;1920.0;796.0;1539.0;1013.0;1730.0;2385.0;1596.0;2242.0;1056.0;1156.0;1256.0;360.0;460.0 2 91.054:[c]1[c][c][c]c([c]1)[C];111.0445:[C](=[C][c])C(=[C][C][O])[O];121.0292:[C](=[C][c][c])C(=[C][C]=O)[O];146.0607:[c]1[c][c][c]c([c]1)[C]=[C]C(=[C])[O];158.0808:[c]1[c][c][c]c([c]1)[C]=[C]C(=[C][C])[O];170.0629:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=[N])[O];190.0747:[c]1[c][c]c([c][c]1)C(C(=C([C])[O])[C][O])=O;191.0761:[c]([c])c([c][c])[C]=[C]C(=C([C]=O)[C][O])[O];202.077:[c]1[c][c][c]c([c]1)[C]=[C]C(=C([C])C(=[N])[O])[O];227.073:[c]1[c][c]c([c][c]1)C(C(=C([C]=[C][c][c])[O])[C][O])=O;246.0914:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];247.0949:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];248.1067:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];274.0874:[c]1[c][c][c]c([c]1)[C]=[C][C]=C2C(c3[c][c][c][c]c3N=C2[O])=O;275.0901:[c]1[c][c][c]c([c]1)[C]=[C][C]=C2C(c3[c][c][c][c]c3N=C2[O])=O 291.08954327600003 CNP0390817 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H4O2]+H+;146.0607:[C10H8O+H]+H+;158.0808:[C11H8O+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C11H8O3+2H]+H+;202.077:[C12H9NO2+2H]+H+;227.073:[C14H9O3+H]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA GWOSTQCLENATJE 382.53727900555714 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0390817 0.3278505905683198
0.4153954453616363 InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-16(19-8-22-18)14(10(2)20)17(13)21/h3-8,21H,1-2H3 1224.0;2548.0;2448.0;2448.0;2448.0;2448.0;1224.0;2650.0;2710.0;1572.0;2650.0;1816.0;1916.0;2067.0;360.0;460.0 2 91.054:[c]1[c][c][c][c]c1[C];111.0445:C([C])([c]c([c][c])[O])=O;121.0292:C([C])([c]c(c([c])[c])[O])=O;146.0607:[c]([c][c])c([C])[c][c][c][c][c][O];158.0599:[c]([c][c][c][c]c1[c]n[c]o1)[c][C];158.0808:[c]([c])[c]c([c][c][c][c][O])c([C])[c];170.0629:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];190.0747:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c];191.0761:[c]1[c][c]c2c([c][c][c]c2[c][c]n[c])c1[C];219.0801:[c]1[c][c]c2c([c][c][c]c2c3c([c])n[c]o3)c1[C];227.073:[c]1[c][c]c([c])c2c1c(c(C([C])=O)[c]c2o[c])[O];246.0914:[c]1[c][c]c2c([c][c]c3c2[c]c(c(C([C])=O)[c]3)[n])c1[C];247.0949:[c]1[c][c]c2c([c][c]c3c2[c]c(c(C([C])=O)[c]3)[n])c1[C];248.1067:[c]1[c][c]c2c([c][c][c]c2c3c([c][C][C])n[c]o3)c1[C];274.0874:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)n[c]o4)c1[C];275.0901:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)n[c]o4)c1[C] 291.08954327600003 CNP0112779 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H9O]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H9O]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C14H9N]+;219.0801:[C15H9NO]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA IPVZZJBWPJNYGC 366.9329546713036 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 16 28 420 420_CNP0112779 0.3335610135002076
0.3548365349860536 InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 348.0;708.0;1056.0;1156.0;1598.0;808.0;1056.0;1156.0;1651.0;1798.0;1772.0;1080.0;1572.0;820.0;720.0 2 91.054:[c]1[c]c([C])[c][c][c]1;121.0292:[c]1[c][c]c(c([c]1)o)c=O;146.0607:[c]1[c]c([C])[c][c]c1-[c][c]O[C];158.0599:[c]1[c][c][c][c]c1-[c][c]O[C]C#N;158.0808:[c]1[c]c([C])[c][c]c1-[c][c]O[C][C];170.0629:[c]1[c]c([C])[c][c]c1-[c][c]O[C]C#N;190.0747:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C])o;191.0761:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C])o;202.077:[c]1[c]c([C])[c][c]c1-c(c([c])O[C]C#N)o;204.0796:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C][C])o;216.0801:[c]1[c]c([C])[c][c]c1-c2c(c([c][c]o2)=O)O[C];219.0801:[c]1[c][c]c([c][c]1)c([c][c]-c2[c][c]c([C])[c][c]2)=O;227.073:[c]1[c]c([C])[c][c]c1-c2c(c(c([c])[c]o2)=O)O[C];274.0874:[c]1[c][c]c([c][c]1)c(c([c]-c2[c][c]c([C])[c][c]2)O[C]C#N)=O;275.0901:[c]1[c][c]c([c][c]1)c(c([c]-c2[c][c]c([C])[c][c]2)O[C]C#N)=O 291.08954327600003 CNP0277374 C18H13NO3 91.054:[C7H7]+;121.0292:[C7H4O2]+H+;146.0607:[C10H9O]+H+;158.0599:[C10H6NO+H]+H+;158.0808:[C11H9O]+H+;170.0629:[C11H9NO-H]+;190.0747:[C11H9O3]+H+;191.0761:[C11H9O3+H]+H+;202.077:[C12H9NO2+2H]+H+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H10O3]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA LITCKBAOXMKNTI 313.4392051275599 91.054_52.4;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;219.0801_98.7;227.073_64.9;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0277374 0.3199206541069323
0.3046786509343256 InChI=1S/C16H12F3NO/c17-16(18,19)13-6-8-14(9-7-13)20-11-10-15(21)12-4-2-1-3-5-12/h1-11,20H 1191.0;1224.0;1048.0;1967.0;2067.0;305.0;2067.0;1967.0;1224.0;1324.0;1291.0;843.0;743.0 2 91.054:[c]1[c][c][c]c([c]1)[C];121.0292:[c][c]c([c])C(F)(F)F;130.0652:[c]1[c][c][c]c([c]1)[C][C]=[C][N];143.0728:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];144.0811:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];146.0607:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O;154.0651:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];155.0694:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];158.0599:[c]1[c][c][c]c([c]1)C([C]=[C][N][c])=O;170.0629:[c]1[c][c][c]c([c]1)C([C]=[C][N][c][c])=O;204.0796:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c][c][c][c]2;274.0874:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c]c([c][c]2)C(F)(F)F;275.0901:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c]c([c][c]2)C(F)(F)F 291.087098664 CNP0053726 C16H12F3NO 91.054:[C7H5+H]+H+;121.0292:[C5H3F3]+H+;130.0652:[C9H8N]+;143.0728:[C10H8N]+H+;144.0811:[C10H8N+H]+H+;146.0607:[C9H8NO]+;154.0651:[C11H9N-H]+;155.0694:[C11H9N]+;158.0599:[C10H8NO]+;170.0629:[C11H9NO-H]+;204.0796:[C15H12N-2H]+;274.0874:[C16H12F3N-H]+;275.0901:[C16H12F3N]+ UHFFFAOYSA RCFMRJUIGWWPOZ 269.133036630362 91.054_52.4;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;204.0796_149.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0053726 0.29536376240272005
0.2744195537400425 InChI=1S/C18H13NO3/c1-12-17(13-5-3-2-4-6-13)18(20)15-8-7-14(21-10-9-19)11-16(15)22-12/h2-8,11H,10H2,1H3 1060.0;2132.0;1056.0;808.0;2020.0;1920.0;796.0;896.0;1772.0;1080.0;1532.0;820.0;720.0 2 91.054:[c]1[c][c][c]c([c]1)-[c];111.0445:c([C])(c(-[c][c])c=O)o;121.0292:[c]1[c]c([c]c([c]1)o)O[C];146.0607:[c]1[c][c][c]c([c]1)-c([c][C])c=O;158.0808:[c]1[c][c][c]c([c]1)-[c]c([C])o[c][c];170.0629:[c]1[c][c][c]c([c]1)-[c]c([C])o[c][c][c];190.0747:[c]1[c]c([c]c2c1c([c]c([C])o2)=O)O[C];191.0761:[c]1[c]c([c]c2c1c([c]c([C])o2)=O)O[C];216.0801:[c]1[c]c([c]c2c1c(c(c([C])o2)-[c][c])=O)O[C];219.0801:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c][c][c][c]2)=O;227.073:[c]1[c][c][c]c([c]1)-[c]c(c2[c][c]c([c]c2o)[O])=O;274.0874:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c]c([c][c]2)O[C]C#N)=O;275.0901:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c]c([c][c]2)O[C]C#N)=O 291.08954327600003 CNP0151099 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H8O+H]+H+;158.0808:[C11H8O+H]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H8O3+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA FCEZXYNFKPXFJN 242.4041447680107 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;216.0801_212.3;219.0801_98.7;227.073_64.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0151099 0.29957280793304336
0.2430285807630689 InChI=1S/C18H13NO3/c1-20-19-18(16-10-12-6-2-4-8-14(12)21-16)17-11-13-7-3-5-9-15(13)22-17/h2-11H,1H3 1455.0;1808.0;1908.0;1834.0;1586.0;1486.0;1777.0;3041.0 2 91.054:[c]1[c][c]c([c])[c][c]1;158.0599:[c]1[c][c]c([c][c][C]=NO[C])[c][c]1;170.0629:[c]1[c][c]c2[c]c(C([c][c])=[N])oc2[c]1;202.077:[c]1[c][c]c([c][c]C(c([c])o)=NO[C])[c][c]1;246.0914:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=[N])[c][c]1;247.0949:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=[N])[c][c]1;274.0874:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=NO[C])[c][c]1;275.0901:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=NO[C])[c][c]1 291.08954327600003 CNP0126432 C18H13NO3 91.054:[C7H5+H]+H+;158.0599:[C10H8NO]+;170.0629:[C11H5NO+2H]+H+;202.077:[C12H9NO2+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA BESAPYUMFBSTSE 214.67542844946692 91.054_52.4;158.0599_586.9;170.0629_57.4;202.077_76.2;246.0914_674.3;247.0949_107.4;274.0874_224.8;275.0901_68.7 8 28 420 420_CNP0126432 0.28180597260610335
0.1967304001668956 InChI=1S/C15H17NO3S/c1-12-6-8-15(9-7-12)20(17,18)19-13(2)11-14-5-3-4-10-16-14/h3-10,13H,11H2,1-2H3 272.0;1324.0;622.0;522.0;1772.0;1672.0;1772.0 2 91.054:[c]1[c]c([C])[c][c][c]1;190.0747:[c]([c][c][C])[c]S(=O)(=O)O[C]([C])[C];202.077:[c]([c][c][C])c([c])S(=O)(=O)O[C]([C])[C];203.0848:[c]([c][c][C])c([c])S(=O)(=O)O[C]([C])[C];227.073:[c]1[c][c]c([C][C]([C])OS([c][c])(=O)=O)n[c]1;274.0874:[c]1[c][c]c([C][C]([C])OS(c2[c][c]c([C])[c][c]2)=O)n[c]1;275.0901:[c]1[c][c]c([C][C]([C])OS(c2[c][c]c([C])[c][c]2)=O)n[c]1 291.092914404 CNP0192464 C15H17NO3S 91.054:[C7H7]+;190.0747:[C8H11O3S+2H]+H+;202.077:[C9H12O3S+H]+H+;203.0848:[C9H12O3S+2H]+H+;227.073:[C10H11NO3S+H]+H+;274.0874:[C15H17NO2S-H]+;275.0901:[C15H17NO2S]+ UHFFFAOYSA UGHHKYQVFQGGCE 173.77866756353637 91.054_52.4;190.0747_53.7;202.077_76.2;203.0848_69.9;227.073_64.9;274.0874_224.8;275.0901_68.7 7 28 420 420_CNP0192464 0.2727706349730565
1.0 InChI=1S/C15H20N2O3/c1-10(2)8-13-14(18)17(15(19)16-13)9-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19) 753.0;808.0;1529.0;1934.0;1061.0;765.0;765.0;348.0;348.0;448.0;653.0;753.0;653.0;305.0;1213.0;710.0;610.0;610.0;665.0;1278.0;1672.0;653.0;448.0;2034.0;1684.0;1784.0;710.0;653.0;753.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c][c])[C];85.0396:[c][C][N]C(=[N])[O];86.0963:[C]([C])([C])[C][C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];113.035:[C]1([C])C([N]C(=N1)[O])=O;114.0428:[C]1([C])C([N]C(=N1)[O])=O;114.0917:[C]([C])([C])[C][C]N=[C][O];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c][c]1)[C][N][C]=O;134.0606:[c]1[c]c([c][c]c1O[C])[C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][N];136.0755:[c]1[c]c([c][c]c1O[C])[C][N];137.0788:[C]([C])([C])[C][C]1C([N][C]=N1)=O;146.0607:[c]1[c]c([c][c]c1O[C])[C][N][C];149.0238:c([c])([c])[C]N1C([C]N=C1[O])=O;164.0718:[c]1[c]c([c][c]c1O[C])[C][N][C]=O;171.1123:[C]([C])([C])[C][C]1C(N([C])C(=N1)[O])=O;175.1006:[c][c]c([c])[C][N]C([C][C][C]([C])[C])=O;204.1383:[c][c]c([c])[C]N1C([C]([C][C]([C])[C])N=[C]1)=O;205.1432:[c][c]c([c])[C]N1C([C]([C][C]([C])[C])N=[C]1)=O;232.1346:[c]1[c]c([c][c]c1O[C])[C][N]C([C][C][C]([C])[C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C][C]([C])[C])[O];250.1635:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C][C]([C])[C])[O] 276.1473925 CNP0168624 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H6]+H+;85.0396:[C3H3N2O+H]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;121.0642:[C8H9O]+;133.053:[C8H4NO+2H]+H+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C7H9N2O]+;146.0607:[C9H8NO]+;149.0238:[C7H6N2O2-H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H15NO-2H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA BHSJMKOSSSPKGH 459.5401430091072 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 29 33 430 430_CNP0168624 0.490946265673418
0.9712638802102628 InChI=1S/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19) 1353.0;808.0;1529.0;958.0;808.0;808.0;348.0;348.0;448.0;696.0;796.0;1058.0;765.0;348.0;1070.0;970.0;305.0;1070.0;708.0;1113.0;1772.0;1113.0;448.0;2034.0;1684.0;1784.0;710.0;653.0;753.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c])[C][C];85.0396:[C]([C])[N]C(=[N])[O];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];113.035:C1([C]N=C(N1[C])[O])=O;114.0428:C1([C]N=C(N1[C])[O])=O;114.0917:[C]([C])([C])[C]C([N][C])=O;119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][C];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])([C])[C]1C(N([C])[C]=N1)=O;146.0607:[c]1[c]c([c][c][c]1)[C][C][N][C]=O;149.0238:[C]([C][c][c])N1C([C]N=C1[O])=O;164.0718:[c]1[c]c([c][c]c1[O])[C][C][N][C]=O;171.1123:[C]([C])N1C([C]([C]([C])[C])N=C1[O])=O;175.1006:[c][c]c([c])[C][C][N]C([C][C]([C])[C])=O;204.1383:[c][c]c([c])[C][C]N1C([C]([C]([C])[C])N=[C]1)=O;205.1432:[c][c]c([c])[C][C]N1C([C]([C]([C])[C])N=[C]1)=O;232.1346:[c]1[c]c([c][c]c1O[C])[C][C][N]C([C][C]([C])[C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][C][N]C(=N[C][C]([C])[C])[O];250.1635:[c]1[c]c([c][c]c1O[C])[C][C][N]C(=N[C][C]([C])[C])[O] 276.1473925 CNP0286925 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C6H3+H]+H+;79.054:[C6H7]+;85.0396:[C3H5N2O]+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H10NO+H]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H9O]+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C9H11O]+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H9N2O]+;146.0607:[C9H6NO+H]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H8NO2+H]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H15NO-2H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA GLXFUFLIIAXFKS 446.3347424114044 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 29 33 430 430_CNP0286925 0.5010874413210796
0.9546269730664824 InChI=1S/C15H20N2O3/c1-16-8-13-14(9-16)20-10-15(18)17(13)7-11-3-5-12(19-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3 808.0;1529.0;1306.0;1506.0;765.0;765.0;348.0;348.0;448.0;653.0;305.0;1113.0;710.0;610.0;610.0;710.0;1125.0;653.0;448.0;1318.0;970.0;1070.0;1330.0;653.0;753.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c][c])[C];85.0396:[C]([C])O[C][C]=O;87.0436:[C]([C])O[C][C]=O;91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];114.0917:[C]1[C]N([C])[C][C]1O[C];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c][c]1)[C][N][C]=O;134.0606:[c]1[c]c([c][c]c1O[C])[C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][N];136.0755:[c]1[c]c([c][c]c1O[C])[C][N];137.0788:[c]1[c]c([c][c]c1O[C])[C][N];146.0607:[c]1[c]c([c][c][c]1)[C][N]C([C])=O;164.0718:[c]1[c]c([c][c]c1O[C])[C][N][C]=O;171.1123:[C]12[C]N([C])[C][C]1O[C]C(N2[C])=O;175.1006:[c]1[c]c([c][c]c1O[C])[C][N][C][C][C];204.1383:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C][N][C][C]2;205.1432:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C][N][C][C]2;232.1346:[c]1[c]c([c][c]c1O[C])[C]N([C]([C])[C][C])C([C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C]N([C])[C][C]2O[C];250.1635:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C]N([C])[C][C]2O[C] 276.1473925 CNP0004572 C15H20N2O3 77.037:[C6H3+H]+H+;79.054:[C6H6]+H+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;114.0917:[C6H11NO]+H+;121.0642:[C8H9O]+;133.053:[C8H5NO+H]+H+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;146.0607:[C9H6NO+H]+H+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA LSBNYRLQDWYELB 438.6894157233224 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0004572 0.4724452265553531
0.8823471296133273 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) 753.0;808.0;1378.0;1266.0;1061.0;808.0;2077.0;348.0;348.0;448.0;696.0;796.0;610.0;753.0;653.0;1061.0;961.0;961.0;1061.0;1113.0;970.0;1772.0;610.0;448.0;1584.0;1684.0;753.0;1061.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[C]([C])([C])[C][C][C];85.0396:[C]([C])(C(=[N])[O])[N];86.0963:[C]([C])([C])[C][C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0532:[c]1[c]c([c][c]c1[O])[C];109.0653:[c]1[c]c([c][c]c1[O])[C];113.035:C=1([C]N=C([C]N1)[O])[O];114.0428:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1[O])[C][C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1[O])[C][C][N];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])([C])[C][C]([C]=[N])N=[C][O];146.0607:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];149.0238:[c]([c])[C][C]1C(=N[C]C(=N1)[O])[O];164.0718:[c]1[c]c([c][c]c1[O])[C][C]C(=[N])[O];171.1123:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];204.1383:[C]([C])([C])[C][C]1[C]=N[C]([C]c([c])[c])C(=N1)[O];205.1432:[C]([C])([C])[C][C]1[C]=N[C]([C]c([c])[c])C(=N1)[O];232.1346:[c]1[c]c([c][c]c1[O])[C][C]C(=N[C][C][C]([C])[C])[O];249.1604:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C][C][C]([C])[C])[O])[N] 276.1473925 CNP0131591 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H8-H]+;85.0396:[C3H4N2O]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H7NO]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H19N2O2+H]+H+ UHFFFAOYSA GENSLUDVKWKQMX 405.4739261261837 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8 28 33 430 430_CNP0131591 1.0
0.8823471296133273 InChI=1S/C15H20N2O3/c1-3-9(2)13-15(20)16-12(14(19)17-13)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8H2,1-2H3,(H,16,20)(H,17,19) 753.0;808.0;1378.0;1266.0;1061.0;808.0;2077.0;348.0;348.0;448.0;696.0;796.0;610.0;753.0;653.0;1061.0;961.0;961.0;1061.0;1113.0;970.0;1772.0;610.0;448.0;1584.0;1684.0;753.0;1061.0 2 69.0711:[C]([C])[C]([C])[C];77.037:[c]1[c][c][c][c][c]1;79.054:[C]([C])[C]([C])[C][C];85.0396:[C]([C])(C(=[N])[O])[N];86.0963:[C]([C])[C]([C])[C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0532:[c]1[c]c([c][c]c1[O])[C];109.0653:[c]1[c]c([c][c]c1[O])[C];113.035:C=1([C]N=C([C]N1)[O])[O];114.0428:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])[C]([C])[C]C(=[N])[O];119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1[O])[C][C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1[O])[C][C][N];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])[C]([C])[C](C(=[N])[O])N=[C];146.0607:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];149.0238:[c]([c])[C][C]1C(=N[C]C(=N1)[O])[O];164.0718:[c]1[c]c([c][c]c1[O])[C][C]C(=[N])[O];171.1123:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];204.1383:[C]([C])[C]([C])[C]1C(=N[C]([C]c([c])[c])[C]=N1)[O];205.1432:[C]([C])[C]([C])[C]1C(=N[C]([C]c([c])[c])[C]=N1)[O];232.1346:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c]c([c][c]1)[O])[O];249.1604:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c]c([c][c]1)[O])[O])[N] 276.1473925 CNP0187420 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H8-H]+;85.0396:[C3H4N2O]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H7NO]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H19N2O2+H]+H+ UHFFFAOYSA KDAHZWKHYACWHQ 405.4739261261837 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8 28 33 430 430_CNP0187420 1.0
0.8507544959023026 InChI=1S/C15H20N2O3/c1-3-16-7-6-12-10-20-15(18)17(12)14-5-4-13(19-2)8-11(14)9-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3 1213.0;1934.0;1570.0;696.0;1670.0;796.0;1170.0;753.0;653.0;753.0;1877.0;1582.0;710.0;610.0;1015.0;915.0;915.0;1015.0;1115.0;1158.0;1361.0;653.0;1101.0;970.0;1070.0;665.0;765.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c])[c]c([c])[C];85.0396:[C]([C])[C]O[C]=O;86.0963:[C]([C])N([C][C])[C];87.0436:[C]([C])[C]O[C]=O;87.0995:[C]([C])N([C][C])[C];91.0543:[c]1[c][c][c]c([C])[c]1;105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];109.0653:[c][c]c([c][c][C])O[C];114.0917:[C]([C])[N][C][C][C][C][O];119.0498:[c]1[c]c([c]c([C])[c]1)O[C];121.0642:[c]1[c]c([c]c([C])[c]1)O[C];133.053:[c]1[c]c([c]c([C][N])[c]1)O[C];134.0606:[c]1[c]c([c]c([C][N])[c]1)O[C];135.0689:[c]1[c]c([c]c([C][N])[c]1)O[C];136.0755:[c]1[c]c([c]c([C][N])[c]1)O[C];137.0788:[c]1[c]c([c]c([C][N])[c]1)O[C];146.0607:[c]1[c]c([c]c([C][N][C])[c]1)O[C];164.0718:[c]1[c]c([c][c]c1[N][C][C][O])O[C];171.1123:[C]([C])N([C][C][C]1[C]OC([N]1)=O)[C];175.1006:[c]1[c]c([c]c([C]N([C])[C][C])[c]1)O[C];204.1383:[c]1[c]c([c]c2[C][N][C][C][C]([C])[N]c12)O[C];205.1432:[c]1[c]c([c]c2[C][N][C][C][C]([C])[N]c12)O[C];249.1604:[C]([C])N1[C][C][C]([C][O])[N]c2[c][c]c([c]c2[C]1)O[C];250.1635:[C]([C])N1[C][C][C]([C][O])[N]c2[c][c]c([c]c2[C]1)O[C] 276.1473925 CNP0007334 C15H20N2O3 77.037:[C6H2+2H]+H+;79.054:[C6H5+H]+H+;85.0396:[C4H5O2]+;86.0963:[C5H11N]+H+;87.0436:[C4H5O2+H]+H+;87.0995:[C5H11N+H]+H+;91.0543:[C7H4+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;109.0653:[C7H8O]+H+;114.0917:[C6H12NO]+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H8NO+2H]+H+;146.0607:[C9H10NO-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H14NO-H]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA DZOGKSSVVRHTSR 390.955842712585 77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;87.0436_56.6;87.0995_61.3;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 27 33 430 430_CNP0007334 0.4441195149724013
0.8500755817142474 InChI=1S/C15H20N2O3/c1-10(18)14(19)9-16-6-11-5-12(8-16)13-3-2-4-15(20)17(13)7-11/h2-4,10-12,18H,5-9H2,1H3 753.0;1306.0;1396.0;1306.0;305.0;1406.0;1363.0;1263.0;696.0;1256.0;1363.0;1263.0;1406.0;1306.0;1306.0;1201.0;1101.0;796.0;1263.0;610.0;348.0;448.0;653.0 2 69.0711:[C]([C][C][C])[C];77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c])[c][C][C];87.0436:[C]([C])(C([C])=O)[O];91.0543:[c]([c][c])[c][C]([C])[C];105.0449:[c]([c][c]c=O)[c][C][C];107.0494:[c]([c][c]c=O)[c][C][C];108.0532:[c]1[c][c]c(n([C])[c]1)=O;114.0917:[C]([C])C([C]N([C])[C])=O;119.0498:[c]([c][c]c=O)[c][C]([C])[C];121.0642:[c]([c][c]c=O)[c][C]([C])[C];133.053:[c]([c])c(nc([c])[C]([C])[C])=O;134.0606:[c]([c])c(nc([c])[C]([C])[C])=O;135.0689:[c]([c])c(nc([c])[C]([C])[C])=O;136.0755:[C]1([C][C][C]N([C]1)[C][C]=O)[C];137.0788:[C]1([C][C][C]N([C]1)[C][C]=O)[C];146.0607:[c]1[c][c]c(n2[C][C][C][C]c12)=O;171.1123:[C]([C])(C([C][N][C][C]([C])[C][n])=O)[O];175.1006:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;204.1383:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;205.1432:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;249.1604:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]C([C]([C])[O])=O)[C]n1;250.1635:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]C([C]([C])[O])=O)[C]n1 276.1473925 CNP0283757 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C5H3N]+;79.054:[C6H6]+H+;87.0436:[C4H7O2]+;91.0543:[C7H8-H]+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C6H5NO]+H+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C9H9NO-H]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA TYNIDTXHMHOCQE 390.6438543895152 69.0711_33.3;77.037_54.6;79.054_48.0;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0283757 0.45484066758065517
0.8487937245023386 InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3 753.0;1306.0;1396.0;1306.0;305.0;1406.0;1363.0;1263.0;696.0;1439.0;1363.0;1263.0;1406.0;1306.0;1306.0;1213.0;1113.0;796.0;1263.0;610.0;348.0;448.0;653.0 2 69.0711:[C]([C][C][C])[C];77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c])[c][C][C];87.0436:[C]([C])OC([C])=O;91.0543:[c]([c][c])[c][C]([C])[C];105.0449:[c]([c][c]c=O)[c][C][C];107.0494:[c]([c][c]c=O)[c][C][C];108.0532:[c]1[c][c]c(n([C])[c]1)=O;114.0917:[C]([C])O[C][C]N([C])[C];119.0498:[c]([c][c]c=O)[c][C]([C])[C];121.0642:[c]([c][c]c=O)[c][C]([C])[C];133.053:[c]([c])c(nc([c])[C]([C])[C])=O;134.0606:[c]([c])c(nc([c])[C]([C])[C])=O;135.0689:[c]([c])c(nc([c])[C]([C])[C])=O;136.0755:[C]1([C][C][C]N([C]1)[C][C]=O)[C];137.0788:[C]1([C][C][C]N([C]1)[C][C]=O)[C];146.0607:[c]1[c][c]c(n2[C][C][C][C]c12)=O;171.1123:[C]([C])OC([C][N][C][C]([C])[C][n])=O;175.1006:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;204.1383:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;205.1432:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;249.1604:[C]([C])OC([C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;250.1635:[C]([C])OC([C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O 276.1473925 CNP0268617 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C5H3N]+;79.054:[C6H6]+H+;87.0436:[C4H7O2]+;91.0543:[C7H8-H]+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C6H5NO]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C9H9NO-H]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA LNGPXKWQLHVKQN 390.0547895430374 69.0711_33.3;77.037_54.6;79.054_48.0;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0268617 0.4538110302277683
0.8070236631807247 InChI=1S/C15H20N2O3/c1-16-10-11-9-13(16)15(18)17(7-8-19-2)12-5-3-4-6-14(12)20-11/h3-6,11,13H,7-10H2,1-2H3 665.0;1318.0;1518.0;1613.0;1713.0;1070.0;1877.0;1225.0;1608.0;1570.0;1670.0;1025.0;1025.0;1025.0;1125.0;1213.0;1168.0;765.0;1070.0;653.0;1001.0;1101.0;1330.0;653.0;753.0 2 77.037:[c]1[c][c][c][c][c]1;85.0396:[C]([C][C][C]=O)[O];87.0436:[C]([C][C][C]=O)[O];105.0449:[c]([c])[c]c([c][c])O[C];107.0494:[c]([c])[c]c([c][c])O[C];108.0532:[c]1[c][c]c(c([c]1)[O])[N];109.0653:[c]([c])[c][c]O[C]([C])[C];114.0428:[c]1[c][c]c([c][c]1)[N][C][C];114.0917:[C]1([C][C]([C])N([C])[C]1)[O];119.0498:[c]([c])[c]c([c][c])O[C][C];121.0642:[c]([c])[c]c([c][c])O[C][C];133.053:[c]1[c][c]c(c([c]1)[O])[N][C][C];134.0606:[c]1[c][c]c(c([c]1)[O])[N][C][C];135.0689:[c]1[c][c]c([c][c]1)[N][C][C][O];136.0755:[c]1[c][c]c([c][c]1)[N][C][C][O];137.0788:[C]1[C][C](C([N][C])=O)N([C])[C]1;146.0607:[c]1[c][c]c([c][c]1)N([C][C])[C]=O;164.0718:[c]1[c][c]c(c([c]1)[O])[N][C][C]O[C];171.1123:[C]([C][N]C([C]1[C][C][C][N]1)=O)O[C];175.1006:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C])[C]2;204.1383:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C];205.1432:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C];232.1346:[c]1[c][c]c([c][c]1)N([C][C]O[C])C([C][C][C][C])=O;249.1604:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]O[C];250.1635:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]O[C] 276.1473925 CNP0185350 C15H20N2O3 77.037:[C6H4]+H+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;105.0449:[C7H5O]+;107.0494:[C7H5O+H]+H+;108.0532:[C6H4NO+H]+H+;109.0653:[C7H8O]+H+;114.0428:[C8H6N-2H]+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H7O]+;121.0642:[C8H7O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H11N2O-2H]+;146.0607:[C9H6NO+H]+H+;164.0718:[C9H11NO2-H]+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA PHRFXSSBZJZJND 370.85976958980376 77.037_54.6;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0185350 0.4295662537860516
0.7519640980955826 InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3 2167.0;1785.0;1225.0;1325.0;1325.0;1225.0;1325.0;2449.0;1573.0;1773.0;1530.0;1572.0;1672.0;1772.0;2168.0;696.0;1529.0;1225.0;1325.0;348.0;448.0;1786.0;2067.0 2 77.037:[c]1[c][c][c][c][c]1;85.0396:[C]([C])OC([c])=O;87.0436:[C]([C])OC([c])=O;105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];109.0653:[c]([C]N([C])[C])[c][c][n];119.0498:[c]1[c]c([c]c([c])[c]1)O[C];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];133.053:[c]1[c]c([c]c([c][C])[c]1)O[C];134.0606:[c]1[c]c([c][c]c1n[c])O[C];135.0689:[c]1[c]c([c][c]c1n[c])O[C];136.0755:[c]1[c]c([c][c]c1n[c])O[C];137.0788:[C]([C])O[C][c][c][C]N([C])[C];146.0607:[c]1[c]c([c]c2[c][c]nc12)O[C];164.0718:[C]([C])OC(c1c([C])[c]c([c])n1)=O;171.1123:[C]([C])OC(c([c][C]N([C])[C])[n])=O;175.1006:[c]1[c]c([c]c([c][C]N([C])[C])[c]1)O[C];204.1383:[c]1[c]c([c]c2c([C]N([C])[C])[c]nc12)O[C];205.1432:[c]1[c]c([c]c2c([C]N([C])[C])[c]nc12)O[C];232.1346:[C]([C])OC([c]c([C]N([C])[C])c1[c][c][c][c][c]1)=O;249.1604:[C]([C])O[C]c1c([C]N([C])[C])c([c][c]O[C])c([c])n1;250.1635:[C]([C])O[C]c1c([C]N([C])[C])c([c][c]O[C])c([c])n1 276.1473925 CNP0168896 C15H20N2O3 77.037:[C6H2+2H]+H+;85.0396:[C4H5O2]+;87.0436:[C4H5O2+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;109.0653:[C6H9N2]+;119.0498:[C8H6O]+H+;121.0642:[C8H6O+2H]+H+;133.053:[C9H8O]+H+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H7NO+2H]+H+;137.0788:[C8H13NO-2H]+;146.0607:[C9H7NO]+H+;164.0718:[C9H9NO2]+H+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H14NO-H]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H15NO2+2H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA QLIOOHNAOUXZGF 345.5576891765583 77.037_54.6;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0168896 0.41706931662128893
0.7412389170515558 InChI=1S/C15H20N2O3/c1-19-15-10-6-8-17(9-7-10)14(15)13(16-20-15)11-4-2-3-5-12(11)18/h2-5,10,13-14,16,18H,6-9H2,1H3 1570.0;808.0;1977.0;1366.0;1266.0;1213.0;753.0;653.0;753.0;1570.0;1670.0;1263.0;1263.0;1363.0;1587.0;1113.0;1406.0;1877.0;653.0;1349.0;1266.0;1266.0;1087.0;1324.0;2006.0 2 69.0711:[C][C][C][C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c][c][C])[c];85.0396:[C]([C])[C](O[C])[O];87.0436:[C]([C])[C](O[C])[O];91.0543:[c]1[c][c]c([c][c]1)[C];105.0449:[c]1[c][c]c(c([c]1)[O])[C];107.0494:[c]1[c][c]c(c([c]1)[O])[C];108.0532:[c]1[c][c]c(c([c]1)[O])[C];119.0498:[c]([c])c(c([c][c])[O])[C][C];121.0642:[c]([c])c(c([c][c])[O])[C][C];133.053:[c]1[c][c]c(c([c]1)[O])[C][C][N];134.0606:[c]1[c][c]c(c([c]1)[O])[C][C][N];135.0689:[c]1[c][c]c(c([c]1)[O])[C][C][N];136.0755:[c]([c])c(c([c][c])[O])[C]([C])[N];137.0788:[C]1[C][C]2[C][C]N1[C][C]2O[N];146.0607:[c]1[c][c]c(c([c]1)[O])[C][C][N][C];164.0718:[c]([c][c][c][C]1[C][C](O[C])O[N]1)[c];171.1123:[C]1[C][C]2[C][C]N1[C]C2(O[C])O[N];175.1006:[c]1[c][c]c(c([c]1)[O])[C][C]N([C])[C][C];204.1383:[c]1[c][c]c(c([c]1)[O])[C]([C]N([C][C])[C][C])[N];205.1432:[c]1[c][c]c(c([c]1)[O])[C]([C]N([C][C])[C][C])[N];232.1346:[c]1[c][c]c(c([c]1)[O])[C][C]2[C]([C]3[C][C]N2[C][C]3)[O];249.1604:[c]([c][c][c][C]1[C]2C([C]3[C][C]N2[C][C]3)(O[C])O[N]1)[c];250.1635:[c]([c])c(c([c])[C]([C]1[C]([C]2[C][C]N1[C][C]2)O[C])[N])[O] 276.1473925 CNP0361461 C15H20N2O3 69.0711:[C5H9]+;77.037:[C6H3+H]+H+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H4+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;119.0498:[C8H7O]+;121.0642:[C8H7O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H9NO-H]+;164.0718:[C9H10NO2]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H15NO2+2H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA NQZFTYQRBZFXFE 340.6290379457877 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0361461 0.42268902209298187
0.7217560846555489 InChI=1S/C15H20N2O3/c1-9(2)7-17-14(15(18)19)12-8-16-13-5-4-10(20-3)6-11(12)13/h4-6,8-9,14,16-17H,7H2,1-3H3,(H,18,19) 1572.0;1630.0;796.0;896.0;1325.0;1225.0;1325.0;808.0;708.0;808.0;1573.0;1773.0;808.0;908.0;1224.0;1324.0;1585.0;348.0;1629.0;1729.0;1225.0;1572.0;1572.0;1685.0;2067.0;2167.0 2 77.037:[c]1[c]nc([c])[c]1;85.0396:[c]([c])[C]C(=O)[O];86.0963:[C]([C])([C])[C][N][C];87.0995:[C]([C])([C])[C][N][C];105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];113.035:[c]1[c][c][c]c2[c][c]nc12;114.0428:[c]1[c][c][c]c2[c][c]nc12;114.0917:[C]([C])([C])[C][N][C][C]=O;119.0498:[c]1[c]c([c]c([c])[c]1)O[C];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];133.053:[c]1[c]c([c]c2[c][c]nc12)[O];134.0606:[c]1[c]c([c]c2[c][c]nc12)[O];135.0689:[c]1[c]c([c][c]c1n[c])O[C];136.0755:[c]1[c]c([c][c]c1n[c])O[C];137.0788:[C]([C])([C])[C][N][C]([c][c])[C]=O;146.0607:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0238:c1([c]nc([c])[c]1)[C](C(=O)[O])[N];164.0718:[c]([c])c1c([c])c([c]n1)[C]C(=O)[O];171.1123:[C]([C])([C])[C][N][C]([c][c][n])C(=O)[O];204.1383:[C]([C])([C])[C][N][C]c1[c]n[c]c1[c][c]O[C];205.1432:[C]([C])([C])[C][N][C]c1[c]n[c]c1[c][c]O[C];232.1346:[c]1[c]c([c]c([c][C]([C]=O)[N][C][C]([C])[C])[c]1)O[C];249.1604:[C]([C])([C])[C][N][C](c1[c]nc([c])c1[c][c]O[C])[C][O];250.1635:[C]([C])([C])[C][N][C](c1[c]nc([c])c1[c][c]O[C])[C][O] 276.1473925 CNP0168108 C15H20N2O3 77.037:[C5H3N]+;85.0396:[C4H3O2+H]+H+;86.0963:[C5H10N+H]+H+;87.0995:[C5H10N+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;113.035:[C8H4N-H]+;114.0428:[C8H4N]+;114.0917:[C6H10NO+H]+H+;119.0498:[C8H6O]+H+;121.0642:[C8H6O+2H]+H+;133.053:[C8H5NO+H]+H+;134.0606:[C8H5NO+2H]+H+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H11NO]+;146.0607:[C9H8NO]+;149.0238:[C7H6N2O2-H]+;164.0718:[C9H7NO2+2H]+H+;171.1123:[C8H14N2O2]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H16NO2+H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA SJPUITVJMZIIOZ 331.6758943603042 77.037_54.6;85.0396_26.6;86.0963_219.8;87.0995_61.3;105.0449_54.6;107.0494_865.8;108.0532_46.0;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 26 33 430 430_CNP0168108 0.41706303256883387
0.7176245515105324 InChI=1S/C15H20N2O3/c1-16-14(18)13(10-11-6-3-2-4-7-11)17-9-5-8-12(17)15(19)20/h2-4,6-7,12-13H,5,8-10H2,1H3,(H,16,18)(H,19,20) 2167.0;348.0;448.0;753.0;653.0;348.0;1729.0;918.0;1729.0;1018.0;1529.0;896.0;710.0;1772.0;2077.0;796.0;1266.0;653.0;653.0;1356.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[c]([c])[C][C]C(=N[C])[O];133.053:[c]1[c][c][c]c([c]1)[C][C][C][O];134.0606:[c]([c])c([c])[C][C]C(=N[C])[O];135.0689:[c]1[c][c][c]c([c]1)[C][C][C][O];136.0755:[c]([c])c([c])[C][C]C(=N[C])[O];137.0788:[C]1[C][C]N([C]1)[C]C(=N[C])[O];146.0607:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];164.0718:[C]1[C][C]N([C]1C(=O)[O])[C][C][c][c];167.0346:[c][C][C](C(=N[C])[O])[N][C]C(=O)[O];171.1123:[c]1[c][c][c]c([c]1)[C][C]N2[C][C][C][C]2;175.1006:[c]1[c][c][c]c([c]1)[C][C]([C][O])[N][C][C];204.1383:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C][C];205.1432:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C][C];232.1346:[c]1[c][c][c]c([c]1)[C][C]([C][O])N2[C][C][C][C]2[C][O];249.1604:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C]([C][C])[C][O];250.1635:[c]([c])c([c][c])[C][C](C(=N[C])[O])N1[C][C][C][C]1[C][O] 276.1473925 CNP0342131 C15H20N2O3 77.037:[C6H5]+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H7]+;108.0532:[C6H8NO-2H]+;133.053:[C9H9O]+;134.0606:[C8H10NO-2H]+;135.0689:[C9H9O+H]+H+;136.0755:[C8H10NO]+;137.0788:[C7H11N2O-2H]+;146.0607:[C9H9NO-H]+;164.0718:[C9H12NO2-2H]+;167.0346:[C7H9N2O3-2H]+;171.1123:[C12H14N-H]+;175.1006:[C11H12NO]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA LPPGBMFPKZYBQF 329.77728902799646 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;167.0346_34.0;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 21 33 430 430_CNP0342131 0.4690731975053035
0.6323656727081672 InChI=1S/C15H20N2O3/c1-11-3-2-4-14(16-11)20-13-9-17(7-8-19-10-13)15(18)12-5-6-12/h2-4,12-13H,5-10H2,1H3 2144.0;708.0;1586.0;1213.0;1013.0;2122.0;1922.0;360.0;1890.0;1604.0;1113.0;753.0;653.0;653.0;753.0;765.0;1773.0;1729.0;1496.0;1596.0;1596.0 2 77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c][c])[c][C];85.0396:[C]([C])([C]O[C])[O];87.0436:[C]([C])([C]O[C])[O];105.0449:[c]([c][c][c]O[C])[c][C];107.0494:[c]([c][c][c]O[C])[c][C];108.0532:[c]1[c][c]c(nc1[C])[O];109.0653:[c][c][c][c]O[C]([C])[C];114.0917:[C][C]N([C])C([C][C])=O;133.053:[c]1[c][c]c(n[c]1)O[C]([C])[C];134.0606:[c]1[c][c]c(nc1[C])O[C][C];135.0689:[c]1[c][c]c(nc1[C])O[C][C];136.0755:[c]1[c][c]c(nc1[C])O[C][C];137.0788:[c]1[c][c]c(nc1[C])O[C][C];164.0718:[c]1[c][c]c(nc1[C])O[C]([C])[C][O];167.0346:[C]1[C]N([C][C]([C]O1)O[c][n])[C]=O;171.1123:[C]1[C][N][C][C]([C]O1)O[c]n[c][C];204.1383:[c]1[c][c]c(nc1[C])O[C][C][N][C][C]2[C][C]2;205.1432:[c]1[c][c]c(nc1[C])O[C][C][N][C][C]2[C][C]2;249.1604:[c]1[c][c]c(nc1[C])O[C]([C][N][C][C]2[C][C]2)[C]O[C];250.1635:[C]1[C][C]1C(N([C][C])[C][C]([C])Oc([c])nc([C])[c])=O 276.1473925 CNP0346595 C15H20N2O3 77.037:[C5H3N]+;79.054:[C6H6]+H+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C6H6NO]+;109.0653:[C7H8O]+H+;114.0917:[C6H9NO+2H]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;164.0718:[C9H11NO2-H]+;167.0346:[C7H9N2O3-2H]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA UYUDZKIOPRSYHW 290.59741167036145 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;167.0346_34.0;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 21 33 430 430_CNP0346595 0.38567584073350275
0.6282008407239371 InChI=1S/C13H17N5O2/c1-8(2)18-7-9(19)5-11(18)13-16-12(17-20-13)10-6-14-3-4-15-10/h3-4,6,8-9,11,19H,5,7H2,1-2H3/p+1 2452.0;2782.0;1101.0;1201.0;1220.0;1320.0;2152.0;2782.0;696.0;1704.0;1904.0;1698.0;1798.0;1898.0;1780.0;1680.0;2003.0;2035.0;1244.0;1220.0;2152.0;2203.0;1585.0;2203.0;2546.0 2 77.037:[c]([c])nc([c])-[c];85.0396:[c]([c][n+])-[c]no;86.0963:[C]([C])([C])[N][C][C];87.0995:[C]([C])([C])[N][C][C];107.0494:[c]1[c][n+][c]c(-[c][n])n1;108.0532:[c]1[c][n+][c]c(-[c][n])n1;109.0653:[C]([C])([C])N([C])[C][c][n];113.035:c([c][n+])(-c([n])no)[n];114.0917:[C]([C])N1[C][C]([C][C]1)[O];119.0498:[c]1[c][n+][c]c(-[c]n[c])n1;121.0642:[c]1[c][n+][c]c(-[c]n[c])n1;133.053:[c]1[c][n+][c]c(-c(n[c])[n])n1;134.0606:[c]1[c][n+][c]c(-c(n[c])[n])n1;135.0689:[c]1[c][n+][c]c(-c(n[c])[n])n1;136.0755:[C]([C])([C])N1[C][C][C][C]1[c]o;137.0788:[C]([C])([C])N1[C][C][C][C]1[c]o;146.0607:[c]1[c][n+][c]c(-c(n[c][C])[n])n1;149.0238:[C]([C][C]c1nc(-[c])no1)([C])[O];164.0718:[C]([C])([C])N([C])[C]([C])c1n[c]no1;171.1123:[C]([C])([C])N1[C][C]([C][C]1c([n])o)[O];204.1383:[c]1[c][n+][c]c(-[c]n[c][C]N([C])[C]([C])[C])n1;205.1432:[c]1[c][n+][c]c(-c(n[c][C][N][C]([C])[C])[n])n1;232.1346:[C]([C])([C])N1[C][C][C][C]1c2nc(-[c][c][n+][c])no2;249.1604:[c]1[c][n+][c]c(-c(n[c][C]([C][C][O])[N][C]([C])[C])[n])n1;250.1635:[c][c][n+][c][c]-[c]nc([C]1[C][C]([C]N1[C]([C])[C])[O])o 276.14550123609 CNP0038671 C13H18N5O2+ 77.037:[C5H3N]+;85.0396:[C3H2N2O+2H]+H+;86.0963:[C5H10N+H]+H+;87.0995:[C5H10N+2H]+H+;107.0494:[C5H4N3]+H+;108.0532:[C5H4N3+H]+H+;109.0653:[C6H10N2-H]+;113.035:[C3H2N4O+2H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C6H4N3]+H+;121.0642:[C6H4N3+2H]+H+;133.053:[C6H4N4]+H+;134.0606:[C6H4N4+H]+H+;135.0689:[C6H4N4+2H]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C7H5N4]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C8H12N3O-2H]+;171.1123:[C8H14N2O2]+H+;204.1383:[C11H14N4+H]+H+;205.1432:[C10H12N5+2H]+H+;232.1346:[C12H15N4O]+H+;249.1604:[C12H16N5O+2H]+H+;250.1635:[C13H18N3O2+H]+H+ UHFFFAOYSA XRXBVDYQWRZYAU 288.6835041847194 77.037_54.6;85.0396_26.6;86.0963_219.8;87.0995_61.3;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0038671 0.3818502839347364
0.6093079349278699 InChI=1S/C15H20N2O3/c18-15(12-3-1-4-12)17-7-8-19-11-14(10-17)20-13-5-2-6-16-9-13/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2 1148.0;2144.0;460.0;1213.0;1013.0;1990.0;696.0;1890.0;1561.0;2091.0;1891.0;765.0;665.0;665.0;765.0;753.0;1496.0;1596.0;2045.0;1596.0 2 69.0711:[C]1[C][C][C]1[C];77.037:[c]1[c][c]n[c][c]1;85.0396:[C]([C])([C]O[C])[O];87.0436:[C]([C])([C]O[C])[O];107.0494:[c]([c])c([c])O[C]([C])[C];108.0532:[c]1[c][c]n[c]c1O[C];109.0653:[c]([c])c([c])O[C]([C])[C];114.0917:[C][C][N]C([C]([C])[C])=O;119.0498:[c]([c][c])c([c])O[C]([C])[C];121.0642:[c]([c][c])c([c])O[C]([C])[C];134.0606:[c]1[c][c]n[c]c1O[C]([C])[C];135.0689:[c]1[c][c]n[c]c1O[C]([C])[C];136.0755:[c]1[c][c]n[c]c1O[C]([C])[C];137.0788:[c]1[c][c]n[c]c1O[C]([C])[C];164.0718:[c]1[c][c]n[c]c1O[C]([C])[C]O[C];204.1383:[C]1[C][C][C]1[C][N][C][C]Oc2[c][c][c]n[c]2;205.1432:[C]1[C][C][C]1[C][N][C][C]Oc2[c][c][c]n[c]2;232.1346:[C]1[C][C][C]1C(N([C][C])[C][C]([C])Oc([c][c])[c])=O;249.1604:[C]1[C][C][C]1[C][N][C][C]([C]O[C])Oc2[c][c][c]n[c]2;250.1635:[C]1[C][C][C]1C(N([C][C])[C][C]([C])Oc([c])[c]n[c])=O 276.1473925 CNP0177448 C15H20N2O3 69.0711:[C5H7+H]+H+;77.037:[C5H4N-H]+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;107.0494:[C7H8O-H]+;108.0532:[C6H5NO]+H+;109.0653:[C7H8O]+H+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H9O-2H]+;121.0642:[C8H9O]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;164.0718:[C9H11NO2-H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA ABUULDXXUBPNCJ 280.0014555533371 69.0711_33.3;77.037_54.6;85.0396_26.6;87.0436_56.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;119.0498_86.6;121.0642_44.0;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 20 33 430 430_CNP0177448 0.37930754281349655
0.5917964097710138 InChI=1S/C15H20N2O3/c18-15-10-20-14-9-16(7-12-2-1-5-19-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2 753.0;2296.0;1306.0;1506.0;753.0;1101.0;1518.0;1418.0;1318.0;1318.0;1416.0;765.0;896.0;1318.0;1318.0;653.0 2 77.037:[c]([c][c])[c][C][N];85.0396:[C]([C])O[C][C]=O;87.0436:[C]([C])O[C][C]=O;108.0532:[c]1[c][c]oc1[C][N][C];114.0917:[C]1[C]N([C])[C][C]1O[C];133.053:[c]1[c][c]oc1[C][N][C][C][C];134.0606:[c]1[c][c]oc1[C][N][C][C][C];135.0689:[c]1[c][c]oc1[C][N][C][C][C];136.0755:[c]1[c][c]oc1[C][N][C][C][C];137.0788:[C]1[C][C]1[C]N([C][C])C([C])=O;164.0718:[c]1[c][c]oc1[C]N2[C][C][C]([C]2)[O];171.1123:[C]12[C]N([C])[C][C]1O[C]C(N2[C])=O;204.1383:[c]1[c][c]oc1[C][N][C][C][C][N][C][C]2[C][C]2;205.1432:[c]1[c][c]oc1[C][N][C][C][C][N][C][C]2[C][C]2;249.1604:[c]1[c][c]oc1[C]N2[C][C]([C]([C]2)O[C])[N][C][C]3[C][C]3;250.1635:[c]1[c][c]oc1[C]N2[C][C]([C]([C]2)O[C])[N][C][C]3[C][C]3 276.1473925 CNP0004538 C15H20N2O3 77.037:[C5H5N-2H]+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;108.0532:[C6H7NO-H]+;114.0917:[C6H10NO+H]+H+;133.053:[C8H9NO-2H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H11NO]+;164.0718:[C9H11NO2-H]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA YKBNYOUDBSVBCE 271.9542067784479 77.037_54.6;85.0396_26.6;87.0436_56.6;108.0532_46.0;114.0917_63.9;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0004538 0.3778511417340352
0.5729862199584009 InChI=1S/C15H20N2O3/c1-14(2)10-9(11(18)15(3,4)12(14)19)8-6-5-7-17(8)13(20)16-10/h8H,5-7H2,1-4H3,(H,16,20) 796.0;1670.0;1144.0;1814.0;1614.0;1713.0;1613.0;1056.0;696.0;1596.0;1492.0;653.0;1406.0;1306.0;710.0;696.0 2 69.0711:[C]([C][C])[C][C];85.0396:[C]([C])([C]=O)[C]=O;105.0449:[C]1[C][C][N][C]1[C]=[C][N];107.0494:[C]1[C][C][N][C]1[C]=[C][N];108.0532:[C]([C])[N][C]([C])[C][C]=O;109.0653:[C]([C])[C]C([C]([C])[C])=O;119.0498:[C]1[C][C]N2[C]1[C]=[C]N=[C]2;137.0788:[C]1[C][C]N2[C]1[C]=[C]N=C2[O];146.0607:[C]1=[C][C]C([C])([C])C(C1([C])[C])=O;149.0238:[C]1([C])C(=[C]N=C(N1[C])[O])[C]=O;164.0718:[C]1=[C]C(C([C])([C])C(C1([C])[C])=O)=O;204.1383:[C]1[C][C][N][C]1[C]=[C]C([C])([C])C([C]([C])[C])=O;205.1432:[C]1[C][C][N][C]1[C]=[C]C([C])([C])C([C]([C])[C])=O;232.1346:[C]1[C][C][N][C]1C2=[C]C([C])([C])C(C([C])([C])C2=O)=O;249.1604:[C]1[C][C]N2[C]1[C]=C(C([C])([C])C([C]([C])[C])=O)N=C2[O];250.1635:[C]1[C][C]N2[C]1[C]=C(C([C])([C])C([C]([C])[C])=O)N=C2[O] 276.1473925 CNP0155692 C15H20N2O3 69.0711:[C5H7+H]+H+;85.0396:[C4H3O2+H]+H+;105.0449:[C6H7N2-2H]+;107.0494:[C6H7N2]+;108.0532:[C6H7NO-H]+;109.0653:[C7H9O]+;119.0498:[C7H6N2]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C10H12O-2H]+;149.0238:[C7H6N2O2-H]+;164.0718:[C10H12O2]+;204.1383:[C13H19NO-H]+;205.1432:[C13H19NO]+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA MAZXYFMVLOYDAE 263.3101694619313 69.0711_33.3;85.0396_26.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0155692 0.3715554968670659
0.5540230867015384 InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20) 2167.0;696.0;1529.0;753.0;653.0;653.0;1201.0;1266.0;1937.0;1466.0;1837.0;1529.0;958.0;1213.0;1572.0;1572.0;1396.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c])[c][c][C];85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[C]([C])([C])[C]N=C([C])[O];133.053:[c]1[c][c]c([C][C][C][O])[c][c]1;134.0606:[c]([c])c1[C][N][C]([C][c]1)[C][O];135.0689:[c]1[c][c]c([C][C][C][O])[c][c]1;136.0755:[c]([c])c1[C][N][C]([C][c]1)[C][O];137.0788:c1([c])[C][C](C(=[N])[O])[N][C][c]1;146.0607:[c]1[c][c]c([C][C]C(=[N])[O])[c][c]1;171.1123:[C]([C])([C])[C](C(=O)[O])N=[C][C]([C])[N];204.1383:[c]([c])c1[C][N][C]([C][c]1)C(=N[C][C]([C])[C])[O];205.1432:[c]([c])c1[C][N][C]([C][c]1)C(=N[C][C]([C])[C])[O];232.1346:[c]1[c][c]c([C][C]C(=N[C]([C]([C])[C])[C][O])[O])[c][c]1;249.1604:[c]1[c][c]c([C][C](C(=N[C]([C]([C])[C])[C][O])[O])[N])[c][c]1;250.1635:[c]([c])c1[C][N][C]([C]c1[c])C(=N[C]([C]([C])[C])[C][O])[O] 276.1473925 CNP0233350 C15H20N2O3 77.037:[C6H4]+H+;79.054:[C6H6]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H6]+H+;108.0532:[C6H8NO-2H]+;133.053:[C9H8O]+H+;134.0606:[C8H9NO-H]+;135.0689:[C9H8O+2H]+H+;136.0755:[C8H9NO]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C9H8NO]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA KQLYNTGVFIMIPD 254.595848493172 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 18 33 430 430_CNP0233350 0.4377348809374867
0.5429525993409646 InChI=1S/C15H20N2O3/c1-10(2)13(14(18)19)16-15(20)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10,13H,7-9H2,1-2H3,(H,16,20)(H,18,19) 2167.0;2034.0;696.0;1529.0;753.0;653.0;653.0;1937.0;1266.0;1266.0;1366.0;1466.0;1529.0;1158.0;1213.0;1101.0;1201.0;1596.0 2 69.0711:[C][C][c][c][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c])[c][c][C];85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[C]1[C][c][c][C]N1[C][O];133.053:[c]1[c][c][c]c([c]1)[C][N][C][O];134.0606:[c]1[c][c][c]c([c]1)[C][N][C][O];135.0689:[c]1[c][c][c]c([c]1)[C][N][C][O];136.0755:[c]1[c][c][c]c([c]1)[C][N][C][O];137.0788:[C]1[C]c([c])[c][C]N1C(=[N])[O];146.0607:[C]([C])[C](C(=O)[O])N=C([N])[O];171.1123:[C]([C])[N]C(=N[C]([C]([C])[C])[C]=O)[O];204.1383:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]([C])[C])[O];205.1432:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]([C])[C])[O];249.1604:[c]1[c][c]c([C])c([c]1)[C][N]C(=N[C]([C]([C])[C])[C][O])[O];250.1635:[c]([c])c1[C]N([C][C]c1[c])C(=N[C]([C]([C])[C])[C][O])[O] 276.1473925 CNP0394137 C15H20N2O3 69.0711:[C5H6+2H]+H+;77.037:[C6H4]+H+;79.054:[C6H6]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H6]+H+;108.0532:[C6H7NO-H]+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H7NO+2H]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C5H7N2O3+2H]+H+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA WGVTZUVFPDNJJE 249.5085151483133 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 18 33 430 430_CNP0394137 0.3814828328056746
0.539372592315883 InChI=1S/C15H20N2O3/c18-12-7-11(10-5-2-6-16-8-10)13(14(12)19)17-15(20)9-3-1-4-9/h2,5-6,8-9,11-14,18-19H,1,3-4,7H2,(H,17,20) 448.0;2022.0;1201.0;1001.0;1922.0;2020.0;1256.0;1244.0;1922.0;1101.0;796.0;696.0;696.0;796.0;1056.0;796.0;2020.0;796.0;1592.0;1585.0 2 77.037:[c]1[c][c]n[c][c]1;79.054:[c]([c][c])c([c])[C];85.0396:[C]([C])([C]([C])[O])[O];87.0436:[C]([C])([C]([C])[O])[O];91.0543:[c]([c][c])c([c])[C][C];108.0532:[c]([c]n[c])[C][C][C][O];114.0428:[c]1[c][c]n[c]c1[C][C][C];119.0498:[C]([C][O])([C]N=[C][O])[O];121.0642:[c]([c][c])c([c])[C][C][C][O];133.053:[c]1[c][c]n[c]c1[C][C][C][O];134.0606:[c]1[c][c]n[c]c1[C][C][C][O];135.0689:[c]1[c][c]n[c]c1[C][C][C][O];136.0755:[c]1[c][c]n[c]c1[C][C][C][O];137.0788:[c]1[c][c]n[c]c1[C][C][C][O];146.0607:[c]1[c][c]n[c]c1[C][C][C][C][O];164.0718:[c]1[c][c]n[c]c1[C][C][C]([C][O])[O];175.1006:[C]1[C][C][C]1C(=N[C][C]([C])[c][c][c])[O];204.1383:[C]1[C][C][C]1C(=N[C][C]c2[c][c][c]n[c]2)[O];205.1432:[c]1[c][c]n[c]c1[C]([C])[C]N=C([C]([C])[C])[O];232.1346:[C]1[C][C][C]1C(=N[C]2[C]([C][C][C]2[O])c([c][c])[c])[O] 276.1473925 CNP0252426 C15H20N2O3 77.037:[C5H4N-H]+;79.054:[C6H5+H]+H+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;91.0543:[C7H7]+;108.0532:[C6H7NO-H]+;114.0428:[C8H6N-2H]+;119.0498:[C4H6NO3+2H]+H+;121.0642:[C8H9O]+;133.053:[C8H8NO-H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;146.0607:[C9H8NO]+;164.0718:[C9H11NO2-H]+;175.1006:[C11H14NO-H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H17NO2]+H+ UHFFFAOYSA PWCOIPGBTUISGF 247.86335820803373 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;114.0428_93.2;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9 20 33 430 430_CNP0252426 0.42177864569274875
0.5183813767729873 InChI=1S/C15H20N2O3/c1-9(2)16-15(18)11-8-10-12(19-4)6-7-13(20-5)14(10)17(11)3/h6-9H,1-5H3,(H,16,18) 2167.0;1672.0;1530.0;1585.0;1785.0;1629.0;2168.0;1685.0;1585.0;1572.0;1572.0;1672.0;1772.0;1585.0;1325.0;1784.0;1967.0;1969.0;2067.0 2 77.037:[c]1[c][c]n([C])[c]1;85.0396:C([c]n[C])([N])=O;105.0449:[c]1[c][c][c][c]c1O[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c]c([C]=O)n([C])[c]1;109.0653:[C]([C])([C])[N][C][c]n[C];119.0498:[c]1[c][c]c([c])[c]c1O[C];133.053:[c]1[c][c][c]c(c1O[C])n[C];134.0606:[c]1[c][c]n([C])c1c([c])O[C];135.0689:[c]1[c][c]n([C])c1c([c])O[C];136.0755:[c]1[c][c]n([C])c1c([c])O[C];137.0788:[c]1[c][c]n([C])c1c([c])O[C];146.0607:[c]1[c][c]c([c])c(c1O[C])n[C];164.0718:[c]1[c]c([c]c(c1O[C])n[C])O[C];204.1383:[c]([c])[c]c1[c][c]c(C([N][C]([C])[C])=O)n1[C];205.1432:[C]([C])([C])[N][C]c1[c][c]c(c([c])O[C])n1[C];232.1346:[c]1[c]c(c([c][c][C][N][C]([C])[C])[c]c1O[C])O[C];249.1604:[C]([C])([C])[N][C]c1[c]c([c]O[C])c(c([c])O[C])n1[C];250.1635:[C]([C])([C])[N][C]c1[c]c([c]O[C])c(c([c])O[C])n1[C] 276.1473925 CNP0399116 C15H20N2O3 77.037:[C5H4N-H]+;85.0396:[C3H4N2O]+H+;105.0449:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0532:[C6H4NO+H]+H+;109.0653:[C6H11N2-2H]+;119.0498:[C8H5O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H8NO+2H]+H+;146.0607:[C9H8NO]+;164.0718:[C9H11NO2-H]+;204.1383:[C12H13N2O+2H]+H+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA RCITWNVKISEPJV 238.2170520155165 77.037_54.6;85.0396_26.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 19 33 430 430_CNP0399116 0.36175588654264723
0.4848226774241798 InChI=1S/C15H20N2O3/c1-20-14(18)13(11-12-7-3-2-4-8-12)16-15(19)17-9-5-6-10-17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,19) 2167.0;348.0;448.0;753.0;653.0;348.0;765.0;753.0;305.0;1934.0;1191.0;1001.0;1101.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;85.0396:[C]([C])C(=O)O[C];87.0436:[C]([C])C(=O)O[C];91.0543:[c]1[c][c][c]c([c]1)[C];133.053:[c]1[c][c][c]c([c]1)[C][C][C]=O;146.0607:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];164.0718:[c]1[c][c][c]c([c]1)[C][C]C(=O)O[C];167.0346:[c]([c])[C][C](C(=O)O[C])N=C([N])[O];171.1123:[C]1[C][C]N([C]1)C(=N[C][C]O[C])[O];204.1383:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C])[O];205.1432:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C])[O];249.1604:[c]1[c][c][c]c([c]1)[C][C]([C]O[C])N=C([N][C][C][C])[O];250.1635:[C]1[C][C]N([C]1)C(=N[C]([C]c([c][c])[c][c])[C]O[C])[O] 276.1473925 CNP0204848 C15H20N2O3 77.037:[C6H5]+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H7]+;133.053:[C9H7O+H]+H+;146.0607:[C9H9NO-H]+;164.0718:[C10H11O2]+H+;167.0346:[C7H8N2O3-H]+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA OBSFQYXHSAQXDY 222.7954825175658 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;133.053_31.3;146.0607_55.9;164.0718_42.6;167.0346_34.0;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 14 33 430 430_CNP0204848 0.4011234392524038
0.3857766204885956 InChI=1S/C20H20O/c1-16(21)17-12-14-20(15-13-17,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12H,13-15H2,1H3 1144.0;1903.0;348.0;448.0;1144.0;796.0;2020.0;1508.0;796.0;1672.0;1572.0;1672.0;1772.0;1508.0;448.0;1639.0 2 69.0711:[C][C]=[C][C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];109.0653:[C][C]=C([C][C])C([C])=O;113.035:[c]1[c][c][c]c([c]1)[C][c][c];114.0428:[c]1[c][c][c]c([c]1)[C][C][C];121.0642:[C]1[C]=C([C][C][C]1)C([C])=O;133.053:[C]1[C]=C([C][C][C]1[c])C([C])=O;135.0689:[C]1[C]=C([C][C][C]1[c])C([C])=O;146.0607:[C]1[C]=C([C][C][C]1[c][c])C([C])=O;171.1123:[c]1[c][c][c]c([c]1)C2([C][C]=[C][C][C]2)[c];175.1006:[c]1[c][c][c]c([c]1)[C][C][C][C]C([C])=O;232.1346:[c]1[c][c][c]c([c]1)C2([C][C]=[C][C][C]2)c3[c][c][c][c][c]3;249.1604:[c]1[c][c][c]c([c]1)[C]([C][C]C(=[C])[C][C])c2[c][c][c][c][c]2;250.1635:[c]1[c][c][c]c([c]1)C([C])([C][C][C][C][C])c2[c][c][c][c][c]2 276.15141526 CNP0205907 C20H20O 69.0711:[C5H7+H]+H+;77.037:[C6H5]+;79.054:[C6H5+H]+H+;91.0543:[C7H5+H]+H+;109.0653:[C7H10O-H]+;113.035:[C9H6-H]+;114.0428:[C9H8-2H]+;121.0642:[C8H10O-H]+;133.053:[C9H10O-H]+;135.0689:[C9H10O]+H+;146.0607:[C10H11O-H]+;171.1123:[C13H12+2H]+H+;175.1006:[C12H12O+2H]+H+;232.1346:[C18H17-H]+;249.1604:[C19H18+2H]+H+;250.1635:[C19H19+2H]+H+ UHFFFAOYSA AIARTWKIHPHNOI 177.2798433488993 69.0711_33.3;77.037_54.6;79.054_48.0;91.0543_306.4;109.0653_40.6;113.035_53.3;114.0428_93.2;121.0642_44.0;133.053_31.3;135.0689_60.6;146.0607_55.9;171.1123_186.5;175.1006_49.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0205907 0.32846060590103243
0.0374670822428756 InChI=1S/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/p-1 796.0;896.0;853.0 2 87.0436:[C]([C])([C][O])[C][O];105.0449:C([C]([C][C])[O])(=O)[O];114.0428:C([C]([C]([C])[C])[O])(=O)[O] 276.14526100391004 CNP0108760 C12H22NO6- 87.0436:[C4H8O2-H]+;105.0449:[C4H6O3+2H]+H+;114.0428:[C5H8O3-2H]+ UHFFFAOYSA HDNFTNXKXFLLNU 17.217628332025075 87.0436_56.6;105.0449_54.6;114.0428_93.2 3 33 430 430_CNP0108760 0.24959863952573383
1.0 InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20) 1773.0;1573.0;1573.0;1224.0;1772.0;1674.0;1574.0;1772.0;348.0;448.0;1573.0;1572.0;348.0;348.0;448.0;1572.0;653.0;348.0;348.0;448.0;348.0;1118.0;305.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:[c]1[c][c]c(c([C])[c])[c][c]1;115.0855:[c][C][C](C(=N[C])[O])[N];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[c]([C][C](C(=N[C])[O])[N])[c];128.0488:[c]([C]N=C([C][N])[O])o[c];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1[c]c([C][C][N])[c]n1;142.0637:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.0655:[c]1[c][c]oc1[C]N=C([C][N])[O];154.069:[c]1[c][c]oc1[C]N=C([C][N])[O];155.0816:[c]1[c][c]oc1[C]N=C([C][N])[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;267.114:[c]1[c][c]c2c([C][C]C(=N[C]c3[c][c][c]o3)[O])[c]nc2[c]1 283.132076784 CNP0353848 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H7N2-2H]+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C10H7N]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H11N2]+;170.0609:[C11H10NO-2H]+;267.114:[C16H14N2O2]+H+ UHFFFAOYSA FQLXKOCHDBPFLL 143.9593791378713 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0353848 0.4576476617015446
0.9889688113963944 InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20) 1773.0;1573.0;1573.0;1224.0;2185.0;1466.0;1101.0;348.0;448.0;1001.0;1001.0;348.0;348.0;448.0;2077.0;753.0;1834.0;348.0;348.0;448.0;1061.0;710.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[C]([C])=C([C][O])[N][C]=O;115.0547:C([C]N=[C][O])([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]([C])=C(C(=N[C])[O])[N][C];128.0488:[C]([C])(C([N][C])=O)N=[C][O];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1c([c])c([C][C])[c]n1;142.0637:[C]([C])=C(C(=[N])[O])N([C])[C]=O;146.0603:[c]([c])c1[c]c([C][C][C]=O)[c]n1;153.0655:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];154.069:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];155.0816:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;267.114:[C]([C])=C1C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O)[O] 283.132076784 CNP0231235 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H5N2]+;114.0548:[C5H5NO2+2H]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H8N+2H]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA HKDISWISXOTDQE 142.37133607534346 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0231235 0.83014716431059
0.9747680136436848 InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20) 1773.0;1509.0;1573.0;1224.0;1309.0;1101.0;348.0;448.0;1001.0;1001.0;348.0;348.0;448.0;1877.0;753.0;2142.0;348.0;348.0;448.0;1058.0;1936.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[C]([C]N([C])[C]=O)[O];103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];114.0548:[C]([C])([C][O])N([C])[C]=O;115.0547:C([C]N([C])[C]=O)(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]([C])=[C]N=C([C][N][C])[O];128.0488:[C]([C])(C(=[N])[O])N([C])[C]=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:c1([C][C][N][C])[c]n[c]c1[c];142.0637:[C]([C])=C(C([N][C])=O)N=[C][O];146.0603:[c]([c])c1[c]c([C][C][C][O])[c]n1;153.0655:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;154.069:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;155.0816:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;267.114:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)C(=N1)[O])=O 283.132076784 CNP0256966 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C4H5NO2+2H]+H+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;114.0548:[C5H7NO2]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H8NO]+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA LIHMCRDYZWJENE 140.32699804760094 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0256966 0.5732026811963931
0.9560266083896072 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) 1773.0;1573.0;1573.0;1224.0;2185.0;1674.0;1549.0;348.0;448.0;1001.0;1201.0;348.0;348.0;448.0;2077.0;753.0;1834.0;348.0;348.0;448.0;1061.0;710.0;1326.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:C([C]N([C])[C]=O)(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]1[C][C][N][C]1C(=N[C])[O];128.0488:[C]1([C])C([N][C]C(=N1)[O])=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1c([c])c([C][C])[c]n1;142.0637:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;146.0603:[c]([c])c1[c]c([C][C][C]=O)[c]n1;153.0655:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.069:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];155.0816:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;267.114:[c]1[c][c]c(c([C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O)[c])[c][c]1 283.132076784 CNP0164818 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H5N2]+;114.0548:[C9H7-H]+;115.0547:[C4H4N2O2+2H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H5N2O2+2H]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H8N+2H]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C16H16N2O2-H]+ UHFFFAOYSA RYFZBPVMVYTEKZ 137.6289969830527 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0164818 1.0
0.9072247470583178 InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21) 1773.0;1574.0;1674.0;1325.0;1714.0;1756.0;753.0;853.0;1256.0;796.0;348.0;348.0;448.0;2020.0;796.0;348.0;348.0;448.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[C];114.0548:[C]([C]C(=N[C][C])[O])[O];115.0547:[C]([C])(N=[C][O])N=[C][O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]=1[C]C(=NC([C])([C])N1)[O];128.0488:C=1([C]C(=N[C]([C])N1)[O])[O];130.0651:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;133.0843:[c]([c])c1[c]c([c]n1[C])[C][C];142.0637:C=1([C]C(=NC([C])([C])N1)[O])[O];153.0655:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];154.069:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];155.0816:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];267.114:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=C([C]3C(=N4)[O])[O] 283.132076784 CNP0407948 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C7H7N-H]+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;125.0709:[C6H6N2O+2H]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H9N+H]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA FAKHJZZOEGKTBK 130.60351132502777 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 19 26 439 439_CNP0407948 0.4599480711035334
0.8806505897147854 InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3 1324.0;1224.0;1224.0;1324.0;1324.0;1224.0;796.0;896.0;1572.0;348.0;348.0;448.0;1224.0;348.0;348.0;448.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];102.0466:[c]1[c][c][c]c([c]1)-[c][c];103.055:[c]1[c][c][c]c([c]1)-[c][c];104.0574:[c]1[c][c][c]c([c]1)-[c][c];114.0548:[c]1[c][c][c]c([c]1)-c([c])[c];115.0547:[c]1[c][c][c]c([c]1)-c([c])[c];117.0573:[c]1[c][c][c]n2[c][c][c]c12;118.0665:[c]1[c][c][c]n2[c][c][c]c12;128.0488:[c]1[c][c][c]n2[c]c([c]c12)-[c];130.0651:[c]1[c]c([C])[c]n2[c][c][c]c12;131.0683:[c]1[c]c([C])[c]n2[c][c][c]c12;132.0807:[c]1[c]c([C])[c]n2[c][c][c]c12;142.0637:[c]1[c]c([C])[c]n2[c]c([c]c12)-[c];153.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;154.069:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;155.0816:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;267.114:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0050716 C21H17N 91.0554:[C7H5+H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C8H6+H]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H5N]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;142.0637:[C10H8N]+;153.0655:[C12H9]+;154.069:[C12H9]+H+;155.0816:[C12H9+H]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA ODIXLQLOOSCFGW 126.77791213274074 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0050716 0.37033652283937324
0.8806505897147854 InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3 1324.0;1224.0;1224.0;1324.0;1324.0;1224.0;796.0;896.0;1572.0;348.0;348.0;448.0;1224.0;348.0;348.0;448.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];102.0466:[c]1[c][c][c]c([c]1)-[c][c];103.055:[c]1[c][c][c]c([c]1)-[c][c];104.0574:[c]1[c][c][c]c([c]1)-[c][c];114.0548:[c]1[c][c][c]c([c]1)-c([c])[c];115.0547:[c]1[c][c][c]c([c]1)-c([c])[c];117.0573:[c]1[c][c][c]c2[c][c][c]n12;118.0665:[c]1[c][c][c]c2[c][c][c]n12;128.0488:[c]1[c][c][c]c2[c]c([c]n12)-[c];130.0651:[c]1[c]c([C])[c]c2[c][c][c]n12;131.0683:[c]1[c]c([C])[c]c2[c][c][c]n12;132.0807:[c]1[c]c([C])[c]c2[c][c][c]n12;142.0637:[c]1[c]c([C])[c]c2[c]c([c]n12)-[c];153.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;154.069:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;155.0816:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;267.114:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0127762 C21H17N 91.0554:[C7H5+H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C8H6+H]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H5N]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;142.0637:[C10H8N]+;153.0655:[C12H9]+;154.069:[C12H9]+H+;155.0816:[C12H9+H]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA ZXPFZBBAPRCVSF 126.77791213274074 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0127762 0.3698437322303842
0.7499476775355706 InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3 2184.0;2022.0;2122.0;1877.0;653.0;753.0;1670.0;796.0;1877.0;1396.0;753.0;653.0;753.0;1977.0;1934.0;753.0;753.0;653.0;653.0;1549.0;1570.0;448.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c][c]c([C])n1;114.0548:[C]([C])[C]N([C]=O)[C]=O;115.0547:[C]([C])[C]N([C]=O)[C]=O;115.0855:[C]([C])[C][N]C([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c]c([C])c([C])n1;125.0709:[C]([C])[C]N1[C][C][N]C1=O;128.0488:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0651:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;132.0807:[c]([c])c1c([c])c([C])c([C])n1;133.0843:[c]1[c][c][c]c([c]1)n[c][C][N];142.0637:[C]([C])[C]N1C([C][N]C1=O)=O;153.0655:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;154.069:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;155.0816:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;159.0915:[c]1[c][c]c2[c]c([C][N][C])nc2[c]1;170.0609:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C(N([C][C])C(N4[C]c3nc2[c]1)=O)=O 283.132076784 CNP0368413 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H7NO2]+H+;115.0547:[C5H7NO2+H]+H+;115.0855:[C5H9N2O+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H7N2+H]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H8N2+2H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA HHJKRVIEZDZUTJ 107.96200204390924 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0368413 0.4099826430709849
0.7424984100894806 InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3 2141.0;2022.0;2122.0;1877.0;405.0;1506.0;1549.0;796.0;1834.0;1396.0;710.0;653.0;753.0;1834.0;1529.0;753.0;753.0;653.0;653.0;1058.0;405.0 2 91.0554:[c][c][c][c][c][C][C];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c][c]c([C])n1;114.0548:[C]1[C]C(N([C])C1=O)=O;115.0547:C([C][N])(N([C])[C]=O)=O;115.0855:C([C]N([C])[C])([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[C][C]c1c([c])[c]nc1[C];125.0709:[C]1([C][C]N([C])C1=O)[N][C];128.0488:[C]1([C]C(N([C])C1=O)=O)[N];130.0651:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;132.0807:[c]([c])c1[c]c([C][C])c([C])n1;133.0843:[C]1[C]c2c([c])[c]nc2[C][N]1;142.0637:[C]1([C]C(N([C])C1=O)=O)[N][C];153.0655:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;154.069:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;155.0816:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;159.0915:[c]1[c][c]c2c([C])c([C][N])nc2[c]1;267.114:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C]C([N]C4=O)=O 283.132076784 CNP0400343 C16H17N3O2 91.0554:[C7H7]+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H4N2O2+2H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H8N2O]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA DOJKHRZYMYCTBG 106.8896101273382 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 21 26 439 439_CNP0400343 0.3941155467234008
0.7403107627909814 InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 2022.0;2122.0;1877.0;1921.0;1713.0;1922.0;796.0;1877.0;1656.0;796.0;696.0;796.0;1977.0;1877.0;1201.0;1756.0;796.0;696.0;696.0;1877.0;753.0;405.0 2 102.0466:[c]1[c][c][c]c([c][c])[c]1;103.055:[c]1[c][c][c]c([c][c])[c]1;104.0574:c1([C][C])[c]nc([c])[c]1;105.0448:[c]1[c][c][c][c]c1[C][O];114.0548:C(=[C][C][O])([C])C(=[N])[O];115.0547:[c]1[c][c][c]c(c([C])[c])[c]1;117.0573:[c]1[c][c]c2c([c][c]n2)[c]1;118.0665:[c]([c])c1[c]c([C][C])[c]n1;125.0709:C(=[C])([C]N([C])[C])C(=[N])[O];128.0488:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0651:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0683:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0807:[c][c][c]c1[c]c([C][C])[c]n1;133.0843:c1([C][C][N][C])[c]nc([c])[c]1;142.0637:C1(=[C][C]([C][N][C]1)[O])C(=[N])[O];146.0603:[c]([c])c1c([c][c]n1)c([c])[C][O];153.0655:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];154.069:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];155.0816:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];159.0915:[c][c][c]c1[c]c([C][C][N][C])[c]n1;170.0609:[c]1[c][c]c2c3c([C][C][C](c13)[O])[c]n2;267.114:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)C(=[N])[O])(c13)[O])[c]n2 283.132076784 CNP0274203 C16H17N3O2 102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;105.0448:[C7H4O]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C9H6]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H9N2O]+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H7N2O2+2H]+H+;146.0603:[C9H6NO+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA MVQSONRXBDJXNB 106.5746777804736 102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0274203 0.3830224419432752
0.7324818329861575 InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3 2184.0;2022.0;2122.0;1877.0;1670.0;1670.0;1506.0;796.0;1877.0;1396.0;753.0;696.0;796.0;1877.0;1877.0;753.0;796.0;696.0;696.0;1670.0;1570.0;405.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[C]([C])c1[c][c]c([c])n1;114.0548:[C]([C]N([C])C([C])=O)=O;115.0547:C([C]N([C])[C]=O)([N])=O;115.0855:[C]([C])[N][C]C([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c][c]c([C][C])n1;125.0709:[C]1([C])C(N([C])[C][C][N]1)=O;128.0488:C1([C]N([C])C([C][N]1)=O)=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]([c])c1[c]c([C])c([C][C])n1;133.0843:[C]1([C])c2c([C][C][N]1)[c][c]n2;142.0637:[C]1([C])C(N([C])[C]C([N]1)=O)=O;153.0655:[C]([C])N1[C]C(N([C])[C]C1=O)=O;154.069:[C]([C])N1[C]C(N([C])[C]C1=O)=O;155.0816:[C]([C])N1[C]C(N([C])[C]C1=O)=O;159.0915:[c]([c])c1[c]c([C]([C])[N])nc1[c][c];170.0609:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([C])c3nc2[c]1)=O)=O 283.132076784 CNP0379587 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H5N2O2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA WFENVMYHTBGSMD 105.44762990645718 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0379587 0.41701508314095737
0.7311157950423753 InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3 2141.0;2022.0;2122.0;1877.0;1922.0;1670.0;1506.0;796.0;1877.0;1396.0;796.0;696.0;796.0;1935.0;1877.0;753.0;796.0;696.0;696.0;1670.0;1570.0;405.0 2 91.0554:[c][c][c][c][c][C][C];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[C][C]c1c([c])[c]n[c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:C([C]N([C])[C]=O)([N])=O;115.0855:[C]([C])(C([N][C])=O)[N][C];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c]c([C][C])[c]n1;125.0709:[C]1[C]N([C])C([C]([C])[N]1)=O;128.0488:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c([c][C][C][N])[c][c]1;133.0843:[C]1[C]c2[c][c]nc2[C]([C])[N]1;142.0637:C1([C]N([C])C([C]([C])[N]1)=O)=O;153.0655:C1([C]N([C])C([C]([C])N1[C])=O)=O;154.069:C1([C]N([C])C([C]([C])N1[C])=O)=O;155.0816:C1([C]N([C])C([C]([C])N1[C])=O)=O;159.0915:[c]([c])c1c([C][C][N])[c]nc1[c][c];170.0609:[c]([c])c1[c]c([C]([C])[C]=O)nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]N4C([C][N]C(C4([C])c3nc2[c]1)=O)=O 283.132076784 CNP0271524 C16H17N3O2 91.0554:[C7H7]+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;114.0548:[C9H6]+;115.0547:[C4H5N2O2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA VKYQRQFMTHGVRI 105.25097593219152 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0271524 0.37808279176268494
0.724134741052189 InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21) 2184.0;2022.0;2122.0;1920.0;1670.0;1878.0;1506.0;796.0;1877.0;1406.0;753.0;696.0;796.0;1877.0;1877.0;1001.0;796.0;696.0;696.0;1834.0;1978.0;448.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c]c([C])[c]n1;114.0548:[C]([C])C(=N[C][C]=O)[O];115.0547:[c]1[c][c]c([c][C][C])[c][c]1;115.0855:C([C][N][C]([C])[C])(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c]c([c])nc1[C]([C])[C];125.0709:[C]([C])(C(=[N])[O])[N][C]([C])[C];128.0488:[C]1([C])C(=N[C]C([N]1)=O)[O];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]([c])c1[c][c]c([C]([C])[C])n1;133.0843:c1([c])c([C])c([C]([C])[C])n[c]1;142.0637:[c]1[c][c]c2[c]c([C][C])nc2[c]1;153.0655:C1([C]N=C([C]N1[C]([C])[C])[O])=O;154.069:C1([C]N=C([C]N1[C]([C])[C])[O])=O;155.0816:C1([C]N=C([C]N1[C]([C])[C])[O])=O;159.0915:[c]1[c][c][c]c([c]1)n[c]C([C])([C])[N];170.0609:[c]([c])c1c([C][C][C][O])[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C(=N[C]C(N4[C]([C])c3nc2[c]1)=O)[O] 283.132076784 CNP0192515 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C9H7]+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H10N2O-H]+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C9H10N]+H+;142.0637:[C10H8N]+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA MRUYFWDRTDTFGL 104.24598773403632 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0192515 0.44660195396881086
0.719196333550937 InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3 1225.0;1549.0;1878.0;1325.0;1977.0;1349.0;1449.0;1506.0;1201.0;1878.0;710.0;753.0;653.0;753.0;2077.0;1001.0;1877.0;753.0;653.0;653.0;958.0;448.0 2 91.0554:[c]1[c]c([C])[c][c][c]1;102.0466:[C]([C]nc=O)O[C];103.055:[c]1[c]c([C])[c]c([c]1)[c];104.0574:[c]1[c]c([C])[c][c]c1[n];105.0448:c1([c])[c]c([c]n1)n[c];114.0548:[C]([C])([C]nc=O)O[C];115.0547:[C]([C])([C]nc=O)O[C];115.0855:[C]([C])([C]n[c][n])O[C];117.0573:[c]1[c][c][c]c2c1n[c][c]2;118.0665:[c]1[c]c([C])[c]c(c1[n])[c];125.0709:[C]1[C][C]O[C]1[C]n[c][n];128.0488:[c]1[c]c([C])[c]c2c1n[c][c]2;130.0651:[c]1[c]c([C])[c]c2c1n[c][c]2;131.0683:[c]1[c]c([C])[c]c2c1n[c][c]2;133.0843:[c]([C])[c]c1[c]n[c]c1n[c];142.0637:[c]1[c][c][c]c2c1n[c]c2n[c];146.0603:[c]1[c]c([C])[c][c]c1n[c]c=O;153.0655:[C]1[C][C]O[C]1[C]n([c][n])c=O;154.069:[C]1[C][C]O[C]1[C]n([c][n])c=O;155.0816:[C]1[C][C]O[C]1[C]n([c][n])c=O;170.0609:[c]1[c]c([C])[c]c2c1n[c]c2n[c][n];267.114:[C]1[C][C]O[C]1[C]n2[c]nc3c4[c][c][c][c]c4nc3c2=O 283.132076784 CNP0261539 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C4H5NO2+2H]+H+;103.055:[C8H6]+H+;104.0574:[C7H7N-H]+;105.0448:[C6H3N2+H]+H+;114.0548:[C5H7NO2]+H+;115.0547:[C5H7NO2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H4N+2H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;133.0843:[C8H6N2+2H]+H+;142.0637:[C9H5N2]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;170.0609:[C10H8N3]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA ZQJANKSICBIDGH 103.5350576562263 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0261539 0.3457447802607169
0.7157057320859017 InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20) 1324.0;348.0;448.0;1324.0;2649.0;1324.0;796.0;896.0;796.0;696.0;796.0;896.0;2448.0;696.0;896.0;796.0;696.0;305.0 2 91.0554:[C](=[C]C(=[C])[C])[c][c];102.0466:C([C])(C([N])=O)=N[O];103.055:C([C])(C([N])=O)=N[O];104.0574:[c]([c])[c][C]=[C]C(=[C])[C];114.0548:[C](=[C]C(=[C])[C])c([c])[c][c];115.0547:[c][C]C(C([N])=O)=N[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;128.0488:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[C](=[C]C(=[C])[C])c([c])[c]n[c];142.0637:[c]1[c][c]c2[c][c]nc2c1[C]=[C];153.0655:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];154.069:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];155.0816:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];267.114:[c]1[c][c]c2c([C]C([C]=O)=N[O])[c]nc2c1[C]=[C]C(=[C])[C] 283.132076784 CNP0310655 C16H17N3O2 91.0554:[C7H8-H]+;102.0466:[C3H5N2O2]+H+;103.055:[C3H5N2O2+H]+H+;104.0574:[C8H9-H]+;114.0548:[C9H8-2H]+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;133.0843:[C9H10N]+H+;142.0637:[C10H7N]+H+;153.0655:[C11H9N-2H]+;154.069:[C11H9N-H]+;155.0816:[C11H9N]+;267.114:[C16H14N2O2]+H+ UHFFFAOYSA YNOVWLONBDRSSK 103.03255283650208 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 18 26 439 439_CNP0310655 0.38730655917520357
0.701500325922771 InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 958.0;1058.0;1158.0;1530.0;753.0;653.0;753.0;796.0;696.0;796.0;1977.0;1877.0;1201.0;796.0;696.0;696.0;1877.0;405.0 2 102.0466:[C]([C][N])(C(=[N])[O])[O];103.055:[C]([C][N])(C(=[N])[O])[O];104.0574:[C]([C][N])(C(=[N])[O])[O];114.0548:C([C])([C][N][C])([C][O])[O];115.0547:[C]([C][N][C])(C(=[N])[O])[O];117.0573:[C]([C][N][C])(C(=[N])[O])[O];118.0665:[C]([C][N][C])(C(=[N])[O])[O];128.0488:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0651:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0683:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0807:[c][c][c]c1[c]c([C][C])[c]n1;133.0843:c1([C][C][N][C])[c]nc([c])[c]1;142.0637:[C]1=[C]C([C][N][C]1)(C(=[N])[O])[O];153.0655:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];154.069:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];155.0816:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];159.0915:[c][c][c]c1[c]c([C][C][N][C])[c]n1;267.114:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)(C(=[N])[O])[O])c13)[c]n2 283.132076784 CNP0333616 C16H17N3O2 102.0466:[C3H5N2O2]+H+;103.055:[C3H5N2O2+H]+H+;104.0574:[C3H5N2O2+2H]+H+;114.0548:[C5H8NO2]+;115.0547:[C4H8N2O2-H]+;117.0573:[C4H8N2O2]+H+;118.0665:[C4H8N2O2+H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H7N2O2+2H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA BOGYWTWEAMJNRX 100.98755138485647 102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 18 26 439 439_CNP0333616 0.37264564376568116
0.665956087165767 InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3 305.0;961.0;1061.0;713.0;1836.0;1836.0;612.0;612.0;796.0;696.0;796.0;896.0;1572.0;1529.0;1529.0;1572.0;448.0 2 91.0554:[c]1[c]c([C])[c][c][c]1;102.0466:[c]1[c][c][c]c([c]1)[C]=[C];103.055:[c]1[c][c][c]c([c]1)[C]=[C];104.0574:[c]1[c]c([C])[c][c]c1[N];114.0548:[c]1[c][c][c]c([c]1)[C][c][c];115.0547:[c]1[c][c][c]c([c]1)[C][c][c];117.0573:[c]1[c]c([C])[c][c]c1N=[C];118.0665:[c]1[c]c([C])[c][c]c1N=[C];128.0488:[c]1[c]c([C])[c][c]c1N=C=[C];130.0651:[c]1[c]c([C])[c][c]c1N=C=[C];131.0683:[c]1[c]c([C])[c][c]c1N=C=[C];132.0807:[c]1[c]c([C])[c][c]c1N=C=[C];142.0637:[c]1[c]c([C])[c][c]c1N=C=[C][c];153.0655:[c]1[c][c][c]c([c]1)C(=C=[N])[c][c][c];154.069:[c]1[c][c][c]c([c]1)C(=C=[N])[c][c][c];155.0816:[c]1[c]c([C])[c][c]c1N=C=[C][c][c];267.114:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c][c][c][c]2)c3[c][c][c][c][c]3 283.136099544 CNP0264654 C21H17N 91.0554:[C7H7]+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C7H7N-H]+;114.0548:[C9H6]+;115.0547:[C9H6]+H+;117.0573:[C8H7N]+;118.0665:[C8H7N]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H7N]+H+;153.0655:[C11H7N]+;154.069:[C11H7N]+H+;155.0816:[C11H8N]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA YHHNXMTTWKAUEQ 95.87062484146992 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0264654 0.31552022861317014
0.6322003991686405 InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21) 348.0;405.0;918.0;2037.0;713.0;1529.0;765.0;665.0;765.0;865.0;1672.0;1529.0;1572.0;1684.0;713.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];104.0574:[c]1[c][c][c]c([c]1)[C][C];105.0448:[c]1[c][c]c([c][c]1)[C][O];115.0547:[c]([c]C(=[N])[O])[N][C][O];118.0665:[c]1[c][c][c]c([c]1)[C][C][N];125.0709:[c]([c])[c][C][C]N=C([N])[O];128.0488:[c]1[c][c][c]c([c]1)[C][C]N=[C];130.0651:[c]1[c][c][c]c([c]1)[C][C]N=[C];131.0683:[c]1[c][c][c]c([c]1)[C][C]N=[C];132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];142.0637:[c]([c]C(=[N])[O])[N]C(=N[C])[O];153.0655:[c]([c])c([c]C(=[N])[O])[N]C(=[N])[O];154.069:[C]([C])N=C([N][c][c]C(=[N])[O])[O];159.0915:[c]1[c][c][c]c([c]1)[C][C]N=[C][N][c];267.114:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C][O])[O] 283.132076784 CNP0073675 C16H17N3O2 91.0554:[C7H7]+;104.0574:[C8H9-H]+;105.0448:[C7H5O]+;115.0547:[C4H4N2O2+2H]+H+;118.0665:[C8H9N-H]+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C5H6N3O2+H]+H+;153.0655:[C6H6N3O2]+H+;154.069:[C6H8N3O2]+;159.0915:[C10H9N2+H]+H+;267.114:[C16H16N2O2-H]+ UHFFFAOYSA XIGZHPDLIFXQBM 91.0111769550319 91.0554_4.4;104.0574_5.4;105.0448_3.3;115.0547_3.7;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;159.0915_11.4;267.114_5.5 15 26 439 439_CNP0073675 0.32010957457275924
0.6294129277605605 InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18) 968.0;1068.0;1168.0;958.0;958.0;1158.0;892.0;908.0;1058.0;1158.0;1180.0;908.0;1025.0;1466.0;1158.0;1058.0;1466.0;448.0;710.0 2 102.0466:[C]([C][C][C][S])[C];103.055:[C]([C][C][C][S])[C];104.0574:[C]([C][C][C][S])[C];114.0548:[C]([C])[C]1[C][C][C]S1;115.0547:[C]1[C]S[C]([C])[C]1[N];117.0573:[C]1[C]S[C]([C])[C]1[N];125.0709:[C]1([C])[C]([C][C])[N]C(=N1)[O];128.0488:[C]12[C]S[C][C]1[N][C]=N2;130.0651:[C]([C])[C]1[C]([C][C]S1)[N];131.0683:[C]([C])[C]1[C]([C][C]S1)[N];133.0843:[C]([C][C][C])[C][C]=N[C]1[C][C]1;142.0637:[C]12[C]S[C]([C])[C]1[N][C]=N2;146.0603:[C]([C][C][C][S])[C]C(=[N])[O];153.0655:[C]([C][C][C]1[C][C]([C]S1)[N])[C];154.069:[C]([C][C][C]1[C]([C][C]S1)[N])[C];155.0816:[C]([C][C][C]1[C]([C][C]S1)[N])[C];159.0915:[C][C][C][C]1[C]([C]([C]S1)[N])[N];170.0609:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O];267.114:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C(=N[C]2[C][C]2)[O] 283.135447912 CNP0358049 C13H21N3O2S 102.0466:[C5H9S]+H+;103.055:[C5H9S+H]+H+;104.0574:[C5H9S+2H]+H+;114.0548:[C6H9S]+H+;115.0547:[C5H8NS]+H+;117.0573:[C5H8NS+2H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C6H10NS+H]+H+;131.0683:[C6H10NS+2H]+H+;133.0843:[C9H13N-2H]+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;153.0655:[C8H13NS-2H]+;154.069:[C8H14NS-2H]+;155.0816:[C8H14NS-H]+;159.0915:[C7H12N2S+2H]+H+;170.0609:[C7H11N2OS-H]+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA CYIFCKYWNRMSCG 90.60989430176012 102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 19 26 439 439_CNP0358049 0.3302289790785047
0.6208829758955113 InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H 612.0;448.0;348.0;348.0;1325.0;1225.0;960.0;1060.0;796.0;696.0;796.0;896.0;1225.0;1325.0;1225.0;1225.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];102.0466:[c]1[c][c][c]c([c]1)[C]=[C];103.055:[c]1[c][c][c]c([c]1)[C]=[C];104.0574:[c]1[c][c][c]c([c]1)[C]=[C];114.0548:[c]1[c][c][c]c([c]1)[C]=[C][c];115.0547:[c]1[c][c][c]c([c]1)[C]=[C][c];117.0573:[c]1[c][c]c([C]=[C])nc1[C];118.0665:[c]1[c][c]c([C]=[C])nc1[C];128.0488:[c]1[c][c]c([C]=[C])nc1[C]=[C];130.0651:[c]1[c][c]c([C]=[C])nc1[C]=[C];131.0683:[c]1[c][c]c([C]=[C])nc1[C]=[C];132.0807:[c]1[c][c]c([C]=[C])nc1[C]=[C];142.0637:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[n];153.0655:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c];154.069:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c];155.0816:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[n] 283.136099544 CNP0171350 C21H17N 91.0554:[C7H6]+H+;102.0466:[C8H7-H]+;103.055:[C8H7]+;104.0574:[C8H7]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H8N]+;153.0655:[C12H10-H]+;154.069:[C12H10]+;155.0816:[C11H9N]+ UHFFFAOYSA GFUKPDBFDRKRRO 89.38192772719174 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8 16 26 439 439_CNP0171350 0.3101875552767746
0.6138250657619178 InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21) 2548.0;348.0;348.0;2448.0;1573.0;1225.0;1225.0;2168.0;1324.0;2449.0;1572.0;1224.0;1324.0;1672.0;2549.0;2449.0;1225.0;1572.0;1324.0;1224.0;2649.0;1630.0;448.0 2 91.0554:[c]([c][c][c][c][c])[c];102.0466:[C]([C][C][O])[N][C]=O;103.055:[C]([C][C][O])[N][C]=O;104.0574:[c]([c])[c]c([c][c])n[c];105.0448:c1([C])c([c][c][c]n1)[n];114.0548:[C]([C][C][O])[N]C([c])=O;115.0547:[C]([C][C][O])[N]C([c])=O;115.0855:[C]([C][C][O])[N][C][c][n];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c][c])[c][c]n[c][c][C];125.0709:[C]([C])[N]C([c]n[c][C])=O;128.0488:[c]1[c][c]c2c([c])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([c])[c]nc2[c]1;131.0683:c1([C])c2c([c][c]n1)[c][c]n2;132.0807:[c]([c])[c]c([c][c])n[c][c][C];133.0843:[c]([c][c])[c][c]n[c]c([C])[n];142.0637:[C]([C][C][O])[N]C(c([c])[n])=O;153.0655:[C]([C][C][O])[N]C(c([c])n[c])=O;154.069:[C]([C][C][O])[N]C([c]n[c][C])=O;155.0816:[C]([C][C][O])[N]C([c]n[c][C])=O;159.0915:[c]([c])c1c([c])c([c])c(c([C])[n])n1;170.0609:[c]1[c][c]c2c([c][c][C]=O)[c]nc2[c]1;267.114:[c]1[c][c]c2c3[c]c(C([N][C][C][C][O])=O)n[c]c3nc2[c]1 283.132076784 CNP0382239 C16H17N3O2 91.0554:[C7H5+H]+H+;102.0466:[C4H8NO2]+;103.055:[C4H8NO2]+H+;104.0574:[C7H5N]+H+;105.0448:[C6H5N2]+;114.0548:[C5H8NO2]+;115.0547:[C5H8NO2]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H8N2O]+H+;128.0488:[C9H6N]+;130.0651:[C9H6N+H]+H+;131.0683:[C8H5N2+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H9N2O2]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H11N2O2-H]+;155.0816:[C7H11N2O2]+;159.0915:[C10H8N2+2H]+H+;170.0609:[C11H6NO+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA IEQTWJVGIMNOCN 88.3658753663487 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0382239 0.3249787567648514
0.6064725766219925 InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3 1213.0;1266.0;1366.0;753.0;2142.0;1366.0;1266.0;1366.0;1877.0;696.0;796.0;1409.0;1309.0;1672.0;1158.0;1572.0;1572.0;1672.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];102.0466:[C]([C])([C])[C](N=O)[O];103.055:[C]([C])([C])[C](N=O)[O];105.0448:[c]1[c][c][c]c([c]1)[C][O];114.0548:[C]([C])([C])C([c])(N=O)[O];115.0547:C([C])([C])([C](N=O)[O])[N];117.0573:C([C])([C])([C](N=O)[O])[N];118.0665:C([C])([C])([C](N=O)[O])[N];125.0709:[c]([c])C([N][C]([C])[C])=[N]=O;128.0488:C1([C])([C])[C](N(=[C][N]1)=O)[O];130.0651:C1([C])([C])[C](N(=[C][N]1)=O)[O];131.0683:[c]1[c][c]n[c]c1[C][N][C][C];133.0843:[c]1[c][c]n[c]c1[C][N][C][C];142.0637:C=1([c])[N]C([C])([C])[C](N1=O)[O];146.0603:[c]1[c][c][c]c([c]1)[C]([C]([C])[N])[O];153.0655:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];154.069:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];155.0816:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];267.114:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O)[O] 283.132076784 CNP0362771 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C4H7NO2]+H+;103.055:[C4H7NO2+H]+H+;105.0448:[C7H6O-H]+;114.0548:[C5H7NO2]+H+;115.0547:[C4H8N2O2-H]+;117.0573:[C4H8N2O2]+H+;118.0665:[C4H8N2O2+H]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C5H8N2O2]+;130.0651:[C5H8N2O2+H]+H+;131.0683:[C8H8N2-H]+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H10NO-2H]+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA RKGJTVCSPDBIRY 87.30741559464713 91.0554_4.4;102.0466_3.4;103.055_27.1;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 19 26 439 439_CNP0362771 0.3319222105498997
0.4768489304879726 InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3 1455.0;1834.0;1934.0;2034.0;1355.0;1891.0;1791.0;1991.0;653.0;2196.0;2096.0;2196.0;2296.0;2239.0;610.0;2339.0;1201.0;448.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]1[c][c]c([c][c])[c][c]1;105.0448:[c]1[c][c]c([c])c([c]1)o;114.0548:[c]1[c][c]c([c][c][C])[c][c]1;115.0547:[c]1[c][c]c([c][c][C])[c][c]1;118.0665:[c]1[c][c]c([c][c][C])[c][c]1;125.0709:c1([C])nnc([C]([C])[C])o1;128.0488:[c]1[c][c]c([c][c][C][N])[c][c]1;130.0651:[c]1[c][c]c([c][c][C][N])[c][c]1;131.0683:[c]1[c][c]c([c][c][C][N])[c][c]1;132.0807:[c]1[c][c]c([c][c][C][N])[c][c]1;142.0637:[c]1[c][c]c([c][c][C][N][C])[c][c]1;146.0603:[c]1[c][c]c2[c]c([C][N])oc2[c]1;155.0816:[c]1[c][c]c([c][c][C][N][C][C])[c][c]1;170.0609:[c]1[c][c]c2[c]c([C][N][C][C])oc2[c]1;267.114:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)c4nn[c]o4)oc2[c]1 283.132076784 CNP0010703 C16H17N3O2 91.0554:[C7H5+H]+H+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C8H5+2H]+H+;105.0448:[C7H5O]+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;118.0665:[C9H7+2H]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H9N-H]+;146.0603:[C9H7NO]+H+;155.0816:[C11H11N-2H]+;170.0609:[C11H10NO-2H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA JXWUEJZBDGIHRD 68.64687597560649 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;146.0603_6.3;155.0816_12.8;170.0609_6.8;267.114_5.5 18 26 439 439_CNP0010703 0.2895498551594914
0.40623231694911 InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2 1982.0;2082.0;1882.0;2082.0;2082.0;1286.0;1201.0;1982.0;2082.0;1201.0;1286.0;958.0;710.0 2 102.0466:[c]([C]N([C])[C])s;103.055:[c]([C]N([C])[C])s;115.0547:[C]([C])N([C])[C][c]s;115.0855:[C]([C]N([C])[C][c][n])[O];117.0573:c([C]N([C])[C])([n])s;125.0709:[C]1[C][C]([C]N1[C][c][n])[O];128.0488:[c]1[c]sc([C][N][C])n1;130.0651:[C]([C])N([C])[C]c([n])s;131.0683:[C]([C])N([C])[C]c([n])s;142.0637:[C]([C])[N][C]c1n[c][c]s1;146.0603:[C]1[C][C]([C]N1[C][c]s)[O];170.0609:[C]([C][C](c1[c]sc([C])n1)[O])[N];267.114:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C]([C]2)[O])n1)[O] 283.135447912 CNP0007640 C13H21N3O2S 102.0466:[C4H6NS+H]+H+;103.055:[C4H6NS+2H]+H+;115.0547:[C5H8NS]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C4H6N2S+2H]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C5H8N2S+H]+H+;131.0683:[C5H8N2S+2H]+H+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;170.0609:[C7H9N2OS]+H+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA HKRDPRBIEVSRIY 58.48095213373284 102.0466_3.4;103.055_27.1;115.0547_3.7;115.0855_3.5;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;142.0637_4.6;146.0603_6.3;170.0609_6.8;267.114_5.5 13 26 439 439_CNP0007640 0.26988180711612647
0.351702847498807 InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2 1213.0;1982.0;1286.0;2082.0;1990.0;958.0;710.0;2082.0;1286.0;1201.0;2090.0 2 102.0466:[c]([C]N([C])[C])s;103.055:[c]([C]N([C])[C])s;115.0547:[C][C][N][C][c]s[c];117.0573:c([C]N([C])[C])([n])s;125.0709:[C]1[C]N([C][C]O1)[C][c][n];128.0488:[c]1[c]sc([C][N][C])n1;130.0651:[C][C][N][C]c([n])s[c];142.0637:[C][C][N][C]c1n[c][c]s1;146.0603:[C]1[C]N([C][C]O1)[C][c]s;170.0609:[C]([C][C](c1[c]sc([C])n1)[O])[N];267.114:[C][C]C([C][C])(c1[c]sc([C]N2[C][C]O[C][C]2)n1)[O] 283.135447912 CNP0007708 C13H21N3O2S 102.0466:[C4H6NS+H]+H+;103.055:[C4H6NS+2H]+H+;115.0547:[C5H7NS+H]+H+;117.0573:[C4H6N2S+2H]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C5H7N2S+2H]+H+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;170.0609:[C7H9N2OS]+H+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA GTGFLDHLYTWJDI 50.6309235669497 102.0466_3.4;103.055_27.1;115.0547_3.7;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;142.0637_4.6;146.0603_6.3;170.0609_6.8;267.114_5.5 11 26 439 439_CNP0007708 0.2591669718796085
0.2734529888743437 InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 710.0;653.0;610.0;853.0;753.0;653.0;753.0;653.0;448.0;405.0;810.0 2 91.0554:[c]1[c][c][c][c]c1[C];102.0466:[c]1[c][c]c([C])[c]c1[C];103.055:[c]1[c][c]c([C])[c]c1[C];104.0574:[c]1[c][c]c([C])[c]c1[C];114.0548:[C]([C])([C]O[C])[N][C]=O;115.0547:[C]([C])([C]O[C])[N][C]=O;118.0665:[C]([C])c1[c][c][c]c([C])[c]1;131.0683:[C]([C])c1[c][c][c]c([C])c1[N];132.0807:[C]([C])c1[c][c][c]c([C])c1[N];133.0843:[C]([C])c1[c][c][c]c([C])c1[N];267.114:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])C([C]Cl)=O 283.133906624 CNP0238339 C15H22ClNO2 91.0554:[C7H6]+H+;102.0466:[C8H8-2H]+;103.055:[C8H8-H]+;104.0574:[C8H8]+;114.0548:[C5H9NO2-H]+;115.0547:[C5H9NO2]+;118.0665:[C9H11-H]+;131.0683:[C9H11N-2H]+;132.0807:[C9H11N-H]+;133.0843:[C9H11N]+;267.114:[C14H19ClNO2-H]+ UHFFFAOYSA WVQBLGZPHOPPFO 39.36612250174575 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;118.0665_3.6;131.0683_85.6;132.0807_38.5;133.0843_3.1;267.114_5.5 11 26 439 439_CNP0238339 0.24427933216589698
0.23969445881211 InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 1456.0;1152.0;1356.0;1058.0;1934.0;1934.0;2299.0;2199.0;1700.0;1818.0;1704.0;1704.0;2048.0;2339.0;2036.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];104.0574:[c]1[c][c][c]c([c]1)-[c][n];105.0448:[c]1[c][c][c]c([c]1)-[c]o;125.0709:[C][C][C]([C])c1nn[c]o1;128.0488:[c]1[c][c][c]c([c]1)-[c]nn[c];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];132.0807:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];133.0843:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];142.0637:[C]1[C][C]([C]N1[C]=O)c([n])o;146.0603:[c]1[c][c][c]c([c]1)-[c]oc([C])[n];153.0655:[C]1[C][C]([C]N1[C]=O)c(n[n])o;154.069:[C]1[C][C]([C]N1[C]=O)c(n[n])o;155.0816:[C]1[C][C]([C]N1C([C])=O)c([n])o;159.0915:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C];170.0609:[c]1[c][c][c]c([c]1)-[c]o[c][C]([C][C])[C] 283.132076784 CNP0343493 C16H17N3O2 91.0554:[C7H5+H]+H+;104.0574:[C7H5N]+H+;105.0448:[C7H5O]+;125.0709:[C6H7N2O+H]+H+;128.0488:[C8H5N2-H]+;131.0683:[C8H5N2+H]+H+;132.0807:[C9H12N-2H]+;133.0843:[C9H12N-H]+;142.0637:[C6H7N2O2+2H]+H+;146.0603:[C9H6NO+H]+H+;153.0655:[C6H7N3O2]+;154.069:[C6H7N3O2]+H+;155.0816:[C7H8N2O2+2H]+H+;159.0915:[C10H8N2+2H]+H+;170.0609:[C12H12O-2H]+ UHFFFAOYSA JGTFEIJZAZPMPD 34.50626547337943 91.0554_4.4;104.0574_5.4;105.0448_3.3;125.0709_10.0;128.0488_9.3;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8 15 26 439 439_CNP0343493 0.2504569363690205
0.2304472805527072 InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1 1674.0;2452.0;348.0;1325.0;1979.0;2581.0;1320.0;2079.0;710.0;1058.0;1774.0;1574.0 2 105.0448:[c]([c])[c]-n1[c][c][n+][c]1;114.0548:[C]([C])[C](c([n])o[n])[N];115.0855:[C]([C])[C](c([n])o[n])[N];125.0709:[C]([C][C])[C]c1n[c]no1;128.0488:[c]1[c][c][c]nc1-n([c][c])[c];131.0683:[c]1[c][c][c]nc1-n([c][c])[c];133.0843:[c]([c][c][c])[c]-n1[c][c][n+][c]1;142.0637:[c]1[c]c([c]nc1-n([c][c])[c])-[c];146.0603:[c]1[c][c][c]nc1-n2[c][c][n+][c]2;159.0915:[C]1[C][C][N][C]1[c]n[c]-c([c][c])[c];170.0609:[c]1[c]c([c]nc1-n2[c][c][n+][c]2)-[c][n];267.114:[C]([C][C])[C]c1nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)no1 283.13018552009004 CNP0027441 C14H15N6O+ 105.0448:[C6H6N2-H]+;114.0548:[C4H6N3O+H]+H+;115.0855:[C4H6N3O+2H]+H+;125.0709:[C6H7N2O+H]+H+;128.0488:[C8H6N2-2H]+;131.0683:[C8H6N2]+H+;133.0843:[C8H7N2+H]+H+;142.0637:[C9H6N2]+;146.0603:[C8H7N3]+H+;159.0915:[C10H11N2]+;170.0609:[C9H7N4-H]+;267.114:[C14H14N5O-H]+ UHFFFAOYSA PGQTZDWOJPHWFM 33.17504743237858 105.0448_3.3;114.0548_6.0;115.0855_3.5;125.0709_10.0;128.0488_9.3;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;159.0915_11.4;170.0609_6.8;267.114_5.5 12 26 439 439_CNP0027441 0.23756968646135815
0.2164378584844412 InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1 696.0;1144.0;1044.0;1044.0;1392.0;1392.0;1492.0;1492.0;448.0;1056.0;1492.0 2 91.0554:[c]1[c][c][c][c]c1[C];102.0466:[c]1[c][c][c]c(c1[C])[C];103.055:[c]1[c][c][c]c(c1[C])[C];104.0574:[c]1[c][c][c]c(c1[C])[C];118.0665:[C]1[C][C][C]2[C]C(=[C])[C]1[C]2;125.0709:[C](=[C])[C][C]([C])[C]C(=O)[O-];153.0655:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];154.069:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];155.0816:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];159.0915:[c]1[c][c]c([C][C][C][C][O])[c]c1[C];267.114:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-])[O] 283.13396804791006 CNP0086001 C18H19O3- 91.0554:[C7H6]+H+;102.0466:[C8H7-H]+;103.055:[C8H7]+;104.0574:[C8H7]+H+;118.0665:[C9H10]+;125.0709:[C7H7O2+H]+H+;153.0655:[C8H9O3]+;154.069:[C8H9O3]+H+;155.0816:[C8H9O3+H]+H+;159.0915:[C11H12O-H]+;267.114:[C17H16O3-H]+ UHFFFAOYSA IFYWTLQMNWNCFH 31.15825972935062 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;118.0665_3.6;125.0709_10.0;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 11 26 439 439_CNP0086001 0.23244282833728175
0.2143880955612735 InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20) 1048.0;1729.0;1584.0;710.0;1629.0;448.0;665.0;765.0;1629.0;1248.0 2 104.0574:[c][c]c([c][c])N=[C][C];105.0448:[c]1[c][c][c]c([c]1)[N][N];117.0573:[c]1[c]c([c][c][c]1)N=[C][C];118.0665:[c]1[c]c([c][c][c]1)N=[C][C];125.0709:[c]([c])c([c])[N][N]C([C])=O;131.0683:[c]1[c][c][c]c([c]1)[N][N][C][C];133.0843:[c]1[c][c][c]c([c]1)[N][N][C][C];142.0637:[c]1[c][c][c]c([c]1)[N][N]c([c])[c];159.0915:[c]1[c][c][c]c([c]1)[N][N]c([c])[c][c];267.114:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][O] 283.132076784 CNP0373844 C16H17N3O2 104.0574:[C7H6N]+;105.0448:[C6H6N2-H]+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H7N2O+H]+H+;131.0683:[C8H9N2-2H]+;133.0843:[C8H9N2]+;142.0637:[C9H8N2-2H]+;159.0915:[C10H9N2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA VMEIVUORYOLVJU 30.863177131551566 104.0574_5.4;105.0448_3.3;117.0573_7.8;118.0665_3.6;125.0709_10.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;159.0915_11.4;267.114_5.5 10 26 439 439_CNP0373844 0.2236032119079007
0.1369083359819465 InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3 1365.0;2285.0;2284.0;1308.0;448.0;1001.0 2 105.0448:[c][c]c([C]=[C]O[C])[c];128.0488:[c]1[c][c]c2c([c][c]n[c]2)n1;142.0637:[c]1[c]c([C])c2c([c][c]n[c]2)n1;159.0915:[C]([C])([C])[C][N][c]c([c][c][c])n[c];170.0609:[c]1[c]c([C])c2c(c([c]n[c]2)[N][C])n1;267.114:[c]1[c]c2[C]=C(C(c3c2c(c([c]n3)[N][C][C][C])n1)=O)O[C] 283.132076784 CNP0121264 C16H17N3O2 105.0448:[C7H6O-H]+;128.0488:[C8H3N2]+H+;142.0637:[C9H4N2+H]+H+;159.0915:[C10H12N2-H]+;170.0609:[C10H7N3]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA ZBJSECODVOITAH 19.70923904676011 105.0448_3.3;128.0488_9.3;142.0637_4.6;159.0915_11.4;170.0609_6.8;267.114_5.5 6 26 439 439_CNP0121264 0.22013652207800213
1.0 InChI=1S/C28H32N4O4/c1-17(10-11-19-8-6-5-7-9-19)29-25(33)18(2)32-26(34)28(3)24-21(14-15-31(28)27(32)35)22-16-20(36-4)12-13-23(22)30-24/h5-9,12-13,16-18,30H,10-11,14-15H2,1-4H3,(H,29,33) 961.0;348.0;753.0;1937.0;1837.0;1044.0;958.0;1158.0;865.0;1201.0;710.0;710.0;610.0;610.0;958.0 2 70.0656:[C][C][C]([C])[N];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C])N=C([C][C])[O];120.0807:[c]([c])c([c])[C][C][C]([C])[N];121.0839:[c]([c])c([c])[C][C][C]([C])[N];154.0731:[C]([C])N1C([C]([C])N([C])C1=O)=O;155.0766:[C]([C])([C])N=C([C]([C])[N][C]=O)[O];172.1114:[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];189.1395:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=[C][C][C];200.109:[C][C][C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];217.1331:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N])[O];245.128:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];246.1314:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];247.1358:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];284.1383:[c]1[c]c([c]c2c3[C][C][N]C([C])(c3nc12)C([N][C][C])=O)O[C] 488.24235550399993 CNP0352409 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H7]+;98.0602:[C5H9NO-H]+;120.0807:[C8H11N-H]+;121.0839:[C8H11N]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;189.1395:[C13H16N+2H]+H+;200.109:[C9H13N2O3+2H]+H+;217.1331:[C13H18N2O-H]+;245.128:[C14H18N2O2-H]+;246.1314:[C14H18N2O2]+;247.1358:[C14H18N2O2]+H+;284.1383:[C16H18N3O2]+ UHFFFAOYSA MMPRKMGNJFBEBT 111.01326480726723 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 15 15 442 442_CNP0352409 0.5619529252065298
0.985949948501008 InChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36) 653.0;653.0;696.0;1061.0;653.0;653.0;753.0;653.0;610.0;710.0;1592.0;1409.0 2 70.0656:[C]1[C][C][N][C]1;91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]1[C][C]N([C]1)[C]=O;120.0807:[c]1[c][c][c]c([c]1)[C]([C])[N];154.0731:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;155.0766:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;200.109:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2)=O;217.1331:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]2[C][C][C][N]2)[O];245.128:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;246.1314:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;247.1358:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C])N([C])C([C])=O)[O];284.1383:[c]1[c][c][c]c([c]1)[C]([C]C(N2[C][C][C][C]2C(=N[C][C])[O])=O)[N] 488.242355504 CNP0366972 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H6]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H8N+H]+H+;154.0731:[C7H10N2O2]+;155.0766:[C7H10N2O2]+H+;200.109:[C13H15NO-H]+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H16N2O2+2H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA PDLPVRYEPINIBU 109.45352271965392 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0366972 0.7555646491226368
0.9711996471695894 InChI=1S/C28H32N4O4/c33-25-23-13-8-16-32(23)28(36)22(18-20-11-5-2-6-12-20)30-26(34)24-14-7-15-31(24)27(35)21(29-25)17-19-9-3-1-4-10-19/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,33)(H,30,34) 653.0;348.0;696.0;1061.0;958.0;1058.0;753.0;653.0;610.0;710.0;1814.0;1409.0 2 70.0656:[C]1[C][C][N][C]1;91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]1[C][C]N([C]1)[C]=O;120.0807:[c]1[c][c][c]c([c]1)[C][C][N];154.0731:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;155.0766:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;200.109:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2)=O;217.1331:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];245.128:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;246.1314:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;247.1358:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C]([C])C(=[N])[O])=O)[N];284.1383:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2C(=N[C][C])[O])=O)[N] 488.242355504 CNP0257729 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H7NO]+H+;120.0807:[C8H8N+H]+H+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;200.109:[C13H15NO-H]+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C13H14N3O2+2H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA QLPBAXRSKZBNQY 107.81604361196214 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0257729 1.0
0.9672679573679248 InChI=1S/C21H36N4O9/c1-14(6-10-26)12-18(27)24(32)8-3-4-17(23)21(31)34-11-7-15(2)13-19(28)25(33)9-5-16(22)20(29)30/h12-13,16-17,26,32-33H,3-11,22-23H2,1-2H3,(H,29,30) 753.0;765.0;1248.0;796.0;696.0;796.0;696.0;765.0;360.0;460.0;570.0 2 70.0656:[C]([C][C])[C][N];98.0602:[C]([C][C])[C]([C]=O)[N];120.0807:[C]([C][C]([C][O])[N])[N][O];154.0731:[C]([C][C][N])N(C([C]=[C][C])=O)[O];155.0766:[C]([C][C][N])N(C([C]=[C][C])=O)[O];172.1114:[C]([C][C]N(C([C]=[C][C])=O)[O])[C][N];200.109:[C]([C][C]N(C([C]=[C][C][C][O])=O)[O])[C][N];245.128:[C]([C][C]N(C([C]=C([C])[C][C][O])=O)[O])[C]C(=O)[O];246.1314:[C]([C][C](C(=O)[O])[N])N(C([C]=C([C])[C][C][O])=O)[O];247.1358:[C]([C][C](C(=O)[O])[N])N(C([C]=C([C])[C][C][O])=O)[O];284.1383:[C]([C][C](C(=O)[O])[N])[N]C([C]=C([C])[C][C]OC([C][N])=O)=O 488.248228732 CNP0173300 C21H36N4O9 70.0656:[C4H9N-H]+;98.0602:[C5H9NO-H]+;120.0807:[C4H9N2O2+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;245.128:[C11H17NO5+H]+H+;246.1314:[C10H17N2O5]+H+;247.1358:[C10H17N2O5+H]+H+;284.1383:[C12H18N3O5]+ UHFFFAOYSA QJCLTODKIFEDDC 107.3795738908699 70.0656_55.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0173300 0.5407795572327009
0.9546798174952812 InChI=1S/C28H32N4O4/c33-25-14-23(18-30-15-20-13-21(17-30)24-7-4-8-27(34)32(24)16-20)36-26(28(25)35)19-29-9-11-31(12-10-29)22-5-2-1-3-6-22/h1-8,14,20-21,35H,9-13,15-19H2 915.0;1406.0;1306.0;610.0;710.0;1113.0;1013.0;1148.0;1072.0;708.0;708.0;808.0;1508.0;865.0 2 70.0656:[C][C][N][C][C];91.0541:[c]([c][c])[c][C]([C])[C];98.0602:[C]([C])([C])[C]nc=O;120.0807:[c]1[c][c][c]c([c]1)[N][C][C];121.0839:[c]1[c][c][c]c([c]1)[N][C][C];154.0731:[C]1[C]N([C][C][N]1)[C]c([c][O])o;155.0766:[C]1[C]N([C][C][N]1)[C]c([c][O])o;172.1114:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;189.1395:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][c];217.1331:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][c][c][O];245.128:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]c([c])o)c12)=O;246.1314:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]c([c])o)c12)=O;247.1358:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]c([c][O])o[c];284.1383:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]c3[c]c([c]c([C])o3)=O 488.2423555040001 CNP0400792 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H8-H]+;98.0602:[C5H7NO]+H+;120.0807:[C8H9N]+H+;121.0839:[C8H9N+H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C11H13N2-H]+;189.1395:[C12H15N2+H]+H+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H16N2O2+2H]+H+;284.1383:[C17H17N2O2+2H]+H+ UHFFFAOYSA YQFGMWJPCOERGA 105.9821233857572 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0400792 0.5348063733775041
0.9484516598590844 InChI=1S/C22H32N8O5/c23-14(10-12-11-28-15-5-2-1-4-13(12)15)19(32)29-16(7-8-18(24)31)20(33)30-17(21(34)35)6-3-9-27-22(25)26/h1-2,4-5,11,14,16-17,28H,3,6-10,23H2,(H2,24,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27) 1673.0;1773.0;1838.0;1772.0;1572.0;796.0;896.0;696.0;961.0;796.0;710.0;810.0;1161.0;796.0 2 70.0656:[c]([C][C][N])[c];91.0541:[c]1[c][c]c([c])[c][c]1;98.0602:[c]([C][C]([C][O])[N])[c];120.0807:[c]([c])c1c([c])c([C])[c]n1;121.0839:c1([C][C][N])[c]n[c]c1[c];154.0731:[C]([C][C][N]C(=[N])[N])[C]N=[C][O];155.0766:[C]([C][C]N=C([C][N])[O])C(=[N])[O];172.1114:[C]([C][C]N=C([C]([C])[N])[O])C(=[N])[O];200.109:[C]([C][C]([C][O])N=C([C]([C])[N])[O])C(=[N])[O];217.1331:[c]1[c][c]c2c([C][C](C(=N[C])[O])[N])[c]nc2[c]1;245.128:[C]([C][C][N])[C](C(=O)[O])N=C([C][C][C]C(=[N])[O])[O];246.1314:[C]([C][C][N])[C](C(=O)[O])N=C([C][C][C]C(=[N])[O])[O];247.1358:[c]1[c][c]c2c([C][C](C(=N[C][C][O])[O])[N])[c]nc2[c]1;284.1383:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])N=C([C]([C][C])N=[C][O])[O] 488.24956612400007 CNP0332932 C22H32N8O5 70.0656:[C4H6N+H]+H+;91.0541:[C7H4+2H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;121.0839:[C7H8N2]+H+;154.0731:[C6H11N4O-H]+;155.0766:[C6H11N3O2-2H]+;172.1114:[C7H13N3O2]+H+;200.109:[C8H14N3O3]+;217.1331:[C12H13N3O+H]+H+;245.128:[C10H17N3O4+H]+H+;246.1314:[C10H17N3O4+2H]+H+;247.1358:[C13H14N3O2+2H]+H+;284.1383:[C11H19N5O4-H]+ UHFFFAOYSA XZLHHHYSWIYXHD 105.2907152728287 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0332932 0.6286692254283308
0.9255764505702436 InChI=1S/C22H32N8O5/c23-19(33)16(11-13-5-2-1-3-6-13)30-21(35)14(7-4-10-26-22(24)25)29-18(32)12-27-20(34)15-8-9-17(31)28-15/h1-3,5-6,14-16H,4,7-12H2,(H2,23,33)(H,27,34)(H,28,31)(H,29,32)(H,30,35)(H4,24,25,26) 348.0;1001.0;1061.0;1161.0;810.0;1266.0;1018.0;653.0;710.0;610.0;610.0;710.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C][C][C]C(=N[C])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0839:[c]1[c][c][c]c([c]1)[C][C][N];154.0731:[C]([C][C][N]C(=[N])[N])[C]C(=[N])[O];155.0766:[C][C][C](C(=N[C]C(=[N])[O])[O])[N];172.1114:[C]([C][C][N]C(=[N])[N])[C](C(=[N])[O])[N];200.109:[C]([C][C][N]C(=[N])[N])[C](C(=[N])[O])N=[C][O];245.128:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];246.1314:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];247.1358:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];284.1383:[C]([C][C])[C](C(=[N])[O])N=C([C]N=C([C]1[C][C]C(=N1)[O])[O])[O] 488.24956612400007 CNP0154036 C22H32N8O5 91.0541:[C7H7]+;98.0602:[C5H8NO]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;154.0731:[C6H12N4O-2H]+;155.0766:[C6H9N3O2]+;172.1114:[C6H12N5O+H]+H+;200.109:[C7H13N5O2]+H+;245.128:[C14H18N2O2-H]+;246.1314:[C14H18N2O2]+;247.1358:[C14H18N2O2]+H+;284.1383:[C12H18N4O4+H]+H+ UHFFFAOYSA CMWHGNOBFVLNTC 102.75126360652496 91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0154036 0.7858775045660071
0.9055259944503228 InChI=1S/C28H32N4O4/c1-17(31-22-15-19(35-3)14-18-9-6-12-30-25(18)22)8-7-13-32-27(34)24(26(29)33)21-16-28(32,2)36-23-11-5-4-10-20(21)23/h4-6,9-12,14-15,17,21,24,31H,7-8,13,16H2,1-3H3,(H2,29,33) 753.0;1768.0;1629.0;1013.0;1113.0;908.0;1629.0;1201.0;448.0;796.0;1001.0;1101.0;753.0 2 70.0656:[C]([C])[C]([C])[N];91.0541:[c]([c])c([C])[c][c][c];98.0602:c([c])([c][c][N])O[C];154.0731:[C]1[C][C]([C])[N]C([C]1C(=[N])[O])=O;155.0766:[C]1[C][C]([C])[N]C([C]1C(=[N])[O])=O;172.1114:[c]1[c][c]nc2c1[c][c][c]c2[N][C][C];189.1395:[C]([C][C])[C]([C])[N]c([c])c1[c][c][c][c]n1;200.109:[c]1[c][c]c2[C][C]C([C])([N][C][C][C])Oc2[c]1;217.1331:[c]1[c][c]nc2c1[c]c([c]c2[N][C]([C])[C])O[C];245.128:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][C])C([C]3)=O)Oc2[c]1;246.1314:[c]1[c][c]c2[C]([C]C([C])([N][C][C])Oc2[c]1)[C]C(=[N])[O];247.1358:[c]1[c][c]c2[C]([C]C([C])([N][C][C])Oc2[c]1)[C]C(=[N])[O];284.1383:[C]([C][C][N][C]=O)[C]([C])[N]c1[c]c([c]c2[c][c][c]nc21)O[C] 488.242355504 CNP0257732 C28H32N4O4 70.0656:[C4H9N-H]+;91.0541:[C7H5+H]+H+;98.0602:[C5H6NO+H]+H+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C11H9N2+2H]+H+;189.1395:[C12H15N2+H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C13H15N2O+H]+H+;245.128:[C15H17NO2+H]+H+;246.1314:[C14H17N2O2]+H+;247.1358:[C14H17N2O2+H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA ZMPCJAIAWMTBSR 100.52539701177768 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0257732 0.5325611205460492
0.8989462887651325 InChI=1S/C28H32N4O4/c1-18(33)19-4-8-22(9-5-19)29-28(34)36-17-23-14-21-12-13-32(23)16-25(21)27-15-26(30-31(27)2)20-6-10-24(35-3)11-7-20/h4-11,15,21,23,25H,12-14,16-17H2,1-3H3,(H,29,34) 1917.0;1967.0;1148.0;908.0;1058.0;958.0;1201.0;1672.0;908.0;853.0;753.0;653.0;1191.0 2 70.0656:c([c])([C])n[C];91.0541:[c][c]c([c][c])[C][C];120.0807:[c]1[c]c([c][c]c1[N])[C][C];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;155.0766:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;172.1114:[C]1[C][C][C][C]([C]OC([N])=O)N1[C];200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c(-[c])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];246.1314:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];247.1358:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];284.1383:[c]1[c]c([c][c]c1[N]C(=O)O[C][C]2[C][C]3[C][C]N2[C][C]3)[C][C] 488.24235550399993 CNP0011093 C28H32N4O4 70.0656:[C4H5N+2H]+H+;91.0541:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C13H17N3O2-2H]+;246.1314:[C13H17N3O2-H]+;247.1358:[C13H17N3O2]+;284.1383:[C17H21N2O2-H]+ UHFFFAOYSA CHWYPZPPDIWLJO 99.7949624021938 70.0656_55.8;91.0541_11.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011093 0.5232277587417189
0.8989462887651325 InChI=1S/C28H32N4O4/c1-18(33)19-8-10-21(11-9-19)29-28(34)36-17-22-14-20-12-13-32(22)16-24(20)26-15-25(30-31(26)2)23-6-4-5-7-27(23)35-3/h4-11,15,20,22,24H,12-14,16-17H2,1-3H3,(H,29,34) 1917.0;1967.0;1148.0;908.0;1058.0;958.0;1201.0;1672.0;908.0;853.0;753.0;653.0;1191.0 2 70.0656:c([c])([C])n[C];91.0541:[c][c]c([c][c])[C][C];120.0807:[c]1[c]c([c][c]c1[N])[C][C];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;155.0766:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;172.1114:[C]1[C][C][C][C]([C]OC([N])=O)N1[C];200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c(-[c])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];246.1314:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];247.1358:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];284.1383:[c]1[c]c([c][c]c1[N]C(=O)O[C][C]2[C][C]3[C][C]N2[C][C]3)[C][C] 488.24235550399993 CNP0011392 C28H32N4O4 70.0656:[C4H5N+2H]+H+;91.0541:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C13H17N3O2-2H]+;246.1314:[C13H17N3O2-H]+;247.1358:[C13H17N3O2]+;284.1383:[C17H21N2O2-H]+ UHFFFAOYSA KNSLVGVWGROPSO 99.7949624021938 70.0656_55.8;91.0541_11.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011392 0.5229966310720994
0.8878178815784341 InChI=1S/C27H36O8/c1-14-9-19-21-10-15(2)27(35-32,23(31)13-33-16(3)28)26(21,6)12-22(34-17(4)29)24(19)25(5)8-7-18(30)11-20(14)25/h7-8,11,14-15,19,21-22,24,32H,9-10,12-13H2,1-6H3 1439.0;1144.0;1044.0;1244.0;1156.0;1056.0;1056.0;796.0;696.0;696.0;1144.0 2 91.0541:[C]1=[C][C][C]=[C][C]1[C];154.0731:[C]1([C])[C][C][C]([C])C1([C]=O)O[O];155.0766:[C]1([C])[C][C][C]([C])C1([C]=O)O[O];172.1114:[C]1([C])[C][C]C([C])([C])C1([C]=O)O[O];189.1395:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C])C12[C])=O;200.109:[C]1([C])[C][C]C([C])([C])C1(C([C][O])=O)O[O];217.1331:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]([C])[O])C12[C])=O;245.128:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;246.1314:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;247.1358:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;284.1383:[C]1=[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C]([C]3C12[C])OC([C])=O)=O 488.2410181119999 CNP0386365 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H15O+H]+H+;200.109:[C10H15O4]+H+;217.1331:[C14H17O2]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C18H21O3-H]+ UHFFFAOYSA VZKVPNVMKJHQHX 98.55956158829376 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0386365 0.5107353824493895
0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)14-23(25(33)29-16-18-8-7-9-19(15-18)36-4)32-26(34)28(3)24-21(12-13-31(28)27(32)35)20-10-5-6-11-22(20)30-24/h5-11,15,17,23,30H,12-14,16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c][c][c][c]c1[C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c][c][c][c]c1[C]N=C([C][C][C]([C])[C])[O];217.1331:[c]1[c][c]c([c]c1[C]N=[C][C][C][C]([C])[C])O[C];245.128:[c]1[c][c][c][c]c1[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c][c][c][c]c1[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c][c]c([c]c1[C]N=C([C]([C][C]([C])[C])[N])[O])O[C];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0152492 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA LSXRGXDYQMGUOD 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0152492 0.5246385888700298
0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)15-22(25(33)29-16-18-9-5-8-12-23(18)36-4)32-26(34)28(3)24-20(13-14-31(28)27(32)35)19-10-6-7-11-21(19)30-24/h5-12,17,22,30H,13-16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c][c]c([C])[c][c]1;98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c][c]c([C]N=C([C][C][C]([C])[C])[O])[c][c]1;217.1331:[c]1[c][c]c([C]N=[C][C][C][C]([C])[C])c([c]1)O[C];245.128:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N][C]=O)[O])[c][c]1;246.1314:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N][C]=O)[O])[c][c]1;247.1358:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N])[O])c([c]1)O[C];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0206656 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA VTXSKFRFGRSNNQ 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0206656 0.5250834020349545
0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)15-23(25(33)29-16-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(13-14-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c]c([c][c][c]1)[C]N=C([C][C][C]([C])[C])[O];217.1331:[c]1[c]c([c][c]c1O[C])[C]N=[C][C][C][C]([C])[C];245.128:[c]1[c]c([c][c][c]1)[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c]c([c][c][c]1)[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C][C]([C])[C])[N])[O];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0386926 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA WNIWICNAYLGUEO 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0386926 0.5256263572091302
0.8614426759596372 InChI=1S/C28H32N4O4/c1-17(2)23(25(33)29-15-13-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(14-16-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33) 958.0;808.0;710.0;2077.0;1058.0;958.0;1158.0;865.0;665.0;970.0;1070.0;710.0;1101.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C]([C])([C])[C]C(=[N])[O];120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C](C(=N[C])[O])[N][C]=O;155.0766:[C]([C])([C])[C](C(=N[C])[O])[N][C]=O;172.1114:[C]([C])N=C([C]([C]([C])[C])[N][C]=O)[O];200.109:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C]([C])[C])[O];217.1331:[c]1[c]c([c][c]c1O[C])[C][C]N=[C][C][C]([C])[C];245.128:[c]1[c]c([c][c][c]1)[C][C]N=C([C]([C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c]c([c][c][c]1)[C][C]N=C([C]([C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c]c([c][c]c1O[C])[C][C]N=C([C]([C]([C])[C])[N])[O];284.1383:[c]1[c][c]c2[c]c(C3([C])C(N([C][C]([C])[C])C([N]3)=O)=O)nc2[c]1 488.242355504 CNP0386965 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H5+H]+H+;98.0602:[C5H9NO-H]+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H16N3O2+H]+H+ UHFFFAOYSA JMLWAZOEJXZZRV 95.63156390258813 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0386965 0.5373805017074155
0.8598417794137109 InChI=1S/C26H31F3N4O2/c1-32-21(11-12-23(34)30-15-18-5-3-2-4-6-18)16-31-25(35)24-22(32)13-14-33(24)17-19-7-9-20(10-8-19)26(27,28)29/h2-10,21-22,24H,11-17H2,1H3,(H,30,34)(H,31,35) 958.0;305.0;915.0;1101.0;1201.0;1101.0;1001.0;970.0;1101.0;710.0;1058.0;958.0;958.0;1001.0 2 70.0656:[C]([C])([C])[N][C];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C][C][C])C(=[N])[O];120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0839:[c]1[c]c([c][c][c]1)[C][N][C];154.0731:[C]([C][C][C]N=[C][O])C(=N[C])[O];155.0766:[C]([C][C][C]N=[C][O])C(=N[C])[O];172.1114:[c]1[c][c][c]c([c]1)[C]N=[C][C][C][C][C];189.1395:[c]1[c]c([c][c][c]1)[C]N2[C][C][C]([C]2)[N][C];217.1331:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C])[N][C])[O];245.128:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];246.1314:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];247.1358:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];284.1383:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C]2)N([C])[C][C] 488.239910892 CNP0219092 C26H31F3N4O2 70.0656:[C4H8N]+;91.0541:[C7H7]+;98.0602:[C5H8NO]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C12H13N]+H+;189.1395:[C12H15N2+H]+H+;217.1331:[C13H18N2O-H]+;245.128:[C13H16N3O2-H]+;246.1314:[C13H16N3O2]+;247.1358:[C13H16N3O2]+H+;284.1383:[C15H18F3N2]+H+ UHFFFAOYSA KGPPPKAAVFHOIJ 95.45384315040616 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0219092 0.5683000545973852
0.8324530821890531 InChI=1S/C26H31F3N4O2/c1-16-30-23(17-5-2-3-6-17)13-24(31-16)22-14-33-10-9-18(22)11-21(33)15-35-25(34)32-20-8-4-7-19(12-20)26(27,28)29/h4,7-8,12-13,17-18,21-22H,2-3,5-6,9-11,14-15H2,1H3,(H,32,34) 2121.0;1573.0;908.0;1058.0;958.0;1101.0;653.0;796.0;1785.0;1044.0;1044.0;1144.0;1337.0 2 70.0656:[C]([C])[C][c][n];120.0807:[C]1[C][C][C]([C]1)c([c])n[c];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC(=[N])[O])[N]1;155.0766:[C]1[C][C][C][C]([C]OC(=[N])[O])[N]1;172.1114:[C]1[C][C][C]([C]1)c2[c]c([C][C])n[c]n2;189.1395:[C]1[C][C][C]([C]1)c2[c]c([C][C])nc([C])n2;200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c][c]nc([C])n3;217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c([c])nc([C])[n];245.128:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];246.1314:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];247.1358:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];284.1383:[c]1[c][c]c([c]c1[C](F)F)N=C([O])O[C][C]2[C][C][C][C][N]2 488.239910892 CNP0011395 C26H31F3N4O2 70.0656:[C4H5N+2H]+H+;120.0807:[C8H10N]+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C11H13N2-H]+;189.1395:[C12H16N2]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C14H17N2O2]+;246.1314:[C14H17N2O2]+H+;247.1358:[C14H17N2O2+H]+H+;284.1383:[C14H15F2N2O2+2H]+H+ UHFFFAOYSA UOFUHSFRTPKYQE 92.41333445267917 70.0656_55.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011395 0.5108425943835143
0.8203372400836767 InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31) 1056.0;1044.0;1144.0;1256.0;1056.0;1244.0;796.0;1044.0;1044.0;796.0;796.0 2 91.0541:[C][C]=[C][C]=[C][C][C];154.0731:[C](=[C][C]=[C][C]O[C]=O)[C][C][O];155.0766:[C](=[C][C]=[C][C]O[C]=O)[C][C][O];172.1114:[C](=[C][C]=[C][C][O])[C][C]([C][C][O])[O];189.1395:[C][C]=[C][C]=[C][C][C][C]([C][C]=[C][C]=[C])[O];200.109:[C](=[C][C]=[C][C]O[C]=O)[C][C]([C][C][O])[O];217.1331:[C]([C]=[C][C]=[C])[C][C][C]([C])OC([C]=[C][C]=[C])=O;245.128:[C](=[C][C]=[C][C]([C][C]=[C][C]=[C])OC([C])=O)[C][C]([C])[O];246.1314:[C](=[C][C]=[C][C]([C][C]=[C][C]=[C])OC([C])=O)[C][C]([C])[O];247.1358:[C]([C]=[C][C]=[C][C][O])[C][C][C]([C])OC([C]=[C][C]=[C])=O;284.1383:[C](=[C][C]=[C]C(=O)O[C]([C])[C][C])[C][C]OC([C]C(=O)[O])=O 488.2410181119999 CNP0127252 C27H36O8 91.0541:[C7H7]+;154.0731:[C8H9O3]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H16O]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H18O2-H]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA ZJSLOGHFCRASLO 91.06831526467197 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0127252 0.49409340902634
0.8100953212474337 InChI=1S/C27H36O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,14-17,19-21,23,29-30H,6,8,10-11H2,1-5H3 1256.0;1156.0;1392.0;1392.0;1416.0;796.0;696.0;696.0 2 154.0731:[C]([C]C(=O)O[C])C([C])([C])[C][O];155.0766:[C]([C]C(=O)O[C])C([C])([C])[C][O];172.1114:[C]([C](C(=O)O[C])[O])([C]([C])[C])[C][C];200.109:[C]([C](C(=O)O[C])[O])([C]([C])[C])[C]([C])[C]=O;217.1331:[C]1[C][C][C][C]([C][C]=O)C1([C])[C]c2[c][c]o[c]2;245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C] 488.2410181119999 CNP0316305 C27H36O8 154.0731:[C8H12O3-2H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H15O3]+H+;200.109:[C10H15O4]+H+;217.1331:[C14H16O2]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA FCPCHIJLKNEVQH 89.93132641676958 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 8 15 442 442_CNP0316305 0.4941001948945986
0.7802027423806397 InChI=1S/C22H39N3O7S/c1-13(26)17(20(29)30)25-18(27)15-8-6-14(7-9-15)12-23-19(28)16(10-11-33-5)24-21(31)32-22(2,3)4/h13-17,26H,6-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,27)(H,29,30)/p-1 1309.0;853.0;665.0;1085.0;577.0;1509.0;808.0;908.0;348.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[C]([C][C])S[C];98.0602:C([C])([C])([C])O[C]=[N];189.1395:[C][C][C]([C][O])N=C([O])OC([C])([C])[C];200.109:[C][C][C](C(=[N])[O])N=C([O])OC([C])([C])[C];217.1331:[C][C][C]([C])[C]N=C([C]([C][C]S[C])[N])[O];245.128:[C]([C][C]([C]=N[C])N=C([O])OC([C])([C])[C])S[C];246.1314:[C]([C][C]([C]=N[C])N=C([O])OC([C])([C])[C])S[C];284.1383:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[O])C(=O)[O])[O-])[C]N=[C][O] 488.24359513591 CNP0066512 C22H38N3O7S- 70.0656:[C4H7N]+H+;91.0541:[C4H8S+2H]+H+;98.0602:[C5H8NO]+;189.1395:[C9H16NO3+2H]+H+;200.109:[C9H16N2O3]+;217.1331:[C10H18N2OS+2H]+H+;245.128:[C11H19N2O2S+H]+H+;246.1314:[C11H19N2O2S+2H]+H+;284.1383:[C13H20N2O5]+ UHFFFAOYSA RZCZBMXJNMINTF 86.61285364325806 70.0656_55.8;91.0541_11.8;98.0602_19.7;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 9 15 442 442_CNP0066512 0.5167376996165587
0.7527906696120868 InChI=1S/C27H36O8/c1-8-14(3)12-19(29)34-24-21-16(5)25(31)35-22(15(4)17-10-11-18(28)27(17,24)7)23(21)33-20(30)13-26(6,32)9-2/h10-12,15,17,21-24,32H,5,8-9,13H2,1-4,6-7H3 1056.0;1156.0;1768.0;720.0;820.0;796.0 2 154.0731:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)[O];155.0766:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)[O];200.109:[C]([C])C([C])([C]C(=O)O[C][C]([C][C])[O])[O];245.128:[C]1=[C][C]2[C]([C])[C]3[C][C](C(=[C])C(=O)O3)[C]C2([C])C1=O;246.1314:[C]1=[C][C]2[C]([C])[C]3[C][C](C(=[C])C(=O)O3)[C]C2([C])C1=O;247.1358:[C]([C])C([C])=[C]C(=O)O[C]C1([C])[C]([C]=[C]C1=O)[C][C] 488.241018112 CNP0085277 C27H36O8 154.0731:[C8H9O3]+H+;155.0766:[C8H9O3+H]+H+;200.109:[C10H17O4-H]+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H20O3-H]+ UHFFFAOYSA KCTDVWOWCJTSDH 83.56974995008663 154.0731_158.7;155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0085277 0.47463064115685194
0.7527709071928913 InChI=1S/C24H40O8S/c1-2-3-11-15-21(32-33(29,30)31)16-13-10-8-6-4-5-7-9-12-14-19-17-20(25)18-22(26)23(19)24(27)28/h17-18,21,25-26H,2-16H2,1H3,(H,27,28)(H,29,30,31) 1291.0;1572.0;896.0;896.0;796.0;696.0 2 154.0731:c1([C])[c]c([c]c(c1[C][O])[O])[O];155.0766:[C]([C])[C][C][c]c([c][O])C(=O)[O];217.1331:[C]([C][C][C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O];245.128:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O;246.1314:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O;247.1358:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O 488.2443892399999 CNP0071455 C24H40O8S 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H10O3]+H+;217.1331:[C14H19O2-2H]+;245.128:[C12H23O3S-2H]+;246.1314:[C12H23O3S-H]+;247.1358:[C12H23O3S]+ UHFFFAOYSA KFMWPCQMXUAMMV 83.56755605941125 154.0731_158.7;155.0766_11.8;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0071455 0.488862581176856
0.723857603226855 InChI=1S/C28H32N4O4/c1-16(2)23(27(34)29-13-8-14-36-3)31-26(33)22-15-20-17-9-6-7-12-21(17)30-24(20)25-18-10-4-5-11-19(18)28(35)32(22)25/h4-7,9-12,16,22-23,25,30H,8,13-15H2,1-3H3,(H,29,34)(H,31,33) 961.0;1596.0;708.0;896.0;796.0;796.0;696.0;1144.0;1244.0;1101.0;958.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C][C]O[C])N=[C];154.0731:[C]([C])([C])[C](C(=N[C])[O])N=[C][O];155.0766:[C]([C])([C])[C](C(=N[C])[O])N=[C][O];172.1114:[C]([C])N=C([C]([C]([C])[C])N=[C][O])[O];200.109:[C]([C][C]O[C])N=C([C]([C][C])N=[C][O])[O];245.128:[c]1[c][c]c2c([c]1)C(N([C]C(=N[C][C]([C])[C])[O])[C]2)=O;246.1314:[c]1[c][c]c2c([c]1)C(N([C]C(=N[C][C]([C])[C])[O])[C]2)=O;247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c([C][C]C(=N[C]([C]([C])[C])C(=[N])[O])[O])[c]nc2[c]1 488.242355504 CNP0145671 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;245.128:[C14H15N2O2+H]+H+;246.1314:[C14H15N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C16H18N3O2]+ UHFFFAOYSA PXLJTLOHNSVETI 80.35779578977665 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0145671 0.49181689997384076
0.7208207057661816 InChI=1S/C27H36O8/c1-13-6-7-19(30)26(4)16(13)9-20-27(5)18(10-22(32)34-20)25(3,11-17(23(26)27)33-14(2)29)24-15(12-28)8-21(31)35-24/h6,15-18,20,23-24,28H,7-12H2,1-5H3 1392.0;796.0;1256.0;1404.0;1244.0;1044.0;1044.0;1144.0;1404.0 2 154.0731:C([C])(=O)O[C][C][C]([C])C([C])=O;155.0766:[C]1([C]C(=O)O[C]1[C]([C])[C])[C][O];172.1114:[C]1([C]C(=O)O[C]1[C]([C])[C][C])[C][O];189.1395:C([C])(=[C])[C]1[C][C][C]([C])[C]C1([C])C([C])=O;200.109:C([C])(=O)O[C][C][C]([C])[C]1[C][C]C(=O)O1;245.128:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;246.1314:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;247.1358:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;284.1383:C([C])(=O)O[C][C]C([C])([C][C][C]=O)[C]1[C]([C]C(=O)O1)[C][O] 488.241018112 CNP0129175 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H12O3-H]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H17O]+;200.109:[C10H13O4+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C14H19O6]+H+ UHFFFAOYSA HQYZWIPVNUKUDQ 80.02065988778239 154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0129175 0.46613669609091074
0.6698269002541598 InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4,22(31)16-9-12-34-15-16)27(32)14-21(30)35-26(17,27)5/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3 1144.0;796.0;1244.0;1244.0;1044.0;1156.0;1492.0;1392.0;1392.0 2 154.0731:[C][C][C]C1([C])[C]([C]C(=O)O1)[O];155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C])[C]([C])C1([C]C(=O)O[C]1[C])[O];189.1395:[C]1=[C]C(C([C])([C])[C]([C])C1([C])[C][C][C])=O;200.109:[C]([C])C([C])([C][O])C1([C]C(=O)O[C]1[C])[O];217.1331:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C][C][C])=O;245.128:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O];246.1314:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O];247.1358:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O] 488.2410181119999 CNP0182171 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H19O-2H]+;200.109:[C10H15O4]+H+;217.1331:[C14H18O2-H]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA AXPQVXURTHIQGM 74.35967105294603 154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 9 15 442 442_CNP0182171 0.4603239570289375
0.6656420706213322 InChI=1S/C27H36O8/c1-31-11-5-7-22-25(20-15-34-21-9-8-17(32-2)13-18(21)26(20)29)27(30)19-14-23(33-3)16(6-4-10-28)12-24(19)35-22/h8-9,12-14,20,22,25-30H,4-7,10-11,15H2,1-3H3 808.0;1672.0;1404.0;2132.0;1068.0;1068.0;1156.0 2 154.0731:[c]1[c]c([c]c(c1[O])[C][O])O[C];155.0766:[c]([c]c1[c]O[C][C][C]1[O])O[C];172.1114:[C]([C][C]O[C])[C][C]([C][C][O])[C][O];200.109:[C]([C][C][O])[c]c([c]c([c][O])[C][O])O[C];245.128:[C]([C][C])[C][C][C]1[C]Oc2[c][c]c([c]c2[C]1[O])O[C];246.1314:[C]([C][C])[C][C][C]1[C]Oc2[c][c]c([c]c2[C]1[O])O[C];247.1358:[C]([C][C])c1[c]c([c][c]c1O[C])O[C][C][C][C]O[C] 488.2410181119999 CNP0417672 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H16O3]+;200.109:[C10H13O4+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H20O3-H]+ UHFFFAOYSA DDVUMQRREVTSTA 73.89509945274364 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0417672 0.4626856555699827
0.66260762513798 InChI=1S/C25H36N4O4S/c1-28-23(14-22(27-28)17-6-4-5-7-17)21-16-29-11-10-18(21)12-19(29)15-26-34(30,31)25-13-20(32-2)8-9-24(25)33-3/h8-9,13-14,17-19,21,26H,4-7,10-12,15-16H2,1-3H3 1917.0;1370.0;853.0;1349.0;1244.0;796.0;1393.0;1493.0;720.0 2 70.0656:[C]([C])[C][c][n];120.0807:[C]1[C][C][C]([C]1)c([c][c])[n];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;189.1395:[C]([C])[C]([C][C])c1[c]c([C]([C])[C])n([C])n1;200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c([C])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][N])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2[c]n[C];246.1314:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2[c]n[C];284.1383:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2c3[c][c]nn3[C] 488.2457266319999 CNP0011327 C25H36N4O4S 70.0656:[C4H5N+2H]+H+;120.0807:[C8H10N]+;121.0839:[C8H13N-2H]+;189.1395:[C12H17N2]+;200.109:[C12H16N3-2H]+;217.1331:[C12H18N4-H]+;245.128:[C10H17N3O2S+H]+H+;246.1314:[C10H17N3O2S+2H]+H+;284.1383:[C12H18N4O2S+H]+H+ UHFFFAOYSA BETYIBNCSUCBCM 73.55823575275704 70.0656_55.8;120.0807_161.6;121.0839_13.2;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 9 15 442 442_CNP0011327 0.4543748879538114
0.6515804926601694 InChI=1S/C27H36O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,13,15-18,21,23,30,32H,6,8,10-12H2,1-5H3 1392.0;1392.0;1392.0;1392.0;1056.0;1156.0;1256.0 2 154.0731:[C]([C]C(=O)O[C])C([C])([C])[C]=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])[C]([C])[O];200.109:[C]([C]C(=O)O[C])C([C])([C])[C]([C][C]=O)[O];245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C] 488.241018112 CNP0259339 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H15O3]+H+;200.109:[C10H15O4]+H+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+ UHFFFAOYSA LXOJRHHVPBQALM 72.33407777493304 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0259339 0.4524972882021891
0.6493964869859802 InChI=1S/C27H36O8/c1-14-16-7-9-25(4)22(15-8-10-33-23(15)31)34-21(30)13-27(14,25)35-19-12-18(28)24(2,3)17(26(16,19)5)11-20(29)32-6/h8,16-17,19,22-23,31H,1,7,9-13H2,2-6H3 1144.0;796.0;796.0;1404.0;1168.0;1144.0;1044.0 2 154.0731:[C]([C]C(=O)O[C])[C]([C])C([C])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])C([C])=O;200.109:[C]([C]C(=O)O[C])C([C])([C])C([C][C][O])=O;245.128:[C]1[C][C]C(=[C])[C]2[C]C(=O)O[C](C3=[C][C]O[C]3)C12[C];246.1314:[C]1[C][C]2C(=[C])C3([C]C(=O)O[C]C13[C])O[C]([C])[C]2[C];247.1358:[C]1[C][C]2C(=[C])C3([C]C(=O)O[C]C13[C])O[C]([C])[C]2[C] 488.2410181119999 CNP0127061 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;245.128:[C15H15O3+H]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+ UHFFFAOYSA XMAZMYGVVZXATK 72.0916241746837 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0127061 0.4484227423568572
0.6412235310890991 InChI=1S/C27H36O8/c1-12(2)9-17(28)19-23(32)16(21(30)14(5)24(19)35-8)11-27(7)25(33)15(6)22(31)20(26(27)34)18(29)10-13(3)4/h12-13,30,32-34H,9-11H2,1-8H3 696.0;696.0;1056.0;1156.0;1256.0 2 154.0731:[C]([C])([C])[C]C(C([C]=O)=[C][O])=O;155.0766:[C]([C])([C])[C]C(C([C]=O)=[C][O])=O;245.128:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O;246.1314:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O;247.1358:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O 488.2410181119999 CNP0109125 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+ UHFFFAOYSA HYRIQTUFZKVVIE 71.18431765744512 154.0731_158.7;155.0766_11.8;245.128_999.0;246.1314_161.6;247.1358_20.9 5 15 442 442_CNP0109125 0.45946023107517675
0.6411768367824553 InChI=1S/C27H36O8/c1-8-24(30)35-23-10-9-14(2)11-21-19(16(4)26(31)34-21)13-20-15(3)12-22(32-17(5)28)25(27(20,23)7)33-18(6)29/h11-12,20-23,25H,8-10,13H2,1-7H3 1504.0;1392.0;1656.0;1256.0;1156.0;1056.0;1244.0 2 91.0541:[C]([C])=[C][C][C]=[C][C];200.109:[C]([C])C(=O)O[C]([C])[C]([C])[C]OC([C])=O;217.1331:C([C])([C])=[C][C]([C][C][C]C([C])=[C])OC([C][C])=O;245.128:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;246.1314:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;247.1358:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;284.1383:C1([C])=[C][C]([C](C([C])([C]1)[C]O[C]=O)OC([C])=O)OC([C])=O 488.241018112 CNP0180501 C27H36O8 91.0541:[C7H8-H]+;200.109:[C10H15O4]+H+;217.1331:[C14H17O2]+;245.128:[C15H19O3-2H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+;284.1383:[C14H17O6+2H]+H+ UHFFFAOYSA BHWDNTPSMMOPFL 71.17913397001668 91.0541_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0180501 0.446095625228306
0.6374262679547797 InChI=1S/C27H36O8/c1-23(2)17(11-20(29)32-6)25(4)16-7-9-24(3)22(15-8-10-33-14-15)34-21(30)13-27(24,26(16,5)31)35-19(25)12-18(23)28/h8,10,14,16-17,19,22,31H,7,9,11-13H2,1-6H3 1144.0;796.0;796.0;1404.0;1168.0;1268.0;1451.0 2 154.0731:[C]([C]C(=O)O[C])[C]([C])C([C])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])C([C])=O;200.109:[C]([C]C(=O)O[C])C([C])([C])C([C][C][O])=O;245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C]C([C])([C]2[C][C]O[C](c3[c][c]o[c]3)C12[C])[O] 488.241018112 CNP0103194 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;245.128:[C15H15O3+H]+H+;246.1314:[C15H15O3+2H]+H+;247.1358:[C15H18O3]+H+ UHFFFAOYSA AJGPLSFXCODLPT 70.76277107957205 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0103194 0.44904403913661234
0.6336916344595327 InChI=1S/C27H36O8/c1-23(2,30)17-10-21(29)35-26(5)22-16(33-18(25(17,22)4)11-20(28)31-6)12-24(3)15(14-7-8-32-13-14)9-19-27(24,26)34-19/h7-8,13,15-19,22,30H,9-12H2,1-6H3 1756.0;1492.0;1492.0;1492.0;1404.0;1680.0;1680.0;1780.0;1156.0 2 154.0731:[C]1([C]C(=O)O[C])[C]([C])[C][C]O1;155.0766:[C]([C])O[C]([C]C(=O)O[C])[C][C];172.1114:[C]([C]C(=O)O[C]([C])[C])C([C])([C])[O];200.109:[C]([C]C(=O)O[C]([C])[C]1[C]O1)C([C])([C])[O];217.1331:[c]1[c]c([c]o1)[C]2[C][C]3C(C2([C])[C])([C]([C])[C])O3;245.128:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;246.1314:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;247.1358:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;284.1383:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C][C]5[C]([C]([C])[C]O5)[C]4[C])O3 488.2410181119999 CNP0426140 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H14O4+H]+H+;217.1331:[C14H16O2]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C18H21O3-H]+ UHFFFAOYSA UFZHJXOBYWWVDW 70.34817722240611 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0426140 0.4495862047871235
0.6180314014698114 InChI=1S/C27H36O8/c1-14-7-8-22-25(4,5)24(34-16(3)31)21(33-15(2)30)11-26(22,6)27(14)10-18-20(32)9-17(12-28)19(13-29)23(18)35-27/h9,13-14,21-22,24,28,32H,7-8,10-12H2,1-6H3 1256.0;1256.0;1539.0;696.0;1920.0;1920.0;1920.0;1920.0;1056.0 2 154.0731:c1([c]c(c([C])c([c]1)[O])[O])[C][O];155.0766:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];172.1114:[C]([C])O[C][C]([C]([C])[C])OC([C])=O;200.109:C([C])(=O)O[C]([C])[C]([C]([C])[C])OC([C])=O;217.1331:[C]1[C][C]([C])C2([C][c]c([c][C]=O)O2)C([C])([C])[C]1;245.128:[C]1[C][C]([C])C2([C]c(c([c])[O])c([c][C]=O)O2)[C]([C])[C]1;246.1314:[C]1[C][C]([C])C2([C]c(c([c])[O])c([c][C]=O)O2)[C]([C])[C]1;247.1358:[C]1[C][C]([C])C2([C][c]c(c([C]=O)[c][C][O])O2)[C]([C])[C]1;284.1383:[C]1[C][C]([C])C2([C]c3c([c]c([C])c([C]=O)c3O2)[O])C([C])([C])[C]1 488.2410181119999 CNP0430286 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H13O3-2H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H16O4]+;217.1331:[C14H17O2]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H18O3]+H+;284.1383:[C18H20O3]+ UHFFFAOYSA JGIPDQRYFPEIGH 68.60968363057466 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0430286 0.44724510614727714
0.6029790288804344 InChI=1S/C27H36O8/c1-9-34-22(33)27(8)21(32)25(6)13(2)12-14-24(5)11-10-15(28)23(3,4)17(24)16(29)19(30)26(14,7)18(25)20(31)35-27/h14,17-19,30H,2,9-12H2,1,3-8H3 1392.0;1392.0;1156.0;1504.0;1404.0;1404.0 2 154.0731:[C]([C][C]=O)[C]([C])[C]C([C][O])=O;155.0766:C([C])(C([C])([C])[C]C([C][O])=O)=O;217.1331:[C]1[C]C(C([C])([C])[C]2C([C][C]([C])[C]C12[C])=O)=O;245.128:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O;246.1314:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O;247.1358:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O 488.241018112 CNP0228262 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H11O3]+;217.1331:[C14H18O2-H]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA OTOPJMIRVXJOPK 66.93867060633251 154.0731_158.7;155.0766_11.8;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0228262 0.4346372875973879
0.5914464955012538 InChI=1S/C27H36O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h10,12,17-20,23,29-31H,7-9,11H2,1-6H3 1784.0;1932.0;1404.0;1392.0;1492.0;1592.0;1592.0 2 154.0731:[C]1([C])[C][c]c(c([c])[O])C(=O)O1;155.0766:[C]([C])([C]([c][c][C])OC([C])=O)[O];172.1114:[C]([C][C]([C]([C])[O])[O])C([C])([C])[C][O];245.128:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];246.1314:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];247.1358:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];284.1383:c12[C][C]3[C]([C])[C]([C][C](C3([C])Oc2[c]c([c][c]1)[O])[O])[C]([C])[C] 488.241018112 CNP0081726 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H10O3]+H+;172.1114:[C9H16O3]+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+;284.1383:[C18H22O3-2H]+ UHFFFAOYSA GNZDUESCQVZNII 65.65840642441088 154.0731_158.7;155.0766_11.8;172.1114_12.0;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0081726 0.44131260523935256
0.5889113918943689 InChI=1S/C27H36O8/c1-2-3-15-4-8-18(9-5-15)34-25-27(33)21-14-17(29)7-10-19(21)20-11-6-16(12-13-28)22(30)23(35-25)26(20,32)24(27)31/h2,4-5,7-10,16-17,19-25,28-33H,1,3,6,11-14H2 708.0;1756.0;1656.0;1668.0;1404.0;1668.0;1668.0;1768.0;1056.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;154.0731:[C]1=[C][C]([C][C]([C]1)[C]([C][O])[O])[O];155.0766:[C]1=[C][C]([C][C]([C]1)[C]([C][O])[O])[O];172.1114:[C]1[C][C]([C][C][O])[C]([C][C]([C]1)[O])[O];200.109:[C]1[C][C]([C][C][O])[C]([C]([C]([C]1[C])[O])[O])[O];245.128:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];246.1314:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];247.1358:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];284.1383:[C]1=[C][C]([C][C]2[C]1[C]([C])C3([C]([C][O])O[C]C2([C]3[O])[O])[O])[O] 488.2410181119999 CNP0101667 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H15O3]+H+;200.109:[C10H16O4]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C14H19O6]+H+ UHFFFAOYSA KHMDVRVBDWSZEC 65.37697629638592 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0101667 0.44038766581184896
0.5561189760928681 InChI=1S/C27H36O8/c1-15(2)27(31)14-23(34-18(5)29)26(6)22(33-17(4)28)13-16(3)12-21(24(26)27)35-25(30)19-8-10-20(32-7)11-9-19/h8-11,13,15,21-24,31H,12,14H2,1-7H3 1144.0;1044.0;1656.0;1492.0;1656.0;1656.0;1756.0 2 154.0731:C([C])(=O)O[C]1[C][C]([C][C]1[C])[O];155.0766:C([C])(=O)O[C]1[C][C]([C][C]1[C])[O];172.1114:[C]([C])([C])C([C][C]OC([C])=O)([C])[O];200.109:C([C])(=O)O[C]C([C])([C]([C])OC([C])=O)[C];245.128:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C];246.1314:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C];247.1358:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C] 488.241018112 CNP0212476 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H15O3]+H+;200.109:[C10H14O4+H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+ UHFFFAOYSA WAKHBUXWLXNILQ 61.73658315734389 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0212476 0.4294826045798161
0.5490759278615056 InChI=1S/C27H36O8/c1-14(2)23-13-17-22(6,18(32-23)16-8-7-11-31-16)9-10-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)12-15(3)27(25,30)35-26/h7-8,11-12,14,17-20,28-30H,9-10,13H2,1-6H3 1504.0;1504.0;1504.0;1404.0;1404.0;1504.0 2 155.0766:C([C])(=[C][C]([C])[C])C([C][O])([O])[O];200.109:C1([C])=[C]C([C])([C])[C]([C]([C]1[O])[O])O[C][O];245.128:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;246.1314:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;247.1358:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;284.1383:C1([C])=[C]C([C])([C])[C]2C3([C](C([C])(C([C])([O])O2)OC13[O])[O])[O] 488.241018112 CNP0142533 C27H36O8 155.0766:[C8H12O3-H]+;200.109:[C10H14O4+H]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA RQPCTKKIUSBBLR 60.954711378985294 155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0142533 0.4256164340870388
0.5490759278615056 InChI=1S/C27H36O8/c1-14(2)23-12-17-22(6,18(32-23)16-7-10-31-13-16)8-9-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)11-15(3)27(25,30)35-26/h7,10-11,13-14,17-20,28-30H,8-9,12H2,1-6H3 1504.0;1504.0;1504.0;1404.0;1404.0;1504.0 2 155.0766:C([C])(=[C][C]([C])[C])C([C][O])([O])[O];200.109:C1([C])=[C]C([C])([C])[C]([C]([C]1[O])[O])O[C][O];245.128:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;246.1314:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;247.1358:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;284.1383:C1([C])=[C]C([C])([C])[C]2C3([C](C([C])(C([C])([O])O2)OC13[O])[O])[O] 488.241018112 CNP0191038 C27H36O8 155.0766:[C8H12O3-H]+;200.109:[C10H14O4+H]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA BKRVMMXWAKTRME 60.954711378985294 155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0191038 0.42413151860833936
0.5481062423430284 InChI=1S/C28H32N4O4/c1-16(2)36-14-8-13-29-26(33)17(3)30-27(34)23-15-21-18-9-6-7-12-22(18)31-24(21)25-19-10-4-5-11-20(19)28(35)32(23)25/h4-7,9-12,16-17,23,25,31H,8,13-15H2,1-3H3,(H,29,33)(H,30,34) 1596.0;753.0;908.0;808.0;961.0;696.0;1466.0;1101.0;958.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C])N=C([C][C])[O];154.0731:[C]([C][C])N=C([C]([C])N=[C][O])[O];155.0766:[C]([C][C])N=C([C]([C])N=[C][O])[O];172.1114:[C]([C][C]O[C][C])N=C([C]([C])[N])[O];200.109:[C]([C][C]O[C][C])N=C([C]([C])N=[C][O])[O];245.128:[c]1[c][c]c2c([C][C]C(=N[C]([C])[C][O])[O])[c]nc2[c]1;247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c3[C][C](C(=N[C]([C])C(=[N])[O])[O])[N][C]c3nc2[c]1 488.242355504 CNP0339344 C28H32N4O4 91.0541:[C7H4+2H]+H+;98.0602:[C5H9NO-H]+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H15N2O2]+H+;200.109:[C9H16N2O3]+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C15H15N4O2]+H+ UHFFFAOYSA CJPOILWVIULFMZ 60.8470634237428 91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0339344 0.4410855174425059
0.5448805960067569 InChI=1S/C27H36O8/c1-12(2)9-18(28)20-24(32)16(22(30)14(5)26(20)34-7)11-17-23(31)15(6)27(35-8)21(25(17)33)19(29)10-13(3)4/h12-13,30-33H,9-11H2,1-8H3 796.0;896.0;1584.0;1584.0;1684.0 2 154.0731:c1([C])c([c]c([c]c1O[C])[O])[O];155.0766:c1([C])c([c]c([c]c1O[C])[O])[O];245.128:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O;246.1314:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O;247.1358:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O 488.241018112 CNP0284859 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+ UHFFFAOYSA RYAJSQZCMQSFHI 60.4889738928397 154.0731_158.7;155.0766_11.8;245.128_999.0;246.1314_161.6;247.1358_20.9 5 15 442 442_CNP0284859 0.4316509825073763
0.5440079549560626 InChI=1S/C27H36O8/c1-13(2)16-6-7-25(4)8-9-26(5)21(20(16)25)17(30)10-15(11-28)19-23(26)35-24-27(19,32)22(31)18(12-33-24)34-14(3)29/h10-11,13,17-19,21,23-24,30,32H,6-9,12H2,1-5H3 1244.0;1408.0;1668.0;1868.0;1768.0;1668.0;1492.0 2 91.0541:[C]1[C][C]=[C]C1([C])[C];189.1395:[C]1[C][C]=C2[C]([C]([C])[O])[C]([C])[C][C]C12[C];217.1331:[C]1[C][C]([C])[C][C]2[C]([C]=C([C]=O)[C][C]C12[C])[O];245.128:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];246.1314:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];247.1358:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];284.1383:[C]([C])C([C])([C])[C]1[C]C2(C([C]([C]O[C]2O1)OC([C])=O)=O)[O] 488.2410181119999 CNP0136792 C27H36O8 91.0541:[C7H9-2H]+;189.1395:[C13H18O-H]+;217.1331:[C14H17O2]+;245.128:[C15H19O3-2H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA XEYRAYPCKBTMBS 60.39209916079729 91.0541_11.8;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0136792 0.4189491264570285
0.5429957106271479 InChI=1S/C27H36O8/c1-13(2)27(29)35-26-20-16(11-18(30-5)24(26)33-8)10-14(3)15(4)22(28)17-12-19(31-6)23(32-7)25(34-9)21(17)20/h11-15,22,28H,10H2,1-9H3 1256.0;1684.0;2120.0;1324.0;2648.0;1256.0;1156.0;1684.0 2 154.0731:[c]1[c]c(c(c([c]1)[O])O[C])O[C];155.0766:[C]([C])([C])C(=O)O[c]c([c])O[C];172.1114:[C]([C])[C]([c][c]c([c]O[C])O[C])[O];200.109:[C]([C])([C])C(=O)O[c]c(c([c])O[C])O[C];245.128:[C]1([C])[C]c([c]c([c]O[C])O[C])[c]-[c][c][C]([C]1[C])[O];246.1314:[C]([C])([C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];247.1358:[C]([C])([C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];284.1383:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C][C]1[C] 488.241018112 CNP0301579 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H14O4+H]+H+;245.128:[C15H19O3-2H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+;284.1383:[C18H21O3-H]+ UHFFFAOYSA XNJIOXMWQCHXAW 60.27972661306183 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 8 15 442 442_CNP0301579 0.43054746008072226
0.5178564042259706 InChI=1S/C28H32N4O4/c33-25-14-15-26(34)32(25)23-12-8-20(9-13-23)28(36)30-22-10-6-19(7-11-22)27(35)29-18-21-4-3-17-31-16-2-1-5-24(21)31/h6-13,21,24H,1-5,14-18H2,(H,29,35)(H,30,36) 1001.0;1044.0;2167.0;1058.0;1977.0;2077.0;1201.0 2 70.0656:[C]([C])[N][C][C];98.0602:[C]([C])[C][C][N][C]=O;189.1395:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c];217.1331:[C]1[C][C][N][C][C]1[C][N]C(c2[c][c][c][c][c]2)=O;245.128:[C]([C][C])[C][C][N]C(c1[c][c]c([c][c]1)N=C([c])[O])=O;246.1314:[C]([C][C])[C][C][N]C(c1[c][c]c([c][c]1)N=C([c])[O])=O;284.1383:[C]1[C][C][N][C]([C][C])[C]1[C][N]C(c2[c][c]c([c][c]2)N=[C][O])=O 488.24235550399993 CNP0147683 C28H32N4O4 70.0656:[C4H8N]+;98.0602:[C5H8NO]+;189.1395:[C12H19N2-2H]+;217.1331:[C13H15N2O+H]+H+;245.128:[C14H15N2O2+H]+H+;246.1314:[C14H15N2O2+2H]+H+;284.1383:[C16H20N3O2-2H]+ UHFFFAOYSA GVXSREFKHRCEHX 57.488930134476895 70.0656_55.8;98.0602_19.7;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 7 15 442 442_CNP0147683 0.4224843580043823
0.5092841040568267 InChI=1S/C28H32N4O4/c1-2-36-24-10-6-4-8-20(24)27-26-21(19-7-3-5-9-22(19)29-26)17-23-28(34)31(18-25(33)32(23)27)12-11-30-13-15-35-16-14-30/h3-10,23,27,29H,2,11-18H2,1H3 970.0;1113.0;1158.0;958.0;753.0;710.0;753.0;2035.0;1113.0;853.0 2 70.0656:[C][C][N][C][C];91.0541:[c]1[c][c]c([c][c]1)[C];98.0602:[C][C][N][C][C]O[C];154.0731:[C]([C])N1[C]C([N][C]([C])C1=O)=O;155.0766:[C]([C]N1[C][C]O[C][C]1)[N][C]=O;172.1114:[C]([C]N1[C][C]O[C][C]1)[N][C][C]=O;200.109:[C]([C]N1[C][C]O[C][C]1)N([C][C]=O)[C]=O;245.128:[C]([C])Oc1[c][c][c][c]c1[C]2c([c][C][C]([C]=O)[N]2)[n];247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0381129 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H5+H]+H+;98.0602:[C5H10NO-2H]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H14N2O3+H]+H+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA XOIUCEFFEGASPD 56.53729110579235 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 10 15 442 442_CNP0381129 0.42071233242126826
0.5042588451646837 InChI=1S/C28H32N4O4/c1-3-4-16-36-17-8-14-29-25(33)19-9-7-10-20(18-19)32-26(34)28(2)24-22(13-15-31(28)27(32)35)21-11-5-6-12-23(21)30-24/h5-7,9-12,18,30H,3-4,8,13-17H2,1-2H3,(H,29,33) 1349.0;2141.0;1161.0;2077.0;2120.0;1713.0;1201.0;1627.0;665.0;2649.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C][C]O[C][C])[N];120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])N1C(N([c])C([C]1[C])=O)=O;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;245.128:[c][c][c]c([c])N1C(C2([C])c([c][C][C]N2C1=O)[n])=O;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c]c([c]1)[N])[O] 488.242355504 CNP0382037 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H10NO-2H]+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H7N2O2+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;245.128:[C13H12N3O2+2H]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA DVOFYGNRCKOPMG 55.9794207096738 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;247.1358_20.9 11 15 442 442_CNP0382037 0.4169552472737845
0.4993897409449488 InChI=1S/C28H32N4O4/c1-28-26-25(21-5-3-4-6-23(21)29-26)22(19-7-9-20(35-2)10-8-19)17-32(28)24(33)18-31(27(28)34)12-11-30-13-15-36-16-14-30/h3-10,22,29H,11-18H2,1-2H3 970.0;1256.0;1158.0;958.0;753.0;710.0;753.0;2035.0;1877.0;896.0 2 70.0656:[C][C][N][C][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C][C][N][C][C]O[C];154.0731:[C]([C])N1[C]C([N][C]([C])C1=O)=O;155.0766:[C]([C]N1[C][C]O[C][C]1)[N][C]=O;172.1114:[C]([C]N1[C][C]O[C][C]1)[N][C][C]=O;200.109:[C]([C]N1[C][C]O[C][C]1)N([C][C]=O)[C]=O;245.128:[c]1[c]c([c][c]c1O[C])[C]2[C][N]C([C])(c([c]2)[n])[C]=O;247.1358:[c]1[c][c]c2c([c]1)nc3c2[C]([C][N][C]3[C])c([c][c])[c][c];284.1383:[c]1[c][c]c2c([c]1)nc3c2[C][C]N4C([C]N([C])C(C34[C])=O)=O 488.242355504 CNP0103992 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H10NO-2H]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H14N2O3+H]+H+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H15N2]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA OIDDFIHGBMTRCJ 55.4388855535542 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 10 15 442 442_CNP0103992 0.4170831647406038
0.4868533012282283 InChI=1S/C28H32N4O4/c1-3-4-17-36-18-7-15-29-25(33)19-10-12-20(13-11-19)32-26(34)28(2)24-22(14-16-31(28)27(32)35)21-8-5-6-9-23(21)30-24/h5-6,8-13,30H,3-4,7,14-18H2,1-2H3,(H,29,33) 1349.0;2141.0;1306.0;2077.0;2120.0;1713.0;1201.0;1627.0;1148.0;2649.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])N1C(N([c])C([C]1[C])=O)=O;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C][N][C]c1[c][c][c][c][c]1;245.128:[c]([c])c([c][c])N1C(C2([C])c([c][C][C]N2C1=O)[n])=O;247.1358:[C]([C])[C][C]O[C][C][C][N]C(c1[c][c]c([c][c]1)[N])=O 488.242355504 CNP0264700 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H7N2O2+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H20NO-H]+;245.128:[C13H12N3O2+2H]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA SCKBRQUUVRZTIL 54.04717445154156 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;247.1358_20.9 11 15 442 442_CNP0264700 0.41038471281640204
0.3560609812176763 InChI=1S/C27H36O8/c1-9-14(3)23(29)32-19-13-26(7,34-17(6)28)18-12-11-16(5)20(18)22-21(19)27(8,25(31)33-22)35-24(30)15(4)10-2/h9-11,18-22H,12-13H2,1-8H3 708.0;708.0;1256.0;1244.0;1268.0;1604.0;1256.0;1492.0 2 154.0731:[C]([C])=C([C])C(=O)O[C]([C])[C]=O;155.0766:[C]([C])=C([C])C(=O)O[C]([C])[C]=O;172.1114:[C]([C])=C([C])C(=O)O[C][C][C]([C])[O];200.109:C([C])(=[C])C(=O)O[C][C][C]([C])OC([C])=O;217.1331:[C]1[C]=C([C])[C]2[C]1C([C])([C][C][C][C]2)OC([C])=O;246.1314:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C]1C([C])=[C][C][C]1)[O];247.1358:[C]([C])=C([C])C(=O)O[C][C]C([C])([C]1[C][C]=C([C])[C]1)[O];284.1383:[C]([C])=C([C])C(=O)O[C]([C][C]([C])OC([C])=O)[C][C]O[C]=O 488.241018112 CNP0192772 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H19O2-2H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA MQLRFXKOLJMLHW 39.52749199545331 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9;284.1383_13.5 8 15 442 442_CNP0192772 0.37067296642520786
0.3322850072739414 InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4)22(16-9-12-34-15-16)35-21(30)14-27(25,32)26(17,5)31/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3 1144.0;796.0;1244.0;1044.0;1156.0;1256.0;1156.0 2 154.0731:[C]([C])C1([C])[C]OC([C][C]1[O])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;189.1395:[C]1=[C]C(C([C])([C])[C]([C])C1([C])[C][C][C])=O;200.109:[C]([C])C1([C])[C]OC([C]C1([C]([C])[O])[O])=O;217.1331:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C][C][C])=O;246.1314:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C]([C])[C]([C])[O])=O;247.1358:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C]([C])[C]([C])[O])=O 488.2410181119999 CNP0171137 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;189.1395:[C13H19O-2H]+;200.109:[C10H15O4]+H+;217.1331:[C14H18O2-H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+ UHFFFAOYSA LPQDGMKHPLSVAB 36.88804350398678 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0171137 0.3691916786268496
0.3105875156802841 InChI=1S/C21H36N4O9/c1-9(2)6-13(16(29)21(7-26)8-34-21)23-19(32)14(11(4)27)25-20(33)15(12(5)28)24-18(31)10(3)17(22)30/h9-15,26-28H,6-8H2,1-5H3,(H2,22,30)(H,23,32)(H,24,31)(H,25,33) 808.0;708.0;305.0;765.0;1161.0;696.0 2 154.0731:[C]([C])(C(=[N])[O])C(=N[C][C][C])[O];155.0766:[C]([C])(C(=[N])[O])C(=N[C][C][C])[O];172.1114:[C]([C])([C])[C][C]C(C1([C][O])[C]O1)=O;200.109:[C]([C])(C(=[N])[O])C(=N[C]([C][C])C(=[N])[O])[O];246.1314:[C]([C])([C](C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[N])[O];284.1383:[C]([C])([C])[C][C](C([C]1[C]O1)=O)N=C([C]([C]([C])[O])N=[C][O])[O] 488.2482287319999 CNP0178829 C21H36N4O9 154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C9H15O3]+H+;200.109:[C8H12N3O3+H]+H+;246.1314:[C10H15N2O5+2H]+H+;284.1383:[C13H19N2O5]+H+ UHFFFAOYSA SCVCWUHUBWSKHS 34.47933412404665 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;246.1314_161.6;284.1383_13.5 6 15 442 442_CNP0178829 0.39007873713710023
0.2986176680732975 InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3 1539.0;1056.0;1256.0;1539.0;1492.0;796.0;1056.0 2 91.0541:[C]1[C][C][C]=[C][C]1[C];189.1395:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C][C])=O;200.109:[C]1[C][C][C]([C])C1(C([C][O])=O)OC([C])=O;217.1331:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C]O[C][C])=O;246.1314:[C]1[C]C([C]=C([C])C1([C])[C]([C]([C])[C])[C]OC([C])=O)=O;247.1358:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C]([C])OC([C])=O)=O;284.1383:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C][O])=O)OC([C])=O 488.241018112 CNP0386410 C27H36O8 91.0541:[C7H8-H]+;189.1395:[C13H17O]+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H18O2-H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H20O3-H]+;284.1383:[C14H19O6]+H+ UHFFFAOYSA RDTYFNDRVBLKAX 33.15052226194961 91.0541_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0386410 0.35419086109211045
0.2795015887926762 InChI=1S/C27H36O8/c1-15(14-33-16(2)28)20-13-19-9-10-21-26(5,6)11-8-12-27(21,25(31)32-7)22(19)24(35-18(4)30)23(20)34-17(3)29/h13,15,21H,8-12,14H2,1-7H3 1584.0;1584.0;1584.0;1684.0;1672.0;1784.0;1684.0 2 154.0731:[C]([C])([C][O])c([c])[c]OC([C])=O;155.0766:[C]([C])([C][O])c([c])[c]OC([C])=O;189.1395:[C]1[C][c][c]C2([C][C][C]C([C])([C])[C]12)[C]=O;200.109:[C]1[C]c([c])[c]C2([C][C][C]C([C])([C])[C]12)[C]=O;217.1331:[C]1[C]c([c])[c]C2([C][C][C][C]([C])[C]12)C(=O)O[C];246.1314:[C]1[C][c]c([c][O])C2([C][C][C]C([C])([C])[C]12)C(=O)O[C];247.1358:[C]1[C][c]c([c][O])C2([C][C][C]C([C])([C])[C]12)C(=O)O[C] 488.241018112 CNP0151981 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;189.1395:[C13H16O]+H+;200.109:[C14H17O-H]+;217.1331:[C14H18O2-H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+ UHFFFAOYSA ZRBHPNFSZQKZEK 31.028383890693284 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0151981 0.3587963621054786
0.2589718870455712 InChI=1S/C27H36O8/c1-16(2)10-20(19-7-9-23(31)26(14-19)34-5)13-21(29)15-27(35-17(3)28)24(32)11-18-6-8-22(30)25(12-18)33-4/h6-9,12,14,16,20,24,27,30-32H,10-11,13,15H2,1-5H3 808.0;908.0;708.0;1672.0;708.0;1772.0;1672.0 2 154.0731:[c]1[c]c([C][C][O])[c]c(c1[O])[O];155.0766:[c]1[c]c([C][C][O])[c]c(c1[O])[O];189.1395:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C];200.109:C([C])(=O)O[C]([C])[C]([C][c][c][c]O[C])[O];217.1331:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C][C]=O;247.1358:[c][c]c([c])[C]([C][C]([C])[C])[C]C([C][C]OC([C])=O)=O;284.1383:C([C])(=O)O[C]([C]C([C])=O)[C]([C][c][c]c(c([c])[O])O[C])[O] 488.241018112 CNP0361922 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;189.1395:[C13H17O]+;200.109:[C10H14O4+H]+H+;217.1331:[C14H17O2]+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA VMXWDRVRFNKGCK 28.7493146742277 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0361922 0.3656311934531243
0.2466348261384732 InChI=1S/C27H36O8/c1-7-13(2)24(32)35-23-14(3)10-26-15(4)8-19-20(25(19,6)12-34-16(5)29)18(22(26)31)9-17(11-28)21(30)27(23,26)33/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1392.0;1392.0;1756.0;2020.0;1492.0;1492.0 2 154.0731:C([C])(=O)O[C][C]([C])[C][C][C]=O;155.0766:C([C])(=O)O[C][C]([C])[C][C][C]=O;200.109:[C]([C])=C([C])C(=O)O[C]([C][C])[C]([C][O])[O];246.1314:[C]([C])[C]([C])C([C]([C])[C]1[C]([C])C1([C])[C]OC([C])=O)=O;247.1358:[C]([C])=[C][C]([C]([C])[C][C]1[C]C1([C])[C]OC([C])=O)[C]=O;284.1383:C([C])(=O)O[C]C1([C])[C][C]1[C]([C]=C([C][O])[C]([C][O])[O])[C]=O 488.241018112 CNP0147594 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA WFARRMXSMIFKFV 27.37973726480465 154.0731_158.7;155.0766_11.8;200.109_15.6;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0147594 0.3412540116472512
0.24129539188877 InChI=1S/C27H36O8/c1-13-7-20(29)35-24(13)25(2)11-17(33-6)22-26(3)15(14(12-28)8-16(32-5)23(26)31)9-19-27(22,4)18(25)10-21(30)34-19/h7,10,14-17,19,22,24,28H,8-9,11-12H2,1-6H3 1144.0;1044.0;796.0;1656.0;1756.0;1656.0 2 154.0731:[C]1([C][C](C([C][C]1)=O)O[C])[C][O];155.0766:[C]1([C][C](C([C][C]1)=O)O[C])[C][O];172.1114:[C]1([C][C](C([C]([C])[C]1)=O)O[C])[C][O];200.109:[C]([C][C]O[C])([C][O])[C][C][C]OC([C])=O;246.1314:[C]([C])[C](C1([C])[C][C]([C][C]([C])C1=[C])O[C])OC([C])=O;247.1358:[C]([C])[C](C1([C])[C][C]([C][C]([C])C1=[C])O[C])OC([C])=O 488.241018112 CNP0143073 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+ UHFFFAOYSA JBPPOEXCSLIUGX 26.78698923652135 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0143073 0.33960005605730337
0.2277231688888333 InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3 1439.0;1156.0;1056.0;1244.0;1256.0;1244.0;1392.0;696.0 2 91.0541:[C]1=[C][C][C]=[C][C]1[C];154.0731:[C]([C])C(=O)O[C]C([C][C][C])=O;155.0766:[C]([C])C(=O)O[C]C([C][C][C])=O;172.1114:[C]([C])OC(=O)O[C]1[C][C][C][C]1[C];189.1395:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]([C]1)[C][C])=O;200.109:[C]([C])OC(=O)OC1([C][C][C][C]1[C])[C]=O;217.1331:[C]1=[C]C([C]=C([C])C1([C])[C]([C]([C])[C][C])[C][O])=O;284.1383:[C]([C])C(=O)O[C]C(C1([C][C][C][C]1[C])OC(=O)O[C][C])=O 488.241018112 CNP0289912 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H14O+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H17O2]+;284.1383:[C14H20O6]+ UHFFFAOYSA FNPXMHRZILFCKX 25.280292450606098 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;284.1383_13.5 8 15 442 442_CNP0289912 0.335903582902509
0.2096692023228198 InChI=1S/C28H32N4O4/c1-3-4-17-36-18-9-15-29-25(33)21-11-6-8-13-23(21)32-26(34)28(2)24-20(14-16-31(28)27(32)35)19-10-5-7-12-22(19)30-24/h5-8,10-13,30H,3-4,9,14-18H2,1-2H3,(H,29,33) 1349.0;2141.0;1161.0;2077.0;1713.0;1201.0;1627.0;665.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C][C]O[C][C])[N];120.0807:[c]([c])c1[c]c([C][C])[c]n1;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c][c]c1[N])[O] 488.242355504 CNP0381236 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H10NO-2H]+;120.0807:[C8H7N+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA PMZGZYUIGCTLSO 23.276062679391693 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;247.1358_20.9 9 15 442 442_CNP0381236 0.33915128367866376
0.206875309782014 InChI=1S/C28H32N4O4/c1-35-24-10-5-3-8-20(24)27-26-21(19-7-2-4-9-22(19)29-26)17-23-28(34)31(18-25(33)32(23)27)12-6-11-30-13-15-36-16-14-30/h2-5,7-10,23,27,29H,6,11-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c][c]c([c][c]1)[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c][c]c(c([c]1)O[C])[C]c2c([C])[c][c]n2;247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0127474 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA FYZNTOAVNPXFCM 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0127474 0.3419451215203832
0.206875309782014 InChI=1S/C28H32N4O4/c1-35-20-7-4-6-19(16-20)27-26-22(21-8-2-3-9-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)11-5-10-30-12-14-36-15-13-30/h2-4,6-9,16,24,27,29H,5,10-15,17-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c][c][c][c]c1[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c][c]c([c]c1[C]c2c([C])[c][c]n2)O[C];247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0143491 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA UVPVHIDAUUAGPM 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0143491 0.3421536193488659
0.206875309782014 InChI=1S/C28H32N4O4/c1-35-20-9-7-19(8-10-20)27-26-22(21-5-2-3-6-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-4-11-30-13-15-36-16-14-30/h2-3,5-10,24,27,29H,4,11-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c]c([c][c]c1O[C])[C]c2c([C])[c][c]n2;247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0381889 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA JPTZDHXRMSBSBJ 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0381889 0.342263788755574
0.2065226858131413 InChI=1S/C28H32N4O4/c1-3-4-15-36-16-9-14-29-26(33)20-11-6-8-13-23(20)32-27(34)24-17-21-19-10-5-7-12-22(19)30-25(21)18(2)31(24)28(32)35/h5-8,10-13,18,24,30H,3-4,9,14-17H2,1-2H3,(H,29,33) 1349.0;2184.0;1161.0;1977.0;2077.0;1201.0;1627.0;665.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]([c][c][c][c][C])[c];98.0602:[C]([C][C]O[C][C])[N];120.0807:[C]([C])c1c([C])c([c])[c]n1;121.0839:[C]([C])c1c([C])c([c])[c]n1;172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C][C]=O)c([C][C])nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c][c]c1[N])[O] 488.242355504 CNP0156651 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H6]+H+;98.0602:[C5H10NO-2H]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA NTXXQZVRLLOOJM 22.92675760888232 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;172.1114_12.0;200.109_15.6;217.1331_61.7;247.1358_20.9 9 15 442 442_CNP0156651 0.3408206180146953
0.202744577585561 InChI=1S/C28H32N4O4/c1-16(2)14-22(26(33)29-12-13-36-3)31-27(34)23-15-20-17-8-6-7-11-21(17)30-24(20)25-18-9-4-5-10-19(18)28(35)32(23)25/h4-11,16,22-23,25,30H,12-15H2,1-3H3,(H,29,33)(H,31,34) 1596.0;853.0;753.0;796.0;696.0;1101.0;1266.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];154.0731:[C]([C])([C])[C][C](C(=[N])[O])N=[C][O];155.0766:[C]([C])([C])[C][C](C(=[N])[O])N=[C][O];172.1114:[C]([C])([C])[C][C](C(=N[C])[O])N=[C][O];200.109:[C]([C]N=C([C]([C][C][C])N=[C][O])[O])O[C];247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c([C][C]C(=N[C]([C][C]([C])[C])[C][O])[O])[c]nc2[c]1 488.242355504 CNP0389870 C28H32N4O4 91.0541:[C7H4+2H]+H+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;247.1358:[C17H13N2+H]+H+;284.1383:[C17H20N2O2]+ UHFFFAOYSA JJECKJHHZMPJDQ 22.507337479743423 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0389870 0.35895190048477466
0.202744577585561 InChI=1S/C28H32N4O4/c1-4-16(2)23(27(34)29-13-14-36-3)31-26(33)22-15-20-17-9-7-8-12-21(17)30-24(20)25-18-10-5-6-11-19(18)28(35)32(22)25/h5-12,16,22-23,25,30H,4,13-15H2,1-3H3,(H,29,34)(H,31,33) 1596.0;853.0;753.0;796.0;696.0;1101.0;1266.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];154.0731:[C]([C])[C]([C])[C](C(=[N])[O])N=[C][O];155.0766:[C]([C])[C]([C])[C](C(=[N])[O])N=[C][O];172.1114:[C]([C])[C]([C])[C](C(=N[C])[O])N=[C][O];200.109:[C]([C]N=C([C]([C]([C])[C])N=[C][O])[O])O[C];247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[C]([C])[C]([C])[C]([C][O])N=C([C][C]c1c2[c][c][c][c]c2n[c]1)[O] 488.242355504 CNP0390143 C28H32N4O4 91.0541:[C7H4+2H]+H+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;247.1358:[C17H13N2+H]+H+;284.1383:[C17H20N2O2]+ UHFFFAOYSA YFBJUDWSYFDFDE 22.507337479743423 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0390143 0.35895190048477466
0.2023461698907411 InChI=1S/C25H36N4O4S/c1-14(22(31)26-10-12-33-5)16-8-9-25(3)13-18-20(15(2)19(25)21(16)30)27-24(34-18)28-23(32)17-7-6-11-29(17)4/h6-7,11,14-16,19,21,30H,8-10,12-13H2,1-5H3,(H,26,31)(H,27,28,32) 1325.0;708.0;1882.0;1882.0;1982.0;2082.0;796.0;1734.0;1942.0 2 70.0656:[c][c][c]n[C];98.0602:[C][C]N=C([C][C])[O];120.0807:[C]1([C])[C][C]([C])[C][c]c1[n];121.0839:[C]1([C])[C][C]([C])[C][c]c1[n];154.0731:[C]1([C])[C]C([C])([C])[C]c([c]1)s;155.0766:[C]1([C])[C]C([C])([C])[C]c([c]1)s;189.1395:[C]([C]N=C([C]([C])[C]([C])[C][O])[O])O[C];217.1331:[C]1[C][C]([C][C])[C]([C]2[C]([C])c([c][C]C12[C])[n])[O];284.1383:[c]1[c][c]n([C])c1C([N][c]nc2[C]([C])[C]([C][O])[C]([C])[C][c]2)=O 488.245726632 CNP0040927 C25H36N4O4S 70.0656:[C4H6N+H]+H+;98.0602:[C5H8NO]+;120.0807:[C8H10N]+;121.0839:[C8H10N]+H+;154.0731:[C9H12S+H]+H+;155.0766:[C9H12S+2H]+H+;189.1395:[C9H17NO3+H]+H+;217.1331:[C14H21NO-2H]+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA BEWLWQLOCVYNSU 22.463108940817133 70.0656_55.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;189.1395_16.2;217.1331_61.7;284.1383_13.5 9 15 442 442_CNP0040927 0.34075212567379654
0.1883682380695073 InChI=1S/C27H36O8/c1-9-13(3)24(29)33-18-11-15(5)20-22(18)27(8,35-25(30)14(4)10-2)12-19(32-17(7)28)21-16(6)26(31)34-23(20)21/h9-11,16,18-23H,12H2,1-8H3 1416.0;1416.0;1256.0;1244.0;1256.0;1244.0 2 154.0731:[C]([C])([C]([C]OC([C])=O)[C])[C]=O;155.0766:[C]([C])([C]([C]OC([C])=O)[C])[C]=O;172.1114:[C]([C])=C([C])C(=O)O[C]([C])[C][C][O];200.109:C([C])(=[C])C(=O)O[C]([C])[C][C]OC([C])=O;217.1331:[C]([C])=C([C])C(=O)OC([C])([C])[C]1[C][C]=C([C])[C]1;284.1383:[C]1([C])[C]2[C]([C]C([C])([C][C][C]2OC1=O)O[C]=O)OC([C])=O 488.241018112 CNP0186474 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H19O2-2H]+;284.1383:[C14H17O6+2H]+H+ UHFFFAOYSA CIGVAAVYJJZUMZ 20.91137309408858 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;284.1383_13.5 6 15 442 442_CNP0186474 0.32703338270407517
0.1818531507741576 InChI=1S/C27H36O8/c1-13-7-16(33-6)22(31)26(4)14(13)8-18-27(5)17(9-19(29)35-18)25(3,10-15(28)21(26)27)23(32)24(2)11-20(30)34-12-24/h7,13-15,17-18,21,28H,8-12H2,1-6H3 696.0;696.0;796.0;1244.0;1492.0 2 154.0731:C1([C]C([C])([C]O1)C([C][C])=O)=O;155.0766:C1([C]C([C])([C]O1)C([C][C])=O)=O;200.109:[C]([C][C]([C])C(C1([C])[C]C(=O)O[C]1)=O)[O];247.1358:[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C][C]([C]3[C]1[C])[O];284.1383:[C]([C]C([C])([C][C]C(=O)O[C])C(C1([C])[C]C(=O)O[C]1)=O)[O] 488.241018112 CNP0275662 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA WUVUURQZYVDCHV 20.18811198292746 154.0731_158.7;155.0766_11.8;200.109_15.6;247.1358_20.9;284.1383_13.5 5 15 442 442_CNP0275662 0.32335933790834054
0.1495732415278457 InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) 1058.0;786.0;405.0;796.0;961.0;973.0;960.0 2 70.0656:[C]=[C][C]([C])[N];91.0541:C(#[C])[C][C][C][C]=[C];98.0602:[C]1=[C][C]([C])[N]C1=O;172.1114:[C](=[C])[C]([C])[C][C]C([C][C])=[C]Cl;200.109:[C]([C]=[C][C]([C])[C][C][C]=[C]Cl)[C][C][O];247.1358:C(#[C])[C][C][C]C([C][C][C]([C])[C]=[C][C][C][C])=[C]Cl;284.1383:[C]([C]=[C][C]([C])[C][C][C]=[C]Cl)[C]C(=N[C][C][C]O[C])[O] 488.244185344 CNP0351896 C27H37ClN2O4 70.0656:[C4H6N+H]+H+;91.0541:[C7H8-H]+;98.0602:[C5H6NO+H]+H+;172.1114:[C10H15Cl+H]+H+;200.109:[C11H16ClO]+H+;247.1358:[C16H20Cl]+;284.1383:[C15H23ClNO2]+ UHFFFAOYSA KZVHAGNFWJIOMX 16.604613869812077 70.0656_55.8;91.0541_11.8;98.0602_19.7;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0351896 0.33075582689461
0.1473808233009328 InChI=1S/C27H36O8/c1-7-13(2)24(32)35-23-14(3)10-26-15(4)8-19-20(25(19,6)12-28)18(22(26)31)9-17(11-34-16(5)29)21(30)27(23,26)33/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1392.0;1392.0;1756.0;1492.0;1492.0 2 154.0731:C([C])(=O)O[C]C(=[C][C][C])[C][O];155.0766:C([C])(=O)O[C]C(=[C][C][C])[C][O];200.109:[C]([C])=C([C])C(=O)O[C]([C][C])[C]([C][O])[O];247.1358:[C]([C])=C([C])C(=O)O[C]1C([C])=[C][C]([C]([C])[C][C])[C]1[O];284.1383:C([C])(=O)O[C]C(=[C][C]([C]1[C]C1([C])[C][O])[C]=O)[C]([C][O])[O] 488.241018112 CNP0187381 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA YGTBILOZAUNTQT 16.36122636461952 154.0731_158.7;155.0766_11.8;200.109_15.6;247.1358_20.9;284.1383_13.5 5 15 442 442_CNP0187381 0.31526202597380953
0.1038639930544341 InChI=1S/C27H36O8/c1-7-13(2)24(32)34-11-17-9-18-20-19(25(20,6)12-28)8-15(4)26(22(18)31)10-14(3)23(35-16(5)29)27(26,33)21(17)30/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1044.0;960.0;1492.0 2 154.0731:C([C])(=[C])C(=O)O[C]C(=[C])[C][O];155.0766:[C]([C])=C([C])C(=O)O[C][C][C][O];284.1383:[C]([C])=C([C])C(=O)O[C]C(=[C][C])[C]([C]([C]OC([C])=O)[O])[O] 488.241018112 CNP0325039 C27H36O8 154.0731:[C8H9O3]+H+;155.0766:[C8H11O3]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA MCQHQSRIHKJNHW 11.530280964892064 154.0731_158.7;155.0766_11.8;284.1383_13.5 3 15 442 442_CNP0325039 0.30389029475191887
0.1036029965494021 InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3 1156.0;1056.0;1256.0 2 154.0731:C([C])(=O)O[C]C1([C]C1([C])[C])[O];155.0766:C([C])(=O)O[C]C1([C]C1([C])[C])[O];247.1358:[C]([C])=C([C])C(=O)OC12[C]([C][C]([C]([C])[C]1)[O])C2([C])[C] 488.241018112 CNP0236655 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;247.1358:[C15H21O3-2H]+ UHFFFAOYSA XKHUBMMYSWHMHN 11.50130689076518 154.0731_158.7;155.0766_11.8;247.1358_20.9 3 15 442 442_CNP0236655 0.30425039153049044
0.1036029965494021 InChI=1S/C27H36O8/c1-8-13(2)23(31)34-22-15(4)26(33)18(20-24(6,7)27(20,22)35-16(5)29)10-17(12-28)11-25(32)19(26)9-14(3)21(25)30/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3 1156.0;1056.0;1256.0 2 154.0731:C([C])(=O)OC1([C]C1([C])[C])[C][O];155.0766:C([C])(=O)OC1([C]C1([C])[C])[C][O];247.1358:[C]([C])=C([C])C(=O)O[C]1[C]([C])[C]([C][C]2C([C])([C])[C]21)[O] 488.241018112 CNP0348593 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;247.1358:[C15H21O3-2H]+ UHFFFAOYSA PCASZNXKLGTEGB 11.50130689076518 154.0731_158.7;155.0766_11.8;247.1358_20.9 3 15 442 442_CNP0348593 0.30404110551784747
0.081945041993952 InChI=1S/C27H36O8/c1-8-22(30)35-21-11-9-14(2)13-19-23(16(4)26(31)34-19)25(33-18(6)29)24-15(3)10-12-20(27(21,24)7)32-17(5)28/h10,13,19-21,24-25H,8-9,11-12H2,1-7H3 1504.0;1504.0;1616.0;1392.0 2 91.0541:[C]([C])=[C][C][C]=[C][C];154.0731:C([C])(=[C][C]([C])OC([C])=O)[C]=O;155.0766:C([C])(=C([C])[C]OC([C])=O)[C]=O;200.109:[C]([C])C(=O)O[C]([C])[C]([C])[C]OC([C])=O 488.241018112 CNP0240365 C27H36O8 91.0541:[C7H8-H]+;154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;200.109:[C10H15O4]+H+ UHFFFAOYSA NVEVLIQBRMJMIO 9.096986646517228 91.0541_11.8;154.0731_158.7;155.0766_11.8;200.109_15.6 4 15 442 442_CNP0240365 0.2992307808554638
0.0536915510982819 InChI=1S/C27H36O8/c1-8-32-26(7)24(5)16(22(2,3)35-26)11-17(29)25(6)18(24)15(28)12-23(4)19(14-9-10-31-13-14)33-21(30)20-27(23,25)34-20/h9-10,13,15-16,18-20,28H,8,11-12H2,1-7H3 2120.0;1404.0 2 154.0731:[C]1([c])C([C])([C])[C]2[C](C(=O)O1)O2;172.1114:[C]([C])OC([C])([C]([C])[C][C]([C])[O])[O] 488.241018112 CNP0240648 C27H36O8 154.0731:[C8H7O3+2H]+H+;172.1114:[C9H16O3]+ UHFFFAOYSA OERXTQGJPXKXCK 5.960474379986499 154.0731_158.7;172.1114_12.0 2 15 442 442_CNP0240648 0.2944221334772195
0.017029364652426 InChI=1S/C27H37ClN2O4/c1-33-14-13-29(16-18-7-6-12-30-11-5-4-10-24(18)30)17-22-25(31)23(28)15-21-19-8-2-3-9-20(19)27(32)34-26(21)22/h15,18,24,31H,2-14,16-17H2,1H3 1306.0;1551.0;1201.0 2 70.0656:[C]([C][C])[C][N];91.0541:[C]1[C][C][c]c([C]1)[c];98.0602:[C]([C][N][C][C])O[C] 488.2441853440001 CNP0347807 C27H37ClN2O4 70.0656:[C4H8N]+;91.0541:[C7H8-H]+;98.0602:[C5H10NO-2H]+ UHFFFAOYSA HFNPXFFLCDZSRF 1.8904853676592877 70.0656_55.8;91.0541_11.8;98.0602_19.7 3 15 442 442_CNP0347807 0.2924421182588758
0.0132017553601409 InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) 1392.0 2 172.1114:[C]([C][C]([C])[C][C]([C])[C][O])C(=O)[O] 488.2443892399999 CNP0102072 C24H40O8S 172.1114:[C9H15O3]+H+ UHFFFAOYSA RRVLNNMINXAIKC 1.4655699637160895 172.1114_12.0 1 15 442 442_CNP0102072 0.27867236299376164
1.0 InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3 348.0;348.0;348.0;853.0 2 57.0696:[C]([C])[C][C];71.0849:[C]([C])[C][C][C];85.1015:[C]([C])[C][C][C][C];139.1129:[C]([C])[C][C][C][C][C][C]([C])[O] 271.287514804 CNP0275256 C17H37NO 57.0696:[C4H9]+;71.0849:[C5H11]+;85.1015:[C6H13]+;139.1129:[C9H17O-2H]+ UHFFFAOYSA UGVBFHUWZNNKIK 49.99331345688605 57.0696_331.2;71.0849_220.8;85.1015_231.3;139.1129_215.6 4 28 960 960_CNP0275256 1.0
1.0 InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,18H,3-13H2,1-2H3 348.0;753.0;511.0;448.0;611.0;611.0;611.0;511.0;611.0 2 57.0696:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];74.0601:[C]([C])[C][N][O];91.0529:[C]([C])N(N=O)[O];100.0761:[C]([C])[C][C][C][N][O];114.0906:[C]([C])[C][C][C][C][N][O];128.1068:[C][C][C][C][C][C][C][N][O];130.1228:[C][C][C][C][C][C][C][N][O];131.1259:[C][C][C][C][C][C][C][N][O] 258.2307282 CNP0325141 C14H30N2O2 57.0696:[C4H9]+;69.0697:[C5H10-H]+;74.0601:[C3H7NO]+H+;91.0529:[C2H5N2O2+H]+H+;100.0761:[C5H11NO-H]+;114.0906:[C6H13NO-H]+;128.1068:[C7H15NO-H]+;130.1228:[C7H15NO]+H+;131.1259:[C7H15NO+H]+H+ UHFFFAOYSA XLTXPTGAYGVGIQ 90.3774209721001 57.0696_16.2;69.0697_13.8;74.0601_10.0;91.0529_6.0;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0325141 1.0
0.873982154856152 InChI=1S/C14H30N2O2/c1-15(2,17)13-9-5-7-11-14(16(3,4)18)12-8-6-10-13/h13-14H,5-12H2,1-4H3 696.0;1001.0;696.0;1201.0;796.0;796.0;796.0;696.0;796.0 2 57.0696:[C]([C][C])[C];69.0697:[C]([C])[C][C][C];74.0601:N([C])([C])([C])=O;95.0857:[C]([C][C])[C][C][C][C];100.0761:[C]([C])[C]N([C])([C])=O;114.0906:[C]([C])[C]([C])N([C])([C])=O;128.1068:[C]([C])[C]([C][C])N([C])([C])=O;130.1228:[C]([C])[C]([C][C])N([C])([C])=O;131.1259:[C]([C])[C]([C][C])N([C])([C])=O 258.2307282 CNP0192220 C14H30N2O2 57.0696:[C4H8]+H+;69.0697:[C5H9]+;74.0601:[C3H7NO]+H+;95.0857:[C7H13-2H]+;100.0761:[C5H11NO-H]+;114.0906:[C6H13NO-H]+;128.1068:[C7H15NO-H]+;130.1228:[C7H15NO]+H+;131.1259:[C7H15NO+H]+H+ UHFFFAOYSA FGQDRXHASLSPIL 78.98825313153763 57.0696_16.2;69.0697_13.8;74.0601_10.0;95.0857_16.2;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0192220 0.9368903974948642
0.8108063423774061 InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3 348.0;753.0;857.0;448.0;757.0;757.0;757.0;857.0;957.0 2 57.0696:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];74.0601:[C]([C])[C]N=O;91.0529:[C]([C])N(=N[O])=O;100.0761:[C]([C])[C][C][C]N=O;114.0906:[C]([C])[C][C][C][C]N=O;128.1068:[C][C][C][C][C][C][C]N=O;130.1228:[C][C][C][C][C][C][C]N=O;131.1259:[C][C][C][C][C][C][C]N=O 258.2307282 CNP0301149 C14H30N2O2 57.0696:[C4H9]+;69.0697:[C5H10-H]+;74.0601:[C3H6NO+H]+H+;91.0529:[C2H5N2O2+H]+H+;100.0761:[C5H10NO]+;114.0906:[C6H12NO]+;128.1068:[C7H14NO]+;130.1228:[C7H14NO+H]+H+;131.1259:[C7H14NO+2H]+H+ UHFFFAOYSA IGBSLAHNYXHTDM 73.27858613189156 57.0696_16.2;69.0697_13.8;74.0601_10.0;91.0529_6.0;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0301149 0.9027142861018339
0.0862788914114857 InChI=1S/C19H30/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19H,3-4,6,9,12,15,18H2,1-2H3 448.0;348.0;1160.0;348.0 2 57.0696:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];91.0529:[C](=[C])[C][C]=[C][C][C];95.0857:[C]([C])[C]=[C][C][C]=[C] 258.23475096 CNP0286634 C19H30 57.0696:[C4H7+H]+H+;69.0697:[C5H9]+;91.0529:[C7H9-2H]+;95.0857:[C7H11]+ UHFFFAOYSA IOOIMZXQBJSUDS 7.797663690101956 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0286634 0.5303194055421396
0.0665491404232848 InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3 348.0;796.0;696.0;1244.0 2 57.0696:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];91.0529:[c]1[c][c]c([C])[c][c]1;95.0857:[C]([C])[C][C][C][C][C] 258.23475096 CNP0187538 C19H30 57.0696:[C4H9]+;69.0697:[C5H10-H]+;91.0529:[C7H6]+H+;95.0857:[C7H13-2H]+ UHFFFAOYSA QMOFHSNOIHJCKA 6.014539679366614 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0187538 0.5352789091628616
0.0595780565895772 InChI=1S/C19H30/c1-13-5-4-9-18(3)16(13)8-10-19-11-14(2)15(12-19)6-7-17(18)19/h13,15-17H,2,4-12H2,1,3H3 696.0;796.0;1492.0;1044.0 2 57.0696:[C]([C])[C][C];69.0697:[C]([C][C])[C][C];91.0529:C1(=[C])[C][C]([C][C]1)[C];95.0857:[C]1[C][C][C]([C])[C][C]1 258.23475096 CNP0254332 C19H30 57.0696:[C4H8]+H+;69.0697:[C5H10-H]+;91.0529:[C7H8-H]+;95.0857:[C7H11]+ UHFFFAOYSA ZSZRRSWODAXOPL 5.38451110109582 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0254332 0.5165710993708245
0.058959668392851 InChI=1S/C19H30/c1-13-10-11-19-16(14-6-4-5-7-14)9-8-15(12-17(13)19)18(19,2)3/h14-16H,4-12H2,1-3H3 696.0;348.0;796.0 2 57.0696:[C]([C][C])[C];69.0697:[C]1[C][C][C][C]1;95.0857:[C]1[C][C][C]([C]1)[C][C] 258.23475096 CNP0353278 C19H30 57.0696:[C4H8]+H+;69.0697:[C5H9]+;95.0857:[C7H12-H]+ UHFFFAOYSA DOXJOPGZLLLACH 5.328622770716127 57.0696_16.2;69.0697_13.8;95.0857_16.2 3 17 456 456_CNP0353278 0.5168829898396261
1.0 InChI=1S/C15H26N4O2/c1-10(2)14-16-15(21-17-14)13-8-12(20)9-19(13)11-4-6-18(3)7-5-11/h10-13,20H,4-9H2,1-3H3/p+1 1058.0;2203.0;2252.0;2203.0;2252.0;1113.0;1549.0;908.0;1101.0;1044.0;1044.0;2203.0;796.0 2 57.0699:[C][C][C][C];107.0491:[C]([C])([C])c([n+][c][C])[n];108.0525:[C]1([C][C]([c])N([C]1)[C])[O];121.0651:[C]([C])([C])c([n+][c][C][C])[n];122.0676:[C]([C])N1[C][C]([C][C]1[c])[O];149.0597:[C]([C])([C])c1[n+]c([C][C][C])on1;150.0631:[C]([C])([C])c1[n+]c([C][N][C])on1;163.1114:[C]1[C][C]([C][C]N1[C])N2[C][C][C][C]2;166.0858:[C]([C])([C])c1[n+]c([C]([C])[N][C])on1;167.0704:[C]1([C][C](c2[n+][c]no2)N([C]1)[C])[O];168.0733:[C]1([C][C](c2[n+][c]no2)N([C]1)[C])[O];219.1732:[C]1[C][C]([C][C]N1[C])[N][C][c][n+]c([C]([C])[C])[n];223.1319:[C]([C])([C])c1[n+]c([C]2[C][C]([C]N2[C][C])[O])on1 295.21285252409 CNP0050734 C15H27N4O2+ 57.0699:[C4H7+H]+H+;107.0491:[C6H9N2-2H]+;108.0525:[C6H8NO-2H]+;121.0651:[C7H11N2-2H]+;122.0676:[C7H10NO-2H]+;149.0597:[C8H10N2O-H]+;150.0631:[C7H10N3O-2H]+;163.1114:[C10H17N2-2H]+;166.0858:[C8H13N3O-H]+;167.0704:[C7H9N3O2]+;168.0733:[C7H9N3O2]+H+;219.1732:[C12H21N4-2H]+;223.1319:[C11H18N3O2-H]+ UHFFFAOYSA LITCXFPAGLBVLT 153.04402736346526 57.0699_44.8;107.0491_999.0;108.0525_61.5;121.0651_46.1;122.0676_7.0;149.0597_768.5;150.0631_79.4;163.1114_17.9;166.0858_5.3;167.0704_794.1;168.0733_78.1;219.1732_19.2;223.1319_14.1 13 26 974 974_CNP0050734 1.0
0.8202456705275334 InChI=1S/C17H29NO3/c1-2-3-13(10-11-19)4-8-16(20)9-6-14-5-7-15(18)12-17(14)21/h5,13,15,19H,2-4,6-12,18H2,1H3 696.0;1191.0;653.0;653.0;1044.0;653.0;653.0;653.0;1191.0;653.0;1191.0;348.0;1044.0 2 57.0699:[C]([C])[C][C];93.0684:[C]1[C]=[C][C][C][C]1[N];107.0491:[C]1[C]=C([C])C([C][C]1)=O;108.0525:[C]1[C]=C([C])C([C][C]1)=O;109.026:[C]([C]C(=[C])[C]=O)[C]=O;121.0651:[C]1[C]=C([C][C])C([C][C]1)=O;122.0676:[C]1[C]=C([C][C])C([C][C]1)=O;149.0597:[C]1[C]=C([C][C][C]=O)C([C][C]1)=O;149.0872:[C]1[C]=C([C][C][C])C([C][C]1[N])=O;150.0631:[C]1[C]=C([C][C][C]=O)C([C][C]1)=O;163.1114:[C]1[C]=C([C][C][C][C])C([C][C]1[N])=O;166.0858:[C]1[C]=C([C][C][C]=O)C([C][C]1[N])=O;223.1319:[C]([C])[C]([C][C]C([C][C]C(=[C])[C]=O)=O)[C][C][O] 295.214743788 CNP0436787 C17H29NO3 57.0699:[C4H8]+H+;93.0684:[C6H8N-H]+;107.0491:[C7H7O]+;108.0525:[C7H7O]+H+;109.026:[C6H5O2]+;121.0651:[C8H9O]+;122.0676:[C8H9O]+H+;149.0597:[C9H9O2]+;149.0872:[C9H12NO-H]+;150.0631:[C9H9O2]+H+;163.1114:[C10H14NO-H]+;166.0858:[C9H12NO2]+;223.1319:[C13H19O3]+ UHFFFAOYSA ZYBVKRKZCQFXKJ 125.53370084497972 57.0699_44.8;93.0684_5.8;107.0491_999.0;108.0525_61.5;109.026_7.2;121.0651_46.1;122.0676_7.0;149.0597_768.5;149.0872_6.3;150.0631_79.4;163.1114_17.9;166.0858_5.3;223.1319_14.1 13 26 974 974_CNP0436787 0.9137806755345771
0.6437213377294387 InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+1 610.0;653.0;1934.0;1158.0;1001.0;1101.0;1058.0;2341.0;653.0;796.0;1201.0;2077.0 2 57.0699:[C]([C])([C])[C];91.054:[c]1[c][c]c([C])[c][c]1;93.0684:[c]1[c][c][c]c([c]1)[N];119.0866:[c]1[c][c]c([C][C][c])[c][c]1;135.1152:[c]1[c][c][c]c([c]1)[N][C][C][C];163.1114:[c]([c])c([c])[N][C][C]([C])[C][N+]([C])[C];166.0858:[c]1[c][c]c([C][C]c([c])[c][c][c])[c][c]1;167.0704:[c]1[c][c][c]c([c]1)[N]c2[c][c][c][c][c]2;168.0733:[c]1[c][c][c]c([c]1)[N]c2[c][c][c][c][c]2;203.1427:[c]1[c][c]c([C][C])c([c]1)[N][C][C]([C])[C][N+][C];219.1732:[c]1[c][c]c([C][C])c([c]1)[N][C][C]([C])[C][N+]([C])[C];223.1319:[c]1[c][c]c2[C][C]c3[c][c][c][c]c3N([C][C])c2[c]1 295.21687528409 CNP0052190 C20H27N2+ 57.0699:[C4H8]+H+;91.054:[C7H6]+H+;93.0684:[C6H4N+2H]+H+;119.0866:[C9H8+2H]+H+;135.1152:[C9H10N+2H]+H+;163.1114:[C10H17N2-2H]+;166.0858:[C13H11-H]+;167.0704:[C12H8N]+H+;168.0733:[C12H8N+H]+H+;203.1427:[C13H20N2-H]+;219.1732:[C14H23N2]+;223.1319:[C16H15N+H]+H+ UHFFFAOYSA ZSCDBOWYZJWBIY 98.51770602591068 57.0699_44.8;91.054_11.0;93.0684_5.8;119.0866_8.7;135.1152_9.6;163.1114_17.9;166.0858_5.3;167.0704_794.1;168.0733_78.1;203.1427_12.8;219.1732_19.2;223.1319_14.1 12 26 974 974_CNP0052190 0.8128292410870233
0.2822292945557747 InChI=1S/C17H29NO3/c1-13(8-4-3-7-11-19)12-14-16(20)17(2,21)15-9-5-6-10-18(14)15/h3-4,8,14-16,19-21H,5-7,9-12H2,1-2H3 653.0;908.0;708.0;896.0;1113.0;1201.0;1101.0;1508.0;1213.0;1013.0;1201.0;972.0;1101.0 2 57.0699:[C]([C][C])[C];91.054:[C](=[C][C][C])[C]=[C][C];93.0684:[C](=[C][C][C])[C]=[C][C];108.0525:[C](=[C][C][C][O])[C]=[C][C];119.0866:[C](=[C][C][C])[C]=C([C])[C][C];121.0651:[C](=[C])[C]=C([C])[C][C][C][O];122.0676:[C](=[C])[C]=C([C])[C][C][C][O];135.1152:[C]1[C][C][C]N([C]1)[C][C][C][C];147.0803:[C](=[C][C][C])[C]=C([C])[C][C][C][O];149.0872:[C](=[C][C][C])[C]=C([C])[C][C][C][O];166.0858:C([C])(=[C])[C][C]1[C](C([C])([C][N]1)[O])[O];219.1732:[C]1[C][C][C]2C([C])([C][C]([C]C([C])=[C][C])N2[C]1)[O];223.1319:[C](=[C][C][C][O])[C]=[C][C][C]1[C](C([C])([C][N]1)[O])[O] 295.214743788 CNP0073032 C17H29NO3 57.0699:[C4H8]+H+;91.054:[C7H9-2H]+;93.0684:[C7H9]+;108.0525:[C7H10O-2H]+;119.0866:[C9H12-H]+;121.0651:[C8H11O-2H]+;122.0676:[C8H11O-H]+;135.1152:[C9H15N-2H]+;147.0803:[C10H13O-2H]+;149.0872:[C10H13O]+;166.0858:[C9H14NO2-2H]+;219.1732:[C14H21NO]+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA CCWBQLZOTVKFAJ 43.19350787876548 57.0699_44.8;91.054_11.0;93.0684_5.8;108.0525_61.5;119.0866_8.7;121.0651_46.1;122.0676_7.0;135.1152_9.6;147.0803_15.4;149.0872_6.3;166.0858_5.3;219.1732_19.2;223.1319_14.1 13 26 974 974_CNP0073032 0.6317374347185162
0.2501130040541858 InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)20)14-18-15(2)19/h4,11-12,17H,1,5-10,13-14H2,2-3H3,(H,18,19) 448.0;708.0;796.0;908.0;896.0;1160.0 2 57.0699:[C](=[C])[C][C];135.1152:[C]([C])[C][C][C][C][C][C]=[C][C];166.0858:[C](=[C])[C][C]([C]N=[C][C])OC([C])=O;168.0733:[C](=[C])[C][C]([C]N=[C][O])OC([C])=O;219.1732:[C](=[C])[C][C][C][C][C][C][C]=[C][C][C][C]N=[C][O];223.1319:[C]([C])[C][C][C]=[C][C][C]([C]N=[C][O])OC([C])=O 295.214743788 CNP0018804 C17H29NO3 57.0699:[C4H7+H]+H+;135.1152:[C10H17-2H]+;166.0858:[C9H12NO2]+;168.0733:[C8H11NO3-H]+;219.1732:[C14H23NO-2H]+;223.1319:[C12H19NO3-2H]+ UHFFFAOYSA OSCKENFFHJHERR 38.27830143642732 57.0699_44.8;135.1152_9.6;166.0858_5.3;168.0733_78.1;219.1732_19.2;223.1319_14.1 6 26 974 974_CNP0018804 0.6079300036353388
0.2208003466499161 InChI=1S/C17H29NO3/c1-13(2)15(20)8-11-17(4,21-5)14-6-9-16(3,10-7-14)18-12-19/h8,11-14H,6-7,9-10H2,1-5H3,(H,18,19) 1101.0;1256.0;908.0;665.0;808.0;1144.0;1156.0;1156.0 2 57.0699:[C]([C])([C])[C];93.0684:[C]([C])C([C])([C])N=[C];121.0651:[C](=[C]C([C]([C])[C])=O)[C][C];122.0676:[C](=[C]C([C]([C])[C])=O)[C][C];149.0872:[C](=[C]C([C]([C])[C])=O)[C]([C])[C][C];163.1114:[C](=[C]C([C]([C])[C])=O)[C]([C])[C]([C])[C];219.1732:[C]1[C][C]([C][C][C]1[C])[C]([C])[C]=[C]C([C]([C])[C])=O;223.1319:[C]([C][C]C([C])([C]=[C][C]=O)O[C])[C]([C])N=[C][O] 295.214743788 CNP0433005 C17H29NO3 57.0699:[C4H7+H]+H+;93.0684:[C6H9N-2H]+;121.0651:[C8H11O-2H]+;122.0676:[C8H11O-H]+;149.0872:[C10H14O-H]+;163.1114:[C11H16O-H]+;219.1732:[C15H23O]+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA QBJSBOYFUUEGDH 33.792174294552375 57.0699_44.8;93.0684_5.8;121.0651_46.1;122.0676_7.0;149.0872_6.3;163.1114_17.9;219.1732_19.2;223.1319_14.1 8 26 974 974_CNP0433005 0.5891839021332433
0.1987544803924916 InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3 708.0;1044.0;1291.0;696.0;1244.0;1639.0 2 57.0699:[C]([C])[C][C];108.0525:[C]1[C][C]N([C][C])C1=O;150.0631:[C]1[C]C(N([C][C][C][C])C1=O)=O;163.1114:[C]1[C][C]N([C][C][C][C]([C])[C])C1=O;166.0858:[C]1[C]C(N([C][C][C][C][C])C1=O)=O;223.1319:[C]1[C]C(N([C][C][C]2[C][C]O[C]([C])[C]2)C1=O)=O 295.214743788 CNP0279970 C17H29NO3 57.0699:[C4H8]+H+;108.0525:[C6H8NO-2H]+;150.0631:[C8H10NO2-2H]+;163.1114:[C10H15NO-2H]+;166.0858:[C9H12NO2]+;223.1319:[C12H17NO3]+ UHFFFAOYSA NGNHOVOOAUCBBX 30.418186135799804 57.0699_44.8;108.0525_61.5;150.0631_79.4;163.1114_17.9;166.0858_5.3;223.1319_14.1 6 26 974 974_CNP0279970 0.617972576602656
0.1232661781625321 InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3 696.0;853.0;958.0 2 57.0699:[C]([C])([C])[C];219.1732:[C]1[C][C]2[C][N][C]3[C]([C]([C]([C])[C])[C][C]1C23[C])[O];223.1319:[C]1[C][C]([C])C2([C])[C]1[C]([C][C]([C]2)[O])C(=O)O[C] 295.214743788 CNP0212069 C17H29NO3 57.0699:[C4H8]+H+;219.1732:[C14H23NO-2H]+;223.1319:[C13H19O3]+ UHFFFAOYSA UEGKUJBGMILHNI 18.86515234369635 57.0699_44.8;219.1732_19.2;223.1319_14.1 3 26 974 974_CNP0212069 0.5730793550893365
0.0576937929555556 InChI=1S/C17H29NO3/c1-12(10-14-11-13(2)17(19)21-14)15-6-3-4-8-18(20)9-5-7-16(15)18/h12-16H,3-11H2,1-2H3 653.0;1101.0 2 57.0699:[C]([C][C])[C];223.1319:[C]1[C][C][N]([C]1[C][C][C][C]2[C][C]([C])C(=O)O2)=O 295.214743788 CNP0064411 C17H29NO3 57.0699:[C4H8]+H+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA PIGOWTVLTFOGSR 8.82969042779216 57.0699_44.8;223.1319_14.1 2 26 974 974_CNP0064411 0.56606260470846
1.0 InChI=1S/C14H14N2/c1-3-16-13-7-5-4-6-11(13)12-8-9-15-10(2)14(12)16/h4-9H,3H2,1-2H3 305.0;2549.0;405.0;1530.0;2450.0;1530.0;1324.0;305.0 2 70.0653:[C]([C])n[c][c];105.0448:[c]1[c][c]c(c([C])n1)[n];115.0557:[c]([c])c([c][c][c])[c][c][c];154.0652:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;155.0723:[C]([C])n1c2[c][c][c][c]c2c([c])[c]1;181.0767:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0835:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;183.0876:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1 210.115698448 CNP0105090 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H5N2]+;115.0557:[C9H6]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C12H9N2]+;182.0835:[C12H9N2]+H+;183.0876:[C12H9N2+H]+H+ UHFFFAOYSA YJDFIRLAWMCPDP 513.4207824630153 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0105090 1.0
0.7807144775085636 InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) 610.0;1058.0;610.0;1934.0;1224.0;1834.0;1834.0;653.0 2 70.0653:[C][C]N=[C][C];105.0448:[c][c][c][c][C]C(=[N])[N];115.0557:[c]1[c][c]c([c][c][c])[c][c]1;154.0652:[c]1[c][c]c([C][C]=[N])c([c][c])c1[c];155.0723:[c]1[c][c]c([C][C]=[N])c([c][c])c1[c];181.0767:[c]1[c][c]c2[c][c][c]c([C][C]=N[C])c2[c]1;182.0835:[c]1[c][c]c2[c][c][c]c([C]C(=[N])[N])c2[c]1;183.0876:[c]1[c][c]c2[c][c][c]c([C]C(=[N])[N])c2[c]1 210.115698448 CNP0260328 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H6N2-H]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H11N]+;182.0835:[C12H10N2]+;183.0876:[C12H10N2]+H+ UHFFFAOYSA CNIIGCLFLJGOGP 400.8350379226508 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0260328 0.8919808551181784
0.7733275664036001 InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2 653.0;2077.0;653.0;753.0;1158.0;1877.0;1877.0;653.0 2 70.0653:[C]([C][c][c])[N];105.0448:[c]1[c]c([c][c]n1)[C][N];115.0557:[c]1[c][c]c([C][C])c([c]1)[C];154.0652:[c]([c])c([c][c])[C]c1[c][c]n[c][c]1;155.0723:[c]([c])c([c][c])[C]c1[c][c]n[c][c]1;181.0767:[c]1[c][c]c([C])c([c]1)[C]c2[c][c]n[c][c]2;182.0835:[c]1[c][c][c]c([c]1)[C](c2[c][c]n[c][c]2)[N];183.0876:[c]1[c][c][c]c([c]1)[C](c2[c][c]n[c][c]2)[N] 210.115698448 CNP0219663 C14H14N2 70.0653:[C4H5N+2H]+H+;105.0448:[C6H6N2-H]+;115.0557:[C9H9-2H]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H11N]+;182.0835:[C12H10N2]+;183.0876:[C12H10N2]+H+ UHFFFAOYSA JFKYAEYYDOTEBD 397.0424442431558 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0219663 0.8804363723236714
0.7369708827382343 InChI=1S/C14H14N2/c1-9-14(2,3)11-7-6-10-5-4-8-15-12(10)13(11)16-9/h4-8H,1-3H3 796.0;1101.0;896.0;2184.0;1001.0;1001.0;696.0 2 70.0653:[C]([C])([C])[C]=[N];105.0448:[c]([c])n[c][c]N=[C][C];154.0652:[c]1[c][c]nc2c1[c][c]c([c]2)[C][C];155.0723:[c]1[c][c]nc2c1[c][c]c([c]2)[C][C];181.0767:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C];182.0835:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C];183.0876:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C] 210.115698448 CNP0365278 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H5N2]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C12H8N2]+H+;182.0835:[C12H8N2+H]+H+;183.0876:[C12H8N2+2H]+H+ UHFFFAOYSA UHZKYCUGAAGKSQ 378.37616726792334 70.0653_185.0;105.0448_112.9;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0365278 0.8630589587030107
0.7298061697989248 InChI=1S/C14H14N2/c1-11-10-15-12(2)14(16-11)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3 796.0;896.0;960.0;1225.0;1573.0;1324.0;696.0 2 105.0448:[c]1[c]nc([C])c([C])n1;115.0557:[c]1[c][c][c]c([c]1)[C]=[C][c];154.0652:[c]1[c][c][c]c([c]1)[C]=[C][c]n[c][c];155.0723:[c]1[c][c][c]c([c]1)[C]=[C][c]n[c][C];181.0767:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2;182.0835:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2;183.0876:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2 210.115698448 CNP0227191 C14H14N2 105.0448:[C6H5N2]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C12H8N2]+H+;182.0835:[C12H8N2+H]+H+;183.0876:[C12H8N2+2H]+H+ UHFFFAOYSA FVNPLROTBAEWRZ 374.69765474450014 105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0227191 0.8552832154212459
0.6701635451663178 InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/p-1 696.0;696.0;1044.0;1144.0;1156.0;1161.0;696.0 2 98.0596:C([C])([C]([C])[C])=N[O];114.0919:[C]([C])([C])[C]([C])[C]=N[O];136.0764:[C]1[C][C]([C])C([C])([C])[C]1[C]=O;138.1284:[C]1[C]C2([C])[C][C][C]1C2([C])[C];181.0767:[C]1[C]C2([C])C([C]C1(C(=O)[O-])[C]2)=N[O];182.0835:C1([C][C](C(=O)[O-])C([C])([C])[C]1[C])=N[O];183.0876:C1([C][C](C(=O)[O-])C([C])([C])[C]1[C])=N[O] 210.11356695191 CNP0046260 C11H16NO3- 98.0596:[C5H8NO]+;114.0919:[C6H10NO+H]+H+;136.0764:[C9H13O-H]+;138.1284:[C10H15+2H]+H+;181.0767:[C9H10NO3]+H+;182.0835:[C9H12NO3]+;183.0876:[C9H12NO3]+H+ UHFFFAOYSA NSRBNLPONXTVQG 344.07589173747914 98.0596_98.1;114.0919_125.8;136.0764_94.4;138.1284_124.0;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0046260 0.8354396250909034
0.5506185888326998 InChI=1S/C14H14N2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10H,15-16H2 2648.0;1324.0;1772.0;1224.0;1529.0;1324.0;1324.0 2 105.0448:[C](=[C])[c]c([c][c][N])[N];115.0557:[c]1[c][c][c]c([c]1)[C]=[C][c];154.0652:[c]([c])[c][C]=[C]c1[c][c][c][c]c1[N];155.0723:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[c][N];181.0767:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])c([c])[N];182.0835:[c]([c])c([c][c])[C]=[C][c]c([c]c([c])[N])[N];183.0876:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1[N])[N] 210.115698448 CNP0253120 C14H14N2 105.0448:[C6H7N2-2H]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA CJPWKEPBOOUUOE 282.699026717166 105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0253120 0.7576835527842846
0.5285702072948746 InChI=1S/C14H14N2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c]c([C]=[C][c])[c][c]1;154.0652:[C](=[C]c1[c][c][c][c][c]1)c([c])[c][N];155.0723:[c]([c])[c][C]=[C]c1[c][c]c([c][c]1)[N];181.0767:[c]1[c][c]c([C]=[C]c([c][c])[c][c])c([c]1)[N];182.0835:[c]([c])c(c([c])[C]=[C][c][c][c]c([c])[N])[N];183.0876:[c]([c])c([c][C]=[C]c1[c][c]c([c][c]1)[N])[N] 210.115698448 CNP0047352 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA HLALXAJDRFVJQK 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0047352 0.7458491325276436
0.5285702072948746 InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c][c][c]c1[C]=[C][c];154.0652:[C](=[C]c1[c][c][c][c][c]1)[c][c][c][N];155.0723:[C](=[C]c1[c][c]c([c][c]1)[N])c([c])[c];181.0767:[c]1[c][c]c([c]c1[C]=[C]c([c][c])[c][c])[N];182.0835:[C](=[C][c][c][c]c([c])[N])c([c])[c]c([c])[N];183.0876:[C](=[C]c1[c][c]c([c][c]1)[N])c([c])[c][c][N] 210.115698448 CNP0048213 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA IXGDBTKLQUHIAX 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0048213 0.7462247765637774
0.5285702072948746 InChI=1S/C14H14N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c]c([C]=[C][c])[c][c]1;154.0652:[c]1[c][c]c([C]=[C]c([c])[c])c([c]1)[N];155.0723:[c]1[c][c]c([C]=[C][c][c][c])c([c]1)[N];181.0767:[c]([c][c][c][C]=[C]c1[c][c][c][c]c1[N])[c];182.0835:[c]([c])[c]c([c][C]=[C]c([c])c([c][c])[N])[N];183.0876:[c]1[c][c]c([C]=[C][c]c([c][c])[N])c([c]1)[N] 210.115698448 CNP0059956 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA YJSATLBWFLERNZ 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0059956 0.7453236753616196
0.5082871285998262 InChI=1S/C14H14N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,15-16H2 2648.0;1324.0;1772.0;1529.0;1529.0;1529.0 2 105.0448:[c]([c])c([c])C(=[C][N])[N];154.0652:[c]1[c][c][c]c([c]1)C(=[C][c][c][c])[N];155.0723:[c]1[c][c][c]c([c]1)C(=[C][c][c][c])[N];181.0767:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c][c])[N];182.0835:[c]([c])c([c][c])C(=C(c([c][c])[c][c])[N])[N];183.0876:[c]1[c][c][c]c([c]1)C(=C(c([c][c])[c])[N])[N] 210.115698448 CNP0066496 C14H14N2 105.0448:[C6H7N2-2H]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H10N]+H+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA TXVWTOBHDDIASC 260.965175281602 105.0448_112.9;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0066496 0.7353773077015499
0.3542867124505531 InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2 1324.0;1629.0;2648.0;1324.0;1324.0 2 115.0557:[C](=[C][c])c1[c][c][c][c][c]1;154.0652:[C](=[C][c][c][c][c][N])c([c][c])[c][c];155.0723:[C](=[C]c([c])[c])c1[c][c]c([c][c]1)[N];181.0767:[C](=[C]c([c][c])[c][c])c1[c][c]c([c][c]1)[N];183.0876:[C](=[C][c][c][c][c][N])c1[c][c]c([c][c]1)[N] 210.115698448 CNP0116126 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H10N-2H]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA KOGDFDWINXIWHI 181.8981611226123 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;183.0876_144.3 5 20 475 475_CNP0116126 0.6531100546241204
1.0 InChI=1S/C18H18N2O3/c1-19-16-6-4-3-5-15(16)17(21)20(18(19)22)12-11-13-7-9-14(23-2)10-8-13/h3-10H,11-12H2,1-2H3 958.0;808.0;665.0;348.0;1001.0;1001.0;765.0;1170.0;1070.0;1170.0;448.0;1353.0;610.0;710.0 2 85.0395:n([C])c(n[C])=O;91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C][C];107.0491:[c]1[c][c][c][c]c1O[C];113.0352:n([C])c(n([C])c=O)=O;114.043:n([C])c(n([C])c=O)=O;119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c]c([c][c][c]1)[C][C][n];136.076:[c]1[c]c([c][c]c1[O])[C][C][n];137.0798:[c]1[c]c([c][c]c1[O])[C][C][n];205.0977:[c]1[c][c]c2c([c]1)n([C])c(n([C][C])c2=O)=O;238.1241:[c]1[c][c]c([c][c]1)[c]n[C][C]c2[c][c]c([c][c]2)O[C];283.144:[c]1[c][c]c(c([c]1)n[C])c(n[C][C]c2[c][c]c([c][c]2)O[C])=O;284.1511:[c]1[c][c]c(c([c]1)n[C])c(n[C][C]c2[c][c]c([c][c]2)O[C])=O 310.131742436 CNP0207502 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H5+H]+H+;103.0533:[C8H7]+;107.0491:[C7H7O]+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H7N+2H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA GXEHMSZCMANLPC 321.22408865386086 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0207502 0.4838631978400987
0.9935844383018752 InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21) 958.0;808.0;1013.0;348.0;1001.0;1001.0;1013.0;1553.0;1877.0;1920.0;1834.0;448.0;2285.0;1213.0;653.0;753.0 2 85.0395:C([C][N][C])(=[N])[O];91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C][C];107.0491:[c]1[c][c][c][c]c1O[C];113.0352:C([C]N([C])[C]=O)(=[N])[O];114.043:C([C]N([C])[C]=O)(=[N])[O];119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c][c]c([c][c]1)[C][N][C];121.0832:[c][c]c([c][c])[C][C][N][C];136.076:[c][c]c([c])[C][C]N([C])[C]=O;137.0798:c([c])([c])[C][C](C(=[N])[O])[N][C];205.0977:[c]1[c][c]c2c([c]1)N=C([C]([C])N([C])C2=O)[O];209.1159:[c]([c][c][C][C]([C][O])N([C])[C]=O)c([c])O[C];238.1241:[c]1[c][c]c([c][c]1)C(N([C])[C][C]c2[c][c][c][c][c]2)=O;283.144:[c]1[c][c][c]c([c]1)N=C([C]([C]c2[c][c]c([c][c]2)O[C])[N][C])[O];284.1511:[c]1[c][c][c]c([c]1)N=C([C]([C]c2[c][c]c([c][c]2)O[C])[N][C])[O] 310.131742436 CNP0291376 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H5+H]+H+;103.0533:[C8H6]+H+;107.0491:[C7H7O]+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C8H10N]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;209.1159:[C11H13NO3+H]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA UOYDZPKQPOLDIR 319.1632556941781 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 16 16 479 479_CNP0291376 0.503984551560787
0.939763374470524 InChI=1S/C18H18N2O3/c1-20-16(10-12-6-4-3-5-7-12)17(21)19-15-9-8-13(23-2)11-14(15)18(20)22/h3-9,11,16H,10H2,1-2H3,(H,19,21) 958.0;348.0;753.0;653.0;1001.0;1001.0;1353.0;1058.0;1158.0;1920.0;1834.0;653.0;1213.0;653.0;753.0 2 85.0395:C([C][N][C])(=[N])[O];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c]c([c][c][c]1)O[C];113.0352:C([C]N([C])[C]=O)(=[N])[O];114.043:C([C]N([C])[C]=O)(=[N])[O];119.0501:[c]1[c]c([c]c([c]1)[C])O[C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];121.0832:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]([c])c([c])[C][C]N([C])[C]=O;137.0798:[c]([c])[c][C][C](C(=[N])[O])[N][C];205.0977:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])[C]=O;238.1241:[c]1[c][c][c]c([c]1)[C][C]N([C])C(c2[c][c][c][c][c]2)=O;283.144:[c]1[c][c][c]c([c]1)[C][C](C(=Nc2[c][c]c([c][c]2)O[C])[O])[N][C];284.1511:[c]1[c][c][c]c([c]1)[C][C](C(=Nc2[c][c]c([c][c]2)O[C])[O])[N][C] 310.131742436 CNP0427111 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H7]+;103.0533:[C8H8-H]+;107.0491:[C7H6O]+H+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H12N2O2]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA AMMJBNICHKNQTL 301.87463351457103 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 15 16 479 479_CNP0427111 0.48448642182132257
0.8671198782230711 InChI=1S/C18H18N2O3/c19-14-8-5-7-13(12-14)6-3-1-2-4-9-17(23)20-18-15(21)10-11-16(18)22/h1-9,12,21H,10-11,19H2,(H,20,23) 960.0;1117.0;753.0;961.0;1017.0;917.0;1837.0;448.0;1772.0;1508.0;1291.0;1520.0;696.0;796.0 2 85.0395:[C]([C][C][O])[C]=O;91.0546:[c]1[c][c][c][c]c1[C];103.0533:[C](=[C])c1[c][c][c][c][c]1;107.0491:[C](=[C][C]=[C])[C]=[C][C][O];113.0352:[C]([C])=[C]c1[c][c][c][c][c]1;114.043:[C]([C])=[C]c1[c][c][c][c][c]1;119.0501:[C](=[C][C]=[C][c])[C]=[C][C][O];120.0808:[C](=[C])c1[c][c][c]c([c]1)[N];121.0832:[C]=[C][C]=[C]c([c])[c][c][N];136.076:[C](=[C][C]=[C])[C]=[C]C(=N[C])[O];205.0977:[C](=[C][C]=[C])[C]=[C]C(=NC1=C([C][C][C]1)[O])[O];209.1159:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C][C]=N[C];283.144:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O];284.1511:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O] 310.131742436 CNP0325053 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C14H10N2+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA XSMVGHURQADZBV 278.53979263585285 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0325053 0.46043817738051124
0.8671198782230711 InChI=1S/C18H18N2O3/c19-14-9-7-13(8-10-14)5-3-1-2-4-6-17(23)20-18-15(21)11-12-16(18)22/h1-10,21H,11-12,19H2,(H,20,23) 960.0;1117.0;753.0;961.0;1017.0;917.0;1837.0;448.0;1772.0;1508.0;1291.0;1520.0;696.0;796.0 2 85.0395:[C]([C][C][O])[C]=O;91.0546:[c]1[c]c([C])[c][c][c]1;103.0533:[C](=[C])c1[c][c][c][c][c]1;107.0491:[C](=[C][C]=[C])[C]=[C][C][O];113.0352:[C]([C])=[C]c1[c][c][c][c][c]1;114.043:[C]([C])=[C]c1[c][c][c][c][c]1;119.0501:[C](=[C][C]=[C][c])[C]=[C][C][O];120.0808:[C](=[C])c1[c][c]c([c][c]1)[N];121.0832:[C]=[C][C]=[C][c][c][c][c][N];136.076:[C](=[C][C]=[C])[C]=[C]C(=N[C])[O];205.0977:[C](=[C][C]=[C])[C]=[C]C(=NC1=C([C][C][C]1)[O])[O];209.1159:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C][C]=N[C];283.144:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O];284.1511:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O] 310.131742436 CNP0369301 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C14H10N2+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA PMOOCOIEMZMFMA 278.53979263585285 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0369301 0.46104339050252136
0.858053372002371 InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22) 1629.0;360.0;360.0;908.0;808.0;1224.0;1772.0;1672.0;1772.0;1784.0;460.0;448.0;2067.0;2167.0 2 85.0395:[c][C][C]C(=O)[O];91.0546:[c]1[c][c][c]c([c]1)[C];107.0491:[c]1[c][c][c]c([c]1)[C][O];113.0352:[c]1[c][c][c]c2[c][c]nc12;114.043:[c]1[c][c][c]c2[c][c]nc12;119.0501:[c]1[c][c][c]c([c]1)[C]O[c];120.0808:[c]([c])c1c([c])c([C])[c]n1;121.0832:c1([C][C][N])[c]nc([c])[c]1;136.076:[c]1[c]c([c][c]c1n[c])O[C];137.0798:c1([C][C]([C]=O)[N])[c]n[c][c]1;205.0977:[c]1[c][c][c]c2c([C][C](C(=O)[O])[N])[c]nc12;238.1241:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([c]2)c([C])[c]n3;283.144:[c]([c])c([c][c])[C]Oc1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2;284.1511:[c]([c])c([c][c])[C]Oc1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2 310.131742436 CNP0181108 C18H18N2O3 85.0395:[C4H3O2+H]+H+;91.0546:[C7H7]+;107.0491:[C7H7O]+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C7H7N2+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA DFGNDJBYANKHIO 275.62741243783387 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0181108 0.47318432997995374
0.8433445945664334 InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22) 1266.0;348.0;753.0;348.0;696.0;796.0;753.0;1061.0;1061.0;2034.0;448.0;1877.0;1061.0 2 85.0395:[C]([C])(C(=[N])[O])[N];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c]c([c][c]c1[O])[C];113.0352:C=1([C]N=C([C]N1)[O])[O];114.043:C=1([C]N=C([C]N1)[O])[O];119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]1[c]c([c][c]c1[O])[C][C][N];137.0798:[c]([c])c([c][c])[C][C]C(=[N])[O];205.0977:[c]1[c][c][c]c([c]1)[C][C]2C(=N[C]C(=N2)[O])[O];238.1241:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]c([c][c])[c][c])[O];283.144:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]c2[c][c]c([c][c]2)[O])[N])[O] 310.131742436 CNP0248446 C18H18N2O3 85.0395:[C3H4N2O]+H+;91.0546:[C7H7]+;103.0533:[C8H8-H]+;107.0491:[C7H7O]+;113.0352:[C4H4N2O2]+H+;114.043:[C4H4N2O2+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H8N+H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H16NO]+;283.144:[C17H17N2O2+H]+H+ UHFFFAOYSA GRWVBLRIPRGGPD 270.9025988107624 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1 13 16 479 479_CNP0248446 1.0
0.8311760323893413 InChI=1S/C18H18N2O3/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22) 1224.0;1549.0;1349.0;808.0;1056.0;1056.0;1113.0;1920.0;2020.0;1213.0;1672.0;1213.0;1684.0;1213.0;1061.0;1728.0 2 85.0395:c([c])([c]O[C])[O];91.0546:[c]1[c][c]c([c][c]1)[C];103.0533:[c]1[c][c]c([c][c]1)[C][C];107.0491:[c]1[c][c][c]c([c]1)O[C];113.0352:[c]1[c][c]c2c([c]1)N=[C][C]2;114.043:[c]1[c][c]c2c([c]1)N=[C][C]2;119.0501:[c]1[c]c([c]c([c]1)O[C])[C];120.0808:[c][c]c([c])[C]1[C][C][C][N]1;121.0832:[c][c]c([c])[C]1[C][C][C][N]1;136.076:[c]1[c]c([c]c([c]1)O[C])[C][N];137.0798:[C]1[C]C2([c][c]N=C2[O])[C][N]1;205.0977:[c]1[c]c([c][c]c1[O])[C]2[C]([C][C][N]2)C(=[N])[O];209.1159:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c])[c];238.1241:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c]c([c][c]3)[O];283.144:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c]c(c([c]3)O[C])[O];284.1511:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c]c(c([c]2)O[C])[O])[C][O] 310.131742436 CNP0398376 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H6]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H3N]+;114.043:[C8H3N]+H+;119.0501:[C8H5O+H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C11H10N2O2+2H]+H+;209.1159:[C14H11N2+H]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA AIOSPJIQOLXBIF 266.9937635151981 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 16 16 479 479_CNP0398376 0.45955554055689724
0.8101473968041539 InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22) 1172.0;808.0;348.0;865.0;708.0;405.0;853.0;448.0;1148.0;2067.0;2167.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C]=[C];107.0491:[c]1[c][c][c][c]c1O[C];114.043:[c]1[c]c([c][c][c]1)N=[C][C];119.0501:[c]1[c]c([c][c]c1[O])[C]=[C];136.076:[c]1[c]c([c][c][c]1)N=C([C])[O];137.0798:[c]1[c]c([c][c]c1[N])N=[C][O];205.0977:[c]1[c]c([c][c]c1[N]C([C]=[C])=O)N=C([C])[O];238.1241:[c]1[c][c][c][c]c1[N][C][C]=[C]c2[c][c]c([c][c]2)O[C];283.144:[c]([c][c]N=C([C])[O])c([c])[N][C][C]=[C]c1[c][c]c([c][c]1)O[C];284.1511:[c]([c][c]N=C([C])[O])c([c])[N][C][C]=[C]c1[c][c]c([c][c]1)O[C] 310.131742436 CNP0108770 C18H18N2O3 91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;114.043:[C8H6N-2H]+;119.0501:[C8H6O]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA NJZQPGSNWQZNIH 260.23885921371215 91.0546_279.1;103.0533_107.2;107.0491_763.9;114.043_249.8;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0108770 0.44076230939499156
0.7932343170255242 InChI=1S/C18H18N2O3/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-12-19-15-6-4-3-5-14(15)18(20)21/h3-8,11-12H,9-10H2,1-2H3 1101.0;1553.0;808.0;1553.0;1453.0;708.0;1834.0;1834.0;1772.0;710.0;753.0;653.0;753.0 2 85.0395:[n][c]n([C])c=O;91.0546:[c]1[c][c]c([c][c]1)[c];107.0491:[c]1[c][c][c]c([c]1)O[C];113.0352:[c]1[c][c]c(c([c]1)n[c])[c];114.043:[c]1[c][c]c(c([c]1)n[c])[c];119.0501:[c]1[c]c([C])[c]c([c]1)O[C];121.0832:[c][c]c([C][C]n[c][n])[c];136.076:[c][c]c([C][C][n])[c][c]O[C];137.0798:[C]([C])n1[c]n[c]c([c])c1=O;205.0977:[c]1[c]c([C][C]n[c][n])[c]c(c1O[C])O[C];209.1159:[c]1[c]c([C][C]nc=O)[c]c(c1O[C])O[C];283.144:[c]1[c][c][c]c([c]1)n[c]n[C][C]c2[c][c]c(c([c]2)O[C])O[C];284.1511:[c]1[c][c][c]c([c]1)n[c]n[C][C]c2[c][c]c(c([c]2)O[C])O[C] 310.131742436 CNP0230257 C18H18N2O3 85.0395:[C3H3N2O+H]+H+;91.0546:[C7H4+2H]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H7O]+;121.0832:[C7H8N2]+H+;136.076:[C8H10NO]+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H14N2O2-H]+;209.1159:[C11H13NO3+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA DGDNNUVSGKDIOM 254.80597057549176 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0230257 0.4350783810357281
0.78890004379572 InChI=1S/C15H22N2O3S/c1-2-21(19,20)7-6-16-9-12-8-13(11-16)14-4-3-5-15(18)17(14)10-12/h3-5,12-13H,2,6-11H2,1H3 1406.0;927.0;1132.0;1349.0;1322.0;1375.0;1570.0;1263.0;1375.0;653.0;753.0 2 91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[C]([C])S([C][C])=O;119.0501:[C]([C])S([C][C][N])=O;120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[C]([C])S([C][C][N][C])=O;137.0798:[c][c][c]c(n[C][C]([C])[C])=O;205.0977:[C]([C])S([C][C][N][C][C]([C])[C][n])(=O)=O;238.1241:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2)=O;283.144:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)(=O)=O;284.1511:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)(=O)=O 310.135113564 CNP0368103 C15H22N2O3S 91.0546:[C7H8-H]+;107.0491:[C4H9OS+H]+H+;119.0501:[C4H9NOS]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C5H11NOS+2H]+H+;137.0798:[C8H10NO]+H+;205.0977:[C8H16N2O2S]+H+;238.1241:[C12H20N2OS-2H]+;283.144:[C14H22N2O2S]+H+;284.1511:[C14H22N2O2S+H]+H+ UHFFFAOYSA ZELKQJIDYHTNBE 253.41369760727108 91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0368103 0.4396124405674785
0.7785411274112751 InChI=1S/C18H18N2O3/c1-21-14-3-4-16-15(7-14)13(10-20-16)9-19-8-12-2-5-17-18(6-12)23-11-22-17/h2-7,10,19-20H,8-9,11H2,1H3 1324.0;1125.0;1125.0;808.0;708.0;1025.0;1168.0;1268.0;1125.0;1225.0;1225.0;1584.0;2045.0;2044.0;2144.0 2 85.0395:c1([c])[c]O[C]O1;91.0546:[c]1[c]c([c][c][c]1)[C];107.0491:[c]1[c]c([c][c]c1[O])[C];113.0352:[c]1[c][c][c]c2[c][c]nc12;114.043:[c]1[c][c][c]c2[c][c]nc12;119.0501:[c]1[c]c([c]c([c]1)O[C])[C];120.0808:[c]1[c]c([c][c][c]1)[C][N][C];121.0832:[c]1[c]c([c][c][c]1)[C][N][C];136.076:[c]1[c]c([c]c([c]1)O[C])[C][N];137.0798:[c]1[c]c([c]c([c]1)O[C])[C][N];205.0977:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][c][c][n];209.1159:[c]1[c][c][c]c2c([C][N][C]c([c][c])[c])[c]nc12;238.1241:[c]1[c]c([c]c([c][C][N][C]c2[c][c][c][c][c]2)[c]1)O[C];283.144:[c]1[c]c([c]c([c]1)O[C])[C][N][C]c2[c]nc([c])c2[c][c]O[C];284.1511:[c]1[c]c([c]c([c]1)O[C])[C][N][C]c2[c]nc([c])c2[c][c]O[C] 310.131742436 CNP0368187 C18H18N2O3 85.0395:[C4H3O2+H]+H+;91.0546:[C7H5+H]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H4N-H]+;114.043:[C8H4N]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C14H12N2]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA QYYGQZJCBVVOBB 250.08616413223623 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 15 16 479 479_CNP0368187 0.4297387943627459
0.7648437265291116 InChI=1S/C18H18N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-8,13-14H,9-12H2 1860.0;1406.0;1148.0;1363.0;1349.0;1322.0;1044.0;1044.0;796.0;653.0;753.0 2 85.0395:[C](=[C][c]o)[C]=O;91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[c]1[c][c]oc1[C]=[C][C];119.0501:[c]([c][c]c=O)[c][C]([C])[C];120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[C](=[C])C(N1[C][C][C][C][C]1)=O;137.0798:[C](=[C])C(N1[C][C][C][C][C]1)=O;205.0977:[c]1[c][c]oc1[C]=[C]C(N2[C][C][C][C][C]2)=O;283.144:[c]1[c][c]oc1[C]=[C]C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;284.1511:[c]1[c][c]oc1[C]=[C]C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O 310.131742436 CNP0362050 C18H18N2O3 85.0395:[C4H2O2+2H]+H+;91.0546:[C7H8-H]+;107.0491:[C7H5O+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C12H13NO2+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA TXQCXCNVHIUDLG 245.68622901693664 85.0395_110.2;91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0362050 0.43271147992638587
0.742768178924432 InChI=1S/C18H18N2O3/c21-17-8-4-7-16-14-9-13(11-20(16)17)10-19(12-14)18(22)23-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2 1729.0;1406.0;1148.0;1363.0;1349.0;1322.0;1570.0;1570.0;796.0;653.0;753.0 2 85.0395:[c]([c])[c]O[C]=O;91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[c]1[c][c][c]c([c]1)O[C];119.0501:[c]([c][c]c=O)[c][C]([C])[C];120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[c][c][c]c(n[C][C]([C])[C])=O;137.0798:[c][c][c]c(n[C][C]([C])[C])=O;205.0977:[c]1[c][c][c]c([c]1)OC(N2[C][C][C][C][C]2)=O;283.144:[c]1[c][c][c]c([c]1)OC(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;284.1511:[c]1[c][c][c]c([c]1)OC(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O 310.131742436 CNP0382148 C18H18N2O3 85.0395:[C4H2O2+2H]+H+;91.0546:[C7H8-H]+;107.0491:[C7H5O+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C12H13NO2+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA NNZXKQPJBRHBKO 238.59503135608853 85.0395_110.2;91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0382148 0.4331148086334731
0.7419733036443609 InChI=1S/C15H22N2O3S/c1-11(12-7-5-4-6-8-12)16-15(19)17-13(9-10-21-3)14(18)20-2/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19) 753.0;653.0;653.0;1161.0;613.0;713.0;853.0;1529.0;808.0;720.0;2067.0;2167.0 2 85.0395:[C]([C])C(=O)O[C];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N][C][O])(=O)O[C];120.0808:[c]1[c][c][c]c([c]1)[C]([C])[N];121.0832:[c]1[c][c][c]c([c]1)[C]([C])[N];136.076:[c]1[c][c][c]c([c]1)[C]N=[C][O];137.0798:[c]([c])c([c])[C]([C])N=C([N])[O];205.0977:[c]1[c][c][c]c([c]1)[C]([C])N=C([N][C][C]=O)[O];238.1241:[c]1[c][c][c]c([c]1)[C]([C])N=C([N][C][C][C][S])[O];283.144:[c]([c])c([c][c])[C]([C])N=C([N][C]([C][C]S[C])[C]O[C])[O];284.1511:[c]([c])c([c][c])[C]([C])N=C([N][C]([C][C]S[C])[C]O[C])[O] 310.135113564 CNP0378055 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H6]+H+;103.0533:[C4H9NS]+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C12H16N2OS+H]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA HTPMWHOCBCQXOD 238.33969826865425 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0378055 0.432080565276585
0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-9-12-6-8-20-15(13(12)10-18(17)23-2)11-16(21)14-5-3-4-7-19-14/h3-5,7,9-11,20H,6,8H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c][c]c([C][C]=[C])n[c]1;114.043:[c]1[c][c]c([C][C]=[C])n[c]1;119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c][c]c([C][C]=C2c([c])c([C][C][N]2)[c])n[c]1;283.144:[c]1[c][c]c([C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N])n[c]1;284.1511:[c]([c][c][c]C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O)[c] 310.131742436 CNP0333162 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA SABSPMARENUWEN 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0333162 0.42160614335258906
0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-9-13-5-8-20-15(14(13)10-18(17)23-2)11-16(21)12-3-6-19-7-4-12/h3-4,6-7,9-11,20H,5,8H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c]c([c][c]n1)[C][C]=[C];114.043:[c]1[c]c([c][c]n1)[C][C]=[C];119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c]c([c][c]n1)[C][C]=C2c([c])c([C][C][N]2)[c];283.144:[c]1[c]c([c][c]n1)[C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N];284.1511:[c][c]c([c][c])C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O 310.131742436 CNP0390563 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA YDMBAGXVOSTTMV 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0390563 0.42203781480698654
0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c][c]n[c]c1[C][C]=[C];114.043:[c]1[c][c]n[c]c1[C][C]=[C];119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c][c]n[c]c1[C][C]=C2c([c])c([C][C][N]2)[c];283.144:[c]1[c][c]n[c]c1[C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N];284.1511:[c]([c][c])c([c])C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O 310.131742436 CNP0390997 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA RXTQIQWABCWERU 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0390997 0.42251273440201875
0.7294538164400173 InChI=1S/C18H18N2O3/c1-2-14(20-15-6-4-3-5-12(15)18(22)23)13-10-19-9-11-7-8-16(21)17(11)13/h3-6,9-10,14,20H,2,7-8H2,1H3,(H,22,23) 1324.0;1148.0;1291.0;1574.0;1101.0;1201.0;1325.0;1044.0;1573.0;696.0;796.0 2 85.0395:[c]([c])[c]C(=O)[O];107.0491:[c]1[c][c]c([c][c]1)[C][O];114.043:[C]1[C]c2[c]n[c][c]c2[C]1;119.0501:[C]1[C]c([c])c([c][c])C1=O;120.0808:[C]([C])[C]c1[c]n[c][c][c]1;121.0832:[C]([C])[C]c1[c]n[c][c][c]1;205.0977:[C]([C])[C]([c][c])[N]c1[c][c][c][c]c1C(=O)[O];209.1159:[C]([C])[C](c1[c]n[c][c][c]1)[N]c2[c][c][c][c][c]2;238.1241:[C]([C])[C](c([c])c1[c][C][C]C1=O)[N]c2[c][c][c][c][c]2;283.144:[C]([C])[C](c1[c]n[c]c([C][C])[c]1)[N]c2[c][c][c][c]c2C(=O)[O];284.1511:[C]([C])[C](c1[c]n[c]c([C][C])[c]1)[N]c2[c][c][c][c]c2C(=O)[O] 310.131742436 CNP0081061 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C7H5O+H]+H+;114.043:[C8H6N-2H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;205.0977:[C12H13NO2+H]+H+;209.1159:[C14H12N2]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA WXQHJOFWABIYHV 234.31813740102524 85.0395_110.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0081061 0.4177727383747237
0.7242245905472438 InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19) 753.0;348.0;653.0;1161.0;613.0;713.0;1529.0;1529.0;808.0;720.0;2067.0;2167.0 2 85.0395:[C]([C])C(=O)O[C];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N][C][O])(=O)O[C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];121.0832:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]([c])c([c][c])[C][C]N=[C][O];137.0798:[c]([c])c([c])[C][C]N=C([N])[O];205.0977:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C]=O)[O];238.1241:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C][S])[O];283.144:[c]([c])c([c][c])[C][C]N=C([N][C]([C][C]S[C])[C]O[C])[O];284.1511:[c]([c])c([c][c])[C][C]N=C([N][C]([C][C]S[C])[C]O[C])[O] 310.135113564 CNP0377644 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H7]+;103.0533:[C4H9NS]+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C12H16N2OS+H]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA KVNSXYKPQJVOPP 232.6383840792539 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0377644 0.44636146131167725
0.6870681214896907 InChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3 696.0;796.0;1725.0;1768.0;1932.0;1503.0;1932.0;1303.0;2032.0;1144.0;1503.0;2031.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c][c]c([c][c]1)[C][O];120.0808:[c]1[c][c][c]c([c]1)[N][C][C];121.0832:[c]([c][c])[c][c][N][C]([C])[C];136.076:[c]1[c][c][c]c([c]1)[C][C]N=O;137.0798:[c]([c][c])[c][c][N]C([C])([C])[O];205.0977:[c]1[c][c]c2c([c]1)[N]C([C])([C])O[C]2[C]N=O;209.1159:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N][c][c][c][c][c];238.1241:[c]1[c][c][c]c([c]1)[C][C][C]2[N]c3[c][c][c][c]c3[C]O2;283.144:[c]1[c][c][c]c([c]1)[C][C]([C]2c3[c][c][c][c]c3[N][C]([C])O2)N=O;284.1511:[c]1[c][c]c2c([c]1)[N]C3([C])[C][C](c([c][c])[c][c])[C]([C]2O3)N=O 310.131742436 CNP0059371 C18H18N2O3 91.0546:[C7H6]+H+;103.0533:[C8H8-H]+;107.0491:[C7H5O+H]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H10N]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H10NO]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C15H16N-H]+;238.1241:[C16H14NO+H]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA YIKIVCPEROTXPQ 220.70283116864604 91.0546_279.1;103.0533_107.2;107.0491_763.9;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0059371 0.4139810143745447
0.6541182542136121 InChI=1S/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20) 2032.0;708.0;1392.0;1529.0;1572.0;708.0;2032.0;708.0;808.0 2 85.0395:c([c])([c]O[C])o;107.0491:[c]1[c][c]c([c][c]1)O[C];119.0501:c1([C])c([C])nc([c][c]1)[N];120.0808:[C]1[C][C]([C])[C][c]c1n[c];121.0832:[C]1[C][C][C][c]c1n[c][N];205.0977:[C]1[C][C]([C])[C]c2c1nc(c([c]2)c(=O)o)[N];209.1159:[c]([c])c(c1c2[C][C]([C])[C][C]c2nc([c]1)[N])[c];283.144:[c]1[c][c]c(c(c1c2c3[C][C]([C])[C][C]c3nc([c]2)[N])o)O[C];284.1511:[c]1[c][c]c(c(c1c2c3[C][C]([C])[C][C]c3nc([c]2)[N])o)O[C] 310.131742436 CNP0375464 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C7H6O]+H+;119.0501:[C7H6N2]+H+;120.0808:[C8H9N]+H+;121.0832:[C7H9N2]+;205.0977:[C11H12N2O2]+H+;209.1159:[C14H14N2-H]+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA UIZDRDNLLBBVDN 210.11854008162203 85.0395_110.2;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0375464 0.4018424804589282
0.6479964145298345 InChI=1S/C15H22N2O3S/c18-14-11(17-10-4-1-2-5-10)9-20-12(14)8-16-15(19)13-6-3-7-21-13/h3,6-7,10-12,14,17-18H,1-2,4-5,8-9H2,(H,16,19) 753.0;1213.0;753.0;1248.0;1256.0;1268.0;1168.0;1168.0;1068.0;708.0;1285.0;1616.0;2128.0 2 85.0395:[C]1[C]O[C][C]1[O];91.0546:[C]([C][N])([C][O])[O];103.0533:[C]1([C]O[C][C]1[O])[N];113.0352:[c]1[c][c]sc1[C][N];119.0501:[C]([C][N][C]=O)([C][O])[O];120.0808:[C]1[C][C][C]([C]1)[N][C]([C])[C];121.0832:[C]1[C][C][C]([C]1)[N][C]([C])[C];136.076:[C]1[C][C][C]([C]1)[N][C]([C][O])[C];137.0798:[C]1[C][C][C]([C]1)[N][C]([C][O])[C];209.1159:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N][C]=O)[C]2;238.1241:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N]C([c])=O)[C]2[O];283.144:[C]([C])[C]([C])[N][C]([C])[C]([C][C][N]C(c1[c][c][c]s1)=O)[O];284.1511:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N][C]c([c][c])s)[C]2[O] 310.135113564 CNP0276914 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C3H6NO2+2H]+H+;103.0533:[C4H7NO2+H]+H+;113.0352:[C5H4NS+2H]+H+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H12N-2H]+;121.0832:[C8H12N-H]+;136.076:[C8H11NO-H]+;137.0798:[C8H11NO]+;209.1159:[C11H17N2O2]+;238.1241:[C12H19N2O3-H]+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA LWVLDTIPAXVRJG 208.15205770831557 85.0395_110.2;91.0546_279.1;103.0533_107.2;113.0352_136.6;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0276914 0.4018307529679388
0.6411469515546475 InChI=1S/C15H19FN2O4/c16-10-3-1-9(2-4-10)15(20)17-5-13-14(19)12(8-22-13)18-11-6-21-7-11/h1-4,11-14,18-19H,5-8H2,(H,17,20) 753.0;1213.0;753.0;989.0;1529.0;1629.0;1256.0;1032.0;2132.0;1380.0;865.0;1628.0;2144.0 2 85.0395:[C]1[C]O[C][C]1[O];91.0546:[C]([C][N])([C][O])[O];103.0533:[C]1([C]O[C][C]1[O])[N];107.0491:[c]1[c]c([c][c][c]1)[C]=O;113.0352:[c]([c][c]C([N])=O)[c]F;114.043:[c]([c][c]C([N])=O)[c]F;119.0501:[C]([C][N][C]=O)([C][O])[O];136.076:[c]1[c]c([c][c][c]1)C([N][C])=O;137.0798:[c][c]c([c][c])C([N][C][C])=O;209.1159:[c]1[c]c([c][c][c]1)C([N][C][C]([C][O])O[C])=O;238.1241:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N])=O;283.144:[c]1[c]c([c][c]c1F)C([N][C][C][C]([C]([C])[N][C][C][O])[O])=O;284.1511:[c]([c][c]C([N][C][C]1[C]([C]([C]O1)[N][C]([C])[C])[O])=O)c([c])F 310.132885308 CNP0291691 C15H19FN2O4 85.0395:[C4H6O2-H]+;91.0546:[C3H6NO2+2H]+H+;103.0533:[C4H7NO2+H]+H+;107.0491:[C7H4O+2H]+H+;113.0352:[C5H3FNO]+H+;114.043:[C5H3FNO+H]+H+;119.0501:[C4H6NO3+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H8NO+2H]+H+;209.1159:[C11H12NO3+2H]+H+;238.1241:[C12H12FN2O2+2H]+H+;283.144:[C14H17FN2O3+2H]+H+;284.1511:[C14H18FN2O3+2H]+H+ UHFFFAOYSA XMSZYHSAQPBRBR 205.95184520634277 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;136.076_999.0;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0291691 0.40514585026708594
0.6360761178906257 InChI=1S/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20) 677.0;348.0;653.0;853.0;1837.0;1837.0;1529.0;1529.0;1191.0;1496.0;2067.0;2167.0 2 85.0395:[C][C][C]C(=O)[O];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N]C(=[N])[O])(=O)[O];120.0808:[c]([c])c([c][c])[C][C][C][N];121.0832:[c]([c])c([c][c])[C][C][C][N];136.076:[c]([c])c([c])[C][C][C]N=[C][O];137.0798:[c]([c])c([c])[C][C][C]N=[C][O];205.0977:[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];238.1241:[c]([c])c([c])[C][C][C]N=C([N][C]([C][C])C(=O)[O])[O];283.144:[c]([c])c([c][c])[C][C][C]N=C([N][C]([C][C]S[C])[C][O])[O];284.1511:[c]([c])c([c][c])[C][C][C]N=C([N][C]([C][C]S[C])[C][O])[O] 310.135113564 CNP0154981 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H7]+;103.0533:[C4H9NS]+;119.0501:[C3H4N2O3+2H]+H+;120.0808:[C8H10N]+;121.0832:[C8H10N]+H+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C8H15N2O2S+H]+H+;238.1241:[C12H17N2O3]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA HYOMPMWOJFOEAJ 204.322971283902 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0154981 0.42464782186857136
0.6220443082335275 InChI=1S/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23) 958.0;653.0;753.0;765.0;653.0;753.0;1556.0;1529.0;1213.0;1596.0;2167.0 2 85.0395:[C]([C])(C(=[N])[O])[N];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c]c([C])c([c]1)[C];119.0501:[c]1[c][c][c]c([c]1)[C][C]=O;120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0832:[c]1[c][c]c([C])c([c]1)[C][N];136.076:[c]1[c][c][c]c([c]1)[C]([C][O])[N];137.0798:c1([c])[C][C](C(=[N])[O])[N][C][c]1;205.0977:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]([C])[N];283.144:[c]1[c][c][c]c([c]1)[C]([C][O])N=C([C]([C]c2[c][c][c][c][c]2)[N])[O];284.1511:[c]1[c][c]c2[C][C](C(=N[C](c([c][c])[c][c])[C][O])[O])[N][C]c2[c]1 310.131742436 CNP0387918 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H6]+H+;103.0533:[C8H8-H]+;119.0501:[C8H5O+H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H8N2O]+H+;205.0977:[C11H10N2O2+2H]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA LBNIQBXQCYMKOO 199.8156160146362 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0387918 0.4434911325587228
0.6200136492734605 InChI=1S/C14H14N8O/c15-11-9(7-16-8-19-11)12-20-13(23-21-12)10-3-1-6-22(10)14-17-4-2-5-18-14/h2,4-5,7-8,10H,1,3,6H2,(H2,15,16,19) 653.0;2473.0;1101.0;1573.0;653.0;1670.0;753.0;1423.0;1731.0 2 107.0491:[c]1[c][c]nc(n1)[N][C];113.0352:c([c]-c([n])no)(=[N])[n];119.0501:[c]1[c][c]nc(n1)[N][C][C];121.0832:[C]1[C][C]N([C]1)[c]n[c][c];136.076:[C][C][C][N]c1n[c][c][c]n1;137.0798:[C]([C][C])[C]c1nc(-[c])no1;205.0977:[C]([C])[C]c1nc(-c2[c]n[c]nc2=[N])no1;283.144:[C]1[C][C]N([C]1c2nc(-c([c]n[c])[c])no2)c3n[c][c][c]n3;284.1511:[C]1[C][C]N([C]1c2nc(-c([c])[c]n[c])no2)c3n[c][c][c]n3 310.129057068 CNP0229483 C14H14N8O 107.0491:[C5H5N3]+;113.0352:[C3H2N4O+2H]+H+;119.0501:[C6H6N3-H]+;121.0832:[C7H9N2]+;136.076:[C7H9N3]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C9H9N5O+H]+H+;283.144:[C14H12N6O+2H]+H+;284.1511:[C14H13N6O+2H]+H+ UHFFFAOYSA KEUKSLVWIXHEGP 199.16331944082188 107.0491_763.9;113.0352_136.6;119.0501_142.5;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0229483 0.38836763881356356
0.6129801125012225 InChI=1S/C18H18N2O3/c1-3-11-8-12(16(22)9-15(11)21)17(23)10-18-19-13-6-4-5-7-14(13)20(18)2/h4-9,21-22H,3,10H2,1-2H3 1672.0;1572.0;1774.0;708.0;1774.0;1326.0;2550.0;1772.0;1786.0;2550.0;1324.0;2167.0 2 85.0395:c([c][c][O])([c])[O];107.0491:c1([c])[c]n([C])c([C])n1;114.043:[c]1[c][c]c([c][c]1)n[c][C];119.0501:[C]([C])c1[c][c]c([c][c]1)[O];120.0808:[c]1[c][c][c]c([c]1)n([C])[c];121.0832:[c]1[c][c]c(c([c]1)n[C])[n];136.076:[C]([C])[c][c][c]C([C][c][n])=O;137.0798:c1([c])[c]n([C])c([C][C]=O)n1;205.0977:[C]([C])c1[c]c(c([c][c]1)[O])C([C][c]n[C])=O;209.1159:[C]([C])[c]c([c]c([c]C([C][c]n[C])=O)[O])[O];283.144:[C]([C])[c][c]c(c([c])[O])C([C]c1nc2[c][c][c][c]c2n1[C])=O;284.1511:[C]([C])c1[c]c(c([c]c1[O])[O])[C][C]c2nc([c])c([c][c])n2[C] 310.131742436 CNP0423147 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C6H6N2]+H+;114.043:[C8H6N-2H]+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C7H7N2+H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C11H13NO3+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA KAIMAPGPSLRDDN 196.9039780011463 85.0395_110.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0423147 0.3920051814720545
0.5620685993002942 InChI=1S/C15H22N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-15-6-4-3-5-14(15)16-12(2)18/h7-10,14-15,17H,3-6H2,1-2H3,(H,16,18) 272.0;865.0;765.0;832.0;927.0;1418.0;1946.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;120.0808:[C]1[C][C][C]([C][C]1)N=[C][C];121.0832:[C]1[C][C][C]([C][C]1)N=[C][C];205.0977:[C]1[C][C][C]([C]([C]1)[N][S](=O)=O)N=[C][C];238.1241:[C]1[C][C][C][C]([C]1)[N]S(c2[c][c]c([C])[c][c]2)=O;283.144:[C]([C])[C]([C]([C])N=C([C])[O])[N]S(c1[c][c]c([C])[c][c]1)=O;284.1511:[C]1[C][C][C]([C]([C]1)[N]S(c([c])[c][c][c][C])=O)N=C([C])[O] 310.135113564 CNP0053500 C15H22N2O3S 91.0546:[C7H7]+;120.0808:[C8H12N-2H]+;121.0832:[C8H12N-H]+;205.0977:[C8H14N2O2S+2H]+H+;238.1241:[C13H18NOS+H]+H+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA LIHUGFNJDOYCSB 180.5499735711891 91.0546_279.1;120.0808_910.9;121.0832_66.1;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 7 16 479 479_CNP0053500 0.3863748422136117
0.5569920661880706 InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17) 1572.0;1584.0;753.0;653.0;708.0;348.0;613.0;1324.0;2167.0 2 85.0395:c([C])([c][O])[c][O];107.0491:[C]([C])c([c][c])c([c])[O];113.0352:C([C][N]C(=[N])[N])(=[N])[O];114.043:C([C][N]C(=[N])[N])(=[N])[O];119.0501:[C]([C])c1[c][c][c][c]c1[O];209.1159:[C]([C])c1c([c]c([c]c1[O])[C][N]C(=[N])[N])[O];238.1241:[C]([C])c1c([c]c([c]c1[O])[C]([C][O])[N]C(=[N])[N])[O];283.144:[C]([C])[c]c([c]c([c])[C](C(=N[C]C(=O)[O])[O])[N]C(=[N])[N])[O];284.1511:[C]([C])c([c][O])c([c][c][C](C(=N[C][C][O])[O])[N]C(=[N])[N])[O] 310.127719676 CNP0226043 C13H18N4O5 85.0395:[C4H4O2]+H+;107.0491:[C7H7O]+;113.0352:[C3H6N4O-H]+;114.043:[C3H6N4O]+;119.0501:[C8H7O]+;209.1159:[C10H14N3O2]+H+;238.1241:[C11H15N3O3]+H+;283.144:[C12H17N4O4+H]+H+;284.1511:[C12H17N4O4+2H]+H+ UHFFFAOYSA SYZOREHQSLMKDW 178.91926884869395 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0226043 0.40155771949027236
0.5557909097611191 InChI=1S/C18H18N2O3/c1-3-22-14-6-7-16-15(9-14)17(12(2)23-16)18(21)20-11-13-5-4-8-19-10-13/h4-10H,3,11H2,1-2H3,(H,20,21) 1968.0;613.0;808.0;2650.0;448.0;613.0;1772.0;2579.0;2679.0 2 85.0395:c([C])([c][C][O])o;107.0491:[c]1[c][c]n[c]c1[C][N];119.0501:[c]1[c][c]n[c]c1[C]N=[C];136.076:[c]([c][c])c([c])[C]N=C([c])[O];137.0798:[c]1[c][c]n[c]c1[C]N=[C][O];205.0977:[C]([C])Oc1[c][c]c2c([c]1)c(c([C])o2)[C][O];209.1159:[C]([C])O[c][c]c1[c]oc([C])c1C(=N[C])[O];283.144:[C]([C])Oc([c][c])[c][c]c([c][C])C(=N[C]c([c])[c]n[c][c])[O];284.1511:[C]([C])Oc([c][c])[c][c]c([c][C])C(=N[C]c([c])[c]n[c][c])[O] 310.131742436 CNP0037600 C18H18N2O3 85.0395:[C4H4O2]+H+;107.0491:[C6H6N2]+H+;119.0501:[C7H5N2+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C12H12O3]+H+;209.1159:[C11H12NO3+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA QSQRQVMENMUQQT 178.53342847011572 85.0395_110.2;107.0491_763.9;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0037600 0.37572983776575575
0.5197442019892249 InChI=1S/C18H18N2O3/c1-23-17-14(21)9-11-6-7-20(18(19)22)13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,21H,6-8H2,1H3,(H2,19,22) 753.0;696.0;1613.0;2448.0;2020.0;1920.0;2448.0;1877.0;1256.0;1684.0;1529.0;1324.0 2 85.0395:[C]([C])[N]C(=[N])[O];91.0546:[c]1[c][c]c([C])[c][c]1;103.0533:[c]([c])c([C][C])[c][c][c];107.0491:[c]([c])[c][c]-[c][c]O[C];113.0352:[c]1[c][c]c([C])c([c]1)-[c][c];114.043:[c]1[c][c]c([C])c([c]1)-[c][c];119.0501:[c]([c][c])[c][c]-[c][c]O[C];137.0798:[c][c][c][c][C][C][N]C(=[N])[O];205.0977:[C]1[C]c2[c]c([c][c]c2[C]([C])N1C(=[N])[O])[O];209.1159:[c]1[c][c]c2[C][C]3c([c][C][C]N3[C]=[N])[c]-c2[c]1;238.1241:[c]1[c][c]c2[C][C]3c(c([C][C][N]3)[c])c(-c2[c]1)[c]O[C];283.144:[c]1[c][c]c2[C][C]3c(c([C][C]N3C(=[N])[O])[c])c(-c2[c]1)[c]O[C] 310.131742436 CNP0109856 C18H18N2O3 85.0395:[C3H6N2O-H]+;91.0546:[C7H6]+H+;103.0533:[C8H7]+;107.0491:[C7H6O]+H+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;137.0798:[C7H8N2O]+H+;205.0977:[C11H10N2O2+2H]+H+;209.1159:[C14H11N2+H]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H17N2O2+H]+H+ UHFFFAOYSA REIOFFRKHKBYPU 166.95435761711695 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1 12 16 479 479_CNP0109856 0.37406835456416293
0.5009772009995968 InChI=1S/C18H18N2O3/c1-3-17(21)13-9-5-7-11-15(13)19-20(23)16-12-8-6-10-14(16)18(22)4-2/h5-12H,3-4H2,1-2H3 1729.0;2067.0;2167.0;853.0;653.0;1733.0;1833.0;2648.0;1931.0;2031.0 2 85.0395:[c]([c])[c]N=[N]=O;91.0546:[C]([C])[C][c][c][c][c];103.0533:[C]([C])[C][c][c][c][c][c];107.0491:[c]1[c][c]c([c][c]1)[C]=O;119.0501:[c]1[c][c]c([c][c]1)C([C])=O;136.076:[C]([C])C(c([c])c([c][c])[N])=O;137.0798:[C]([C])C(c([c])c([c][c])[N])=O;205.0977:[C]([C])C([c]c([c])N=N([c][c][c][c][c])=O)=O;283.144:[C]([C])C(c([c])c([c][c])N=Nc1[c][c][c][c]c1C([C][C])=O)=O;284.1511:[C]([C])C(c([c])c([c][c])N=Nc1[c][c][c][c]c1C([C][C])=O)=O 310.131742436 CNP0206117 C18H18N2O3 85.0395:[C3H2N2O+2H]+H+;91.0546:[C7H8-H]+;103.0533:[C8H9-2H]+;107.0491:[C7H4O+2H]+H+;119.0501:[C8H6O]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H10N2O2+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA DPXJYAWYCMRCDO 160.92594482745753 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 10 16 479 479_CNP0206117 0.36401960864421895
0.4817204288442051 InChI=1S/C15H22N2O3S/c1-11(2)7-8-17-9-12-14(10-17)20-13-5-3-4-6-15(13)21(18,19)16-12/h3-6,11-12,14,16H,7-10H2,1-2H3 1680.0;1273.0;1516.0;1080.0;1375.0;1946.0 2 107.0491:[c]([c])c([c][c][c])O[C];119.0501:[c]1[c][c]c([c][c]1)O[C][C];136.076:[c]1[c][c]c([c][c]1)O[C][C][N];205.0977:[C]([C][C][C])N1[C][C]([C][C]1)[N][S](=O)=O;283.144:[c]1[c][c]c2c([c]1)S([N][C][C]([C][N][C][C][C]([C])[C])O2)=O;284.1511:[c]([c])c1c([c])O[C]2[C]N([C][C][C]([C])[C])[C][C]2[N]S1=O 310.135113564 CNP0247379 C15H22N2O3S 107.0491:[C7H5O+H]+H+;119.0501:[C8H6O]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C8H15N2O2S+H]+H+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA RRSCDDUFESNLJF 154.74020574142682 107.0491_763.9;119.0501_142.5;136.076_999.0;205.0977_249.8;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0247379 0.35904643791909113
0.4740555314387227 InChI=1S/C18H18N2O3/c1-11-7-14-15(8-12(11)2)20(10-19-14)18(21)13-5-6-16(22-3)17(9-13)23-4/h5-10H,1-4H3 1324.0;1674.0;1326.0;808.0;1774.0;1529.0;1326.0;1729.0;1967.0;2067.0;2167.0 2 85.0395:[c]([c]O[C])O[C];91.0546:[c]1[c][c][c][c]c1[C];103.0533:c1([C])[c][c][c][c]c1[C];107.0491:[c]1[c][c][c]c([c]1)O[C];114.043:[c]1[c]c([c][c]c1[C])n[c];119.0501:[c]([C])[c]c1c([c])n[c]n1;120.0808:c1([C])[c]c([c][c]c1[C])[n];121.0832:[c]([C])[c]c1c([c])n[c]n1;209.1159:[c][c]c([c])[C]n1[c]nc2[c]c([C])c([C])[c]c21;283.144:c1([C])[c]c2c([c]c1[C])n([c]n2)[C][c][c]c(c([c])O[C])O[C];284.1511:c1([C])[c]c2c([c]c1[C])n([c]n2)[C][c][c]c(c([c])O[C])O[C] 310.131742436 CNP0010902 C18H18N2O3 85.0395:[C4H6O2-H]+;91.0546:[C7H5+H]+H+;103.0533:[C8H8-H]+;107.0491:[C7H5O+H]+H+;114.043:[C8H6N-2H]+;119.0501:[C7H6N2]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C7H6N2+2H]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA BNLXHXQRTLKOIL 152.2780560577254 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;209.1159_69.0;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0010902 0.3544134709674236
0.4604873504055839 InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21) 613.0;1061.0;613.0;1772.0;2067.0;2167.0 2 107.0491:[c]1[c][c][c]c([c]1)[C][O];119.0501:[c]1[c]c([c][c]n1)[C]=[C][N];205.0977:[C]([C])[C]OC(C(=[C]c1[c][c]n[c][c]1)[N])=O;209.1159:[C]([C])[C]OC(C(=[C])N=C(c([c][c])[c])[O])=O;283.144:[C]([C])[C]O[C]C(=[C]c1[c][c]n[c][c]1)N=C(c([c][c])[c][c])[O];284.1511:[C]([C])[C]O[C]C(=[C]c1[c][c]n[c][c]1)N=C(c([c][c])[c][c])[O] 310.131742436 CNP0070446 C18H18N2O3 107.0491:[C7H6O]+H+;119.0501:[C7H5N2+H]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C11H12NO3+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA XTGQAMBIEGIKFK 147.91962947066477 107.0491_763.9;119.0501_142.5;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0070446 0.35846353708316075
0.4463630169038686 InChI=1S/C23H18O/c24-23-14-8-7-13-20(23)19-15-21(17-9-3-1-4-10-17)22(16-19)18-11-5-2-6-12-18/h1-15,24H,16H2 1060.0;960.0;1060.0;1156.0;1056.0;696.0;960.0;1324.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c][c]c([C])c([c]1)[O];113.0352:[c]1[c][c]c(C(=[C])[C])[c][c]1;114.043:[c]1[c][c]c(C(=[C])[C])[c][c]1;119.0501:[c]1[c][c]c([C]=[C])c([c]1)[O];205.0977:[c]1[c][c][c]c([c]1)C([C])=C([C])c2[c][c][c][c][c]2;283.144:[c]1[c][c][c]c([c]1)C=2[C]=C([C]C2c3[c][c][c][c][c]3)[c][c][c][c][c] 310.135765196 CNP0053470 C23H18O 91.0546:[C7H5+H]+H+;103.0533:[C8H7]+;107.0491:[C7H5O+H]+H+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H6O]+H+;205.0977:[C16H13]+;283.144:[C22H17+H]+H+ UHFFFAOYSA RROPMMNCCLYNQX 143.3825533137331 91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;205.0977_249.8;283.144_235.1 8 16 479 479_CNP0053470 0.3570900193407998
0.3887564731882569 InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/p-1 753.0;1161.0;1572.0;1672.0;1572.0;1684.0;1784.0 2 85.0395:[C]([C])[C]C(=O)[O];103.0533:[C]([C])[C](C(=O)[O])[N];136.076:[C]([C])([C])[C]N=C(c([c])[c])[O-];137.0798:[C]([C])([C])[C]N=C(c([c])[c])[O-];209.1159:[C]([C])([C])[C]N=C([c][c]c([c]O[C])O[C])[O-];283.144:[C]([C])([C])[C](C(=O)[O])N=[C][c][c]c(c([c]O[C])O[C])O[C];284.1511:[C]([C])([C])[C](C(=O)[O])N=[C][c][c]c(c([c]O[C])O[C])O[C] 310.12961093991 CNP0210743 C15H20NO6- 85.0395:[C4H6O2-H]+;103.0533:[C4H6NO2+2H]+H+;136.076:[C8H9NO]+H+;137.0798:[C8H9NO+H]+H+;209.1159:[C11H14NO3]+H+;283.144:[C14H19NO5+H]+H+;284.1511:[C14H19NO5+2H]+H+ UHFFFAOYSA QTUHHHIOMGXNRY 124.87794380818691 85.0395_110.2;103.0533_107.2;136.076_999.0;137.0798_69.0;209.1159_69.0;283.144_235.1;284.1511_83.7 7 16 479 479_CNP0210743 0.35993547350017335
0.3401772977208372 InChI=1S/C13H18N4O5/c1-8(2)15(9(3)4)13(18)14-10-5-11(16(19)20)7-12(6-10)17(21)22/h5-9H,1-4H3,(H,14,18) 2037.0;1629.0;1584.0;1324.0;1931.0;2031.0 2 113.0352:[c]([c]c([c])N(=O)=O)[N];137.0798:[C]([C])([C])[N]C(=Nc([c])[c])[O];209.1159:[C]([C])([C])N([C]([C])[C])[C]=N[c][c][c]N(=O)=O;238.1241:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c])N(=O)=O)[O];283.144:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c][c]N=O)N(=O)=O)[O];284.1511:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c][c]N=O)N(=O)=O)[O] 310.127719676 CNP0029251 C13H18N4O5 113.0352:[C4H2N2O2+2H]+H+;137.0798:[C7H10N2O-H]+;209.1159:[C10H14N3O2]+H+;238.1241:[C11H17N3O3-H]+;283.144:[C12H17N4O4+H]+H+;284.1511:[C12H17N4O4+2H]+H+ UHFFFAOYSA SCVJDCMZAHYPFG 109.27314244110904 113.0352_136.6;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0029251 0.3200818970249294
0.2594883489406461 InChI=1S/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22) 961.0;796.0;796.0;696.0;1244.0;1144.0;1244.0;1144.0 2 85.0395:[C]([C])(C(=[N])[O])[N];103.0533:C([C])(=N[C][C][O])[O];113.0352:[C]([C])(C(=[N])[O])N=[C][O];114.043:[C]([C])(C(=[N])[O])N=[C][O];119.0501:[C]([C]N=[C][O])([C][O])[O];137.0798:C([C][C]N=C(C(=[C])[C])[O])#N;209.1159:C([C][C]N=C(C(=[C][C]N=C([C])[O])[C])[O])#N;238.1241:C([C][C]N=C(C(=[C][C]([C][O])N=C([C])[O])[C])[O])#N 310.127719676 CNP0142302 C13H18N4O5 85.0395:[C3H5N2O]+;103.0533:[C4H7NO2+H]+H+;113.0352:[C4H6N2O2-H]+;114.043:[C4H6N2O2]+;119.0501:[C4H6NO3+2H]+H+;137.0798:[C7H7N2O+H]+H+;209.1159:[C10H12N3O2+2H]+H+;238.1241:[C11H14N3O3+H]+H+ UHFFFAOYSA IPSRBTYJZCEHAK 83.35390840475408 85.0395_110.2;103.0533_107.2;113.0352_136.6;114.043_249.8;119.0501_142.5;137.0798_69.0;209.1159_69.0;238.1241_92.6 8 16 479 479_CNP0142302 0.3192379923469367
1.0 InChI=1S/C16H19N3O2/c1-10(2)14-15(20)19(16(21)18-14)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,21) 1573.0;1934.0;896.0;448.0;1001.0;348.0;348.0;448.0;305.0;305.0;610.0;2344.0;2077.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:[C]([C]c1[c]n[c][c]1)[N];115.0548:C1([C]N=C(N1[C])[O])=O;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C])([C])[C]N=C([N][C])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]([C])([C])[C]1C([N]C(=N1)[O])=O;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1;175.0275:[C]([C]c1[c]n[c][c]1)N([C]=O)C(=[N])[O] 285.147726848 CNP0380082 C16H19N3O2 103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C4H4N2O2+2H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H11N2O]+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+;170.0588:[C11H10NO-2H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA SCVJAFKUKFRWDZ 117.07590822723508 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 13 14 491 491_CNP0380082 0.9362070339333491
0.9801111681524602 InChI=1S/C16H19N3O2/c20-15-13(5-3-8-17-15)16(21)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,19H,3,5,7-9H2,(H,17,20)(H,18,21) 1573.0;1937.0;1058.0;448.0;1309.0;348.0;348.0;448.0;305.0;305.0;613.0;1774.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:[C]([C]c1[c]n[c][c]1)[N];115.0548:[C]([C])(C(=[N])[O])C(=[N])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C][C][N])[C]C(=N[C])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]1[C][C]N=C([C]1C(=[N])[O])[O];144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1 285.147726848 CNP0380601 C16H19N3O2 103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C4H5N2O2+H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H10N2O]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA FKXAJNOFYUIVAW 114.7474051751056 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0380601 1.0
0.9726476762629684 InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20) 1278.0;1573.0;2185.0;896.0;448.0;1213.0;348.0;348.0;448.0;653.0;653.0;1061.0;1936.0;2077.0 2 95.0507:[C]([C])([C])[C]([C]=[N])[N];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([C][C][N])[c]n[c][c]1;115.0548:C=1([C]N=C([C]N1)[O])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C])([C])[C](C(=[N])[O])N=[C];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]([C])([C])[C](C(=[N])[O])N=[C][O];144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;175.0275:c1([C][C](C(=[N])[O])N=[C][O])[c]n[c][c]1 285.147726848 CNP0202401 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H5N2]+;115.0548:[C4H4N2O2+2H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H8N2O+2H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H10N2O2]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C11H9NO-H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA WNWCQIPRIITCPM 113.87361008359674 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 14 14 491 491_CNP0202401 0.9814623292955534
0.9596057075721928 InChI=1S/C16H19N3O2/c1-18-14-8-19(9-15(14)21-10-16(18)20)7-11-6-17-13-5-3-2-4-12(11)13/h2-6,14-15,17H,7-10H2,1H3 1170.0;1530.0;1834.0;796.0;448.0;958.0;305.0;305.0;405.0;710.0;610.0;653.0 2 95.0507:[C]1([C][N][C][C]1)[N][C];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([c]n[c]c1[c])[C][N];115.0548:[C]1[C]N([C])C([C]O1)=O;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1([C][N][C][C]1O[C])[N][C];130.0649:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0688:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0812:[c]1[c][c]c2c([c]nc2[c]1)[C];142.0649:[C]12[C][N][C][C]1O[C]C([N]2)=O;144.0801:[c]1[c][c]c2c([c]nc2[c]1)[C][N];159.0904:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C] 285.147726848 CNP0003728 C16H19N3O2 95.0507:[C5H9N2-2H]+;103.0545:[C8H6]+H+;105.0448:[C6H5N2]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H11N2O]+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA ABAKVXBVKOEXNX 112.346709754053 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 12 14 491 491_CNP0003728 0.7236352683411588
0.9499120783874344 InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) 1161.0;653.0;448.0;1061.0;348.0;348.0;448.0;753.0;653.0;1061.0;1118.0 2 103.0545:C([C])(=N[C][C][O])[O];115.0548:C([C])(=N[C]C(=[N])[O])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1[C][C]1N=C([C]([C])[N])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1 285.147726848 CNP0042094 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;115.0548:[C4H6N2O2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C10H9N-H]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA YWFCOKHWFVFELC 111.21181931322938 103.0545_50.8;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 11 14 491 491_CNP0042094 0.9374917856264325
0.9395192574513151 InChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20) 1421.0;1530.0;1934.0;753.0;853.0;1125.0;348.0;348.0;448.0;305.0;305.0;610.0 2 95.0507:[C]1([C]N([C])[C][C]1)[N];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([c]n([C])[c][c]1)[C][N];115.0548:[C]1([C])[C]N=C([C]O1)[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1([C][N][C][C]1)N=C([C])[O];130.0649:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0688:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0812:[c]1[c][c]c2[c][c]n([C])c2[c]1;142.0649:[C]12[C][N][C][C]1O[C]C(=N2)[O];144.0801:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];159.0904:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N] 285.147726848 CNP0004542 C16H19N3O2 95.0507:[C5H8N2-H]+;103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H5N+2H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA YOBPDFDNWURSCF 109.99507036309024 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 12 14 491 491_CNP0004542 0.7190964361519774
0.7834268329302807 InChI=1S/C16H19N3O2/c1-12-10-15(13-4-2-3-5-14(13)17-12)18-16(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,18,20) 1170.0;1529.0;958.0;960.0;1333.0;796.0;696.0;696.0;613.0;613.0;405.0;696.0 2 103.0545:[C]([C][N][C][C]=O)[O];105.0448:c1([C])[c]c([c][c]n1)=[N];115.0548:[C]([C][N][C][C]=O)O[C];118.0665:[c]1[c][c][c]c([c]1)n[c][C];127.0861:[C][C]N([C][C])[C]C([N])=O;130.0649:[c]1[c][c][c]c([c]1)nc([C])[c];131.0688:[c]1[c][c][c]c([c]1)nc([C])[c];132.0812:[c]1[c][c][c]c([c]1)nc([C])[c];142.0649:[C]1[C]N([C][C]O1)[C]C([N])=O;144.0801:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;159.0904:[c]1[c][c]c2c([c]1)nc([C])[c]c2=[N];170.0588:[c]1[c][c]c2c([c]1)n[c][c]c2=N[C]=O 285.147726848 CNP0320286 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H5N2]+;115.0548:[C5H8NO2]+H+;118.0665:[C8H8N]+;127.0861:[C6H10N2O]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C6H10N2O2]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H6N2O]+ UHFFFAOYSA DBLGOEYZJABZMI 91.72040799489896 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0320286 0.6292119254689369
0.6324407813684777 InChI=1S/C16H19N3O2/c1-11-3-5-12(6-4-11)8-19-9-14-13(17-10-18-14)7-15(19)16(20)21-2/h3-6,10,15H,7-9H2,1-2H3,(H,17,18) 653.0;1158.0;1158.0;1001.0;710.0;2036.0;1201.0;1101.0;753.0;2242.0;1201.0;1672.0;2077.0 2 95.0507:c1([C])c([C])n[c]n1;103.0545:[C]([C])(C(=O)O[C])[N];105.0448:c1([C][C])c([C])n[c]n1;115.0548:[C]([C])(C(=O)O[C])[N][C];118.0665:[c]1[c]c([C])[c][c]c1[C][N];127.0861:[c]([C][C]C(=O)O[C])[c][C];130.0649:[c]1[c]c([C])[c][c]c1[C][N][C];131.0688:[c]1[c]c([C])[c][c]c1[C][N][C];132.0812:[c]1[c]c([C])[c][c]c1[C][N][C];142.0649:[c]([C][C]C(=O)O[C])n[c][n];144.0801:[c]1[c]c([C])[c][c]c1[C][N][C][C];159.0904:[c]([c])[C]N1[C]c2c([C][C]1)n[c]n2;170.0588:[c]([c])c([c][c])[C][N][C]c1[c]n[c]n1 285.147726848 CNP0172635 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;118.0665:[C8H9N-H]+;127.0861:[C7H8O2+2H]+H+;130.0649:[C9H10N-2H]+;131.0688:[C9H10N-H]+;132.0812:[C9H11N-H]+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C10H12N-2H]+;159.0904:[C9H10N3-H]+;170.0588:[C10H10N3-2H]+ UHFFFAOYSA RPZABVBHSQRXTN 74.04357887865673 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 13 14 491 491_CNP0172635 0.5743110270143142
0.5949943805056885 InChI=1S/C16H19N3O2/c1-10-2-5-13-14(6-10)19-12(8-21-9-15(19)18-13)7-17-16(20)11-3-4-11/h2,5-6,11-12H,3-4,7-9H2,1H3,(H,17,20) 1213.0;1877.0;1001.0;2022.0;2022.0;1891.0;653.0;1991.0;1674.0;665.0;1101.0;896.0 2 103.0545:[C]([C]N=[C][O])[C][O];105.0448:[c]([C])[c]c1[c]n[c]n1;115.0548:[C]([C]N=[C][O])[C]O[C];118.0665:[c]1[c]c([C])[c][c]c1n[c];127.0861:[C]([C])([C])C(=N[C][C][n])[O];130.0649:[c]1[c]c([C])[c]c([c]1)n[c][C];131.0688:[c]1[c]c([C])[c]c2c1n[c]n2;132.0812:[c]1[c]c([C])[c]c([c]1)n[c][C];142.0649:[C]1([C]N=[C][O])[C]O[C][c]n1;144.0801:[c]1[c]c([C])[c]c2c1nc([C])n2;159.0904:[c]1[c]c([C])[c]c2c1n[c]n2[C][C];170.0588:[c]1[c][c][c]c2c1nc3[C]O[C][C]n23 285.147726848 CNP0070250 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H4N2]+H+;115.0548:[C5H8NO2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C8H6N2]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H8N2O-2H]+ UHFFFAOYSA CGJMKRWNLBEKKN 69.65950748780458 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0070250 0.5599515952827523
0.5936425214376034 InChI=1S/C16H19N3O2/c1-10-3-2-4-13-15(10)18-14-9-21-8-12(19(13)14)7-17-16(20)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,17,20) 1213.0;1877.0;1001.0;2197.0;2286.0;1891.0;653.0;1991.0;1674.0;665.0;1101.0;896.0 2 103.0545:[C]([C]N=[C][O])[C][O];105.0448:c([C])([c])c1[c]n[c]n1;115.0548:[C]([C]N=[C][O])[C]O[C];118.0665:[c]([c][c])c([C])[c]n[c][C];127.0861:[C]1[C][C]1C(=N[C][C][n])[O];130.0649:[c]1[c][c]c([c]c1[C])n[c][C];131.0688:[c]1[c][c]c2c(c1[C])n[c]n2;132.0812:[c]1[c][c]c([c]c1[C])n[c][C];142.0649:[C]1([C]N=[C][O])[C]O[C][c]n1;144.0801:[c]1[c][c]c2c(c1[C])nc([C])n2;159.0904:[c]1[c][c]c2c(c1[C])n[c]n2[C][C];170.0588:[c]1[c][c]c2c([c]1)nc3[C]O[C][C]n23 285.147726848 CNP0313224 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H4N2]+H+;115.0548:[C5H8NO2]+H+;118.0665:[C8H8N]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C8H6N2]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H8N2O-2H]+ UHFFFAOYSA JPXRVDHXOYTJRW 69.50123735961328 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0313224 0.5613915003875787
0.5822021510445071 InChI=1S/C21H19N/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)21(22-19)17-10-6-3-7-11-17/h2-14,20-22H,1H3 1001.0;1877.0;1001.0;796.0;696.0;696.0;1572.0;1572.0 2 103.0545:[c]1[c][c][c]c([c]1)[C][C];115.0548:[c]1[c][c][c]c([c]1)[C][C][c];118.0665:[c]1[c][c][c]c([c]1)[C]([C])[N];130.0649:[c]1[c]c([C])[c]c2c1[N][C][C]2;131.0688:[c]1[c]c([C])[c]c2c1[N][C][C]2;132.0812:[c]1[c]c([C])[c]c2c1[N][C][C]2;142.0649:[c]1[c][c][c]c([c]1)[C]2[C][c][c][N]2;144.0801:[c]1[c]c([C])[c]c2c1[N][C][C]2[c] 285.151749608 CNP0233716 C21H19N 103.0545:[C8H7]+;115.0548:[C9H7]+;118.0665:[C8H8N]+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C10H8N]+;144.0801:[C10H9N]+H+ UHFFFAOYSA ZXBKACYTQXFSBP 68.16184560538557 103.0545_50.8;115.0548_13.4;118.0665_9.1;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0 8 14 491 491_CNP0233716 0.5312337824671352
0.553363034420804 InChI=1S/C16H19N3O2/c20-13-8-14(16-17-15(18-21-16)12-6-7-12)19(10-13)9-11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2 1798.0;2103.0;1625.0;753.0;1804.0;1113.0;1013.0;1001.0;1158.0;1113.0;2052.0 2 95.0507:[C]1[C][C]1c(n[c])[n];105.0448:[C]1[C][C]1c(n[c][C])[n];115.0548:[C]1([C][C]([c]o)[N][C]1)[O];118.0665:[c]1[c][c][c]c([c]1)[C][N][C];127.0861:[C]1([C][C]([c][n])N([C])[C]1)[O];130.0649:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0688:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C][N][C][C];142.0649:[C]([C][C]c1n[c]no1)([C])[O];144.0801:[c]1[c][c][c]c([c]1)[C][N][C][C][C];159.0904:[c]1[c][c][c]c([c]1)[C]N([C])[C][c][n] 285.147726848 CNP0064370 C16H19N3O2 95.0507:[C5H5N2+H]+H+;105.0448:[C6H6N2-H]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H9N-H]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H10N]+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C10H11N-H]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA QSUYOUQCWDKYLV 64.78547983419438 95.0507_12.4;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 11 14 491 491_CNP0064370 0.5431824203159157
0.5214717454942289 InChI=1S/C13H22N2O5/c1-8(11(17)18)14-10(16)9-6-5-7-15(9)20-12(19)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,17,18)/p-1 1158.0;610.0;865.0;1466.0;570.0 2 103.0545:[C]([C])([C])C(=O)O[N];115.0548:C([C])([C])([C])C(=O)O[N];130.0649:[C]1[C][C]N([C]1C(=[N])[O-])[O];159.0904:[C]([C][N]OC(C([C])([C])[C])=O)[O-];170.0588:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O-] 285.14559535191006 CNP0039560 C13H21N2O5- 103.0545:[C4H6NO2+2H]+H+;115.0548:[C5H9NO2]+;130.0649:[C5H7N2O2+2H]+H+;159.0904:[C7H10NO3+2H]+H+;170.0588:[C7H9N2O3]+H+ UHFFFAOYSA UHANBOPCLYDXKQ 61.051778218578434 103.0545_50.8;115.0548_13.4;130.0649_999.0;159.0904_16.4;170.0588_30.5 5 14 491 491_CNP0039560 0.5599701224995457
0.5106860513440212 InChI=1S/C16H19N3O2/c1-2-6-14-17-18-15(21-14)13-9-10-19(11-13)16(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3 1457.0;305.0;1396.0;1496.0;1396.0;1396.0;1700.0;1539.0;2252.0;1772.0 2 95.0507:[C]1[C][C]([C][N]1)[c][n];105.0448:[c]1[c][c][c]c([c]1)[C]=O;118.0665:[c]1[c][c][c]c([c]1)[C][N][C];130.0649:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0688:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C][N][C][C];142.0649:[C]1[C][C]([C]N1[C]=O)c([n])o;144.0801:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];170.0588:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O;175.0275:[C]1[C][C]([C]N1C([c])=O)c2nn[c]o2 285.147726848 CNP0013943 C16H19N3O2 95.0507:[C5H7N2]+;105.0448:[C7H5O]+;118.0665:[C8H7N]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C10H11N-H]+;170.0588:[C11H10NO-2H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA NJNBFTWWQZLDMN 59.78903328008169 95.0507_12.4;105.0448_10.2;118.0665_9.1;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;170.0588_30.5;175.0275_7.5 10 14 491 491_CNP0013943 0.5292095899539603
0.4988998952748197 InChI=1S/C16H19N3O2/c17-12-13-6-2-3-7-14(13)18-15(20)19-10-11-21-16(19)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,20) 1070.0;1937.0;1101.0;1201.0;1001.0;1201.0;1025.0;2020.0 2 103.0545:[C]([C][N]C(=[N])[O])[O];105.0448:[c]([c])c(c([c])C#N)[N];115.0548:[C]1[C]N(C(=[N])[O])[C]O1;130.0649:[C]1[C]N(C(=[N])[O])[C]([C])O1;142.0649:[C]([C])[C]1N([C][C]O1)C(=[N])[O];144.0801:[C]([C])[C]1N([C][C]O1)C(=[N])[O];170.0588:[c]1[c][c]c(C#N)c([c]1)N=[C][N][C][C];175.0275:[C]1[C]N(C(=N[c]c([c])C#N)[O])[C]O1 285.147726848 CNP0025164 C16H19N3O2 103.0545:[C3H5N2O2+H]+H+;105.0448:[C6H3N2+H]+H+;115.0548:[C4H5N2O2+H]+H+;130.0649:[C5H7N2O2+2H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C6H9N2O2+2H]+H+;170.0588:[C10H7N3]+H+;175.0275:[C8H6N3O2-H]+ UHFFFAOYSA SIRWNYOUMDKFCI 58.40915835377199 103.0545_50.8;105.0448_10.2;115.0548_13.4;130.0649_999.0;142.0649_15.1;144.0801_9.0;170.0588_30.5;175.0275_7.5 8 14 491 491_CNP0025164 0.5143552571467788
0.4982164895809212 InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21) 1674.0;696.0;448.0;1061.0;1160.0;1573.0;865.0;1731.0 2 103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0548:[C]([C]N=[C][O])N=[C][O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C]N=C([C]=[C][C])[O])[N];130.0649:[C]([C]N=C([C])[O])N=[C][O];142.0649:[C]([C]N=[C][O])N=C([c][n])[O];144.0801:[c]1[c][c]c2[c]c([C]=[N])nc2[c]1;170.0588:[c]1[c][c]c([c][c]C(=N[C][C])[O])[c][c]1 285.14772684800005 CNP0395369 C16H19N3O2 103.0545:[C8H5+H]+H+;115.0548:[C4H6N2O2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C5H7N2O2+2H]+H+;142.0649:[C5H7N3O2]+H+;144.0801:[C9H5N2+2H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA DMDAYTJRIACGHL 58.32914801147115 103.0545_50.8;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;142.0649_15.1;144.0801_9.0;170.0588_30.5 8 14 491 491_CNP0395369 0.5436555872161356
0.4544814439445347 InChI=1S/C16H19N3O2/c1-9(2)5-6-19-8-17-13-12-7-10(3)11(4)18-15(12)21-14(13)16(19)20/h7-9H,5-6H2,1-4H3 1158.0;2142.0;1101.0;2139.0;2239.0;2339.0;2272.0;2339.0;1761.0;1529.0 2 95.0507:[C]([C][C][C])n[c][n];118.0665:c([C])([c][c][c]n[c])[c][C];127.0861:[C]([C][C][C])n([c][n])c=O;130.0649:c1([C])[c]c([c][c])[c]nc1[C];131.0688:c1([C])[c]c([c][c])[c]nc1[C];132.0812:c1([C])[c]c([c][c])[c]nc1[C];144.0801:[c]([C])c([C])n[c]c([c])[c]n[c];159.0904:c1([C])[c]c(c([c])n[c])[c]nc1[C];170.0588:c1([C])[c]c2c(c([c])oc2nc1[C])[n];175.0275:[c]([C])nc1[c]c2c(c(n[c]n2)=O)o1 285.147726848 CNP0396605 C16H19N3O2 95.0507:[C5H9N2-2H]+;118.0665:[C8H8N]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H7N]+H+;131.0688:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H8N2+2H]+H+;170.0588:[C10H7N2O-H]+;175.0275:[C8H4N3O2]+H+ UHFFFAOYSA AYTPXEWACPRFCK 53.208827822231626 95.0507_12.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 10 14 491 491_CNP0396605 0.5040292905227329
0.4505128312642844 InChI=1S/C16H19N3O2/c20-13-8-14(19(10-13)9-11-6-7-11)16-17-15(18-21-16)12-4-2-1-3-5-12/h1-5,11,13-14,20H,6-10H2 2444.0;1625.0;1904.0;1804.0;1725.0;1798.0;1916.0;1158.0;1731.0;2203.0 2 105.0448:[c]([c])c([c][c])-c([n])[n];115.0548:[C]1([C][C]([c]o)[N][C]1)[O];118.0665:[c]1[c][c][c]c([c]1)-[c]n[c];127.0861:[C]1([C][C]([c][n])N([C])[C]1)[O];130.0649:[C]1([C][C](c([n])o)[N][C]1)[O];131.0688:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0812:[C]1[C][C]1[C]N2[C][C][C][C]2[c];142.0649:[C]([C][C]c1n[c]no1)([C])[O];144.0801:[C]1([C][C](c([n])o[n])[N][C]1)[O];159.0904:[c]1[c][c][c]c([c]1)-c(n[c][C][C])[n] 285.147726848 CNP0012805 C16H19N3O2 105.0448:[C6H4N2]+H+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H5N+2H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C5H7N2O2+2H]+H+;131.0688:[C8H5N2+H]+H+;132.0812:[C9H12N-2H]+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C5H7N3O2+2H]+H+;159.0904:[C10H8N2+2H]+H+ UHFFFAOYSA NEDGEJRAGACATF 52.744198888289205 105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 10 14 491 491_CNP0012805 0.507620973014256
0.2357837211873875 InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20) 305.0;1056.0;1044.0;1256.0;1056.0;1573.0;1073.0;865.0 2 95.0507:[C][C]c1[c]n[c]n1;103.0545:[c]1[c]c([C])[c]c([C])[c]1;105.0448:[c]1[c][c][c][c]c1O[C];115.0548:[c]1[c]c([C][C])[c]c([C])[c]1;118.0665:[c]1[c]c([C][C])[c]c([C])[c]1;127.0861:[C]([C])C(=N[C][C][c][n])[O];159.0904:[c]1[c]c([C][C][C])[c]c2[C][C]Oc12;170.0588:[c]1[c]c([C][C][C]=[N])[c]c2[C][C]Oc12 285.147726848 CNP0401003 C16H19N3O2 95.0507:[C5H7N2]+;103.0545:[C8H7]+;105.0448:[C7H5O]+;115.0548:[C9H9-2H]+;118.0665:[C9H9]+H+;127.0861:[C6H10N2O]+H+;159.0904:[C11H9O+H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA YWVXTYWFZZYILH 27.60459330321056 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;159.0904_16.4;170.0588_30.5 8 14 491 491_CNP0401003 0.45398973762455014
0.2178479483273872 InChI=1S/C16H19N3O2/c1-12(20)21-16-17-15(13-8-4-2-5-9-13)18-19(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3 1718.0;1226.0;1922.0;1922.0;1256.0;1056.0;1574.0 2 95.0507:[C]([C])[C]([C])c([n])[n];105.0448:[c]1[c][c][c]c([c]1)-n[n];131.0688:[c]1[c][c][c]c([c]1)-nn[c][C];144.0801:[c]1[c][c][c]c([c]1)-nn[c][C][C];159.0904:[c]1[c][c][c]c([c]1)-n2[c]nc([C])n2;170.0588:[c]1[c][c][c]c([c]1)-n2[c]nc([C][C])n2;175.0275:[c]1[c][c][c]c([c]1)-n(c([n])O[C]=O)[n] 285.147726848 CNP0029191 C16H19N3O2 95.0507:[C5H7N2]+;105.0448:[C6H5N2]+;131.0688:[C8H6N2]+H+;144.0801:[C9H8N2]+;159.0904:[C9H6N3+2H]+H+;170.0588:[C10H8N3]+;175.0275:[C8H5N3O2]+ UHFFFAOYSA IPJQYXVFNOANDE 25.50474640586864 95.0507_12.4;105.0448_10.2;131.0688_71.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 7 14 491 491_CNP0029191 0.40651915298909524
0.2145318702717344 InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3 710.0;1549.0;2068.0;1473.0;1681.0;1449.0;1013.0 2 95.0507:C(=[C])([C])[C]n[c][n];105.0448:[c]1[c][c]c(n[c])n[c]1;131.0688:C(=[C])([C])[C]n1[c]n[c][c][c]1;144.0801:c1([c][c][c]nc1[C][C]([C])[C])[C];159.0904:c1([c][c]c([n])nc1[C][C]([C])[C])[C];170.0588:C(=[C])([C])[C]n[c]nc1[c][c][c][c]n1;175.0275:c1([c]c2c(n[c]nc2=O)n[c]1)[C][O] 285.147726848 CNP0394726 C16H19N3O2 95.0507:[C5H8N2-H]+;105.0448:[C6H2N2+2H]+H+;131.0688:[C8H8N2-H]+;144.0801:[C10H11N-H]+;159.0904:[C10H11N2]+;170.0588:[C10H9N3-H]+;175.0275:[C8H4N3O2]+H+ UHFFFAOYSA AFVLGCDYSREJFH 25.11651355575069 95.0507_12.4;105.0448_10.2;131.0688_71.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 7 14 491 491_CNP0394726 0.4291976088313228
0.1974623445407345 InChI=1S/C16H19N3O2/c1-19-9-14(18-10-19)13-8-17-16(20)12(13)7-11-5-3-4-6-15(11)21-2/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,17,20) 696.0;1056.0;808.0;2122.0;808.0;908.0 2 95.0507:c1([c]n([C])[c]n1)[C];103.0545:[c]1[c][c]c([C][C])[c][c]1;105.0448:[c]1[c][c]c([C])c([c]1)[O];127.0861:[C]([C]N=[C][O])[c][c]n[C];159.0904:[C]1([C])[C]([C]N=[C]1)c2[c]n([C])[c]n2;170.0588:[c]1[c][c]c([C][C]2[C][C]N=C2[O])[c][c]1 285.147726848 CNP0300216 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C7H6O-H]+;127.0861:[C6H8N2O+2H]+H+;159.0904:[C9H10N3-H]+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA QXOUVDKYWQOWQA 23.11808332778571 95.0507_12.4;103.0545_50.8;105.0448_10.2;127.0861_11.7;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0300216 0.44575328405449255
0.1618507347775357 InChI=1S/C16H19N3O2/c1-16(2,3)14-10-17-12(9-18-14)15(20)19-11-7-5-6-8-13(11)21-4/h5-10H,1-4H3,(H,19,20) 865.0;1073.0;765.0;1585.0;1672.0 2 95.0507:[c]1[c][c][c]c([c]1)[O];144.0801:c1([c]nc([c]n1)C([C])([C])[C])[C];159.0904:c1([c]nc([c]n1)C([C])([C])[C])[C]=[N];170.0588:[c]1[c][c]c([c][c]1)N=C(c([c])n[c])[O];175.0275:c1([c]n[c][c]n1)C(=N[c][c]O[C])[O] 285.147726848 CNP0091262 C16H19N3O2 95.0507:[C6H4O+2H]+H+;144.0801:[C9H9N2-H]+;159.0904:[C9H10N3-H]+;170.0588:[C10H6N2O]+;175.0275:[C8H6N3O2-H]+ UHFFFAOYSA CLXKVFIQQZTGNY 18.94882177132533 95.0507_12.4;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 5 14 491 491_CNP0091262 0.3893236226483516
0.1604722276333023 InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3 696.0;1056.0;1244.0;1044.0;1922.0;2122.0 2 95.0507:c1([c]n([C])[c]n1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0448:c1([c]n([C])[c]n1)[C][C];115.0548:[C]([C]C(N([C])[C])=O)[O];159.0904:[c]1[c][c][c]c([c]1)[C]([C][C][c][c])[O];170.0588:[c]1[c][c][c]c([c]1)[C]([C][C]c([c])[n])[O] 285.147726848 CNP0135417 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;159.0904:[C11H10O]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA UJMVRXMFOYOOMI 18.78743179541648 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0135417 0.4467496471208613
0.1604722276333023 InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3 696.0;1056.0;1244.0;1044.0;1922.0;2122.0 2 95.0507:c1([c]n[c]n1[C])[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0448:c1([c]n[c]n1[C])[C][C];115.0548:[C]([C]C(N([C])[C])=O)[O];159.0904:[c]1[c][c][c]c([c]1)[C]([C][C][c][c])[O];170.0588:[c]1[c][c][c]c([c]1)[C]([C][C][c][c][n])[O] 285.147726848 CNP0177298 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;159.0904:[C11H10O]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA JMYHTFRUOLQZJQ 18.78743179541648 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0177298 0.4414807717920358
0.0522542335686731 InChI=1S/C14H18F3N3/c15-14(16,17)11-6-13(20-12(18)19-11)9-2-7-1-8(4-9)5-10(13)3-7/h6-10H,1-5H2,(H3,18,19,20) 1044.0;1549.0;1492.0 2 95.0507:[C]1=[C][C][N]C(=[N])[N]1;118.0665:[C]1[C][C]2[C][C][C][C]([C]1)[C]2;175.0275:C1(=[C][C]([C])[N]C(=[N])[N]1)C(F)(F)F 285.145282236 CNP0029879 C14H18F3N3 95.0507:[C4H4N3]+H+;118.0665:[C9H12-2H]+;175.0275:[C6H5F3N3-H]+ UHFFFAOYSA RJNNFZUSMUWBSG 6.117711853770486 95.0507_12.4;118.0665_9.1;175.0275_7.5 3 14 491 491_CNP0029879 0.347049694220768
1.0 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1509.0;1001.0;610.0;1421.0;708.0;1213.0;753.0;653.0;1061.0 2 55.0541:[C]([C][C])[C];70.0653:[C]([C][C])[C][N];72.0806:[C]([C][C])[C][N];84.0801:[C]([C])([C])[C][C][N];86.0963:[C]([C])([C])[C][C][N];100.0756:[C]([C][C]C(=[N])[O])[C];101.0601:[C]([C])N=C([C][N])[O];113.0348:[C]([C])(C(=[N])[O])N=[C][O];114.0912:[C]([C])([C])[C][C]C(=[N])[O];136.0762:[C]([C])([C])[C][C]([C][O])N=[C][C];137.0786:[C]1[C][C][C]=N[C]C(=N[C]1)[O];140.1433:[C]([C])[C]N=[C][C][C][C]([C])[C];168.1383:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];169.14:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];185.1647:[C]([C][C])[C]N=C([C]([C][C]([C])[C])[N])[O] 212.15247788 CNP0431172 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H5N2O2]+;114.0912:[C6H11NO]+H+;136.0762:[C8H11NO-H]+;137.0786:[C7H9N2O]+;140.1433:[C9H15N+2H]+H+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA LPEJYDOQHAUJGY 299.64319934624064 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;136.0762_133.2;137.0786_26.1;140.1433_999.0;168.1383_94.4;169.14_45.5;185.1647_327.5 15 29 492 492_CNP0431172 1.0
0.9022089928057364 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) 753.0;1113.0;653.0;958.0;753.0;1058.0;305.0;405.0;1213.0;1596.0;1256.0;1148.0 2 55.0541:[C][C][C][C];70.0653:[C][C][C][C][N];72.0806:[C][C][C][C][N];84.0801:[C]1[C][C][C][N][C]1;86.0963:[C]1[C][C][C][N][C]1;100.0756:[C]([C])N([C][C])[C]=O;114.0912:[C]1[C][C][C][C]N1[C][O];137.0786:[C]1[C][C]([C][C]N1[C]=O)[N][C];140.1433:[C]1[C][C][C]N([C]1)[C]([C])[C][C];141.1468:[C]1[C][C][C]N([C]1)[C]([C])[C][C];169.14:[C]([C])[C][N][C]1[C][C]N([C][C]1)[C]=O;185.1647:[C][C][C][C][N][C]1[C][C]N([C][C]1)[C][O] 212.15247788 CNP0036364 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H7NO+2H]+H+;114.0912:[C6H10NO+H]+H+;137.0786:[C7H10N2O-H]+;140.1433:[C9H17N]+H+;141.1468:[C9H17N+H]+H+;169.14:[C9H14N2O+2H]+H+;185.1647:[C10H18N2O+2H]+H+ UHFFFAOYSA FJWVEDMJFKIJFB 270.3407890832603 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;114.0912_183.2;137.0786_26.1;140.1433_999.0;141.1468_88.8;169.14_45.5;185.1647_327.5 12 29 492 492_CNP0036364 0.8235860216907436
0.8901259982313442 InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15) 1001.0;710.0;610.0;961.0;1061.0;653.0;1058.0;696.0;653.0;665.0;710.0;610.0;653.0;753.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])[C]([C])[C][N];86.0963:[C]([C])[C]([C])[C][N];100.0756:[C]([C])([C])[C][N][C]=O;101.0601:[C]([C])[C][N]C(=[N])[O];113.0348:C1([C]N=C(N1[C])[O])=O;114.0912:[C]([C])[C]([C])[C]N=[C][O];137.0786:[C]([C])[C]([C])[C]1C([N][C]=N1)=O;168.1383:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;169.14:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;185.1647:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O];186.1684:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O] 212.15247788 CNP0401878 C11H20N2O2 55.0541:[C4H7]+;70.0653:[C4H9N-H]+;72.0806:[C4H9N]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H7N2O+H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H20N2O]+H+;186.1684:[C10H20N2O+H]+H+ UHFFFAOYSA VAEXRDCKBGYSJT 266.7202019313061 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5;186.1684_77.7 14 29 492 492_CNP0401878 0.8271994771146817
0.7210301658287172 InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])([C])[C][C][N];86.0963:[C]([C])([C])[C][C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:[C]([C])([C])[C][C]C(=[N])[O];137.0786:[C]([C])([C])[C]1C(=N[C][C]=N1)[O];168.1383:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];169.14:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];185.1647:[C]([C])([C])[C][C]N=C([C]([C]([C])[C])[N])[O] 212.15247788 CNP0105788 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA UPOUGDHEEGKEGS 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0105788 0.932730946578071
0.7210301658287172 InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:C([C])([C])([C])[C][N];86.0963:C([C])([C])([C])[C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:C([C]C([C])([C])[C])(=[N])[O];137.0786:[C]([C])([C])[C]1[C]=N[C]C(=N1)[O];168.1383:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];169.14:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];185.1647:[C]([C])([C])[C]N=C([C](C([C])([C])[C])[N])[O] 212.15247788 CNP0314090 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA VURRRCSZDGSKAF 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0314090 0.9322036860002533
0.7210301658287172 InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])[C]([C])[C][N];86.0963:[C]([C])[C]([C])[C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:[C]([C])[C]([C])[C]C(=[N])[O];137.0786:[C]([C])([C])[C]1[C]=N[C]C(=N1)[O];168.1383:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];169.14:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];185.1647:[C]([C])[C]([C])[C](C(=N[C][C]([C])[C])[O])[N] 212.15247788 CNP0320790 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA XIQXUFYJMBDYSU 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0320790 0.932730946578071
1.0 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14) 1061.0;753.0;653.0;1061.0;1278.0;1366.0;961.0;1266.0;1061.0;1478.0;1170.0;610.0;710.0;1001.0;1001.0;610.0;710.0;1018.0;1421.0;1213.0;448.0;753.0;653.0;348.0;1061.0 2 44.0501:[C]([C])[N];55.0545:[C]([C][C])[C];72.0445:[C]([C])C(=[N])[O];72.0809:[C]([C][C])[C][N];81.0696:[C]([C])([C])[C][C][C];83.0484:[C]([C])[C][C][C][O];84.0811:[C]([C])([C])[C][C][N];85.0407:[C]([C])(C(=[N])[O])[N];86.0966:[C]([C])([C])[C][C][N];97.0663:[C]([C][C][C]=[N])[C][N];98.0967:[C]([C])([C])[C][C][C]=[N];100.0763:[C]([C][C]C(=[N])[O])[C];101.0816:[C]([C][C]C(=[N])[O])[C];113.0362:[C]([C])(C(=[N])[O])N=[C][O];114.0424:[C]([C])(C(=[N])[O])N=[C][O];114.0916:[C]([C])([C])[C][C]C(=[N])[O];115.0937:[C]([C])([C])[C][C]C(=[N])[O];129.1024:[C]([C])([C])[C][C](C(=[N])[O])[N];136.0763:[C]([C])([C])[C][C]([C][O])N=[C][C];140.1436:[C]([C])[C]N=[C][C][C][C]([C])[C];157.0972:[C]1[C][C]C(=N[C]C(=N[C]1)[O])[O];168.1388:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];169.1428:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];170.1026:[C]1[C][C]C(=N[C]([C])C(=N[C]1)[O])[O];185.1649:[C]([C][C])[C]N=C([C]([C][C]([C])[C])[N])[O] 212.15247788 CNP0431172 C11H20N2O2 44.0501:[C2H4N+H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H5NO]+H+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;85.0407:[C3H4N2O]+H+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H5N2O2]+;114.0424:[C4H5N2O2]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;136.0763:[C8H11NO-H]+;140.1436:[C9H15N+2H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA LPEJYDOQHAUJGY 385.9352532264811 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;85.0407_38.4;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;136.0763_43.5;140.1436_999.0;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 25 38 495 495_CNP0431172 0.9848955845847214
0.900013529803137 InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15) 405.0;710.0;610.0;1001.0;348.0;653.0;610.0;753.0;710.0;1453.0;958.0;961.0;1061.0;710.0;1761.0;653.0;753.0;696.0;796.0;653.0;610.0;1058.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];73.0847:[C]([C])([C])[C][N];81.0696:[C]([C])[C]([C])[C][C];83.0484:[C]([C])([C])[C][C]=O;84.0811:[C]([C])[C]([C])[C][N];86.0966:[C]([C])[C]([C])[C][N];97.0663:[C]([C])[C]([C])[C][C]=O;98.0967:[C]([C])[C]([C])[C]([C])[N];100.0763:[C]([C])([C])[C][N][C]=O;101.0816:[C]([C])([C])[C][N][C]=O;113.0362:C1([C]N=C(N1[C])[O])=O;114.0424:C1([C]N=C(N1[C])[O])=O;114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0937:[C]([C])([C])[C][N]C(=[N])[O];129.1024:[C]([C])[C]([C])[C]N=C([N])[O];157.0972:[C]([C])[C]([C])[C]1C([N]C(=N1)[O])=O;168.1388:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;169.1428:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;170.1026:[C]([C])[C]([C])[C]1C(N([C])C(=N1)[O])=O;185.1649:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O];186.1674:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O] 212.15247788 CNP0401878 C11H20N2O2 55.0545:[C4H7]+;72.0809:[C4H9N]+H+;73.0847:[C4H9N+H]+H+;81.0696:[C6H10-H]+;83.0484:[C5H7O]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C6H10O-H]+;98.0967:[C6H10N+H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C5H10N2O]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H20N2O]+H+;186.1674:[C10H20N2O+H]+H+ UHFFFAOYSA VAEXRDCKBGYSJT 347.3469495318328 55.0545_66.6;72.0809_409.8;73.0847_41.0;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0;186.1674_33.3 22 38 495 495_CNP0401878 1.0
0.833176597543729 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) 653.0;1058.0;753.0;1213.0;653.0;1213.0;1058.0;1596.0;1158.0;305.0;405.0;915.0;696.0;1256.0;1539.0;1058.0;1148.0;1248.0;1553.0;653.0;753.0 2 44.0501:[C]([C])[N];55.0545:[C][C][C][C];72.0445:[C]([C])[N][C]=O;72.0809:[C][C][C][C][N];73.0847:[C][C][C][C][N];84.0811:[C]1[C][C][C][N][C]1;86.0966:[C]1[C][C][C][N][C]1;97.0663:[C]1[C][C]([C][C][N]1)[N];98.0967:[C]1[C][C][C]N([C]1)[C];100.0763:[C]([C])N([C][C])[C]=O;101.0816:[C]([C])N([C][C])[C][O];113.0362:[C]([C][C][C])[N]C(=O)[O];114.0916:[C]1[C][C][C][C]N1[C][O];115.0937:[C]1[C][C][C][C]N1[C][O];129.1024:[C]1[C][C]([C][C]N1[C][O])[N];140.1436:[C]1[C][C][C]N([C]1)[C]([C])[C][C];141.1469:[C]1[C][C][C]N([C]1)[C]([C])[C][C];157.0972:[C]1[C][C]([C][C]N1C(=O)[O])[N][C];169.1428:[C]([C])[C][N][C]1[C][C]N([C][C]1)[C]=O;170.1026:[C]([C])[N][C]1[C][C]N([C][C]1)C(=O)[O];185.1649:[C][C][C][C][N][C]1[C][C]N([C][C]1)[C][O] 212.15247788 CNP0036364 C11H20N2O2 44.0501:[C2H4N+H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H3NO+2H]+H+;72.0809:[C4H8N+H]+H+;73.0847:[C4H8N+2H]+H+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H8N2]+H+;98.0967:[C6H11N]+H+;100.0763:[C5H7NO+2H]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C5H8NO2-H]+;114.0916:[C6H10NO+H]+H+;115.0937:[C6H10NO+2H]+H+;129.1024:[C6H10N2O+2H]+H+;140.1436:[C9H17N]+H+;141.1469:[C9H17N+H]+H+;157.0972:[C7H12N2O2]+H+;169.1428:[C9H14N2O+2H]+H+;170.1026:[C8H14N2O2]+;185.1649:[C10H18N2O+2H]+H+ UHFFFAOYSA FJWVEDMJFKIJFB 321.552221155417 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;73.0847_41.0;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;140.1436_999.0;141.1469_97.3;157.0972_10.2;169.1428_53.8;170.1026_13.3;185.1649_333.0 21 38 495 495_CNP0036364 0.8169381751458957
0.8021101230619105 InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 448.0;1509.0;753.0;653.0;753.0;348.0;1058.0;1061.0;1061.0;1278.0;1366.0;961.0;1266.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 44.0501:[C]([C])[N];55.0545:[C]([C])([C])[C];72.0445:[C]([C])C(=[N])[O];72.0809:[C]([C])([C])[C][N];81.0696:[C]([C])([C])[C][C][C];83.0484:[C]([C])[C][C][C][O];84.0811:[C]([C])([C])[C][C][N];85.0407:[C]([C])(C(=[N])[O])[N];86.0966:[C]([C])([C])[C][C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C])([C])[C][C][C]=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:[C]([C])([C])[C][C]C(=[N])[O];115.0937:[C]([C])([C])[C][C]C(=[N])[O];129.1024:[C]([C])([C])[C][C](C(=[N])[O])[N];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];169.1428:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];170.1026:[C]([C])([C])[C]1C(=N[C]([C])C(=N1)[O])[O];185.1649:[C]([C])([C])[C][C]N=C([C]([C]([C])[C])[N])[O] 212.15247788 CNP0105788 C11H20N2O2 44.0501:[C2H3N+2H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H4NO+H]+H+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;85.0407:[C3H4N2O]+H+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA UPOUGDHEEGKEGS 309.5625734594224 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;85.0407_38.4;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 23 38 495 495_CNP0105788 0.9186244271562239
0.7833518894132846 InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14) 448.0;753.0;753.0;653.0;348.0;1061.0;1061.0;1278.0;1366.0;961.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];81.0696:[C][C]C([C])([C])[C];83.0484:[C]([C][C]([C])[C])[O];84.0811:C([C])([C])([C])[C][N];86.0966:C([C])([C])([C])[C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C]C([C])([C])[C])=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:C([C]C([C])([C])[C])(=[N])[O];115.0937:C([C]C([C])([C])[C])(=[N])[O];129.1024:C([C](C([C])([C])[C])[N])(=[N])[O];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];169.1428:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];170.1026:C=1([C]N=C([C](C([C])([C])[C])N1)[O])[O];185.1649:[C]([C])([C])[C]N=C([C](C([C])([C])[C])[N])[O] 212.15247788 CNP0314090 C11H20N2O2 55.0545:[C4H8-H]+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA VURRRCSZDGSKAF 302.3231098061584 55.0545_66.6;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 20 38 495 495_CNP0314090 0.867348827305074
0.7833518894132846 InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 448.0;753.0;753.0;653.0;348.0;1061.0;1061.0;1278.0;1366.0;961.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];81.0696:[C]([C])[C]([C])[C][C];83.0484:[C]([C])([C])[C][C][O];84.0811:[C]([C])[C]([C])[C][N];86.0966:[C]([C])[C]([C])[C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C])[C]([C])[C][C]=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];115.0937:[C]([C])[C]([C])[C]C(=[N])[O];129.1024:[C]([C])[C]([C])[C](C(=[N])[O])[N];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];169.1428:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];170.1026:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];185.1649:[C]([C])[C]([C])[C](C(=N[C][C]([C])[C])[O])[N] 212.15247788 CNP0320790 C11H20N2O2 55.0545:[C4H8-H]+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA XIQXUFYJMBDYSU 302.3231098061584 55.0545_66.6;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 20 38 495 495_CNP0320790 0.9105986107881638
1.0 InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22) 1325.0;1674.0;348.0;348.0;448.0;853.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][c])[c][c]1;130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0685:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0802:[c]1[c][c]c2[c][c]n([C])c2[c]1;170.0596:[c]1[c][c]c2[c]c(C(=N[C])[O])nc2[c]1 299.16337691200005 CNP0315986 C17H21N3O2 91.0548:[C7H5+H]+H+;103.0541:[C8H5+H]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C10H8N2O-2H]+ UHFFFAOYSA CLPGDJVPQLMZTC 84.82712948906106 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0315986 0.7135753845084462
0.9696784858731532 InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;348.0;348.0;448.0;1936.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 299.163376912 CNP0171392 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H9NO-H]+ UHFFFAOYSA BZUNCDPEEKFTCX 82.25504248391863 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0171392 0.9898762632454092
0.9696784858731532 InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;348.0;348.0;448.0;1936.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 299.163376912 CNP0400604 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H9NO-H]+ UHFFFAOYSA PGCNHGBQEYFZEX 82.25504248391863 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0400604 0.9898762632454092
0.964355893848144 InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22) 1773.0;1573.0;348.0;348.0;448.0;2344.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1 299.163376912 CNP0354978 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H10NO-2H]+ UHFFFAOYSA NHWFXGGAUMGJJR 81.80354228099573 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0354978 0.9181087078753463
0.9077587191699245 InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22) 1773.0;1573.0;348.0;348.0;448.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1 299.163376912 CNP0381671 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+ UHFFFAOYSA MZURRFOUDOALSB 77.0025664158514 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0 5 6 501 501_CNP0381671 1.0
0.733306067170632 InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22) 1713.0;1570.0;917.0;917.0;1017.0;348.0 2 91.0548:[c]([c])[c][c]c([c])[C];103.0541:[c]([c])[c][c]c([c])[C][C];130.0652:[c]1[c][c]c([c])c2c1[C][C]n2;131.0685:[c]1[c][c]c([c])c2c1[C][C]n2;132.0802:[c]1[c][c]c([c])c2c1[C][C]n2;170.0596:[c]1[c][c]c2[c][c]c(n3[C][C]c1c23)=O 299.163376912 CNP0394608 C17H21N3O2 91.0548:[C7H5+H]+H+;103.0541:[C8H7]+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H8NO]+ UHFFFAOYSA SOTNBQVDVASHEG 62.204248714997306 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0394608 0.6140544368494679
0.6916856344069122 InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22) 2184.0;2122.0;696.0;796.0;1013.0 2 91.0548:[c]([c][c][c][c][C])[c];103.0541:[c]1[c][c]c([c][c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1 299.163376912 CNP0365183 C17H21N3O2 91.0548:[C7H6]+H+;103.0541:[C8H4+2H]+H+;130.0652:[C9H7N]+H+;131.0685:[C9H7N+H]+H+;170.0596:[C11H7NO]+H+ UHFFFAOYSA CKYCEPDDUKCISS 58.673706875558494 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;170.0596_30.6 5 6 501 501_CNP0365183 0.7096658915462062
0.663196906384441 InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21) 653.0;665.0;665.0;765.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];130.0652:[c]1[c][c][c]c([c]1)[C][C]=N[C];131.0685:[c]1[c][c][c]c([c]1)[C][C]=N[C];132.0802:[c]1[c][c][c]c([c]1)[C][C]=N[C] 299.163376912 CNP0241191 C17H21N3O2 91.0548:[C7H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+ UHFFFAOYSA SKWJEVUUIMGAAL 56.25708985461768 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0 4 6 501 501_CNP0241191 0.6321036087043657
0.6274099258497761 InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19) 1068.0;1058.0;1158.0;448.0 2 103.0541:[C]([C][C][C][S])[C];130.0652:[C]([C])[C]1[C]([C][C]S1)[N];131.0685:[C]([C])[C]1[C]([C][C]S1)[N];170.0596:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O] 299.1667480400001 CNP0415805 C14H25N3O2S 103.0541:[C5H9S+H]+H+;130.0652:[C6H10NS+H]+H+;131.0685:[C6H10NS+2H]+H+;170.0596:[C7H11N2OS-H]+ UHFFFAOYSA ZIXOBRGRPKZULJ 53.221383022781154 103.0541_33.3;130.0652_999.0;131.0685_66.6;170.0596_30.6 4 6 501 501_CNP0415805 0.5717994012549147
0.5660570496542368 InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3 348.0;1226.0;1704.0;1220.0;1904.0;1101.0 2 91.0548:[c]1[c][c][c][c]c1[C];103.0541:[c]1[c][c]c([c]c1[C])-[c];130.0652:[c]1[c][c]c([c]c1[C])-[c]n[c];131.0685:[c]1[c][c]c([c]c1[C])-c([n])[n];132.0802:[c]1[c][c]c([c]c1[C])-[c]n[c];170.0596:[c]1[c][c]c([c][c]1)-c2nc([C][C])on2 299.163376912 CNP0384517 C17H21N3O2 91.0548:[C7H7]+;103.0541:[C8H7]+;130.0652:[C9H7N]+H+;131.0685:[C8H7N2]+;132.0802:[C9H7N+2H]+H+;170.0596:[C10H7N2O-H]+ UHFFFAOYSA AOXDUVDIPPZGGB 48.01699464921581 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0384517 0.5418109194879027
0.5522548788096839 InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2 1326.0;1225.0;1225.0;1773.0;2120.0 2 91.0548:[c]1[c][c][c]c([c]1)-[c];130.0652:[c]1[c][c][c]c([c]1)-[c]n[c][c];131.0685:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0802:[c]1[c][c][c]c([c]1)-[c]n[c][C];170.0596:[c]([c])[c]-c1n[c][c]c([C][C][C][N])n1 299.163376912 CNP0005913 C17H21N3O2 91.0548:[C7H5+H]+H+;130.0652:[C9H7N]+H+;131.0685:[C8H6N2]+H+;132.0802:[C9H7N+2H]+H+;170.0596:[C10H10N3-2H]+ UHFFFAOYSA KXQTXGUCVJUILH 46.84619611575479 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 5 6 501 501_CNP0005913 0.5353221528065396
0.5316121934128362 InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3 348.0;1201.0;1101.0;753.0 2 91.0548:[c]1[c][c]c([C])[c][c]1;130.0652:[c]1[c][c]c([C])c([c]1)[C][N][C];131.0685:[c]1[c][c]c([C])c([c]1)[C][N][C];132.0802:[c]1[c][c]c([C])c([c]1)[C][N][C] 299.163376912 CNP0013060 C17H21N3O2 91.0548:[C7H7]+;130.0652:[C9H10N-2H]+;131.0685:[C9H10N-H]+;132.0802:[C9H11N-H]+ UHFFFAOYSA STYLBFWIEHCUIY 45.09513636859442 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0 4 6 501 501_CNP0013060 0.5255890466433079
0.518543934569274 InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3 1148.0;1496.0;1396.0;1396.0;2252.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];130.0652:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0685:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0802:[c]1[c][c][c]c([c]1)[C][N][C][C];170.0596:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O 299.163376912 CNP0013990 C17H21N3O2 91.0548:[C7H5+H]+H+;130.0652:[C9H9N-H]+;131.0685:[C9H9N]+;132.0802:[C9H9N]+H+;170.0596:[C11H10NO-2H]+ UHFFFAOYSA DNRGCZBFZXSYOM 43.98659348347501 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 5 6 501 501_CNP0013990 0.5218890797271353
0.4853270803495336 InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2 348.0;1226.0;1704.0;1220.0;1904.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];103.0541:[c]1[c][c][c]c([c]1)[C][c];130.0652:[c]1[c][c][c]c([c]1)[C][c]n[c];131.0685:[c]1[c][c][c]c([c]1)[C]c([n])[n];132.0802:[c]1[c][c][c]c([c]1)[C][c]n[c] 299.163376912 CNP0013068 C17H21N3O2 91.0548:[C7H7]+;103.0541:[C8H7]+;130.0652:[C9H7N]+H+;131.0685:[C8H7N2]+;132.0802:[C9H7N+2H]+H+ UHFFFAOYSA GODIIWOWXJFXCM 41.16890308935783 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0 5 6 501 501_CNP0013068 0.5097941993571424
0.4030979767929897 InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3 2650.0;2550.0;2450.0;1772.0 2 130.0652:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;131.0685:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;132.0802:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;170.0596:[C]1[C][C]C2([C]1)[C][c][c]-c3nn[c]n32 299.163376912 CNP0239663 C17H21N3O2 130.0652:[C9H10N-2H]+;131.0685:[C9H10N-H]+;132.0802:[C9H10N]+;170.0596:[C10H10N3-2H]+ UHFFFAOYSA XMFJHANHXYIDSH 34.193644274197474 130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 4 6 501 501_CNP0239663 0.47453071808010006
0.1759704744852833 InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21) 1967.0;1784.0;1101.0 2 131.0685:[C]1[C][C]n2c1n[c]c([c])[c]2;132.0802:[C]([C][C]([C])[C])N=[C]c([c])[c];170.0596:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O 299.163376912 CNP0278786 C17H21N3O2 131.0685:[C8H7N2]+;132.0802:[C9H12N-2H]+;170.0596:[C10H7N2O-H]+ UHFFFAOYSA TXNBTGHMCGVSOW 14.927070225414642 131.0685_66.6;132.0802_24.0;170.0596_30.6 3 6 501 501_CNP0278786 0.41982878529204654
0.1297746200390074 InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3 1158.0;753.0 2 131.0685:[c]1[c][c]n[c]c1[C]([C][C])[N];132.0802:[C][C][C][C]c1[c][c][c]n[c]1 299.163376912 CNP0406868 C17H21N3O2 131.0685:[C8H9N2-2H]+;132.0802:[C9H11N-H]+ UHFFFAOYSA SDKFSZXPJAJNKJ 11.00840849844258 131.0685_66.6;132.0802_24.0 2 6 501 501_CNP0406868 0.41009976459946224
0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3 1013.0 2 170.0596:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0055215 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA WVXCRXZSHLMJJY 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0055215 0.36957437438407403
0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3 1013.0 2 170.0596:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0205468 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA JMGGZOCBRQMWTE 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0205468 0.36939910248925495
0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3 1013.0 2 170.0596:[c]1[c][c]c([c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0373584 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA AWLLMKSYEPEULS 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0373584 0.3693088891283328
0.0822558062293659 InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21) 1058.0 2 170.0596:[c]1[c][c]c([c][c]1)[N]C2=[C][C][N]C2=O 299.163376912 CNP0167188 C17H21N3O2 170.0596:[C10H7N2O-H]+ UHFFFAOYSA RYPGVCWQYDQMOW 6.977523926245539 170.0596_30.6 1 6 501 501_CNP0167188 0.36991537400519936
0.0818209375839652 InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21) 1070.0 2 170.0596:[c]1[c]c([c][c]c1c=O)[C]=N[C]([C])[C] 299.163376912 CNP0396818 C17H21N3O2 170.0596:[C11H9NO-H]+ UHFFFAOYSA BAWCZXFRVHYHFL 6.940635267351402 170.0596_30.6 1 6 501 501_CNP0396818 0.38052931732796486
0.0760010387054819 InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2 1456.0;1934.0 2 91.0548:[c]1[c][c][c]c([c]1)-[c];131.0685:[c]1[c][c][c]c([c]1)-[c]nn[c] 299.163376912 CNP0414364 C17H21N3O2 91.0548:[C7H5+H]+H+;131.0685:[C8H5N2+H]+H+ UHFFFAOYSA BJGULRSKORFTAA 6.446949951573057 91.0548_16.0;131.0685_66.6 2 6 501 501_CNP0414364 0.36758844130432483
0.0594736566173895 InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3 2020.0 2 131.0685:[c]([c])n1[C][C]N([C]c1[c])[C] 299.163376912 CNP0288628 C17H21N3O2 131.0685:[C8H8N2-H]+ UHFFFAOYSA COZDFPUSXSCNHJ 5.044979571071254 131.0685_66.6 1 6 501 501_CNP0288628 0.36931381691282616
0.0477752420678028 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1 1532.0;1168.0 2 91.0548:[c]1[c]c([c])[c][c][c]1;103.0541:[c]1[c]c([c][c])[c][c][c]1 299.16417101609 CNP0092476 C19H23O3+ 91.0548:[C7H4+2H]+H+;103.0541:[C8H5+H]+H+ UHFFFAOYSA RSDDHGSKLOSQFK 4.052636645256748 91.0548_16.0;103.0541_33.3 2 6 501 501_CNP0092476 0.3366362902346379
0.0 InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 2 299.16674804 CNP0012167 C14H25N3O2S UHFFFAOYSA SKRPBSTWXBATNS 0.0 0 6 501 501_CNP0012167 0.3194510831050798
1.0 InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13) 1044.0;1101.0;1223.0;1256.0;1056.0;1156.0;1256.0;1056.0;960.0;960.0;1056.0;1256.0;1520.0;796.0;696.0;960.0;1060.0;1256.0;1156.0;859.0;820.0;1001.0;1144.0;1044.0;1144.0;1244.0;665.0;665.0;653.0;653.0;753.0;853.0;808.0;523.0;511.0;511.0;611.0;611.0;796.0;711.0;711.0;611.0;511.0;511.0;360.0;360.0;348.0;348.0;448.0;1203.0;360.0;263.0 2 104.0492:[C]([C]O[C]O[C])[O];105.0452:[C]([C])[C]OS[C];115.0551:[C]([C][C][N])C(=O)O[C];116.049:[C](=[C][C][O])C(=O)O[C];128.0505:C([C])(=[C][C][O])C(=O)O[C];129.0573:C([C])(=[C][C][O])C(=O)O[C];130.0644:C([C])(=[C][C][O])C(=O)O[C];140.0495:C([C])(=[C][C]O[C])C(=O)O[C];142.0654:[C]([C][C][N]N=[N])C(=O)O[C];143.0741:[C]([C][C][N]N=[N])C(=O)O[C];144.0777:[C]([C][N]N=[N])[C]O[C]O[C];146.0621:[C](=[C][C]O[C][O])C(=O)O[C];153.0579:[C]([C][C]([C])[N]N=[N])C(=O)O[C];154.065:C([C][C][N]N=[N])(=[C])C(=O)O[C];158.0577:[C](=[C][C]O[C]O[C])C(=O)O[C];163.0364:[C]([C])([C]OS[C])O[C]O[C];165.0699:[C]([C])([C]OS[C])O[C]O[C];169.0529:[C](=[C][C]([C])O[C]O[C])C(=O)O[C];170.0613:[C](=[C][C]([C])O[C]O[C])C(=O)O[C];178.0651:[C]([C][N])([C]O[C]O[C])OS[C];180.081:C=1([C][C]([C][C][C]1)[N]N=[N])C(=O)O[C];188.0614:C([C][C][C]OS[C])(=[C])C(=O)O[C];189.0709:[C](=[C][C]([C][O])O[C]O[C])C(=O)O[C];190.0757:[C]([C])=[C][C]([C]OS[C])O[C]O[C];191.0854:[C]([C])=[C][C]([C]OS[C])O[C]O[C];192.085:[C]([C])=[C][C]([C]OS[C])O[C]O[C];200.062:C=1([C][C][C]([C][C]1)OS[C])C(=O)O[C];201.0692:C=1([C][C][C]([C][C]1)OS[C])C(=O)O[C];202.077:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];203.0737:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];204.0809:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];205.0862:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];212.0715:C=1([C][C]([C]([C]([C]1)[O])[O])[N]N=[N])C(=O)O[C];216.0807:C=1([C][C]([C]([C][C]1)OS[C])[N])C(=O)O[C];217.0888:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0946:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.0802:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.0987:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];220.076:[C]([C])([C]([C]O[C]O[C])OS[C])[N]N=[N];220.1024:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];227.0759:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];228.081:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];229.0843:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];230.0961:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];244.077:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];245.0845:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];246.0914:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];247.0953:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];248.0996:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];256.0763:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])[C]O[C];274.0867:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])C(=O)O[C];275.0898:C=1([C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N])C(=O)O[C] 305.10454170800006 CNP0153096 C11H19N3O5S 104.0492:[C4H7O3]+H+;105.0452:[C4H7OS+H]+H+;115.0551:[C5H7NO2+H]+H+;116.049:[C5H5O3+2H]+H+;128.0505:[C6H7O3]+H+;129.0573:[C6H7O3+H]+H+;130.0644:[C6H7O3+2H]+H+;140.0495:[C7H8O3]+;142.0654:[C5H8N3O2]+;143.0741:[C5H8N3O2]+H+;144.0777:[C5H10N3O2]+;146.0621:[C6H7O4+2H]+H+;153.0579:[C6H9N3O2-2H]+;154.065:[C6H9N3O2-H]+;158.0577:[C7H10O4]+;163.0364:[C6H11O3S]+;165.0699:[C6H11O3S+H]+H+;169.0529:[C8H11O4-2H]+;170.0613:[C8H11O4-H]+;178.0651:[C6H12NO3S]+;180.081:[C8H11N3O2-H]+;188.0614:[C8H11O3S]+H+;189.0709:[C8H11O5+H]+H+;190.0757:[C8H13O3S]+H+;191.0854:[C8H13O3S+H]+H+;192.085:[C8H13O3S+2H]+H+;200.062:[C9H12O3S]+;201.0692:[C9H12O3S]+H+;202.077:[C9H14O3S]+;203.0737:[C9H14O3S]+H+;204.0809:[C9H14O3S+H]+H+;205.0862:[C9H14O3S+2H]+H+;212.0715:[C8H11N3O4-H]+;216.0807:[C9H13NO3S]+H+;217.0888:[C9H15NO3S]+;218.0946:[C9H15NO3S]+H+;219.0802:[C9H15NO3S+H]+H+;219.0987:[C9H15NO3S+H]+H+;220.076:[C7H15N3O3S-H]+;220.1024:[C9H15NO3S+2H]+H+;227.0759:[C10H15NO5-2H]+;228.081:[C10H15NO5-H]+;229.0843:[C10H15NO5]+;230.0961:[C10H15NO5]+H+;244.077:[C9H14N3O3S]+;245.0845:[C9H14N3O3S]+H+;246.0914:[C9H16N3O3S]+;247.0953:[C9H16N3O3S]+H+;248.0996:[C9H16N3O3S+H]+H+;256.0763:[C10H15N3O3S-H]+;274.0867:[C10H15N3O4S]+H+;275.0898:[C11H18NO5S-H]+ UHFFFAOYSA PPVQDNRCMRAFGT 877.7772063372813 104.0492_6.5;105.0452_6.7;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 52 54 507 507_CNP0153096 1.0
0.8896058332084132 InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20) 713.0;1170.0;908.0;1115.0;958.0;1058.0;1158.0;1366.0;1266.0;1366.0;1466.0;1001.0;1772.0;708.0;1672.0;970.0;1001.0;1672.0;448.0;348.0;348.0;448.0;1158.0;918.0;918.0;1018.0;1001.0;1001.0;1101.0;1013.0;765.0;865.0;1309.0;613.0;1409.0;713.0;1509.0;808.0;708.0;708.0;808.0;1013.0;448.0;348.0;348.0;448.0;720.0;360.0;460.0 2 89.0388:C([C][N])(=O)O[C];104.0492:[c]1[c][c]c([c][c]1)[C]=[N];115.0551:[C]([C])=N[C]C(=O)O[C];116.049:[C]([C]C(=[N])[O])C(=[N])[O];128.0505:[C]([C]C(=N[C])[O])C(=[N])[O];129.0573:[C]([C]C(=N[C])[O])C(=[N])[O];130.0644:[C]([C]C(=N[C])[O])C(=[N])[O];140.0495:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];142.0654:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];143.0741:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];144.0777:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];146.0621:[c]1[c][c][c]c([c]1)N=C([C][C])[O];153.0579:c1([c])[c]N=C([C]([C])N=C1[O])[O];158.0577:[c]1[c][c]c2c([c]1)N=C([C]N=[C]2)[O];165.0699:[c]([c])c1[c]C(=N[C]([C])C(=N1)[O])[O];169.0529:[C]([C][C]=N[C]C(=O)O[C])C(=[N])[O];170.0613:[C]([C]C(=N[C])[O])(C(=[N])[O])N=[C][O];178.0651:[c]([c])c1c([c])C(=N[C]([C])C(=N1)[O])[O];188.0614:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];189.0709:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];190.0757:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];191.0854:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];192.085:[c]1[c][c][c]c([c]1)N=C([C][C]C(=[N])[O])[O];200.062:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];201.0692:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];202.077:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];203.0737:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];204.0809:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];205.0862:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];212.0715:[C]([C][C]=N[C]C(=O)O[C])(C(=[N])[O])N=[C][O];216.0807:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];217.0888:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];218.0946:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];219.0802:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];219.0987:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];220.076:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];220.1024:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];227.0759:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];228.081:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];229.0843:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];230.0961:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];244.077:[c]1[c][c][c]c([c]1)N=C([C][C][C]=N[C]C(=O)O[C])[O];245.0845:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];246.0914:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.0953:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];248.0996:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];256.0763:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C][C]=O)N=C2[O])[O];274.0867:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O];275.0898:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O] 305.10117058000003 CNP0274251 C14H15N3O5 89.0388:[C3H5NO2+H]+H+;104.0492:[C7H3N+2H]+H+;115.0551:[C5H6NO2+2H]+H+;116.049:[C4H5N2O2+2H]+H+;128.0505:[C5H7N2O2]+H+;129.0573:[C5H7N2O2+H]+H+;130.0644:[C5H7N2O2+2H]+H+;140.0495:[C5H7N3O2-H]+;142.0654:[C5H7N3O2]+H+;143.0741:[C5H7N3O2+H]+H+;144.0777:[C5H7N3O2+2H]+H+;146.0621:[C9H8NO]+;153.0579:[C7H6N2O2+2H]+H+;158.0577:[C9H5N2O]+H+;165.0699:[C8H7N2O2+H]+H+;169.0529:[C7H8N2O3]+H+;170.0613:[C6H8N3O3]+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H10N3O4]+;201.0692:[C7H10N3O4]+H+;202.077:[C7H10N3O4+H]+H+;203.0737:[C11H11N2O2]+;204.0809:[C11H11N2O2]+H+;205.0862:[C11H11N2O2+H]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H8N3O2+H]+H+;217.0888:[C11H8N3O2+2H]+H+;218.0946:[C11H11N3O2]+H+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H11N3O2+H]+H+;220.076:[C11H10N2O3+H]+H+;220.1024:[C11H11N3O2+2H]+H+;227.0759:[C12H10N3O2-H]+;228.081:[C12H10N3O2]+;229.0843:[C12H10N3O2]+H+;230.0961:[C12H10N3O2+H]+H+;244.077:[C13H12N2O3]+;245.0845:[C12H12N3O3-H]+;246.0914:[C12H12N3O3]+;247.0953:[C12H12N3O3]+H+;248.0996:[C12H12N3O3+H]+H+;256.0763:[C13H9N3O3]+H+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H11N3O4+H]+H+ UHFFFAOYSA UZJOAKDVICYXFI 780.8757230150304 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0274251 0.9388427290490783
0.8819373865969766 InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21) 753.0;958.0;1553.0;610.0;710.0;653.0;653.0;753.0;1158.0;958.0;958.0;1058.0;348.0;1201.0;1101.0;865.0;1572.0;970.0;970.0;1158.0;1772.0;405.0;305.0;305.0;405.0;1201.0;753.0;653.0;448.0;348.0;348.0;448.0;1056.0;1158.0;1058.0;958.0;1266.0;958.0;1366.0;1058.0;765.0;665.0;665.0;765.0;1101.0;405.0;305.0;305.0;405.0;1013.0;1113.0 2 89.0388:[c]1[c][c]c([C])[c][c]1;104.0492:[c]1[c][c]c([C][N])[c][c]1;105.0696:[c]1[c][c]c([C])c([c]1)[C];115.0551:C([C]N=C([C])[O])(=[N])[O];116.049:C([C]N=C([C])[O])(=[N])[O];128.0505:C([C]N=C([C])[O])(=N[C])[O];129.0573:C([C]N=C([C])[O])(=N[C])[O];130.0644:C([C]N=C([C])[O])(=N[C])[O];140.0495:C([C]N=C([C][N])[O])(=N[C])[O];142.0654:C([C]N=C([C][N])[O])(=N[C])[O];143.0741:C([C]N=C([C][N])[O])(=N[C])[O];144.0777:C([C]N=C([C][N])[O])(=N[C])[O];146.0621:[c]1[c][c]c2[C]N([C])C(c2[c]1)=O;153.0579:C([C]N=C([C][N][C])[O])(=N[C])[O];154.065:C([C]N=C([C][N][C])[O])(=N[C])[O];158.0577:[C]([C]N=C([C])[O])=N[C]C(=O)[O];165.0699:c1([c])[C]N([C]C(=N[C])[O])C([c]1)=O;169.0529:[C]([C]N=C([C][N])[O])=N[C]C(=O)[O];170.0613:[C]([C]N=C([C][N])[O])=N[C]C(=O)[O];178.0651:[c]1[c][c][c]c([c]1)C([N][C]C(=[N])[O])=O;180.081:[c]([c])c1[c][C]N([C]C(=N[C])[O])C1=O;188.0614:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;189.0709:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;190.0757:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;191.0854:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;192.085:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C])[O])=O;200.062:C([C]N=C([C][N][C])[O])(=N[C]C(=O)[O])[O];201.0692:C([C]N=C([C][N][C])[O])(=N[C]C(=O)[O])[O];202.077:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;203.0737:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;204.0809:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;205.0862:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;212.0715:[C]([C]N=C([C]N([C])[C]=O)[O])=N[C]C(=O)[O];216.0807:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;217.0888:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;218.0946:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;219.0802:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;219.0987:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;220.076:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;220.1024:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;227.0759:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;228.081:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;229.0843:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;230.0961:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;244.077:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C]C(=N[C])[O])[O])=O;245.0845:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;246.0914:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;247.0953:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;248.0996:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;274.0867:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O;275.0898:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O 305.10117058000003 CNP0395630 C14H15N3O5 89.0388:[C7H6-H]+;104.0492:[C7H6N]+;105.0696:[C8H6+2H]+H+;115.0551:[C4H6N2O2]+H+;116.049:[C4H6N2O2+H]+H+;128.0505:[C5H8N2O2]+;129.0573:[C5H8N2O2]+H+;130.0644:[C5H8N2O2+H]+H+;140.0495:[C5H8N3O2-2H]+;142.0654:[C5H8N3O2]+;143.0741:[C5H8N3O2]+H+;144.0777:[C5H8N3O2+H]+H+;146.0621:[C9H8NO]+;153.0579:[C6H9N3O2-2H]+;154.065:[C6H9N3O2-H]+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H8N2O2]+H+;169.0529:[C6H7N3O3]+;170.0613:[C6H7N3O3]+H+;178.0651:[C9H7N2O2+2H]+H+;180.081:[C9H9N2O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H11N3O4-H]+;201.0692:[C7H11N3O4]+;202.077:[C11H11N2O2-H]+;203.0737:[C11H11N2O2]+;204.0809:[C11H11N2O2]+H+;205.0862:[C11H11N2O2+H]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H12N3O2-2H]+;217.0888:[C11H12N3O2-H]+;218.0946:[C11H12N3O2]+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H12N3O2]+H+;220.076:[C11H10N2O3+H]+H+;220.1024:[C11H12N3O2+H]+H+;227.0759:[C12H10N3O2-H]+;228.081:[C12H10N3O2]+;229.0843:[C12H10N3O2]+H+;230.0961:[C12H10N3O2+H]+H+;244.077:[C12H11N3O3-H]+;245.0845:[C12H12N3O3-H]+;246.0914:[C12H12N3O3]+;247.0953:[C12H12N3O3]+H+;248.0996:[C12H12N3O3+H]+H+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H11N3O4+H]+H+ UHFFFAOYSA TVDGNRPJIXOMHW 774.144535371497 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 51 54 507 507_CNP0395630 0.9337655395572562
0.7612473466273645 InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21) 713.0;1213.0;908.0;1158.0;915.0;915.0;1015.0;970.0;1070.0;1170.0;1366.0;958.0;1772.0;1158.0;610.0;1672.0;1013.0;1113.0;1672.0;448.0;348.0;348.0;448.0;1115.0;710.0;610.0;610.0;1058.0;958.0;958.0;1013.0;765.0;865.0;958.0;613.0;1248.0;713.0;2449.0;2449.0;1201.0;1101.0;696.0;696.0;796.0;896.0;1672.0;1478.0;808.0;908.0 2 89.0388:[C]([C])(C(=O)[O])[N];104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[C]([C])(C(=O)[O])N=[C][C];116.049:[C]([C]C(=[N])[O])nc=O;128.0505:[C]([C]C(=[N])[O])nc([n])[O];129.0573:[C]([C]C(=[N])[O])nc([n])[O];130.0644:[C]([C]C(=[N])[O])nc([n])[O];140.0495:[C]([C][C]=N[C]([C])C(=O)[O])[n];142.0654:[C]([C][C]=N[C]([C])C(=O)[O])[n];143.0741:[C]([C][C]=N[C]([C])C(=O)[O])[n];144.0777:[C]([C]C(=N[C][C])[O])n[c][O];146.0621:[c]1[c][c]c([c][c]1)c(n[C][C])=O;153.0579:[C]([C])n1c(c([c])[c]nc1[O])=O;154.065:[C]([C]C(=N[C][C])[O])nc([n])[O];158.0577:[C]([C]C(=N[C]([C])C(=O)[O])[O])[n];165.0699:[c]([c])c1[c]c(n([C][C])c(n1)[O])=O;169.0529:[C]([C][C]=N[C]([C])C(=O)[O])nc=O;170.0613:[C]([C][C]=N[C]([C])C(=O)[O])nc=O;178.0651:[c]([c])c1c([c])c(n([C][C])c(n1)[O])=O;188.0614:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];189.0709:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];190.0757:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];191.0854:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];192.085:[c]1[c][c]c([c][c]1)c(n[C][C]C(=[N])[O])=O;200.062:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];201.0692:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];202.077:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];203.0737:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];204.0809:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];205.0862:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];212.0715:[C]([C][C]=N[C]([C])C(=O)[O])n(c=O)c([n])[O];216.0807:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];217.0888:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];218.0946:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;219.0802:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];219.0987:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=[N])[O])[c]2)[O];220.076:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];227.0759:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c([c])=O)[c][O];228.081:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c([c])=O)[c][O];229.0843:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=N[C][C])[O])[O];230.0961:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=N[C][C])[O])[O];244.077:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];245.0845:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];246.0914:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];247.0953:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];248.0996:[c]([c])c1c([c])c(n([C][C]C(=N[C][C])[O])c(n1)[O])=O;256.0763:[c]1[c][c]c(c([c]1)[n])c(n[C][C][C]=N[C]([C])C(=O)[O])=O;274.0867:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O];275.0898:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O] 305.10117058000003 CNP0121191 C14H15N3O5 89.0388:[C3H5NO2+H]+H+;104.0492:[C7H3N+2H]+H+;115.0551:[C5H6NO2+2H]+H+;116.049:[C4H5N2O2+2H]+H+;128.0505:[C4H6N3O2]+;129.0573:[C4H6N3O2]+H+;130.0644:[C4H6N3O2+H]+H+;140.0495:[C6H8N2O2]+;142.0654:[C6H8N2O2+H]+H+;143.0741:[C6H8N2O2+2H]+H+;144.0777:[C6H10N2O2+H]+H+;146.0621:[C9H8NO]+;153.0579:[C7H6N2O2+2H]+H+;154.065:[C6H10N3O2-2H]+;158.0577:[C6H10N2O3]+;165.0699:[C8H7N2O2+H]+H+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H8N2O3+H]+H+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H11N3O4-H]+;201.0692:[C7H11N3O4]+;202.077:[C7H11N3O4]+H+;203.0737:[C10H10N3O2-H]+;204.0809:[C10H10N3O2]+;205.0862:[C10H10N3O2]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H8N3O2+H]+H+;217.0888:[C11H8N3O2+2H]+H+;218.0946:[C12H13N2O2]+H+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C11H10N2O3+H]+H+;227.0759:[C9H11N2O5]+;228.081:[C9H11N2O5]+H+;229.0843:[C12H13N3O2-2H]+;230.0961:[C12H13N3O2-H]+;244.077:[C12H10N3O3]+;245.0845:[C12H10N3O3]+H+;246.0914:[C12H10N3O3+H]+H+;247.0953:[C12H10N3O3+2H]+H+;248.0996:[C12H12N3O3+H]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA VQRQBKYESYFJRF 668.205569254236 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0121191 0.8778057630647339
0.7610972473049012 InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1 696.0;796.0;696.0;696.0;1224.0;1920.0;2020.0;1224.0;1224.0;2020.0;1684.0;1672.0;1772.0;796.0;1584.0;796.0;808.0;708.0;708.0;2020.0;1068.0;808.0;708.0;708.0;696.0;808.0;908.0;808.0;708.0;708.0;896.0;796.0;448.0;348.0;348.0;1056.0;708.0;696.0 2 116.049:[C]([C])O[C][C]C(=O)[O-];128.0505:[C]([C])O[C]([C])[C]C(=O)[O-];129.0573:[C]([C])O[C]([C])[C]C(=O)[O-];130.0644:[C]([C])O[C]([C])[C]C(=O)[O-];140.0495:[C]1[C][C]([c]c(C1=O)[c][O])[O];142.0654:[C]([C])([c])O[C]([C])[C]C(=O)[O-];143.0741:[C]([C])([c])O[C]([C])[C]C(=O)[O-];153.0579:[C]1[C][C](c([c])c(C1=O)[c][O])[O];154.065:[C]1([C])[c][c][C][C]([C]C(=O)[O-])O1;158.0577:[C]([C])([c][c][O])O[C][C]C(=O)[O-];163.0364:[C]1([C])c([c][C][C]([C]C(=O)[O-])O1)[c];169.0529:[c]1[C][C]([C]C(=O)[O-])O[C]c1[c][O];170.0613:[c]1[C][C]([C]C(=O)[O-])O[C]c1[c][O];178.0651:[C]1[C][C](c2[c][c][c]c(c2C1=O)[O])[O];180.081:[C]1([C])c(c([C][C]([C][C]=O)O1)[c])[c][O];192.085:[C]1[C][C](c2[c]c([C])[c]c(c2C1=O)[O])[O];203.0737:[C]1[C][C](c2[c][c]c([C][C])c(c2C1=O)[O])[O];204.0809:[C]1[C][C](c2[c][c]c([C][C])c(c2C1=O)[O])[O];205.0862:[C]1[C][C](c2[c][c]c([C][C])c(c2C1=O)[O])[O];212.0715:[C]([C])([c]c([c]C([C])=O)[O])O[C][C]C(=O)[O-];216.0807:[C]1[C][C]c2[c]c([C])c([C]([C])[O])c(c2C1=O)[O];217.0888:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];218.0946:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];219.0987:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];220.076:[C]1([C])c2c([C][C]([C]C(=O)[O-])O1)[c][c][c]c2[O];220.1024:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];227.0759:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];228.081:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];229.0843:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];230.0961:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];244.077:[C]1[C][C](c2[c]c3[C][C]([C])O[C]c3c(c2C1=O)[O])[O];245.0845:[C]1[C][C](c2[c]c3[C][C]([C])O[C]c3c(c2C1=O)[O])[O];246.0914:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];247.0953:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];248.0996:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];256.0763:[C]([C])C(c1[c][c]c2[C][C]([C]C(=O)[O-])O[C]([C])c2[c]1)=O;274.0867:[C]1[C][C](c2[c]c3[C][C]([C][C]=O)O[C]c3c(c2C1=O)[O])[O];275.0898:[C]([C])C(c1[c][c]c2[C][C]([C]C(=O)[O-])O[C]([C])c2c1[O])=O 305.10306184391004 CNP0067669 C16H17O6- 116.049:[C5H7O3]+H+;128.0505:[C6H9O3-H]+;129.0573:[C6H9O3]+;130.0644:[C6H9O3]+H+;140.0495:[C7H7O3]+H+;142.0654:[C7H9O3]+H+;143.0741:[C7H9O3+H]+H+;153.0579:[C8H8O3]+H+;154.065:[C8H9O3]+H+;158.0577:[C7H8O4+H]+H+;163.0364:[C9H8O3-H]+;169.0529:[C8H7O4+H]+H+;170.0613:[C8H7O4+2H]+H+;178.0651:[C10H8O3+H]+H+;180.081:[C10H11O3]+H+;192.085:[C11H10O3+H]+H+;203.0737:[C12H12O3-H]+;204.0809:[C12H12O3]+;205.0862:[C12H12O3]+H+;212.0715:[C10H10O5+H]+H+;216.0807:[C13H12O3]+;217.0888:[C13H14O3-H]+;218.0946:[C13H14O3]+;219.0987:[C13H14O3]+H+;220.076:[C12H11O4]+H+;220.1024:[C13H14O3+H]+H+;227.0759:[C14H13O3-2H]+;228.081:[C14H13O3-H]+;229.0843:[C14H13O3]+;230.0961:[C14H13O3]+H+;244.077:[C14H14O4-2H]+;245.0845:[C14H14O4-H]+;246.0914:[C14H15O4-H]+;247.0953:[C14H15O4]+;248.0996:[C14H15O4]+H+;256.0763:[C15H12O4]+;274.0867:[C15H14O5]+;275.0898:[C15H15O5]+ UHFFFAOYSA WGMNUJNCGZFZPD 668.0738154902912 116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;192.085_7.8;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 38 54 507 507_CNP0067669 0.8842365718055396
0.7599671698738311 InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20) 305.0;1773.0;1219.0;448.0;1724.0;1685.0;1785.0;1585.0;1685.0;1785.0;1773.0;1225.0;1573.0;1573.0;1572.0;1661.0;1761.0;1861.0;665.0;765.0;865.0;1148.0;1248.0;1625.0;908.0;796.0;896.0;1556.0;405.0;1784.0;1572.0;348.0;348.0;448.0;908.0;696.0;696.0;708.0;808.0;908.0;720.0;360.0;460.0 2 89.0388:C([C]O[C])(=[N])[O];104.0492:[c]1[c][c]n[c]c1-[c][c];105.0452:[c]1[c][c]n[c]c1-[c][n];115.0551:[C]([C])N=C([C]O[C])[O];116.049:[C]([C])c([c]C(=O)[O])o;128.0505:[C]([C])([c]o[n])N=C([C])[O];129.0573:[C]([C])([c]o[n])N=C([C])[O];140.0495:[C]([C])([c]o[n])N=[C][C]O[C];142.0654:[C]([C])([c]o[n])N=[C][C]O[C];143.0741:[C]([C])([c]o[n])N=[C][C]O[C];146.0621:C([C]O[C])(=N[C][c]o[n])[O];158.0577:[C]([C])([c]o[n])N=C([C]O[C])[O];163.0364:[c]([c])c([c])-c1c([c]on1)C(=O)[O];169.0529:[C]([C])(c([c])o[n])N=C([C]O[C])[O];170.0613:[C]([C])([c]on[c])N=C([C]O[C])[O];188.0614:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];189.0709:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];190.0757:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];200.062:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;201.0692:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;202.077:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;203.0737:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C][O];204.0809:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C][O];205.0862:[c]1[c][c]n[c]c1-[c]c(c([C][C])o)C(=O)[O];212.0715:[C]([C])(c1c([c]no1)C(=O)[O])N=[C][C]O[C];216.0807:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;217.0888:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;218.0946:[c]1[c][c]n[c]c1-c2c(c([C]([C])[N])on2)[C][O];219.0802:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)C(=O)[O];219.0987:[c]1[c][c]n[c]c1-[c]no[c][C]([C])N=C([C])[O];220.076:[c]([c])[c]-c1[c]c([C]([C])N=C([C]O[C])[O])on1;227.0759:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];228.081:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];229.0843:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];230.0961:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C])[O])on2;244.077:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;245.0845:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;246.0914:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;247.0953:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;248.0996:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;256.0763:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=[C][C])on2)C(=O)[O];274.0867:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O];275.0898:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O] 305.10117058000003 CNP0015431 C14H15N3O5 89.0388:[C3H6NO2]+H+;104.0492:[C7H3N+2H]+H+;105.0452:[C6H4N2]+H+;115.0551:[C5H10NO2-H]+;116.049:[C5H5O3+2H]+H+;128.0505:[C5H6N2O2+H]+H+;129.0573:[C5H6N2O2+2H]+H+;140.0495:[C6H8N2O2]+;142.0654:[C6H8N2O2+H]+H+;143.0741:[C6H8N2O2+2H]+H+;146.0621:[C5H7N2O3+2H]+H+;158.0577:[C6H10N2O3]+;163.0364:[C8H4NO3]+H+;169.0529:[C7H9N2O3]+;170.0613:[C7H10N2O3]+;188.0614:[C11H9NO2]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C11H7N2O2]+H+;201.0692:[C11H7N2O2+H]+H+;202.077:[C11H7N2O2+2H]+H+;203.0737:[C11H9N2O2+H]+H+;204.0809:[C11H9N2O2+2H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C9H9N2O4+2H]+H+;216.0807:[C11H8N3O2+H]+H+;217.0888:[C11H8N3O2+2H]+H+;218.0946:[C11H9N3O2+2H]+H+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C11H11N2O3]+H+;227.0759:[C9H11N2O5]+;228.081:[C9H11N2O5]+H+;229.0843:[C9H11N2O5+H]+H+;230.0961:[C12H9N3O2+2H]+H+;244.077:[C12H10N3O3]+;245.0845:[C12H10N3O3]+H+;246.0914:[C12H11N3O3]+H+;247.0953:[C12H11N3O3+H]+H+;248.0996:[C12H11N3O3+2H]+H+;256.0763:[C13H9N3O3]+H+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H11N3O4+H]+H+ UHFFFAOYSA BLQFOFIPERVOIC 667.0818592799016 89.0388_8.4;104.0492_6.5;105.0452_6.7;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;140.0495_8.7;142.0654_7.5;143.0741_47.6;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0015431 0.8860180759759434
0.7216025141543655 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 958.0;958.0;1365.0;1213.0;808.0;1013.0;1113.0;1201.0;708.0;696.0;653.0;1213.0;1460.0;1058.0;958.0;958.0;1058.0;1158.0;1784.0;1684.0;1584.0;1266.0;1266.0;1170.0;1934.0;765.0;865.0;1055.0;1058.0;1155.0;896.0;1630.0;1784.0;1423.0;1323.0;1223.0;653.0;653.0;753.0;610.0;610.0;808.0;908.0 2 89.0388:[c]1[c][c]c([c][c]1)[C];104.0492:[c]1[c][c]c([c][c]1)[C][N];115.0551:[C]([C])OC([C][C][N])=O;128.0505:C([C])(=[C][C]=O)N=C([N])[O];140.0495:C1([C])=C([C][N]C(=N1)[O])[C]=O;153.0579:[C]([C])OC([C]=C([C])N=[C][N])=O;154.065:[C]([C])OC([C]=C([C])N=[C][N])=O;158.0577:C([C])(=[C]C(=O)O[C])N=C([N])[O];165.0699:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0529:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0613:[C]([C])OC([C]=C([C])N=C([N])[O])=O;178.0651:[c]1[c][c]c(c([c]1)N(=O)=O)[C][N][C]=[N];180.081:[c]1[c][c]c(c([c]1)N=O)[C][N]C(=[N])[O];188.0614:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];189.0709:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];190.0757:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];191.0854:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];192.085:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];200.062:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];201.0692:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];202.077:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];203.0737:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=C([C])[N])[N];204.0809:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=C([C])[N])[N];205.0862:[c]1[c][c]c(c([c]1)N(=O)=O)[C]C(=[C][C])[C]=O;212.0715:[C]([C])OC(C(=[C][C])[C]([c][c]N(=O)=O)[N])=O;216.0807:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0888:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0946:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];219.0802:[c]1[c][c]c(c([c]1)N(=O)=O)[C][C]=C([C])N=[C][O];219.0987:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];220.076:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2[C]=[C]N=C([N]2)[O];220.1024:[C]([C])OC([C][C](c1[c][c][c][c][c]1)[N][C][O])=O;227.0759:[C]([C])OC(C1=C([C])N=[C][N][C]1[c][c][c][c][c])=O;228.081:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;229.0843:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;230.0961:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;244.077:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];245.0845:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0914:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0953:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;248.0996:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;274.0867:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C];275.0898:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C] 305.10117058 CNP0124145 C14H15N3O5 89.0388:[C7H5]+;104.0492:[C7H6N]+;115.0551:[C5H7NO2+H]+H+;128.0505:[C5H5N2O2+2H]+H+;140.0495:[C6H6N2O2+H]+H+;153.0579:[C7H8N2O2]+H+;154.065:[C7H8N2O2+H]+H+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H9N2O2]+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H10N2O3]+;178.0651:[C8H5N3O2+2H]+H+;180.081:[C8H7N3O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C11H10N2O2-2H]+;201.0692:[C11H10N2O2-H]+;202.077:[C11H10N2O2]+;203.0737:[C10H9N3O2]+;204.0809:[C10H9N3O2]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C9H10N2O4+H]+H+;216.0807:[C12H10N2O2+H]+H+;217.0888:[C12H10N2O2+2H]+H+;218.0946:[C11H10N3O2+H]+H+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C10H7N3O3+2H]+H+;220.1024:[C12H12NO3+H]+H+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H14N2O2-H]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H13NO4]+;248.0996:[C13H13NO4]+H+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA IXWFTGMONIZBQL 633.4062389603774 89.0388_8.4;104.0492_6.5;115.0551_19.0;128.0505_20.6;140.0495_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0124145 0.857230364577552
0.7211043489617878 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 958.0;958.0;1365.0;1213.0;808.0;1013.0;1113.0;1201.0;708.0;696.0;653.0;1213.0;1460.0;1058.0;958.0;958.0;1058.0;1158.0;1784.0;1684.0;1584.0;1266.0;1266.0;1170.0;2341.0;765.0;865.0;1055.0;1058.0;1155.0;896.0;1630.0;1784.0;1423.0;1323.0;1223.0;653.0;653.0;753.0;610.0;610.0;808.0;908.0 2 89.0388:[c]1[c][c][c][c]c1[C];104.0492:[c]1[c][c][c][c]c1[C][N];115.0551:[C]([C])OC([C][C][N])=O;128.0505:C([C])(=[C][C]=O)N=C([N])[O];140.0495:C1([C])=C([C][N]C(=N1)[O])[C]=O;153.0579:[C]([C])OC([C]=C([C])N=[C][N])=O;154.065:[C]([C])OC([C]=C([C])N=[C][N])=O;158.0577:C([C])(=[C]C(=O)O[C])N=C([N])[O];165.0699:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0529:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0613:[C]([C])OC([C]=C([C])N=C([N])[O])=O;178.0651:[c]1[c][c]c([c]c1[C][N][C]=[N])N(=O)=O;180.081:[c]1[c][c]c([c]c1[C][N]C(=[N])[O])N=O;188.0614:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;189.0709:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;190.0757:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;191.0854:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;192.085:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;200.062:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;201.0692:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;202.077:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;203.0737:[c]1[c][c]c([c]c1[C]([C]=C([C])[N])[N])N(=O)=O;204.0809:[c]1[c][c]c([c]c1[C]([C]=C([C])[N])[N])N(=O)=O;205.0862:[c]1[c][c]c([c]c1[C]C(=[C][C])[C]=O)N(=O)=O;212.0715:[C]([C])OC([C][C](c([c])[c][c]N(=O)=O)[N])=O;216.0807:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0888:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0946:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;219.0802:[c]1[c][c]c([c]c1[C][C]=C([C])N=[C][O])N(=O)=O;219.0987:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;220.076:[c]1[c][c]c([c]c1[C]2[C]=[C]N=C([N]2)[O])N(=O)=O;220.1024:[C]([C])OC([C][C](c1[c][c][c][c][c]1)[N][C][O])=O;227.0759:[C]([C])OC(C1=C([C])N=[C][N][C]1c([c][c][c])[c])=O;228.081:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;229.0843:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;230.0961:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;244.077:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];245.0845:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0914:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0953:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;248.0996:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;274.0867:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O;275.0898:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O 305.10117058 CNP0031361 C14H15N3O5 89.0388:[C7H5]+;104.0492:[C7H6N]+;115.0551:[C5H7NO2+H]+H+;128.0505:[C5H5N2O2+2H]+H+;140.0495:[C6H6N2O2+H]+H+;153.0579:[C7H8N2O2]+H+;154.065:[C7H8N2O2+H]+H+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H9N2O2]+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H10N2O3]+;178.0651:[C8H5N3O2+2H]+H+;180.081:[C8H7N3O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C11H10N2O2-2H]+;201.0692:[C11H10N2O2-H]+;202.077:[C11H10N2O2]+;203.0737:[C10H9N3O2]+;204.0809:[C10H9N3O2]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C9H9N2O4+2H]+H+;216.0807:[C12H10N2O2+H]+H+;217.0888:[C12H10N2O2+2H]+H+;218.0946:[C11H10N3O2+H]+H+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C10H7N3O3+2H]+H+;220.1024:[C12H12NO3+H]+H+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H14N2O2-H]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H13NO4]+;248.0996:[C13H13NO4]+H+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA PPBNQKLDXXHPMH 632.9689609093421 89.0388_8.4;104.0492_6.5;115.0551_19.0;128.0505_20.6;140.0495_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0031361 0.8577091743007947
0.683056899466884 InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3 1332.0;1672.0;2045.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;1684.0;708.0;708.0;1584.0;1784.0;1325.0;1584.0;1584.0;1684.0;1785.0;1784.0;1684.0;1584.0;1584.0;1684.0;2045.0;1225.0;1325.0;2044.0;1684.0;2144.0;1584.0;1180.0;1080.0;1080.0;1180.0;1080.0;1080.0;1180.0;1280.0;2044.0;1280.0;360.0;460.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[C](=[C]c1[c][c][c][c][c]1)[c];116.049:[c]1[c][c][c]c([c]1)n[c][c];128.0505:[c]1[c][c]c2c([c]1)n[c][c][c]2;129.0573:[c]1[c][c]c2c([c]1)n[c][c][c]2;130.0644:[c]1[c][c][c]c([c]1)n[c][C]=[C];140.0495:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;142.0654:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;143.0741:[c]1[c][c][c]c([c]1)nc([C]=[C])[c];144.0777:[c]1[c][c][c]c([c]1)nc([C]=[C])[c];146.0621:[c]1[c][c]c2c([c]1)n[c][c]c2[O];153.0579:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;154.065:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;158.0577:[c]1[c][c]c2c([c]1)n[c][c]c2O[C];163.0364:[c]1[c][c]c2c([c]1)nc([C]=[C][c])[c][c]2;169.0529:[c]1[c][c]c2c([c]1)nc([C]=[C])[c]c2[O];170.0613:[c]1[c][c]c2c([c]1)nc([C]=[C])[c]c2[O];178.0651:[c]1[c][c]c2c([c]1)nc([C]=[C][c][c])[c][c]2;180.081:[c]1[c][c]c2c([c]1)nc([C]=[C][c][c])[c][c]2;188.0614:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)c([c])[n];190.0757:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;191.0854:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;192.085:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;200.062:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)c([c][c])[n];201.0692:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;202.077:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;203.0737:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;204.0809:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;205.0862:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;212.0715:[C](=[C]c1[c][c][c]c([c]1)O[C])c([c][c]O[C])[n];216.0807:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];217.0888:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];218.0946:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];219.0802:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c]c2[O];219.0987:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];220.076:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c]c2[O];227.0759:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;228.081:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;229.0843:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;230.0961:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;244.077:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];245.0845:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];246.0914:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];247.0953:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];248.0996:[c]([c])c1c([c])c([c]c([C]=[C]c2[c][c][c][c][c]2)n1)O[C];256.0763:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c]c([c]3)O[C])[c][c]2;274.0867:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2;275.0898:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2 305.10519334 CNP0211009 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H4N+H]+H+;115.0551:[C9H5+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;163.0364:[C12H6N-H]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C13H7N]+H+;180.081:[C13H7N+2H]+H+;188.0614:[C11H8NO2+H]+H+;190.0757:[C14H8N]+;191.0854:[C14H8N]+H+;192.085:[C14H8N+H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C15H9N-2H]+;202.077:[C15H9N-H]+;203.0737:[C15H9N]+;204.0809:[C15H9N]+H+;205.0862:[C15H9N+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H11O3]+H+;217.0888:[C13H11O3+H]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C15H10NO-H]+;219.0987:[C16H10N+2H]+H+;220.076:[C15H10NO]+;227.0759:[C17H10N-H]+;228.081:[C17H10N]+;229.0843:[C17H10N]+H+;230.0961:[C17H10N+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H12NO+H]+H+;256.0763:[C18H12NO-2H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA CSEYCWDCFXVBDU 599.5717769834466 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0211009 0.9075316129042432
0.6244137314424653 InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3 972.0;1672.0;1148.0;796.0;1321.0;1308.0;1308.0;1213.0;1013.0;1013.0;1091.0;696.0;2032.0;1903.0;1013.0;1125.0;1025.0;2132.0;1932.0;405.0;1256.0;2132.0;2132.0;2032.0;972.0;972.0;1072.0;2132.0;2032.0;808.0;1256.0;1156.0;1056.0;2132.0;1056.0;2044.0;1156.0;708.0;1256.0;1156.0;1056.0;1056.0;1156.0;1068.0;1068.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]([c][c])[c][c]N=[C][C];105.0696:[c]1[c][c]c([C][C])[c][c]1;116.049:[c]1[c][c][c]c([c]1)N=[C][C];128.0505:[c]1[c][c]c([c][c][C][C])[c][c]1;129.0573:[c]1[c][c][c]c([c]1)N=C([C])[c];130.0644:[c]1[c][c][c]c([c]1)N=C([C])[c];140.0495:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;142.0654:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;143.0741:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;144.0777:[c]1[c][c]c([C][C])c([c]1)N=[C][C];146.0621:[c]1[c][c]c(C([C])=O)c([c]1)N=[C];153.0579:[c]1[c][c]c([c][c]C([C])=N[c])[c][c]1;154.065:[c]1[c][c]c([C][C])c([c]1)N=C([C])[c];158.0577:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;169.0529:[c]1[c][c]c([c]c(C([C])=[N])c=O)[c][c]1;170.0613:[c]1[c][c]c([c]c(C([C])=[N])c=O)[c][c]1;178.0651:[c]1[c][c]c([c][c]C([C])=N[c][c][c])[c][c]1;180.081:[c]1[c][c]c([c][c]C([C])=N[c][c][c])[c][c]1;188.0614:[c]1[c][c]c2[c]c(C([C])=[N])c(=O)oc2[c]1;189.0709:[c]1[c][c][c]c([c]1)N=C([C])c([c])c(=O)o;190.0757:C([C])(c([c])c=O)=Nc([c])c([c])C([C])=O;191.0854:[c]([c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;192.085:[c]([c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;200.062:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;201.0692:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;202.077:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;204.0809:[c]([c][c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;205.0862:C([C])(c([c])c(=O)o)=Nc([c])c([c])C([C])=O;212.0715:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c=O;216.0807:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;217.0888:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;218.0946:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;219.0802:[c]([c])c(c([c])C([C])=O)N=C([C])c([c])c(=O)o;219.0987:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;220.076:[c]([c])[c][c]N=C([C])c([c]c1[c][c][c][c][c]1)c=O;220.1024:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;229.0843:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c(=O)o;244.077:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;245.0845:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;246.0914:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;247.0953:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;248.0996:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;274.0867:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O;275.0898:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O 305.10519334 CNP0043205 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H7N-H]+;105.0696:[C8H7+H]+H+;116.049:[C8H7N-H]+;128.0505:[C10H8]+;129.0573:[C9H7N]+;130.0644:[C9H7N]+H+;140.0495:[C10H8N-2H]+;142.0654:[C10H8N]+;143.0741:[C10H8N]+H+;144.0777:[C10H10N]+;146.0621:[C9H7NO]+H+;153.0579:[C11H8N-H]+;154.065:[C11H10N-2H]+;158.0577:[C10H8NO]+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;178.0651:[C13H10N-2H]+;180.081:[C13H10N]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;191.0854:[C14H11N-2H]+;192.085:[C14H11N-H]+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;204.0809:[C15H12N-2H]+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C16H12N-2H]+;217.0888:[C16H12N-H]+;218.0946:[C16H12N]+;219.0802:[C12H10NO3+2H]+H+;219.0987:[C16H12N]+H+;220.076:[C15H11NO-H]+;220.1024:[C16H12N+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H12NO-2H]+;245.0845:[C17H12NO-H]+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H12NO2]+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA JKYDDZCCPXCBML 548.0961407842046 89.0388_8.4;104.0492_6.5;105.0696_8.1;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 45 54 507 507_CNP0043205 0.7997973162780045
0.6215961946638132 InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19) 1549.0;1201.0;1549.0;653.0;753.0;348.0;348.0;1934.0;1201.0;2120.0;1324.0;1224.0;2120.0;2020.0;1920.0;1324.0;1224.0;1729.0;1629.0;1324.0;1224.0;1584.0;1324.0;1224.0;1058.0;2242.0;1158.0;2142.0;1784.0;1466.0;1158.0;1058.0;1013.0;958.0;958.0;1058.0;1784.0;1213.0;1013.0;1061.0 2 115.0551:C([C]N([C])[C]=O)(=[N])[O];128.0505:[C]1([C])C([N][C]C(=N1)[O])=O;129.0573:[C]([C])(C(=[N])[O])N([C])[C]=O;140.0495:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0654:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;153.0579:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.065:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];163.0364:[c][c]c([C][C][C]=O)[c][c]N(=O)=O;165.0699:[c]1[c]c([C][C]N=[C][O])[c][c]c1[O];169.0529:c([c])([C][C]N=[C][O])[c][c]N(=O)=O;178.0651:[C]1[C][C]N2[C]1C(=N[C]([C][c])C2=O)[O];180.081:[C]1[C][C]N2[C]1C(=N[C]([C][c])C2=O)[O];188.0614:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];189.0709:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];190.0757:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];191.0854:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];192.085:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];202.077:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c])C2=O)[O];203.0737:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c])C2=O)[O];204.0809:[C]1[C][C]N2[C]1C(=N[C]([C]c([c])[c])C2=O)[O];205.0862:[C]1[C][C]N2[C]1C(=N[C]([C]c([c])[c])C2=O)[O];216.0807:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c][c])C2=O)[O];217.0888:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];218.0946:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];219.0802:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];219.0987:[C]1[C][C]N([C]1[C][O])C([C][C][c][c][c][c][O])=O;220.076:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];220.1024:[C]1[C][C]N([C]1[C][O])C([C][C][c][c][c][c][O])=O;227.0759:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c][c])[c])C2=O)[O];228.081:[C]1[C][C]N([C]1)C([C]([C]c2[c][c]c([c][c]2)[O])[N])=O;229.0843:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];230.0961:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];244.077:[C]1[C][C]N([C]1)C([C][C]c2[c][c][c]c([c]2)N(=O)=O)=O;245.0845:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];246.0914:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];247.0953:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];248.0996:[C]1[C][C]N2[C]1[C]=N[C]([C]c([c])[c][c]N(=O)=O)C2=O;256.0763:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c]c([c]2)N(=O)=O)[O];274.0867:[C]([C])[C]1C(=N[C]([C]c2[c][c][c]c([c]2)N(=O)=O)C([N]1)=O)[O];275.0898:[C]1[C][C]N([C]1)C([C]([C]c2[c][c]c(c([c]2)N(=O)=O)[O])[N])=O 305.10117058 CNP0088407 C14H15N3O5 115.0551:[C4H4N2O2+2H]+H+;128.0505:[C5H5N2O2+2H]+H+;129.0573:[C5H6N2O2+2H]+H+;140.0495:[C6H8N2O2]+;142.0654:[C6H8N2O2+H]+H+;153.0579:[C7H9N2O2]+;154.065:[C7H9N2O2]+H+;163.0364:[C8H6NO3-H]+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C7H6N2O3+2H]+H+;178.0651:[C9H11N2O2-H]+;180.081:[C9H11N2O2]+H+;188.0614:[C10H10N2O2-2H]+;189.0709:[C10H10N2O2-H]+;190.0757:[C10H10N2O2]+;191.0854:[C10H12N2O2-H]+;192.085:[C10H12N2O2]+;202.077:[C11H12N2O2-2H]+;203.0737:[C11H12N2O2-H]+;204.0809:[C11H13N2O2-H]+;205.0862:[C11H13N2O2]+;216.0807:[C12H12N2O2]+;217.0888:[C12H14N2O2-H]+;218.0946:[C12H14N2O2]+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C12H14NO3-H]+;220.076:[C11H9N2O3+2H]+H+;220.1024:[C12H14NO3]+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H15N2O2-2H]+;230.0961:[C13H15N2O2-H]+;244.077:[C13H12N2O3]+;245.0845:[C13H13N2O3]+;246.0914:[C13H13N2O3]+H+;247.0953:[C13H13N2O3+H]+H+;248.0996:[C12H11N3O3+2H]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H14N3O4-H]+ UHFFFAOYSA ITINUQXUQFAVER 545.6229712218868 115.0551_19.0;128.0505_20.6;129.0573_28.5;140.0495_8.7;142.0654_7.5;153.0579_12.1;154.065_63.4;163.0364_12.1;165.0699_12.4;169.0529_19.0;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0088407 0.7997417363210685
0.6210767002581082 InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3 1201.0;1977.0;1496.0;753.0;1324.0;1877.0;2077.0;1772.0;1224.0;1977.0;1672.0;1672.0;1977.0;1977.0;2077.0;753.0;1977.0;1396.0;1396.0;753.0;653.0;653.0;1967.0;1596.0;1244.0;1144.0;1044.0;1044.0;2067.0;1091.0;1091.0;1191.0;653.0;1291.0;653.0;2141.0;2141.0;1224.0;1103.0;1103.0;1203.0;1303.0;1091.0;1091.0 2 89.0388:C([C][N])(=O)O[C];104.0492:[c]1[c]c([c])[c][c]c1[N];115.0551:[C]([C])OC([C]([C])[N])=O;116.049:[C]([C])OC([C][C]=O)=O;128.0505:[c]1[c][c]c2[c][c][c][c]c2[c]1;140.0495:[c]1[c]c2[c][c][c][c]c2[c]c1[N];142.0654:[c]1[c]c2[c][c][c][c]c2[c]c1[N];146.0621:[c]1[c]c([c])[c]c2c1[N][C]C2=O;153.0579:[c]1[c][c]c2[c]c([c][c])[c][c]c2[c]1;154.065:[c]1[c]c2[c]c([c])[c][c]c2[c]c1[N];158.0577:[c]1[c]c([c])c([c])c2c1[N][C]C2=O;163.0364:[c]([c])c1[c]C([C](C(=O)O[C])[N]1)=O;165.0699:[c]([c])c1[c]c2c([c][c][c][c]2)[c]c1[c];169.0529:[c]1[c]c2[c][c][c][c]c2c(c1[N])[C]=O;170.0613:[c]1[c]c2[c][c][c][c]c2c(c1[N])[C]=O;178.0651:[c]1[c][c]c2[c]c3[c][c][c][c]c3[c]c2[c]1;180.081:[c]([c])c1[c]c2c([c][c]c([c]2)[N])[c]c1[c];188.0614:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];189.0709:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];190.0757:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];191.0854:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];192.085:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];200.062:[C]([C])OC([C]1[C]c2[c]c([c][c]c2[N]1)[c])=O;201.0692:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C])[N];202.077:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];203.0737:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];204.0809:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];205.0862:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];212.0715:[C]([C])OC([C]1[C]c2c([c])c([c][c]c2[N]1)[c])=O;216.0807:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;217.0888:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;218.0946:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;219.0802:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C]=O)[N];219.0987:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;220.076:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C]=O)[N];227.0759:[C]([C])OC([C]C([c][c][c]c1[c][c][c][c][c]1)=O)=O;228.081:[C]([C])OC([C]C([c][c][c]c1[c][c][c][c][c]1)=O)=O;229.0843:[C]([C])OC([C]1C(c2c([c])c([c][c]c2[N]1)[c])=O)=O;244.077:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;245.0845:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;246.0914:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;247.0953:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;274.0867:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4;275.0898:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4 305.10519334 CNP0422609 C19H15NO3 89.0388:[C3H4NO2+2H]+H+;104.0492:[C7H4N+H]+H+;115.0551:[C5H7NO2+H]+H+;116.049:[C5H6O3+H]+H+;128.0505:[C10H6+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C12H8]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H6NO+H]+H+;163.0364:[C8H6NO3-H]+;165.0699:[C13H7+H]+H+;169.0529:[C11H5NO+H]+H+;170.0613:[C11H5NO+2H]+H+;178.0651:[C14H8+H]+H+;180.081:[C13H8N+H]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C14H9N-H]+;191.0854:[C14H9N]+;192.085:[C14H9N]+H+;200.062:[C12H10NO2]+;201.0692:[C15H9N-2H]+;202.077:[C15H10N-2H]+;203.0737:[C15H10N-H]+;204.0809:[C15H10N]+;205.0862:[C15H10N]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C16H10N]+;217.0888:[C16H10N]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C15H9NO]+;219.0987:[C16H10N+2H]+H+;220.076:[C15H9NO]+H+;227.0759:[C14H11O3]+;228.081:[C14H11O3]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;274.0867:[C18H12NO2]+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA QADWJJDYZKEKTF 545.1669708737393 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;140.0495_8.7;142.0654_7.5;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;274.0867_269.6;275.0898_44.4 44 54 507 507_CNP0422609 0.8039130975013384
0.616556802466735 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 1729.0;1529.0;1629.0;1629.0;1529.0;1529.0;1572.0;1672.0;1772.0;1672.0;1572.0;1324.0;1224.0;1584.0;1324.0;1224.0;1529.0;1772.0;1572.0;1672.0;1784.0;1684.0;1584.0;1529.0;653.0;653.0;753.0;853.0;1224.0;1784.0;808.0;908.0 2 158.0577:[C]([C])[N]C(C(=[C]c([c])[c])C#N)=O;163.0364:[c]([C]=C(C#N)[C]=O)[c]c([c][O])[O];178.0651:[C]([C])[N]C(C(=[C][c][c][c][O])C#N)=O;188.0614:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;189.0709:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;190.0757:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;191.0854:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;192.085:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;201.0692:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;202.077:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;203.0737:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;204.0809:[C]([C])N([C][C])C(C(=[C][c][c][c][O])C#N)=O;205.0862:[C]([C])N([C][C])C(C(=[C][c][c][c][O])C#N)=O;216.0807:[C]([C])N([C][C])C(C(=[C][c][c][c][c][O])C#N)=O;217.0888:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;218.0946:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;219.0802:[C]([C])[N]C(C(=[C]c([c])[c]c([c][O])[O])C#N)=O;219.0987:[C]([C])N([C][C])C([C]=[C]c([c])[c]c([c][O])[O])=O;220.076:[C]([C])N([C])C(C(=[C][c][c]c([c][O])[O])C#N)=O;220.1024:[C]([C])N([C][C])C([C]=[C]c([c])[c]c([c][O])[O])=O;227.0759:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;228.081:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;229.0843:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;230.0961:[C]([C])N([C][C])C(C(=[C]c([c][c][c][O])[c])C#N)=O;244.077:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;245.0845:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;246.0914:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;247.0953:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;248.0996:[C]([C])N([C][C])C(C(=[C]c([c][c]N(=O)=O)[c])C#N)=O;256.0763:[C]([C])N([C][C])C(C(=[C]c([c]c([c])N(=O)=O)[c])C#N)=O;274.0867:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O;275.0898:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O 305.10117058000003 CNP0021786 C14H15N3O5 158.0577:[C9H8N2O-2H]+;163.0364:[C8H4NO3]+H+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H10N2O2]+H+;192.085:[C10H10N2O2+H]+H+;201.0692:[C11H11N2O2-2H]+;202.077:[C11H11N2O2-H]+;203.0737:[C11H11N2O2]+;204.0809:[C11H13N2O2-H]+;205.0862:[C11H13N2O2]+;216.0807:[C12H12N2O2]+;217.0888:[C12H14N2O2-H]+;218.0946:[C12H14N2O2]+;219.0802:[C11H10N2O3]+H+;219.0987:[C12H15NO3-2H]+;220.076:[C11H11N2O3]+H+;220.1024:[C12H15NO3-H]+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H13N2O2-H]+;229.0843:[C13H13N2O2]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H12N2O3+2H]+H+;248.0996:[C12H13N3O3]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA JRURYQJSLYLRLN 541.1995076174977 158.0577_8.2;163.0364_12.1;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0021786 0.7962692700639926
0.6097954631238311 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 1224.0;2241.0;2141.0;2141.0;1834.0;1989.0;1944.0;1629.0;1529.0;1373.0;1373.0;1473.0;1573.0;1529.0;1530.0;1430.0;1330.0;1330.0;1430.0;2067.0;1629.0;1025.0;1025.0;1125.0;1330.0;1225.0;1430.0;1967.0;1224.0;1068.0;1068.0;1025.0;1025.0;1125.0;820.0;720.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;115.0551:[c]1[c][c]c([c][c][c])[c][c]1;146.0621:[c]([c][c][c][c][c][N]C([C])=O)[c];158.0577:[c]([c])c([c][c][N]C([C])=O)[c][c][c];165.0699:[c]1[c][c]c2[c][c]c([c][C][C])[c]c2[c]1;169.0529:[c]1[c][c]c2[c][c][c]c(c2[c]1)[c]O[C];170.0613:[C]1[C]c2[c][c][c][c]c2[c]N1C([C])=O;178.0651:[c]1[c][c]c2[c]c3c([c][C][C][N]3)[c]c2[c]1;180.081:[c]1[c][c]c2[c]c3c([c][C][C][N]3)[c]c2[c]1;188.0614:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;189.0709:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;190.0757:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;191.0854:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;192.085:[c]1[c][c]c2[c]c3c(c([C][C][N]3)[c])[c]c2[c]1;200.062:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;201.0692:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;202.077:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;203.0737:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;204.0809:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;205.0862:[c]1[c][c]c2[c]c3c([c][C][C]N3[C][C])[c]c2[c]1;212.0715:[C]1[C]c2[c]c3c(c4[c][c][c]c(c24)[N]1)O[C]O3;216.0807:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0888:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0946:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.0802:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];219.0987:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;220.076:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];220.1024:[c]1[c][c]c2[c]c3c(c([C][C]N3[C][C])[c])[c]c2[c]1;229.0843:[C]1[C]c2[c]c3c([c]c2c([c])N1C([C])=O)O[C]O3;244.077:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;245.0845:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;246.0914:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];247.0953:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];248.0996:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0867:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O];275.0898:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O] 305.10519334 CNP0291345 C19H15NO3 89.0388:[C7H5]+;115.0551:[C9H5+H]+H+;146.0621:[C9H8NO]+;158.0577:[C10H8NO]+;165.0699:[C13H9]+;169.0529:[C12H7O+H]+H+;170.0613:[C11H8NO]+;178.0651:[C13H9N-H]+;180.081:[C13H9N]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;192.085:[C14H10N]+;200.062:[C16H10-2H]+;201.0692:[C16H10-H]+;202.077:[C16H10]+;203.0737:[C16H10]+H+;204.0809:[C16H10+H]+H+;205.0862:[C15H12N-H]+;212.0715:[C13H8NO2+H]+H+;216.0807:[C16H10N]+;217.0888:[C16H10N]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C16H10O]+H+;219.0987:[C16H10N+2H]+H+;220.076:[C16H10O+H]+H+;220.1024:[C16H13N]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA FNUSCCFSHRMQQM 535.2645580579851 89.0388_8.4;115.0551_19.0;146.0621_8.7;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0291345 0.8207331540915894
0.5625334169447254 InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2 2184.0;2296.0;1889.0;1834.0;2141.0;1834.0;1934.0;2196.0;2196.0;2089.0;1989.0;1889.0;1889.0;1989.0;2089.0;2089.0;1989.0;1877.0;1989.0;1373.0;1473.0;1573.0;2044.0;1944.0;1944.0;1944.0;1585.0;1485.0;1224.0;1385.0;1473.0;1373.0;1373.0;1473.0;1573.0;765.0;665.0 2 89.0388:[c]([c])c([c][c][c])[c];104.0492:[C]1[C]c([c])[c][c]N1[C];115.0551:[c]1[c][c]c([c][c]1)c([C])[c];146.0621:[c]1[c][c]c([c][c]1)[c][C]O[C][N];158.0577:[c]([c])c([c][c][c])c1[C]O[C][N][c]1;169.0529:[c]1[c][c]c2c([c]1)[c][c][c]c2[C]O[C];170.0613:[c]1[c][c]c2c([c]1)[c][c][c]c2[C]O[C];188.0614:[C]1[C]c2[c]c3c([c]c2[c]N1[C])O[C]O3;189.0709:[C]1[C]c([c][c]O[C])[c]c2[c][C]O[C]N12;190.0757:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];191.0854:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];192.085:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];200.062:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;201.0692:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;202.077:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;203.0737:[c]1[c][c]c2c([c]1)[c]c3c([C][C][N]c3c2[C])[c];204.0809:[c]1[c][c]c2c([c]1)[c]c3c([C][C][N]c3c2[C])[c];205.0862:[C]([C]c1[c]c2c([c][c]1)O[C]O2)[N][C]O[C];212.0715:[c]1[c][c]c2c([c]1)c([c]c3c2[C]O[C][N]3)[c][O];216.0807:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;217.0888:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;218.0946:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;219.0802:[C]1[C]c2[c][c][c]c3[c]c([c])c4[C]O[C]N1c4c23;219.0987:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];220.076:[C]1[C]c2[c][c][c]c3[c]c([c])c4[C]O[C]N1c4c23;220.1024:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];227.0759:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;228.081:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;229.0843:[C]1[C]c2[c]c3c([c]c2c4[c][C]O[C]N14)O[C]O3;230.0961:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;244.077:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;245.0845:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;246.0914:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;247.0953:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;248.0996:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;274.0867:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5;275.0898:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5 305.10519334 CNP0290825 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;146.0621:[C9H8NO]+;158.0577:[C10H8NO]+;169.0529:[C12H8O]+H+;170.0613:[C12H8O+H]+H+;188.0614:[C11H9NO2]+H+;189.0709:[C11H11NO2]+;190.0757:[C14H10N-2H]+;191.0854:[C14H10N-H]+;192.085:[C14H10N]+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0737:[C15H11N-2H]+;204.0809:[C15H11N-H]+;205.0862:[C11H11NO3]+;212.0715:[C13H8NO2+H]+H+;216.0807:[C16H9N]+H+;217.0888:[C16H9N+H]+H+;218.0946:[C16H9N+2H]+H+;219.0802:[C15H10NO-H]+;219.0987:[C16H13N]+;220.076:[C15H10NO]+;220.1024:[C16H13N]+H+;227.0759:[C17H11N-2H]+;228.081:[C17H11N-H]+;229.0843:[C13H11NO3]+;230.0961:[C17H11N]+H+;244.077:[C17H11NO-H]+;245.0845:[C17H11NO]+;246.0914:[C17H11NO]+H+;247.0953:[C17H11NO+H]+H+;248.0996:[C17H11NO+2H]+H+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA JZAGSFNUXMIAPB 493.7790111971061 89.0388_8.4;104.0492_6.5;115.0551_19.0;146.0621_8.7;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0290825 0.7908426263357756
0.5155019403778615 InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3 1684.0;1772.0;1672.0;808.0;896.0;796.0;2570.0;696.0;796.0;448.0;2610.0;1534.0;1534.0;1573.0;1746.0;1634.0;1534.0;1325.0;1572.0;1225.0;1572.0;1225.0;1594.0;1684.0;1584.0;1584.0;1684.0;1646.0;1784.0;808.0;908.0 2 105.0696:[C]([C])[C][C]c([c])[c][c];128.0505:[c]([c]c([c]C([C])=O)[O])[O];140.0495:c([c])(C([C])=O)c([c][c][O])[O];146.0621:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];153.0579:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0364:[C]([C])c1[c]c([C]=O)c([c]c1[O])[O];165.0699:[c]([C])nc([C]C(c([c])[c][O])=O)[c];178.0651:[C]([C])[C]c1[c]c([C]=O)c([c]c1[O])[O];180.081:[C]([C])[C]c1[c]c([C]=O)c([c]c1[O])[O];192.085:[C]([C])[C][C]c1[c]c([C]=O)c([c]c1[O])[O];202.077:[C]([C])[C][C]c([c][c]C([C]c([c])[n])=O)[c][O];203.0737:[C]([C])c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];204.0809:[C]([C])c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];205.0862:[C]([C])[C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];212.0715:[C]([C])[C][C]c1[c]c(C([C][c][c])=O)c([c][c]1)[O];216.0807:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];217.0888:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0946:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];219.0802:[C]([C])[C][c][c][c]C([C]c1[c]sc([C])n1)=O;219.0987:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];220.076:[C]([C])[C][c][c][c]C([C]c1[c]sc([C])n1)=O;220.1024:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];229.0843:[c]([C])nc([C]C(c1[c]c([C])c([c]c1[O])[O])=O)[c];244.077:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];245.0845:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];246.0914:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];247.0953:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];248.0996:[C]([C])[C][C]c1[c]c(C([C][c][c]s)=O)c([c][c]1)[O];256.0763:[C]([C])[C][C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];274.0867:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O];275.0898:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 305.108564468 CNP0372731 C16H19NO3S 105.0696:[C8H10-H]+;128.0505:[C6H5O3+2H]+H+;140.0495:[C7H6O3+H]+H+;146.0621:[C10H11O-H]+;153.0579:[C8H6O3+2H]+H+;163.0364:[C9H8O3-H]+;165.0699:[C9H8NO2+2H]+H+;178.0651:[C10H10O3]+;180.081:[C10H10O3+H]+H+;192.085:[C11H13O3-H]+;202.077:[C12H14NO2-2H]+;203.0737:[C12H11O3]+;204.0809:[C12H11O3]+H+;205.0862:[C12H12O3]+H+;212.0715:[C14H14O2-2H]+;216.0807:[C13H13O3-H]+;217.0888:[C13H13O3]+;218.0946:[C13H15O3-H]+;219.0802:[C12H13NOS]+;219.0987:[C13H15O3]+;220.076:[C12H13NOS]+H+;220.1024:[C13H15O3]+H+;229.0843:[C13H12NO3-H]+;244.077:[C14H15NOS-H]+;245.0845:[C14H15NOS]+;246.0914:[C14H15NOS]+H+;247.0953:[C14H15NOS+H]+H+;248.0996:[C14H14O2S+H]+H+;256.0763:[C15H16NOS-2H]+;274.0867:[C15H14NO2S+H]+H+;275.0898:[C15H14NO2S+2H]+H+ UHFFFAOYSA ZUBFDQVPEIEKJL 452.49585308632703 105.0696_8.1;128.0505_20.6;140.0495_8.7;146.0621_8.7;153.0579_12.1;163.0364_12.1;165.0699_12.4;178.0651_8.1;180.081_7.0;192.085_7.8;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 31 54 507 507_CNP0372731 0.7497111299679414
0.494345583520419 InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3 1573.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;2045.0;2044.0;2649.0;1944.0;2548.0;2648.0;1225.0;1156.0;1056.0;1056.0;1156.0;1256.0;1203.0;360.0;460.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c([c]c2c1C([C]O2)=O)O[C];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;212.0715:[c]1[c]c([c][c]c1C([C]=[C][c][c]n[C])=O)O[C];219.0802:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;219.0987:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];220.076:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C])=O;228.081:[c]([c])[c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C])=O;229.0843:[c]1[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)O[C];244.077:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;245.0845:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;256.0763:[c]1[c][c]c2c([C]=C3[C]c4[c][c][c][c]c4O3)[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0393837 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H11NO-H]+;245.0845:[C17H11NO]+;246.0914:[C17H11NO]+H+;247.0953:[C17H11NO+H]+H+;248.0996:[C17H11NO+2H]+H+;256.0763:[C18H11NO-H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA CINQREOLZXOVRU 433.92528526772657 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0393837 0.7802510893326795
0.4840630310968221 InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2 1396.0;1596.0;1001.0;1101.0;1877.0;1101.0;1001.0;1449.0;1396.0;1396.0;1496.0;1596.0;753.0;653.0;653.0;2020.0;1056.0;958.0;1977.0;1058.0;696.0;1091.0;1091.0;1001.0;1001.0;1101.0;1291.0;348.0;448.0 2 89.0388:[c]1[c][c][c]c([c]1)[c];115.0551:[c]1[c][c]c-2c([c]1)[C][c][c]2;146.0621:[c]1[c][c][c]c([c]1)c(n[C][C])=O;158.0577:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;165.0699:[c]([c])c([c][c])c(n[C][C][C][O])=O;169.0529:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;170.0613:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;178.0651:[c]1[c][c]c([c][c]1)-[c][c]c2[c][c][c][c][c]2;188.0614:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;189.0709:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;190.0757:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0854:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;200.062:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;201.0692:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;202.077:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;205.0862:[c]([c])c1[c]-c([c]C1=O)n([C][C][C][O])c=O;212.0715:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C])c=O)=O;219.0802:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;219.0987:[c]1[c][c]c(c([c]1)c(n[C][C][C][O])=O)[c][C]=O;220.076:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;229.0843:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C][O])c=O)=O;244.077:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;245.0845:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0914:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0953:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;248.0996:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;256.0763:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C][C])c23)=O;274.0867:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0898:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0227627 C19H15NO3 89.0388:[C7H4]+H+;115.0551:[C9H4+2H]+H+;146.0621:[C9H8NO]+;158.0577:[C10H6NO+H]+H+;165.0699:[C9H10NO2]+H+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;178.0651:[C14H8+H]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H8NO]+H+;219.0987:[C12H11NO3+H]+H+;220.076:[C15H8NO+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;256.0763:[C18H12NO-2H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA AEVCRSQXDKOUMY 424.899495127325 89.0388_8.4;115.0551_19.0;146.0621_8.7;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 29 54 507 507_CNP0227627 0.8233952710167078
0.4578345422204308 InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22) 712.0;1685.0;896.0;1321.0;973.0;865.0;665.0;665.0;765.0;613.0;1420.0;1320.0;1308.0;1572.0;1144.0;1044.0;1320.0;1420.0;1520.0;1056.0;1056.0;1156.0;1772.0;808.0;2132.0;2132.0;2132.0;1532.0;348.0;1332.0;1256.0;1156.0;1056.0;1056.0;972.0;808.0;908.0 2 89.0388:[c]1[c][c][c]c([c]1)[C];104.0492:[c]1[c][c]c([c][N])[c][c]1;105.0696:[c]1[c][c][c]c([c]1)[C]=[C];116.049:[c]1[c][c]c(c([c])[N])[c][c]1;128.0505:[c]1[c][c][c]c([c]1)[C]=C([C])[C];140.0495:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];142.0654:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];143.0741:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];144.0777:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];146.0621:[c]1[c][c][c]c([c]1)[C]=C([C])[C][O];153.0579:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];154.065:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];158.0577:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c])[O];163.0364:[c]([c])c1[c]c([c]c(=O)o1)N=[C][O];169.0529:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c][c])[O];170.0613:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c][c])[O];188.0614:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;189.0709:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;190.0757:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;200.062:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;201.0692:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;202.077:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;205.0862:[c]1[c][c]c([c]N=C([C][C])[O])c([c]1)oc=O;212.0715:[c]1[c][c][c]c([c]1)[C]=C([C])C(=N[c][c]c=O)[O];219.0802:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];219.0987:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];220.076:[c]1[c][c]c(c([c])N=C(C([C])=[C][c][c][c])[O])[c][c]1;228.081:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c]c2[c][c][c][c][c]2;229.0843:[c]1[c][c]c2c([c]c(=O)oc2[c]1)N=C(C([C])=[C])[O];230.0961:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c]c2[c][c][c][c][c]2;244.077:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];245.0845:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];246.0914:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];247.0953:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];248.0996:[c]1[c][c][c]c([c]1)[C]=C([C])C(=N[c]c2[c][c][c][c][c]2)[O];274.0867:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23;275.0898:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23 305.10519334 CNP0204197 C19H15NO3 89.0388:[C7H6-H]+;104.0492:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;116.049:[C8H5N]+H+;128.0505:[C10H7]+H+;140.0495:[C10H8N-2H]+;142.0654:[C10H8N]+;143.0741:[C10H8N]+H+;144.0777:[C10H8N+H]+H+;146.0621:[C10H10O]+;153.0579:[C11H8N-H]+;154.065:[C11H8N]+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;188.0614:[C11H9NO2]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C12H10NO3+2H]+H+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H12NO-2H]+;228.081:[C17H12N-2H]+;229.0843:[C13H10NO3]+H+;230.0961:[C17H12N]+;244.077:[C17H12NO-2H]+;245.0845:[C17H12NO-H]+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA RFMCTOVKIPJYIV 401.87672543495785 89.0388_8.4;104.0492_6.5;105.0696_8.1;116.049_10.0;128.0505_20.6;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0204197 0.708703914635087
0.4518176662409752 InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;2779.0;1651.0;2679.0;2779.0;1803.0;1903.0;2415.0;1455.0;2679.0;1455.0;2648.0;1320.0;2515.0;1320.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:[C]([C])c1[c][c][c][c][c]1;115.0551:[C]([C])c1[c][c][c]c([c]1)[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:[C]([C])c1[c][c][c]c([c]1)[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:[C]([C])c1[c][c]c(c([c]1)[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];178.0651:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c]o;188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c][c][N];190.0757:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c][c][N];200.062:[c]1[c]c([C])[c]c2c([c]c(=O)oc12)-[c][c][N];201.0692:[c]1[c]c([C])[c]c2c([c]c(=O)oc12)-[c][c][N];202.077:[C]([C])c1[c][c]c(c([c]1)[c]-[c][c][N])oc=O;203.0737:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o;205.0862:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-c([c][N])o;212.0715:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c][c][N];216.0807:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];219.0987:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];227.0759:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];228.081:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];229.0843:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-c([c][N])o;230.0961:[C]([C])c1[c][c][c]c([c]1)[c]-[c]c(c2[c][c][c][c][c]2)[N];244.077:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;245.0845:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];248.0996:[C]([C])c1[c][c][c]c([c]1)[c]-c2c(c3[c][c][c][c]c3o2)[N];274.0867:[C]([C])c1[c][c][c]c([c]1)c([c]c=O)-c2[c]c3[c][c][c][c]c3o2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c][c][c]3)c2[N] 305.10519334 CNP0387056 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C10H7O3+2H]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H9NO]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H9NO]+H+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA YNLFLEBJGOCIKC 396.59524884683344 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 42 54 507 507_CNP0387056 0.7251365996215227
0.443029619206547 InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;2779.0;1651.0;2679.0;2779.0;1803.0;1903.0;2415.0;1455.0;2679.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c][c]c([C])[c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:[c]1[c]c([C])c([C])[c][c]1;115.0551:[c]1[c]c([C])c([C])[c]c1[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:[c]1[c]c([C])c([C])[c]c1[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:[c]1[c]c([C])c([C])c(c1[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];178.0651:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c]o;188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c][c][N];190.0757:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c][c]c([C])c2c1c([c]c(=O)o2)-[c][c][N];201.0692:[c]1[c][c]c([C])c2c1c([c]c(=O)o2)-[c][c][N];202.077:[c]1[c]c([C])c([C])c(c1[c]-[c][c][N])oc=O;203.0737:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o;205.0862:[c]([C])c([C])c1[c]c([c]c(=O)o1)-c([c][N])o;212.0715:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c][c][N];216.0807:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])c([c])[c][c][C])c2[N];219.0987:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])c([c])[c][c][C])c2[N];227.0759:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c][c];228.081:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c][c];229.0843:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-c([c][N])o;244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c]c([C])c([C])[c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])c([C])[c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c][c]c([C])[c]3)c2[N] 305.10519334 CNP0248332 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C10H7O3+2H]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA ZADGGWGKTTXYAC 388.8813014717924 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 41 54 507 507_CNP0248332 0.7210111544749972
0.4427994607623162 InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c]c([C])[c][c][c]1;115.0551:c1([C])[c]c([C])c([c])[c][c]1;116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([C])c([c][c])[c][c]1;129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([C])c([c][c])c([c]1)o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:c1([c])[c]oc(-[c][c]c(=O)o)c1[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:c([C])([c])c1c([c]c(=O)oc1[c])-[c][c][N];200.062:[c]1[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];201.0692:[c]1[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];202.077:c1([C])[c]c([C])c([c]-[c][c][N])c([c]1)oc=O;203.0737:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o;205.0862:c([C])([c])c1c([c]c(=O)oc1[c])-c([c][N])o;212.0715:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];216.0807:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])c(c([C])[c])[c])c2[N];219.0987:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])c(c([C])[c])[c])c2[N];227.0759:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c][c];228.081:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c][c];229.0843:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-c([c][N])o;230.0961:[c]1[c][c]c([c][c]1)c([c]-[c]c2c([C])[c]c([C])[c][c]2)[N];244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3c([C])[c]c([C])[c][c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c]c([C])[c][c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c][c][c][c]3)c2[N] 305.10519334 CNP0203482 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA AVDSWXSSYYNWGH 388.6792736356005 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0203482 0.7211539045122851
0.4427994607623162 InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c][c][c][c]c1[C];104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c][c][c][c]c1[C];115.0551:c1([C])[c]c([c])[c][c]c1[C];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([c][c])[c][c]c1[C];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([c][c])c([c]c1[C])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[c]([C])[c]c1c([c])c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];201.0692:[c]1[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];202.077:c1([C])[c]c([c]-[c][c][N])c([c]c1[C])oc=O;203.0737:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o;205.0862:[c]([C])[c]c1c([c])c([c]c(=O)o1)-c([c][N])o;212.0715:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];216.0807:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c][c][c][C])c2[N];219.0987:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c][c][c][C])c2[N];227.0759:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c][c];228.081:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c][c];229.0843:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-c([c][N])o;230.0961:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c]c([C])c([C])[c][c]2)[N];244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c]c([C])c([C])[c][c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])c([C])[c][c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N] 305.10519334 CNP0391568 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA PMGPGCPTCUXOMX 388.6792736356005 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0391568 0.7212354662055351
0.4416248588433326 InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3 1324.0;1324.0;1324.0;1772.0;2448.0;1684.0;2650.0;2648.0;2580.0;2580.0;1224.0;1224.0;2580.0;2680.0;2067.0;2167.0;1784.0;2067.0;2167.0;2550.0;2650.0;2548.0;1772.0;1704.0;1324.0;2550.0;2650.0;1936.0;708.0;708.0;808.0;908.0;1934.0;808.0;908.0 2 89.0388:[c]1[c][c][c][c]c1[C];105.0696:[c]1[c][c][c]c([c])c1[C];115.0551:[c]1[c][c][c]c([c][c])c1[C];128.0505:[c]1[c][c]c2c([c][c][c][c]2)[c]1;146.0621:[c]([c][c])c([C])[c][c][c][c][c][O];153.0579:[c]1[c][c]c2c([c][c]c([c]2)[c])c1[C];154.065:C([C])(c([c][c]o[c][C])[c][O])=O;158.0577:[c]1[c][c][c]c([c]1)c2[c]nc([C])o2;163.0364:C([C])(c1c(c([c][c]c1[O])o)[n])=O;165.0699:[c]1[c][c]c2c([c][c][c]c2[c][c])c1[C];169.0529:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];170.0613:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];178.0651:[c]1[c][c]c2c([c][c][c]c2[c][c][n])c1[C];180.081:[c]1[c][c]c2c([c][c][c]c2[c][c][n])c1[C];188.0614:[C]([C])c1c2c([c]c([c])c1[O])oc([C])n2;189.0709:[C]([C])c1c2c([c]c([c])c1[O])oc([C])n2;200.062:[c]([c])c1[c]c2c(c(C([C])=O)[c]1)nc([C])o2;201.0692:[c]([c])c1[c]c2c(c([C][C])c1[O])nc([C])o2;202.077:[c]([c])c1[c]c2c(c([C][C])c1[O])nc([C])o2;203.0737:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c][C];204.0809:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c][C];205.0862:[c]([c])[c]c(c(C([C])=O)c1[c]oc([C])n1)[O];212.0715:[c]1[c][c]c2c([c][c]c([c]2)c([c]C([C])=O)[O])[c]1;219.0802:[c]1[c][c]c2c([c][c]c3c2[c]c([c]c3[O])[n])c1[C];220.076:[c]1[c][c]c2c([c][c][c]c2c3[c]nc([C])o3)c1[C];227.0759:[c]1[c][c][c]c2c1c(c(C([C])=O)[c]c2o[c][C])[O];228.081:[c]1[c][c][c]c2c1c(c(C([C])=O)[c]c2o[c][C])[O];229.0843:[c]([c])c1c([c])c2c(c(C([C])=O)c1[O])nc([C])o2;244.077:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];245.0845:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];246.0914:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];247.0953:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];248.0996:[c]1[c][c]c2c([c][c]c3c2[c]c([c]c3[O])n[c][C])c1[C];274.0867:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1;275.0898:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1 305.10519334 CNP0332021 C19H15NO3 89.0388:[C7H6-H]+;105.0696:[C8H7+H]+H+;115.0551:[C9H8-H]+;128.0505:[C10H5+2H]+H+;146.0621:[C10H9O]+H+;153.0579:[C12H7+H]+H+;154.065:[C8H7O3+2H]+H+;158.0577:[C10H5NO+2H]+H+;163.0364:[C8H4NO3]+H+;165.0699:[C13H8]+H+;169.0529:[C12H9O]+;170.0613:[C12H9O]+H+;178.0651:[C13H8N]+;180.081:[C13H8N+H]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0737:[C12H9O3+H]+H+;204.0809:[C12H9O3+2H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C14H9O2+2H]+H+;219.0802:[C15H9NO]+;220.076:[C15H11NO-H]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H9NO3+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA JPLRNPVDRAKPHW 387.6482348445968 89.0388_8.4;105.0696_8.1;115.0551_19.0;128.0505_20.6;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 35 54 507 507_CNP0332021 0.7228636820632232
0.4369491281115717 InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c]c([C])[c][c][c]1;115.0551:c1([C])[c]c([C])[c]c([c]1)[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([C])[c]c([c]1)[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([C])c(c([c]1)[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:c([C])([c])c1c([c])c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];201.0692:[c]1[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];202.077:c1([C])[c]c([C])c(c([c]1)[c]-[c][c][N])oc=O;203.0737:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o;205.0862:c([C])([c])c1c([c])c([c]c(=O)o1)-c([c][N])o;212.0715:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];216.0807:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c]c([C])[c])c2[N];219.0987:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c]c([C])[c])c2[N];227.0759:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];228.081:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];229.0843:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-c([c][N])o;244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c]c([C])[c]c([C])[c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c]c([C])[c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c][c]c([C])[c]3)c2[N] 305.10519334 CNP0404777 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA AQDGKMPKHRHSCK 383.5439849852863 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 39 54 507 507_CNP0404777 0.7175210711532384
0.4329408511463553 InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3 1685.0;1672.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;708.0;708.0;1325.0;1772.0;908.0;1325.0;1772.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;1784.0;1967.0;720.0;360.0;460.0 2 89.0388:[c]1[c][c][c]c([c])[c]1;104.0492:[c]1[c]c([c])c([c])n[c]1;116.049:[c]1[c]c([c])c([c][c])n[c]1;128.0505:[c]1[c]c2[c][c][c][c]c2n[c]1;129.0573:[c]1[c]c2[c][c][c][c]c2n[c]1;130.0644:[c]1[c]c([c])c([c])nc1[C]=[C];140.0495:[c]1[c]c2[c][c][c][c]c2nc1[C];142.0654:[c]1[c]c2[c][c][c][c]c2nc1[C];143.0741:[c]1[c]c([c])c([c][c])nc1[C]=[C];144.0777:[c]1[c]c([c])c([c][c])nc1[C]=[C];146.0621:[c]1[c]c2[c]c([c][c]c2n[c]1)[O];153.0579:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.065:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];158.0577:[c]1[c]c2[c]c([c][c]c2n[c]1)O[C];169.0529:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];170.0613:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];188.0614:[c]1[c]c([c][c]c1[O])C([C]=[C]c([c])[n])=O;189.0709:[c]1[c]c([c][c]c1n[c][C]=[C][C]=O)O[C];200.062:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)[O];201.0692:[c]([c])c([C]=[C]C(c1[c][c]c([c][c]1)[O])=O)[n];202.077:[c]1[c]c([c][c]c1nc([c])[C]=[C][C]=O)O[C];212.0715:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)O[C];219.0802:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;220.076:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;244.077:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;245.0845:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;246.0914:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;247.0953:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;248.0996:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]c([c])[c][c])O[C];256.0763:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c][c][c][c]3)=O;274.0867:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O;275.0898:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O 305.10519334 CNP0173008 C19H15NO3 89.0388:[C7H3+H]+H+;104.0492:[C7H4N+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;212.0715:[C13H10NO2]+;219.0802:[C15H8NO]+H+;220.076:[C15H8NO+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H13NO]+H+;256.0763:[C18H9NO]+H+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA PHTRARAQHYPZQB 380.0256108285325 89.0388_8.4;104.0492_6.5;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;220.076_12.1;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0173008 0.7575707363019523
0.4329408511463553 InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3 1685.0;1672.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;708.0;708.0;1325.0;1772.0;908.0;1325.0;1772.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;1784.0;1967.0;720.0;360.0;460.0 2 89.0388:[c]1[c][c][c]c([c])[c]1;104.0492:[c]1[c]c([c])c([c])n[c]1;116.049:[c]1[c]c([c])c([c][c])n[c]1;128.0505:[c]1[c]c2[c][c][c][c]c2n[c]1;129.0573:[c]1[c]c2[c][c][c][c]c2n[c]1;130.0644:[c]1[c]c([c])c([c])nc1[C]=[C];140.0495:[c]1[c]c2[c][c][c][c]c2nc1[C];142.0654:[c]1[c]c2[c][c][c][c]c2nc1[C];143.0741:[c]1[c]c([c])c([c][c])nc1[C]=[C];144.0777:[c]1[c]c([c])c([c][c])nc1[C]=[C];146.0621:[c]1[c]c2[c]c([c][c]c2n[c]1)[O];153.0579:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.065:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];158.0577:[c]1[c]c2[c]c([c][c]c2n[c]1)O[C];169.0529:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];170.0613:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];188.0614:[c]1[c][c]c([c]c1C([C]=[C]c([c])[n])=O)[O];189.0709:[c]1[c]c([c][c]c1n[c][C]=[C][C]=O)O[C];200.062:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)[O];201.0692:[c]1[c][c]c([c]c1C([C]=[C]c([c][c])[n])=O)[O];202.077:[c]1[c]c([c][c]c1nc([c])[C]=[C][C]=O)O[C];212.0715:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)O[C];219.0802:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;220.076:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;244.077:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;245.0845:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;246.0914:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;247.0953:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;248.0996:[c]([c])c([c])[C][C]=[C]c1[c][c]c2[c]c([c][c]c2n1)O[C];256.0763:[c]1[c][c][c][c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O;274.0867:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O];275.0898:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O] 305.10519334 CNP0309683 C19H15NO3 89.0388:[C7H3+H]+H+;104.0492:[C7H4N+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;212.0715:[C13H10NO2]+;219.0802:[C15H8NO]+H+;220.076:[C15H8NO+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H13NO]+H+;256.0763:[C18H9NO]+H+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA MLQOZCDXMDWHLW 380.0256108285325 89.0388_8.4;104.0492_6.5;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;220.076_12.1;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0309683 0.7557909716194542
0.4094144412892088 InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3 1201.0;1596.0;1101.0;1201.0;2284.0;1449.0;1101.0;1201.0;1496.0;1596.0;753.0;653.0;653.0;2020.0;1056.0;958.0;1977.0;1058.0;696.0;1091.0;1091.0;1191.0;1291.0;1449.0;808.0;908.0 2 89.0388:[C]([C]nc=O)[O];115.0551:[c]1[c][c]c-2c([c]1)[C][c][c]2;158.0577:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;165.0699:[c]1[c][c][c]c([c]1)c(n[C][C][O])=O;169.0529:[c]([c])[c][c]C([c]c1[c][c][c][c][c]1)=O;178.0651:[c]1[c][c]c([c][c]1)-[c][c]c2[c][c][c][c][c]2;188.0614:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][O])=O;189.0709:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][O])=O;190.0757:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0854:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;200.062:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;201.0692:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;202.077:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;205.0862:[c]([c])c1[c]-c([c]C1=O)n([C][C]([C])[O])c=O;212.0715:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C])c=O)=O;219.0802:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;219.0987:[c]1[c][c]c(c([c]1)c(n[C][C]([C])[O])=O)[c][C]=O;220.076:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;229.0843:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C]([C])[O])c=O)=O;244.077:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;245.0845:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0914:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;247.0953:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;248.0996:[c]1[c][c]c([c][c]1)-c([c]c2[c][c][c][c][c]2)n[C][C]([C])[O];274.0867:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0898:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0364154 C19H15NO3 89.0388:[C3H4NO2+2H]+H+;115.0551:[C9H4+2H]+H+;158.0577:[C10H6NO+H]+H+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C12H7O+H]+H+;178.0651:[C14H8+H]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H8NO]+H+;219.0987:[C12H11NO3+H]+H+;220.076:[C15H8NO+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H15NO-H]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA IDNWAODDIGXQGB 359.3746645089806 89.0388_8.4;115.0551_19.0;158.0577_8.2;165.0699_12.4;169.0529_19.0;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 26 54 507 507_CNP0364154 0.7827307866858282
0.4006470576568631 InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19) 713.0;1834.0;710.0;1018.0;948.0;918.0;1330.0;1475.0;951.0;1420.0;743.0;643.0;1423.0;1731.0;1662.0;1562.0;1562.0;1125.0;1225.0;1762.0;1423.0;1562.0;1562.0;2044.0;1662.0;1562.0;1562.0;1562.0;2034.0;1762.0;1662.0;1562.0;808.0;708.0 2 104.0492:[c]1[c][c]c([C])c([c]1)[N];105.0452:[c]([c][c])[c][c]N=c[n];116.049:[c]1[c][c]c([C])c([c]1)N=[c];130.0644:[c]1[c][c]c([C])c([c]1)N=c[n];144.0777:[c]1[c][c]c([C])c([c]1)N=cn[c];146.0621:[c]1[c][c]c([C])c([c]1)N=c([n])[n];158.0577:[C][C]N([C][C])[c]nc(Cl)[n];163.0364:[C]([C][N]c(nc(Cl)[n])[n])[O];165.0699:[C]1[C]N([C][C]O1)c2n[c]n[c]n2;170.0613:[c]1[c][c]c([C])c([c]1)N=cnc([n])[N];178.0651:[C]1[C]N([C][C]O1)c2n[c]nc(=[N])n2;180.081:[C]1[C]N([C][C]O1)c2n[c]nc(=[N])n2;188.0614:[C]1[C]N([C][C]O1)[c]nc(Cl)n[c];189.0709:[C]1[C]N([C][C]O1)c(n[c]Cl)n[c];190.0757:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;191.0854:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;192.085:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;200.062:[C][C]N([C][C])c1nc(Cl)nc(=[N])n1;201.0692:[C][C]N([C][C])c1nc(Cl)nc(=[N])n1;202.077:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;203.0737:[C]1[C]N([C][C]O1)c(n[c]Cl)nc=[N];204.0809:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;205.0862:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;212.0715:[C][C]N([C][C])c1nc(Cl)nc(=N[c])n1;216.0807:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;217.0888:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;218.0946:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;219.0987:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c][C])n2;227.0759:[C]1[C]N([C][C]O1)[c]nc(Cl)nc=N[c][c];228.081:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;229.0843:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;230.0961:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;274.0867:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C];275.0898:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C] 305.104337812 CNP0033653 C14H16ClN5O 104.0492:[C7H7N-H]+;105.0452:[C6H5N2]+;116.049:[C8H7N-H]+;130.0644:[C8H7N2-H]+;144.0777:[C9H7N2]+H+;146.0621:[C8H8N3]+;158.0577:[C6H8ClN3]+H+;163.0364:[C4H5ClN4O+2H]+H+;165.0699:[C7H9N4O]+;170.0613:[C9H8N4-2H]+;178.0651:[C7H9N5O-H]+;180.081:[C7H9N5O]+H+;188.0614:[C7H8ClN3O+2H]+H+;189.0709:[C7H9ClN3O+2H]+H+;190.0757:[C8H9N5O-H]+;191.0854:[C8H9N5O]+;192.085:[C8H9N5O]+H+;200.062:[C7H9ClN5+H]+H+;201.0692:[C7H9ClN5+2H]+H+;202.077:[C9H10N5O-2H]+;203.0737:[C7H9ClN4O+2H]+H+;204.0809:[C9H10N5O]+;205.0862:[C9H10N5O]+H+;212.0715:[C8H9ClN5+H]+H+;216.0807:[C10H11N5O-H]+;217.0888:[C10H11N5O]+;218.0946:[C10H11N5O]+H+;219.0987:[C10H12N5O]+H+;227.0759:[C9H9ClN4O+2H]+H+;228.081:[C11H12N5O-2H]+;229.0843:[C11H12N5O-H]+;230.0961:[C11H12N5O]+;274.0867:[C13H14ClN5-H]+;275.0898:[C13H14ClN5]+ UHFFFAOYSA UWHPSYIFZVGPCX 351.678854997293 104.0492_6.5;105.0452_6.7;116.049_10.0;130.0644_19.0;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;165.0699_12.4;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0987_44.4;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;274.0867_269.6;275.0898_44.4 34 54 507 507_CNP0033653 0.6761191804743318
0.3936843495540531 InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;2649.0;708.0;808.0;2549.0;1585.0;2044.0;2649.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:c1([C])[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:c1([C])[c]c([c]c2c1C([C]O2)=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];190.0757:[c]([C])c1c([c])OC(=[C][c][c]n[C])C1=O;200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;202.077:c([C])([c])c1c([c])OC(=[C][c][c]n[C])C1=O;212.0715:c1([C])[c][c][c]c2c1C(C(=[C][c][c]n[C])O2)=O;219.0802:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;219.0987:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;220.076:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2c([C])[c]c([c]c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2c([C])[c]c([c]c2O1)[O])=O;229.0843:c1([C])[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)[O];245.0845:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c])[c]c([C])[c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0035119 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H10NO2+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA AIZLSLBBDPLAJG 345.5671485302665 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0035119 0.7246970814414683
0.3896087708334048 InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3 1573.0;1529.0;1838.0;653.0;796.0;696.0;696.0;1013.0;960.0;448.0;348.0;1932.0;1156.0;1056.0;1113.0;448.0;1013.0;1056.0;1551.0;1932.0;2032.0;2132.0;1156.0;1256.0;2032.0;808.0;2144.0;2649.0;2044.0;2649.0;1225.0;2144.0;2044.0;1944.0;1920.0;808.0;908.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2[c][c]n([C])c2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[C]([C])n1[c][c]c2[c][c][c][c]c21;144.0777:[C]([C])n1[c][c]c2[c][c][c][c]c21;146.0621:[C]([C])n1[c]c([C]=[C][O])c([c])[c]1;153.0579:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;180.081:[C]([C])n1[c]c([C]=[C][C])c2[c][c][c][c]c21;188.0614:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];189.0709:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];190.0757:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;202.077:[C]([C])n1[c]c([C]=C([C]=O)[O])c([c])c1[c][c];212.0715:[C]([C])n1[c]c([C]=C([C]=O)[O])c2[c][c][c][c]c21;219.0802:[C]([C])n1[c]c([C]=[C]C([c][c])=O)c2[c][c][c][c]c21;219.0987:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;220.076:[C]([C])n1[c]c([C]=[C]C([c][c])=O)c2[c][c][c][c]c21;227.0759:[c]([c])[c]c([C]=C1C(c2[c][c]c([c]c2O1)[O])=O)[c];229.0843:[C]([C])n[c][c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;245.0845:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;246.0914:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.0953:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;248.0996:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0127275 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H5N]+H+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H7N-H]+;129.0573:[C9H7N]+;130.0644:[C9H7N]+H+;140.0495:[C10H6N]+;142.0654:[C10H8N]+;143.0741:[C10H10N-H]+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;153.0579:[C11H8N-H]+;154.065:[C11H8N]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H5O3+H]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H8NO]+;180.081:[C13H11N-H]+;188.0614:[C11H9NO2]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H8O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA ZHDFKWWRBGSMAA 341.9896984266481 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0127275 0.7204171625414844
0.3784377630495968 InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;2649.0;1585.0;2044.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:c1([C])[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:c1([C])[c]c(c2c([c]1)O[C]C2=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;205.0862:[c]([C]=C1C(c(c([c])[O])c([c])O1)=O)[c]n[C];212.0715:c1([C])[c][c]c2c([c]1)OC(=[C][c][c]n[C])C2=O;219.0802:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;220.076:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2c([c]c([C])[c]c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2c([c]c([C])[c]c2O1)[O])=O;229.0843:c1([C])[c]c(c2c([c]1)OC(=[C][c][c]n[C])C2=O)[O];245.0845:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c]c([C])[c])[c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0058007 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA AGXZKUFPDAADJW 332.18404242220515 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;205.0862_10.6;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 34 54 507 507_CNP0058007 0.7145922895374998
0.3746770295630794 InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;1585.0;2044.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:[c]1[c][c][c]c([C])[c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c2C([C]Oc2c([C])c1[O])=O;169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;212.0715:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])[c]1)=O;219.0802:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;220.076:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;229.0843:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])c1[O])=O;245.0845:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1 305.10519334 CNP0393917 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA ZXVZYOGISQVJTH 328.88295628863085 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 33 54 507 507_CNP0393917 0.7102970691969058
0.2793370412813178 InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2 753.0;753.0;1555.0;1048.0;1160.0;932.0;896.0;796.0;789.0;889.0;989.0;1091.0;305.0;2167.0;796.0;1772.0;1672.0;2167.0;612.0;712.0;1772.0;348.0;348.0;448.0;1091.0;1291.0;1191.0;1091.0;348.0;1708.0;2167.0;2067.0 2 89.0388:[c]1[c]c([c][c][c]1)[C];104.0492:[c]1[c]c([c][c][c]1)[C][N];105.0696:[c]1[c][c][c]c([c]1)[C][C];115.0551:[c]1[c][c][c]c([c]1)[C][C]=[C];116.049:[c]1[c]c([c][c][c]1)[C][N][C];128.0505:[c]1[c][c][c][c]c1[C](F)F;129.0573:[c]1[c]c([c][c][c]1)[C][N][C]=[C];130.0644:[c]1[c]c([c][c][c]1)[C][N][C]=[C];140.0495:[c]1[c]c([c][c]c1[C](F)F)[C];142.0654:[c]1[c]c([c][c]c1[C](F)F)[C];143.0741:[c]1[c]c([c][c]c1[C](F)F)[C];144.0777:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C];146.0621:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O;154.065:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C][c];158.0577:[c]1[c]c([c][c][c]1)[C][N][C]=[C][C]=O;169.0529:[c]1[c]c([c][c][c]1)[C][N][C]=[C]C([c])=O;170.0613:[c]1[c]c([c][c][c]1)[C][N][C]=[C]C([c])=O;180.081:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c([c])[c];188.0614:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C];189.0709:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C];190.0757:[c]([c][c][C][N][C]=[C])c([c])C(F)(F)F;200.062:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];201.0692:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];202.077:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];212.0715:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C];218.0946:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;219.0987:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;220.1024:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;229.0843:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C]=O;248.0996:[c]([c])[c]C([C]=[C][N][C]c1[c][c]c([c][c]1)[C](F)F)=O;274.0867:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F;275.0898:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F 305.102748728 CNP0051987 C17H14F3NO 89.0388:[C7H6-H]+;104.0492:[C7H7N-H]+;105.0696:[C8H6+2H]+H+;115.0551:[C9H7]+;116.049:[C8H8N-2H]+;128.0505:[C7H4F2+H]+H+;129.0573:[C9H9N-2H]+;130.0644:[C9H9N-H]+;140.0495:[C8H6F2]+;142.0654:[C8H6F2+H]+H+;143.0741:[C8H6F2+2H]+H+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;154.065:[C11H10N-2H]+;158.0577:[C10H9NO-H]+;169.0529:[C11H9NO-2H]+;170.0613:[C11H9NO-H]+;180.081:[C13H12N-2H]+;188.0614:[C9H8F3N]+H+;189.0709:[C9H8F3N+H]+H+;190.0757:[C9H8F3N+2H]+H+;200.062:[C10H9F3N]+;201.0692:[C10H9F3N]+H+;202.077:[C10H9F3N+H]+H+;212.0715:[C11H9F3N]+;218.0946:[C16H14N-2H]+;219.0987:[C16H14N-H]+;220.1024:[C16H14N]+;229.0843:[C11H9F3NO]+H+;248.0996:[C14H11F2NO]+H+;274.0867:[C16H13F3N-2H]+;275.0898:[C16H13F3N-H]+ UHFFFAOYSA HEQDGXJTCVUNCU 245.195687722437 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;218.0946_269.6;219.0987_44.4;220.1024_9.2;229.0843_14.3;248.0996_15.5;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0051987 0.61168669404224
0.2431152963770701 InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23) 1001.0;1309.0;1784.0;1784.0;1684.0;1920.0;1256.0;1156.0;1044.0;2284.0;2167.0;2184.0;1144.0;1244.0;1508.0;2120.0;796.0;696.0;696.0;2020.0;1056.0;1356.0;2120.0;1356.0;696.0;808.0;908.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c]c([C])c([c][c]1)[N];116.049:C(=[C])([C])[C]=N[c]c([C])[c];129.0573:[c][c]c([C])[c]N=[C]C(=[C])[C];130.0644:[c][c]c([C])[c]N=[C]C(=[C])[C];146.0621:[c]([c])[c][c][c]N=C(C(=[C])[C])[O];153.0579:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];154.065:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];158.0577:[c]1[c]c([C])c([c][c]1)N=C([C]=[C])[O];165.0699:C(=[C])([C])C(=Nc([c][C])[c][C]=O)[O];169.0529:[c]1[c][c]c2c([c]1)C([c]c([c][c])[C]2)=O;170.0613:[c]([c])c([c][c][c])C([c][c][c][c][C])=O;188.0614:[c]1[c]c([C])c([c]c1[C]=O)N=C([C]=[C])[O];189.0709:[c]1[c]c([C])c([c]c1[C]=O)N=C([C]=[C])[O];190.0757:[c]1[c]c([C])c([c]c1[C]=O)N=C([C][C])[O];191.0854:C(=[C])([C])C(=Nc([c][C])[c]c([c])[C]=O)[O];200.062:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];201.0692:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];202.077:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];205.0862:C(=[C])([C])C(=Nc([c][C])c([c][C]=O)[C]=O)[O];212.0715:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=[C]C(=[C])[C];219.0802:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3[N])[C]2)=O;219.0987:C(=[C])([C])C(=Nc([c][C])c(c([c])[C]=O)[C]=O)[O];220.076:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3[N])[C]2)=O;229.0843:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C(C(=[C])[C])[O];274.0867:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O;275.0898:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O 305.10519334 CNP0061384 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H5N]+H+;116.049:[C8H8N-2H]+;129.0573:[C9H9N-2H]+;130.0644:[C9H9N-H]+;146.0621:[C9H8NO]+;153.0579:[C11H9N-2H]+;154.065:[C11H9N-H]+;158.0577:[C10H8NO]+;165.0699:[C9H9NO2+H]+H+;169.0529:[C12H6O+2H]+H+;170.0613:[C12H9O]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;191.0854:[C11H10NO2+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H9NO]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H9NO]+H+;229.0843:[C13H11NO3]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA UBYDNMKYCBKBCP 213.4010656717248 89.0388_8.4;104.0492_6.5;116.049_10.0;129.0573_28.5;130.0644_19.0;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;274.0867_269.6;275.0898_44.4 27 54 507 507_CNP0061384 0.6004253571942281
0.2011707476588155 InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22) 1355.0;2251.0;2167.0;1455.0;1148.0;2779.0;1048.0;2167.0;1291.0;1191.0;1355.0;1091.0;1044.0;1772.0;2067.0;1291.0;1539.0;1439.0;348.0;348.0;448.0;1355.0;1355.0;1455.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[C]1[C][C]1[C][N]c([c])[c];130.0644:[C]1[C][C]1[C][N]c([c][c])[c][c];142.0654:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;143.0741:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;144.0777:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;146.0621:[c]1[c][c][c][c]c1[N]C([C][C])=O;165.0699:[C]1[C][C]1C([N][c][c][c][c][C]=O)=O;169.0529:[c]1[c][c]c2[c]c([C]c([c])[c])oc2[c]1;170.0613:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C])=O;188.0614:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;189.0709:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;190.0757:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;200.062:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;201.0692:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;202.077:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;205.0862:[c]1[c]c([c][c]c1[N]C([C][C])=O)C([c]o)=O;212.0715:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c][c])=O)=O;219.0802:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N])oc2[c]1;219.0987:[C]1[C][C]1C([N]c([c])[c][c][c]C(c([c])o)=O)=O;220.076:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N])oc2[c]1;229.0843:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C(c([c])o)=O)=O;274.0867:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1;275.0898:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1 305.10519334 CNP0377730 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H8N-2H]+;130.0644:[C9H10N-2H]+;142.0654:[C10H10N-2H]+;143.0741:[C10H10N-H]+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C12H7O+H]+H+;170.0613:[C11H10NO-2H]+;188.0614:[C11H10NO2]+;189.0709:[C11H10NO2]+H+;190.0757:[C11H10NO2+H]+H+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;229.0843:[C13H11NO3]+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA BGNCMTLYMNFETG 176.5830968767373 89.0388_8.4;104.0492_6.5;130.0644_19.0;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;165.0699_12.4;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;274.0867_269.6;275.0898_44.4 24 54 507 507_CNP0377730 0.5792655658169368
1.0 InChI=1S/C14H18N2O2/c17-14(18)9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)16-13/h1-2,5,7H,3-4,6,8-10H2,(H,15,16)(H,17,18) 1266.0;1466.0;653.0;653.0;1572.0;1596.0;713.0;653.0;1729.0;653.0;753.0;1001.0;753.0;753.0;653.0;653.0;753.0;653.0;753.0;1309.0;753.0;653.0;653.0;653.0;2020.0;348.0;448.0;1056.0;1156.0;1639.0;2167.0 2 55.0551:[C][C][C][C];72.0802:[C][C][C][C][N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[N];93.0701:[c]([c][c][c][C][C])[c];100.0758:[C]([C][C]N=[C])[C][O];103.0544:[C]([C][C][N])C(=O)[O];104.058:[c]1[c][c]c([C][C])[c][c]1;105.0438:[C]1[C][C]C(=[N])[N][c][c]1;105.0696:[c]1[c][c]c([C][C])[c][c]1;115.0535:[C]([C][C]N=[C])C(=O)[O];117.056:[c]1[c][c][c]c([c]1)[N][C]=[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C][C])c([c]1)[N];119.0737:[c]1[c][c]c([C][C])c([c]1)[N];120.0808:[c]1[c][c]c([C][C])c([c]1)[N];121.0842:[c]1[c][c]c([C][C])c([c]1)[N];129.0708:[C]([C][C]N=[C][N])C(=O)[O];130.0654:[C]([C][C]N=[C][N])C(=O)[O];131.0733:[c]1[c][c]c([C])c([c]1)[N][C][C];132.0812:[c]1[c][c]c([C][C][C])c([c]1)[N];141.067:[C]([C])[C]=N[C][C][C]C(=O)[O];156.0889:[C]([C])C(=N[C][C][C]C(=O)[O])[N];157.0963:[C]([C])C(=N[C][C][C]C(=O)[O])[N];167.0698:[C]([C])C(=N[C][C][C]C(=O)[O])[N][c];174.1276:[c]1[c][c]c2[C][C][C]C(=N[C])[N]c2[c]1;175.1305:[c]1[c][c]c2[C][C][C]C(=N[C])[N]c2[c]1;187.0885:[c]1[c][c][c]c([c]1)[N][C]=N[C][C][C][C]=O;202.1223:[c]1[c][c]c([C])c([c]1)[N][C]=N[C][C][C][C]=O;219.1489:[c]1[c][c]c([C])c([c]1)[N]C([C])=N[C][C][C][C][O];220.153:[C]1[C][C]C(=N[C][C][C][C][O])[N]c([c][c])c1[c] 246.136827816 CNP0223899 C14H18N2O2 55.0551:[C4H6]+H+;72.0802:[C4H7N+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C6H5N]+H+;93.0701:[C7H8]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C8H8]+;105.0438:[C6H7N2-2H]+;105.0696:[C8H8]+H+;115.0535:[C5H7NO2+H]+H+;117.056:[C7H5N2]+;117.0698:[C9H10-H]+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;129.0708:[C5H8N2O2]+H+;130.0654:[C5H8N2O2+H]+H+;131.0733:[C9H9N]+;132.0812:[C9H11N-H]+;141.067:[C7H11NO2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H12N2O+H]+H+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA CWCMOJCXPIFZMG 373.6452144851619 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0223899 0.4916727127845965
0.955544068493712 InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18) 753.0;653.0;753.0;696.0;796.0;1877.0;1266.0;1058.0;1466.0;753.0;653.0;653.0;958.0;1001.0;1058.0;1158.0;1466.0;1529.0;2341.0;1001.0;1001.0;1001.0;1044.0;696.0;696.0;1977.0;1213.0;305.0;405.0;1013.0;1584.0;1639.0;2167.0 2 55.0551:[C]([C])([C])[C];72.0802:C([C])([C])([C])[N];73.0835:C([C])([C])([C])[N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:c([c])([C][C]([C])[C])[c];103.0544:[c]1[c][c]c([C])c([c]1)[C];104.058:[c]1[c][c][c]c([c]1)[C]=[N];105.0696:[c]1[c][c]c([C])c([c]1)[C];113.034:[C]([C]C(=O)[O])N=[C][N];114.0424:[C]([C]C(=O)[O])N=[C][N];115.0535:[C]([C]C(=O)[O])N=[C][N];117.056:[c]1[c][c][c]c([c]1)C(=[N])[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C])c([c]1)[C]=[N];119.0737:[c]1[c][c]c([C])c([c]1)[C]=[N];120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0842:[c]1[C]C([C])([C])[N]C([c]1)=[N];129.0708:[C]([C]C(=O)[O])N=C([c])[N];130.0654:[c]1[c][c]c([C])c([c]1)[C]=N[C];131.0733:[c]1[c][c]c([C])c([c]1)[C]=N[C];132.0812:[c]1[c][c]c([C][C]([C])[N])[c][c]1;141.067:[C]([C]C(=O)[O])N=[C][N][C][C];156.0889:[C]([C]C(=O)[O])N=[C][N][C]([C])[C];157.0963:[C]([C]C(=O)[O])N=[C][N][C]([C])[C];167.0698:[C]([C]C(=O)[O])N=C([c]c([c])[C])[N];169.0457:[c]1[c][c]c([C])c([c]1)[C]=N[C][C][C]=O;174.1276:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];175.1305:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];187.0885:[c]1[c][c]c([C])c([c]1)C(=N[C][C][C]=O)[N];202.1223:[c]([c])c1[c][C]C([C])([C])[N]C1=N[C][C][C]=O;219.1489:[c]1[c][c][c]c([c]1)C(=N[C][C][C][O])[N][C]([C])[C];220.153:[c]([c])c1c([c])[C]C([C])([C])[N]C1=N[C][C][C][O] 246.136827816 CNP0371467 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H9]+;103.0544:[C8H6]+H+;104.058:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;113.034:[C4H6N2O2-H]+;114.0424:[C4H6N2O2]+;115.0535:[C4H6N2O2]+H+;117.056:[C7H5N2]+;117.0698:[C9H9]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H10N]+;141.067:[C6H9N2O2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H14N2O]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA KHJUAUGETKHIEI 357.03446842235724 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 33 41 510 510_CNP0371467 0.47444278283785096
0.9552119643304812 InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18) 753.0;653.0;753.0;696.0;796.0;1877.0;1266.0;1058.0;1466.0;753.0;653.0;653.0;958.0;1001.0;1058.0;1158.0;1466.0;1529.0;2341.0;1001.0;1101.0;1001.0;1044.0;696.0;696.0;1977.0;1213.0;305.0;405.0;1013.0;1584.0;1639.0;2167.0 2 55.0551:[C]([C])([C])[C];72.0802:C([C])([C])([C])[N];73.0835:C([C])([C])([C])[N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:c([c])([C][C]([C])[C])[c];103.0544:[c]1[c][c]c([C])c([c]1)[C];104.058:[c]1[c][c][c]c([c]1)[C]=[N];105.0696:[c]1[c][c]c([C])c([c]1)[C];113.034:[C]([C])(C(=O)[O])N=[C][N];114.0424:[C]([C])(C(=O)[O])N=[C][N];115.0535:[C]([C])(C(=O)[O])N=[C][N];117.056:[c]1[c][c][c]c([c]1)C(=[N])[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C])c([c]1)[C]=[N];119.0737:[c]1[c][c]c([C])c([c]1)[C]=[N];120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0842:[c]1[C]C([C])([C])[N]C([c]1)=[N];129.0708:[C]([C])(C(=O)[O])N=C([c])[N];130.0654:[c]1[c][c][c]c([c]1)[C]=N[C][C];131.0733:[c]1[c][c][c]c([c]1)[C]=N[C][C];132.0812:[c]1[c][c]c([C][C]([C])[N])[c][c]1;141.067:C([C]N=[C][N][C]([C])[C])(=O)[O];156.0889:[C]([C])(C(=O)[O])N=[C][N][C]([C])[C];157.0963:[C]([C])(C(=O)[O])N=[C][N][C]([C])[C];167.0698:[C]([C])(C(=O)[O])N=C([c]c([c])[C])[N];169.0457:[c]1[c][c]c([C])c([c]1)[C]=N[C]([C])[C]=O;174.1276:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];175.1305:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];187.0885:[c]1[c][c]c([C])c([c]1)C(=N[C]([C])[C]=O)[N];202.1223:[c]([c])c1[c][C]C([C])([C])[N]C1=N[C]([C])[C]=O;219.1489:[c]1[c][c][c]c([c]1)C(=N[C]([C])[C][O])[N][C]([C])[C];220.153:[c]([c])c1c([c])[C]C([C])([C])[N]C1=N[C]([C])[C][O] 246.136827816 CNP0374367 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H9]+;103.0544:[C8H6]+H+;104.058:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;113.034:[C4H6N2O2-H]+;114.0424:[C4H6N2O2]+;115.0535:[C4H6N2O2]+H+;117.056:[C7H5N2]+;117.0698:[C9H9]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H10N]+;141.067:[C6H9N2O2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H14N2O]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA ZVYICXMIPNSFIA 356.9103792910554 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 33 41 510 510_CNP0374367 0.4712037940044226
0.9274397303775016 InChI=1S/C14H18N2O2/c1-10-3-4-11-8-15(2)6-5-12-9-18-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3 1324.0;696.0;796.0;653.0;753.0;1877.0;1530.0;710.0;610.0;610.0;710.0;1015.0;915.0;915.0;1015.0;1115.0;1015.0;1115.0;1058.0;710.0;710.0;1361.0;653.0;653.0;1629.0;958.0;1058.0;1373.0;1013.0;665.0;765.0 2 55.0551:c([C])([c])[c];72.0802:[C]([C])N([C])[C];73.0835:[C]([C])N([C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0584:[c]1[c]c([C])[c][c][c]1;93.0701:[c]([c]c([C])[c])[c][C];100.0758:[C][C][C]([C])[N][C]=O;103.0544:[c]1[c]c([C])[c][c]c1[C];104.058:[c]1[c]c([C])[c][c]c1[C];105.0696:[c]1[c]c([C])[c][c]c1[C];115.0535:[C][C][C]1[C]OC([N]1)=O;117.056:[c]1[c]c([C])[c][c]c1[C][N];118.0651:[c]1[c]c([C])[c][c]c1[C][N];119.0737:[c]1[c]c([C])[c][c]c1[C][N];120.0808:[c]1[c]c([C])[c][c]c1[C][N];121.0842:[c]1[c]c([C])[c][c]c1[C][N];129.0708:[C]([C][C]1[C]OC([N]1)=O)[N];130.0654:[C]([C][C]1[C]OC([N]1)=O)[N];131.0733:[c]1[c]c([C])[c][c]c1[C][N][C];132.0812:[c]1[c]c([C])[c][c]c1[C][N][C];141.067:[C]([C][C]1[C]OC([N]1)=O)[N][C];148.0757:[c]1[c]c([C])[c]c([c]1)[N][C][C][O];156.0889:[C]([C][C]1[C]OC([N]1)=O)N([C])[C];157.0963:[C]([C][C]1[C]OC([N]1)=O)N([C])[C];167.0698:[C]1[C][C]2[C]OC(N2[c][c][C][N]1)=O;174.1276:[c]1[c]c([C])[c]c2c1[C][N][C][C][C][N]2;175.1305:[c]1[c]c([C])[c]c2c1[C][N][C][C][C][N]2;187.0885:[c]1[c]c([C])[c]c(c1[C])N([C]([C])[C])[C]=O;202.1223:[c]1[c]c([C])[c]c2c1[C][N][C][C][C]N2[C]=O;219.1489:[c]1[c]c([C])[c]c2c1[C]N([C])[C][C][C]([C][O])[N]2;220.153:[c]1[c]c([C])[c]c2c1[C]N([C])[C][C][C]([C][O])[N]2 246.136827816 CNP0186932 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H8]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0696:[C8H8]+H+;115.0535:[C5H7NO2+H]+H+;117.056:[C8H8N-H]+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C8H8N+2H]+H+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C5H7N2O2+2H]+H+;131.0733:[C9H10N-H]+;132.0812:[C9H11N-H]+;141.067:[C6H10N2O2-H]+;148.0757:[C9H9NO]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C12H13NO]+;202.1223:[C12H13N2O]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA CFBZHJZGTINRGK 346.53341697896235 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;115.0535_11.8;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0186932 0.4527683172516824
0.9110279324659956 InChI=1S/C14H18N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h2-6,12-13H,7-10H2,1H3 1729.0;305.0;305.0;405.0;1058.0;710.0;796.0;753.0;653.0;653.0;753.0;753.0;1670.0;796.0;610.0;1625.0;305.0;405.0;1529.0;970.0;1070.0;1170.0;1013.0;653.0;753.0 2 55.0551:[c]([c])[c][C];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];100.0758:[C]1[C][N][C][C]1O[C];104.058:[c]1[c][c][c]c([c]1)[C][N];115.0535:[C]1[C]N([C])C([C]O1)=O;118.0651:[c]1[c][c][c]c([c]1)[C][N][C];119.0737:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];121.0842:[c]1[c][c][c]c([c]1)[C][N][C];129.0708:[C]1([C])[C]N([C])C([C]O1)=O;131.0733:[c]([c])[c]c([c][c])[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.067:[C]1([C])[C]([C])O[C]C(N1[C])=O;148.0757:[c]([c])[c]c([c][c])[C][N][C][C][O];156.0889:[C]12[C][N][C][C]1O[C]C(N2[C])=O;157.0963:[C]12[C][N][C][C]1O[C]C(N2[C])=O;167.0698:[c][C]N1[C][C]2[C]([C]1)O[C]C([N]2)=O;174.1276:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N];175.1305:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N];187.0885:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)[O])[N];202.1223:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C]=O;219.1489:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];220.153:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C] 246.136827816 CNP0093131 C14H18N2O2 55.0551:[C4H4+2H]+H+;91.0542:[C7H7]+;92.0584:[C7H7]+H+;93.0701:[C7H7+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H7N-H]+;115.0535:[C5H7NO2+H]+H+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;129.0708:[C6H9NO2+H]+H+;131.0733:[C9H10N-H]+;132.0812:[C9H11N-H]+;141.067:[C7H11NO2]+;148.0757:[C9H10NO]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H13N2O]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA OGCNNZFOOAQBQZ 340.40122722823054 55.0551_10.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;104.058_22.2;115.0535_11.8;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 25 41 510 510_CNP0093131 0.45067497028420833
0.8922773354594694 InChI=1S/C14H18N2O2/c1-10(17)15-9-14-13-6-4-3-5-12(13)7-8-16(14)11(2)18/h3-6,14H,7-9H2,1-2H3,(H,15,17) 2077.0;1596.0;696.0;796.0;1529.0;1101.0;753.0;653.0;653.0;1158.0;1058.0;958.0;958.0;958.0;1058.0;1158.0;1101.0;753.0;653.0;653.0;753.0;1101.0;696.0;696.0;2020.0;1148.0;1248.0;405.0;405.0;1596.0;2167.0 2 55.0551:[C][C][c][c];72.0802:[C]([C])[N][C][C];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:[c]([c][c][c][C][C])[c];100.0758:C([C])(N([C])[C][C])=O;103.0544:[c]1[c][c]c([C][C])[c][c]1;104.058:[c]1[c][c]c([C][C])[c][c]1;105.0696:[c]1[c][c]c([C][C])[c][c]1;115.0535:[c]1[c][c]c([C][C])c([c]1)[C];117.056:[c]1[c][c]c([C][C][N])[c][c]1;117.0698:[c]1[c][c]c([C][C])c([c]1)[C];118.0651:[c]1[c][c]c([C][C][N])[c][c]1;119.0737:[c]1[c][c]c([C][C][N])[c][c]1;120.0808:[c]1[c][c]c([C][C][N])[c][c]1;121.0842:[c]1[c][c]c([C][C][N])[c][c]1;129.0708:C([C])([N][C][C]N=[C][O])=O;130.0654:[c]1[c][c]c2[C][C][N][C]c2[c]1;131.0733:[c]1[c][c]c2[C][C][N][C]c2[c]1;132.0812:[c]1[c][c]c2[C][C][N][C]c2[c]1;141.067:C([C])(=N[C][C][N]C([C])=O)[O];148.0757:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];156.0889:C([C])(=N[C][C]N([C])C([C])=O)[O];157.0963:C([C])(=N[C][C]N([C])C([C])=O)[O];167.0698:C([C])(=N[C][C]([c])N([C])C([C])=O)[O];174.1276:[c]1[c][c]c2[C][C]N([C][C])[C]([C])c2[c]1;175.1305:[c]1[c][c]c2[C][C]N([C][C])[C]([C])c2[c]1;187.0885:[c]1[c][c]c2[C][C]N(C([C])=O)[C]([C])c2[c]1;202.1223:[c]1[c][c]c2[C][C][N][C]([C]N=C([C])[O])c2[c]1;219.1489:[c]1[c][c]c([C])c([c]1)[C]([C]N=C([C])[O])[N][C][C];220.153:[c]([c])c1c([c])[C][C]N([C][C])[C]1[C]N=C([C])[O] 246.136827816 CNP0281166 C14H18N2O2 55.0551:[C4H4+2H]+H+;72.0802:[C4H7N+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H8]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0696:[C8H8]+H+;115.0535:[C9H9-2H]+;117.056:[C8H8N-H]+;117.0698:[C9H9]+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C8H8N+2H]+H+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C9H9N-H]+;131.0733:[C9H9N]+;132.0812:[C9H9N]+H+;141.067:[C6H10N2O2-H]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C12H14N+H]+H+;175.1305:[C12H14N+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA ITQJHABMRIOIRQ 333.3951563880022 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0281166 0.4680053103222746
0.8341586544734 InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 696.0;796.0;1773.0;1225.0;808.0;753.0;1224.0;1773.0;1774.0;1674.0;448.0;348.0;348.0;448.0;1672.0;1772.0;448.0;348.0;348.0;448.0;853.0;1530.0;1630.0;665.0;753.0;853.0;1048.0;865.0;2067.0;2167.0 2 72.0802:[C]([C])N([C])[C];73.0835:[C]([C])N([C])[C];91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n];100.0758:[C]([C])([C]=O)N([C])[C];103.0544:C([C][N][C])(=O)O[C];104.058:[c]1[c][c][c]c([c]1)n[c];105.0696:[c]1[c][c]c([c][C])[c][c]1;113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c(c([C])[c])[c][c]1;115.0535:C([C]N([C])[C])(=O)O[C];117.056:[c]1[c][c]c2[c][c]nc2[c]1;117.0698:C([C]N([C])[C])(=O)O[C];118.0651:[c]1[c][c]c2[c][c]nc2[c]1;119.0737:[c]([c])c1c([c])c([C])[c]n1;120.0808:[c]([c])c1c([c])c([C])[c]n1;129.0708:[C]([C])(C(=O)O[C])N([C])[C];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0733:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;141.067:[c]1[c][c]c2c([C][C])[c]nc2[c]1;156.0889:[c]([C][C](C(=O)O[C])[N][C])[c][n];157.0963:[c]([C][C](C(=O)O[C])[N][C])[c][n];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;174.1276:[c]1[c][c]c2c([C][C][N][C])[c]nc2[c]1;175.1305:[c]1[c][c]c2c([C][C][N][C])[c]nc2[c]1;187.0885:[c]1[c][c]c2c([C][C][C]O[C])[c]nc2[c]1;202.1223:[c]1[c][c]c2c([C][C]([C]=O)[N][C])[c]nc2[c]1;219.1489:[c]([c])c1c([c])c([C][C]([C]O[C])N([C])[C])[c]n1;220.153:[c]([c])c1c([c])c([C][C]([C]O[C])N([C])[C])[c]n1 246.136827816 CNP0159986 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H4+2H]+H+;92.0584:[C6H5N]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H6N]+;105.0696:[C8H6+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C9H7-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H6N]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H6N+H]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;129.0708:[C6H12NO2-H]+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H9N-2H]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA QFHMLRWKLHONAO 311.6793893653676 72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 30 41 510 510_CNP0159986 0.4486170842903833
0.7752870025783878 InChI=1S/C14H18N2O2/c17-12-4-5-15-7-9-6-10(14(12)15)8-16-11(9)2-1-3-13(16)18/h1-3,9-10,12,14,17H,4-8H2 1306.0;1013.0;1013.0;753.0;1406.0;696.0;1306.0;1306.0;653.0;696.0;753.0;1363.0;1256.0;1156.0;1056.0;1539.0;1439.0;1439.0;696.0;1406.0;1406.0 2 55.0551:[C]([C])([C])[C];91.0542:[c]([c][c])[c][C]([C])[C];92.0584:[c]([c][c])[c][C]([C])[C];93.0701:[c]([c][c])[c][C]([C])[C];100.0758:[C]1[C][C]([C]N1[C])[O];105.0438:[c]([c][c]c=O)[c][C][C];119.0737:[C]1[C][C][C]2[C][C][C][C]N12;120.0808:[C]1[C][C][C]2[C][C][C][C]N12;121.0842:[C]1[C][C][C]2[C][C][C][C]N12;130.0654:[c]1[c][c][c]n2[C][C][C][C]c12;131.0733:[c]1[c][c][c]n2[C][C][C][C]c12;132.0812:[c]1[c][c][c]n2[C][C][C][C]c12;148.0757:[c]1[c][c]c(n2[C][C][C][C]c12)=O;156.0889:[C]1[C][C]([C]([C][C]nc=O)[N]1)[O];167.0698:[C]1[C][C]([C]([C]([C])[C]nc=O)[N]1)[O];174.1276:[C]1[C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;175.1305:[C]1[C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;187.0885:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;202.1223:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3)c12)=O;219.1489:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C]([C][C]N3[C]2)[O];220.153:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C]([C][C]N3[C]2)[O] 246.136827816 CNP0283036 C14H18N2O2 55.0551:[C4H6]+H+;91.0542:[C7H8-H]+;92.0584:[C7H8]+;93.0701:[C7H8]+H+;100.0758:[C5H9NO]+H+;105.0438:[C7H6O-H]+;119.0737:[C8H11N-2H]+;120.0808:[C8H11N-H]+;121.0842:[C8H11N]+;130.0654:[C9H9N-H]+;131.0733:[C9H9N]+;132.0812:[C9H9N]+H+;148.0757:[C9H9NO]+H+;156.0889:[C7H10N2O2+H]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA XMUPBUHYLHBBMH 289.68227836596 55.0551_10.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;105.0438_15.9;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;156.0889_50.0;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 21 41 510 510_CNP0283036 0.42344870591274514
0.773182380317455 InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3 1324.0;1324.0;1225.0;1325.0;1573.0;1325.0;1773.0;1730.0;1630.0;1572.0;1530.0;1572.0;1672.0;1772.0;1572.0;1730.0;696.0;796.0;896.0;853.0;1225.0;1225.0;1629.0;665.0;753.0;853.0;1048.0;865.0;2067.0;2167.0 2 55.0551:c([C])([c])[c];72.0802:[c][C]N([C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0584:[c]1[c]c([C])[c][c][c]1;103.0544:[c]1[c]c([C])[c]c([c])[c]1;104.058:[c]1[c]c([C])[c][c]c1[n];105.0696:[c]1[c]c([C])[c]c([c])[c]1;114.0424:[c]1[c]c([C])[c]c([c][C])[c]1;115.0535:[c]1[c]c([C])[c]c([c][C])[c]1;117.056:[c]1[c]c([C])[c][c]c1n[c];117.0698:[c]1[c]c([C])[c]c([c][C])[c]1;118.0651:[c]1[c]c([C])[c][c]c1n[c];119.0737:[c]1[c]c([C])[c][c]c1n[c];120.0808:[c]1[c]c([C])[c][c]c1n[c];121.0842:c1([C]N([C])[C])[c][c]n[c]1;129.0708:[c]([C][N][C])[c]C(=O)O[C];130.0654:[c]1[c]c([C])[c]c2[c][c]nc12;131.0733:[c]1[c]c([C])[c]c2[c][c]nc12;132.0812:[c]1[c]c([C])[c]c2[c][c]nc12;141.067:[c]1[c]c([C])[c]c2c([C])[c]nc12;156.0889:[c]([C]N([C])[C])c(C(=O)O[C])[n];157.0963:[c]([C]N([C])[C])c(C(=O)O[C])[n];167.0698:c1([C][N][C])[c][c]nc1C(=O)O[C];169.0457:[c]1[c]c([C])[c]c2c([C])c([C]=O)nc12;174.1276:[c]1[c]c([C])[c]c2c([C][N][C])[c]nc12;175.1305:[c]1[c]c([C])[c]c2c([C][N][C])[c]nc12;187.0885:[c]1[c]c([C])[c]c2c([C])c([C]O[C])nc12;202.1223:[c]1[c]c([C])[c]c2c([C][N][C])c([C]=O)nc12;219.1489:[c]([C])[c]c1c([C]N([C])[C])c([C]O[C])nc1[c];220.153:[c]([C])[c]c1c([C]N([C])[C])c([C]O[C])nc1[c] 246.136827816 CNP0370380 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H8N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;103.0544:[C8H6]+H+;104.058:[C7H7N-H]+;105.0696:[C8H6+2H]+H+;114.0424:[C9H8-2H]+;115.0535:[C9H8-H]+;117.056:[C8H7N]+;117.0698:[C9H8]+H+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C6H8NO2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;141.067:[C10H9N-2H]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA YFKNTUGOXWYJIC 288.8958963298635 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;103.0544_240.5;104.058_22.2;105.0696_44.4;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 30 41 510 510_CNP0370380 0.4133895787734531
0.7545016588221632 InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17) 753.0;1061.0;1266.0;348.0;348.0;448.0;2142.0;610.0;753.0;653.0;2342.0;653.0;696.0;796.0;896.0;1061.0;1478.0;961.0;961.0;1061.0;896.0;970.0;1070.0;1170.0;696.0;610.0;348.0;448.0;1572.0;808.0;753.0;1061.0 2 55.0551:[C]([C])([C])[C];72.0802:[C]([C])([C])[C][N];85.0398:[C]([C])(C(=[N])[O])[N];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C][C][O];100.0758:[C]([C])([C])[C]C(=[N])[O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.058:[c]1[c][c][c]c([c]1)[C][C];105.0438:[c]([c])c([c])[C][C][C][O];105.0696:[c]1[c][c][c]c([c]1)[C][C];113.034:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];115.0535:C=1([C]N=C([C]N1)[O])[O];117.056:[c]1[c][c][c]c([c]1)[C][C][N];117.0698:[c]1[c][c][c]c([c]1)[C][C][C];118.0651:[c]1[c][c][c]c([c]1)[C][C][N];119.0737:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];129.0708:[C]1([C])C(=N[C]C(=N1)[O])[O];130.0654:[c]1[c][c][c]c([c]1)[C][C][C]=[N];131.0733:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0812:[c]1[c][c][c]c([c]1)[C][C][C]=[N];141.067:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];148.0757:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];156.0889:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];157.0963:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];167.0698:[C]([C])[C]1C(=N[C]([C][c])C(=N1)[O])[O];187.0885:[c]1[c][c][c]c([c]1)[C][C]2[C]=N[C]C(=N2)[O];202.1223:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]([C])[C])[O];219.1489:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N])[O] 246.136827816 CNP0311162 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H8N+H]+H+;85.0398:[C3H4N2O]+H+;91.0542:[C7H7]+;92.0584:[C7H7]+H+;93.0701:[C7H7+H]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H9NO]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0438:[C7H7O-2H]+;105.0696:[C8H8]+H+;113.034:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;115.0535:[C4H4N2O2+2H]+H+;117.056:[C8H8N-H]+;117.0698:[C9H6+2H]+H+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;141.067:[C6H8N2O2]+H+;148.0757:[C9H9NO]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA OQQPOHUVAQPSHJ 281.9159341400176 55.0551_10.4;72.0802_74.0;85.0398_94.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;187.0885_9.1;202.1223_74.0;219.1489_175.8 32 41 510 510_CNP0311162 1.0
0.7475280278442991 InChI=1S/C14H18N2O2/c1-3-4-14(17)16-10-9-13(15-16)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3 1048.0;1411.0;1266.0;2142.0;1692.0;2242.0;908.0;511.0;1421.0;1071.0;1321.0;2142.0;1071.0;971.0;1278.0;971.0;1378.0;1071.0;1692.0;1792.0;1291.0;828.0;928.0;1028.0;511.0;908.0;1967.0;1967.0;808.0;908.0;1596.0;2167.0 2 55.0551:[C]([C])[C][C];72.0802:[C]([C])[C][C][N];85.0398:[C]([C])C([N][N])=O;91.0542:[c][c]c([c])[C][C][C];92.0584:[C][C]C(c([c])[c])=[N];93.0701:[c][c]c([c])[C][C][C];95.0487:[c]1[c][c][c][c]c1[O];100.0758:[C]([C])[C]C([N][C])=O;103.0544:[c]1[c]c([c][c][c]1)[C][C];104.058:[c]1[c]c([c][c][c]1)[C]=[N];105.0438:[c]1[c]c([c][c]c1[O])[C];105.0696:[c][c]c([c][c])[C][C][C];113.034:[c]1[c]c([c][c][c]1)C([C])=[N];114.0424:[c]1[c]c([c][c][c]1)C([C])=[N];115.0535:[c]1[c]c([c][c][c]1)[C][C][C];117.056:[c]1[c]c([c][c][c]1)C([C])=[N];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];118.0651:[c]1[c]c([c][c][c]1)C([C])=[N];119.0737:[c][c]c([c][c])C([C][C])=[N];120.0808:[c][c]c([c][c])C([C][C])=[N];121.0842:[C]([C])[C][C]N1[C][C][C]=N1;130.0654:[c]1[c]c([c][c][c]1)C([C][C])=[N];131.0733:[c]1[c]c([c][c][c]1)C([C][C])=[N];132.0812:[c]1[c]c([c][c][c]1)C([C][C])=[N];148.0757:[c]1[c]c([c][c]c1O[C])C([C])=[N];169.0457:[c]1[c]c([c][c][c]1)C=2[C][C]N([C]=O)N2;174.1276:[C]([C])[C][C]N1[C][C]C(c([c])[c][c])=N1;175.1305:[C]([C])[C][C]N1[C][C]C(c([c])[c][c])=N1;187.0885:[c]1[c]c([c][c][c]1)C=2[C][C]N(C([C])=O)N2;202.1223:[C]([C])C(N1[C][C]C(c2[c][c][c][c][c]2)=N1)=O;219.1489:[C]([C])[C][C][N]N=C([C])c1[c][c]c([c][c]1)O[C];220.153:[C]([C])[C][C]N1[C][C]C([c][c][c]c([c])O[C])=N1 246.136827816 CNP0040126 C14H18N2O2 55.0551:[C4H7]+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H4N2O]+H+;91.0542:[C7H7]+;92.0584:[C6H6N]+;93.0701:[C7H7+H]+H+;95.0487:[C6H4O+2H]+H+;100.0758:[C5H9NO]+H+;103.0544:[C8H5+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H4O]+H+;105.0696:[C8H8]+H+;113.034:[C8H5N-2H]+;114.0424:[C8H5N-H]+;115.0535:[C9H7]+;117.056:[C8H5N+H]+H+;117.0698:[C9H7+H]+H+;118.0651:[C8H5N+2H]+H+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C7H11N2-2H]+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;148.0757:[C9H9NO]+H+;169.0457:[C10H7N2O-2H]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA GLTKSJOPNWZDLZ 279.3102702975532 55.0551_10.4;72.0802_74.0;85.0398_94.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 32 41 510 510_CNP0040126 0.4167263227582718
0.7297123484362679 InChI=1S/C14H18N2O2/c1-4-15(2)13-9-12(17)10-7-5-6-8-11(10)14(18)16(13)3/h5-9,14,18H,4H2,1-3H3 665.0;1017.0;1596.0;1422.0;653.0;1639.0;865.0;696.0;1529.0;796.0;2341.0;1803.0;1903.0;696.0;1201.0;1013.0;1013.0;1113.0;1213.0;1001.0;1213.0;1001.0;1101.0;1629.0 2 72.0802:[C]([C])N([C])[C];73.0835:[N]([C])[C][N][C];91.0542:[c]1[c][c]c([c][c]1)[C];95.0487:[c]([c][c])[c][c][C][O];100.0758:[c]([c])[c][C]([N][C])[O];103.0544:[c]1[c][c]c([c][c]1)[C][C];104.058:[c]1[c][c]c([c][c]1)[C][C];105.0438:[c]1[c][c]c([c][c]1)[C]=O;115.0535:[C]([C]=[C]N([C])[C][O])=O;117.056:[c]1[c][c][c]c([c]1)[C][N][C];118.0651:[c]1[c][c][c]c([c]1)[C][N][C];119.0737:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];141.067:[C]([C]=C([N][C])N([C])[C][O])=O;148.0757:[c]1[c][c]c(c([c]1)[C][N][C])[C]=O;156.0889:[C]([C])[N]C(=[C][C]=O)N([C])[C][O];157.0963:[C]([C])[N]C(=[C][C]=O)N([C])[C][O];167.0698:[c]1[c]C([C]=C([N][C])N([C])[C]1[O])=O;169.0457:[c]1[c][c]c2c([c]1)[C]N([C])[C]=[C]C2=O;174.1276:[C]([C])N([C])[C]=[C][C]c1[c][c][c][c][c]1;187.0885:[C]([C])N([C])[C]=[C]C(c1[c][c][c][c][c]1)=O;202.1223:[c]1[c][c]c2c([c]1)[C]N([C])C(=[C]C2=O)[N][C];219.1489:[C]([C])N([C])C(=[C])N([C])[C](c1[c][c][c][c][c]1)[O];220.153:[C]([C])N([C])C(=[C])N([C])[C](c1[c][c][c][c][c]1)[O] 246.136827816 CNP0380467 C14H18N2O2 72.0802:[C4H8N+H]+H+;73.0835:[C3H6N2+2H]+H+;91.0542:[C7H4+2H]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C8H5+H]+H+;104.058:[C8H5+2H]+H+;105.0438:[C7H4O]+H+;115.0535:[C5H6NO2+2H]+H+;117.056:[C8H7N]+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;141.067:[C6H9N2O2]+;148.0757:[C9H7NO+2H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C12H13N+2H]+H+;187.0885:[C12H13NO]+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA XWEJVEYSIKIMFW 272.6535269439405 72.0802_74.0;73.0835_13.7;91.0542_136.9;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;115.0535_11.8;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 24 41 510 510_CNP0380467 0.4037070588905375
0.6826258041941984 InChI=1S/C14H18N2O2/c1-14-6-7-15-13(17)12(14)16(2)11-5-4-9(18-3)8-10(11)14/h4-5,8,12H,6-7H2,1-3H3,(H,15,17) 1349.0;1549.0;1570.0;1013.0;1877.0;1549.0;1113.0;753.0;2120.0;2020.0;1920.0;1920.0;1113.0;2120.0;2020.0;1920.0;1256.0;1656.0;1156.0;1056.0;1877.0;1521.0;1213.0;1784.0;1013.0;753.0;1061.0 2 55.0551:[C]([C])([C])[C];72.0802:[C]([C])[C][N][C];85.0398:C([C][N][C])(=[N])[O];92.0584:[C]1[C][C]([C])[C][C]=N1;95.0487:[c]([c]c([c])O[C])[c];100.0758:C([C][C][C])(=N[C])[O];104.058:[c]1[c][c][c][c]c1[N][C];105.0438:[c]1[c]c([c][c][c]1)O[C];117.056:c1([c])c([c])N([C])[C][C]1[C];118.0651:c1([c])c([c])N([C])[C][C]1[C];119.0737:c1([c])c([c])N([C])[C][C]1[C];120.0808:c1([c])c([c])N([C])[C][C]1[C];121.0842:[C]1[C][C]([C])[C]([C]=N1)[N][C];130.0654:[c]([c])c1c([c])[C]([C])[C]N1[C];131.0733:[c]([c])c1c([c])[C]([C])[C]N1[C];132.0812:[c]([c])c1c([c])[C]([C])[C]N1[C];141.067:[c]1[c][c][c]c2c1N([C])[C][C]2[C];148.0757:c([c])([c][c]c([c])N([C])[C])O[C];156.0889:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C];157.0963:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C];167.0698:[c]([c][c]O[C])[c]N([C])[C]C(=[N])[O];169.0457:[c]1[c][c][c]c2c1N([C])[C]([C][O])[C]2[C];174.1276:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C][C];175.1305:[C]1[C]C2([C])c([c])c([c])N([C])[C]2[C]=N1;187.0885:[c]1[c][c][c]c2c1N([C])[C](C(=[N])[O])[C]2[C];202.1223:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C])O[C];219.1489:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C][N])O[C] 246.136827816 CNP0000190 C14H18N2O2 55.0551:[C4H6]+H+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H5N2O]+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H7NO+2H]+H+;104.058:[C7H4N+H]+H+;105.0438:[C7H6O-H]+;117.056:[C8H9N-2H]+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;141.067:[C10H9N-2H]+;148.0757:[C9H10NO]+;156.0889:[C11H11N-H]+;157.0963:[C11H11N]+;167.0698:[C8H10N2O2]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C12H13N+2H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA NRYXRUKFJJJNEL 255.0598650212474 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 27 41 510 510_CNP0000190 0.44055680479549514
0.6471462784433117 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,18) 696.0;796.0;1773.0;1325.0;708.0;653.0;1224.0;853.0;1774.0;448.0;753.0;448.0;348.0;1672.0;1772.0;1529.0;348.0;448.0;753.0;1530.0;1630.0;665.0;1572.0;1572.0;1784.0;1584.0;2067.0;2167.0 2 72.0802:[N+]([C])([C])([C])[C];73.0835:[N+]([C])([C])([C])[C];91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n-];100.0758:[C]([C][N+]([C])([C])[C])=O;103.0544:C([C][N+]([C])[C])(=O)[O];104.058:[c]1[c][c][c]c([c]1)[n-][c];105.0696:C([C][N+]([C])[C])(=O)[O];113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c2[c][c][n-]c2[c]1;115.0535:[C]([C])(C(=O)[O])[N+]([C])[C];117.056:[c]1[c][c]c2[c][c][n-]c2[c]1;117.0698:C([C][N+]([C])([C])[C])(=O)[O];118.0651:[c]([c])c1c([c])c([C])[c][n-]1;119.0737:[c]([c])c1c([c])c([C])[c][n-]1;129.0708:[c][C][C](C(=O)[O])[N+]([C])[C];130.0654:[c]1[c][c]c2c([C])[c][n-]c2[c]1;131.0733:[c]1[c][c]c2c([C])[c][n-]c2[c]1;141.067:[c]1[c][c]c2c([C][C])[c][n-]c2[c]1;156.0889:[c]([C][C](C(=O)[O])[N+]([C])[C])[c][n-];157.0963:[c]([C][C](C(=O)[O])[N+]([C])[C])[c][n-];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c][n-]c2[c]1;174.1276:[c]([c])c1[c]c([C][C][N+]([C])([C])[C])[c][n-]1;175.1305:[c]([c])c1[c]c([C][C][N+]([C])([C])[C])[c][n-]1;187.0885:c1([C][C]([C]=O)[N+]([C])([C])[C])[c][n-][c]c1[c];202.1223:[c]([c])c1[c]c([C][C]([C]=O)[N+]([C])([C])[C])[c][n-]1;219.1489:[c]([c])c1c([c])c([C][C]([C][O])[N+]([C])([C])[C])[c][n-]1;220.153:[c]([c])c1c([c])c([C][C]([C][O])[N+]([C])([C])[C])[c][n-]1 246.136827816 CNP0180835 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H4+2H]+H+;92.0584:[C6H4N+H]+H+;100.0758:[C5H9NO]+H+;103.0544:[C4H8NO2]+H+;104.058:[C7H5N]+H+;105.0696:[C4H8NO2+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C8H5N-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H5N+H]+H+;117.0698:[C5H11NO2]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;129.0708:[C6H10NO2]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;141.067:[C10H8N-H]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H14N2O]+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA RFNHIBOBKVVVCG 241.80311001222552 72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;129.0708_18.5;130.0654_25.9;131.0733_7.8;141.067_9.3;156.0889_50.0;157.0963_11.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 28 41 510 510_CNP0180835 0.4067494659017646
0.6238289626030689 InChI=1S/C14H18N2O2/c1-16(2)14(17)13(18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 1773.0;1225.0;808.0;753.0;1224.0;1773.0;1774.0;1674.0;448.0;348.0;348.0;448.0;1672.0;1772.0;448.0;348.0;348.0;448.0;808.0;1572.0;1530.0;1630.0;665.0;1048.0;865.0;2067.0;2167.0 2 91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n];100.0758:[C]([C])C(N([C])[C])=O;103.0544:C([C]O[C])([N][C])=O;104.058:[c]1[c][c][c]c([c]1)n[c];105.0696:[c]1[c][c]c([c][C])[c][c]1;113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c(c([C])[c])[c][c]1;115.0535:C([C]O[C])(N([C])[C])=O;117.056:[c]1[c][c]c2[c][c]nc2[c]1;117.0698:C([C]O[C])(N([C])[C])=O;118.0651:[c]1[c][c]c2[c][c]nc2[c]1;119.0737:[c]([c])c1c([c])c([C])[c]n1;120.0808:[c]([c])c1c([c])c([C])[c]n1;129.0708:[C]([C])(C(N([C])[C])=O)O[C];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0733:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;141.067:[c]1[c][c]c2c([C][C])[c]nc2[c]1;148.0757:[c]([c])c1[c]c([C][C]O[C])[c]n1;156.0889:[c]([C][C](C([N][C])=O)O[C])[c][n];157.0963:[c]([C][C](C([N][C])=O)O[C])[c][n];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;187.0885:[c]1[c][c]c2c([C][C]([C])O[C])[c]nc2[c]1;202.1223:[c]1[c][c]c2c([C][C]C([N][C])=O)[c]nc2[c]1;219.1489:[c]([c])c1c([c])c([C][C]([C]N([C])[C])O[C])[c]n1;220.153:[c]([c])c1c([c])c([C][C]([C]N([C])[C])O[C])[c]n1 246.136827816 CNP0341346 C14H18N2O2 91.0542:[C7H4+2H]+H+;92.0584:[C6H5N]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H6N]+;105.0696:[C8H6+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C9H7-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H6N]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H6N+H]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;129.0708:[C6H12NO2-H]+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H8N-H]+;148.0757:[C9H10NO]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA YGOZAWKQWUALON 233.0907065338797 91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 27 41 510 510_CNP0341346 0.38708363716133054
0.591692420925411 InChI=1S/C14H18N2O2/c1-10(2)15-13(17)9-16-8-7-11-5-4-6-12(18-3)14(11)16/h4-8,10H,9H2,1-3H3,(H,15,17) 865.0;1684.0;1784.0;765.0;1530.0;2550.0;908.0;1572.0;1837.0;305.0;1786.0;1529.0;1325.0;765.0;665.0;865.0;1572.0;1672.0;1772.0;1685.0;808.0;908.0;405.0;1729.0 2 85.0398:C([C]n[c])(=[N])[O];91.0542:[c]([c][c])c([c][c])[c];92.0584:[c]1[c]c([c])[c]n1[C];95.0487:[c][c][c]c([c])O[C];100.0758:[C]([C])([C])N=C([C])[O];103.0544:[c]1[c][c][c][c]c1[c][c];104.058:[c]([c][c])c1[c][c]n[c]1;105.0438:[c]1[c][c]c([c][c]1)O[C];113.034:[c]1[c][c][c]c2c1[c][c]n2;114.0424:[c]1[c][c][c]c2c1[c][c]n2;117.056:[c]1[c][c][c]c2c1[c][c]n2;118.0651:[c]([c][c])c1[c][c]n([C])[c]1;119.0737:[c]([c][c])c1[c][c]n([C])[c]1;120.0808:[c]([c][c])c1[c][c]n([C])[c]1;121.0842:[c]([c])n[C][C]=N[C]([C])[C];130.0654:[c]1[c][c][c]c2c1[c][c]n2[C];131.0733:[c]1[c][c][c]c2c1[c][c]n2[C];148.0757:[c]1[c][c]c(c2c1[c][c]n2)O[C];167.0698:[c]1[c][c]c([c]O[C])n1[C]C(=[N])[O];169.0457:[c]1[c][c][c]c2c1[c][c]n2[C]C(=[N])[O];174.1276:[c]([c])c1[c][c]n([C][C]=N[C]([C])[C])[c]1;175.1305:[c]([c])c1[c][c]n([C][C]=N[C]([C])[C])[c]1;187.0885:[c]1[c][c]c(c2c1[c][c]n2[C][C]=[N])O[C];202.1223:[c]1[c][c][c]c2c1[c][c]n2[C]C(=N[C][C])[O] 246.136827816 CNP0294576 C14H18N2O2 85.0398:[C3H4N2O]+H+;91.0542:[C7H5+H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H10NO]+;103.0544:[C8H4+2H]+H+;104.058:[C7H5N]+H+;105.0438:[C7H6O-H]+;113.034:[C8H4N-H]+;114.0424:[C8H4N]+;117.056:[C8H4N+2H]+H+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;148.0757:[C9H8NO+H]+H+;167.0698:[C8H8N2O2+2H]+H+;169.0457:[C10H7N2O-2H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C12H11N2O+2H]+H+ UHFFFAOYSA ZJBMWGPYKIRZEA 221.08304152591987 85.0398_94.4;91.0542_136.9;92.0584_15.0;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;148.0757_40.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 24 41 510 510_CNP0294576 0.37444429613548863
0.5779138230560135 InChI=1S/C14H18N2O2/c1-10(17)15-7-6-12-8-11-4-5-13(18-3)9-14(11)16(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,15,17) 1630.0;1730.0;1572.0;1836.0;1325.0;1572.0;1325.0;1785.0;1572.0;1572.0;1529.0;1529.0;1629.0;808.0;908.0;1529.0;808.0;853.0;665.0;665.0;1173.0;1684.0;1784.0;405.0;613.0 2 55.0551:[C][C][c][c];72.0802:[C][C][c]n[C];92.0584:[c]1[c]c([C])n([C])[c]1;95.0487:[c]([c][c][c])[c]O[C];100.0758:[C]([C][c])N=C([C])[O];104.058:[c][c]c1[c][c]n([C])[c]1;105.0438:[c]1[c][c][c][c]c1O[C];114.0424:[c]1[c]c([c])c([c][c]1)n[C];117.056:[c][c]c1[c][c]n([C])c1[c];118.0651:[c][c]c1[c]c([C])n([C])[c]1;119.0737:[C][C]c1[c]c([c])[c]n1[C];120.0808:[C][C]c1[c]c([c])[c]n1[C];121.0842:[C][C]c1[c]c([c])[c]n1[C];130.0654:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0733:[c]1[c]c2[c][c]n([C])c2[c][c]1;132.0812:[C][C]c1[c]c([c])c([c])n1[C];141.067:[c]1[c]c2[c]c([C])n([C])c2[c][c]1;148.0757:[c]1[c]c2[c][c]nc2[c]c1O[C];156.0889:[c]1[c]c2[c]c([C][C])n([C])c2[c][c]1;157.0963:[c]1[c]c2[c]c([C][C])n([C])c2[c][c]1;167.0698:[c]1[c]c2[c]c([C][C][N])n([C])c2[c][c]1;174.1276:[C]([C]c1[c]c([c])c([c])n1[C])N=[C][C];175.1305:[C]([C]c1[c]c([c])c([c])n1[C])N=[C][C];187.0885:[c]1[c]c2[c]c([C][C])n([C])c2[c]c1O[C];202.1223:[c]1[c]c2[c]c([C][C][N])n([C])c2[c]c1O[C] 246.136827816 CNP0245635 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H7N+2H]+H+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H6N]+;105.0438:[C7H6O-H]+;114.0424:[C8H6N-2H]+;117.056:[C8H7N]+;118.0651:[C8H8N]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;132.0812:[C9H10N]+;141.067:[C10H8N-H]+;148.0757:[C9H7NO+2H]+H+;156.0889:[C11H10N]+;157.0963:[C11H10N]+H+;167.0698:[C11H9N2-2H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H14N2O]+ UHFFFAOYSA QVGNDSWLFVFADB 215.93473436970405 55.0551_10.4;72.0802_74.0;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 25 41 510 510_CNP0245635 0.3930012218161332
0.5551482514810556 InChI=1S/C14H18N2O2/c1-9(2)7-13(18)15-12-8-11(17)14(4)6-5-10(3)16(12)14/h5-8,10H,1-4H3,(H,15,18) 348.0;1549.0;1455.0;1144.0;1860.0;696.0;1265.0;405.0;796.0;1201.0;1101.0;1001.0;1001.0;1248.0;1148.0;1048.0;305.0;1058.0 2 55.0551:C([C])([C])=[C];72.0802:[C]([C])[N][C][C];92.0584:C([C])([C])=[C][C][N][C];95.0487:[C](=[C])[C]([C])C([C])=O;100.0758:C([C])([C])=[C]C([N])=O;118.0651:[C]1=[C][C]([C])N([C]=[C])[C]1[C];119.0737:[C]1=[C][C]([C])N([C]=[C])[C]1[C];120.0808:[C]1=[C][C]([C])N([C]=[C])[C]1[C];121.0842:[C]1=[C][C]([C])N([C]=[C])[C]1[C];130.0654:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];131.0733:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];132.0812:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];148.0757:[C]1=[C][C]([C])N2[C]=[C]C(C12[C])=O;167.0698:C([C])([C])=[C]C([N]C(=[C][C]=O)[N])=O;187.0885:[C]1=[C][C]([C])N2C(=[C][C]C12[C])[N]C([C])=O;202.1223:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=[C][C])=O)[C]1[C];219.1489:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=C([C])[C])=O)[C]1[C];220.153:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=C([C])[C])=O)[C]1[C] 246.136827816 CNP0157013 C14H18N2O2 55.0551:[C4H7]+;72.0802:[C4H7N+2H]+H+;92.0584:[C6H8N-2H]+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;118.0651:[C8H10N-2H]+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;148.0757:[C9H10NO]+;167.0698:[C8H9N2O2+H]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA ROJUVFLOAXACGZ 207.4284874957016 55.0551_10.4;72.0802_74.0;92.0584_15.0;95.0487_14.4;100.0758_50.0;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;167.0698_9.3;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 18 41 510 510_CNP0157013 0.3567800739973956
0.5449768512149434 InChI=1S/C14H18N2O2/c1-9(2)15-8-11-6-10-7-12(18-3)4-5-13(10)16-14(11)17/h4-7,9,15H,8H2,1-3H3,(H,16,17) 765.0;348.0;1684.0;348.0;1784.0;865.0;1530.0;908.0;1325.0;1836.0;1673.0;1785.0;1325.0;2649.0;2549.0;1685.0;2649.0;1729.0 2 72.0802:[C]([C])([C])[N][C];73.0835:[C]([C])([C])[N][C];85.0398:[c]([C][N])c([n])[O];95.0487:[c]([c])[c]c([c])O[C];100.0758:[C]([C])[N][C][c][c][O];104.058:[c]1[c][c][c]c([c])c1[n];105.0438:[c]1[c]c([c][c][c]1)O[C];119.0737:[C]([C])([C])[N][C][c][c][c][c];120.0808:[C]([C])([C])[N][C][c][c][c][c];121.0842:[C]([C])([C])[N][C]c([c])[c][n];132.0812:[C]([C])([C])[N][C][c][c][c][c][c];148.0757:[c]([c])c1c([c]c([C])c(n1)[O])[c];169.0457:[c]1[c]c([c]c2[c]c([C])[c]nc12)O[C];174.1276:[C]([C])([C])[N][C]c1[c]c([c])c([c])n[c]1;175.1305:[C]([C])([C])[N][C]c1[c]c([c])c([c])n[c]1;187.0885:[c]1[c]c([c]c2[c]c([C][N])[c]nc12)O[C];202.1223:[c]1[c][c][c]c2[c]c([C][N][C][C])c(nc12)[O];219.1489:[c]1[c]c([c]c([c][c][C][N][C]([C])[C])c1[n])O[C] 246.136827816 CNP0380274 C14H18N2O2 72.0802:[C4H10N]+;73.0835:[C4H10N]+H+;85.0398:[C3H4N2O]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H6O-H]+;119.0737:[C8H11N-2H]+;120.0808:[C8H11N-H]+;121.0842:[C7H10N2-H]+;132.0812:[C9H12N-2H]+;148.0757:[C9H7NO+2H]+H+;169.0457:[C11H8NO-H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H8N2O+2H]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA QJPKYPMWWGAWCH 203.62799246165568 72.0802_74.0;73.0835_13.7;85.0398_94.4;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;119.0737_25.9;120.0808_999.0;121.0842_98.1;132.0812_7.4;148.0757_40.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 18 41 510 510_CNP0380274 0.3633008253723582
0.5332288439412599 InChI=1S/C14H18N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17) 1630.0;1684.0;1784.0;713.0;908.0;1529.0;1837.0;348.0;1572.0;1325.0;808.0;708.0;908.0;1529.0;1529.0;1629.0;1685.0;808.0;908.0;1529.0;765.0;448.0 2 55.0551:[C][C][c][c];92.0584:[C][C]c1[c]n[c][c]1;95.0487:[c]([c]c([c])O[C])[c];100.0758:[C]([C])C(=N[C][C])[O];104.058:[c]([c])c1[c]c([C])[c]n1;105.0438:[c]1[c]c([c][c][c]1)O[C];113.034:[c]1[c][c][c]c2[c][c]nc12;114.0424:[c]1[c][c][c]c2[c][c]nc12;117.056:[c]1[c][c][c]c2[c][c]nc12;118.0651:[C][C]c1[c]nc([c])c1[c];119.0737:[C][C]c1[c]nc([c])c1[c];120.0808:[C][C]c1[c]nc([c])c1[c];121.0842:[C]([C])[C]=N[C][C][c][c][n];130.0654:[c]1[c][c][c]c2c([C])[c]nc12;131.0733:[c]1[c][c][c]c2c([C])[c]nc12;132.0812:[c]([c])c1c([c])c([C][C])[c]n1;141.067:[c]1[c][c][c]c2c([C][C])[c]nc12;148.0757:[c]1[c]c([c]c2[c][c]nc12)O[C];174.1276:[C]([C])[C]=N[C][C]c1[c]nc([c])c1[c];175.1305:[C]([C])[C]=N[C][C]c1[c]nc([c])c1[c];187.0885:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C];202.1223:[c]1[c][c][c]c2c([C][C]N=C([C])[O])[c]nc12 246.136827816 CNP0362105 C14H18N2O2 55.0551:[C4H5+H]+H+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H10NO]+;104.058:[C7H6N]+;105.0438:[C7H6O-H]+;113.034:[C8H4N-H]+;114.0424:[C8H4N]+;117.056:[C8H4N+2H]+H+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;132.0812:[C9H9N]+H+;141.067:[C10H8N-H]+;148.0757:[C9H8NO+H]+H+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H11N2O+2H]+H+ UHFFFAOYSA VXGNHTKZJOTYNZ 199.23840576410697 55.0551_10.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 22 41 510 510_CNP0362105 0.41458317010412826
0.5197640336599814 InChI=1S/C14H18N2O2/c1-16-9-7-11-12(5-3-6-13(11)16)14(17)15-8-4-10-18-2/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,17) 348.0;1773.0;348.0;1224.0;808.0;808.0;1324.0;1838.0;853.0;753.0;448.0;753.0;348.0;853.0;1224.0;1324.0;1224.0;348.0;348.0;448.0;973.0;1673.0;908.0 2 91.0542:[c]1[c][c][c]c([c])[c]1;92.0584:[c]1[c][c]c([c])n1[C];100.0758:[C]([C][C]O[C])N=[C];103.0544:[C]([C][C][O])N=[C][O];104.058:[c]([c])c1[c][c][c]n1[C];105.0438:[c]1[c][c][c][c]c1[C][O];113.034:[c]1[c][c]c2c([c][c]n2)[c]1;114.0424:[c]1[c][c]c2c([c][c]n2)[c]1;115.0535:[C]([C][C]O[C])N=[C][O];117.056:[c]1[c][c]c2c([c][c]n2)[c]1;117.0698:[C]([C][C]O[C])N=[C][O];118.0651:[c]1[c][c]c2c([c][c]n2)[c]1;119.0737:[c][c][c]c1[c][c][c]n1[C];120.0808:[c][c][c]c1[c][c][c]n1[C];129.0708:[C]([C][C]O[C])N=C([c])[O];130.0654:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0733:[c]1[c][c]c2c([c][c]n2[C])[c]1;132.0812:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.067:[c]1[c][c]c2c([c][c]n2[C])c1[C];148.0757:[c]1[c][c][c][c]c1C(=N[C][C])[O];167.0698:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C];187.0885:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C])[O];202.1223:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C][C])[O] 246.136827816 CNP0280103 C14H18N2O2 91.0542:[C7H4+2H]+H+;92.0584:[C6H6N]+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H7N-H]+;105.0438:[C7H4O]+H+;113.034:[C8H5N-2H]+;114.0424:[C8H5N-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H5N+H]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H5N+2H]+H+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;129.0708:[C6H10NO2]+H+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H6N]+H+;148.0757:[C9H8NO+H]+H+;167.0698:[C11H9N2-2H]+;187.0885:[C11H11N2O]+;202.1223:[C12H13N2O]+H+ UHFFFAOYSA SNFRJLXKNXIZNN 194.20734383855665 91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;167.0698_9.3;187.0885_9.1;202.1223_74.0 23 41 510 510_CNP0280103 0.360743002822607
0.516568677515084 InChI=1S/C14H18N2O2/c1-8-14-9(4-5-15-8)10-6-12(17-2)13(18-3)7-11(10)16-14/h6-8,15-16H,4-5H2,1-3H3 1113.0;696.0;1784.0;796.0;1013.0;820.0;1877.0;2184.0;2036.0;1877.0;1585.0;1772.0;1877.0;1834.0;1834.0;1672.0;2034.0;1934.0;1834.0;2285.0;1877.0 2 72.0802:[C]([C])[N][C][C];73.0835:[C]([C])[N][C][C];92.0584:[C][C]c1[c][c]n[c]1;95.0487:[c]([C])[c][c][c]O[C];104.058:[C][C]c1[c]c([c])n[c]1;105.0438:[c]1[c][c]c([c][c]1)O[C];117.056:[C]1[C]c2[c][c]nc2[C][N]1;118.0651:[C][C]c1c([c])c([c])n[c]1;119.0737:[C][C]c1[c][c]nc1[C][C];120.0808:[C][C]c1[c][c]nc1[C][C];121.0842:[C]1[C]c2[c][c]nc2[C][N]1;130.0654:[C][C]c1[c]c([c])nc1[C][C];131.0733:[C][C]c1[c]c([c])nc1[C][C];132.0812:[C][C]c1[c]c([c])nc1[C][C];141.067:[c]([c]c(c([c])O[C])O[C])[n];148.0757:[C][C]c1[c]c([c][c]O[C])n[c]1;169.0457:[C]([C])c1[c]c2[c][c]c([c]c2n1)O[C];174.1276:[C]1[C]c2c([c])c([c][c])nc2[C]([C])[N]1;187.0885:[C]([C])(c1[c]c2[c][c]c([c]c2n1)O[C])[N];202.1223:[C]1[C]c2c3[c][c]c([c]c3nc2[C]([C])[N]1)[O];219.1489:[C][C]c(c1[c]c(c([c][c]1)O[C])O[C])[c][C][C] 246.136827816 CNP0192173 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H6O]+H+;104.058:[C7H6N]+;105.0438:[C7H4O]+H+;117.056:[C7H7N2-2H]+;118.0651:[C8H7N]+H+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C7H7N2+H]+H+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;141.067:[C7H9NO2+H]+H+;148.0757:[C9H9NO]+H+;169.0457:[C11H8NO-H]+;174.1276:[C11H11N2+2H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H12N2O+H]+H+;219.1489:[C14H16O2+2H]+H+ UHFFFAOYSA KDSRVLWGJOIMHP 193.01341430644 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;169.0457_8.1;174.1276_518.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 21 41 510 510_CNP0192173 0.3601493453851348
0.4771678170023731 InChI=1S/C14H18N2O2/c1-2-3-4-9-12-14(18)15-11-8-6-5-7-10(11)13(17)16-12/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17) 796.0;1509.0;1266.0;1061.0;1378.0;1937.0;1058.0;1170.0;918.0;1001.0;1001.0;1101.0;1478.0;1378.0;1101.0;1201.0;1001.0;1101.0;1001.0;1101.0;1672.0;908.0;808.0;753.0;1061.0 2 55.0551:[C]([C])[C][C];72.0802:[C]([C])[C][C][N];85.0398:[C]([C])(C(=[N])[O])[N];92.0584:[c]1[c][c][c]c([c]1)[N];93.0701:[C]([C])[C][C][C][C][C];95.0487:[c]([c][c][c][C][O])[c];100.0758:[C]([C])[C][C]C(=[N])[O];104.058:[c]1[c][c]c([c][c]1)[C]=[N];105.0438:[c]1[c][c]c([c][c]1)[C][O];113.034:[C]([C])(C(=[N])[O])N=[C][O];114.0424:[C]([C])(C(=[N])[O])N=[C][O];115.0535:[C]([C])(C(=[N])[O])N=[C][O];117.056:[c]1[c][c]c(c([c]1)[N])[C]=[N];121.0842:[C]([C])[C][C][C][C]([C]=[N])[N];129.0708:[C]([C])[C](C(=[N])[O])N=[C][O];130.0654:[C]([C])[C](C(=[N])[O])N=[C][O];141.067:[C]([C])[C][C](C(=[N])[O])N=[C][O];148.0757:[c]1[c][c][c]c([c]1)N=C([C][C])[O];156.0889:[C]([C])[C][C][C](C(=[N])[O])N=[C][O];157.0963:[C]([C])[C][C][C](C(=[N])[O])N=[C][O];167.0698:[C]([C])[C][C]1C(=N[c][c]C(=N1)[O])[O];169.0457:[c]1[c][c]c2c([c]1)N=C([C]([C])N=[C]2)[O];187.0885:[c]1[c][c]c2c([c]1)N=C([C]([C][C])N=[C]2)[O];202.1223:[C]([C])[C][C][C][C]C(=Nc1[c][c][c][c][c]1)[O];219.1489:[C]([C])[C][C][C][C](C(=Nc1[c][c][c][c][c]1)[O])[N] 246.136827816 CNP0399553 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H4N2O]+H+;92.0584:[C6H4N+H]+H+;93.0701:[C7H10-H]+;95.0487:[C6H5O+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H5O]+;113.034:[C4H5N2O2]+;114.0424:[C4H5N2O2]+H+;115.0535:[C4H5N2O2+H]+H+;117.056:[C7H2N2+2H]+H+;121.0842:[C7H10N2-H]+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C5H7N2O2+2H]+H+;141.067:[C6H9N2O2]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA POKHSIRCEXSJBL 178.29147132926818 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;121.0842_98.1;129.0708_18.5;130.0654_25.9;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8 25 41 510 510_CNP0399553 0.3643058134010808
0.4739189012746406 InChI=1S/C14H18N2O2/c1-12(17)15-10-5-11-16-14(18)9-8-13-6-3-2-4-7-13/h2-4,6-9H,5,10-11H2,1H3,(H,15,17)(H,16,18) 1426.0;405.0;612.0;712.0;613.0;1772.0;1937.0;305.0;348.0;348.0;1937.0;448.0;973.0;973.0;1073.0;696.0;765.0;865.0;808.0;405.0;612.0;612.0;1572.0 2 73.0835:[C]([C][C][N])[N];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]([c])c([c][c])[C]=[C];95.0487:[c]([c])[c][C]=[C][C][O];100.0758:[C]([C][C])N=C([C])[O];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.058:[c]1[c][c][c]c([c]1)[C]=[C];105.0438:[c]([c])c([c])[C]=[C][C][O];105.0696:[c]1[c][c][c]c([c]1)[C]=[C];113.034:[c]1[c][c][c]c([c]1)[C]=[C][C];114.0424:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0535:[c]1[c][c][c]c([c]1)[C]=[C][C];129.0708:[C]([C][C]N=[C][O])N=[C][O];130.0654:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];131.0733:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];141.067:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[C];148.0757:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O];156.0889:[C]([C][C]N=C([C])[O])N=C([C])[O];157.0963:[C]([C][C]N=C([C])[O])N=C([C])[O];167.0698:[C](=[C][c])C(=N[C][C][C]N=[C][O])[O];187.0885:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][C][C])[O];202.1223:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][C][C][N])[O] 246.136827816 CNP0140227 C14H18N2O2 73.0835:[C3H6N2+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H6+2H]+H+;95.0487:[C6H5O+H]+H+;100.0758:[C5H10NO]+;103.0544:[C8H7]+;104.058:[C8H7]+H+;105.0438:[C7H6O-H]+;105.0696:[C8H7+H]+H+;113.034:[C9H5]+;114.0424:[C9H5]+H+;115.0535:[C9H5+H]+H+;129.0708:[C5H8N2O2]+H+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;141.067:[C10H8N-H]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H10N2O2]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H14N2O]+ UHFFFAOYSA ZBHVCVVWZRRCHE 177.07752951533536 73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;129.0708_18.5;130.0654_25.9;131.0733_7.8;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;187.0885_9.1;202.1223_74.0 23 41 510 510_CNP0140227 0.36460283432446594
0.4735627048841275 InChI=1S/C14H18N2O2/c17-11-3-7-13(5-1-9-15(11)13)14-6-2-10-16(14)12(18)4-8-14/h3,7H,1-2,4-6,8-10H2 1396.0;1396.0;1496.0;1396.0;1201.0;653.0;753.0;1449.0;1291.0;1349.0 2 92.0584:[C]1[C][C][N][C]1[C]=[C];100.0758:[C][C]C([N][C][C])=O;104.058:[C]1[C][C]N2[C][C]=[C][C]12;148.0757:[C]1=[C]C(N([C][C])C1([C])[C][C])=O;174.1276:[C]1[C][C]N2[C][C]=[C]C12[C]3[C][C][C][N]3;175.1305:[C]1[C][C]N2[C][C]=[C]C12[C]3[C][C][C][N]3;187.0885:[C]1[C][C]N2C([C][C]C12[C]3[C]=[C][C][N]3)=O;202.1223:[C]1[C][C]N2C([C][C]C12C3([C])[C]=[C][C][N]3)=O;219.1489:[C]1[C][C][N]C1([C]=[C])C23[C][C][C]N3C([C][C]2)=O;220.153:[C]1[C][C][N]C1([C]=[C])C23[C][C][C]N3C([C][C]2)=O 246.136827816 CNP0166641 C14H18N2O2 92.0584:[C6H8N-2H]+;100.0758:[C5H8NO+H]+H+;104.058:[C7H8N-2H]+;148.0757:[C9H10NO]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA CPQYQTWGPLFEGP 176.94443843860324 92.0584_15.0;100.0758_50.0;104.058_22.2;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 10 41 510 510_CNP0166641 0.3395029371281715
0.4451516542780325 InChI=1S/C14H18N2O2/c1-10-12-9-14(18-3)13(17-2)8-11(12)4-6-16(10)7-5-15/h8-10H,4,6-7H2,1-3H3 1629.0;1101.0;1784.0;1201.0;808.0;2034.0;820.0;1729.0;1834.0;1629.0;2034.0;1056.0;1934.0;1772.0;1729.0;1629.0;1529.0;1529.0;2314.0;1772.0;1729.0 2 55.0551:[C][C][c][c];72.0802:[C]([C])[N][C][C];73.0835:[C]([C])[N][C][C];91.0542:[C][C][c]c([c])[C][C];92.0584:[C]1[C][c][c][C]([C])[N]1;93.0701:[C][C][c]c([c])[C][C];95.0487:[C][C][c][c][c]O[C];104.058:[C][C]c([c])c([c])[C][C];105.0438:[c]1[c][c]c([c][c]1)O[C];105.0696:[C][C]c([c])c([c])[C][C];117.056:[C]1[C][c][c][C]N1[C]C#N;118.0651:[C]1[C]c([c])c([c])[C]([C])[N]1;119.0737:[C]1[C]c([c])c([c])[C]([C])[N]1;120.0808:[C]1[C]c([c])c([c])[C]([C])[N]1;121.0842:[C]1[C]c([c])c([c])[C]([C])[N]1;131.0733:[C]1[C][c]c([c])[C]([C])N1[C][C];132.0812:[C]1[C]c([c])c([c])[C]([C])N1[C];148.0757:[C]1[C][c]c([c][c]O[C])[C]([C])[N]1;174.1276:[C]1[C]c([c])c([c][c])[C]([C])N1[C]C#N;187.0885:[C]1[C]c2[c][c]c([c]c2[C]([C])N1[C])O[C];202.1223:[C]1[C]c2[c][c]c([c]c2[C]([C])N1[C]C#N)[O] 246.136827816 CNP0158171 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H8N+H]+H+;73.0835:[C4H8N+2H]+H+;91.0542:[C7H9-2H]+;92.0584:[C6H8N-2H]+;93.0701:[C7H9]+;95.0487:[C6H8O-H]+;104.058:[C8H10-2H]+;105.0438:[C7H4O]+H+;105.0696:[C8H10-H]+;117.056:[C7H7N2-2H]+;118.0651:[C8H10N-2H]+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;131.0733:[C9H11N-2H]+;132.0812:[C9H12N-2H]+;148.0757:[C9H12NO-2H]+;174.1276:[C11H11N2+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H12N2O+H]+H+ UHFFFAOYSA ONTMVYMTDJPKMR 166.3287853411401 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;104.058_22.2;105.0438_15.9;105.0696_44.4;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;131.0733_7.8;132.0812_7.4;148.0757_40.7;174.1276_518.0;187.0885_9.1;202.1223_74.0 21 41 510 510_CNP0158171 0.34572842646747626
0.4224098723390808 InChI=1S/C14H18N2O2/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11H,6-9H2,1-2H3 1570.0;2198.0;2098.0;1903.0;1144.0;696.0;1449.0;796.0;1363.0 2 55.0551:[C]([C])([C])[C];95.0487:[C]([C])C([C]([C])[C])=O;148.0757:[c]1[c][c]oc1[C][N][C][C]([C])[C];174.1276:[C]1([c])N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;175.1305:[C]1([c])N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;187.0885:[c]([c])[C]1N2[C][C]3[C]N1[C]C([C])([C]2)C3=O;202.1223:[c]1[c][c]oc1[C]2N3[C][C][C]N2[C][C]([C])[C]3;219.1489:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;220.153:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3 246.136827816 CNP0364998 C14H18N2O2 55.0551:[C4H7]+;95.0487:[C6H8O-H]+;148.0757:[C9H11NO-H]+;174.1276:[C11H15N2-H]+;175.1305:[C11H15N2]+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA PXAPWOCUPRXKAB 157.8314273507857 55.0551_10.4;95.0487_14.4;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 9 41 510 510_CNP0364998 0.3306565572899233
0.416000993081704 InChI=1S/C14H18N2O2/c1-4-12-11-7-18-13(8(2)3)5-9(11)10(6-15)14(17)16-12/h8,13H,4-5,7H2,1-3H3,(H,16,17) 808.0;1268.0;808.0;708.0;1325.0;2216.0;1921.0;1584.0;1921.0;1921.0;1684.0;1584.0;1584.0;1056.0 2 55.0551:[C]([C])([C])[C];104.058:[C]([C])[c][c][c][c]C#N;105.0438:[C]([C])[c]n[c][c]C#N;117.056:[C]([C])c([c][c][c]C#N)[n];118.0651:[C]([C])[c][c]c([C])[c]C#N;119.0737:[C]([C])([C])[C][C][c][c]C#N;120.0808:[C]([C])([C])[C][C][c][c]C#N;121.0842:[C]([C])([C])[C][C][c][c]C#N;148.0757:[C]([C])c1c([C])c([C])[c]c(n1)[O];169.0457:[C]([C])c1c([C][O])c([C])c(C#N)[c]n1;187.0885:[C]([C])c1c2[C]O[C][C]c2c(C#N)[c]n1;202.1223:[C]([C])c1c2[C]O[C]([C]c2[c][c]n1)[C]([C])[C];219.1489:[C]([C])c(c1[C]O[C]([C]c1[c]C#N)[C]([C])[C])[n];220.153:[C]([C])[c]c1[C]O[C]([C]c1c([C])[c][O])[C]([C])[C] 246.136827816 CNP0294924 C14H18N2O2 55.0551:[C4H8-H]+;104.058:[C7H5N]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H5N2]+;118.0651:[C8H7N]+H+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;148.0757:[C9H10NO]+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H16NO]+;219.1489:[C13H17N2O+H]+H+;220.153:[C14H18O2+H]+H+ UHFFFAOYSA ORKGLTGGQFVXJE 155.43678028605365 55.0551_10.4;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;148.0757_40.7;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 14 41 510 510_CNP0294924 0.3302258023011
0.3833240367452838 InChI=1S/C14H18N2O2/c1-13(2)9-14(7-8-18-13)15-11-6-4-3-5-10(11)12(17)16-14/h3-6,15H,7-9H2,1-2H3,(H,16,17) 808.0;1268.0;808.0;2034.0;653.0;708.0;1061.0;1158.0;2144.0;1170.0;918.0;970.0;1001.0;1506.0;1001.0;1101.0;1932.0 2 55.0551:[C]([C])([C])[C];85.0398:[c]([c]C(=[N])[O])[N];92.0584:[c]1[c][c][c]c([c]1)[N];95.0487:[C]1[C][C][C][C]([C])O1;104.058:[c]1[c][c]c([c][c]1)[C]=[N];105.0438:[c]1[c][c]c([c][c]1)[C][O];117.056:[c]1[c][c]c(c([c]1)[N])[C]=[N];141.067:[C]1[C][C]([C][C]([C])O1)N=[C][O];148.0757:[c]1[c][c]c([c][c]1)C(=N[C][C])[O];156.0889:[C]1[C]C([C][C]([C])O1)([N])N=[C][O];157.0963:[C]1[C]C([C][C]([C])O1)([N])N=[C][O];167.0698:[c]1[c]C(=N[C]([C]C([C])([C])[O])[N]1)[O];169.0457:[c]1[c][c]c2c([c]1)[N][C]([C][C][O])N=[C]2;187.0885:[c]1[c][c]c2c([c]1)[N]C([C][C])([C])N=C2[O];202.1223:[c]1[c][c]c2c([c]1)[N][C]([C][C]([C])[C])N=C2[O];219.1489:[c]1[c][c][c]c([c]1)[N]C2([C][C]OC([C])([C])[C]2)[N];220.153:[c]([c])c1c([c])C(=NC([C][C])([C][C]([C])[C])[N]1)[O] 246.136827816 CNP0402791 C14H18N2O2 55.0551:[C4H8-H]+;85.0398:[C3H2N2O+2H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H9O-2H]+;104.058:[C7H3N+2H]+H+;105.0438:[C7H5O]+;117.056:[C7H4N2]+H+;141.067:[C7H10NO2]+H+;148.0757:[C9H7NO+2H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA KKHARKNKHDMMSO 143.22719192700967 55.0551_10.4;85.0398_94.4;92.0584_15.0;95.0487_14.4;104.058_22.2;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 17 41 510 510_CNP0402791 0.3307938631756712
0.3167198397919403 InChI=1S/C12H15N5O/c1-13-10-5-4-8(7-15-10)11-16-12(18-17-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,13,15)/p+1 958.0;448.0;1873.0;2003.0;1058.0;1661.0;1420.0;2237.0;1320.0;2030.0;1936.0;1531.0;2030.0;1226.0;2252.0;1220.0 2 55.0551:[C]([C][C])[C];72.0802:[C]1[C][C][N][C]1;85.0398:[C]([C])(c([n])o)[N];92.0584:[c]([c][c][c])c=[N+][C];95.0487:c([c])([c][n])-c([n])[n];100.0758:[C]1[C][C][N][C]1[c]o;104.058:[c]([c]c([c])-[c])c=[N+][C];105.0438:[c]1[c]c([c]nc1=[N+])-[c];117.056:[c]([c]c([c])-[c][n])c=[N+][C];121.0842:[c]1[c]c([c]nc1=[N+][C])-[c];141.067:[c]([c]nc=[N+][C])-c([n])no;148.0757:[c]1[c]c([c]nc1=[N+][C])-c([n])[n];187.0885:[c]1[c]c([c]nc1=[N+][C])-c(n[c][C][C])[n];202.1223:[C]1[C][C][N][C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;219.1489:[C]([C][C])[C]c1nc(-c([c][c]c=[N+][C])[c])no1;220.153:[C]([C][C])[C]c(n[c]-c1[c][c]c(=[N+][C])n[c]1)o 246.13493655209 CNP0335121 C12H16N5O+ 55.0551:[C4H7]+;72.0802:[C4H8N+H]+H+;85.0398:[C3H4N2O]+H+;92.0584:[C6H7N-H]+;95.0487:[C4H3N3+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H7N-H]+;105.0438:[C6H5N2]+;117.056:[C7H7N2-2H]+;121.0842:[C7H8N2]+H+;141.067:[C5H6N4O+2H]+H+;148.0757:[C7H8N4]+;187.0885:[C10H11N4]+;202.1223:[C11H13N4]+H+;219.1489:[C12H14N3O+2H]+H+;220.153:[C12H15N3O+2H]+H+ UHFFFAOYSA OSRFUTMGRZUVGV 118.34085247076564 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;117.056_7.6;121.0842_98.1;141.067_9.3;148.0757_40.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 16 41 510 510_CNP0335121 0.3033498817684885
0.2864356404486654 InChI=1S/C12H15N5O/c1-17-7-9(13)5-10(17)12-15-11(16-18-12)8-3-2-4-14-6-8/h2-4,6,9-10H,5,7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2644.0;2546.0;2016.0;1220.0;1704.0;1531.0;2780.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c][c]n[c]c1-[c];95.0487:[c]([c]n[c])-c([n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c][c]n[c]c1-[c][n];117.056:[c]1[c][c]n[c]c1-[c]n[c];141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c][c]n[c]c1-c(n[c][C]([C])[N][C])[n];202.1223:[c]1[c][c]n[c]c1-[c]n[c][C]2[C][C]([C][N]2)[N+];219.1489:[c]1[c][c]n[c]c1-c(n[c][C]([C][C][N+])[N][C])[n];220.153:[c]([c][c])c([c])-[c]nc([C]1[C][C]([C]N1[C])[N+])o 246.13493655209 CNP0031154 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA LGDRUAKDYUZVPM 107.02530631163629 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0031154 0.29615073851502427
0.2864349614285224 InChI=1S/C12H15N5O/c1-17-7-9(13)6-10(17)12-15-11(16-18-12)8-2-4-14-5-3-8/h2-5,9-10H,6-7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2645.0;2546.0;2016.0;1220.0;1704.0;1531.0;2780.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c]c([c][c]n1)-[c];95.0487:[c]([c][c]-c([n])[n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c]c([c][c]n1)-[c][n];117.056:[c]1[c]c([c][c]n1)-[c]n[c];141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c]c([c][c]n1)-c(n[c][C]([C])[N][C])[n];202.1223:[c]1[c]c([c][c]n1)-[c]n[c][C]2[C][C]([C][N]2)[N+];219.1489:[c]1[c]c([c][c]n1)-c(n[c][C]([C][C][N+])[N][C])[n];220.153:[c][c]c([c][c])-[c]nc([C]1[C][C]([C]N1[C])[N+])o 246.13493655209 CNP0043558 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA UWBQXFGDMKZXGC 107.02505259900934 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0043558 0.2963985319331498
0.2864330079807684 InChI=1S/C12H15N5O/c1-17-7-8(13)6-10(17)12-15-11(16-18-12)9-4-2-3-5-14-9/h2-5,8,10H,6-7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2644.0;2546.0;2016.0;1220.0;1704.0;1531.0;2781.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c][c]c(-[c])n[c]1;95.0487:[c]([c])n[c]-c([n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c][c]c(-[c][n])n[c]1;117.056:[c]1[c][c]c(-[c]n[c])n[c]1;141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c][c]c(-c(n[c][C]([C])[N][C])[n])n[c]1;202.1223:[c]1[c][c]c(-[c]n[c][C]2[C][C]([C][N]2)[N+])n[c]1;219.1489:[c]1[c][c]c(-c(n[c][C]([C][C][N+])[N][C])[n])n[c]1;220.153:[c]([c][c][c]-[c]nc([C]1[C][C]([C]N1[C])[N+])o)[c] 246.13493655209 CNP0067386 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA GEBXCOICHYKVMG 107.02432270260432 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0067386 0.2956932346165542
0.0869261215016854 InChI=1S/C10H14N8/c1-17(2)9-13-7(5-11-15-9)8-6-12-16-10(14-8)18(3)4/h5-6H,1-4H3 1631.0;1469.0;1326.0;1326.0;1226.0 2 85.0398:[n]c(n[n])[N][C];95.0487:n([c])c([n])N([C])[C];100.0758:[n]c(n[n])N([C])[C];148.0757:[c]([c])-c1[c]nnc(n1)N([C])[C];220.153:c([c])(-c1[c]nnc(n1)N([C])[C])n[c]N([C])[C] 246.134142448 CNP0049769 C10H14N8 85.0398:[C2H3N4+H]+H+;95.0487:[C4H6N3-H]+;100.0758:[C3H6N4+H]+H+;148.0757:[C7H8N4]+;220.153:[C10H14N6+H]+H+ UHFFFAOYSA QBVXZJDSXSNBQG 32.479529312860514 85.0398_94.4;95.0487_14.4;100.0758_50.0;148.0757_40.7;220.153_25.9 5 41 510 510_CNP0049769 0.2461689402291632
1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) CCMSLIB00000211284 GENSLUDVKWKQMX 237 237_CCMSLIB00000211284 1.0
1.0 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) CCMSLIB00000850450 LSGOTAXPWMCUCK 308 308_CCMSLIB00000850450 1.0
1.0 InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3 CCMSLIB00005435769 NXDGLHJHHJJTSZ 354 354_CCMSLIB00005435769 1.0
1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) CCMSLIB00000211284 GENSLUDVKWKQMX 388 388_CCMSLIB00000211284 1.0
1.0 InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18) CCMSLIB00000211295 LMDVFSHGYANGRP 395 395_CCMSLIB00000211295 1.0
1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 397 397_CCMSLIB00000846242 1.0
1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 402 402_CCMSLIB00000846242 1.0
1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 411 411_CCMSLIB00000846242 1.0
1.0 InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19) CCMSLIB00000852168 IWIANZLCJVYEFX 441 441_CCMSLIB00000852168 1.0
1.0 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) CCMSLIB00000848810 RYFZBPVMVYTEKZ 445 445_CCMSLIB00000848810 1.0
1.0 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1 CCMSLIB00000211301 QZBUWPVZSXDWSB 447 447_CCMSLIB00000211301 1.0
1.0 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CCMSLIB00005883215 ZJTJUVIJVLLGSP 512 512_CCMSLIB00005883215 1.0
1.0 InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18) CCMSLIB00000211289 QPDMOMIYLJMOQJ 564 564_CCMSLIB00000211289 1.0
1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00000569935 MXJWRABVEGLYDG 661 661_CCMSLIB00000569935 1.0
1.0 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 CCMSLIB00010007728 MUMCCPUVOAUBAN 706 706_CCMSLIB00010007728 1.0
1.0 InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CCMSLIB00000077206 MRUAUOIMASANKQ 921 921_CCMSLIB00000077206 1.0
1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00005732498 MXJWRABVEGLYDG 973 973_CCMSLIB00005732498 1.0
1.0 InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 CCMSLIB00005726170 QGCUAFIULMNFPJ 1113 1113_CCMSLIB00005726170 1.0
1.0 InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1 CCMSLIB00004696257 RVGGCRQPGKFZDS 1342 1342_CCMSLIB00004696257 1.0
1.0 InChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32) 696.0;696.0;696.0;1349.0;708.0;1449.0;808.0;1549.0;1268.0;1168.0;1068.0;1113.0;1013.0;808.0;708.0;653.0;696.0;653.0;653.0;753.0 2 81.0699:[C]([C][C]=[C])[C]=[C];392.2259:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C])[O])=O)OC([C]=[C]1)=O)[O])[O];393.2283:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C])[O])=O)OC([C]=[C]1)=O)[O])[O];408.2184:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)[C]([C])[C]([C][O])[O];409.2209:[C](=[C])[C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[O];410.2346:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)[C]([C])[C]([C][O])[O];411.2392:[C](=[C])[C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[O];426.2328:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)[C]([C])[C]([C][O])[O];427.2355:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];428.2461:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];429.2512:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];444.2406:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C][C][C]([C]C(=[N])[O])[C])=O)OC([C]=[C]1)=O)[O])[O];445.243:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C][C][C]([C]C(=[N])[O])[C])=O)OC([C]=[C]1)=O)[O])[O];446.2571:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[C]=[C];447.2606:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[C]=[C];448.2528:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)OC([C]=[C]1)=O)[O])[O];462.2542:[C]([C][C]=[C])[C]=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[C]([C])[C][O];463.2492:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O];464.2674:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O];465.2729:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O] 491.251917144 CNP0254496 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H32O6]+;393.2283:[C22H32O6]+H+;408.2184:[C22H32O7]+;409.2209:[C21H31NO7]+;410.2346:[C22H32O7+H]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C22H33NO7+2H]+H+;427.2355:[C25H35NO5-2H]+;428.2461:[C25H35NO5-H]+;429.2512:[C25H35NO5]+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H37NO6-H]+;447.2606:[C25H37NO6]+;448.2528:[C25H36O7]+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA BCGQJEGLKJUGLG 1181.0281706080525 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 20 23 937 937_CNP0254496 1.0
0.9925173615100134 InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31) 1572.0;1920.0;2020.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0;448.0;1639.0;696.0;796.0;1639.0;2144.0 2 393.2283:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]n[c]c2[c])=O)[O])[C][C][C][O];409.2209:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]OC(c1[c]n[c]c1[c])=O)[C][C][C]([C]C(=O)[O])[O];411.2392:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]n[c][c]1)=O)[C][C][C]([C]C(=O)[O])[O];426.2328:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];427.2355:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];428.2461:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];429.2512:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];444.2406:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];445.243:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];446.2571:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];447.2606:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];448.2528:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C][C][O])[O];462.2542:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C]C(=O)[O])[O];463.2492:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C]C(=O)[O])[O];464.2674:[C]([C][C][C][C]([C])O[C]([C][O])O[C]([C])[C]OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C][C][O])[O];465.2729:[C]([C][C][C][C]([C])O[C][C]([C][C]([C][C])OC(c1[c]nc([c][c])c1[c])=O)[O])[C][C][C]([C]C(=O)[O])[O] 491.251917144 CNP0083082 C26H37NO8 393.2283:[C21H31NO6]+;409.2209:[C21H30NO7]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H33NO5-H]+;427.2355:[C25H33NO5]+;428.2461:[C25H33NO5]+H+;429.2512:[C25H33NO5+H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA QHLYWGFFZVVDPY 1172.190963760902 393.2283_59.7;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0083082 0.014015277994319631
0.9925173615100134 InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31) 1572.0;1920.0;2020.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0;448.0;1639.0;696.0;796.0;1639.0;2144.0 2 393.2283:[C]([C][C][C][C][C][O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]n[c]c2[c])=O)[O];409.2209:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]OC(c1[c]n[c]c1[c])=O;411.2392:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]n[c][c]1)=O;426.2328:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];427.2355:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];428.2461:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];429.2512:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];444.2406:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];445.243:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];446.2571:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];447.2606:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];448.2528:[C]([C][C][C][C][C]([C][C][O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;462.2542:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;463.2492:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;464.2674:[C]([C][C][C][C][C]([C][C][O])[O])[C][C][C]O[C]([C][O])O[C]([C])[C]OC(c1[c]nc2[c][c][c][c]c12)=O;465.2729:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C][C]([C][C]([C][C])OC(c1[c]nc([c][c])c1[c])=O)[O] 491.251917144 CNP0125443 C26H37NO8 393.2283:[C21H31NO6]+;409.2209:[C21H30NO7]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H33NO5-H]+;427.2355:[C25H33NO5]+;428.2461:[C25H33NO5]+H+;429.2512:[C25H33NO5+H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA KNUQGRSJUADXIR 1172.190963760902 393.2283_59.7;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0125443 0.014015277994319631
0.9364397676523876 InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(29)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)35-13(2)28/h14-19,21,30H,6-12H2,1-5H3 1449.0;1170.0;1201.0;1170.0;1349.0;1449.0;1280.0;1180.0;1080.0;1080.0;820.0;720.0;720.0;820.0;1256.0;720.0;696.0;696.0;796.0 2 81.0699:[C]([C])C([C])([C])[C];392.2259:[C]1[C][C](C23[C](C(C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6)[O])O[C])O[C]O4)=O)C1([C])[C])O[C];393.2283:[C]1[C][C](C23[C]4C(C5([C]2[N][C]C14[C])C6([C][C]([C][C]C3([C]6)[O])O[C])O[C]O5)=O)O[C];408.2184:[C]1[C][C](C23[C](C(C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6[O])[O])O[C])O[C]O4)=O)C1([C])[C])O[C];409.2209:[C]([C])[N][C]1[C]([C]([C][C])O[C])C2([C][C]3[C]([C]C4([C]2[C]3OC([C])=O)[C]1O[C]O4)O[C])[O];411.2392:[C]([C])[N][C]1[C]([C]([C][C])O[C])C2([C][C]3[C]([C]C4([C]2[C]3OC([C])=O)[C]1O[C]O4)O[C])[O];426.2328:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C][C]4[C]5[C]6OC([C])=O)O[C])=O)O[C];427.2355:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C][C]4[C]5[C]6OC([C])=O)O[C])=O)O[C];428.2461:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C][C]4[C]5[C]6OC([C])=O)O[C])=O)O[C];429.2512:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C][C]4[C]5[C]6OC([C])=O)O[C])=O)O[C];444.2406:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6OC([C])=O)[O])O[C])=O)O[C];445.243:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6OC([C])=O)[O])O[C])=O)O[C];446.2571:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6OC([C])=O)[O])O[C])=O)O[C];447.2606:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6OC([C])=O)[O])O[C])=O)O[C];448.2528:[C]([C])N1[C]C2([C])[C][C][C](C3([C]2)[C]1[C]4C5([C][C]([C]6[C][C]3[C]5[C]6OC([C])=O)O[C])O[C]O4)O[C];462.2542:[C]([C])N1[C]C2([C])[C][C][C](C34[C]2C([C]([C]31)C5([C][C]([C]6[C]C4([C]5[C]6OC([C])=O)[O])O[C])[O])=O)O[C];463.2492:[C]([C])N1[C]C2([C])[C][C][C](C3([C]2)[C]1[C]4C5([C][C]([C]6[C]C3([C]5[C]6OC([C])=O)[O])O[C])O[C]O4)O[C];464.2674:[C]([C])N1[C]C2([C])[C][C][C](C3([C]2)[C]1[C]4C5([C][C]([C]6[C]C3([C]5[C]6OC([C])=O)[O])O[C])O[C]O4)O[C];465.2729:[C]([C])N1[C]C2([C])[C][C][C](C3([C]2)[C]1[C]4C5([C][C]([C]6[C]C3([C]5[C]6OC([C])=O)[O])O[C])O[C]O4)O[C] 491.251917144 CNP0234885 C26H37NO8 81.0699:[C6H10-H]+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H28NO6+2H]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H31NO7]+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H34NO5-2H]+;427.2355:[C25H34NO5-H]+;428.2461:[C25H34NO5]+;429.2512:[C25H34NO5]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA JGUCDDHPUGUZEN 1105.961745675129 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 19 23 937 937_CNP0234885 0.013454087636492288
0.8972163355740047 InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 1349.0;1170.0;1201.0;1170.0;1244.0;1492.0;1280.0;1180.0;1080.0;1080.0;820.0;720.0;720.0;820.0;1616.0;696.0;796.0;1404.0;1504.0 2 81.0699:[C](=[C])C([C])([C])[C];392.2259:[C]1=[C][C](C23[C]([C]C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)C1([C])[C])O[C];393.2283:[C]1=[C][C](C23[C]C1([C])[C][N][C]2[C]4C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)O[C];408.2184:[C]1=[C][C](C23[C]([C](C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)[O])C1([C])[C])O[C];409.2209:C([C])(=O)O[C]1[C]2[C]([C])[C]N([C])[C]3[C]2C4([C][C]5[C]([C]C6([C]4[C]5O[C])C13O[C]O6)[O])[O];411.2392:[C]([C])N1[C][C]([C])[C][C](C2([C]1)C3([C][C]([C]4[C][C]([C]3[C]4O[C])[O])[O])O[C]O2)OC([C])=O;426.2328:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];427.2355:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];428.2461:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];429.2512:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];444.2406:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];445.243:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];446.2571:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];447.2606:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];448.2528:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C([C]31)([C]([C])[C]5[C]([C][C]C54[O])O[C])O[C])OC([C])=O)O[C];462.2542:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C5([C]31)C([C])([C]6[C]([C][C]C64[O])O[C])O[C]O5)OC([C])=O)O[C];463.2492:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C5([C]31)C([C])([C]6[C]([C][C]C64[O])O[C])O[C]O5)OC([C])=O)O[C];464.2674:[C]([C])N1[C]C2([C])[C]=[C][C](C3([C]2[C]([C]([C]31)O[C])OC([C])=O)C4([C][C]([C]([C])[O])[C]([C]4)O[C])[O])O[C];465.2729:[C]([C])N1[C]C2([C])[C]=[C][C](C3([C]2[C]([C]([C]31)O[C])OC([C])=O)C4([C][C]([C]([C])[O])[C]([C]4)O[C])[O])O[C] 491.2519171439999 CNP0424730 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H28NO6+2H]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H28NO7+2H]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H34NO5-2H]+;427.2355:[C25H34NO5-H]+;428.2461:[C25H34NO5]+;429.2512:[C25H34NO5]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA IWDNFYTUTCUHPW 1059.6377674426271 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 19 23 937 937_CNP0424730 0.013304782400170816
0.8714206859050861 InChI=1S/C29H34N2O5/c1-19-15-26(33)35-28-22-9-12-29(2,3)36-23(22)16-24(27(19)28)34-18-25(32)30-21-10-13-31(14-11-21)17-20-7-5-4-6-8-20/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,30,32)/p+1 1729.0;1056.0;1056.0;1056.0;1156.0;1256.0;1224.0;1168.0;1068.0;1168.0;1068.0;808.0;708.0;808.0;708.0;708.0;808.0 2 81.0699:[c]([c])c([c][c])[C];393.2283:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)[c][c]3)[O];408.2184:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];409.2209:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];410.2346:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];411.2392:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];427.2355:[C]1[C]c2c([c]c(c3c([C])[c]c(=O)oc23)O[C]C(=[N+][C]4[C][C]N([C][C]4)[C][c])[O])OC1([C])[C];428.2461:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c];429.2512:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c];444.2406:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o;445.243:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o;446.2571:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c])[O];447.2606:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c])[O];462.2542:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];463.2492:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];464.2674:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];465.2729:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O] 491.25404864009 CNP0333513 C29H35N2O5+ 81.0699:[C6H6+2H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H28N2O4]+;409.2209:[C24H28N2O4]+H+;410.2346:[C24H28N2O4+H]+H+;411.2392:[C24H28N2O4+2H]+H+;427.2355:[C24H30N2O5]+H+;428.2461:[C28H33N2O2-H]+;429.2512:[C28H33N2O2]+;444.2406:[C28H33N2O3-H]+;445.243:[C28H33N2O3]+;446.2571:[C28H35N2O3-H]+;447.2606:[C28H35N2O3]+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA ZXYDZMCYGIOPHW 1029.172378504498 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 17 23 937 937_CNP0333513 0.01346110473360432
0.8196111079071564 InChI=1S/C26H37NO8/c1-12-14-7-8-15-24-16-9-10-23(3,4)18(24)21(31)26(32,25(15,19(12)29)20(14)30)35-22(24)34-17(33-16)6-5-11-27-13(2)28/h14-18,20-22,30-32H,1,5-11H2,2-4H3,(H,27,28) 1392.0;1044.0;1144.0;1001.0;1101.0;1201.0;1392.0;1392.0;1592.0;1156.0;1056.0;1056.0;1156.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C]([C][C][C]=[C])[C];392.2259:[C]([C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];393.2283:[C]([C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];408.2184:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];409.2209:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];410.2346:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];411.2392:[C]([C][C]N=C([C])[O])[C]1O[C]([C])C23[C]([C])[C]([C][O])C([C]([C]2C([C])([C])[C])[O])([O])O[C]3O1;426.2328:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C]([C]([O])O[C](C23[C][C][C][C][C][O])O1)[O];427.2355:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C([C]C23[C](O1)O4)([C]=O)[C][O])[O])[O];444.2406:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];445.243:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];446.2571:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];447.2606:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];448.2528:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];462.2542:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]C(=[C])C5=O)C23[C](O1)O4)[O])[O];463.2492:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];464.2674:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];465.2729:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O] 491.251917144 CNP0152605 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H31O6]+H+;393.2283:[C22H31O6+H]+H+;408.2184:[C22H31O7]+H+;409.2209:[C22H31O7+H]+H+;410.2346:[C22H31O7+2H]+H+;411.2392:[C21H32NO7]+H+;426.2328:[C22H35NO7]+H+;427.2355:[C21H30NO8+2H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA OPMIIISEUNUWGG 967.983807381628 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0152605 0.012593540223131715
0.758274728101309 InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3 1224.0;2649.0;1834.0;1834.0;1834.0;1834.0;1224.0;1224.0;1324.0;2184.0;1596.0;1496.0;1396.0;710.0;753.0;653.0;653.0;753.0 2 81.0699:[C]([C])c([c])[c][c];392.2259:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C]c([c][c])[c])C(C3([C])c([c]2)[n])=O)=O;408.2184:[c]1[c][c][c]c([c]1)[C][C][C][N]C(C2([C])c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c([c][c])[c][c])=O;409.2209:[c]1[c][c][c]c([c]1)[C][C][C][N]C(C2([C])c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c([c][c])[c][c])=O;410.2346:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C][c][c][c])=O;411.2392:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C][c][c][c])=O;426.2328:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;427.2355:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;428.2461:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;429.2512:[C]([C])c1[c][c]c([c][c]1)[C][C]N2C([C]N([C][C][C]c3[c][c][c][c][c]3)C(C2([C])[c]n[c][c])=O)=O;445.243:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];446.2571:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];447.2606:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];448.2528:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C]c5[c][c][c][c][c]5)=O;462.2542:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;463.2492:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;464.2674:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;465.2729:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O 491.257277296 CNP0218777 C32H33N3O2 81.0699:[C6H8]+H+;392.2259:[C24H27N3O2+2H]+H+;408.2184:[C27H26N3O]+;409.2209:[C27H26N3O]+H+;410.2346:[C27H28N3O]+;411.2392:[C27H28N3O]+H+;426.2328:[C27H28N3O2]+;427.2355:[C27H28N3O2]+H+;428.2461:[C27H28N3O2+H]+H+;429.2512:[C27H30N3O2]+H+;445.243:[C31H33N3-2H]+;446.2571:[C31H33N3-H]+;447.2606:[C31H33N3]+;448.2528:[C30H31N3O-H]+;462.2542:[C31H33N3O-H]+;463.2492:[C31H33N3O]+;464.2674:[C31H33N3O]+H+;465.2729:[C31H33N3O+H]+H+ UHFFFAOYSA XYWSVNIUEPYGSY 895.5438149478073 81.0699_54.5;392.2259_207.6;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0218777 0.023377935374926873
0.7565113012933916 InChI=1S/C32H33N3O2/c1-22(16-17-23-10-4-2-5-11-23)34-21-30(36)35-28(19-18-24-12-6-3-7-13-24)31-26(20-29(35)32(34)37)25-14-8-9-15-27(25)33-31/h2-15,22,28-29,33H,16-21H2,1H3 1529.0;2649.0;2034.0;1934.0;1834.0;1834.0;1224.0;1224.0;1324.0;2184.0;1596.0;1496.0;1396.0;710.0;753.0;653.0;653.0;753.0 2 81.0699:[C]([C][C][C])[c][c];392.2259:[c]1[c][c][c]c([c]1)[C][C][C]2c([c][C][C]3C(N([C]C(N23)=O)[C]([C])[C][C]c([c][c])[c])=O)[n];408.2184:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;409.2209:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;410.2346:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;411.2392:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;426.2328:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;427.2355:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;428.2461:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;429.2512:[c]1[c][c][c]c([c]1)[C][C][C]([C])N2[C]C(N([C]([C][C]c3[c][c][c][c][c]3)[c]n[c][c])[C]([C])C2=O)=O;445.243:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;446.2571:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;447.2606:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;448.2528:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N]C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;462.2542:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;463.2492:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;464.2674:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;465.2729:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O 491.257277296 CNP0150523 C32H33N3O2 81.0699:[C6H9]+;392.2259:[C24H27N3O2+2H]+H+;408.2184:[C27H28N3O-2H]+;409.2209:[C27H28N3O-H]+;410.2346:[C27H28N3O]+;411.2392:[C27H28N3O]+H+;426.2328:[C27H28N3O2]+;427.2355:[C27H28N3O2]+H+;428.2461:[C27H28N3O2+H]+H+;429.2512:[C27H30N3O2]+H+;445.243:[C31H33N3-2H]+;446.2571:[C31H33N3-H]+;447.2606:[C31H33N3]+;448.2528:[C30H31N3O-H]+;462.2542:[C31H33N3O-H]+;463.2492:[C31H33N3O]+;464.2674:[C31H33N3O]+H+;465.2729:[C31H33N3O+H]+H+ UHFFFAOYSA FITVVARDQARDLR 893.4611582108514 81.0699_54.5;392.2259_207.6;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0150523 0.023579602840135126
0.7430818799484485 InChI=1S/C27H33N5O4/c1-17(33)19-7-9-22(10-8-19)28-26(35)30-23-11-12-24-20-13-18(15-32(24)25(23)34)14-31(16-20)27(36)29-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,29,36)(H2,28,30,35) 1670.0;1584.0;1144.0;1244.0;1224.0;1224.0;1406.0;1113.0;1013.0;1013.0;1113.0;1406.0;753.0;653.0;653.0;753.0 2 81.0699:[c]([c])[c][C]([C])[C];393.2283:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=[C][N]c([c])[c])[O];408.2184:[C]([C])[C]N=C(N1[C][C]2[C][C]([C]1)c3[c][c]c(c(n3[C]2)=O)N=C([N]c4[c][c][c][c][c]4)[O])[O];409.2209:[C]([C])[C]N=C(N1[C][C]2[C][C]([C]1)c3[c][c]c(c(n3[C]2)=O)N=C([N]c4[c][c][c][c][c]4)[O])[O];410.2346:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=C([N]c([c])[c])[O])[O];411.2392:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=C([N]c([c])[c])[O])[O];427.2355:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C]nc(c([c])N=C([N]c2[c][c]c([c][c]2)C([C])=O)[O])=O)[O];444.2406:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];445.243:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];446.2571:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];447.2606:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];448.2528:[C]([C])[C][C]([C][C])N=C(N1[C][C]([C][C]([C]1)[c][c][c][c]N=C([N]c2[c][c]c([c][c]2)C([C])=O)[O])[C])[O];462.2542:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];463.2492:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];464.2674:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];465.2729:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O] 491.253254536 CNP0382833 C27H33N5O4 81.0699:[C6H7+H]+H+;393.2283:[C22H26N5O2]+H+;408.2184:[C22H24N5O3+H]+H+;409.2209:[C22H24N5O3+2H]+H+;410.2346:[C22H28N5O3]+;411.2392:[C22H28N5O3]+H+;427.2355:[C22H27N5O4+H]+H+;444.2406:[C26H31N5O2-H]+;445.243:[C26H31N5O2]+;446.2571:[C26H31N5O2]+H+;447.2606:[C26H31N5O2+H]+H+;448.2528:[C26H33N4O3-H]+;462.2542:[C26H33N5O3-H]+;463.2492:[C26H33N5O3]+;464.2674:[C26H33N5O3]+H+;465.2729:[C26H33N5O3+H]+H+ UHFFFAOYSA KMZORYWEFWZNHX 877.6006332875085 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0382833 0.012841631559391433
0.7280188137989422 InChI=1S/C29H34N2O5/c1-30-22-12-10-19-16-26(34-3)28(35-4)29(36-5)27(19)20-11-13-23(24(32)17-21(20)22)31-15-14-18-8-6-7-9-25(18)33-2/h6-9,11,13,16-17,22,30H,10,12,14-15H2,1-5H3,(H,31,32)/p+1 1629.0;1224.0;1324.0;1224.0;1224.0;1324.0;1729.0;2548.0;2648.0;1103.0;1203.0;1303.0;796.0;696.0;696.0;796.0 2 81.0699:[c][c][c][c][C][C];393.2283:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c]c2=O)[C]([C][C][c]c3[c]O[C])[N+][C])c([c]1)O[C];408.2184:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];409.2209:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];410.2346:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];411.2392:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];427.2355:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+])=O)[N][C][C][c][c]O[C])O[C])O[C])O[C];428.2461:[C]1[C]c2[c]c(c(c(c2-[c]c([c]c([c][N][C][C][c]c([c])O[C])=O)[C]1[N+][C])O[C])O[C])O[C];429.2512:[C]1[C]c2[c]c(c(c(c2-[c]c([c]c([c][N][C][C][c]c([c])O[C])=O)[C]1[N+][C])O[C])O[C])O[C];444.2406:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;445.243:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;446.2571:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;462.2542:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];463.2492:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];464.2674:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];465.2729:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C] 491.25404864009 CNP0054581 C29H35N2O5+ 81.0699:[C6H7+H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H29N2O4-H]+;409.2209:[C24H29N2O4]+;410.2346:[C24H29N2O4]+H+;411.2392:[C24H29N2O4+H]+H+;427.2355:[C24H28N2O5+2H]+H+;428.2461:[C24H30N2O5+H]+H+;429.2512:[C24H30N2O5+2H]+H+;444.2406:[C28H31N2O3]+H+;445.243:[C28H31N2O3+H]+H+;446.2571:[C28H31N2O3+2H]+H+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA KMSVSSASDACYAY 859.810727829209 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0054581 0.012447753956333525
0.6790755506928119 InChI=1S/C20H37N5O9/c1-7(26)25-17-14(29)19(31-6-20(17,2)30)34-16-11(24)12(27)10(23)15(13(16)28)33-18-9(22)4-3-8(5-21)32-18/h3,9-19,27-30H,4-6,21-24H2,1-2H3,(H,25,26) 796.0;1592.0;808.0;1465.0;1856.0;1156.0;908.0;1416.0;1168.0;613.0;696.0;696.0;1616.0;1880.0 2 392.2259:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]O[C][C]([C])[O])[N])[O])[N];393.2283:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]([C][O])O[C][C]([C])[O])[O];408.2184:C([C])(=N[C]1[C]([C](O[C]C1([C])[O])O[C]2[C]([C]([C]([C]([C]2[O])O[C][C][N])[N])[O])[N])[O])[O];409.2209:[C]([C][N])O[C]([C][N])O[C]1[C]([C]([C]([C]([C]1[O])O[C]2[C]([C]C([C])([C]O2)[O])[O])[N])[O])[N];410.2346:[C]([C][N])O[C]([C]([C])[N])O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C][O])O[C][C]([C])[O])[N])[O])[N];444.2406:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]2[C]([C](C([C])([C]O2)[O])N=[C][C])[O])[O];445.243:[C]1[C]=[C]O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])N=[C][C])[O])[N])[O])[N];446.2571:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C][C]([C](C([C])([C])[O])N=C([C])[O])[O])[O];447.2606:[C]1[C]=[C]O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C][C]([C](C([C])([C])[O])N=C([C])[O])[O])[N])[O])[N];448.2528:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N])[O])[N])[O])[N];462.2542:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]2[C]([C](C([C])([C]O2)[O])N=C([C])[O])[O])[O];463.2492:[C][C]=C([C][N])O[C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]2[C]([C](C([C])([C]O2)[O])N=C([C])[O])[O])[N])[O])[N];464.2674:C([C])(=N[C]([C]([C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C][N])OC(=[C])[C][N])[N])[O])[N])[O])C([C])([C])[O])[O];465.2729:C([C])(=N[C]([C]([C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C]([C])[N])O[C][C][N])[N])[O])[N])[O])C([C])([C])[O])[O] 491.2591277640001 CNP0123714 C20H37N5O9 392.2259:[C16H30N4O7+H]+H+;393.2283:[C16H30N4O7+2H]+H+;408.2184:[C16H30N4O8+H]+H+;409.2209:[C16H30N4O8+2H]+H+;410.2346:[C16H31N4O8+2H]+H+;444.2406:[C19H32N5O7+H]+H+;445.243:[C19H30N4O8+2H]+H+;446.2571:[C19H35N5O7]+H+;447.2606:[C19H33N4O8+H]+H+;448.2528:[C18H33N5O8]+H+;462.2542:[C19H35N5O8]+H+;463.2492:[C19H34N4O9]+H+;464.2674:[C19H35N5O8+2H]+H+;465.2729:[C19H36N5O8+2H]+H+ UHFFFAOYSA ILPPOJOLHIYAMU 802.0073553393873 392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 14 23 937 937_CNP0123714 0.011648047918377612
0.6374302143358479 InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3 1449.0;1449.0;1056.0;1492.0;1392.0;1103.0;1203.0;1303.0;1439.0;1306.0;796.0;653.0;696.0;796.0 2 81.0699:[C]([C])C([C])([C])[C];392.2259:[C]1[C]C(C23[C]4[C][C][C]([C]C([C]4)(C([C]([C]2[C]1[C])OC([C])=O)([C]3)O[C])O[C])O[C])=O;393.2283:C([C])(=O)O[C]1[C]2[C]([C])[C][N][C]3[C]2[C]4[C][C]5[C]([C]C([C]4[C]5[O])(C13O[C])O[C])O[C];408.2184:[C]1[C]C([C]([C]2[C][C]3[C]([C][C]([C]2[C]3OC([C])=O)O[C])O[C])[C]([C]OC([C])=O)[C]1[C])=O;409.2209:C([C])(=O)O[C]1[C][C]([C]C2([C]1[C]([C])[C]3[C][C](C2([C]3[N][C])O[C])OC([C])=O)O[C])O[C];444.2406:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;445.243:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;446.2571:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;447.2606:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5O[C][C])(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];448.2528:[C]([C])C([C])([C])[C]1[C](C2([C][C]1[C]3[C][C]4[C]([C]C2([C]3[C]4OC([C])=O)O[C])O[C])O[C])OC([C])=O;462.2542:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];463.2492:[C]1[C]C(C23[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C([C]([C]2[C]1[C])OC([C])=O)([C]3)O[C])O[C])O[C])=O;464.2674:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];465.2729:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C] 491.251917144 CNP0231482 C26H37NO8 81.0699:[C6H10-H]+;392.2259:[C22H30O6+H]+H+;393.2283:[C21H30NO6]+H+;408.2184:[C22H30O7+H]+H+;409.2209:[C21H30NO7]+H+;444.2406:[C25H33NO6]+H+;445.243:[C25H33NO6+H]+H+;446.2571:[C25H33NO6+2H]+H+;447.2606:[C25H37NO6]+;448.2528:[C25H36O7]+;462.2542:[C25H37NO7-H]+;463.2492:[C25H34O8]+H+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA KHLANGIAWTYCRD 752.8230399273651 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 14 23 937 937_CNP0231482 0.011423349494715612
0.6267780492726519 InChI=1S/C29H34N2O5/c1-30-23-12-8-19-16-26(34-3)28(35-4)29(36-5)27(19)21-11-13-24(25(32)17-22(21)23)31-15-14-18-6-9-20(33-2)10-7-18/h6-7,9-11,13,16-17,23,30H,8,12,14-15H2,1-5H3,(H,31,32)/p+1 1629.0;1224.0;1324.0;1224.0;1224.0;1324.0;1103.0;1203.0;1303.0;796.0;696.0;696.0;796.0 2 81.0699:[c][c]c([c])[C][C];393.2283:[c]1[c]c([c][c]c1O[C])[C][C][N]c2[c][c]c-3c([c]c2=O)[C]([C][C][c]c3[c]O[C])[N+][C];408.2184:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];409.2209:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];410.2346:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];411.2392:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];444.2406:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];445.243:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];446.2571:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];462.2542:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];463.2492:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];464.2674:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];465.2729:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C] 491.25404864009 CNP0023437 C29H35N2O5+ 81.0699:[C6H7+H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H29N2O4-H]+;409.2209:[C24H29N2O4]+;410.2346:[C24H29N2O4]+H+;411.2392:[C24H29N2O4+H]+H+;444.2406:[C28H31N2O3]+H+;445.243:[C28H31N2O3+H]+H+;446.2571:[C28H31N2O3+2H]+H+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA PEKLFTYWSCSSPK 740.2425329097638 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;444.2406_856.3;445.243_311.4;446.2571_999.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 13 23 937 937_CNP0023437 0.01174450000098836
0.6261222259582969 InChI=1S/C26H37NO8/c1-6-27-11-23(4)8-7-17(30)25-15-9-14-16(33-5)10-24(31,18(15)19(14)34-12(2)28)26(32,22(25)27)21(20(23)25)35-13(3)29/h7-8,14-22,30-32H,6,9-11H2,1-5H3 1349.0;1170.0;1056.0;1170.0;1201.0;1492.0;920.0;1203.0;1303.0;1539.0;1639.0;696.0;796.0;1596.0;1903.0 2 81.0699:[C](=[C])C([C])([C])[C];392.2259:[C]1=[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5)(C([C]([C]2C1([C])[C])OC([C])=O)([C]3)[O])[O])O[C])[O];393.2283:[C]([C])N1[C][C]([C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5[O])[O])O[C])[O])OC([C])=O;408.2184:[C]1=[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5[O])(C([C]([C]2C1([C])[C])OC([C])=O)([C]3)[O])[O])O[C])[O];409.2209:C([C])(=O)O[C]1[C]2[C][C]3[C]1C([C][C]2O[C])(C4([C]([C]5[C]([C])[C][N][C]4[C]35)OC([C])=O)[O])[O];427.2355:[C]([C])N([C])[C]1[C]([C]2[C][C]3[C]([C]C([C]2[C]3OC([C])=O)(C1([C]OC([C])=O)[O])[O])O[C])[C][O];444.2406:[C]([C])N1[C]C2([C])[C]=[C][C]C34[C]5[C][C]6[C][C]C([C]5[C]6OC([C])=O)(C([C]([C]23)OC([C])=O)([C]41)[O])[O];445.243:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]5[C][C]6[C][C]C([C]5[C]6O[C][C])(C([C]([C]23)OC([C])=O)([C]41)[O])[O])[O];446.2571:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]5[C][C]6[C][C]C([C]5[C]6O[C][C])(C([C]([C]23)OC([C])=O)([C]41)[O])[O])[O];447.2606:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[O])OC([C])=O;448.2528:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[O])OC([C])=O;462.2542:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5OC([C])=O)[O])O[C])[O])OC([C])=O;463.2492:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5OC([C])=O)[O])O[C])[O])OC([C])=O;464.2674:[C]([C])[N][C]1C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C][C])(C1([C]([C]3[C]([C])[C]=[C][C]2[O])OC([C])=O)[O])[O])O[C];465.2729:[C]([C])N1[C]C([C])([C])[C]2[C](C3([C]1C2([C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[C][O])[O])OC([C])=O 491.251917144 CNP0425986 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H30NO6]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H28NO7+2H]+H+;427.2355:[C21H31NO8+H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H33NO6+H]+H+;446.2571:[C25H33NO6+2H]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA SHPKVSSYERRGNO 739.467987100569 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 15 23 937 937_CNP0425986 0.01144110554824614
0.5795817628671555 InChI=1S/C26H37NO8/c1-15(2)5-6-16-12-18(34-26-24(31)23(30)22(29)21(13-28)35-26)7-8-19(16)25(32)33-14-17-9-11-27-10-3-4-20(17)27/h5,7-8,12,17,20-24,26,28-31H,3-4,6,9-11,13-14H2,1-2H3 1224.0;2032.0;1473.0;1244.0;908.0;1068.0;1168.0;1268.0;1639.0;696.0;796.0;1573.0;2144.0 2 81.0699:[C]([C]=C([C])[C])[c];393.2283:[C]1[C][C]N2[C][C][C]([C]OC([c]c([C][C]=C([C])[C])[c][c]O[C]([C]([C][O])[O])[O])=O)[C]12;408.2184:[C]([C]=C([C])[C])c1[c]c([c][c]c1C(=O)O[C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];409.2209:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;444.2406:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]4[C]([C]([C][C]O4)[O])[O])=O)[C]12;445.243:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;446.2571:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;447.2606:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;448.2528:[C]1[C][C]N2[C][C][C]([C]O[C]c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])[C]12;462.2542:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;463.2492:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;464.2674:[C]([C])[C]1[C]([C][C][N]1)[C]OC(c2[c][c]c([c]c2[C][C]=C([C])[C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])=O;465.2729:[C]1[C][C]N2[C][C][C]([C]OC(c([c])c([C][C]=C([C])[C])[c][c]O[C][C]([C]([C]([C][C][O])[O])[O])[O])=O)[C]12 491.2519171439999 CNP0273441 C26H37NO8 81.0699:[C6H9]+;393.2283:[C21H29NO6+H]+H+;408.2184:[C22H30O7+H]+H+;409.2209:[C21H28NO7+2H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA VCYIZTXDRDLDER 684.5023891167866 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 13 23 937 937_CNP0273441 0.011268398108834043
0.5543023463064436 InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3 1224.0;1268.0;1430.0;696.0;610.0;2032.0;1616.0;1244.0;2144.0;908.0;1068.0;1168.0 2 81.0699:[C]([C]=C([C])[C])[c];393.2283:[C]([C]=C([C])[C])c([c][c]C(=O)O[C]1[C][C]2[C][C][C]([C]1)N2[C])[c]O[C]([C]([C][O])[O])[O];409.2209:[C]1[C][C]2[C][C]([C][C]1N2[C])OC(c3[c][c]c(c([C])[c]3)O[C]([C]([C][O])[O])O[C][C][O])=O;444.2406:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]2[C]([C]([C][C]O2)[O])[O])C(=O)O[C]3[C][C]4[C][C][C]([C]3)N4[C];445.243:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];446.2571:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];447.2606:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];448.2528:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C][C][O])[O])[O])[O])C(=O)O[C]2[C][C][C][C][C][C]2;462.2542:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C][O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];463.2492:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C(=O)O[C]3[C][C][C][C][C][C]3;464.2674:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C][C][O])[O])[O])[O])C(=O)O[C]2[C][C]N([C])[C]([C])[C]2;465.2729:[C]([C]=C([C])[C])c([c][c]C(=O)O[C]1[C][C]2[C][C][C]([C]1)N2[C])c([c])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 491.2519171439999 CNP0210959 C26H37NO8 81.0699:[C6H9]+;393.2283:[C21H29NO6+H]+H+;409.2209:[C21H28NO7+2H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H34O7+H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H34O8]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA OHCQINPQLKQWBV 654.6466860220502 81.0699_54.5;393.2283_59.7;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 12 23 937 937_CNP0210959 0.011070119659532793
0.5436809472972997 InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3 1280.0;1639.0;696.0;796.0;2032.0;1573.0;2020.0;2144.0;920.0;1080.0;1180.0 2 393.2283:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C][c][c]c([c]O[C][C]([C][O])[O])O[C])=O;409.2209:[C]1[C][C]N([C])[C]([C])[C]1[C]OC([C]=[C][c][c][c][c]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])=O;444.2406:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C]4[C]([C]([C][C]([C])O4)[O])[O])=O;445.243:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;446.2571:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;447.2606:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;448.2528:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]O[C][C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C];462.2542:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C])=O;463.2492:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C])=O;464.2674:[C][C][C][C]1[C]([C][C][C][N]1)[C]OC([C]=[C]c2[c][c]c(c([c]2)O[C])O[C][C]([C]([C]([C][C])[O])[O])[O])=O;465.2729:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C][c][c]c(c([c])O[C][C]([C]([C]([C][C])[O])[O])[O])O[C])=O 491.2519171439999 CNP0219172 C26H37NO8 393.2283:[C21H29NO6+H]+H+;409.2209:[C21H29NO7+H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA QVWPBWPQLTYKFZ 642.1025145809828 393.2283_59.7;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 11 23 937 937_CNP0219172 0.010934666643839613
1.0 InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3 958.0;653.0;2077.0;1570.0;1260.0;1834.0;753.0;796.0;1529.0;1834.0;2184.0;1772.0;1148.0;1048.0;1048.0;1977.0;2077.0;405.0;305.0;305.0;405.0;753.0;653.0;653.0;753.0;2285.0;1324.0 2 169.1016:[C]([C])[N][C][C][C]N([C][C]=O)[C]=O;199.147:[C]([C])N([C][C])[C][C][C]N([C][C]=O)[C]=O;209.133:[c]1[c][c]c2c([C])c([C]c([c][c][c])[c])nc2[c]1;212.153:[C]([C])N([C][C])[C][C][C]N([C][C]=O)C([C])=O;248.0954:[c]1[c][c]c2c([C])c([C]c3[c][c][c]c([c]3)N=O)nc2[c]1;262.1086:[c]1[c][c]c2c3[C][C]([C]=O)[N][C](c([c][c][c])[c])c3nc2[c]1;266.106:[c]1[c][c]c2c([C])c([C]c3[c][c][c]c([c]3)N(=O)=O)nc2[c]1;280.1219:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O;389.1993:[C]([C])[N][C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c([c][c])[c])C1=O)=O;389.2448:[C]([C])N([C][C])[C][C][C][N]C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c([c][c][c])[c])[N]1)=O;424.2162:[C]([C])N([C][C])[C][C][C]N1[C]C(N([C]([C][c][c][c][c])C1=O)[C]c2[c][c][c]c([c]2)N(=O)=O)=O;425.2159:[C]([C])N([C])[C][C][C]N1[C]C(N2[C]([C]c3[c][c]nc3[C]2c4[c][c][c]c([c]4)N(=O)=O)C1=O)=O;426.2308:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;427.2334:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;428.2715:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;437.2523:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2[c]c([c][c])nc2[C](c3[c][c][c]c([c]3)N(=O)=O)[N]1)=O;438.2526:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2[c]c([c][c])nc2[C](c3[c][c][c]c([c]3)N(=O)=O)[N]1)=O;442.2257:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;443.2314:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;444.2425:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;445.2457:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;460.2364:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;461.24:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;462.2525:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;463.2552:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;464.2569:[C]([C])N([C][C])[C][C][C]N1[C]C(N([C]([C][c]c([c][c])[c][c][c])C1=O)[C]c2[c][c][c]c([c]2)N(=O)=O)=O;478.2497:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c([c])c([c][c])nc3[C]2c4[c][c][c]c([c]4)N(=O)=O)C1=O)=O 489.237604472 CNP0374437 C27H31N5O4 169.1016:[C8H13N2O2]+;199.147:[C10H18N2O2]+H+;209.133:[C15H12N+2H]+H+;212.153:[C11H19N2O2]+H+;248.0954:[C16H12N2O]+;262.1086:[C17H13N2O]+H+;266.106:[C16H12N2O2+H]+H+;280.1219:[C16H15N3O2-H]+;389.1993:[C23H25N4O2]+;389.2448:[C24H29N4O]+;424.2162:[C23H28N4O4]+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C27H31N4O-H]+;427.2334:[C27H31N4O]+;428.2715:[C27H31N4O]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C27H31N4O2-H]+;443.2314:[C27H31N4O2]+;444.2425:[C27H31N4O2]+H+;445.2457:[C27H31N4O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA IIIFDCYKXMYQHI 1324.406060760782 169.1016_44.3;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 27 42 755 755_CNP0374437 1.0
0.9390135138841784 InChI=1S/C25H35N3O7/c1-25(2,3)35-24(34)26-19(13-16-7-5-4-6-8-16)22(31)27-11-9-17(10-12-27)21(30)28-15-18(29)14-20(28)23(32)33/h4-8,17-20,29H,9-15H2,1-3H3,(H,26,34)(H,32,33) 448.0;696.0;796.0;958.0;1596.0;853.0;2167.0;1672.0;1324.0;1158.0;713.0;753.0;1584.0;1684.0;808.0;708.0;708.0;808.0;2167.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C][C][N]1)C([N][C][C][O])=O;199.147:[C]1[C][C]([C][C][N]1)C(N2[C][C]([C][C]2)[O])=O;209.133:[c]([c])c([c][c])[C][C]N=C([O])OC([C])([C])[C];280.1219:[C]1[C][C]([C][C]N1C([C]N=C([O])OC([C])([C])[C])=O)C([N])=O;389.1993:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3C(=O)[O])[O])=O)=O)[N];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C([N][C])=O)=O)N=C([O])OC([C])([C])[C];406.2058:[C]1[C][C]([C][C]N1C([C]([C][c])N=C([O])OC([C])([C])[C])=O)C(N2[C][C][C][C]2C(=O)[O])=O;408.2197:[C]1[C][C]([C][C]N1C([C]([C][c])N=C([O])OC([C])([C])[C])=O)C(N2[C][C][C][C]2C(=O)[O])=O;424.2162:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];425.2159:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];426.2308:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];437.2523:[c]([c])[c][C][C](C(N1[C][C][C]([C][C]1)[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];442.2257:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N([C])[C]([C])C(=O)[O])=O)=O)N=C([O])OC([C])([C])[C];461.24:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N([C])[C]([C])C(=O)[O])=O)=O)N=C([O])OC([C])([C])[C];462.2525:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]([C])[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];463.2552:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];478.2497:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(N2[C][C]([C][C]2C(=O)[O])[O])=O)=O)N=C([O])OC([C])([C])[C] 489.24750046 CNP0245097 C25H35N3O7 169.1016:[C8H13N2O2]+;199.147:[C10H16N2O2+2H]+H+;209.133:[C12H17NO2+H]+H+;280.1219:[C13H20N3O4-2H]+;389.1993:[C20H25N3O5+H]+H+;389.2448:[C21H29N3O4+H]+H+;406.2058:[C20H28N3O6]+;408.2197:[C20H28N3O6+H]+H+;424.2162:[C24H31N3O4-H]+;425.2159:[C24H31N3O4]+;426.2308:[C24H31N3O4]+H+;427.2334:[C24H31N3O4+H]+H+;437.2523:[C22H32N3O6+2H]+H+;442.2257:[C24H33N3O5-H]+;443.2314:[C24H33N3O5]+;444.2425:[C24H33N3O5]+H+;445.2457:[C24H33N3O5+H]+H+;460.2364:[C24H33N3O6]+H+;461.24:[C24H33N3O6+H]+H+;462.2525:[C24H33N3O6+2H]+H+;463.2552:[C24H34N3O6+2H]+H+;478.2497:[C24H34N3O7+H]+H+ UHFFFAOYSA MZWCHXAPOWUCGY 1243.6351889244847 169.1016_44.3;199.147_47.4;209.133_49.4;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 22 42 755 755_CNP0245097 0.015546003799574402
0.9260339081686026 InChI=1S/C24H34N4O7/c1-15(19(30)27-17(20(31)32)14-18(25)29)26-21(33)24(16-8-6-5-7-9-16)10-12-28(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H2,25,29)(H,26,33)(H,27,30)(H,31,32)/p-1 448.0;808.0;1596.0;908.0;1223.0;1213.0;1784.0;1572.0;1324.0;1044.0;896.0;1101.0;1572.0;808.0;708.0;708.0;808.0;1784.0;448.0;348.0;348.0 2 116.1062:C([C])([C])([C])O[C][N][C];175.1125:[c]1[c][c][c]c([c]1)C([C][C])([C][C])[C][O];209.133:[C]1[C][C]([C][C]N1C(=O)OC([C])([C])[C])[c][c];262.1086:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O];389.2448:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C])[O])[O];406.2058:[c]1[c][c][c]c([c]1)[C]([C][C][N]C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O];408.2197:[c]([c])[c]C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C])C(=O)[O])[O])[O];424.2162:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];425.2159:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];426.2308:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];427.2334:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C][C]=[N])[O])[O];437.2523:[c]([c])[c]C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];442.2257:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];443.2314:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];444.2425:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];445.2457:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];460.2364:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];461.24:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];462.2525:[c]1[c][c][c]c([c]1)C([C])([C][C][N]C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];463.2552:[c]([c])c([c][c])C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];478.2497:[c]([c])c([c][c])C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C]C(=[N])[O-])C(=O)[O])[O])[O] 489.23547297591 CNP0046723 C24H33N4O7- 116.1062:[C6H11NO+2H]+H+;175.1125:[C12H14O]+H+;209.133:[C12H18NO2]+H+;262.1086:[C13H13N2O4]+H+;389.2448:[C21H28N3O4+2H]+H+;406.2058:[C20H26N3O6+H]+H+;408.2197:[C20H29N3O6]+H+;424.2162:[C23H29N4O4-H]+;425.2159:[C23H29N4O4]+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H32N4O4-H]+;437.2523:[C21H30N4O6+2H]+H+;442.2257:[C23H31N4O5-H]+;443.2314:[C23H31N4O5]+;444.2425:[C23H31N4O5]+H+;445.2457:[C23H31N4O5+H]+H+;460.2364:[C23H30N4O6+H]+H+;461.24:[C23H30N4O6+2H]+H+;462.2525:[C23H31N4O6+2H]+H+;463.2552:[C23H32N4O6+2H]+H+;478.2497:[C23H32N4O7+H]+H+ UHFFFAOYSA VFQVKZJYLTZUFI 1226.4449204484908 116.1062_41.2;175.1125_63.9;209.133_49.4;262.1086_44.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 21 42 755 755_CNP0046723 0.015657309240022663
0.9095141447882276 InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-18(13-16-7-5-4-6-8-16)22(33)28-11-9-17(10-12-28)21(32)26-14-19(29)25-15-20(30)31/h4-8,17-18H,9-15H2,1-3H3,(H,25,29)(H,26,32)(H,27,34)(H,30,31)/p-1 448.0;808.0;696.0;908.0;1213.0;1784.0;1672.0;1324.0;1266.0;348.0;1629.0;808.0;708.0;708.0;808.0;1784.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C][C]N1[C]=O)C(=N[C])[O];209.133:[c]([c])c([c][c])[C][C]N=C([O])OC([C])([C])[C];389.1993:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]C(=N[C][C][O-])[O])=O)N=C([O])OC([C])([C])[C];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C])[O])=O)N=C([O])OC([C])([C])[C];406.2058:[c]([c])c([c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C]C(=[N])[O-])[O])=O)N=C([O])OC([C])([C])[C];424.2162:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];425.2159:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];426.2308:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C])[O])=O)N=C([O])OC([C])([C])[C];437.2523:[c]([c])[c][C][C](C(N1[C][C][C]([C][C]1)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];442.2257:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])O[C]([C])[C];461.24:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])O[C]([C])[C];462.2525:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]([C])C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];463.2552:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];478.2497:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C]C(=N[C]C(=O)[O])[O-])[O])=O)N=C([O])OC([C])([C])[C] 489.23547297591 CNP0058305 C24H33N4O7- 169.1016:[C8H12N2O2]+H+;209.133:[C12H17NO2+H]+H+;389.1993:[C20H26N3O5]+H+;389.2448:[C21H30N3O4]+H+;406.2058:[C20H28N4O5+H]+H+;424.2162:[C23H29N4O4-H]+;425.2159:[C23H29N4O4]+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H32N4O4-H]+;437.2523:[C21H30N4O6+2H]+H+;442.2257:[C23H31N4O5-H]+;443.2314:[C23H31N4O5]+;444.2425:[C23H31N4O5]+H+;445.2457:[C23H31N4O5+H]+H+;460.2364:[C23H30N4O6+H]+H+;461.24:[C23H30N4O6+2H]+H+;462.2525:[C23H31N4O6+2H]+H+;463.2552:[C23H32N4O6+2H]+H+;478.2497:[C23H32N4O7+H]+H+ UHFFFAOYSA WXHRMUBSUUEUCI 1204.566045705188 169.1016_44.3;209.133_49.4;389.1993_43.3;389.2448_45.3;406.2058_123.6;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 19 42 755 755_CNP0058305 0.015424641316652853
0.8681907300887998 InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33) 753.0;1001.0;1058.0;1572.0;1772.0;1572.0;1672.0;908.0;1070.0;1070.0;1201.0;1877.0;1834.0;1224.0;1877.0;1977.0;1934.0;2077.0;1113.0;1013.0;1013.0;1113.0;753.0;653.0;653.0;753.0;1570.0;1324.0 2 169.1016:[C]([C])([C])[C]1C([N][C]([C]([C])[O])[N]1)=O;175.1125:[c]1[c][c][c]c([c]1)[N][C][N][C][C]([C])[C];199.147:[C]([C])([C])[C]1C([N][C](C([C])([C][C])[O])[N]1)=O;209.133:[c]([c])[c]N1C([C]([C]([C])[C])[N][C]1[C]([C])[O])=O;212.153:[C]([C])([C])[C]1C(N([c][c])[C](C([C])([C])[O])[N]1)=O;248.0954:[C]1([C])c2n[c]c([c])c(n2[C]([C][C]([C])[O])C(=N1)[O])=O;262.1086:[c]([c])c1[c]c(n2[C]([C][C]([C])[O])C(=N[C]([C])c2n1)[O])=O;266.106:[c]1[c][c]c2c([c]1)nc3[C]([C])N=[C][C]([C][C]([C])[O])n3c2=O;280.1219:[c]1[c][c]c2c([c]1)nc3[C]([C])N=[C][C]([C]C([C])([C])[O])n3c2=O;389.1993:[c]1[c][c][c]c([c]1)[N][C](C([C])([C][C]2[C]=N[C]([C])c3nc4[c][c][c][c]c4c(n23)=O)[O])[N];406.2058:[c]1[c][c][c]c([c]1)N2C([C][N][C]2C([C])([C][C]n3c([C][C])nc4[c][c][c][c]c4c3=O)[O])=O;408.2197:[c]1[c][c]c2c([c]1)nc([C][C])n([C][C]C([C])([C]3[N][C]([C]([C])[C])C(N3[c][c][c])=O)[O])c2=O;424.2162:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=[N])[O])nc([c][c][c][c][c])=O)[O])=O;425.2159:[c]1[c][c]c2c([c]1)nc3[C]([C])N=C([C]([C]C([C])([C]4[N][C]([C]([C])[C])C(N4[c])=O)[O])n3c2=O)[O];426.2308:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=N[C][C])[O])nc([c][c][c])=O)[O])=O;427.2334:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=N[C][C])[O])nc([c][c][c])=O)[O])=O;437.2523:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]C(=N[C]([C])[c]n[c][c][c][c][c])[O])[O])=O;438.2526:[c]1[c][c][c]c([c]1)nc2[C]([C])N=C([C]([C]C([C])([C]3[N][C]([C]([C])[C])C(N3c([c][c])[c])=O)[O])n2)[O];442.2257:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;443.2314:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;444.2425:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;445.2457:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;460.2364:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;461.24:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;462.2525:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;463.2552:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;464.2569:[c]([c])[c]c([c][c])N1C([C]([C]([C])[C])[N][C]1C([C])([C][C](C(=N[C][C])[O])nc(c2[c][c][c][c][c]2)=O)[O])=O;478.2497:[c]1[c][c]c2c([c]1)nc3[C]([C])N=C([C]([C]C([C])([C]4[N][C]([C]([C])[C])C(N4c([c][c])[c][c])=O)[O])n3c2=O)[O] 489.237604472 CNP0305405 C27H31N5O4 169.1016:[C8H14N2O2-H]+;175.1125:[C11H15N2]+;199.147:[C10H17N2O2+H]+H+;209.133:[C11H16N2O2]+H+;212.153:[C11H17N2O2+2H]+H+;248.0954:[C12H13N3O3]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C16H15N3O2-H]+;389.1993:[C22H21N5O2+H]+H+;406.2058:[C23H23N4O3+2H]+H+;408.2197:[C23H27N4O3]+H+;424.2162:[C23H27N4O4]+H+;425.2159:[C22H26N5O4]+H+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H29N4O4+H]+H+;437.2523:[C25H31N4O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H31N4O4]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA PZCYVUJYVOAEFM 1149.8370648259347 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 28 42 755 755_CNP0305405 0.01496700500842443
0.8549108658828296 InChI=1S/C27H31N5O4/c1-27-23-18(20-16-17(36-4)10-11-21(20)29-23)12-15-31(27)26(35)32(25(27)34)22-9-6-5-8-19(22)24(33)28-13-7-14-30(2)3/h5-6,8-11,16,29H,7,12-15H2,1-4H3,(H,28,33) 1070.0;710.0;610.0;610.0;1584.0;710.0;2285.0;1324.0;1977.0;1058.0;1248.0;1672.0;1584.0;1158.0;1834.0;2184.0;1729.0;2284.0;2648.0;1934.0;2034.0;920.0;970.0;970.0 2 175.1125:[c]([c][c][c][C]=N[C][C][C]N([C])[C])[c];248.0954:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])N([C]=O)[C]=O;262.1086:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C][C][C][N][C])[O];266.106:[c]1[c]c([c]c2c3[C][C]N4C([N][C]C4([C])c3nc12)=O)O[C];280.1219:[c]1[c][c][c]c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)[c][c]n4)=O;389.1993:[c]1[c][c]c(c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)[c][c]n4)=O)[C]=N[C][C][C]N([C])[C];406.2058:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C])[O];408.2197:[c]1[c][c]c(c([c]1)[N]C([C]([C])[c]nc2[c][c]c([c][c]2)O[C])=O)C(=N[C][C][C]N([C])[C])[O];424.2162:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C][c][c][c][c]O[C])C2=O)=O)C(=N[C][C][C]N([C])[C])[O];425.2159:[c]1[c]c([c]c2c3[C][C]N4C(N([c][c]C(=N[C][C][C][N][C])[O])C(C4([C])c3nc12)=O)=O)O[C];426.2308:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C][c][c][c][c]O[C])C2=O)=O)C(=N[C][C][C]N([C])[C])[O];427.2334:[C]([C][C]N([C])[C])N=C([c][c]N1C(C2([C])c3c([C][C]N2C1=O)c([c][c]O[C])c([c])n3)=O)[O];437.2523:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])[N]C(C1([C])c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])=O;438.2526:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])[N]C(C1([C])c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])=O;442.2257:[c]1[c][c]c(c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)c5[c][c][c][c]c5n4)=O)[C]=N[C][C][C]N([C])[C];443.2314:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];444.2425:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];445.2457:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];460.2364:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];461.24:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];462.2525:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];463.2552:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];464.2569:[c]([c])c(c([c][c])N1C([C]([C])N([C][C][c]c2[c]c([c][c][c]2)O[C])C1=O)=O)C(=N[C][C][C]N([C])[C])[O];478.2497:[c]([c])c(c([c])C(=N[C][C][C]N([C])[C])[O])N1C(C2([C])c3c([C][C]N2C1=O)c4[c]c([c][c]c4n3)O[C])=O 489.237604472 CNP0239419 C27H31N5O4 175.1125:[C11H15N2]+;248.0954:[C12H15N3O3-H]+;262.1086:[C13H14N3O3+H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C16H12N3O2+H]+H+;389.1993:[C22H23N5O2]+;406.2058:[C23H23N4O3+2H]+H+;408.2197:[C23H27N4O3]+H+;424.2162:[C23H28N4O4]+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C23H28N4O4+H]+H+;427.2334:[C22H26N5O4+2H]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H25N5O2+2H]+H+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA XIECZEJRQIYTDX 1132.2491321854675 175.1125_63.9;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 24 42 755 755_CNP0239419 0.014924274307688978
0.8228053775148532 InChI=1S/C26H35NO8/c1-11-4-6-15-17-9-14-10-25(15,35-12(2)28)23-20(24(33)34-3)22(32)19-16(26(14,23)27(11)17)7-5-13(21(19)31)8-18(29)30/h11,13-17,19,21-22,31-32H,4-10H2,1-3H3,(H,29,30) 448.0;696.0;796.0;1449.0;1639.0;1349.0;1406.0;1349.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C])[N][C][C]1[C]OC([C])=O;209.133:[C]([C])([C])[N][C]1[C][C][C][C]([C]1[C])OC([C])=O;424.2162:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;425.2159:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;426.2308:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;427.2334:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;442.2257:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;443.2314:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;444.2425:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;445.2457:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;460.2364:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C][C]([C][C][C][C]C(=O)[O])C452)[O])C(=O)O[C])OC([C])=O;461.24:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C][C]([C][C][C][C]C(=O)[O])C452)[O])C(=O)O[C])OC([C])=O;462.2525:[C]1[C][C]([C]C(=O)[O])[C]([C]2[C]1C34[C]5[C][C]([C]([C])C([C]5)(C3=C([C]2[O])C(=O)O[C])O[C][C])N4[C][C])[O];464.2569:[C]([C][C][C])[C]C1([C][C]([C])[C]2[C]3[C][C][C]([C]C(=O)[O])[C]([C]3[C](C(=C12)C(=O)O[C])[O])[O])OC([C])=O;478.2497:[C]1[C][C]([C])[N][C]2[C][C][C]C([C]12)([C]=C([C]([C]3[C][C][C][C]([C]C(=O)[O])[C]3[O])[O])C(=O)O[C])OC([C])=O 489.2362670799999 CNP0251542 C26H35NO8 169.1016:[C9H13NO2+H]+H+;209.133:[C12H18NO2]+H+;424.2162:[C25H31NO5-H]+;425.2159:[C25H31NO5]+;426.2308:[C25H31NO5]+H+;427.2334:[C25H31NO5+H]+H+;442.2257:[C25H33NO6-H]+;443.2314:[C25H33NO6]+;444.2425:[C25H33NO6]+H+;445.2457:[C25H33NO6+H]+H+;460.2364:[C25H33NO7]+H+;461.24:[C25H33NO7+H]+H+;462.2525:[C25H33NO7+2H]+H+;464.2569:[C25H34O8+H]+H+;478.2497:[C25H35NO8]+H+ UHFFFAOYSA VXFGCZJFDBECBO 1089.7284288072349 169.1016_44.3;209.133_49.4;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;464.2569_44.3;478.2497_123.6 15 42 755 755_CNP0251542 0.016939801827663522
0.8126541802070381 InChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)30-22(15-18-16-31(4)23-12-8-6-9-19(18)23)24(33)28-13-14-32-17-29-21-11-7-5-10-20(21)25(32)34/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,33)(H,30,35) 1113.0;753.0;653.0;1573.0;653.0;853.0;753.0;1673.0;710.0;1018.0;865.0;1730.0;2285.0;713.0;1834.0;1729.0;2034.0;2241.0;1977.0;2077.0;1113.0;1013.0;1013.0 2 169.1016:[c]([C][C]N=C([O])OC([C])([C])[C])[c];175.1125:C([C]N=C([O])OC([C])([C])[C])(=[N])[O];199.147:[c]([C][C]N=C([O])OC([C])([C])[C])[c]n[C];262.1086:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])[O])[c]n([C])c2[c]1;266.106:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C][C][c][c])[O])c2=O;280.1219:[C]([C]N=C([C]([C][c])N=C([O])OC([C])([C])[C])[O])n([c])c=O;389.1993:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C]([C]c3[c]n([C])c4[c][c][c][c]c34)[N])[O])c2=O;424.2162:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])[c]c2[c])N=C([O])OC([C])([C])[C])[O])=O;425.2159:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C]([C]c3[c]n[c][c]3)N=C([O])OC([C])([C])[C])[O])c2=O;426.2308:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])[c]c2[c])N=C([O])OC([C])([C])[C])[O])=O;427.2334:[c]1[c][c]c2c([C][C](C(=N[C][C]n([c][n])c([c])=O)[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;437.2523:[c]1[c][c]c2c([C][C](C(=N[C][C]n[c]nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;438.2526:[c]1[c][c]c2c([C][C](C(=N[C][C]n[c]nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;442.2257:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];461.24:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];462.2525:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];463.2552:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];464.2569:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O])=O;478.2497:[c]1[c][c]c(c([c]1)[n])c(n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O])=O 489.237604472 CNP0404180 C27H31N5O4 169.1016:[C9H14NO2]+H+;175.1125:[C7H12N2O3+2H]+H+;199.147:[C10H17N2O2+H]+H+;262.1086:[C13H13N3O3+2H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C13H19N3O4-H]+;389.1993:[C22H21N5O2+H]+H+;424.2162:[C23H27N4O4]+H+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C23H27N4O4+2H]+H+;427.2334:[C22H27N5O4+H]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA RKGMXCVBWZYQJE 1076.284121568786 169.1016_44.3;175.1125_63.9;199.147_47.4;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0404180 0.014386271565390848
0.791346701525627 InChI=1S/C29H35N3O2S/c1-18(28(34)32(4)17-20-9-6-5-7-10-20)22-12-13-29(3)15-23-25(19(2)24(29)26(22)33)31-27(35-23)21-11-8-14-30-16-21/h5-11,14,16,18-19,22,24,26,33H,12-13,15,17H2,1-4H3 1144.0;1734.0;1201.0;1101.0;1101.0;2020.0;2120.0;1746.0;1772.0;1584.0;1684.0;1224.0;1224.0;1324.0;2042.0;1842.0;2167.0;1706.0;1539.0;1439.0;1439.0;1539.0;696.0;796.0;1639.0;1225.0;1325.0;1324.0 2 169.1016:[C][C][C]([C]([C])C(N([C])[C])=O)[C][O];175.1125:[C]1[C][C][C]([C]2[C]([C])[c][c][C]C12[C])[O];199.147:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C][C]1[C])[O];209.133:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C]C1([C])[C])[O];212.153:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C]C1([C])[C])[O];248.0954:[C]1([C])[C]([C][O])[C]([C])[C]c2c1nc(-[c][c]n[c])s2;262.1086:[C]1([C])[C]([C][O])[C]([C])[C]c2c1nc(-c([c])[c]n[c])s2;352.2606:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C][c]c([C]([C])[C]3[C]2)[n])=O;389.1993:[C]1[C][C]([C]([C])C(N([C])[C])=O)[C]([C]2[C]([C])c3c([C]C12[C])sc(-[c][c]n[c])n3)[O];406.2058:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C][C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O;408.2197:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C][C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O;424.2162:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];425.2159:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];426.2308:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];427.2334:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C]([C]2[C]([C])c([c][C][C]2[C])n[c]-c3[c][c][c]n[c]3)[O])=O;428.2715:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C][c]c([C]([C])[C]2)n[c]-c3[c][c][c]n[c]3)=O;437.2523:[c]([c])[c][C]N([C])[C][C]([C])[C]1[C][C]C2([C])[C]c3c([C]([C])[C]2[C]1[O])nc(-c4[c][c][c]n[c]4)s3;438.2526:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C][c]c([C]([C])[C]3[C]2)n[c]-c4[c][c][c]n[c]4)=O;442.2257:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;443.2314:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;444.2425:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;445.2457:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;460.2364:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3)=O;461.24:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3)=O;462.2525:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C]([C]2[C]([C])c3c([C]C2([C])[C])sc(-c4[c][c][c]n[c]4)n3)[O];463.2552:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C]c4c([C]([C])[C]3[C]2[O])nc(-c([c][c])[c])s4)=O;464.2569:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C]c4c([C]([C])[C]3[C]2[O])nc(-c([c][c])[c])s4)=O;478.2497:[c]([c])c([c][c])[C]N([C])C([C]([C])[C]1[C][C]C2([C])[C]c3c([C]([C])[C]2[C]1[O])nc(-c4[c][c][c]n[c]4)s3)=O 489.24499836000007 CNP0271141 C29H35N3O2S 169.1016:[C9H16NO2-H]+;175.1125:[C12H17O-2H]+;199.147:[C11H18NO2+2H]+H+;209.133:[C12H20NO2-H]+;212.153:[C12H20NO2+H]+H+;248.0954:[C13H14N2OS+H]+H+;262.1086:[C14H15N2OS+2H]+H+;352.2606:[C23H29N2O+2H]+H+;389.1993:[C21H28N3O2S+2H]+H+;406.2058:[C24H28N3OS]+;408.2197:[C24H28N3OS+H]+H+;424.2162:[C24H30N3O2S]+;425.2159:[C24H30N3O2S]+H+;426.2308:[C24H30N3O2S+H]+H+;427.2334:[C27H31N3O2-2H]+;428.2715:[C28H33N3O]+H+;437.2523:[C26H32N3OS+2H]+H+;438.2526:[C29H34N3O-2H]+;442.2257:[C28H33N3S-H]+;443.2314:[C28H33N3S]+;444.2425:[C28H33N3S]+H+;445.2457:[C28H33N3S+H]+H+;460.2364:[C28H33N3OS]+H+;461.24:[C28H33N3OS+H]+H+;462.2525:[C28H33N3OS+2H]+H+;463.2552:[C28H34N2O2S]+H+;464.2569:[C28H34N2O2S+H]+H+;478.2497:[C28H34N3O2S+H]+H+ UHFFFAOYSA DZGUCDAQJGVYSD 1048.064367663594 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;352.2606_54.6;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 28 42 755 755_CNP0271141 0.014347508000188292
0.7837175325671449 InChI=1S/C27H31N5O4/c33-26(31-13-11-30(12-14-31)16-19-5-6-24-25(15-19)36-18-35-24)7-9-28-27(34)32-10-8-21-20-3-1-2-4-22(20)29-23(21)17-32/h1-6,15,29H,7-14,16-18H2,(H,28,34) 820.0;720.0;820.0;915.0;1125.0;1573.0;2144.0;2285.0;1729.0;1324.0;1223.0;970.0;1013.0;2034.0;1280.0;1180.0;1080.0;1080.0;2144.0;820.0;720.0;720.0 2 169.1016:[C]([C]C(N([C][C])[C][C])=O)N=[C][O];175.1125:[c]1[c]c([c][c][c]1)[C]N2[C][C][N][C][C]2;209.133:[C]1[C]N([C][C][N]1)[C][c][c]c2c([c])O[C]O2;262.1086:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C][N]C([C][C][N])=O;266.106:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C([N])=O;280.1219:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C([N][C])=O;389.1993:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C([N][C][C][N][C]c([c][c])[c])=O)[O];424.2162:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;425.2159:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;426.2308:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;427.2334:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;437.2523:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)C([C][C]N=C(N3[C][C]c4c([c])[c]nc4[C]3)[O])=O;442.2257:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];443.2314:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];444.2425:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];445.2457:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];460.2364:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c]c([c][c]5)[O])=O)[O];461.24:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c]c([c][c]5)[O])=O)[O];462.2525:[c]1[c][c]c2c([C])c([C][N]C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c][c]c([c]4)O[C])=O)[O])nc2[c]1;463.2552:[c]([c])c1c([c])c2[C][C]N([C]c2n1)C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c][c]c([c]4)O[C])=O)[O];464.2569:[c]([c])c([c][C][C]N([C])C(=N[C][C]C(N1[C][C]N([C][C]1)[C]c2[c][c]c3c([c]2)O[C]O3)=O)[O])[c][c][c];478.2497:[c]([c])c1c([c])c2[C][C]N([C]c2n1)C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c]c5c([c]4)O[C]O5)=O)[O] 489.2376044720001 CNP0335331 C27H31N5O4 169.1016:[C8H13N2O2]+;175.1125:[C11H13N2+H]+H+;209.133:[C11H14N2O2+2H]+H+;262.1086:[C13H15N3O3]+H+;266.106:[C15H14N4O]+;280.1219:[C16H16N4O]+;389.1993:[C22H25N5O2-2H]+;424.2162:[C26H28N5O-2H]+;425.2159:[C26H28N5O-H]+;426.2308:[C26H28N5O]+;427.2334:[C26H28N5O]+H+;437.2523:[C24H28N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H29N5O3]+H+;461.24:[C26H29N5O3+H]+H+;462.2525:[C26H29N5O3+2H]+H+;463.2552:[C26H30N5O3+2H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA CHETZIOVIQDXIR 1037.9602500564124 169.1016_44.3;175.1125_63.9;209.133_49.4;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 22 42 755 755_CNP0335331 0.014321575444951723
0.7675831045421793 InChI=1S/C25H35N3O7/c1-25(2,32)19-11-15-17(34-19)12-18-20(23(15)33-13-5-3-4-6-13)21(31)14(8-10-29)22(35-18)16(30)7-9-28-24(26)27/h12-13,16,19,29-30,32H,3-11H2,1-2H3,(H4,26,27,28) 1001.0;796.0;696.0;1013.0;696.0;796.0;2037.0;1324.0;1932.0;1256.0;1056.0;1224.0;1672.0;808.0;1520.0;460.0;1592.0;1944.0;2044.0;753.0;853.0;1056.0 2 169.1016:[C]([C][C]([c][c][C][C][O])[O])[N][C]=[N];212.153:[C]([C])[C]([C][C])O[c][c][C][C](C([C])([C])[O])[O];248.0954:[C]1[C][C][C]([C]1)Oc2c3[C][C]Oc3[c]c(c2c=O)o;262.1086:[C]1[C][C][C]([C]1)Oc2c3[C][C]([C]([C])[O])Oc3[c]c([c]2)o;266.106:[C]([C][C](c1c([C][C][O])c([c]c([c])o1)=O)[O])[N]C(=[N])[N];280.1219:[C]1[C][C][C]([C]1)O[c]c2[c]oc(c([C][C][O])c2=O)[C]([C])[O];389.1993:[C]1[C][C][C]([C]1)Oc2[c][c][c]c3c2c(c([C][C][O])c([C]([C][C][N]C(=[N])[N])[O])o3)=O;389.2448:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)o[c][C][C][C][N]C(=[N])[N];406.2058:[C]([C][C](c1c([C][C][O])c(c2c([c]c3c([C][C](C([C])([C])[O])O3)[c]2)o1)=O)[O])[N]C(=[N])[N];408.2197:[C]([C][C](c([c][C][C][O])oc1[c]c2c([C][C](C([C])([C])[O])O2)c([c]1)O[C])[O])[N]C(=[N])[N];437.2523:[C]1[C][C][C]([C]1)Oc([c][C][C](C([C])([C])[O])[O])[c]c(c([C][C][O])[c][C]([C][C][N]C(=[N])[N])[O])=O;438.2526:[C]1[C][C][C]([C]1)Oc([c][C][C](C([C])([C])[O])[O])[c]c(c([C][C][O])[c][C]([C][C][N]C(=[N])[N])[O])=O;442.2257:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c4c2c(c([C])c([C]([C][C][N][C]=[N])[O])o4)=O;443.2314:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c4c2c(c([C])c([C]([C][C][N][C]=[N])[O])o4)=O;444.2425:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C])[C]([C][C][N]C(=[N])[N])[O];445.2457:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N][C]=[N])[O];460.2364:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];461.24:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];462.2525:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];463.2552:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];464.2569:[C]1[C][C][C]([C]1)Oc(c2[C][C](C([C])([C])[O])O[c]2)c3[c]oc(c([C][C][O])c3=O)[C]([C][C][N][C][N])[O];478.2497:[C]1[C][C][C]([C]1)Oc(c2[C][C](C([C])([C])[O])O[c]2)c3[c]oc(c([C][C][O])c3=O)[C]([C][C][N]C(=[N])[N])[O] 489.24750046 CNP0008470 C25H35N3O7 169.1016:[C8H12N2O2]+H+;212.153:[C12H19O3]+H+;248.0954:[C14H13O4+2H]+H+;262.1086:[C15H17O4]+H+;266.106:[C12H16N3O4]+;280.1219:[C15H18O5+H]+H+;389.1993:[C20H25N3O5+H]+H+;389.2448:[C21H28N3O4+2H]+H+;406.2058:[C20H26N3O6+H]+H+;408.2197:[C20H27N3O6+2H]+H+;437.2523:[C22H34N3O6]+H+;438.2526:[C22H34N3O6+H]+H+;442.2257:[C24H28N2O6+H]+H+;443.2314:[C24H28N2O6+2H]+H+;444.2425:[C24H33N3O5]+H+;445.2457:[C24H32N2O6]+H+;460.2364:[C24H35N3O6-H]+;461.24:[C24H35N3O6]+;462.2525:[C24H35N3O6]+H+;463.2552:[C24H35N3O6+H]+H+;464.2569:[C24H33N2O7+2H]+H+;478.2497:[C24H34N3O7+H]+H+ UHFFFAOYSA GNSXTTGSZRYXGL 1016.5917157932392 169.1016_44.3;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 22 42 755 755_CNP0008470 0.014040993656469325
0.7067333316993263 InChI=1S/C25H28N8O3/c1-31(2)18-5-3-17(4-6-18)13-27-21-14-34-24-22(15-35-23(21)24)33-25(28-29-30-33)36-20-9-7-19(8-10-20)32-12-11-26-16-32/h3-12,16,21-24,27H,13-15H2,1-2H3/p+1 1528.0;708.0;808.0;1729.0;808.0;818.0;918.0;2142.0;1932.0;1324.0;1213.0;1201.0;1025.0;1225.0;2244.0;2650.0;2446.0;2242.0;1528.0;1428.0;1428.0 2 169.1016:[c]([c])[C][N][C]1[C]O[C]2[C][C]O[C]12;175.1125:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C];209.133:[c]([c][c][C][N][C]1[C]O[C][C]1[O])[c]N([C])[C];248.0954:[c]1[c][c][c][c]c1Oc2nnnn2[C]3[C]O[C][C]3[O];262.1086:[c]1[c][c][c][c]c1Oc2nnnn2[C]3[C]O[C][C]3O[C];406.2058:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]([C])[C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c][c][c][c]4;408.2197:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]([C])[C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c][c][c][c]4;424.2162:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)n(c([n])Oc4[c][c]c([c][c]4)-[n])[n];425.2159:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)Oc4[c][c]c([c][c]4)-[n])c([c])N([C])[C];437.2523:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n[c]Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)c([c])N([C])[C];438.2526:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)nc([n])Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)[c]N([C])[C];442.2257:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;443.2314:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;444.2425:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;445.2457:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;460.2364:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;461.24:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;462.2525:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)nc([n])Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;463.2552:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)nc([n])Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;464.2569:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n(c([n])Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)[n])c([c])N([C])[C];478.2497:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5)c([c])N([C])[C] 489.23571320809 CNP0364788 C25H29N8O3+ 169.1016:[C9H12NO2+2H]+H+;175.1125:[C11H16N2-H]+;209.133:[C11H16N2O2]+H+;248.0954:[C11H9N4O3+2H]+H+;262.1086:[C12H11N4O3+2H]+H+;406.2058:[C22H25N6O2]+H+;408.2197:[C22H25N6O2+2H]+H+;424.2162:[C22H25N6O3+2H]+H+;425.2159:[C21H24N7O3+2H]+H+;437.2523:[C24H28N5O3+2H]+H+;438.2526:[C23H27N6O3+2H]+H+;442.2257:[C24H27N8O-H]+;443.2314:[C24H27N8O]+;444.2425:[C24H27N8O]+H+;445.2457:[C24H27N8O+H]+H+;460.2364:[C24H27N8O2]+H+;461.24:[C24H27N8O2+H]+H+;462.2525:[C25H29N6O3]+H+;463.2552:[C25H29N6O3+H]+H+;464.2569:[C24H28N7O3+H]+H+;478.2497:[C24H28N8O3+H]+H+ UHFFFAOYSA UTRAJJVDQRIXBN 936.001907844248 169.1016_44.3;175.1125_63.9;209.133_49.4;248.0954_56.6;262.1086_44.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 21 42 755 755_CNP0364788 0.01361733216218878
0.6753795534586453 InChI=1S/C24H35N5O4S/c1-14(2)9-19(22(25)31)28-23(32)20-12-17(13-29(20)21(30)10-15(3)4)27-24(33)26-16-7-6-8-18(11-16)34-5/h6-8,10-11,14,17,19-20H,9,12-13H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,33) 405.0;753.0;1058.0;1115.0;915.0;753.0;1729.0;1058.0;896.0;665.0;1772.0;305.0;405.0;1772.0;820.0;985.0;620.0;832.0;2167.0;832.0;1215.0;1596.0;2167.0;2037.0;1324.0 2 116.1062:[C]([C])([C])[C][C]C(=[N])[O];169.1016:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];199.147:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C])[O];209.133:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C][C])[O];212.153:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C][C])[O];248.0954:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]2)[O])S[C];262.1086:C([C])([C])=[C]C(N1[C][C]([C][C]1C(=[N])[O])[N]C(=N[c])[O])=O;266.106:[c]1[c][c]c([c]c1N=C([N][C][C][C]C(=[N])[O])[O])S[C];280.1219:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C]2)[C]=O)[O])S[C];389.1993:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])[N][C]2)[O])S[C];389.2448:[c]([c][c])c([c])N=C([N][C]1[C][C](C(=N[C][C][C]([C])[C])[O])N([C]1)C([C]=C([C])[C])=O)[O];406.2058:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C]2)[O])S[C];408.2197:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C]2)[O])S[C];424.2162:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C]=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O];425.2159:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C][C])C(=[N])[O])[O])N([C]2)C([C]=C([C])[C])=O)[O];426.2308:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C][O])[O])N([C]2)C([C]=C([C])[C])=O)[O];427.2334:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C][C])C(=[N])[O])[O])N([C]2)C([C]=C([C])[C])=O)[O];428.2715:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])N([C]2)C([C]=C([C])[C])=O)[O];437.2523:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C][C]=C([C])[C])[N]C(=N[c][c][c]S[C])[O])[O];460.2364:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])N([C]2)C([C]=C([C])[C])=O)[O])[S];461.24:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])N([C]2)[C][C]=C([C])[C])[O])[S];462.2525:[c]1[c][c]c([c]c1N=C([N][C][C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C][C]=C([C])[C])[O])S[C];463.2552:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C][C]=C([C])[C])[N]C(=Nc([c])[c]c([c])S[C])[O])[O];464.2569:[C]([C])([C])[C][C]([C][O])N=C([C]1[C][C]([C]N1C([C]=C([C])[C])=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O];478.2497:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1C([C]=C([C])[C])=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O] 489.2409756 CNP0411487 C24H35N5O4S 116.1062:[C6H12NO+H]+H+;169.1016:[C8H14N2O2-H]+;199.147:[C10H17N2O2+H]+H+;209.133:[C11H19N2O2-2H]+;212.153:[C11H19N2O2]+H+;248.0954:[C12H15N3OS-H]+;262.1086:[C12H16N4O3-2H]+;266.106:[C12H14N3O2S+H]+H+;280.1219:[C13H15N3O2S+2H]+H+;389.1993:[C19H26N5O2S]+H+;389.2448:[C21H30N4O3+2H]+H+;406.2058:[C19H28N5O3S]+;408.2197:[C19H28N5O3S+H]+H+;424.2162:[C19H27N5O4S+2H]+H+;425.2159:[C22H29N5O4-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H29N5O4]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA QUSFEYRNJYHWFB 894.4767739145406 116.1062_41.2;169.1016_44.3;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 25 42 755 755_CNP0411487 0.013614900166453687
0.6335213172748017 InChI=1S/C24H35N5O4S/c1-34-15-20(30)29-13-12-18(28-24(33)26-17-10-6-3-7-11-17)21(29)23(32)27-19(22(25)31)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19,21H,3,6-7,10-15H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33) 832.0;1215.0;1596.0;2167.0;1466.0;2037.0;1366.0;1324.0;1366.0;1101.0;1025.0;1201.0;1244.0;1168.0;1158.0;1244.0;1672.0;1224.0;908.0;985.0;448.0;832.0;2167.0 2 199.147:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][O])[O];209.133:[C]1[C][C][C][C]([C]1)N=C([N][C]([C])[C][C][O])[O];212.153:[C]1[C][C][C][C]([C]1)N=C([N][C]([C])[C][C][O])[O];248.0954:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N][C]=O)[O];262.1086:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N]C([C])=O)[O];266.106:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N]C([C]S[C])=O)[O];280.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]N([C])C([C]S[C])=O)[O];389.1993:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C][C])[O])[O];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C]([C])[N]C(=N[C]2[C][C][C][C][C]2)[O])[N])[O];406.2058:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C]N2C([C]S[C])=O)[N]C(=N[C][C][C])[O])[O];408.2197:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C][C][c][c][c])[O])[O];424.2162:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C][c])C(=[N])[O])[O])[O];425.2159:[c]1[c][c][c]c([c]1)[C][C]N=[C][C]2[C]([C][C]N2C([C]S[C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O];426.2308:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2[C]=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];428.2715:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];437.2523:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N([C][C]S[C])[C]2C(=N[C]([C][c][c][c])C(=[N])[O])[O])[O];460.2364:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C]([C][C]N2C([C][S])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];461.24:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2[C][C][S])[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];462.2525:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C]([C])[N]C(=N[C]2[C][C][C][C][C]2)[O])[N][C][C]S[C])[O];463.2552:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N([C][C]S[C])[C]2C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])[O];464.2569:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C]c([c][c])[c][c])[C][O])[O])[O];478.2497:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])[O] 489.2409756 CNP0049431 C24H35N5O4S 199.147:[C10H16N2O2+2H]+H+;209.133:[C11H18N2O2-H]+;212.153:[C11H18N2O2+H]+H+;248.0954:[C12H12N3O3+H]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C13H15N2O2S+2H]+H+;280.1219:[C14H17N2O2S+2H]+H+;389.1993:[C19H24N5O4+2H]+H+;389.2448:[C20H28N5O3+2H]+H+;406.2058:[C20H27N4O3S+2H]+H+;408.2197:[C20H30N4O3S+H]+H+;424.2162:[C19H30N5O4S]+;425.2159:[C23H31N4O2S-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H30N5O4-H]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA CFICXHCMYQFXRO 839.0394722199017 199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0049431 0.013223436793263113
0.6324108434188761 InChI=1S/C24H35N5O4S/c1-34-15-21(30)29-14-18(27-24(33)26-17-10-6-3-7-11-17)13-20(29)23(32)28-19(22(25)31)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3,(H2,25,31)(H,28,32)(H2,26,27,33) 832.0;1215.0;2077.0;1596.0;2167.0;2037.0;1366.0;1324.0;1366.0;1101.0;1025.0;1201.0;1201.0;1168.0;1158.0;1244.0;1672.0;1224.0;908.0;985.0;448.0;832.0;2167.0 2 169.1016:[c]([c])[C][C](C(=[N])[O])N=C([C][C])[O];209.133:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][C][O])[O];212.153:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][C][O])[O];248.0954:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N][C]=O)[O];262.1086:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N]C([C])=O)[O];266.106:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N]C([C]S[C])=O)[O];280.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])[N]C([C]S[C])=O)[O];389.1993:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C][C])[O])[O];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C][C][N]C(=N[C]2[C][C][C][C][C]2)[O])[N])[O];406.2058:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C]N2C([C]S[C])=O)[N]C(=N[C][C][C])[O])[O];408.2197:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C][C][c][c][c])[O])N([C]2)C([C]S[C])=O)[O];424.2162:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C][c])C(=[N])[O])[O])N([C]2)C([C]S[C])=O)[O];425.2159:[c]1[c][c][c]c([c]1)[C][C]N=[C][C]2[C][C]([C]N2C([C]S[C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O];426.2308:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2[C]=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];428.2715:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];437.2523:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C][c][c][c])C(=[N])[O])[O])N([C]2)[C][C]S[C])[O];460.2364:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C][C]([C]N2C([C][S])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];461.24:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2[C][C][S])[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];462.2525:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C][C][N]C(=N[C]2[C][C][C][C][C]2)[O])[N][C][C]S[C])[O];463.2552:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])N([C]2)[C][C]S[C])[O];464.2569:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])[C][O])[O])N([C]2)C([C]S[C])=O)[O];478.2497:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])N([C]2)C([C]S[C])=O)[O] 489.2409756 CNP0172532 C24H35N5O4S 169.1016:[C8H10N2O2+2H]+H+;209.133:[C11H18N2O2-H]+;212.153:[C11H18N2O2+H]+H+;248.0954:[C12H12N3O3+H]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C13H15N2O2S+2H]+H+;280.1219:[C14H17N2O2S+2H]+H+;389.1993:[C19H24N5O4+2H]+H+;389.2448:[C20H28N5O3+2H]+H+;406.2058:[C20H27N4O3S+2H]+H+;408.2197:[C20H30N4O3S+H]+H+;424.2162:[C19H30N5O4S]+;425.2159:[C23H31N4O2S-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H30N5O4-H]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA NEUJQTPQIDKMMD 837.5687539147975 169.1016_44.3;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0172532 0.013227379143342273
0.5920844159783248 InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 1280.0;696.0;796.0;1573.0;2144.0;1684.0;1672.0;1324.0;1013.0;653.0;958.0;1934.0;920.0;1080.0;1180.0 2 199.147:[c]1[c]c([c][c][c]1)[C][C]2c([c])[c][C][C]N2[C];209.133:[C]1[C]c(c([c])[C]([C])N1[C])c([c]O[C])O[C];248.0954:[c]1[c]c([c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O])[C][C];266.106:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C];280.1219:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C][N];406.2058:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C][c]c([C][C])c([c]O[C])O[C];442.2257:[c]1[c]c([c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O])[C][C]3c4[c][c]c(c(c4[C][C]N3[C])O[C])O[C];443.2314:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];444.2425:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];445.2457:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];460.2364:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C])[C][C]2c3[c]c(c(c(c3[C][C]N2[C])O[C])O[C])O[C];461.24:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C])[C][C]2c3[c]c(c(c(c3[C][C]N2[C])O[C])O[C])O[C];462.2525:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C](c2[c]c(c(c(c2[C])O[C])O[C])O[C])[N][C];463.2552:[c]([c][c][C][C]1c2[c]c(c(c(c2[C][C]N1[C])O[C])O[C])O[C])c([c])O[C][C]([C]([C]([C][C])[O])[O])[O];478.2497:[c]([c][c][C][C]1c2[c]c(c(c(c2[C][C]N1[C])O[C])O[C])O[C])c([c])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O] 489.23626708 CNP0161846 C26H35NO8 199.147:[C14H15N+H]+H+;209.133:[C12H17NO2+H]+H+;248.0954:[C14H15O4]+H+;266.106:[C14H18O5]+;280.1219:[C14H18NO5]+;406.2058:[C22H28O7+H]+H+;442.2257:[C25H29NO6+2H]+H+;443.2314:[C25H32NO6]+H+;444.2425:[C25H32NO6+H]+H+;445.2457:[C25H32NO6+2H]+H+;460.2364:[C25H33NO7]+H+;461.24:[C25H33NO7+H]+H+;462.2525:[C25H33NO7+2H]+H+;463.2552:[C25H34NO7+2H]+H+;478.2497:[C25H34NO8+H]+H+ UHFFFAOYSA YELKLSIRFNKMFQ 784.1601890037015 199.147_47.4;209.133_49.4;248.0954_56.6;266.106_133.9;280.1219_78.3;406.2058_123.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 15 42 755 755_CNP0161846 0.012824195720485687
0.5450997895967321 InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34) 708.0;808.0;753.0;1001.0;1573.0;1713.0;2144.0;2035.0;1324.0;1570.0;753.0;2648.0;1991.0;2550.0;1249.0;1149.0;1168.0;1268.0 2 169.1016:[C]1[C]N([C][C]O1)C(=N[C][C][C])[O];175.1125:[C]1[C][C][C]([C][N]1)c2[c][c]nc([C])n2;199.147:[C]1[C]N([C][C]O1)C(=N[C][C][C][C][C])[O];209.133:[C]1[C][C]2[C][C]([C]N=C([N])[O])N1[C][C]2[c][n];212.153:[C][C][C][C][C][C]N=C(N1[C][C]O[C][C]1)[O];266.106:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C][C])nc([C])n2;398.2571:[c][c]c([c][c])-[c]nc([C])n[c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C(N3[C][C]O[C][C]3)[O];406.2058:[c]1[c]c([c][c]c1C(F)(F)F)-c([c][c][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N][C][C])[O])[n];424.2162:[c]([c][c]-c([c][c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C(N3[C][C]O[C][C]3)[O])[n])[c]C(F)(F)F;425.2159:[c]1[c]c([c][c]c1[C](F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N][C][C])[O])nc([C])n2;427.2334:[c]1[c]c([c][c]c1[C](F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N][C][C])[O])nc([C])n2;442.2257:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C]N([C])[C][C])nc([C])n2;443.2314:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C]N([C])[C][C])nc([C])n2;460.2364:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C(N([C])[C][C])[O])nc([C])n2;461.24:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C(N([C])[C][C])[O])nc([C])n2;462.2525:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C(N([C][C])[C][C])[O])nc([C])n2;463.2552:[c]([c][c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C(N([C][C])[C][C])[O])nc([C])n1)c([c])C(F)(F)F;478.2497:[c]([c][c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C(N4[C][C]O[C][C]4)[O])nc([C])n1)c([c])C(F)(F)F 489.23515986 CNP0030927 C25H30F3N5O2 169.1016:[C8H14N2O2-H]+;175.1125:[C10H12N3]+H+;199.147:[C10H17N2O2+H]+H+;209.133:[C10H14N4O+2H]+H+;212.153:[C11H19N2O2]+H+;266.106:[C14H11F3N2+H]+H+;398.2571:[C22H29N5O2+2H]+H+;406.2058:[C21H23F3N4O+H]+H+;424.2162:[C21H25F3N4O2+H]+H+;425.2159:[C23H26F2N5O-H]+;427.2334:[C23H26F2N5O]+H+;442.2257:[C24H25F3N5+H]+H+;443.2314:[C24H25F3N5+2H]+H+;460.2364:[C24H28F3N5O]+H+;461.24:[C24H28F3N5O+H]+H+;462.2525:[C24H28F3N5O+2H]+H+;463.2552:[C24H29F3N5O+2H]+H+;478.2497:[C24H29F3N5O2+H]+H+ UHFFFAOYSA SHRCMYUPEPRMFZ 721.9334650613391 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;266.106_133.9;398.2571_51.5;406.2058_123.6;424.2162_247.2;425.2159_92.7;427.2334_154.5;442.2257_370.8;443.2314_123.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 18 42 755 755_CNP0030927 0.012369876963991704
1.0 InChI=1S/C9H10F6O2/c10-8(11,12)6(9(13,14)15)7(16)17-5-3-1-2-4-5/h5-6H,1-4H2 348.0;448.0;743.0 2 196.0653:[C]1[C][C][C]([C]1)OC([C]C(F)(F)F)=O;197.0673:[C]1[C][C][C]([C]1)OC([C]C(F)(F)F)=O;249.0678:[C]1[C][C][C]([C]1)O[C][C](C(F)(F)F)C(F)(F)F 264.05849888 CNP0069545 C9H10F6O2 196.0653:[C8H10F3O2]+H+;197.0673:[C8H10F3O2+H]+H+;249.0678:[C9H10F6O]+H+ UHFFFAOYSA CSFJGQPKIMHTFV 230.8657806441232 196.0653_999.0;197.0673_131.0;249.0678_91.0 3 13 513 513_CNP0069545 1.0
0.7266237213037194 InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17) 753.0;1463.0;743.0 2 196.0653:C([C]=C1C([N][C]C(=N1)[N])=O)(C(=O)[O])=[N];197.0673:C([C]=[C]N=C([C]C(=[N])[O])[N])(C(=O)[O])=[N];249.0678:C([C]=C1[C][N][C]2C(=N1)[N]C(=[N])N=C2[O])(C(=O)[O])=[N] 264.060702736 CNP0204715 C9H8N6O4 196.0653:[C7H6N4O3+H]+H+;197.0673:[C7H6N4O3+2H]+H+;249.0678:[C9H8N6O3]+H+ UHFFFAOYSA XOFZXRMASXKGBM 167.75255265332098 196.0653_999.0;197.0673_131.0;249.0678_91.0 3 13 513 513_CNP0204715 0.006451952016984326
0.6859885692891966 InChI=1S/C13H12O6/c1-7(14)18-13-10(16-2)6-9-8(12(13)17-3)4-5-11(15)19-9/h4-6H,1-3H3 1944.0;1332.0;808.0;720.0 2 79.0217:[c]([c][c][c])c=O;148.063:c1([c])[c][c]c([c]c1O[C])O[C];196.0653:C([C])(=O)Oc1c([c][c][c]c1O[C])O[C];249.0678:[c]([c]c1[c][c]c(c(c1O[C])OC([C])=O)O[C])c=O 264.063388104 CNP0131687 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MOGCFJVVQICJPA 158.37128656189554 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0131687 0.006274256503614839
0.6859885692891966 InChI=1S/C13H12O6/c1-7(14)18-10-6-9-8(4-5-11(15)19-9)12(16-2)13(10)17-3/h4-6H,1-3H3 1944.0;1332.0;808.0;720.0 2 79.0217:[c]([c][c][c])c=O;148.063:c1([c])[c][c][c]c(c1O[C])O[C];196.0653:C([C])(=O)Oc1[c][c][c]c(c1O[C])O[C];249.0678:[c]([c]c1[c][c]c(c(c1O[C])O[C])OC([C])=O)c=O 264.063388104 CNP0310469 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA PVVAFOKSQCDACV 158.37128656189554 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0310469 0.006280101908902368
0.6139468135282302 InChI=1S/C13H12O6/c1-17-8-5-9(18-2)13(19-3)11-10(8)6(14)4-7(15)12(11)16/h4-5,15H,1-3H3 796.0;743.0 2 196.0653:c1([c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.0678:[C]1[C]=C(C(c2c1c([c]c(c2O[C])O[C])O[C])=O)[O] 264.063388104 CNP0322778 C13H12O6 196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA VFUCASHNHIVHQE 141.7393103791668 196.0653_999.0;249.0678_91.0 2 13 513 513_CNP0322778 0.006003251801433455
0.6133953260288968 InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2 2044.0;720.0;448.0;2032.0;720.0 2 79.0217:[c]([c])c([c])[C][O];91.0545:[c]1[c][c][c]c([c]1)[C];148.063:[c]1[c][c][c]c([c]1)[C]2O[C][C]O2;196.0653:[c]([c])c([c])[C]1O[C][C]([C]C(=[C][O])[O])O1;249.0678:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C]2C(=C(C(=O)O2)[O])[O] 264.063388104 CNP0074438 C13H12O6 79.0217:[C5H4O-H]+;91.0545:[C7H6]+H+;148.063:[C9H9O2-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA SWTGJCNCBUCXSS 141.6119907871177 79.0217_99.9;91.0545_193.1;148.063_117.7;196.0653_999.0;249.0678_91.0 5 13 513 513_CNP0074438 0.005987959342918406
0.6091235204968366 InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3 1920.0;1056.0;1268.0;720.0 2 79.0217:[c]([c])[c]c([c])[O];148.063:[c]([C])[c]c1[c]c([c]c([c]1)[O])[O];196.0653:c([C])(c([C][O])c1[c]c([c]c([c]1)[O])[O])o;249.0678:[c]([C])c([C]OC([C])=O)c1[c]c([c]c(c1c=O)[O])[O] 264.063388104 CNP0107139 C13H12O6 79.0217:[C5H3O]+;148.063:[C9H7O2]+H+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA FTNRNAIIBOEQPZ 140.62577706819874 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0107139 0.005968915971776251
0.5913160198653711 InChI=1S/C13H12O6/c1-17-11(15)13(12(16)18-2)7-8-5-3-4-6-9(8)10(14)19-13/h3-6H,7H2,1-2H3 1932.0;696.0;796.0;2032.0;720.0 2 79.0217:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c]c([C])[c][c]1;148.063:[c]1[c][c]c2[C][C]OC(c2[c]1)=O;196.0653:[c]([c])[c][c][C][C](C(=O)O[C])C(=O)O[C];249.0678:[c]1[c][c]c([C][C](C(=O)O[C])C(=O)O[C])c([c]1)[C]=O 264.063388104 CNP0054304 C13H12O6 79.0217:[C5H2O]+H+;91.0545:[C7H6]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QIIKPZBGJINYCE 136.51463453359474 79.0217_99.9;91.0545_193.1;148.063_117.7;196.0653_999.0;249.0678_91.0 5 13 513 513_CNP0054304 0.005902628052736814
0.5776013441444118 InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16) 1168.0;1056.0;1584.0;720.0 2 79.0217:[C]([C])([c][c])[C]=O;148.063:c1([c]c([c]c([c]1)[O])O[C])[c][c];196.0653:[C]([C])(c([c][c][c]c([c])O[C])o)C(=O)[O];249.0678:[C]([C])([c][c]c1[c]c([c]c(c1c=O)[O])O[C])C(=O)[O] 264.063388104 CNP0338211 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BPZCXUROMKDLGX 133.34838521699447 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0338211 0.005863332120862113
0.5747879638724922 InChI=1S/C13H12O6/c1-6-4-8-5-7(2-3-9(14)15)11(16)12(17)10(8)13(18)19-6/h4-5,16-17H,2-3H2,1H3,(H,14,15) 1684.0;1056.0;1584.0;720.0 2 79.0217:[C]([C][c][c])[C]=O;148.063:[c]([C])[c]c1[c][c]c(c([c]1)[O])[O];196.0653:[C]([C]c([c][c][c]c([C])o)[c][O])C(=O)[O];249.0678:[C]([C]c1[c]c([c][c][C])c(c(c1[O])[O])c=O)C(=O)[O] 264.063388104 CNP0147486 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA KEYZAWORGREMBZ 132.69887198426898 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0147486 0.005845957395861986
0.5596780465538898 InChI=1S/C13H12O6/c1-5-7-4-8(12(16)18-3)19-13(17)9(7)11(15)6(2)10(5)14/h4,14-15H,1-3H3 1060.0;1584.0;720.0 2 148.063:c1([C])c([c])[c]c(c([C])c1[O])[O];196.0653:c([C])([c][c]c(C(=O)O[C])o)c([c][C])[O];249.0678:c1([C])c([c][c]C(=O)O[C])c(c(c([C])c1[O])[O])c=O 264.063388104 CNP0072955 C13H12O6 148.063:[C9H9O2-H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MBTRIICTTOQTOF 129.21050912704166 148.063_117.7;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0072955 0.0057593630789889326
0.5558602113052716 InChI=1S/C13H12O6/c1-5-9(14)6-4-7(18-2)10(15)11(16)8(6)12(17)13(5)19-3/h4,15-16H,1-3H3 1936.0;1967.0;1572.0;743.0 2 79.0217:[C]([C])C([c][c])=O;148.063:C=1([C])[C]c([c])[c]C(C1O[C])=O;196.0653:C([C])(C([c][c]c([c][O])O[C])=O)=[C]O[C];249.0678:C=1([C])[C]c2[c]c(c(c(c2C(C1O[C])=O)[O])[O])O[C] 264.063388104 CNP0131182 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BEFMRHZSTDQCFR 128.3291016119988 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0131182 0.005773054928908654
0.5531942456824969 InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14,17H,5H2,1-2H3 1256.0;1932.0;1668.0;720.0 2 79.0217:[c]([C])[c]c([c])[O];148.063:[c]([C])[c]c([c][C][c]c([c])[O])=O;196.0653:c([C])([c]c([c][C][c]c([O])o[c][C])[O])o;249.0678:[c]([C])[c]c(c([C]c1c([c]c([C])oc1[O])=O)c=O)[O] 264.063388104 CNP0330439 C13H12O6 79.0217:[C5H5O-2H]+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA CJSRCQWEVAXKBD 127.7136213773265 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0330439 0.005737346558869482
0.5480797621762724 InChI=1S/C13H12O6/c1-5-4-6(14)7-8(12(5)18-2)9(15)11(17)13(19-3)10(7)16/h4,14,17H,1-3H3 1684.0;1156.0;1836.0;743.0 2 79.0217:c([C])([c][c][O])[c];148.063:c1([C])[c][c]c([c]c1O[C])[C]=O;196.0653:c([C])([c]c([c]C([C]O[C])=O)[O])[c]O[C];249.0678:c1([C])[c]c(c2c([C]C(=C(C2=O)O[C])[O])c1O[C])[O] 264.063388104 CNP0325778 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H6O2+H]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GHDGVDSFWGUXAE 126.53286215007049 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0325778 0.0057300650843068925
0.5453480531261031 InChI=1S/C13H12O6/c1-5-3-7(15)8-9(10(5)16)12(18)13(19,11(8)17)4-6(2)14/h3,15-16,19H,4H2,1-2H3 1684.0;1244.0;743.0 2 79.0217:c([C])([c][c])[c][O];196.0653:c1([C])[c]c([c]c(c1[O])C([C]([C])[O])=O)[O];249.0678:c1([C])[c]c(c2c(c1[O])C(C([C][C][C])(C2=O)[O])=O)[O] 264.063388104 CNP0196025 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA JAUUXHXOILFWJR 125.90220400771054 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0196025 0.005712699170251118
0.5453374804017994 InChI=1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17) 1584.0;820.0;2036.0;743.0 2 79.0217:[C](=[C][c][c])[C]=O;148.063:[c]1[c]c([C]=[C]C(=O)[O])[c][c][c]1;196.0653:[c]([c][c][C])c([c]OC([C])=O)OC([C])=O;249.0678:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1O[C][C])OC([C])=O 264.063388104 CNP0326284 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA ZDIYGBWFISUTHI 125.89976312746064 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0326284 0.005687074188639198
0.5423843499034637 InChI=1S/C13H12O6/c1-6-7-3-4-9(14)11(16)12(7)19-13(17)8(6)5-10(15)18-2/h3-4,14,16H,5H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:[c]1[c]c(c([C])[c])[c]c(c1[O])[O];196.0653:c([C])(c([c])c([c][O])o)[c][C]C(=O)O[C];249.0678:[c]1[c]c(c([C])c([C]C(=O)O[C])c=O)[c]c(c1[O])[O] 264.063388104 CNP0393333 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IOAKZWFGCIGQCT 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393333 0.005715242944331285
0.5423843499034637 InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:c([C])(c1[c]c(c([c][c]1)[O])[O])[c];196.0653:c([C])([c]c([c][c][O])o)[c][C]C(=O)O[C];249.0678:c([C])(c1[c]c(c([c][c]1)[O])[O])c([C]C(=O)O[C])c=O 264.063388104 CNP0393366 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IHXHDAMLAGCPEJ 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393366 0.005713018532608287
0.5423843499034637 InChI=1S/C13H12O6/c1-6-8(5-11(16)18-2)13(17)19-10-4-7(14)3-9(15)12(6)10/h3-4,14-15H,5H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:c([C])([c])c1c([c]c([c][c]1)[O])[O];196.0653:c([C])([c][C]C(=O)O[C])c(c([c])[O])[c]o;249.0678:c([C])(c([C]C(=O)O[C])c=O)c1c([c]c([c][c]1)[O])[O] 264.063388104 CNP0393455 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MLXZZQOKSOVMSF 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393455 0.005713980641019252
0.5402428731616725 InChI=1S/C13H12O6/c1-16-8-5-4-7(6-14)9-10(8)19-13(15)12(18-3)11(9)17-2/h4-6H,1-3H3 1584.0;1320.0;1932.0;720.0 2 79.0217:[c]([c][c][C]=O)[c];148.063:[c]1[c][c]c([c]c1O[C])[c]O[C];196.0653:[c]([c])c(c([c]c([c]O[C])O[C])o)O[C];249.0678:[c]1[c]c([C]=O)c([c]c1O[C])c(c(c=O)O[C])O[C] 264.063388104 CNP0200480 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GKDRESMNJRQGIF 124.72359264989356 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0200480 0.005693426489125276
0.5362739784480577 InChI=1S/C13H12O6/c1-5-9(14)6-3-7-12(19-4-18-7)13(17-2)8(6)11(16)10(5)15/h3,5,10,15H,4H2,1-2H3 2044.0;1324.0;720.0 2 79.0217:[c]([c])[c][c]O[C];196.0653:[C]1([C])C(c([c])c(C([C]1[O])=O)[c]O[C])=O;249.0678:[C]1([C])C(c2[c][c]c(c(c2C([C]1[O])=O)O[C])O[C])=O 264.063388104 CNP0346450 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IZRMTPMOLPDUSJ 123.80731067354051 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0346450 0.005684645477188885
0.5294136272424573 InChI=1S/C13H12O6/c1-4-8-6-2-5(14)3-7(15)9(6)13(18)19-12(8)11(17)10(4)16/h2-4,10-11,14-17H,1H3 1920.0;1920.0;1932.0;720.0 2 79.0217:[c]([c])[c]c([c])[O];148.063:[C]([C])[c]c([c])[c]c([c][c][O])[O];196.0653:[C]([C])[C]([C](c([c][c][c]c([c])[O])o)[O])[O];249.0678:[C]1([C])c(c2[c]c([c]c(c2c=O)[O])[O])[c][C]([C]1[O])[O] 264.063388104 CNP0429304 C13H12O6 79.0217:[C5H3O]+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GVOFWQAJXGRHRR 122.22349033696672 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0429304 0.005661772159386148
0.5276514721743945 InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3 1256.0;1768.0;2032.0;720.0 2 79.0217:[c]([C])[c]c([c])[O];148.063:[c]([C])[c]c([c][C][c]c([c])[O])[O];196.0653:[c]([C])oc([c][C][c]c([c]c([C])o)[O])=O;249.0678:[c]([C])[c]c(c([C]c1c([c]c([C])oc1=O)[O])c=O)[O] 264.063388104 CNP0349058 C13H12O6 79.0217:[C5H5O-2H]+;148.063:[C9H9O2-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA DVLLGHPCJPEUHA 121.8166690315624 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0349058 0.005626777734066499
0.5231975495113387 InChI=1S/C13H12O6/c1-5-2-10-11(13(17)18-5)12(16)6-3-7(14)8(15)4-9(6)19-10/h3-5,13-15,17H,2H2,1H3 1932.0;1932.0;2020.0;720.0 2 79.0217:c([c])([c][c])c=O;148.063:[C]([C])[C]c1[c]c([c]c([c])o1)=O;196.0653:[C]1([C])[C]c([c][C]([O])O1)oc([c][c][O])[c];249.0678:[C]([C])[C]c1c(c(c2[c]c(c([c]c2o1)[O])[O])=O)[C][O] 264.063388104 CNP0404108 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QTECNKQTZQWEGC 120.78841069902748 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0404108 0.005638796206158619
0.5220451498136209 InChI=1S/C13H12O6/c1-13(17)4-11-7(5-18-13)12(16)6-2-8(14)9(15)3-10(6)19-11/h2-3,14-15,17H,4-5H2,1H3 1932.0;2032.0;2020.0;720.0 2 79.0217:c([c])([c][c])c=O;148.063:c1([c])c([c])oc([C])c([C])c1=O;196.0653:[c]1[C]OC([C])([C]c1oc([c][c][O])[c])[O];249.0678:c12[c]c(c([c]c1oc([C][C]([C])[O])c([C])c2=O)[O])[O] 264.063388104 CNP0336385 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA LJBQMFMENPSWTI 120.52236104319984 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0336385 0.005633456646896504
0.5161401528609322 InChI=1S/C13H12O6/c1-17-6-2-7-9(8(14)3-6)11(16)13-5-18-4-12(13,19-13)10(7)15/h2-3,10,14-15H,4-5H2,1H3 1684.0;1516.0;720.0 2 79.0217:c([c])([c][c])O[C];196.0653:c1([c]c([c]c([c]1)[O])[C]([C]([C])[O])[O])O[C];249.0678:c1([c]c2c(c([c]1)[O])C(C3([C])C([C])([C]2[O])O3)=O)O[C] 264.063388104 CNP0215829 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA ZXFMYOTXDRUQBL 119.15909931201617 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0215829 0.005608398772679251
0.5117368229434526 InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,14,16-17H,3H2,1-2H3 1056.0;1572.0;743.0 2 79.0217:[C]([C])C([C]=O)=[C];196.0653:[C]([C])C(C([c]c([c][c]O[C])[O])=O)=[C][O];249.0678:[C]([C])C=1[C]c2c([c]c(c(c2C(C1[O])=O)[O])O[C])[O] 264.063388104 CNP0116204 C13H12O6 79.0217:[C5H3O]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA HTNKGHXSGYCDDM 118.14252111318362 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0116204 0.005592866221672704
0.5076583943798201 InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,15-16,18H,3H2,1-2H3 1784.0;1572.0;743.0 2 79.0217:[C]([C])[c][c][c][O];196.0653:[C]([C])c(c([c]C([C]=[C]O[C])=O)[O])[c][O];249.0678:[C]([C])c1c(c2[C][C]=C(C(c2c(c1[O])[O])=O)O[C])[O] 264.063388104 CNP0302835 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BSLXTUJWCJNYDF 117.20095151903932 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0302835 0.005562611809039748
0.5076583943798201 InChI=1S/C13H12O6/c1-19-10-3-9(16)11-7(12(10)17)2-6(4-14)8(5-15)13(11)18/h2-3,14-15,18H,4-5H2,1H3 1784.0;1572.0;743.0 2 79.0217:c([c])([C])[c][C][O];196.0653:c([c][c]C(C(=[C])O[C])=O)([C][O])[c][C][O];249.0678:c1([c]c2c([C][C]=C(C2=O)O[C])c(c1[C][O])[O])[C][O] 264.063388104 CNP0355090 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA UPABYTYQOOEZBY 117.20095151903932 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0355090 0.005556389940946606
0.4825941042064255 InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2 1520.0;1920.0;720.0 2 79.0217:[C]1[C][C][C]([c])O1;196.0653:c([c])([c][c]o[c][c][C]([C]([C])[O])O[C])[O];249.0678:[C][C][C]([C]c1[c]oc2[c]c([c]c(c2c1=O)[O])[O])[O] 264.063388104 CNP0411897 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QDTZHTJSNHSYDA 111.41446460186776 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0411897 0.005461526637722539
0.4818543715697374 InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3 1684.0;1920.0;720.0 2 79.0217:c([c])([c][c])O[C];196.0653:c([c])([c]c([c]C(=O)O[C]([C])[C])[O])O[C];249.0678:c1([c]c2c(c([c]1)[O])C(=O)OC([C])([C][C]=O)[C]2)O[C] 264.063388104 CNP0357553 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA PLIBTGHSLMVVKU 111.2436856492308 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0357553 0.005471836029419875
0.4809168001414445 InChI=1S/C13H12O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h3-4,6-7,14-17H,1-2H2 1932.0;1920.0;720.0 2 79.0217:c([c])([c][c][c])[O];196.0653:c([c])([c][c]oc([C]([C])[O])[c][C]([C])[O])[O];249.0678:[C]1[C][C](c(c(c2c([c]c([c][c]2)[O])[O])=O)[c][C]1[O])[O] 264.063388104 CNP0120629 C13H12O6 79.0217:[C5H3O]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA RAFRZYBVUBQNDL 111.02723248952836 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0120629 0.005456582430651224
0.470497920354985 InChI=1S/C13H12O6/c1-5-10(15)8-6(14)4-7(18-2)13(19-3)9(8)12(17)11(5)16/h4,14,16H,1-3H3 1836.0;743.0 2 196.0653:[C]([C])C([c]c([c]c([c]O[C])O[C])[O])=O;249.0678:C=1([C])[C]c2c([c]c(c(c2C(C1[O])=O)O[C])O[C])[O] 264.063388104 CNP0235436 C13H12O6 196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA DRMWUIZYRWGHQN 108.6218696741901 196.0653_999.0;249.0678_91.0 2 13 513 513_CNP0235436 0.0054202153907550185
0.3126946057946129 InChI=1S/C14H16OS2/c1-11-4-6-12(7-5-11)13(15)10-14-16-8-2-3-9-17-14/h4-7,10H,2-3,8-9H2,1H3 1572.0;348.0;1768.0;743.0 2 79.0217:[c]([c])c([c])[C]=O;91.0545:[c]1[c]c([C])[c][c][c]1;180.9838:[c]([c])c([c][c])C([C]=C([S])[S])=O;249.0678:[C]1[C][C]SC(=[C][C]c2[c][c]c([C])[c][c]2)S[C]1 264.064257132 CNP0107420 C14H16OS2 79.0217:[C5H3O]+;91.0545:[C7H7]+;180.9838:[C8H5OS2]+;249.0678:[C14H16S2]+H+ UHFFFAOYSA FMXXKTPUUHTWBK 72.19048426997966 79.0217_99.9;91.0545_193.1;180.9838_93.2;249.0678_91.0 4 13 513 513_CNP0107420 0.004758337407134897
1.0 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20) 1629.0;1629.0;918.0;1772.0;1324.0;1058.0;843.0 2 94.0406:[c]1[c]c(=[N])n[c]n1;121.0288:[c]([c][c]C([N])=O)c([c])[N];148.0614:[c]1[c]c([c][c]c1[N][c])C([N])=O;181.0419:[c]1[c][c][c][c]c1[N]c2n[c][c]c(=[N])n2;196.0646:[c]1[c][c]c2c([c]1)nc([N]c([c])[c])nc2=[N];219.0686:[c]1[c][c]c(c([c]1)n[c][N]c2[c][c][c][c][c]2)c=[N];262.1122:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C][N])nc2=[N] 279.112010036 CNP0242863 C15H13N5O 94.0406:[C4H2N3+H]+H+;121.0288:[C6H6N2O-H]+;148.0614:[C8H7N2O]+H+;181.0419:[C10H7N4-2H]+;196.0646:[C11H9N4-H]+;219.0686:[C14H10N3-H]+;262.1122:[C15H13N5-H]+ UHFFFAOYSA XBSGOYCPMWEADN 179.40502271670462 94.0406_66.6;121.0288_88.8;148.0614_104.8;181.0419_108.5;196.0646_999.0;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0242863 1.0
0.9673465803143692 InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3 1256.0;732.0;1056.0;620.0;832.0;696.0;360.0 2 121.0288:[C]([C][O])([O])S[C]=[N];148.0614:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0235:[C]([C][O])([C]([O])S[C]=[N])[O];164.0146:[C]1([C]O[C]([C]([C]1[O])[O])[S])[O];181.0419:[C]1([C])[C]([C]([C]([C](O1)[S])[O])[O])[O];219.0686:[C]([C])C(=[N])S[C]1[C]([C]([C]([C]O1)[O])[O])[O];262.1122:[C]([C])[C]([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 279.11404377200006 CNP0358681 C11H21NO5S 121.0288:[C3H4NO2S+2H]+H+;148.0614:[C6H10O4+H]+H+;149.0235:[C4H6NO3S]+H+;164.0146:[C5H8O4S]+;181.0419:[C6H10O4S+2H]+H+;219.0686:[C8H12NO4S]+H+;262.1122:[C11H19NO4S]+H+ UHFFFAOYSA XGUOFQJGBKLFKO 173.54683521622593 121.0288_88.8;148.0614_104.8;149.0235_185.0;164.0146_60.4;181.0419_108.5;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0358681 0.04102244785803604
0.93445619084109 InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17) 2035.0;1573.0;1672.0;1774.0;1466.0;2169.0;843.0 2 94.0406:[C]([C][c]n[c][n])[n];121.0288:[C]([C])n1[c]n[c][c]c1=O;148.0614:[c]1[c]c2c(c(n([C])[c]n2)=O)n1;181.0419:[c]1[c][c]c([c][c]1)c2[c]c(n([C])[c]n2)=O;196.0646:[c]1[c][c]c2c([c]1)nc([c]2)c(n([C][C])[c])=O;219.0686:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C][c][c])[c]3;262.1122:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C]c4[c]n[c]n4)[c]3 279.112010036 CNP0366522 C15H13N5O 94.0406:[C4H6N3-2H]+;121.0288:[C6H5N2O]+;148.0614:[C7H4N3O+H]+H+;181.0419:[C11H7N2O-2H]+;196.0646:[C12H10N2O-2H]+;219.0686:[C14H11N3-2H]+;262.1122:[C15H13N5-H]+ UHFFFAOYSA DEMSCJBXAZJNEX 167.64613414561103 94.0406_66.6;121.0288_88.8;148.0614_104.8;181.0419_108.5;196.0646_999.0;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0366522 0.041248530432468164
0.8731376053308165 InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18) 1201.0;1889.0;1772.0;1877.0;1070.0;820.0 2 121.0288:[c]1[c]nc([C][C]O[C])n1;148.0614:[c]([c])[c]-c1[c]nc([C][C][O])n1;164.0146:[c]([c]c(c([c])-c1[c]n[c]n1)F)F;196.0646:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;219.0686:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])[N])n2)F)F;262.1122:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])N([C])[C][C])n2)F)F 279.11831854 CNP0338524 C14H15F2N3O 121.0288:[C6H7N2O-2H]+;148.0614:[C8H7N2O]+H+;164.0146:[C8H4F2N2-2H]+;196.0646:[C9H7F2N3]+H+;219.0686:[C11H8F2N3-H]+;262.1122:[C14H15F2N3-H]+ UHFFFAOYSA TUOVMZWJAJKDBF 156.6452719191842 121.0288_88.8;148.0614_104.8;164.0146_60.4;196.0646_999.0;219.0686_49.3;262.1122_160.3 6 9 427 427_CNP0338524 0.03939884086477168
0.6877515416810376 InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 908.0;305.0;360.0 2 148.0614:[C]([C])(C(=O)[O])N([C])C(=O)[O];149.0235:[C]([C][C]C(=O)[O])S([C])=O;262.1122:[C]([C][C]([C]=O)N([C])C(=O)OC([C])([C])[C])S([C])=O 279.11404377200006 CNP0361724 C11H21NO5S 148.0614:[C5H7NO4+2H]+H+;149.0235:[C5H9O3S]+;262.1122:[C11H19NO4S]+H+ UHFFFAOYSA CHRHIWCSFKPSGZ 123.38608095873518 148.0614_104.8;149.0235_185.0;262.1122_160.3 3 9 427 427_CNP0361724 0.03532856302399739
1.0 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20) 1423.0;305.0;1148.0;1529.0;918.0;1018.0;1324.0;1977.0;1248.0;843.0 2 91.0536:[c]1[c][c]c([c][c]1)[c];121.0514:[c]1[c]c([c][c][c]1)C([N])=O;121.0842:[c]1[c]c([c][c]c1[N])[C][N];123.0659:[c]([c][c]C([N])=O)c([c])[N];148.0618:[c]1[c]c([c][c]c1[N][c])C([N])=O;149.0639:[c]1[c]c([c][c]c1[N][c])C([N])=O;196.0649:[c]1[c][c]c2c([c]1)nc([N]c([c])[c])nc2=[N];197.0666:[c]1[c]c([c][c]c1[N][c]n[c][c][c])C([N])=O;245.0844:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C])nc2=[N];262.1113:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C][N])nc2=[N] 279.112010036 CNP0242863 C15H13N5O 91.0536:[C7H4+2H]+H+;121.0514:[C7H6NO]+H+;121.0842:[C7H7N2+H]+H+;123.0659:[C6H6N2O]+H+;148.0618:[C8H7N2O]+H+;149.0639:[C8H7N2O+H]+H+;196.0649:[C11H9N4-H]+;197.0666:[C11H8N3O-H]+;245.0844:[C15H11N4-2H]+;262.1113:[C15H13N5-H]+ UHFFFAOYSA XBSGOYCPMWEADN 238.3641875976274 91.0536_43.8;121.0514_203.9;121.0842_85.6;123.0659_64.2;148.0618_336.4;149.0639_76.5;196.0649_999.0;197.0666_93.8;245.0844_69.3;262.1113_152.9 10 17 562 562_CNP0242863 1.0
0.9977204362098084 InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18) 1201.0;2089.0;1001.0;1889.0;853.0;1772.0;348.0;1877.0;1977.0;789.0;820.0 2 121.0514:[c]1[c]nc([C][C]O[C])n1;121.0842:[c]([c])-c1[c]nc([C][C])n1;123.0659:[c]1[c]nc([C][C]O[C])n1;148.0618:[c]([c])[c]-c1[c]nc([C][C][O])n1;149.0639:[C]1[C][N][C]([C]O1)c2n[c][c]n2;164.0135:[c]([c]c(c([c])-c1[c]n[c]n1)F)F;179.0432:[c]1[c]c([c]c(c1-c2[c]n[c]n2)F)F;196.0649:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;197.0666:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;245.0844:[c]1[c][c][c]c(c1-c2[c]nc([C]3[C]O[C][C][N]3)n2)F;262.1113:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])N([C])[C][C])n2)F)F 279.11831854 CNP0338524 C14H15F2N3O 121.0514:[C6H7N2O-2H]+;121.0842:[C7H6N2+2H]+H+;123.0659:[C6H7N2O]+;148.0618:[C8H7N2O]+H+;149.0639:[C7H9N3O-2H]+;164.0135:[C8H4F2N2-2H]+;179.0432:[C9H5F2N2]+;196.0649:[C9H7F2N3]+H+;197.0666:[C9H7F2N3+H]+H+;245.0844:[C13H12FN3O]+;262.1113:[C14H15F2N3-H]+ UHFFFAOYSA TUOVMZWJAJKDBF 237.82082122670144 121.0514_203.9;121.0842_85.6;123.0659_64.2;148.0618_336.4;149.0639_76.5;164.0135_48.9;179.0432_41.8;196.0649_999.0;197.0666_93.8;245.0844_69.3;262.1113_152.9 11 17 562 562_CNP0338524 0.02911113908289189
0.8266746353856952 InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17) 1573.0;1673.0;1672.0;1061.0;1466.0;448.0;843.0 2 121.0514:[C]([C])n1[c]n[c][c]c1=O;123.0659:[C]([C])n1[c]n[c][c]c1=O;148.0618:[c]1[c]c2c(c(n([C])[c]n2)=O)n1;149.0639:[C]([C]c1[c]n[c]n1)n([c])c=O;196.0649:[c]1[c][c]c2c([c]1)nc([c]2)c(n([C][C])[c])=O;197.0666:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C])c3=O;262.1113:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C]c4[c]n[c]n4)[c]3 279.112010036 CNP0366522 C15H13N5O 121.0514:[C6H5N2O]+;123.0659:[C6H5N2O+H]+H+;148.0618:[C7H4N3O+H]+H+;149.0639:[C7H8N3O-H]+;196.0649:[C12H10N2O-2H]+;197.0666:[C11H8N3O-H]+;262.1113:[C15H13N5-H]+ UHFFFAOYSA DEMSCJBXAZJNEX 197.04962787127607 121.0514_203.9;123.0659_64.2;148.0618_336.4;149.0639_76.5;196.0649_999.0;197.0666_93.8;262.1113_152.9 7 17 562 562_CNP0366522 0.02720594528902439
0.7831011325498635 InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3 708.0;732.0;1056.0;620.0;632.0;808.0;360.0 2 121.0514:[C]([C][O])([C]([C][O])[O])[O];148.0618:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0244:[C]([C][O])([C]([O])S[C]=[N])[O];164.0135:[C]1([C]O[C]([C]([C]1[O])[O])[S])[O];179.0432:[C]1([C])[C]([C]([C]([C](O1)[S])[O])[O])[O];245.0844:[C]([C])([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];262.1113:[C]([C])[C]([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 279.11404377200006 CNP0358681 C11H21NO5S 121.0514:[C4H8O4]+H+;148.0618:[C6H10O4+H]+H+;149.0244:[C4H6NO3S]+H+;164.0135:[C5H8O4S]+;179.0432:[C6H10O4S]+H+;245.0844:[C10H16NO4S-H]+;262.1113:[C11H19NO4S]+H+ UHFFFAOYSA XGUOFQJGBKLFKO 186.6632652670301 121.0514_203.9;148.0618_336.4;149.0244_81.6;164.0135_48.9;179.0432_41.8;245.0844_69.3;262.1113_152.9 7 17 562 562_CNP0358681 0.02601175284892364
0.6364571915592455 InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 908.0;305.0;765.0;360.0 2 148.0618:[C]([C])(C(=O)[O])N([C])C(=O)[O];149.0244:[C]([C][C]C(=O)[O])S([C])=O;245.0844:[C]([C][C]([C]=O)[N]C(=O)OC([C])([C])[C])S([C])=O;262.1113:[C]([C][C]([C]=O)N([C])C(=O)OC([C])([C])[C])S([C])=O 279.11404377200006 CNP0361724 C11H21NO5S 148.0618:[C5H7NO4+2H]+H+;149.0244:[C5H9O3S]+;245.0844:[C10H16NO4S-H]+;262.1113:[C11H19NO4S]+H+ UHFFFAOYSA CHRHIWCSFKPSGZ 151.70860140668708 148.0618_336.4;149.0244_81.6;245.0844_69.3;262.1113_152.9 4 17 562 562_CNP0361724 0.02401861374524362
1.0 InChI=1S/C10H19NO4/c1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6/h2,6-15H,1,3-5H2 1101.0;958.0;653.0;653.0;753.0;1013.0;348.0;1465.0;1058.0;348.0;753.0;1144.0;1001.0;653.0;1001.0;1201.0;753.0;1113.0;1244.0;1101.0;696.0;753.0;653.0;1365.0 2 44.0497:[C]([C])[N];69.0704:[C](=[C])[C][C][C];79.0561:[C](=[C])[C][C][C][C];82.0405:[C]([C])[C][C][C][O];91.0537:[C]([C][O])([C][O])[N];102.0925:[C]([C])[C][N][C][C][O];103.0547:[C]([C])([C]([C][O])[O])[N];105.0457:[C]([C][O])[C]([C][O])[O];117.057:[C]([C])[C]([C]([C][O])[O])[O];120.0812:[C]([C])[C]([C]([C][O])[O])[O];121.0848:[C]([C][O])([C]([C][O])[O])[N];123.0669:[C](=[C])[C][C][C]([C][C][O])[N];128.0589:[C]([C])[C][N][C]([C][O])[C][O];130.0654:[C]([C])[C][C]([C]([C][O])[O])[O];131.0498:[C]1([C][N][C][C]([C]1[O])[O])[O];133.0518:[C]([C][O])[C]([C]([C][O])[O])[O];135.0541:[C]([C][O])[C]([C]([C][O])[O])[O];146.0965:[C]([C])[C][C][C]([C]([C][O])[O])[O];148.0754:[C]([C][O])[C]([C]([C]([C])[O])[O])[O];150.0778:[C]([C][O])([C]([C]([C][O])[O])[O])[N];151.0803:[C]([C][O])([C]([C]([C][O])[O])[O])[N];162.0782:[C]1([C][O])[C]([C]([C]([C][N]1)[O])[O])[O];174.0891:[C]([C])[C][C]([C]([C]([C][C][O])[O])[O])[O];191.1191:[C]([C])[C]1[C]([C]([C]([C]([C][O])[N]1)[O])[O])[O] 217.131408088 CNP0131976 C10H19NO4 44.0497:[C2H4N+H]+H+;69.0704:[C5H8]+H+;79.0561:[C6H7]+;82.0405:[C5H8O-2H]+;91.0537:[C3H7NO2+H]+H+;102.0925:[C5H10NO+H]+H+;103.0547:[C4H8NO2]+H+;105.0457:[C4H8O3]+H+;117.057:[C5H9O3]+;120.0812:[C5H9O3+2H]+H+;121.0848:[C4H9NO3+H]+H+;123.0669:[C7H10NO-H]+;128.0589:[C6H12NO2-2H]+;130.0654:[C6H11O3-H]+;131.0498:[C5H8NO3]+H+;133.0518:[C5H10O4-H]+;135.0541:[C5H10O4]+H+;146.0965:[C7H12O3+H]+H+;148.0754:[C6H11O4]+H+;150.0778:[C5H11NO4]+H+;151.0803:[C5H11NO4+H]+H+;162.0782:[C6H12NO4]+;174.0891:[C8H15O4-H]+;191.1191:[C8H16NO4]+H+ UHFFFAOYSA SLLDHXKXDFLVPF 312.08441811067564 44.0497_12.5;69.0704_23.7;79.0561_10.7;82.0405_15.7;91.0537_72.4;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;120.0812_374.6;121.0848_42.5;123.0669_32.5;128.0589_27.5;130.0654_18.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;146.0965_64.9;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 24 39 374 374_CNP0131976 1.0
0.7095192477118194 InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1 1818.0;1834.0;2550.0;1324.0;1785.0;2650.0;2038.0;1224.0;1686.0;1786.0;1834.0;1573.0;2081.0;1981.0;2081.0;1224.0;1934.0;1070.0;2038.0;1834.0;1675.0;1584.0;1684.0;610.0;753.0;753.0 2 44.0497:[C]([C])[n+];79.0301:[c]1[c]n[n+]c1[c];79.0561:[c]([C])[c][c][c][c];82.0405:[c]([C])[c][c]O[C];91.0537:c1([C])[c][c][c][c][c]1;93.071:c([C])([c][c][c][c])[c];94.0398:[c]([c][n])c([c])O[C];96.0565:c([C])([c])[c][c]O[C];103.0547:c1([C])[c][c]c([c])[c][c]1;104.0589:c1([C])[c][c]c([c])[c][c]1;105.0457:[c]([C])[c]c1[c][c]n[n+]1;106.0408:[c]1[c][c][c]c([c]1)O[C];108.0436:[c]([c]n[C])c([c])O[C];109.0519:[c]([c]n[C])c([c])O[C];120.0812:[C]([C])[C][n+][c][c]c([C])[c];121.0848:[C]1[C][C]n2[c][c][c][n+]2[C]1;123.0669:c1([c]n[n+]c1[c])[c]O[C];131.0498:c1([C])[c]c2c([c]n[n+]2)[c][c]1;133.0518:[c]([C])[c]c([c]c([c])[n+])O[C];135.0541:c1([c]n[n+]c1[c])c([c])O[C];148.0754:c1([C])[c][c]c([c][n])c([c]1)O[C];150.0778:[C]1[C][C]n2[c]c([c][n+]2[C]1)[c][O];151.0803:[C]1[C][C]n2[c]c([c][n+]2[C]1)[c][O];162.0782:c1([C])[c]c2c([c]n[n+]2)c([c]1)O[C];174.0891:c1([C])[c]c2c([c]n([C])[n+]2)c([c]1)O[C];191.1191:[C]([C])[n+]1c2[c]c([C])[c]c(c2[c]n1)O[C] 217.13353958409 CNP0080055 C13H17N2O+ 44.0497:[C2H4N+H]+H+;79.0301:[C4H2N2]+H+;79.0561:[C6H5+H]+H+;82.0405:[C5H7O-H]+;91.0537:[C7H4+2H]+H+;93.071:[C7H6+2H]+H+;94.0398:[C5H5NO-H]+;96.0565:[C6H8O]+;103.0547:[C8H5+H]+H+;104.0589:[C8H5+2H]+H+;105.0457:[C6H5N2]+;106.0408:[C7H5O]+H+;108.0436:[C6H7NO-H]+;109.0519:[C6H7NO]+;120.0812:[C8H11N-H]+;121.0848:[C7H9N2]+;123.0669:[C6H5N2O+H]+H+;131.0498:[C8H5N2+H]+H+;133.0518:[C8H8NO-H]+;135.0541:[C7H6N2O]+H+;148.0754:[C9H9NO]+H+;150.0778:[C8H9N2O]+H+;151.0803:[C8H9N2O+H]+H+;162.0782:[C9H9N2O]+H+;174.0891:[C10H11N2O-H]+;191.1191:[C11H13N2O+H]+H+ UHFFFAOYSA JSHCZILBYOPDBD 221.42990156046747 44.0497_12.5;79.0301_10.0;79.0561_10.7;82.0405_15.7;91.0537_72.4;93.071_15.5;94.0398_13.5;96.0565_19.0;103.0547_69.9;104.0589_12.0;105.0457_17.0;106.0408_10.5;108.0436_57.4;109.0519_30.0;120.0812_374.6;121.0848_42.5;123.0669_32.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 26 39 374 374_CNP0080055 0.0064058823059644065
0.6364643532799722 InChI=1S/C11H15N5/c1-2-4-8-15(7-3-1)10-5-6-11-12-13-14-16(11)9-10/h5-6,9H,1-4,7-8H2 1514.0;1058.0;753.0;1714.0;2020.0;2042.0;653.0;2082.0;753.0;753.0;2042.0;2242.0;1123.0;1224.0;1324.0;2021.0;1818.0;1714.0;1514.0;710.0 2 44.0497:[C]([C])[N];69.0704:[C]([C][C])[C][C];79.0301:[c]([c])c([n])n[c];82.0405:[c]([c])[c]nn[n];94.0398:[c]([c])c([n])n([c])[n];96.0565:[c]([c])c([n])n([c])[n];106.0408:[c]1[c][c][c]n(c1[n])[n];108.0436:[c]([c])c1nnnn1[c];109.0519:[c]([c])c1nnnn1[c];120.0812:[C]([C])[C]N([C])c([c][c])[c];121.0848:[c]1[c]c([c]n[c]1)N([C])[C];131.0498:[c]1[c]c([c]nc1[n])N([C])[C];133.0518:[c]1[c]c([c]nc1[n])N([C])[C];135.0541:[c]1[c]c([c]n2c1nnn2)[N];148.0754:[c]1[c]c([c]nc1[n])N([C][C])[C];150.0778:[c]1[c]c([c]n(c1[n])[n])N([C])[C];151.0803:[C]([C])N([C])[c][c]n1[c]nnn1;162.0782:[c]1[c]c([c]n2c1nnn2)[N][C][C];174.0891:[C]([C])[C][N]c1[c][c]c2nnnn2[c]1;191.1191:[C]([C])[C][C][N]c1[c][c]c2nnnn2[c]1 217.13274548 CNP0294600 C11H15N5 44.0497:[C2H4N+H]+H+;69.0704:[C5H10-H]+;79.0301:[C4H3N2]+;82.0405:[C3H2N3+H]+H+;94.0398:[C4H3N3]+H+;96.0565:[C4H3N3+2H]+H+;106.0408:[C5H3N3]+H+;108.0436:[C4H3N4]+H+;109.0519:[C4H3N4+H]+H+;120.0812:[C8H11N-H]+;121.0848:[C7H7N2+H]+H+;131.0498:[C7H7N3-2H]+;133.0518:[C7H7N3]+;135.0541:[C5H3N5+H]+H+;148.0754:[C8H9N3]+H+;150.0778:[C7H7N4+2H]+H+;151.0803:[C6H7N5+H]+H+;162.0782:[C7H7N5]+H+;174.0891:[C8H9N5-H]+;191.1191:[C9H11N5+H]+H+ UHFFFAOYSA WIRKSUFUJLZROI 198.6306073415676 44.0497_12.5;69.0704_23.7;79.0301_10.0;82.0405_15.7;94.0398_13.5;96.0565_19.0;106.0408_10.5;108.0436_57.4;109.0519_30.0;120.0812_374.6;121.0848_42.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 20 39 374 374_CNP0294600 0.006084733667315196
0.5502961213642 InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1 610.0;1158.0;1572.0;1572.0;1920.0;1058.0;2032.0;610.0;710.0;708.0;808.0;1572.0;708.0;1834.0;796.0;2034.0;1672.0 2 44.0497:[C]([C])[N];79.0561:[c]([c][c][c][C])[c];82.0405:[c]([c])c([c][C])[O];91.0537:[c]1[c][c]c([C])[c][c]1;94.0398:[c]1[c][c][c]c([c]1)[O];96.0565:[C]([C])[C]1[C][c][c]O1;106.0408:[c]1[c][c]c([C])c([c]1)[O];123.0669:[C]([C])C1([C][c][c]O1)[C]=[N+];131.0498:[c]1[c][c]c2[C][C]([C])Oc2[c]1;133.0518:[C]([C])C1([C]c([c])[c]O1)[C]=[N+];135.0541:[C]1[C][N+]=C([C]2[C][c][c]O2)[N]1;148.0754:[c]1[c][c]c2[C][C]([C]=[N+])Oc2[c]1;150.0778:[C]1[C][N+]=C(C2([C])[C][c][c]O2)[N]1;151.0803:[C]1[C][N+]=C(C2([C])[C][c][c]O2)[N]1;162.0782:[c]1[c][c]c2[C][C](C(=[N+])[N])Oc2[c]1;174.0891:[C]([C])C1([C]c2[c][c][c][c]c2O1)[C]=[N+];191.1191:[C]([C])C1([C]c2[c][c][c][c]c2O1)C(=[N+])[N] 217.13353958409 CNP0180007 C13H17N2O+ 44.0497:[C2H5N]+H+;79.0561:[C6H6]+H+;82.0405:[C5H4O+H]+H+;91.0537:[C7H6]+H+;94.0398:[C6H4O+H]+H+;96.0565:[C6H7O]+H+;106.0408:[C7H6O]+;123.0669:[C7H8NO]+H+;131.0498:[C9H8O-H]+;133.0518:[C8H9NO-2H]+;135.0541:[C7H8N2O-H]+;148.0754:[C9H7NO+2H]+H+;150.0778:[C8H10N2O]+;151.0803:[C8H10N2O]+H+;162.0782:[C9H8N2O+H]+H+;174.0891:[C11H12NO]+;191.1191:[C11H13N2O+H]+H+ UHFFFAOYSA RATZLMXRALDSJW 171.7388448245081 44.0497_12.5;79.0561_10.7;82.0405_15.7;91.0537_72.4;94.0398_13.5;96.0565_19.0;106.0408_10.5;123.0669_32.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 17 39 374 374_CNP0180007 0.005759785808425444
0.3466154407746677 InChI=1S/C10H19NO4/c1-6-10(11-7(2)12)8(13-3)5-9(14-4)15-6/h6,8-10H,5H2,1-4H3,(H,11,12) 1256.0;808.0;808.0;808.0;1268.0;796.0;1113.0;1213.0;1244.0;1168.0;696.0 2 102.0925:[C]([C])[C][C]([C])O[C];103.0547:[C]([C]O[C])N=[C][O];105.0457:[C]([C][C](O[C])[O])[O];109.0519:[C]([C])=N[C][C]([C])O[C];117.057:[C]([C][C](O[C])[O])O[C];120.0812:[C]([C][C](O[C])[O])O[C];123.0669:[C]([C])[C]([C]O[C])N=[C][C];128.0589:C([C])(=N[C][C]([C])O[C])[O];130.0654:[C]([C][C](O[C])[O])([C])O[C];146.0965:[C]([C])O[C]([C][C]O[C])O[C];191.1191:C([C])(=N[C][C]([C][C](O[C])[O])O[C])[O] 217.131408088 CNP0256206 C10H19NO4 102.0925:[C6H11O+2H]+H+;103.0547:[C4H6NO2+2H]+H+;105.0457:[C4H7O3+H]+H+;109.0519:[C6H9NO-2H]+;117.057:[C5H10O3-H]+;120.0812:[C5H10O3+H]+H+;123.0669:[C7H11NO-2H]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H11O3-H]+;146.0965:[C7H14O3]+;191.1191:[C8H15NO4+H]+H+ UHFFFAOYSA ZLKWMOWLCYLBCC 108.17327814233757 102.0925_15.0;103.0547_69.9;105.0457_17.0;109.0519_30.0;117.057_10.0;120.0812_374.6;123.0669_32.5;128.0589_27.5;130.0654_18.5;146.0965_64.9;191.1191_20.7 11 39 374 374_CNP0256206 0.004964241682685779
0.346347993090786 InChI=1S/C10H19NO4/c1-9(12)11-3-4-14-8-10(7-11)15-6-5-13-2/h10H,3-8H2,1-2H3 1070.0;808.0;808.0;1125.0;765.0;708.0;1113.0;1025.0;865.0;765.0;1168.0;653.0 2 44.0497:[C][C][N];82.0405:[C]([C])O[C]([C])[C];102.0925:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][O])O[C][C][O];117.057:[C]([C]O[C])O[C][C][O];120.0812:[C]([C]O[C])O[C][C][O];128.0589:[C]1[C]N([C][C][C]O1)[C]=O;130.0654:[C]([C][O])O[C]([C])[C]O[C];131.0498:C([C])([N][C][C]([C][O])[O])=O;146.0965:[C]([C]O[C])O[C]([C])[C]O[C];191.1191:[C]([C]O[C])O[C]([C][N]C([C])=O)[C][O] 217.131408088 CNP0015334 C10H19NO4 44.0497:[C2H4N+H]+H+;82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7O3+H]+H+;117.057:[C5H10O3-H]+;120.0812:[C5H10O3+H]+H+;128.0589:[C6H9NO2]+H+;130.0654:[C6H11O3-H]+;131.0498:[C5H8NO3]+H+;146.0965:[C7H14O3]+;191.1191:[C8H15NO4+H]+H+ UHFFFAOYSA GMMUXXOZVHKAQS 108.08981188753826 44.0497_12.5;82.0405_15.7;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;120.0812_374.6;128.0589_27.5;130.0654_18.5;131.0498_14.0;146.0965_64.9;191.1191_20.7 12 39 374 374_CNP0015334 0.004846687322002002
0.2062910996412975 InChI=1S/C10H19NO4/c1-5(2)7(12)10(14)15-8(6(3)4)9(11)13/h5-8,12H,1-4H3,(H2,11,13) 360.0;896.0;920.0;908.0;696.0;796.0;460.0;808.0;908.0 2 82.0405:[C]([C])([C])[C][C]=O;102.0925:[C]([C])([C])[C]C(=[N])[O];103.0547:[C]([C])[C](C(=[N])[O])[O];105.0457:[C]([C])[C](C(=O)[O])[O];117.057:[C]([C])([C])[C](C(=O)[O])[O];128.0589:[C]([C])([C])[C]([C]=[N])O[C]=O;130.0654:[C]([C])([C])[C]OC([C][O])=O;131.0498:[C]([C])[C](C(=[N])[O])O[C]=O;162.0782:[C]([C])[C](C(=O)O[C]C(=[N])[O])[O] 217.131408088 CNP0073685 C10H19NO4 82.0405:[C5H8O-2H]+;102.0925:[C5H10NO+H]+H+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H6O3+2H]+H+;117.057:[C5H9O3]+;128.0589:[C6H7NO2+2H]+H+;130.0654:[C6H10O3]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AFQXBFSUWNVPRZ 64.38023779296574 82.0405_15.7;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;128.0589_27.5;130.0654_18.5;131.0498_14.0;162.0782_59.9 9 39 374 374_CNP0073685 0.0042834388466447245
0.1934739848126988 InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13) 1061.0;765.0;348.0;808.0;448.0;448.0;448.0;348.0 2 44.0497:[C]([C])[N];69.0704:[C]([C][C][C])[C];102.0925:[C]([C])[C]N=C([C])[O];105.0457:[C]([C])(C(=O)O[C])[O];117.057:[C]([C])OC([C]([C])[O])=O;128.0589:[C]([C][C][C][O])[C]N=[C][O];130.0654:[C]([C])[C]OC([C]([C])[O])=O;146.0965:[C][C][C][C]OC([C]([C])[O])=O 217.131408088 CNP0355312 C10H19NO4 44.0497:[C2H4N+H]+H+;69.0704:[C5H10-H]+;102.0925:[C5H10NO+H]+H+;105.0457:[C4H7O3+H]+H+;117.057:[C5H9O3]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H11O3-H]+;146.0965:[C7H13O3]+H+ UHFFFAOYSA OWGSCFXHUSTPCK 60.3802159698248 44.0497_12.5;69.0704_23.7;102.0925_15.0;105.0457_17.0;117.057_10.0;128.0589_27.5;130.0654_18.5;146.0965_64.9 8 39 374 374_CNP0355312 0.0043999264773930515
0.1839415236657413 InChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13) 460.0;765.0;1173.0;720.0;808.0;908.0;753.0 2 82.0405:[C]([C])[C]([C])[C]=O;94.0398:[C]([C])[C]([C][N])[C]=O;102.0925:[C]([C])[C][C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:[C]([C])[C]([C]N=[C][O])[C]=O;131.0498:[C]([C])([C]N=[C][O])C(=O)[O];162.0782:[C]([C])[C]([C]N=C([O])[O])C(=O)[O] 217.131408088 CNP0061729 C10H19NO4 82.0405:[C5H7O-H]+;94.0398:[C5H6NO-2H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H9NO2]+H+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA NEIGWFMADWPGEL 57.40528337961394 82.0405_15.7;94.0398_13.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 7 39 374 374_CNP0061729 0.004277294354339745
0.17640545728693 InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) 460.0;765.0;696.0;808.0;908.0;753.0 2 82.0405:[C]([C])([C])[C][C]=O;102.0925:[C]([C])([C])[C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:C([C])([C])([C])OC(=N[C])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])([C])[C](C(=O)[O])N=C([O])[O] 217.131408088 CNP0051590 C10H19NO4 82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA SZXBQTSZISFIAO 55.0533944889392 82.0405_15.7;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 6 39 374 374_CNP0051590 0.004275540821553827
0.17640545728693 InChI=1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13) 460.0;765.0;696.0;808.0;908.0;753.0 2 82.0405:[C]([C])[C][C][C]=O;102.0925:[C]([C])[C][C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:C([C])([C])([C])OC(=N[C])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])[C][C](C(=O)[O])N=C([O])[O] 217.131408088 CNP0144154 C10H19NO4 82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA INWOAUUPYIXDHN 55.0533944889392 82.0405_15.7;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 6 39 374 374_CNP0144154 0.004313038541634362
0.1601846039289181 InChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15) 896.0;765.0;696.0;1173.0;796.0;1556.0;753.0 2 82.0405:[C]([C])([C])[C][C]=O;94.0398:[C]([C])([C])[C]([C]=O)[N];102.0925:[C]([C])([C])[C]([C][O])[N];103.0547:[C]([C])[C](C(=[N])[O])[O];128.0589:[C]([C])([C])[C](C(=N[C])[O])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])[C](C(=O)[O])N=C([C][O])[O] 217.131408088 CNP0147044 C10H19NO4 82.0405:[C5H7O-H]+;94.0398:[C5H6NO-2H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AMBDHXBXGARDLW 49.99111890744547 82.0405_15.7;94.0398_13.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 7 39 374 374_CNP0147044 0.004736599540670714
0.1297505382718863 InChI=1S/C10H19NO4/c1-5-14-9(12)7(3)11-8(4)10(13)15-6-2/h7-8,11H,5-6H2,1-4H3 653.0;920.0;720.0;908.0;753.0 2 44.0497:[C]([C])[N];102.0925:[C]([C])[N][C]([C])[C]=O;103.0547:[C]([C])(C(=O)O[C])[N];128.0589:[C]([C])([C]=O)[N][C]([C])[C]=O;162.0782:[C]([C])(C(=O)[O])[N][C]([C])C(=O)[O] 217.131408088 CNP0017592 C10H19NO4 44.0497:[C2H5N]+H+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H9NO2]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AYAHWQXUCZEGLE 40.49312123612858 44.0497_12.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;162.0782_59.9 5 39 374 374_CNP0017592 0.003956322576981406
0.0619979522839791 InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 610.0;765.0;808.0;708.0 2 44.0497:[N+]([C])[C];102.0925:[C]([C][N+]([C])([C])[C])[O];128.0589:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0654:[C]([C])C(=O)O[C][C][C]=O 217.131408088 CNP0082874 C10H19NO4 44.0497:[C2H6N]+;102.0925:[C5H12NO]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H8O3+H]+H+ UHFFFAOYSA UFAHZIUFPNSHSL 19.348594862599068 44.0497_12.5;102.0925_15.0;128.0589_27.5;130.0654_18.5 4 39 374 374_CNP0082874 0.003693773215675467
1.0 InChI=1S/C15H13N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-4,6,8,19H,5,7H2,(H2,16,18,20) 2141.0;348.0;448.0;653.0;753.0;696.0;796.0;1101.0;2142.0;2385.0;2077.0;1834.0;1877.0;1263.0;1263.0 2 91.054:[c][c][c][c][c][C][C];94.0401:[c]1[c][c]nc(=[N])n1;96.0559:[c]1[c][c]nc(=[N])n1;121.0512:[c]1[c]c([C]=[N])nc(=[N])n1;122.0587:[c]1[c]c([C]=[N])nc(=[N])n1;135.0545:[c]1[c]c([C]=N[C])nc(=[N])n1;136.0647:[c]1[c]c([C]=N[C])nc(=[N])n1;140.0275:[c]1[c][c]c2[c]c([C]=[N])nc2[c]1;148.0612:[c]1[c]c(C([c][n])=[N])nc(=[N])n1;180.0347:[c]1[c]c([C]c2[c][c]c([c])n2)nc(=[N])n1;181.0417:[C]1[C]c2c([c])[c]nc2C([c]nc=[N])=N1;196.0652:[C]1[C]c2[c][c]nc2C(c([c][c])nc=[N])=N1;197.0674:[c]1[c]c(C(c2[c][c]c([c])n2)=[N])nc(=[N])n1;208.0654:[c]1[c][c]c2[c]c(C(c([c][c][n])[n])=[N])nc2[c]1;209.0697:[c]1[c][c]c2[c]c(C(c([c][c][n])[n])=[N])nc2[c]1 263.117095416 CNP0425330 C15H13N5 91.054:[C7H7]+;94.0401:[C4H4N3]+;96.0559:[C4H4N3+H]+H+;121.0512:[C5H4N4]+H+;122.0587:[C5H4N4+H]+H+;135.0545:[C6H6N4]+H+;136.0647:[C6H6N4+H]+H+;140.0275:[C9H5N2-H]+;148.0612:[C6H5N5]+H+;180.0347:[C10H6N4-2H]+;181.0417:[C10H7N4-2H]+;196.0652:[C11H8N4]+;197.0674:[C10H6N5]+H+;208.0654:[C12H8N4]+;209.0697:[C12H8N4]+H+ UHFFFAOYSA NFXSUBLDOSKHAN 180.8404749941104 91.054_15.8;94.0401_14.7;96.0559_28.9;121.0512_36.8;122.0587_78.9;135.0545_15.0;136.0647_11.3;140.0275_12.1;148.0612_97.3;180.0347_11.3;181.0417_49.9;196.0652_999.0;197.0674_65.7;208.0654_155.1;209.0697_10.8 15 29 502 502_CNP0425330 1.0
0.3275903896105211 InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3 696.0;696.0;796.0;896.0;796.0;696.0;796.0;808.0 2 121.0512:[C]([C][O])([C]([C][O])[O])[O];122.0587:[C]([C][O])([C]([C][O])[O])[O];123.0667:[C]([C][O])([C]([C][O])[O])[O];133.0384:[C]([C])([C]([C]([C][O])[O])[O])[O];135.0545:[C]([C])([C]([C]([C][O])[O])[O])[O];136.0647:[C]([C])([C]([C]([C][O])[O])[O])[O];140.0275:[C]([C][C]N=C=S)[C][C][O];148.0612:[C]([C])[C]([C]([C]([C][O])[O])[O])[O] 263.119129152 CNP0270019 C11H21NO4S 121.0512:[C4H8O4]+H+;122.0587:[C4H8O4+H]+H+;123.0667:[C4H8O4+2H]+H+;133.0384:[C5H10O4-H]+;135.0545:[C5H10O4]+H+;136.0647:[C5H10O4+H]+H+;140.0275:[C6H7NOS-H]+;148.0612:[C6H12O4]+ UHFFFAOYSA LUEUOZWOQGLQKJ 59.24160166067233 121.0512_36.8;122.0587_78.9;123.0667_71.0;133.0384_24.7;135.0545_15.0;136.0647_11.3;140.0275_12.1;148.0612_97.3 8 29 502 502_CNP0270019 0.12547095531516048
0.2994742813418076 InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16) 448.0;720.0;448.0;808.0;796.0;896.0;908.0 2 69.0692:[C]([C][C])[C][C];91.054:[C]([C])[C][C][S];133.0384:[C]([C][O])(C(=O)[O])N=[C][O];134.0453:[C]([C][O])(C(=O)[O])N=[C][O];140.0275:[C]([C])[C](C(=O)[O])N=C([C])[O];148.0612:[C]([C])([C](C(=O)[O])N=[C][O])[O];198.0618:[C]([C][C][C][C]=N[C]C(=O)[O])[C][C][S] 263.119129152 CNP0186456 C11H21NO4S 69.0692:[C5H10-H]+;91.054:[C4H9S+H]+H+;133.0384:[C4H5NO4+H]+H+;134.0453:[C4H5NO4+2H]+H+;140.0275:[C6H8NO3-2H]+;148.0612:[C5H8NO4+H]+H+;198.0618:[C9H13NO2S-H]+ UHFFFAOYSA MZUIODFZFFPDDR 54.15707128637235 69.0692_21.3;91.054_15.8;133.0384_24.7;134.0453_10.5;140.0275_12.1;148.0612_97.3;198.0618_44.7 7 29 502 502_CNP0186456 0.11984471083451598
1.0 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3 448.0;348.0;1244.0;908.0;1244.0;808.0;808.0;1044.0 2 93.0702:[C]([C])[C][C][C][C]=[C];102.9702:[C]1=[C]C([C]=[C]C1=O)=O;107.0479:[C]([C])[C][C]C(=[C])[C]=O;120.9818:[C]1=[C]C([C]=C(C1=O)[O])=O;149.023:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;165.0926:[C]([C])[C][C][C][C]C(=[C][C]=O)[C]=O;209.1184:[C]([C])[C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O;221.1176:[C]([C])[C][C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O 292.203844756 CNP0330036 C18H28O3 93.0702:[C7H11-2H]+;102.9702:[C6HO2-2H]+;107.0479:[C7H9O-2H]+;120.9818:[C6H2O3-H]+;149.023:[C8H6O3-H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LRYVDYNQYBMNJP 180.2555066169645 93.0702_126.1;102.9702_126.1;107.0479_138.0;120.9818_128.4;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0330036 1.0
0.94277682457466 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-14-13-17(20)15-11-9-12-16(19)18(15)21-14/h13,16,19H,2-12H2,1H3 448.0;1604.0;348.0;1868.0;1256.0;1068.0;1244.0;1244.0;1044.0 2 87.0438:[c]([C])c([C][O])o;89.0592:[C]([C])[C]([c]o)[O];93.0702:[C]([C])[C][C][C][c][c];107.0479:[C]1[C][C][C][c]c1c=O;120.9818:[c]1[c]c([c]c([C][O])o1)=O;149.023:[C]([C])c1[c]c([c]c([C][O])o1)=O;165.0926:[C]([C])c([c])oc1[c][C][C][C][C]1[O];209.1184:[C]([C])[C]c1[c]c(c2[C][C][C][C](c2o1)[O])=O;221.1176:[C]([C])[C][C]c1[c]c(c2[C][C][C][C](c2o1)[O])=O 292.203844756 CNP0144924 C18H28O3 87.0438:[C4H4O2+2H]+H+;89.0592:[C4H6O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H6O]+H+;120.9818:[C6H3O3-2H]+;149.023:[C8H7O3-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA UCVKCMREOJPPIO 169.94071414043844 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;120.9818_128.4;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 9 24 1138 1138_CNP0144924 0.003091568109925141
0.8879238588061659 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-15-16(19)12-14(11-10-13(2)3)17(20)18(15)21/h10,12,19-21H,4-9,11H2,1-3H3 448.0;1772.0;348.0;1684.0;1324.0;1672.0;1160.0;1572.0 2 87.0438:c([C])([c][O])[c][O];91.0534:[C]([C]=C([C])[C])[c][c];93.0702:[C]([C]=C([C])[C])[c][c];107.0479:[C]([C]=[C][C])c([c])[c][O];149.023:[C]([C])c1[c]c([c]c(c1[O])[O])[O];165.0926:[C]([C]=C([C])[C])[c]c(c([c][C])[O])[O];209.1184:[C]([C]=C([C])[C])c1[c]c(c([C])c(c1[O])[O])[O];221.1176:[C]([C])c1c([c]c([C][C]=C([C])[C])c(c1[O])[O])[O] 292.203844756 CNP0395393 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+;149.023:[C8H7O3-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA NNZZRIZSRDTULJ 160.05316500639552 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0395393 0.0029906038621021185
0.8314993780601625 InChI=1S/C18H28O3/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(19)14(4)18(20)21-16/h11,19H,5-10,12H2,1-4H3 896.0;1651.0;348.0;1520.0;1320.0;1160.0;808.0 2 87.0438:c([C])([c][O])[c]o;91.0534:[C]([C])[C][c][c][c][C];93.0702:[C]([C])[C][c][c][c][C];149.023:[C]([C])c1[c]c(c([C])c(=O)o1)[O];165.0926:[C]([C])[C]c1c([C])oc(c([C])[c]1)=O;209.1184:[C]([C])c1c([C][C]=[C][C])oc(c([C])c1[O])=O;221.1176:[C]([C])[C]c1c([C][C]=[C][C])oc(c([C])c1[O])=O 292.203844756 CNP0272899 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;149.023:[C8H7O3-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA MIXQIMNQZANDMA 149.8823416439255 87.0438_138.0;91.0534_171.3;93.0702_126.1;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0272899 0.0029028549575600294
0.7864641333204888 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 448.0;348.0;348.0;448.0;696.0;796.0;696.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C][C][C]C#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:[C]([C][C][C][C]C#[C])[C][C]C(=O)[O];209.1184:C(#[C])C#C[C]([C][C][C][C][C][C]C(=O)[O])[O];221.1176:C([C])#CC#C[C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0175607 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA PAJZUMALTGAWTA 141.76449078775664 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0175607 0.002972884707401484
0.7623329875781347 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h17,19H,2-8,12-13,15-16H2,1H3,(H,20,21) 448.0;348.0;348.0;448.0;696.0;796.0;696.0;1191.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C][C][C]C#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:C(#[C])C#C[C]([C][C][C][C][C][O])[O];209.1184:[C]([C])C#CC#C[C]([C][C][C][C]C(=O)[O])[O];221.1176:[C]([C])[C]C#CC#C[C]([C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0400127 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA APWVQFPFWVNZPF 137.4147188867208 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0400127 0.002922490175189167
0.7619878793100334 InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;448.0;348.0;448.0;796.0;696.0;696.0;1191.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](C#C[C]=[C])[C][C];93.0702:[C](C#C[C]=[C])[C][C];107.0479:C(#[C])[C]=[C]C([C][C])=O;165.0926:[C](C#C[C]=[C][C])[C][C][C]C(=O)[O];209.1184:[C](C#C[C]=[C]C([C][C])=O)[C][C][C]C(=O)[O];221.1176:[C](C#C[C]=[C]C([C][C][C])=O)[C][C][C]C(=O)[O] 292.203844756 CNP0183243 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA FHISTCNLGBJMKN 137.3525112210165 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0183243 0.003345978396177514
0.7460264835311294 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-10-18(20)21-15-8-9-16-11-13-17(19)14-12-16/h11-14,19H,2-10,15H2,1H3 448.0;696.0;348.0;896.0;808.0;1572.0;348.0;1191.0 2 87.0438:[C]([C])C(=O)O[C];89.0592:[C]([C])C(=O)O[C];91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[C]([C])c([c][c])[c][c];107.0479:[c]1[c]c([C])[c][c]c1[O];165.0926:[C]([C][C]O[C])c1[c][c]c([c][c]1)[O];209.1184:[C]([C][C]OC([C][C])=O)c1[c][c]c([c][c]1)[O];221.1176:[C]([C])[C]C(=O)O[C][C][C]c1[c][c]c([c][c]1)[O] 292.203844756 CNP0139812 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;91.0534:[C7H5+H]+H+;93.0702:[C7H8]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA YQYVOHICSWXXAJ 134.4753817385763 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0139812 0.0028231830452891556
0.7214983037184058 InChI=1S/C18H28O3/c1-4-6-8-10-12-14-16(19)18(20)17(21-3)15-13-11-9-7-5-2/h5,16-20H,2,4,6-7,9,11,13,15H2,1,3H3 348.0;796.0;796.0;696.0;348.0;448.0;696.0;808.0 2 87.0438:[C]([C])([C][O])O[C];89.0592:[C]([C])([C][O])O[C];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C]C#CC#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:[C]([C])[C]C#CC#C[C]([C]([C])[O])[O];209.1184:[C]([C])[C]C#CC#C[C]([C]([C]([C])O[C])[O])[O];221.1176:[C]([C])C#CC#C[C]([C]([C]([C][C][C])O[C])[O])[O] 292.203844756 CNP0339923 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;91.0534:[C7H7]+;93.0702:[C7H7+H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA LSMAUQIQTAVNFS 130.0540422600418 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0339923 0.0028183446816457893
0.7178733628550548 InChI=1S/C18H28O3/c1-2-3-4-5-6-10-16(19)11-8-7-9-15-12-13-17(20)18(21)14-15/h12-14,20-21H,2-11H2,1H3 448.0;348.0;1772.0;1572.0;808.0;348.0 2 91.0534:[C][C][C]c([c][c])[c];93.0702:[C][C][C]c([c][c])[c];107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C];209.1184:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C([C])=O;221.1176:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C([C][C])=O 292.203844756 CNP0166484 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA XWKFUHRLLPQKDR 129.4006267082619 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0166484 0.0027303312298864453
0.710338327688145 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8,10,13,15-16H2,1H3,(H,20,21) 612.0;348.0;348.0;448.0;796.0;708.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C](C#C[C])[C][C][C]=O;165.0926:[C](C#C[C][C][C]=[C])[C][C]C(=O)[O];209.1184:[C]([C])[C]=[C][C]([C]C#C[C][C][C]C(=O)[O])[O];221.1176:[C](=[C])[C][C]=[C][C]([C]C#C[C][C][C]C(=O)[O])[O] 292.203844756 CNP0433566 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA RHFWYTUTNZBTBL 128.04239512687394 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0433566 0.0031018418526109815
0.7076240907729923 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21) 612.0;348.0;348.0;448.0;796.0;796.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C]([C])=[C][C][C](C#[C])[O];165.0926:[C](=[C])[C][C]C#C[C][C][C]C(=O)[O];209.1184:[C]([C])[C]=[C][C][C](C#C[C][C][C]C(=O)[O])[O];221.1176:[C](=[C])[C][C]=[C][C][C](C#C[C][C][C]C(=O)[O])[O] 292.203844756 CNP0111709 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA NSMPAJLGSQXBPP 127.55313897665462 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0111709 0.003070984790737959
0.7057165322678107 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h17,19H,2-5,9-10,12-16H2,1H3,(H,20,21) 837.0;348.0;348.0;448.0;696.0;896.0;696.0;1397.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C]C#CC#[C];107.0479:C([C])#CC#C[C][C][O];165.0926:[C]([C][C][C][C][C][C])[C][C]C(=O)[O];209.1184:C([C])#C[C][C]([C][C][C][C][C][C]C(=O)[O])[O];221.1176:C(#[C])C#C[C][C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0391849 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA BEXXCDTWFLMRDJ 127.20929105190164 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0391849 0.002840489527214179
0.6985895663263939 InChI=1S/C18H28O3/c1-4-6-7-8-9-10-15-18(21-3)17(20)14-12-11-13-16(19)5-2/h5,16-20H,2,4,6-10,15H2,1,3H3 448.0;796.0;348.0;696.0;448.0;696.0 2 87.0438:[C]([C])([C][O])O[C];89.0592:[C]([C])([C][O])O[C];107.0479:[C](=[C])[C](C#CC#[C])[O];165.0926:[C]([C])[C][C]([C](C#CC#[C])[O])O[C];209.1184:[C](=[C])[C](C#CC#C[C]([C]([C][C])O[C])[O])[O];221.1176:[C](=[C])[C](C#CC#C[C]([C]([C][C][C])O[C])[O])[O] 292.203844756 CNP0109213 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LRNWRHRCWTZGNY 125.92461619548968 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0109213 0.0027301434297407183
0.6985895663263939 InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3 448.0;796.0;348.0;696.0;448.0;696.0 2 87.0438:[C]([C])([C]O[C])[O];89.0592:[C]([C])([C]O[C])[O];107.0479:[C](=[C])[C](C#CC#[C])[O];165.0926:C(C#C[C][C]([C]([C][C])O[C])[O])#[C];209.1184:[C](=[C])[C](C#CC#C[C][C]([C]([C])O[C])[O])[O];221.1176:[C](=[C])[C](C#CC#C[C][C]([C]([C][C])O[C])[O])[O] 292.203844756 CNP0146603 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA QSLYECSTHSYXDL 125.92461619548968 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0146603 0.002733445498377843
0.6913536793519544 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3 448.0;1224.0;348.0;808.0;348.0 2 87.0438:[c]([c]O[C])O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];165.0926:[C][C]c1[c][c]c(c([c]1)O[C])O[C];209.1184:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])C([C])=O;221.1176:[C]([C])C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O 292.203844756 CNP0399688 C18H28O3 87.0438:[C4H6O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA WPGKEQMMTRTWDF 124.62030772308898 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0399688 0.0026840339148888077
0.654397078102252 InChI=1S/C18H28O3/c1-15(2)9-7-5-3-4-6-8-14-21-18(20)16-10-12-17(19)13-11-16/h10-13,15,19H,3-9,14H2,1-2H3 448.0;696.0;348.0;896.0;920.0;1191.0 2 87.0438:[C]([C])[C]O[C]=O;89.0592:[C]([C])[C]O[C]=O;107.0479:[c]1[c]c([c][c][c]1)[C]=O;165.0926:[C]([C])[C]O[C]c1[c][c]c([c][c]1)[O];209.1184:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;221.1176:[C]([C][C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 292.203844756 CNP0237595 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;107.0479:[C7H4O+2H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LNJSVPNNIXQXHB 117.95867684198276 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0237595 0.002631210859233657
0.649982622744729 InChI=1S/C18H28O3/c1-14(2)10-7-5-3-4-6-8-11-15-12-9-13-16(19)17(15)18(20)21/h9,12-14,19H,3-8,10-11H2,1-2H3,(H,20,21) 448.0;348.0;1772.0;1572.0;796.0;1191.0 2 91.0534:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];107.0479:[c]1[c][c]c([c]c1[C])[O];165.0926:[C]([C])[C]c1[c][c][c]c(c1[C][O])[O];209.1184:[C]([C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];221.1176:[C]([C][C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 292.203844756 CNP0290622 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA GTFMLRZLGJZNBV 117.16294695507446 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0290622 0.002590240808138731
0.649982622744729 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h11,13-14,19H,2-10,12H2,1H3,(H,20,21) 448.0;348.0;1772.0;1572.0;796.0;1191.0 2 91.0534:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];107.0479:[c]1[c][c]c([c]c1[C])[O];165.0926:[C]([C])[C]c1[c][c][c]c(c1[C][O])[O];209.1184:[C]([C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];221.1176:[C]([C])[C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 292.203844756 CNP0292630 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA KWYIZCAVXFLWSZ 117.16294695507446 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0292630 0.002590240808138731
0.6345513013382674 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-2)18(19)20/h3-4,12-13,17H,5-9,14-16H2,1-2H3,(H,19,20) 348.0;808.0;808.0;1191.0;796.0;696.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])([C][O])O[C];91.0534:[C]([C])[C]C#C[C]=[C];93.0702:[C]([C])[C]C#C[C]=[C];165.0926:C([C])#C[C]=[C][C][C][C][C]C(=O)[O];209.1184:[C]([C])C#C[C]=[C][C][C][C][C](C(=O)[O])O[C];221.1176:[C]([C])[C][C]C#C[C]=[C][C][C][C][C](C(=O)[O])[O] 292.203844756 CNP0428890 C18H28O3 87.0438:[C4H5O2+H]+H+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA FUJRLFXKMIRADS 114.38136629718352 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0428890 0.002955671437873263
0.6243099580326921 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21) 348.0;1191.0;712.0;796.0;696.0;708.0 2 87.0438:[C]([C][C])C(=O)[O];91.0534:[C]([C])=[C][C]=[C][C]=[C];93.0702:[C]([C])=[C][C]=[C][C]=[C];165.0926:[C](=[C])[C][C][C][C]C([C][C][C]=O)=O;209.1184:[C](=[C])[C]=[C][C][C][C][C]C([C][C]C(=O)[O])=O;221.1176:[C]([C])=[C][C]=[C][C][C][C][C]C([C][C]C(=O)[O])=O 292.203844756 CNP0154827 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA DTRGDWOPRCXRET 112.5353077711988 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0154827 0.0046687138019005465
0.6221568482903345 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 448.0;1324.0;348.0;808.0;1191.0 2 87.0438:c([c])([c]O[C])[O];107.0479:[c]1[c]c([C])[c][c]c1[O];165.0926:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C];209.1184:[C]([C])C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;221.1176:[C]([C])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 292.203844756 CNP0114705 C18H28O3 87.0438:[C4H5O2+H]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA CNKCFVAEACZBPL 112.14719788378818 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0114705 0.002568715436613188
0.618596510255568 InChI=1S/C18H28O3/c1-13(2)9-19-11-18(12-21-18)16-7-6-15(5)8-17(16)20-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3 896.0;696.0;708.0;896.0;708.0;908.0;708.0;896.0 2 87.0438:[C]1([C]O[C])[C]O1;89.0592:[C]1([C]O[C])[C]O1;91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[c]1[c]c([C])[c][c][c]1;107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[c]1[c]c([C])[c]c(c1[C]2[C]O2)O[C];209.1184:[c]1[c]c([C])[c]c(c1C2([C]O[C])[C]O2)O[C];221.1176:[c]1[c]c([C])[c]c(c1C2([C]O[C][C][C])[C]O2)[O] 292.203844756 CNP0188710 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA VLVAXURMCCHFLL 111.50542734760371 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0188710 0.0025195890152261684
0.6032439294995271 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(20-3)15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3 348.0;708.0;808.0;1244.0;1256.0;808.0 2 87.0438:C(=[C])([C]O[C])[O];93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C]([C])[C][C][C]=[C][C]=O;165.0926:[C]([C])[C][C][C]=C1[C]C(=[C])OC1=O;209.1184:[C]([C])[C][C][C][C]=C1[C](C(=[C])OC1=O)O[C];221.1176:[C]([C])[C][C][C][C][C][C]=C1[C](C(=[C])OC1=O)[O] 292.203844756 CNP0181098 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA ZLIYHAIWQBHWRO 108.7380401255457 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0181098 0.00279089926798297
0.6024036230202234 InChI=1S/C18H28O3/c1-6-13(3)16(12-19)9-8-15-11-18(21-5)17(20-4)10-14(15)7-2/h10-13,16H,6-9H2,1-5H3 1224.0;896.0;696.0;1772.0;1572.0;1684.0;348.0 2 87.0438:[c]([c]O[C])O[C];91.0534:[C]([C])c([c])c([C])[c];93.0702:[C]([C])c([c])c([C])[c];107.0479:[C]([C])[c][c][c][c]O[C];165.0926:[C]([C])c1[c]c(c([c][c]1)O[C])O[C];209.1184:[C]([C]c1[c]c(c([c][c]1)O[C])O[C])[C][C]=O;221.1176:[C]([C]c1[c]c(c([c]c1[C])O[C])O[C])[C][C]=O 292.203844756 CNP0310170 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA RYAPXWXREQUXBI 108.58657025540528 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0310170 0.0025160143572642148
0.5876993104990138 InChI=1S/C18H28O3/c1-7-16(20-11-13(2)3)15-8-9-17(18(10-15)19-6)21-12-14(4)5/h7-10,13-14,16H,1,11-12H2,2-6H3 708.0;1672.0;708.0;1584.0;1684.0;708.0;696.0 2 87.0438:[c]([c]O[C])O[C];91.0534:[C](=[C])[C]c([c][c])[c];93.0702:[C](=[C])[C]c([c][c])[c];107.0479:[c]1[c][c][c]c([c]1)O[C];165.0926:[c]1[c][c][c]c(c1O[C][C][C])O[C];209.1184:[c]1[c]c([c]c(c1O[C][C]([C])[C])O[C])[C][O];221.1176:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])[O])O[C][C][C] 292.203844756 CNP0290595 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H7]+;93.0702:[C7H7+H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA IWUPZPJBWFXWOI 105.93603695244047 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0290595 0.0024743996048631318
0.5827044826984178 InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3 696.0;696.0;796.0;1516.0;1416.0;796.0;808.0 2 87.0438:[C]([C])[C]O[C]=O;91.0534:[C](=[C])[C]1[C][C][C][C]1;93.0702:[C](=[C])[C]1[C][C][C][C]1;107.0479:[C](=[C])[C]1[C][C][C]2[C]1O2;165.0926:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C])O2)[O];209.1184:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C][C])O2)O[C]=O;221.1176:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C][C][C])O2)O[C]=O 292.203844756 CNP0126237 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA LGEIXYGSQMJMKE 105.03569173677954 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0126237 0.002843052712321026
0.5817917057569886 InChI=1S/C18H28O3/c1-2-16(19)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3 796.0;708.0;708.0;1044.0;1256.0;796.0;1256.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]([C][O])[O];91.0534:[C](=[C])[C][C]=[C][C][C];93.0702:[C]([C])=[C][C][C]=[C][C];107.0479:[C](=[C])[C][C]=[C][C][C][O];165.0926:[C]([C][C]=[C][C][C][C][C]C(=O)[O])=[C];209.1184:[C]([C])[C]([C]([C][C]=[C][C][C]=[C])OC([C])=O)[O];221.1176:[C]([C][C]=[C])=[C][C][C]=[C][C][C]([C]([C])[O])O[C]=O 292.203844756 CNP0306523 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H8O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA NTSLXGQBSLVZGL 104.87115866677394 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0306523 0.0030171976081051093
0.5780782858496939 InChI=1S/C18H28O3/c1-6-14(4)19-11-18(12-20-18)16-9-8-13(3)10-17(16)21-15(5)7-2/h8-10,14-15H,6-7,11-12H2,1-5H3 908.0;1784.0;708.0;708.0;908.0;708.0;920.0 2 87.0438:C1([C][O])([C]O1)[c];91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[c]1[c]c([C])[c][c][c]1;107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)[O];209.1184:[c]1[c]c([C])[c]c(c1C2([C]O[C][C])[C]O2)[O];221.1176:[c]1[c]c([C])[c]c(c1C2([C]O[C]([C])[C])[C]O2)[O] 292.203844756 CNP0369113 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA PPLRKWKEQMDOCT 104.20179428010302 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0369113 0.00245402726778708
0.5651719251990442 InChI=1S/C18H28O3/c1-14(2)8-5-12-17(18(20)21)13-7-10-15(3)9-6-11-16(4)19/h8-9,13H,5-7,10-12H2,1-4H3,(H,20,21) 348.0;896.0;796.0;1060.0;796.0 2 87.0438:[C]([C])=[C]C(=O)[O];93.0702:[C]([C][C][C])=C([C])[C];165.0926:[C]([C][C]=C([C][C])C(=O)[O])C([C])=[C];209.1184:[C]([C][C]C([C])=O)=C([C])[C][C][C]=[C]C(=O)[O];221.1176:[C]([C][C]C([C])=O)=[C][C][C][C]=C([C][C])C(=O)[O] 292.203844756 CNP0194072 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA QIMVLWYRLMXOML 101.8753517024389 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0194072 0.0030633710964520487
0.5643061717570098 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3 348.0;1520.0;808.0;1256.0;808.0 2 87.0438:[C]([C][C]=O)O[C];107.0479:[C](=[C])[C]=[C][C]([C])O[C];165.0926:[C]([C])[C][C][C]C1=[C]C(=[C])OC1=O;209.1184:[C]([C])[C][C][C][C](C1=[C]C(=[C])OC1=O)O[C];221.1176:[C]([C])[C][C][C][C][C][C](C1=[C]C(=[C])OC1=O)[O] 292.203844756 CNP0262175 C18H28O3 87.0438:[C4H4O2+2H]+H+;107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XIILEOHFUKMEBS 101.71929487713962 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0262175 0.0028895943331596523
0.5582850872999414 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21) 348.0;1044.0;448.0;1244.0;1244.0;1044.0;796.0;1244.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]=[C][C][C]=[C];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C]([C])C=1[C][C]C([C]1)=O;165.0926:[C]([C][C][C][C]C(=O)[O])[C][C][C]=[C];209.1184:[C]([C][C][C][C]C(=O)[O])[C][C][C]=C([C])[C]=O;221.1176:[C]([C][C][C][C]C(=O)[O])[C][C][C]=C([C])C([C])=O 292.203844756 CNP0087280 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA RHVWQVSLVMXMBR 100.6339612479472 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0087280 0.004301126224947095
0.554101713202265 InChI=1S/C18H28O3/c1-2-3-7-11-16-17(21-16)14-13-15-10-8-5-4-6-9-12-18(19)20-15/h3,7,13-17H,2,4-6,8-12H2,1H3 708.0;696.0;796.0;1256.0;796.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C](=[C])[C][C]1[C]([C]=[C])O1;165.0926:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C][O])O1;209.1184:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]([C])O[C]=O)O1;221.1176:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]([C][C])O[C]=O)O1 292.203844756 CNP0308375 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA NQKZDMRQSOUOJH 99.87988503060224 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0308375 0.0028025002908335793
0.5487445521262337 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3 448.0;348.0;1191.0 2 165.0926:[C]([C])[C][C]c1c([c][c][c]c1[O])[O];209.1184:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;221.1176:[C]([C])[C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 292.203844756 CNP0299505 C18H28O3 165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA WPFIJMIBEGNIHW 98.91422724681355 165.0926_135.6;209.1184_111.8;221.1176_140.3 3 24 1138 1138_CNP0299505 0.0024455213015567075
0.5461459018722502 InChI=1S/C18H28O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3 796.0;696.0;708.0;1044.0;1056.0;796.0;808.0 2 87.0438:[C]([C])[C]O[C]=O;89.0592:[C]([C])[C]([C][O])[O];91.0534:[C](=[C])[C][C]=[C][C][C];93.0702:[C]([C])=[C][C][C]=[C][C];165.0926:[C]([C][C]=[C][C][C][C][C]C(=O)[O])=[C];209.1184:[C]([C])[C]([C]([C][C]=[C][C][C]=[C])[O])OC([C])=O;221.1176:[C]([C][C]=[C])=[C][C][C]=[C][C][C]([C]([C])O[C]=O)[O] 292.203844756 CNP0186867 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H8O2]+H+;91.0534:[C7H7]+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA JTSYZNWZAZGCRT 98.44580622876146 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0186867 0.0029868338594158756
0.5437362175131334 InChI=1S/C18H28O3/c1-12-15-13(10-19)9-18(11-20,16(15)21-3)17(12,2)14-7-5-4-6-8-14/h11,13-16,19H,1,4-10H2,2-3H3 348.0;1492.0;796.0;1244.0;1044.0 2 87.0438:[C]([C]=O)[C]O[C];93.0702:[C]1[C][C][C][C]([C]1)[C];165.0926:C1(=[C])[C][C](C([C])([C]=O)[C]1[C])O[C];209.1184:C1(=[C])[C]2[C]([C]C([C]=O)([C]2O[C])[C]1[C])[C][O];221.1176:C1(=[C])[C]2[C]([C]C([C]=O)([C]2O[C])C1([C])[C])[C][O] 292.203844756 CNP0308639 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H11-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XMCPNCDFYSBNAT 98.01144735382188 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0308639 0.0027621676745425024
0.5418641542312921 InChI=1S/C18H28O3/c1-5-8-9-10-14(6-2)11-16-12-15(7-3)17(21-16)13-18(19)20-4/h9-10,12-14,16H,5-8,11H2,1-4H3 696.0;1651.0;696.0;1256.0;796.0;1068.0 2 87.0438:[C](=[C][C]O[C])[O];93.0702:[C]([C])[C]([C]=[C])[C][C];107.0479:[C]([C])C1=[C][C]OC1=[C];165.0926:[C]([C])C(=[C][C][C])[C]=[C]C(=O)O[C];209.1184:[C]([C])C1=[C][C]([C][C][C])OC1=[C]C(=O)O[C];221.1176:[C]([C])C1=[C][C]([C][C][C]=[C])OC1=[C]C(=O)O[C] 292.203844756 CNP0423484 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA VEFWVOKQOAMEEI 97.67399763853456 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0423484 0.002723397417881087
0.5365473511023041 InChI=1S/C18H28O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,13-14H,6-8,12H2,1-5H3 696.0;1651.0;796.0;1256.0;1068.0;808.0 2 87.0438:[C](=[C][C]O[C])[O];93.0702:[C]([C])[C]=[C][C]([C])[C];107.0479:[C]([C])C(=[C])[C]=[C][C]=O;165.0926:[C]([C])C1=[C]C([C])([C])OC1=[C][C]=O;209.1184:[C]([C])C1=[C]C([C])([C][C])OC1=[C]C(=O)O[C];221.1176:[C]([C])C1=[C]C([C])([C][C][C])OC1=[C]C(=O)O[C] 292.203844756 CNP0192657 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA AZOIPHHKXZQWIE 96.71561459693618 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0192657 0.0027145006310727265
0.5355907761147896 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21) 348.0;348.0;448.0;796.0;696.0;796.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C][C]=[C]C#[C];93.0702:[C]([C])[C][C]=[C]C#[C];107.0479:[C]([C])[C]=[C]C#C[C][O];165.0926:[C]([C][C][C][C]C#[C])[C][C]C(=O)[O];209.1184:[C](=[C])C#C[C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0323475 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+ UHFFFAOYSA KICRKYKTMPUVKC 96.54318668794464 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0323475 0.0028297893720857447
0.5168675898045534 InChI=1S/C18H28O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h6-7,12-17,19H,2-5,8-11H2,1H3 796.0;708.0;1156.0;1044.0;1244.0;1044.0;1156.0 2 87.0438:[C]([C])([C][C]=O)[O];89.0592:[C]([C][C]([C])[O])[O];91.0534:[C]1=[C][C]([C])[C][C][C]1;93.0702:[C]1=[C][C]([C])[C][C][C]1;165.0926:[C]([C][C]1[C][C][C]C(=O)O1)[C][C][C];209.1184:[C]=[C][C]([C])[C][C][C][C]1[C][C]([C]C(=O)O1)[O];221.1176:[C]1=[C][C][C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C][C]1 292.203844756 CNP0347316 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA XQUGJIFOYBNDBQ 93.16822925410918 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0347316 0.002911283383544799
0.5031150743637506 InChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3 1044.0;1404.0;1244.0;1504.0;1868.0;1504.0;1044.0;1244.0 2 87.0438:C([C])([C])(O[C])[O];89.0592:C([C])([C])(O[C])[O];91.0534:[C]([C][C]=[C])[C][C][C];93.0702:C([C])([C])=[C][C][C][C];107.0479:[C]([C][C]=[C])C([C]=[C])=O;165.0926:[C]=[C][C]1[C]C([C])([C])OC([C])([C])O1;209.1184:[C]([C]C(=[C])[C]=O)[C]1[C]OC([C])([C])O[C]1[C];221.1176:[C]([C][C]=[C][C]1[C]C([C])([C])OC([C])([C])O1)[C]=O 292.203844756 CNP0257423 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H10-H]+;107.0479:[C7H7O]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA CZLXQUDWYLAZQZ 90.68926261606964 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0257423 0.002592756614174858
0.496001833544814 InChI=1S/C18H28O3/c1-12(19)6-8-14-13(16(20)21)7-9-15-17(2,3)10-5-11-18(14,15)4/h7,14-15H,5-6,8-11H2,1-4H3,(H,20,21) 696.0;1508.0;796.0;1144.0;1044.0 2 87.0438:[C]([C])[C]C(=O)[O];107.0479:[C]([C]C([C])=O)[C][C]=[C];165.0926:[C]1[C]=C([C]([C])C([C])([C])[C]1)C(=O)[O];209.1184:[C]([C]C([C])=O)[C]1C(=[C][C][C][C]1[C])C(=O)[O];221.1176:[C]([C]C([C])=O)[C]1C(=[C][C][C]C1([C])[C])C(=O)[O] 292.203844756 CNP0251224 C18H28O3 87.0438:[C4H4O2+2H]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XEZFYRLYOQMUJU 89.40706178856377 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0251224 0.003308414588151453
0.4946947233361585 InChI=1S/C18H28O3/c1-6-15(19)18-13(9-11(2)3)10-12(4)14(18)7-8-17(5,21)16(18)20/h9,12-14,21H,6-8,10H2,1-5H3 696.0;696.0;796.0;1244.0;1044.0 2 87.0438:C([C])([C])([C]=O)[O];93.0702:[C]([C])=[C][C][C][C][C];165.0926:[C]([C])C(C1([C][C][C]([C])[C]1)[C]=O)=O;209.1184:[C]1[C][C]2[C]([C])[C][C]C2([C]=O)C(C1([C])[O])=O;221.1176:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=O)C(C1([C])[O])=O 292.203844756 CNP0262629 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA OVJQXJFASKBALI 89.17144797569836 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0262629 0.0029538316457343792
0.4852441116949831 InChI=1S/C18H28O3/c1-12-15-9-20-10-18(12,11-21-13(2)19)8-16-14(15)6-5-7-17(16,3)4/h6,12,15-16H,5,7-11H2,1-4H3 960.0;1492.0;796.0;1244.0;1044.0;1420.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]=1[C][C][C]([C])[C][C]1;93.0702:[C]=1[C][C][C]([C])[C][C]1;165.0926:[C]1([C])[C]2[C]O[C]C1([C][C][C]2)[C][O];209.1184:[C]1([C])[C]2[C]O[C]C1([C][C][C]2)[C]OC([C])=O;221.1176:[C]1([C])[C]2[C]O[C]C1([C][C]C2=[C])[C]OC([C])=O 292.203844756 CNP0360333 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA AOWHBUFUMSNEAB 87.46792318647812 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0360333 0.0025897682528051844
0.4728849961014149 InChI=1S/C18H28O3/c1-11-9-14-15(18(4,5)20-6)8-7-12(2)17(14)16(10-11)21-13(3)19/h8-9,12,14,16-17H,7,10H2,1-6H3 696.0;2020.0;1244.0;1244.0;1044.0;1256.0;1044.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]=1[C][C]([C])[C][C][C]1;93.0702:[C]=1[C][C]([C])[C][C][C]1;107.0479:C1([C])=[C][C][C][C]([C]1)[O];165.0926:[C]1=[C][C][C]([C][C])[C]([C]1)OC([C])=O;209.1184:C([C])(=O)O[C]([C])[C][C]([C])[C]C([C])([C])O[C];221.1176:[C]=1[C][C][C]([C]C1C([C])([C])O[C])[C]OC([C])=O 292.203844756 CNP0252985 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA WAXILJQBZIRBRJ 85.24012454382185 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0252985 0.0026629450818206573
0.4700876774110704 InChI=1S/C18H28O3/c1-12-7-8-15-14(17(12,3)11-9-13(2)19)6-5-10-18(15,4)16(20)21/h6,12,15H,5,7-11H2,1-4H3,(H,20,21) 696.0;1656.0;1044.0;1144.0;1044.0;796.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0534:[C]=1[C][C][C]([C])[C][C]1;93.0702:[C]=1[C][C][C]([C])[C][C]1;165.0926:[C]=1[C][C]C([C])([C]([C][C])[C]1)C(=O)[O];209.1184:[C]([C]C([C])=O)[C]([C])[C][C]C([C])([C])C(=O)[O];221.1176:[C]=1[C][C]C([C])([C]C1[C]([C])[C][C][C]=O)C(=O)[O] 292.203844756 CNP0180850 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA GRZIQOGCJOLRQO 84.7358924461247 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0180850 0.0030875955880063596
0.4661306182334975 InChI=1S/C18H28O3/c1-13(2)9-19-11-15-6-7-16(18(5)12-21-18)17(8-15)20-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3 896.0;708.0;1572.0;896.0 2 107.0479:[c]([c][c])[c]C1([C])[C]O1;165.0926:[c]1[c][c][c]c(c1C2([C])[C]O2)O[C];209.1184:[c]1[c]c([c]c(c1C2([C])[C]O2)O[C])[C]O[C];221.1176:[c]1[c]c([c]c(c1C2([C])[C]O2)[O])[C]O[C][C][C] 292.203844756 CNP0140337 C18H28O3 107.0479:[C7H7O]+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA RKQSDAXYMAGIET 84.02261073935799 107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0140337 0.002264990793577271
0.464629907759148 InChI=1S/C18H28O3/c1-12-8-10-18(4)14(16(20)21)6-5-7-15(18)17(12,3)11-9-13(2)19/h6,12,15H,5,7-11H2,1-4H3,(H,20,21) 1856.0;1392.0;1044.0;1244.0;1044.0;796.0 2 87.0438:C([C][C][C])(=O)[O];91.0534:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;165.0926:[C]=1[C][C][C]C([C])([C][C])C1C(=O)[O];209.1184:[C]([C]C([C])=O)[C]([C])[C][C]([C])C(=[C])C(=O)[O];221.1176:[C]=1[C][C][C]([C]([C])[C][C][C]=O)[C]([C])C1C(=O)[O] 292.203844756 CNP0275711 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA QWBXOCNPBJFCSB 83.75209941251872 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0275711 0.0032998686443403156
0.4642565160664335 InChI=1S/C18H28O3/c1-12-8-15(19)9-13(2)18(12)7-6-14(10-18)17(5)11-20-16(3,4)21-17/h8,13-14H,6-7,9-11H2,1-5H3 808.0;1416.0;708.0;1516.0;1244.0;1044.0;1244.0 2 87.0438:C([C])([C])(O[C])[O];89.0592:C([C])([C])(O[C])[O];93.0702:[C]1[C][C][C][C]1[C][C];107.0479:[C]1=[C]C([C][C]([C])[C]1)=O;165.0926:[C]1[C][C]([C][C]1)C2([C])[C]O[C]([C])O2;209.1184:[C]1[C][C]([C][C]1C([C])=[C][C]=O)C([C])([C][O])[O];221.1176:[C]1[C][C]([C][C]1C([C])=[C]C([C])=O)C([C])([C][O])[O] 292.203844756 CNP0105269 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H7O]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA MHKGRXHGSXALIB 83.6847935037819 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0105269 0.002678741875878042
0.4639407158477183 InChI=1S/C18H28O3/c1-12-6-5-7-15-17(12,3)11-9-14(16(20)21)18(15,4)10-8-13(2)19/h6,14-15H,5,7-11H2,1-4H3,(H,20,21) 696.0;1044.0;1244.0;1244.0;1044.0;1156.0 2 87.0438:[C][C][C]C(=O)[O];91.0534:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;165.0926:[C]([C]C([C])=O)[C]([C])[C]([C][C])[C]=O;209.1184:[C]([C][C]=O)C1([C])[C]([C][C][C]([C])[C]1)C(=O)[O];221.1176:[C]([C][C]=O)C1([C])[C]([C][C][C]([C])[C]1[C])C(=O)[O] 292.203844756 CNP0247766 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA HTPPATYWLRBHDR 83.62786877536765 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0247766 0.003617334250036676
0.4546818941744202 InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21) 712.0;348.0;448.0;796.0;696.0;796.0;1072.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]C([C])=O;165.0926:[C]([C][C][C][C][C]=O)[C][C]C([C])=O;209.1184:[C]([C][C][C][C]C(=O)[O])[C][C]C([C]=[C][C])=O 292.203844756 CNP0256961 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA ACHDMUPTZYZIGR 81.95891518397117 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0256961 0.005350462940180289
0.4540989220058136 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20) 348.0;712.0;448.0;808.0;708.0;796.0;1072.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]O[C]=[C];165.0926:[C]([C][C][C][C][C]=O)[C][C]=[C]O[C];209.1184:[C]([C][C][C][C]C(=O)[O])[C][C]=[C]O[C]=[C][C] 292.203844756 CNP0304838 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA OYKAXBUWOIRLGF 81.8538312403754 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0304838 0.0028508876468330167
0.4448379323993609 InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21) 696.0;1492.0;1244.0;1244.0;1244.0;1244.0 2 87.0438:[C]([C])([C])C(=O)[O];93.0702:[C]([C])[C]C(=[C])[C][C];107.0479:[C]([C][C]=O)[C]C(=[C])[C];165.0926:[C]1[C][C]C([C])([C]C1([C])[C])C(=O)[O];209.1184:[C]([C]C([C])=O)[C][C]([C])[C]([C])[C]([C])C(=O)[O];221.1176:[C]([C][C]=O)[C]C1([C])[C][C][C]C([C])([C]1)C(=O)[O] 292.203844756 CNP0181540 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA WJXLWXJYJCBHME 80.18448686708983 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0181540 0.003123349464157073
0.4446722482186538 InChI=1S/C18H28O3/c1-15(2)7-4-8-18-12(15)6-10-17(21-14(18)19)11-16(3,20)9-5-13(17)18/h12-13,20H,4-11H2,1-3H3 696.0;1404.0;796.0;1392.0 2 87.0438:[C]([C])([C][C][O])[O];165.0926:[C][C][C]1[C]2[C][C][C]C1([C])C(=O)O2;209.1184:[C]1[C][C]2C3([C][C][C][C]2C(=O)O3)[C]C1([C])[O];221.1176:[C]1[C][C]2C3([C][C][C]C2([C])C(=O)O3)[C]C1([C])[O] 292.203844756 CNP0147523 C18H28O3 87.0438:[C4H6O2]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA JLQLWTUUSOMCCC 80.15462138115805 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0147523 0.002411874681472176
0.4444927292914327 InChI=1S/C18H28O3/c1-6-15(4)18(21)16(5)12-14(3)9-7-8-13(2)10-11-17(19)20/h6-7,9-10,12,16,18,21H,8,11H2,1-5H3,(H,19,20) 896.0;796.0;896.0;696.0;1072.0;696.0 2 87.0438:[C]([C]=[C])C(=O)[O];91.0534:[C]([C]=[C])C([C])=[C][C];93.0702:[C]([C]=[C])C([C])=[C][C];107.0479:[C]([C])C([C])=[C][C][C]=O;165.0926:[C]([C]=[C]C([C])=[C])[C]=[C][C]C(=O)[O];221.1176:[C]([C]=[C]C([C])=[C][C]([C])[C][O])[C]=[C][C]C(=O)[O] 292.203844756 CNP0086900 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H12O2]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA RSPXKHIGUUKIRP 80.12226210598448 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;221.1176_140.3 6 24 1138 1138_CNP0086900 0.0026852657839619458
0.4432863386232558 InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1 1142.0;653.0;796.0;696.0;653.0 2 91.0534:C([C]=[C])#C[C]([C])[C];93.0702:C([C]=[C])#C[C]([C])[C];95.0693:C([C]=[C][C][N+][C])#[C];209.1184:[c]1[c][c]c2[c][c][c]c([C][N+][C][C]=[C][C])c2[c]1;221.1176:[c]1[c][c]c2[c][c][c]c([C][N+][C][C]=[C]C#[C])c2[c]1 292.20597625209 CNP0063054 C21H26N+ 91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;95.0693:[C6H8N]+H+;209.1184:[C15H14N]+H+;221.1176:[C16H14N]+H+ UHFFFAOYSA DOMXUEMWDBAQBQ 79.90480354491427 91.0534_171.3;93.0702_126.1;95.0693_130.8;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0063054 0.0022306123427750938
0.4295285784462431 InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21) 348.0;796.0;448.0;1244.0;1044.0;796.0;1156.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])=[C][C][C][C]=[C];93.0702:[C]([C])=[C][C][C][C]=[C];107.0479:[C]([C])[C]1[C][C]=[C]C1=O;165.0926:[C]([C][C][C][C][C]=O)[C][C][C][C]=O;209.1184:[C]([C][C][C][C]C(=O)[O])[C][C][C]C([C]=[C])=O 292.203844756 CNP0031264 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA IYEHRWJNUWAXAD 77.42489151429216 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0031264 0.0036008817394036783
0.4287841108308689 InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,15,17,19H,2,5,7,10,13-14,16H2,1H3,(H,20,21) 348.0;712.0;448.0;796.0;908.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])=[C][C][C]=[C][C];107.0479:[C]([C]=[C])[C][C][C][C]=O;165.0926:[C]([C]=[C][C]=[C][C])[C][C][C]C(=O)[O];209.1184:[C]([C]=[C][C]=[C][C]([C][C])[O])[C][C][C]C(=O)[O] 292.203844756 CNP0311059 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA YUVVYHALXOFCQY 77.29069712712295 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0311059 0.003691128253458405
0.4198311171719587 InChI=1S/C18H28O3/c1-10-4-7-17(21)9-18-11(2)13(19)8-14(20)16(18,3)6-5-12(18)15(10)17/h10-13,15,19,21H,4-9H2,1-3H3 1144.0;1492.0;1044.0;1156.0;1044.0 2 87.0438:[C]([C][C]=O)([C])[O];93.0702:[C]1[C][C]([C])[C][C]1[C];165.0926:[C]1[C][C][C]2[C][C]([C]C(C12[C])=O)[O];209.1184:[C]1([C])[C]([C]C(C([C])([C])[C]1[C][C]([C])[O])=O)[O];221.1176:[C]1[C][C]2[C][C]([C]C32[C][C]([C]C(C13[C])=O)[O])[O] 292.203844756 CNP0435833 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA XPMDRPZFPBRXLT 75.67687071939763 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0435833 0.002438495038080811
0.4040262341498889 InChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3 1392.0;1592.0;1244.0;1244.0;1056.0 2 93.0702:[C]1[C][C][C]([C])[C]1[C];107.0479:[C]1[C][C]C([C])([C]=O)[C]1;165.0926:C([C])([C][C]=C([C][C]([C])[C])[C]=O)=O;209.1184:C([C])([C][C]=C([C]C([C])([C])[O])C([C][C])=O)=O;221.1176:C([C])([C][C]=C([C]C([C])([C])[O])C([C]([C])[C])=O)=O 292.203844756 CNP0144600 C18H28O3 93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H12O2]+H+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA GDDHSNYWKRZZQI 72.82795352323257 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0144600 0.0029086705704555555
0.4002686616635602 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,7-8,15-16H,1,3-6,9-14H2,(H,20,21) 348.0;1160.0;896.0;708.0 2 93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C]([C])[C][C]C([C]=[C])=O;165.0926:[C]([C])[C][C][C][C]C([C]=[C][C]=O)=O;209.1184:[C](=[C])[C][C][C][C][C][C]C([C]=[C]C(=O)[O])=O 292.203844756 CNP0275058 C18H28O3 93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+ UHFFFAOYSA GJJQSLHKYMBDMD 72.15063039105942 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0275058 0.0029323162216184466
0.3864205858452115 InChI=1S/C18H28O3/c1-5-21-10-12-9-18-11(2)6-7-13(17(18,3)4)8-14(18)15(12)16(19)20/h11-13H,5-10H2,1-4H3,(H,19,20) 1508.0;1156.0;1044.0;1492.0 2 87.0438:[C]([C])[C]C(=O)[O];165.0926:[C]([C])[C]([C][C]=[C]C(=O)[O])[C]([C])[C];209.1184:[C]1([C][C]2C([C][C]C2([C])[C])=C1C(=O)[O])[C][O];221.1176:[C]1([C][C]2C([C][C]C2([C])[C])=C1C(=O)[O])[C]O[C] 292.203844756 CNP0176789 C18H28O3 87.0438:[C4H4O2+2H]+H+;165.0926:[C10H14O2-H]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA SMNWIHINAXZJMV 69.65443846875284 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0176789 0.0025788466468110813
0.3848760978503202 InChI=1S/C18H28O3/c1-12-9-13(2)17(10-20-15(4)19)11-21-18(7-5-6-8-18)16(12)14(17)3/h9,13-14,16H,5-8,10-11H2,1-4H3 1044.0;1492.0;1044.0;1856.0 2 87.0438:C([C])(=O)O[C][C];165.0926:[C]([C])([C])[C]([C]OC([C])=O)[C]([C])[C];209.1184:[C]1[C][C]C2([C]1)[C][C][C]([C]OC([C])=O)[C]O2;221.1176:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]O[C][C]1[C]2[C] 292.203844756 CNP0361796 C18H28O3 87.0438:[C4H5O2+H]+H+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA DNFFPEBVRBASNE 69.3760360027699 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0361796 0.002412312245166154
0.3641255873879995 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,9-10,15-16H,1,3-8,11-14H2,(H,20,21) 348.0;896.0;808.0 2 107.0479:[C]([C])[C][C]C([C]=[C])=O;165.0926:[C](=[C])[C][C][C][C]C([C]=[C][C]=O)=O;209.1184:[C]([C])[C]=[C][C][C][C][C]C([C]=[C]C(=O)[O])=O 292.203844756 CNP0210689 C18H28O3 107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+ UHFFFAOYSA YUAMLBJTILMTGK 65.63564222682365 107.0479_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0210689 0.002950875420902042
0.3611230808030158 InChI=1S/C18H28O3/c1-11-15-8-13-7-12(10-20)14(5-4-6-19)18(15,9-16(11)21)17(13,2)3/h12-14,19-20H,4-10H2,1-3H3 1392.0;1592.0;1492.0;1392.0 2 107.0479:C([C])(=[C][C][C][C])[C]=O;165.0926:[C]([C][C][O])[C][C]1[C]C(C([C])=[C]1)=O;209.1184:[C]([C][C][O])[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O;221.1176:[C]([C][C][O])[C]([C][C][O])[C]1[C]C(C([C])=C1[C])=O 292.203844756 CNP0143283 C18H28O3 107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA JUVISUKSYZUMFB 65.09442388122665 107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0143283 0.0029543382200101463
0.3402899346110475 InChI=1S/C18H28O3/c1-5-16(19)20-13-14(2)7-6-10-18(4)15-8-11-17(3,21-18)12-9-15/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3 348.0;1868.0;448.0;808.0;1244.0;1256.0 2 87.0438:[C]([C])C(=O)O[C];89.0592:[C]([C])C(=O)O[C];93.0702:[C]1=[C][C][C][C][C]1[C];107.0479:[C]1=[C][C][C]([C])O[C]1[C];165.0926:[C]([C][C][C][C])=C([C])[C]OC([C])=O;209.1184:[C]([C])C(=O)O[C]C([C])=[C][C][C]C([C])([C])[O] 292.203844756 CNP0416064 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H19O3-2H]+ UHFFFAOYSA MQJPOSCYXGJLPQ 61.33913455996812 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0416064 0.0023918710842661503
0.3398255911881433 InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20) 348.0;808.0;448.0;1256.0;1056.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C][C][C][C]=[C][C]=[C];93.0702:[C][C][C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C][C]1C(=[C])O1;209.1184:[C]([C][C][C]=[C][C]=[C][O])[C][C][C][C]C(=O)[O] 292.203844756 CNP0081386 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA YZBZORUZOSCZRN 61.25543410102826 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;209.1184_111.8 6 24 1138 1138_CNP0081386 0.002728601468895902
0.3180102622663588 InChI=1S/C18H28O3/c1-12(20)6-7-14-13(2)15(21)10-16-17(3,11-19)8-5-9-18(14,16)4/h6-7,14-16,19,21H,2,5,8-11H2,1,3-4H3 1592.0;1539.0;1439.0;796.0;1392.0 2 91.0534:[C](=[C][C][C])[C][C]=[C];93.0702:[C](=[C][C][C])[C][C]=[C];107.0479:[C](=[C]C([C])=O)[C][C]=[C];165.0926:[C](=[C]C([C])=O)[C]C(=[C])[C]([C][C])[O];221.1176:[C](=[C]C([C])=O)[C]C(=[C])[C]([C][C][C]([C])[C][O])[O] 292.203844756 CNP0215738 C18H28O3 91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA JXOIHUQGYNBPCC 57.32310093421627 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;221.1176_140.3 5 24 1138 1138_CNP0215738 0.002712907285961923
0.2971035315473448 InChI=1S/C18H28O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h10-16,19-20H,2-9H2,1H3 1392.0;1492.0;1492.0;1492.0;1244.0;1492.0 2 87.0438:[C]([C][C][C][O])[O];89.0592:[C]([C][C][C][O])[O];93.0702:[C]1[C][C][C][C][C]1[C];107.0479:[C]1[C][C][C]([C][C])C1=O;165.0926:[C]1[C][C]([C][C][C]([C])[O])[C]([C])C1=O;209.1184:[C]1[C][C]([C][C][C]([C][C][C][O])[O])[C]([C])C1=O 292.203844756 CNP0113746 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA PDQDPBXUHQIIKF 53.55454759675595 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0113746 0.0022471957589675373
0.296338734213375 InChI=1S/C18H28O3/c1-15(2)14-11-5-6-12-7-8-13(19)18(12,14)17(20,10-21-4)16(15,3)9-11/h5-6,11-14,19-20H,7-10H2,1-4H3 1492.0;1392.0;1492.0;1492.0 2 87.0438:[C]([C]O[C])([C])[O];93.0702:[C]=[C][C][C][C]([C])[C];209.1184:[C](=[C])[C]1[C][C][C]([C]1C([C]O[C])([C][C])[O])[O];221.1176:[C]1=[C][C]2[C][C]([C])C([C]O[C])(C([C]1)([C][O])[C]2)[O] 292.203844756 CNP0093144 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H10-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA RANKACWCUPIJMQ 53.41668866586191 87.0438_138.0;93.0702_126.1;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0093144 0.002298709167961569
0.2874565558391524 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-16(2)19)18(20)21-3/h1,14H,5-13,15H2,2-3H3 796.0;896.0;708.0 2 87.0438:[C](=[C])C(=O)O[C];165.0926:[C]([C])[C][C][C]=C([C]C([C])=O)[C]=O;209.1184:[C]([C])[C][C][C][C][C]=C([C][C]=O)C(=O)O[C] 292.203844756 CNP0273245 C18H28O3 87.0438:[C4H4O2+2H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA PSBRSUDXSHBUIU 51.815627103154185 87.0438_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0273245 0.002432163399558836
0.2691366628324168 InChI=1S/C18H28O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h10-15,17,19-20H,2-9H2,1H3 1492.0;1156.0;1244.0;1044.0 2 93.0702:[C]1[C][C][C][C]([C])[C]1;107.0479:[C]1[C][C][C]([C][C])C1=O;165.0926:[C]1[C][C]2[C]([C][C][C][C]2C1=O)[C][O];209.1184:[C]1[C][C]([C][C]([C][C][C][C][O])[O])[C]([C])C1=O 292.203844756 CNP0333234 C18H28O3 93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA MWTVKHPOHVKKET 48.51336550805647 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0333234 0.002233090886081214
0.2672591215446875 InChI=1S/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3 1492.0;1492.0;1156.0;796.0 2 87.0438:[C][C]C(=O)O[C];93.0702:[C]1[C][C]C([C])([C])[C]1;165.0926:[C]1[C][C]2[C]C(=O)O[C]C2([C])[C][C]1;209.1184:[C]([C][C]C1([C])[C]OC([C][C]1)=O)[C]([C])[C][O] 292.203844756 CNP0236500 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA KMTXKMXDKGLFCK 48.17492835204255 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0236500 0.002184182296856113
0.2488761967912644 InChI=1S/C18H28O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h11,15,17-21H,2-5,8,10,12,14,16H2,1H3 808.0;348.0;448.0 2 91.0534:[C]([C])[C]C#CC#[C];107.0479:[C]([C])[C](C#CC#[C])[O];165.0926:[C]([C])[C](C#CC#C[C]=[C][C][O])[O] 292.203844756 CNP0254829 C18H28O3 91.0534:[C7H5+H]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+ UHFFFAOYSA CJWSTQBYJWFAJS 44.861304937512735 91.0534_171.3;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0254829 0.0020964860238375416
0.2467331035306857 InChI=1S/C18H28O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h9,14,17-21H,2-8,12,16H2,1H3 908.0;348.0;448.0 2 91.0534:[C]([C])[C]C#CC#[C];107.0479:[C]([C])[C](C#CC#[C])[O];165.0926:[C]([C])[C](C#CC#C[C]([C]=[C])[O])[O] 292.203844756 CNP0215030 C18H28O3 91.0534:[C7H4+2H]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+ UHFFFAOYSA UAPHRLWQVWHFJC 44.47500057609972 91.0534_171.3;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0215030 0.0021158611547629595
0.2455854588916933 InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3 1492.0;1856.0;796.0 2 107.0479:[C]([C])[C]([C])[C][C][C]=O;165.0926:[C]([C])C1([C])C([C])=C(C([C][C]1)=O)[O];209.1184:[C]([C][C][C][C]([C])[O])[C]([C])C([C])=C([C]=O)[O] 292.203844756 CNP0403648 C18H28O3 107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA HBRFKORKLCCQOQ 44.2681313102819 107.0479_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0403648 0.002611737675790634
0.2302934284249996 InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;448.0;696.0;348.0;696.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])=[C]C#C[C]=[C];93.0702:[C]([C])[C][C]=[C]C#[C];107.0479:[C](=[C])C#C[C]=[C][C][O] 292.203844756 CNP0204929 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H9]+;107.0479:[C7H6O]+H+ UHFFFAOYSA DFVZVNJGUDAZDP 41.511658611305975 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0204929 0.0024945604066620814
0.2204591641683912 InChI=1S/C18H28O3/c1-13(6-5-7-14(2)20)8-9-16-15(3)17(21)10-11-18(16,4)12-19/h6,8-9,14,19-20H,5,7,10-12H2,1-4H3 1408.0;796.0;1044.0;696.0 2 91.0534:[C]([C])=C([C])[C]=[C][C];93.0702:[C]([C][C])=C([C])[C]=[C];107.0479:[C](=[C])[C]=C([C])C([C])=O;165.0926:[C](=[C])C1=[C]C([C][C]C1([C])[C][O])=O 292.203844756 CNP0199704 C18H28O3 91.0534:[C7H8-H]+;93.0702:[C7H10-H]+;107.0479:[C7H7O]+;165.0926:[C10H12O2]+H+ UHFFFAOYSA NZAAUHVZNQSNCV 39.73897832552592 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6 4 24 1138 1138_CNP0199704 0.0035750287539212285
0.2187182622271122 InChI=1S/C18H28O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h12-13,15,19,21H,2-11H2,1H3 1392.0;1492.0;1492.0;1492.0;1244.0 2 87.0438:[C]([C])[C]([C][O])[O];89.0592:[C]([C])[C]([C][O])[O];93.0702:[C]1[C][C][C][C]([C])[C]1;107.0479:[C]1[C]C([C][C]([C])[C]1)=O;209.1184:[C]([C][C][C][C]=O)[C]1[C][C]([C])C([C]1)([C][O])[O] 292.203844756 CNP0338835 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA DNACOAAHNFXRTM 39.42517116413022 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;209.1184_111.8 5 24 1138 1138_CNP0338835 0.0021141710293526806
0.2101204049873061 InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;696.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]C([C])=O 292.203844756 CNP0086877 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+ UHFFFAOYSA UDNFCQRCBRMBQF 37.87536005154863 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0086877 0.004941229914610767
0.2072435786975339 InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9,11-12,15,17,19H,2,5,8,10,13-14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;696.0;908.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C]=[C])[C]=[C][C]=[C];93.0702:[C]([C]=[C])[C]=[C][C]=[C];107.0479:[C](=[C])[C][C][C][C][C]=O 292.203844756 CNP0308382 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H9O-2H]+ UHFFFAOYSA NGBYXHBSPUAWMR 37.356796271236746 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0308382 0.0032094512050764175
0.2066948702230272 InChI=1S/C18H28O3/c1-12(19)21-11-14-4-5-17-16(14)8-13-6-7-18(17,2)9-15(13)10-20-3/h9,13-14,16-17H,4-8,10-11H2,1-3H3 696.0;1492.0;1244.0;1044.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]1[C][C][C]=[C][C]1[C];93.0702:[C]1[C][C][C]=[C][C]1[C];209.1184:C([C])(=O)O[C][C]([C])[C][C][C]C(=[C])[C]O[C] 292.203844756 CNP0029636 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA SZQVHHNSXMFIQI 37.25788854717951 87.0438_138.0;91.0534_171.3;93.0702_126.1;209.1184_111.8 4 24 1138 1138_CNP0029636 0.0022101810580061666
0.1947693428720947 InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14H,2,5-8,10,13,15-16H2,1H3,(H,20,21) 348.0;448.0;1291.0;1091.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]=[C][C]=[C][C];93.0702:[C]([C])[C]=[C][C]=[C][C];107.0479:[C]([C])=[C][C]=[C]C([C])=O 292.203844756 CNP0222355 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+ UHFFFAOYSA KWTFJBXQTYIPIU 35.10824657286271 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0222355 0.004493598542418865
0.1673881376418352 InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C][C])[C]=[C][C]=[C];107.0479:[C]([C])=[C][C]C([C]=[C])=O 292.203844756 CNP0385342 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+ UHFFFAOYSA BNMYUQILBYIYOG 30.172633552299203 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0 4 24 1138 1138_CNP0385342 0.0045786928015641454
0.1671418487797541 InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20) 348.0;448.0;808.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C][C][C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]O[C]=[C] 292.203844756 CNP0433373 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+ UHFFFAOYSA QWRJRLCIDLDGLM 30.128238628690653 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0 4 24 1138 1138_CNP0433373 0.002703375315133055
0.1494856701687132 InChI=1S/C18H28O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10,12-17,20-21H,2-9H2,1H3 1156.0;1592.0;1244.0 2 93.0702:[C]1[C][C]C([C])([C]1)[C];107.0479:[C]1[C]C([C][C][C]1[C])=O;165.0926:[C]1([C][C]2[C]([C])[C][C]([C][C]2[C]1)[O])[O] 292.203844756 CNP0184938 C18H28O3 93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+ UHFFFAOYSA CXNZCFVPMJZWJF 26.945615208237868 93.0702_126.1;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0184938 0.0019884134464580702
1.0 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21) 348.0;796.0;908.0;708.0;696.0;348.0 2 87.0428:[C][C][C]C(=O)[O];107.0486:[C]([C])[C]=[C][C]=[C][C]=O;121.0276:[C](=[C])C([C][C][C][C]=O)=O;149.0591:[C](=[C])[C]=[C]C([C][C][C][C]=O)=O;151.1114:[C]([C])[C][C][C][C]=[C][C]=[C][C]=O;167.0709:[C](=[C])[C]=[C]C([C][C][C]C(=O)[O])=O 294.21949482 CNP0415930 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA YVWMHFYOIJMUMN 86.7064677444438 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0415930 1.0
0.9561679055302352 InChI=1S/C18H30O3/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C]([C])=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C][C][C])=[C]C#C[C]=[C]O[C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0228945 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA AAYSBNXVIDAGPI 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0228945 0.0037084259400495365
0.9561679055302352 InChI=1S/C18H30O3/c1-3-17(2)13-11-9-7-5-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C][C]=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C]=[C]C#C[C]=[C]O[C])[C][C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0254869 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA POILPAKVYRBZLL 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0254869 0.0037084259400495365
0.9561679055302352 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19/h10-11,14-15,18-20H,2-9,16-17H2,1H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C]([C])=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C])[C][C]=[C]C#C[C]=[C]O[C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0284656 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA DLSPCSIOTSYWBY 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0284656 0.0037084259400495365
0.9356549897737992 InChI=1S/C18H30O3/c1-5-6-7-8-9-10-11-12-13-16-14(2)17(19)15(3)18(20-4)21-16/h5-13H2,1-4H3 708.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:[c]([C])c(O[C])o;107.0486:[C]([C])[C][c]c([C])c=O;121.0276:c1([C])[c]o[c]c([C])c1=O;149.0591:[C]([C])c1c([C])c(c([C])[c]o1)=O;151.1114:[C]([C])[C][C][C][C][c]c([C])c=O;167.0709:c1([C])c([C])oc(c([C])c1=O)O[C] 294.21949482 CNP0214546 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA WKDCECLQLOZEBT 81.12733919074981 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0214546 0.0035343182521415215
0.921726679408285 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)15-17-13-14-18(20)21-17/h13-16,19H,2-12H2,1H3 1156.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:[C]([C])([C]=[C][O])[O];107.0486:[C]([C])[C]([C]=[C][C]=[C])[O];121.0276:[C]1=[C]C(=[C][C][C])OC1=O;149.0591:[C]([C])[C][C][C]=C1[C]=[C]C(=O)O1;151.1114:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];167.0709:[C]([C])[C][C]([C]=C1[C]=[C]C(=O)O1)[O] 294.21949482 CNP0164636 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA YGIVJGMUJAYHJF 79.91966459730776 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0164636 0.0041844302590189585
0.9152378535727954 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3 1520.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:C(=[C])([C]([C])[O])[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;121.0276:[C]([C])=C1[C]C(=[C])OC1=O;149.0591:[C]([C])[C][C]=C1[C]C(=[C])OC1=O;151.1114:[C]([C])[C][C][C][C][C][C]=[C][C]=O;167.0709:[C]([C])[C][C]=C1[C](C(=[C])OC1=O)[O] 294.21949482 CNP0201937 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA WCKRVXUPNAUYPH 79.35704142930356 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0201937 0.004042802101229565
0.91271986524718 InChI=1S/C18H30O3/c1-6-13(4)9-14(7-2)10-16-11-15(8-3)17(21-16)12-18(19)20-5/h11-14,16H,6-10H2,1-5H3 1651.0;796.0;1168.0;708.0;960.0;348.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C1=[C][C]OC1=[C];121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];149.0591:[C]([C])C1=[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C][C][C]1[C]=C([C][C])[C]O1;167.0709:[C]([C])C1=[C][C]OC1=[C]C(=O)O[C] 294.21949482 CNP0297230 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H8O-H]+;121.0276:[C7H6O2-H]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA RLUDYXBURNZPFV 79.1387155557677 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0297230 0.004468166263970978
0.8939487248311053 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;796.0;708.0;696.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C]C([C][C])=O;149.0591:[C](=[C][C][C][C][C]=O)[C]=[C][C]=O;151.1114:[C]([C])[C][C][C]C([C]=[C][C]=[C])=O;167.0709:[C](=[C][C][C][C]C(=O)[O])[C]=[C][C]=O 294.21949482 CNP0121137 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA UXONISNZWGFLGH 77.5111362747549 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0121137 0.004254073517185039
0.8799335067093645 InChI=1S/C18H30O3/c1-5-8-14(6-2)9-13(4)10-16-11-15(7-3)17(21-16)12-18(19)20/h11,13-14H,5-10,12H2,1-4H3,(H,19,20) 696.0;1915.0;708.0;696.0;348.0 2 107.0486:[C]([C])c1[c][c]oc1[C];121.0276:[C]([C])c([c])c([C][C]=O)o;149.0591:[C]([C])c1[c]c([C])oc1[C][C]=O;151.1114:[C]([C])c1[c]c([C][C]([C])[C])o[c]1;167.0709:[C]([C])c1[c]c([C])oc1[C]C(=O)[O] 294.21949482 CNP0147261 C18H30O3 107.0486:[C7H7O]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA GJHOJUCNLYBQEQ 76.29592621675084 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0147261 0.003425587090574322
0.8748213524698369 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-17(21-2)14-13-16(19)18(15)20/h13-14,19-20H,3-12H2,1-2H3 1772.0;1772.0;708.0;708.0;1572.0;348.0 2 87.0428:[c]([C])c([c][O])[O];107.0486:[C]([C])[c]c([c][c])O[C];121.0276:[c]1[c]c(c(c([C])[c]1)[O])[O];149.0591:[C]([C])[C]c1[c][c][c]c(c1[O])[O];151.1114:[C]([C])[C][C][C][c]c([c][c])O[C];167.0709:[C]([C])c1c([c][c]c(c1[O])[O])O[C] 294.21949482 CNP0136063 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA GWHUDSFTSIWWMJ 75.85266938007662 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0136063 0.003441409949605428
0.8017783225330052 InChI=1S/C18H30O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3 1651.0;1068.0;1168.0;708.0;1256.0;696.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C(=[C])[C]=[C][C]=O;121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];149.0591:[C]([C])C1=[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C][C]C([C])([C]=[C][C][C])[O];167.0709:C1([C])=[C][C]([C])OC1=[C]C(=O)O[C] 294.21949482 CNP0433949 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H6O2-H]+;149.0591:[C9H9O2]+;151.1114:[C10H17O-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SDKUCFOAIGFXKN 69.51936626090227 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0433949 0.00425537492781243
0.7929848154069664 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,10,13,16H,2-6,8-9,11-12,14-15H2,1H3,(H,20,21) 708.0;708.0;796.0;348.0 2 107.0486:[C]([C]=[C][C]=[C][C]=O)[C];149.0591:[C]([C]=[C][C]=[C][C]=O)[C][C][C]=O;151.1114:[C]([C])[C][C]C([C][C][C][C]=[C])=O;167.0709:[C]([C]=[C][C]=[C]C(=O)[O])[C][C][C]=O 294.21949482 CNP0087376 C18H30O3 107.0486:[C7H7O]+;149.0591:[C9H9O2]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA MECYDNMVWUSMSU 68.75691231891786 107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0087376 0.004035106609869891
0.7896236690825225 InChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3 1520.0;1532.0;708.0;1056.0;348.0 2 87.0428:[C]([C])[c]c(=O)o;107.0486:[C]([C])([C])[C]c([c][c])o;149.0591:[C]([C])([C])[C]c1[c][c][c]c(=O)o1;151.1114:[C]([C])[c]c([c][c][C][C]([C])[C])[O];167.0709:[C]([C])([C])[C]c1[c]c([c]c(=O)o1)[O] 294.21949482 CNP0126074 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA UKKBPFNFZNYGPP 68.4654791935531 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0126074 0.0032510081553296455
0.7877587299659269 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h4-5,14-15,17,19H,3,6-13H2,1-2H3 1256.0;1256.0;908.0;908.0;1056.0;796.0 2 87.0428:[C]([C])([C])O[C]=O;107.0486:[C]([C])[C][C][C]=[C][C]=O;121.0276:[C]([C])=C1[C][C]([C])OC1=O;149.0591:[C]([C])[C][C]=C1[C][C]([C])OC1=O;151.1114:[C]([C])[C][C][C][C][C][C]=[C][C]=O;167.0709:[C]([C])[C][C][C]=C1[C]([C]OC1=O)[O] 294.21949482 CNP0081641 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA SYQYUHNZUXSKCQ 68.30377691019466 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0081641 0.003768837762774589
0.7742671161632714 InChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20) 1651.0;896.0;908.0;908.0;796.0;1324.0 2 87.0428:C(=[C])([C][O])[C][O];107.0486:[C]([C])[C][C]1[C]([C]=[C])O1;121.0276:[C]([C])[C]1[C](C(=[C])[C]=O)O1;149.0591:[C][C][C][C][C]1[C](C(=[C])[C]=O)O1;151.1114:[C]([C][C][C][C]1[C]O1)[C]=C([C])[C];167.0709:[C]([C][C][C][C]1[C]([C]C(=O)[O])O1)[C] 294.21949482 CNP0299819 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA WSCIWZRMZZZKRD 67.13396673319421 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0299819 0.003741829780385748
0.7653492285687669 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h9-10,15-16H,2-8,11-14H2,1H3,(H,20,21) 896.0;908.0;1072.0;796.0;712.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])[C][C]=[C][C][C][C][C][C]=O;167.0709:[C]([C])[C][C][C]C([C]=[C]C(=O)[O])=O 294.21949482 CNP0371578 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H10O2-H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA JOXIVAIPQNTJLU 66.36072820013273 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0371578 0.0038045832947798098
0.746752387073462 InChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-16(2)19)18(20)21-3/h4,14H,1,5-13,15H2,2-3H3 896.0;908.0;908.0;796.0;796.0 2 87.0428:[C](=[C])C(=O)O[C];121.0276:[C]([C])=C([C]C([C])=O)[C]=O;149.0591:[C]([C])[C][C]=C([C]C([C])=O)[C]=O;151.1114:[C]([C])[C][C][C][C]=[C][C]C([C])=O;167.0709:[C]([C])[C][C]=C([C][C]=O)C(=O)O[C] 294.21949482 CNP0121028 C18H30O3 87.0428:[C4H4O2+2H]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA NVSJAROWBKQATK 64.74826176287155 87.0428_127.0;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0121028 0.004077856513936193
0.6664488107241273 InChI=1S/C18H30O3/c1-2-16(19)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3 708.0;1256.0;1244.0;808.0;1044.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]=[C][C][C][O];149.0591:[C](=[C])[C][C]=[C][C][C]OC([C])=O;151.1114:[C]([C])[C]([C][C][C]=[C][C][C]=[C])[O];167.0709:[C](=[C])[C][C]=[C][C][C]([C][O])O[C]=O 294.21949482 CNP0235755 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA JEWULUYLEVWRFY 57.78542231037447 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0235755 0.003927032055189991
0.6658551922957493 InChI=1S/C18H30O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,14-15H,6-8,12-13H2,1-5H3 1651.0;1168.0;908.0;1256.0;796.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])[C]([C])[C]=[C][C]=O;149.0591:[C]([C])[C]1[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C]([C]=[C][C])[C]C([C])([C])[O];167.0709:[C]1([C])[C][C]([C])OC1=[C]C(=O)O[C] 294.21949482 CNP0333541 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H8O-H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H17O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CQSUOAMXLAIXBZ 57.733951753261806 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0333541 0.0037146646850362746
0.6397046603466757 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h3-4,12-15,17,19H,2,5-11,16H2,1H3,(H,20,21) 1172.0;896.0;908.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])=[C][C]=[C][C]([C])[O];121.0276:[C](=[C])[C]=[C][C][C]C(=O)[O];149.0591:[C]([C])[C]=[C][C]=[C][C][C]C(=O)[O];151.1114:[C]([C])[C][C][C]=[C][C]=[C][C]([C])[O] 294.21949482 CNP0275972 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA WOAUICHIUBIWJY 55.46653149831941 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 5 16 1151 1151_CNP0275972 0.0035210711129541705
0.6138618233426819 InChI=1S/C18H30O3/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3 1651.0;1068.0;1168.0;696.0;696.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C(=[C])[C]=[C][C]=O;121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];151.1114:[C]([C])C1=[C]C([C][C])([C])OC1=[C];167.0709:[C]([C])[C]1[C]=[C]C(=[C]C(=O)O[C])O1 294.21949482 CNP0305044 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H6O2-H]+;151.1114:[C10H14O]+H+;167.0709:[C9H10O3]+H+ UHFFFAOYSA HTKSPKWIEZBJMH 53.2257903852077 87.0428_127.0;107.0486_116.5;121.0276_118.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0305044 0.0038949418387218457
0.6086080080224975 InChI=1S/C18H30O3/c1-12(2)13(3)6-7-14(4)15-8-9-16(19)18(15,5)11-10-17(20)21/h6-7,12-15H,8-11H2,1-5H3,(H,20,21) 1144.0;908.0;696.0;1244.0 2 87.0428:[C]([C]C(=O)[O])[C];149.0591:[C]1[C][C]C([C])([C][C][C]=O)C1=O;151.1114:[C](=[C])[C]([C])[C]1[C][C]C([C]1[C])=O;167.0709:[C]([C]C(=O)[O])C([C])([C][C][C])[C]=O 294.21949482 CNP0072014 C18H30O3 87.0428:[C4H5O2+H]+H+;149.0591:[C9H11O2-2H]+;151.1114:[C10H14O]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GTKVZLUPHRHIRN 52.77025061661287 87.0428_127.0;149.0591_193.6;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0072014 0.003479796662847658
0.5863028955683754 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,15-16H,1,3-14H2,(H,20,21) 896.0;908.0;908.0;696.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])[C][C][C][C][C]C([C]=[C])=O 294.21949482 CNP0244491 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA LAIGSRSLYYWKPR 50.83625310307335 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 4 16 1151 1151_CNP0244491 0.003530897959796348
0.5747921102201692 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h7-8,15-16H,2-6,9-14H2,1H3,(H,20,21) 896.0;908.0;908.0;796.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])=[C][C][C][C][C][C][C][C]=O 294.21949482 CNP0290503 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+ UHFFFAOYSA BFEZTQZQUDAAIS 49.83819356456589 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 4 16 1151 1151_CNP0290503 0.0035088197072810586
0.5061107781233802 InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20) 348.0;796.0;696.0;1772.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:c1([C])c([C])[c]oc1[C];151.1114:[C]([C])[C][C]c1c([C])c([C])[c]o1;167.0709:[C]([C][C][C][c]o[c])[C][C]C(=O)[O] 294.21949482 CNP0293564 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA RFNALLFQILGKLF 43.88307785847022 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0293564 0.0027538952961099258
0.4885083256993595 InChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3 708.0;1256.0;796.0;1044.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;151.1114:[C]([C][C][C][C]C([C]=[C])=O)[C][C];167.0709:[C]([C])[C][C][C]([C]=[C][C]=O)O[C]=O 294.21949482 CNP0199008 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA SSQZBGJHGPTSLK 42.35683138514376 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0199008 0.0035030425814421466
0.4822272881084067 InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3 1144.0;1551.0;1056.0;696.0 2 87.0428:[C]([C])[C]O[C]=O;107.0486:[C]([C])C1([C]=[C][C]O1)[C];151.1114:[C]([C])[C]([C]=[C])[C]1C([C][C])([C])O1;167.0709:[C]([C])[C]1[C](C2([C])[C]=[C]C(=O)O2)O1 294.21949482 CNP0261109 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA UYKLIVZPURVAGU 41.81222480186217 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0261109 0.0030795377901224317
0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15,17,19H,2-6,8,10,13,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C][C]([C]=[C])[O];151.1114:[C]([C])[C][C]=[C][C]([C]=[C][C]=[C])[O] 294.21949482 CNP0053932 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA XLQJTUVHYOEDEB 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0053932 0.003604514183956422
0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]1[C]=[C]C([C]1)=O;151.1114:[C]([C])[C][C][C][C]1[C]=[C]C([C]1)=O 294.21949482 CNP0179416 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA WKABMUFTMQMEAJ 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0179416 0.0034051751098808417
0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C]C([C]=[C])=O;151.1114:[C]([C])[C][C][C][C]=[C]C([C]=[C])=O 294.21949482 CNP0197032 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA PQDJTTDGUJFDQI 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0197032 0.003842181427079475
0.4443051237683677 InChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:c1([C])c([C])[c]oc1[C];151.1114:[C]([C])[C]c1c([C])c([C])c([C])o1 294.21949482 CNP0372367 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA NMZGYZMOQZXEOU 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0372367 0.002640814036042318
0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])C#C[C]=[C][C][O];151.1114:[C]([C])[C][C][C]C#C[C]=[C][C][O] 294.21949482 CNP0423807 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA AUBZNAUZNGCKAN 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0423807 0.002912253934661354
0.4443051237683677 InChI=1S/C18H30O3/c1-3-4-11-16-14-15(2)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h14H,3-13H2,1-2H3,(H,19,20) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])c1[c]c([C])[c]o1;151.1114:[C]([C])[C][C]c1[c]c([C])c([C])o1 294.21949482 CNP0428733 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA FKRZJGPWVXVAFI 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0428733 0.002640814036042318
0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:C([C])#C[C]=[C][C]([C])[O];151.1114:[C]([C])[C][C][C][C]([C]=[C]C#[C])[O] 294.21949482 CNP0428961 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA FYPCNVCBWHQKJO 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0428961 0.0029086429140291457
0.4443051237683677 InChI=1S/C18H30O3/c1-4-16-14-15(3)17(21-16)12-10-8-6-7-9-11-13-18(19)20-5-2/h14H,4-13H2,1-3H3 348.0;796.0;348.0 2 87.0428:[C]([C])OC([C])=O;107.0486:c1([C])[c]c([C])oc1[C];151.1114:[C]([C])c1[c]c([C])c([C][C][C])o1 294.21949482 CNP0433737 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA RRBJIXGODCEJRG 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0433737 0.002667074056705205
0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,8,11,14,19H,2,5-7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C]=[C][C]=[C][O];151.1114:[C]([C])[C]=[C][C][C][C]=[C][C]=[C][O] 294.21949482 CNP0084953 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA YUPHIKSLGBATJK 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0084953 0.003414007196307265
0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C][C][C]1[C]O1;151.1114:[C]([C])[C]=[C][C][C]=[C][C][C]1[C]O1 294.21949482 CNP0129495 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA JTEGNNHWOIJBJZ 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0129495 0.003774847011533718
0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14,17,19H,2,5-8,10,13,15-16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C][C]([C][C])[O];151.1114:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C])[O] 294.21949482 CNP0182809 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA WOZLPPGKSWZLBI 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0182809 0.003587637056434969
0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]1[C]([C][C])O1;151.1114:[C]([C])[C]=[C][C][C]1[C]([C][C]=[C])O1 294.21949482 CNP0186441 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA BKKGUKSHPCTUGE 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0186441 0.0033470431227711215
0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]([C]=[C][C])[O];151.1114:[C]([C])[C]=[C][C][C]([C]=[C][C]=[C])[O] 294.21949482 CNP0192749 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA KLLGGGQNRTVBSU 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0192749 0.0035750618854923887
0.4298568692289905 InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C][C][C]1[C]O1;151.1114:[C]([C])[C]1[C]([C][C]=[C][C][C]=[C])O1 294.21949482 CNP0234143 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA HKSDVVJONLXYKL 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0234143 0.0036928272472959364
0.4274447492773419 InChI=1S/C18H30O3/c19-17-14-13-16(15-17)11-9-7-5-3-1-2-4-6-8-10-12-18(20)21/h15H,1-14H2,(H,20,21) 348.0;1244.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;151.1114:[C]([C])[C][C][C]C=1[C][C]C([C]1)=O 294.21949482 CNP0247023 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA UGTCOILQUYCYAW 37.06222436574771 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0247023 0.0033729881190577796
0.4171697728745158 InChI=1S/C18H30O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3 696.0;796.0;1044.0 2 87.0428:[C]([C])[C]O[C]=O;151.1114:[C]([C][C][C])=[C][C][C]=[C][C][C][O];167.0709:[C](=[C])[C][C]=[C][C][C]([C]O[C]=O)[O] 294.21949482 CNP0149502 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA FYQCXLILPFHHCJ 36.17131745570115 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0149502 0.003441899074554332
0.4105518339732328 InChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3 1508.0;1056.0;696.0 2 87.0428:[C]([C])[c]oc=O;151.1114:[C]([C])[C][C][C][C][c]c([c][c])[O];167.0709:[C]([C])[C][C]c1c([c][c]oc1=O)[O] 294.21949482 CNP0266951 C18H30O3 87.0428:[C4H4O2+2H]+H+;151.1114:[C10H15O]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SJGBVXPXTMNDDG 35.59749934982236 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0266951 0.0025223391645299207
0.4030058557042936 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3 708.0;796.0;1244.0 2 87.0428:[C][C][C]C(=O)[O];151.1114:[C]([C])[C][C][C]=[C][C][C]=[C][C][O];167.0709:[C]([C])=[C][C]([C][C][C]([C])O[C]=O)[O] 294.21949482 CNP0231851 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA VLPHJTSSBQZBFD 34.94321422844631 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0231851 0.003205922715838979
0.3859345807070951 InChI=1S/C18H30O3/c1-5-9-10-14(6-2)12-17(7-3)13-18(8-4)15(20-17)11-16(19)21-18/h9-10,14-15H,5-8,11-13H2,1-4H3 1492.0;1256.0;796.0 2 87.0428:[C]([C])[C]O[C]=O;151.1114:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[O];167.0709:[C]([C])C12[C][C]([C])O[C]2[C]C(=O)O1 294.21949482 CNP0323391 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CUKSEWOBMWHBEW 33.46302427354519 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0323391 0.0028442246815374985
0.3768521382670077 InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;708.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](C#[C])[C][C][C][C]=O;151.1114:[C]([C])[C][C][C][C]([C]=[C]C#[C])[O] 294.21949482 CNP0307846 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H7O]+;151.1114:[C10H14O]+H+ UHFFFAOYSA FPBPRIGRWBZTAC 32.675517771072975 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0307846 0.0027500220931698204
0.3718101507323532 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20) 348.0;796.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])=[C][C]=[C]O[C]=[C];151.1114:[C]([C])[C][C][C]=[C][C]=[C]O[C]=[C] 294.21949482 CNP0081213 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA HHZKKFXQEIBVEV 32.23834484153157 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0081213 0.003472552562491531
0.3718101507323532 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C]C#C[C][O];151.1114:[C]([C])[C][C][C][C]=[C]C#C[C][O] 294.21949482 CNP0256388 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA OTAWOAZBNLPFQR 32.23834484153157 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0256388 0.0027676440385750447
0.3684319554286059 InChI=1S/C18H30O3/c1-11(19)13-14(21-13)15-17(4)9-6-8-16(2,3)12(17)7-10-18(15,5)20/h12-15,20H,6-10H2,1-5H3 448.0;1244.0;1592.0 2 87.0428:C([C])([C]1[C]O1)=O;151.1114:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];167.0709:C([C])([C]1[C]([C]([C][C])[C]([C])[O])O1)=O 294.21949482 CNP0198017 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA NPZLRLSICAXOCO 31.94543345939277 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0198017 0.002663327299476124
0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C][C][C][C][C]=O)=[C];151.1114:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C])[O] 294.21949482 CNP0144469 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA JIYAONITMKZUHD 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0144469 0.003125356686474338
0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C][C][C][C]=O;151.1114:[C]=[C][C][C]=[C][C][C]1[C]([C][C])O1 294.21949482 CNP0211093 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA TVHXKPMFCYEQTM 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0211093 0.0035078479888762805
0.3664661359149951 InChI=1S/C18H30O3/c1-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21-2/h6-9,12,15,17,19H,3-5,10-11,13-14,16H2,1-2H3 348.0;908.0;696.0 2 87.0428:[C]([C])C(=O)O[C];107.0486:[C]([C])=[C][C][C][C][C]=O;151.1114:[C]([C][C]=[C][C]=[C][C]([C][C])[O])=[C] 294.21949482 CNP0386724 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA LHXZOGRKPMWMPS 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0386724 0.0032716936889437397
0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h5-6,11-12,14-15,17,19H,2-4,7-10,13,16H2,1H3,(H,20,21) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]=[C][C][C][C][C][C]=O;151.1114:[C](=[C])[C][C]=[C][C]([C]=[C][C][C])[O] 294.21949482 CNP0426090 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA TWTHFEGWSHYELZ 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0426090 0.0030940863915979912
0.3610182392312359 InChI=1S/C18H30O3/c1-6-7-8-16-17-12(2)9-13(3)18(11-21-16,14(17)4)10-20-15(5)19/h9,13-14,16-17H,6-8,10-11H2,1-5H3 1492.0;1056.0;1244.0 2 87.0428:C([C])(=O)O[C][C];151.1114:C1([C])=[C][C]([C])[C]([C][O])[C]([C])[C]1;167.0709:[C]1([C])[C][C]O[C][C]1[C]OC([C])=O 294.21949482 CNP0222610 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H15O]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA PTOBLQWYQHCBCQ 31.30261631505905 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0222610 0.002822713861185215
0.3552351916589628 InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,5,7,9,11,17,19H,4,6,8,10,12-16H2,1H3,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C](=[C])[C]=[C][C]=[C][C][C][C]([C])[O] 294.21949482 CNP0183394 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA IULIULPFRYVHEC 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0183394 0.0031427797560122195
0.3552351916589628 InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C]=[C][C]=[C][C]=[C][C][C][C][C][O] 294.21949482 CNP0214249 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA YPHQMIRXEFDOQM 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0214249 0.00309792677339924
0.3552351916589628 InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C](=[C])[C][C]=[C][C][C]=[C][C]([C])[O] 294.21949482 CNP0287815 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA PSQSSLVXOIJSMX 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0287815 0.0033499735939928527
0.3541144616079019 InChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3 1144.0;1044.0;1516.0 2 87.0428:[C]1[C]O[C]([C])O1;151.1114:[C]1[C][C][C]([C]=C([C])[C][O])[C]1[C];167.0709:C1(=[C][C][C]([C])[C]([C]([C]1)[O])[O])[C][O] 294.21949482 CNP0243521 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H15O]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA NRNQVCNAWNDYOT 30.70401414324663 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0243521 0.002696160559098307
0.2853199958269634 InChI=1S/C18H30O3/c1-12(19)7-8-13-17(4)10-6-9-16(2,3)14(17)11-15(20)18(13,5)21/h7-8,13-15,20-21H,6,9-11H2,1-5H3 796.0;1056.0;1244.0 2 87.0428:[C]([C])([C]([C])[O])[O];107.0486:[C](=[C]C([C])=O)[C][C][C];151.1114:[C]1[C][C][C]([C])[C]([C][C][O])[C]1[C] 294.21949482 CNP0213443 C18H30O3 87.0428:[C4H8O2-H]+;107.0486:[C7H7O]+;151.1114:[C10H17O-2H]+ UHFFFAOYSA BQUAFPABUCARCY 24.739089015015445 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0213443 0.0028895620562842898
0.2826167460107197 InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3 1060.0;1256.0;1056.0 2 87.0428:[C]([C])([C])O[C]=O;107.0486:[C]([C])[C][C]C(=[C])[C]=O;151.1114:[C]([C])[C][C][C][C][C]C(=[C])[C]=O 294.21949482 CNP0139288 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA CWCAGZXBGYHWNE 24.50469977201813 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0139288 0.0031491166023780693
0.2437179140534376 InChI=1S/C18H30O3/c1-7-17(19)21-16(12-14(3)4)13-15(5)10-9-11-18(6,20)8-2/h8,10,12,16,20H,2,7,9,11,13H2,1,3-6H3 696.0;808.0 2 87.0428:[C]([C])C(=O)O[C];151.1114:[C]([C])=C([C])[C][C]([C]=C([C])[C])[O] 294.21949482 CNP0137910 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA WYWLOZXPFDNZML 21.131919453617517 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0137910 0.002534931425384673
0.2437179140534376 InChI=1S/C18H30O3/c1-7-18(6,20)12-8-9-15(4)13-17(21-16(5)19)11-10-14(2)3/h7,9-11,14,17,20H,1,8,12-13H2,2-6H3 696.0;808.0 2 87.0428:C([C])(=O)O[C][C];151.1114:[C](=[C][C]([C])[C])[C]([C]C([C])=[C])[O] 294.21949482 CNP0346606 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA HWGBMUWLOSWPLI 21.131919453617517 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0346606 0.0025089736045216748
0.2346875365002661 InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h6,8,10,12,14,16,19H,1-5,7,9,11,13,15,17H2,(H,20,21) 808.0;1191.0 2 107.0486:[C](=[C])[C]=[C][C]=[C][C]=O;151.1114:[C]([C])[C][C]=[C][C]=[C][C]=[C][C][O] 294.21949482 CNP0251570 C18H30O3 107.0486:[C7H5O+H]+H+;151.1114:[C10H13O+H]+H+ UHFFFAOYSA ZALZJWKAEHMXRH 20.3489273135833 107.0486_116.5;151.1114_127.0 2 16 1151 1151_CNP0251570 0.002737732527990041
0.2307742985799365 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21) 808.0;896.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C]([C])=[C][C][C][C][C][C][C][C][O] 294.21949482 CNP0304800 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+ UHFFFAOYSA JQXGCBKGIBTCHY 20.00962427606791 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0304800 0.003063474461687246
0.2191841513655201 InChI=1S/C18H30O3/c1-15(2)11-7-9-18(10-20-16(3,4)21-18)12-6-8-17(5,19)14(12)13(11)15/h11-14,19H,6-10H2,1-5H3 808.0;1044.0 2 87.0428:C([C])([C])(O[C])[O];151.1114:[C]1[C][C][C]([C]2[C][C]2[C])C1([C])[O] 294.21949482 CNP0204739 C18H30O3 87.0428:[C4H8O2-H]+;151.1114:[C10H15O]+ UHFFFAOYSA XXSUKBDTENQZKX 19.00468355046776 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0204739 0.002235989865909778
0.2048364803715646 InChI=1S/C18H30O3/c1-16-7-2-3-14(20)13(16)6-8-17-9-12(4-5-15(16)17)18(21,10-17)11-19/h12-15,19-21H,2-11H2,1H3 1392.0;1044.0 2 87.0428:[C]([C])[C]([C][O])[O];151.1114:[C]1[C][C]2[C]C([C][C])([C][C]2[O])[C]1 294.21949482 CNP0092342 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H14O]+H+ UHFFFAOYSA BMOGLKGVEPTWEO 17.76064767822247 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0092342 0.0022035746154851466
0.2048364803715646 InChI=1S/C18H30O3/c1-15-5-4-8-17(21,11-15)13-9-16(6-2-3-7-16)18(13,12-19)14(20)10-15/h13-14,19-21H,2-12H2,1H3 1392.0;1044.0 2 87.0428:[C]([C])([C][C][O])[O];151.1114:[C]1[C][C]C2([C]1)[C][C][C]2[C]([C])[O] 294.21949482 CNP0416849 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H14O]+H+ UHFFFAOYSA RLXIIDVTPCQPSG 17.76064767822247 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0416849 0.0021999509840472907
0.1995079331691066 InChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3 808.0;1392.0 2 87.0428:C([C])([C])(O[C])[O];151.1114:[C]1[C]=[C][C]C([C])([C][C][C][O])[C]1 294.21949482 CNP0220717 C18H30O3 87.0428:[C4H8O2-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA LQOFNPZEGRZRPE 17.29862817208779 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0220717 0.0024048710608008906
0.1978647716846953 InChI=1S/C18H30O3/c1-11-9-14(20-12(2)19)15-17(11,5)10-13-7-8-18(15,6)21-16(13,3)4/h11,13-15H,7-10H2,1-6H3 696.0;1539.0 2 87.0428:C([C])(=O)O[C][C];151.1114:[C]1([C])[C][C]([C]C1([C])[C])O[C][C] 294.21949482 CNP0252024 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA PRCDDNKVZQBPNG 17.156155443840774 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0252024 0.0022317137165106518
0.1871347522903768 InChI=1S/C18H30O3/c1-6-20-16-13(3)15-17(4)12(2)8-7-9-14(17)10-11-18(15,19-5)21-16/h9,12-13,15-16H,6-8,10-11H2,1-5H3 1056.0;1504.0 2 87.0428:[C]([C])[C](O[C])[O];151.1114:[C]([C][C]=[C][C][C][C]O[C])[C][C] 294.21949482 CNP0338839 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H16O-H]+ UHFFFAOYSA PMHIXAUIZGLZBG 16.22579336333004 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0338839 0.0023118284057069716
0.180800275899892 InChI=1S/C18H30O3/c1-15-8-4-6-12-10-16(15,2)18(20,11-21-3)17(14(12)15)9-5-7-13(17)19/h12-14,19-20H,4-11H2,1-3H3 1392.0;1492.0 2 87.0428:[C]([C]O[C])([C])[O];151.1114:[C]1[C][C][C]([C]1[O])[C][C]([C])[C][C] 294.21949482 CNP0371682 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA SWDAGTBJDSMABM 15.676553290500523 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0371682 0.0021941699533645866
0.1767343216641549 InChI=1S/C18H30O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10-17,19-21H,2-9H2,1H3 796.0 2 151.1114:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O] 294.21949482 CNP0347650 C18H30O3 151.1114:[C10H16O-H]+ UHFFFAOYSA KRXUBJDPPIWBJD 15.324008760709203 151.1114_127.0 1 16 1151 1151_CNP0347650 0.0021554943126513206
0.155582521161116 InChI=1S/C18H30O3/c1-16-4-2-5-18(21,11-16)13-8-17(15(13)14(20)9-16)6-3-12(7-17)10-19/h12-15,19-21H,2-11H2,1H3 1044.0 2 151.1114:[C]1[C][C][C]C12[C][C][C]2[C]([C])[O] 294.21949482 CNP0089288 C18H30O3 151.1114:[C10H15O]+ UHFFFAOYSA ISRUEVDBKYNTDC 13.490010852655551 151.1114_127.0 1 16 1151 1151_CNP0089288 0.002106731244789408
0.1547490521534814 InChI=1S/C18H30O3/c1-12(2)18(20)11-10-16(5)9-7-8-13(3)17(16,6)15(18)21-14(4)19/h12,15,20H,3,7-11H2,1-2,4-6H3 1056.0 2 151.1114:[C]1[C][C][C]([C])C([C])(C1=[C])[C][O] 294.21949482 CNP0104006 C18H30O3 151.1114:[C10H15O]+ UHFFFAOYSA IOGKCWCSLWPEGF 13.417743699029094 151.1114_127.0 1 16 1151 1151_CNP0104006 0.002297942421828307
0.1315463166894433 InChI=1S/C18H30O3/c1-15-8-4-6-12-10-13(15)17(9-5-7-14(17)19)18(20,11-21-3)16(12,15)2/h12-14,19-20H,4-11H2,1-3H3 1492.0 2 151.1114:[C]1[C][C][C]([C][C]([C])[C][C])[C]1[O] 294.21949482 CNP0093163 C18H30O3 151.1114:[C10H16O-H]+ UHFFFAOYSA UUORLUZANDRGRZ 11.40591646493361 151.1114_127.0 1 16 1151 1151_CNP0093163 0.0020996984367885794
0.0 InChI=1S/C17H30N2S/c1-3-5-19(6-4-2)16(20)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H,18,20) 2 294.21296995999995 CNP0156398 C17H30N2S UHFFFAOYSA CDUSGFGZFHDOIV 0.0 0 16 1151 1151_CNP0156398 0.0017260151202145285
1.0 InChI=1S/C22H28O4/c1-13-6-5-7-18-16(13)9-8-14(2)22(18,4)12-17-19(24)10-11-20(25)21(17)26-15(3)23/h6,10-11,14,16,18H,5,7-9,12H2,1-4H3 708.0;1044.0;1091.0;1244.0;1144.0;1303.0;360.0;696.0;460.0;796.0;1060.0 2 107.0012:[C]1=[C]C([C]=[C]C1=O)=O;135.1182:[C]=1[C][C][C][C]([C][C][C][C])[C]1;149.012:[C]1=[C]C([C]=C(C1=O)O[C][C])=O;245.0757:[C][C][C][C]([C])[C]C=1C([C]=[C]C(C1OC([C])=O)=O)=O;246.0829:[C][C][C][C]([C])[C]C=1C([C]=[C]C(C1OC([C])=O)=O)=O;279.1637:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3[C][C]=[C]C([C]3)=O)C1[C];297.1735:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3C([C]=[C]C([C]3)=O)=O)C1[C];303.1841:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C([C]=O)=[C]OC([C])=O)C1[C];315.1844:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3C([C]=[C]C(C3[O])=O)=O)C1[C];327.1982:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C][C]=C(C([C]=[C])=O)OC([C])=O)C1[C];345.2109:[C]([C])[C]1[C]([C][C][C]([C])C1([C])[C]C=2C([C]=[C]C(C2OC([C])=O)=O)=O)[C][C] 356.198759376 CNP0430546 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H15]+;149.012:[C8H5O3]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JWJLIQZDNRPDFM 767.7993505526507 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0430546 1.0
0.94372784480538 InChI=1S/C22H28O4/c1-12-6-7-15-8-9-17-19(22(15,4)5)21(25)18(20(17)24)13(2)11-16(10-12)26-14(3)23/h11,15-16,18H,1,6-10H2,2-5H3 696.0;1392.0;1392.0;1392.0;1392.0;1303.0;360.0;1392.0;460.0;796.0;1060.0 2 87.0432:C([C])(=O)O[C][C];107.0012:C1([C])=[C]C([C]C1=O)=O;135.1182:[C]([C])[C]([C])C([C])([C])[C]=[C][C];245.0757:[C](=[C])[C][C]([C]=C([C])[C]1C([C]=[C]C1=O)=O)OC([C])=O;246.0829:[C](=[C])[C][C]([C]=C([C])[C]1C([C]=[C]C1=O)=O)OC([C])=O;279.1637:[C]1[C]C(=[C])[C][C][C]=C([C])[C]2[C]C=3[C][C][C]1C([C])([C])C3C2=O;297.1735:[C]1[C]C(=[C])[C][C][C]=C([C])[C]2C(C=3[C][C][C]1C([C])([C])C3C2=O)=O;303.1841:[C]([C])[C]1[C][C][C]=C(C([C]C([C])=[C][C]([C])OC([C])=O)=O)C1([C])[C];315.1844:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]2C(C=3[C][C][C]1C([C])([C])C3C2=O)=O)[O];327.1982:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]C(C2=[C][C][C][C]1C2([C])[C])=O)OC([C])=O;345.2109:[C]([C]C(=[C])[C][C]OC([C])=O)[C]1[C][C]C2=C(C([C]([C][C])C2=O)=O)C1([C])[C] 356.198759376 CNP0302913 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H3O2]+;135.1182:[C10H15]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VJHLWHCWWJFDGL 724.5936263400235 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0302913 0.0016817365286291347
0.916023004467453 InChI=1S/C22H28O4/c1-14-17(8-7-16-9-12-25-13-16)22(5)11-6-10-21(3,4)20(22)18(24)19(14)26-15(2)23/h7-9,12-13,17,20H,6,10-11H2,1-5H3 1244.0;1392.0;1392.0;1303.0;360.0;1324.0;460.0;796.0;1324.0 2 135.1182:[C]1[C][C]C([C])([C])[C]C1([C])[C];245.0757:[C](=[C]c1[c][c]o[c]1)[C]C([C])=C(C([C])=O)OC([C])=O;246.0829:[C](=[C]c1[c][c]o[c]1)[C]C([C])=C(C([C])=O)OC([C])=O;279.1637:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];297.1735:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=[C]C([C]3C([C])([C])[C][C][C]C23[C])=O;303.1841:[C](=[C][c])[C]1C([C])=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)OC([C])=O;315.1844:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=C(C([C]3C([C])([C])[C][C][C]C23[C])=O)[O];327.1982:[C](=[C]c1[c][c]o[c]1)[C](C([C])=[C]OC([C])=O)C2([C])[C][C][C]C([C])([C])[C]2;345.2109:[C](=[C][c][c]o[c])[C]1C([C])=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)OC([C])=O 356.198759376 CNP0165540 C22H28O4 135.1182:[C10H17-2H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZZMOWNDJRNFDCJ 703.3218679213983 135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0165540 0.0016337316652279576
0.8778512747311534 InChI=1S/C22H28O4/c1-16(2)6-4-8-18(15-23)9-5-7-17(3)10-11-19-14-20(24)12-13-21(19)22(25)26/h6,9-10,12-15,24H,4-5,7-8,11H2,1-3H3,(H,25,26) 1584.0;796.0;2036.0;1772.0;1672.0;896.0;796.0;1324.0;896.0;348.0;1324.0 2 107.0012:[c]([c][c][c])[c]C([O])=O;135.1182:[C]([C][C][C]=[C][C][C])=C([C])[C];149.012:[C]([C])[c]c([c][c][c][O])C([O])=O;245.0757:[C]([C][C]=[C][C]=O)C([C])=[C][C]c([c][c][O])[c]C([O])=O;246.0829:[C]([C][C]=[C][C]=O)C([C])=[C][C]c([c][c][O])[c]C([O])=O;279.1637:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c][c]1)[O])=C([C])[C];297.1735:[C]([C][C]C(=[C][C][C]C([C])=[C][C]c1[c]c([c][c][c]1)[O])[C]=O)=[C][C];303.1841:[C]([C][C]C(=[C][C][C]C([C])=[C][C][c]c([c])C([O])=O)[C]=O)=C([C])[C];315.1844:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c]c1C([O])=O)[O])=[C][C];327.1982:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c]c1C([O])=O)[O])=C([C])[C];345.2109:[C]([C][C]C(=[C][C][C]C([C])=[C][C]c([c][c][O])c([c])C([O])=O)[C]=O)=C([C])[C] 356.198759376 CNP0179404 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H16-H]+;149.012:[C8H7O3-2H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MDFMOTWFZGDCJF 674.0136386203961 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0179404 0.0016207035857554969
0.8628249928329155 InChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-12-13-9-16-17(23)11-15(22(25)26)14-10-18(24)20(12)21(13)19(14)16/h11-13,20-21,23H,2-10H2,1H3,(H,25,26) 2020.0;1392.0;448.0;1244.0;1772.0;796.0;1392.0;696.0;796.0;1144.0 2 107.0012:c([C])(c([c])C(=O)[O])[c];149.012:c1([c]c(c([C])[c][c]1)[O])C(=O)[O];245.0757:[C]12[C]c3c([c]c(c4[C]C([C]([C]1)[C]2c43)=O)C(=O)[O])[O];246.0829:[C]1([C])[C][C]2c3c([C]C([C]12)=O)c([c]c([c]3)[O])C(=O)[O];279.1637:[C]([C])[C][C][C][C][C][C][C]1[C]2[C][c]c3c([C]C([C]1[C]23)=O)[c][c];297.1735:[C]([C])[C][C][C][C][C][C]1[C]2[C]c3c([c][c]c4[C]C([C]1[C]2c43)=O)[O];303.1841:[C]([C])[C][C][C][C][C][C][C][C][C]c1c([c]c(c([C])[c]1)C(=O)[O])[O];315.1844:[C]([C])[C][C][C][C][C][C][C]1[C]2[C]c3c([c]c([c]c3[C]2[C]1)C(=O)[O])[O];327.1982:[C]([C])[C][C][C][C][C][C][C]1[C]2[C]c3c([c]c(c([C])c3[C]2[C]1)C(=O)[O])[O];345.2109:[C]([C])[C][C][C][C][C][C][C][C]1C([C]c2c([c]c(c([C])c2[C]1)[O])C(=O)[O])=O 356.198759376 CNP0133045 C22H28O4 107.0012:[C6H4O2-H]+;149.012:[C8H5O3]+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA BVFQMUASGNWWME 662.476469137708 107.0012_338.1;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0133045 0.0016059738934419145
0.8505185928516039 InChI=1S/C22H28O4/c1-16-9-7-13-18(20(23)24)15-19(22(2,3)14-8-10-16)26-21(25)17-11-5-4-6-12-17/h4-6,9,11-12,15,19H,7-8,10,13-14H2,1-3H3,(H,23,24) 1060.0;1684.0;1044.0;796.0;696.0;348.0;696.0;1639.0;1639.0;1191.0;1060.0 2 87.0432:[C]([C])[C]C(=O)[O];107.0012:[c]([c])c([c][c])C(=O)[O];135.1182:[C]([C][C][C]=[C])=C([C])[C][C][C];245.0757:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C]C(=O)[O])[C]([C])[C];246.0829:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C]C(=O)[O])[C]([C])[C];279.1637:[C]=1[C][C]C(=[C][C](C([C])([C])[C][C][C]C1[C])O[C]=O)C(=O)[O];297.1735:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]=[C][C][C][C]=C([C])[C][C][C][C]2[C];303.1841:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=C([C][C])[C][O])C([C])([C])[C][C][C];315.1844:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C][O])C([C])([C])[C][C][C]C([C])=[C];327.1982:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]=C([C][C][C]=[C][C][C][C]C2([C])[C])[C][O];345.2109:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=C([C][C])C(=O)[O])C([C])([C])[C][C][C][C][C] 356.198759376 CNP0243933 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DFMUJBWKZFLLCY 653.0276232244158 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0243933 0.0015830606676701206
0.8501982624887863 InChI=1S/C22H28O4/c1-6-7-8-9-16-15(11-10-14(2)3)12-17-19(24)21(25)22(4,5)26-20(17)18(16)13-23/h6-10,12,21,23,25H,11,13H2,1-5H3 808.0;2032.0;1772.0;1772.0;796.0;696.0;1056.0;796.0;1508.0;1144.0;696.0;1324.0 2 87.0432:C([C])([C])([C][O])[O];107.0012:c([c])([C]=O)[c][c][C][O];135.1182:[C](=[C])[c]c([C][C]=C([C])[C])[c];149.012:C1([c]c([c])OC([C])([C])[C]1[O])=O;245.0757:[C](=[C])c1[c][c]c2C([C](C([C])([C])Oc2c1[C][O])[O])=O;246.0829:[C](=[C])c1[c][c]c2C([C](C([C])([C])Oc2c1[C][O])[O])=O;279.1637:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C])O[C]([C])[C];297.1735:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])O[C]([C])[C];303.1841:[C]([C])=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])OC([C])([C])[C][O];315.1844:[C](=[C])[C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])OC([C])([C])[C][O];327.1982:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c]c([C]=O)c(c1[C][O])O[C]([C])[C];345.2109:[C]([C])=[C][C]=[C]c([c][C][C]=C([C])[C])c([C][O])c1[c]C([C](C([C])([C])O1)[O])=O 356.198759376 CNP0071513 C22H28O4 87.0432:[C4H8O2-H]+;107.0012:[C6H4O2-H]+;135.1182:[C10H12+2H]+H+;149.012:[C8H7O3-2H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H23O]+;297.1735:[C20H26O2-H]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZNFQXDMVJMBYTQ 652.7816737798821 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 12 15 1291 1291_CNP0071513 0.001658669703288439
0.8402662414606001 InChI=1S/C22H28O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)14-19(23)18-13-17(21(24)25)10-11-20(18)26-22/h7,9-11,13H,5-6,8,12,14H2,1-4H3,(H,24,25) 1156.0;1684.0;796.0;708.0;712.0;612.0;696.0;1572.0;696.0;796.0;1324.0 2 87.0432:[C]([C][C]([C])[O])=O;107.0012:[c]([c]c([c])C(=O)[O])[c];135.1182:[C]([C][C]C([C])=[C][C][C])=[C][C];149.012:[c]1[c]c([c]c([C]=O)[c]1)C(=O)[O];245.0757:[C][C][C]C1([C])[C]C(c2[c]c([c][c]c2O1)C(=O)[O])=O;246.0829:[C][C][C]C1([C])[C]C(c2[c]c([c][c]c2O1)C(=O)[O])=O;297.1735:[C]([C][C]C([C])=[C][C][C][C]1[C]C(c2[c][c][c][c]c2O1)=O)=C([C])[C];303.1841:[C]([C][C]C([C])=[C][C][C][C]([C])O[c][c][c]c([c])C(=O)[O])=C([C])[C];315.1844:[C]([C][C]C([C])=[C][C][C][C]([C])Oc1[c][c]c([c][c]1)C(=O)[O])=C([C])[C];327.1982:[C]([C][C]C([C])=[C][C][C]C([C])([C])Oc1[c][c]c([c][c]1)C(=O)[O])=C([C])[C];345.2109:[C]([C][C]C([C])=[C][C][C]C1([C])[C]C(c([c][c]C(=O)[O])c([c])O1)=O)=C([C])[C] 356.198759376 CNP0374453 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H4O3]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WGCDLRCGHUQPCD 645.1558744847656 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0374453 0.0016152346625027917
0.8340049279904018 InChI=1S/C22H28O4/c1-21(2)10-6-11-22(3)15(21)8-7-13-16-14(9-12-26-20(16)23)18(24-4)19(25-5)17(13)22/h9,12,15H,6-8,10-11H2,1-5H3 1224.0;1684.0;1244.0;1584.0;1392.0;1392.0;1168.0;1056.0;1604.0;708.0;808.0;1060.0 2 87.0432:[c]([c]O[C])O[C];107.0012:[c]1[c]c([c]c(=O)o1)[c];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:[c]1[c]c([c]c(=O)o1)[c][c]O[C];245.0757:[c]1[c]c2c([c]c(c(c2O[C])O[C])[C]([C])[C])c(=O)o1;246.0829:[c]1[c]c2c([c]c(c(c2O[C])O[C])[C]([C])[C])c(=O)o1;279.1637:[C]1[C]c2[c]c([c][c])[c]c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C];297.1735:[C]1[C]c2[c]c([c][c])c(c(c2C3([C])[C][C][C][C]([C])[C]13)O[C])O[C];303.1841:[C]1[C][C]C([C])([C]([C])C1([C])[C])c2[c]c([c]c(c2O[C])O[C])c=O;315.1844:[C]1[C]c2c([c]c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C])c=O;327.1982:[C]1[C]c2[c]c([c][c]o)c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C];345.2109:[C]1[C]c2c([c]c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C])c(=O)o[c] 356.198759376 CNP0322875 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6HO2+H]+H+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H24O-H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WKJIVSUNCMEFJU 640.3484420687407 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 12 15 1291 1291_CNP0322875 0.001570459804242411
0.8328887057553419 InChI=1S/C22H28O4/c1-13(2)14-10-15-16(11-18(14)25-5)21(3)8-7-9-22(4,20(24)26-6)19(21)12-17(15)23/h10-13H,7-9H2,1-6H3 696.0;2020.0;1920.0;1291.0;348.0;1508.0;960.0;796.0;1060.0 2 87.0432:[C]([C])C(=O)O[C];245.0757:c1([c][c]O[C])[c]C([C]=C([C]1[C])[C]([C])C(=O)O[C])=O;246.0829:c1([c][c]O[C])[c]C([C]=C([C]1[C])[C]([C])C(=O)O[C])=O;279.1637:[C]1[C][C][C]([C])C2=[C][C]c3[c]c([C]([C])[C])c([c]c3C12[C])O[C];297.1735:[C]1[C][C][C]([C])C2=[C]C(c3[c]c([C]([C])[C])c([c]c3C12[C])O[C])=O;303.1841:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c][c]2)[C][C])O[C])C(=O)O[C];315.1844:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c][c]2)[C]([C])[C])O[C])C(=O)O[C];327.1982:[C]1[C][C]C([C])(C(=[C])C1([C])c2[c]c(c([c][c]2)[C]([C])[C])O[C])C(=O)O[C];345.2109:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c]c2[C]=O)[C]([C])[C])O[C])C(=O)O[C] 356.198759376 CNP0300473 C22H28O4 87.0432:[C4H6O2]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JZGMWKHBYZTNPR 639.4914073615893 87.0432_391.9;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0300473 0.001606862810151788
0.8322705674567964 InChI=1S/C22H28O4/c1-14(2)22(25)11-10-21(4)13-17(23)15(3)12-18(19(21)22)26-20(24)16-8-6-5-7-9-16/h5-9,12,14,18-19,25H,10-11,13H2,1-4H3 1684.0;1156.0;2020.0;1772.0;348.0;1056.0;1060.0;696.0;796.0;1060.0 2 107.0012:[c]([c])c([c][c])C(=O)[O];135.1182:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];149.012:C([C])(=[C][C]OC([c][c])=O)[C]=O;246.0829:[C]1[C]C2([C])[C]C(C([C])=[C][C]([C]2[C]1[O])OC([c])=O)=O;279.1637:[C]1[C]C2([C])[C]C(C([C])=[C][C]([C]2C1([C]([C])[C])[O])O[C]=O)=O;297.1735:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2[C]([C])[C][C][C]2[C]([C])[C];303.1841:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C]2C([C])([C][C]C2([C]([C])[C])[O])[C];315.1844:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2[C]([C])[C][C]C2([C]([C])[C])[O];327.1982:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2C([C])([C][C]C2([C]([C])[C])[O])[C];345.2109:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2C([C])([C][C]C2([C]([C])[C])[O])[C]C([C][C])=O 356.198759376 CNP0129166 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;246.0829:[C14H16O4-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA UFBJXPDPAABMNR 639.0168011774143 107.0012_338.1;135.1182_345.8;149.012_407.3;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0129166 0.0015680197384968745
0.822781666334138 InChI=1S/C22H28O4/c1-13-6-5-11-22(3,4)17(13)10-8-15-7-9-16-18(26-15)12-14(2)19(20(16)23)21(24)25/h7,9,12,15,17,23H,1,5-6,8,10-11H2,2-4H3,(H,24,25) 1672.0;796.0;808.0;796.0;696.0;1772.0;696.0;1616.0;1256.0;1168.0;1060.0 2 107.0012:[C]1=[C][C]O[c]c1[c][O];135.1182:[C]1[C][C][C]([C])[C]([C][C])C1=[C];149.012:c1([C])[c][c][c]c(c1C(=O)[O])[O];245.0757:[C]1=[C][C]([C][C][C])Oc2[c]c([C])c(c(c12)[O])C(=O)[O];246.0829:[C]1=[C][C]([C][C][C])Oc2[c]c([C])c(c(c12)[O])C(=O)[O];279.1637:[C]1[C][C]C([C])([C])[C]([C][C][C]2[C]=[C][c]c([c]c([C])[c])O2)C1=[C];297.1735:[C]1[C][C][C]([C])[C]([C][C][C]2[C]=[C]c3c([c]c([C])[c]c3[O])O2)C1=[C];303.1841:[C](=[C][C][C][C][C]C([C])([C])[C][C])c1[c][c]c([C])c(c1[O])C(=O)[O];315.1844:[C][C][C]C([C])([C])[C][C][C][C]1[C]=[C]c2c([c]c([C])c([c]2)C(=O)[O])O1;327.1982:[C]1[C][C]C([C])([C])[C]([C][C][C][C]=[C]c2[c][c][c]c(c2[O])C(=O)[O])C1=[C];345.2109:[C]1[C][C]C([C])([C])[C]([C][C][C]Oc2[c]c([C])c(c(c2[C])[O])C(=O)[O])C1=[C] 356.198759376 CNP0280322 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA STQDERKIAALZBL 631.7312290579789 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0280322 0.0015953933204440995
0.819115326341189 InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h7-8,10,13,15H,6,9,11-12H2,1-5H3 1268.0;796.0;972.0;1044.0;1044.0;1592.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;246.0829:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;279.1637:[C]([C]C([C])([C])[C][C])[C]([C])OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]=[C])=O)=[C]O2)[C]([C])C1[C];303.1841:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)[C]([C])[C]1;315.1844:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)[C]([C])C1[C];327.1982:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C(C(=[C])O[C])=O)=[C]O2)[C]([C])C1[C];345.2109:[C]([C])C([C])([C][C]C1([C])[C]=[C]C=2C(C(=[C]C(C2O1)=O)O[C])=O)[C]([C])[C][C] 356.198759376 CNP0234259 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C16H20O4+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA SZJSGGQQLVNUTO 628.9162155924874 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0234259 0.001543938630809291
0.8182416181707433 InChI=1S/C22H28O4/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)22(13)11-14-10-16(24)18(25)15(12-23)19(14)26-22/h10-13,17,24H,5-9H2,1-4H3 1320.0;1244.0;708.0;1392.0;1392.0;1244.0;1404.0;696.0;348.0;1060.0 2 107.0012:[C]1[C]=C(C([C]=[C]1)=O)[O];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:C1([C]=C(C(C([C]=O)=[C]1)=O)[O])=[C];245.0757:[C]([C])([C])C1([C]=[C]C(=C([C]=O)C(C(=[C])[O])=O)O1)[C][C];246.0829:[C]([C])([C])C1([C]=[C]C(=C([C]=O)C(C(=[C])[O])=O)O1)[C][C];297.1735:[C]1[C][C]([C])C2([C]=C([C]=[C][O])C(=[C])O2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C][C]C([C])([C]([C])C1([C])[C])C([C]=[C][C]=C([C]=O)[O])([C]([C])[C])[O];315.1844:[C]1[C][C]([C])C2([C]=[C]C(=C([C]=O)[C]=O)O2)C3([C])[C][C][C]C([C])([C])[C]13;327.1982:[C]1[C][C]([C])C2([C]=C3[C]=C(C([C]=C3O2)=O)[O])C4([C])[C][C][C]C([C])([C])[C]14;345.2109:[C]1[C][C]([C])C2([C]=[C]C(=C([C]=O)C([C][O])=O)O2)C3([C])[C][C][C]C([C])([C])[C]13 356.198759376 CNP0233262 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H27O2-2H]+;303.1841:[C19H27O3]+;315.1844:[C20H26O3]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XVRIRQMQGOSIKV 628.2453830266467 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0233262 0.0015382521973324424
0.8158367691407696 InChI=1S/C22H28O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h4,6,13,18-20H,3,5,7-12H2,1-2H3 696.0;1416.0;1280.0;360.0;1784.0;460.0;708.0;1324.0 2 87.0432:[C]1[C]O[C]([C])O1;135.1182:[C]1[C][C][C][C]2[C][C][C]C12[C];279.1637:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C][C])[C]13;297.1735:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C]C45O[C][C]O5)[C]13;303.1841:[C]1[C]c([c][c][O])c([c])[C]2[C][C]C3([C])[C]([C][C]C34O[C][C]O4)[C]12;315.1844:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C]C45O[C][C]O5)[C]13)[O];327.1982:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13)OC([C])=O;345.2109:[C]1[C]c([c][c]OC([C])=O)c([c])[C]2[C][C]C3([C])[C]([C][C]C34O[C][C]O4)[C]12 356.19875937599994 CNP0215304 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA OJRADRUMJUVRPG 626.3989415032557 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0215304 0.0015642894952115443
0.8157704807266744 InChI=1S/C22H28O4/c1-14(2)7-5-8-15(3)9-6-10-20-16(4)11-17-12-18(22(24)25)13-19(23)21(17)26-20/h7,9,12-13,20,23H,4-6,8,10-11H2,1-3H3,(H,24,25) 1056.0;796.0;808.0;712.0;612.0;1772.0;796.0;1639.0;1224.0;1168.0;1324.0 2 107.0012:[c]1[c][c][c]c(c1[O])[O];135.1182:[C]([C][C]C([C])=[C][C][C])=[C][C];149.012:c1([C])[c]c([c]c([c]1)[O])C(=O)[O];245.0757:[C][C][C][C]1C(=[C])[C]c2[c]c([c]c(c2O1)[O])C(=O)[O];246.0829:[C][C][C][C]1C(=[C])[C]c2[c]c([c]c(c2O1)[O])C(=O)[O];279.1637:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c([c][c][c])[c]O1)=C([C])[C];297.1735:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c2[c][c][c]c(c2O1)[O])=[C][C];303.1841:[C]([C][C]C([C])=[C][C][C][C]Oc1[c][c]c([c]c1[O])[C][O])=C([C])[C];315.1844:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c([c][c]C(=O)[O])[c]O1)=C([C])[C];327.1982:[C]([C][C]C([C])=[C][C][C][C]C(=[C])[C]c1[c]c([c]c([c]1)[O])C(=O)[O])=[C][C];345.2109:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C][c]c(c([c][c]C(=O)[O])[O])O1)=C([C])[C] 356.198759376 CNP0173993 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XBOKPWYVDNVFMX 626.3480453019642 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0173993 0.0015950695290411997
0.8151351898813337 InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3 1639.0;1303.0;360.0;1392.0;460.0;796.0;1060.0 2 135.1182:[C]1=[C]C2([C])[C]C1([C])[C][C][C]2;279.1637:[C]1[C][C]2C([C])([C])C([C]=[C]C2([C])[C]3[C][C]C4([C])[C]=[C]C13[C]4)=O;297.1735:[C]1[C][C]2C([C])([C])C([C]=[C]C2([C])[C]3[C]C(C4([C])[C]=[C]C13[C]4)=O)=O;303.1841:[C]1[C][C]([C]([C])[C])C([C])([C]=[C]OC([C])=O)[C]2[C]C([C]([C])[C][C]12)=O;315.1844:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]3[C]C(C4([C])[C]=[C]C13[C]4)=O)[O])=O;327.1982:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]([C])C13[C]=[C][C]([C])[C]3)OC([C])=O)=O;345.2109:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]3[C]C([C]([C])[C]C13[C])=O)OC([C])=O)=O 356.198759376 CNP0318017 C22H28O4 135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA RTPXQSGEIGDEKG 625.8602694034996 135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0318017 0.0015445599446982196
0.8050254499849403 InChI=1S/C22H28O4/c1-13-7-6-8-21(4)18(10-16-14(2)12-24-17(16)9-13)22(5)20(26-22)11-19(21)25-15(3)23/h6-7,9,12,18-20H,8,10-11H2,1-5H3 696.0;1392.0;1280.0;360.0;1520.0;460.0;1168.0;1060.0 2 87.0432:C([C])(=O)O[C][C];135.1182:[C](=[C][C][C]([C])[C][C])C([C])=[C];279.1637:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])[C]([C])[C][C][C]2;297.1735:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])C4([C])[C]([C][C]2)O4;303.1841:C([C])([C])=[C]c1c([C][C]2C([C])([C])[C]([C][C]3C2([C])O3)[O])c([C])[c]o1;315.1844:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])C4([C])[C]([C][C]2[O])O4;327.1982:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=[C]1)[C]([C])[C][C][C]2OC([C])=O;345.2109:C([C])([C])=[C]c1c([C][C]2C([C])([C])[C]([C][C]3C2([C])O3)OC([C])=O)c([C])[c]o1 356.198759376 CNP0421975 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA KAZVTCAXTYKXHH 618.0980176767926 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0421975 0.0015271698921502227
0.7907893071019518 InChI=1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3 696.0;1056.0;1303.0;360.0;1784.0;460.0;1191.0;1324.0 2 87.0432:C([C])(=O)O[C][C];135.1182:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;279.1637:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)O[C][C];297.1735:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13;303.1841:[C]1[C]c([c][c][O])c([c])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12;315.1844:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)[O];327.1982:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)O[C];345.2109:[C]1[C]c([c][c]OC([C])=O)c([c])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12 356.198759376 CNP0370935 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H15]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VQHQLBARMFAKSV 607.1675164168593 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0370935 0.0015390031321815528
0.7891968083363831 InChI=1S/C22H28O4/c1-13-15-6-10-22(24)20(3,4)9-7-19(26-14(2)23)21(22,5)17(15)12-18-16(13)8-11-25-18/h8,11-12,19,24H,6-7,9-10H2,1-5H3 696.0;820.0;360.0;1784.0;460.0;1191.0;1324.0 2 87.0432:C([C])(=O)O[C][C];279.1637:[C]1[C][C]C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C][C]2C1([C])[C];297.1735:[C]1[C][C]C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C]C2(C1([C])[C])[O];303.1841:[C]1[C][C](C2([C])c3[c]c([c]c([C])c3[C][C]C2(C1([C])[C])[O])o[c])[O];315.1844:[C]1[C][C](C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C]C2(C1([C])[C])[O])[O];327.1982:[C]1[C][C](C2([C])c3[c]c4c([c][c]o4)[c]c3[C][C]C2(C1([C])[C])[O])O[C][C];345.2109:[C]1[C][C](C2([C])c3[c]c([c]c([C])c3[C][C]C2(C1([C])[C])[O])o[c])OC([C])=O 356.198759376 CNP0329632 C22H28O4 87.0432:[C4H6O2]+H+;279.1637:[C20H24O-H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA HXWQDWYRBCPQLK 605.9447968988997 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0329632 0.0015262576093950555
0.7889911741932533 InChI=1S/C22H28O4/c1-14-6-7-17-18(5-4-9-21(17,2)20(24)25-3)22(14)12-16(11-19(22)23)15-8-10-26-13-15/h8,10,13-14,16H,4-7,9,11-12H2,1-3H3 696.0;2120.0;1392.0;1291.0;348.0;1324.0;696.0;796.0;1324.0 2 87.0432:[C]([C])C(=O)O[C];107.0012:[c]([c]o[c])[C][C][C]=O;135.1182:[C]([C][C])C1=[C][C][C][C]([C])[C]1;279.1637:[C]1[C][C][C]([C])C=2[C][C][C]([C])C3([C][C]([C][C]3)c4[c][c]o[c]4)C12;297.1735:[C]1[C][C][C]([C])C=2[C][C][C]([C])C3([C][C]([C]C3=O)c4[c][c]o[c]4)C12;303.1841:[C]1[C][C]C([C])(C=2[C][C][C]([C])C3([C][C]([C]C3=O)[c])C12)C(=O)O[C];315.1844:[C]1[C][C]C([C])(C=2[C][C][C]([C])[C]([C][C]c3[c][c]o[c]3)C12)C(=O)O[C];327.1982:[C]1[C][C]C([C])(C=2[C][C][C]([C])[C]([C][C]([C])c3[c][c]o[c]3)C12)C(=O)O[C];345.2109:[C]1[C][C]C([C])(C=2[C][C][C]([C])C3([C][C]([C]C3=O)[c][c]o[c])C12)C(=O)O[C] 356.198759376 CNP0254198 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA KELOXJWCNVNKDH 605.7869111373532 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0254198 0.0015050677418542808
0.78837053138546 InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3 1392.0;1291.0;348.0;1060.0;696.0;796.0;1060.0 2 135.1182:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;279.1637:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C]1[C]4[C][C]C(=[C])C4([C])[C]C3=O;297.1735:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]1[C]4[C][C]C(=[C])C4([C])[C]C3=O)=O;303.1841:[C]1[C][C]C([C])([C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;315.1844:[C]1[C]C(=[C])C([C])([C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;327.1982:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;345.2109:[C]1[C][C]C([C])([C][C][C]=O)[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O 356.19875937599994 CNP0057947 C22H28O4 135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MVLYYRYIEZOWIZ 605.3103819926043 135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0057947 0.0015038604717509698
0.7685462414527854 InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3 1703.0;1244.0;1144.0;1392.0;1392.0;1324.0;1772.0;896.0;348.0;1324.0 2 107.0012:[c]1[c]c(c([c][c]1)[O])[O];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:c12[c]c(c([c]c1o[c][c]2)[O])[O];245.0757:[C][C][C][C]([C])c1c2[c]c(c(c([C]=O)c2o[c]1)[O])[O];246.0829:[C][C][C][C]([C])c1c2[c]c(c(c([C]=O)c2o[c]1)[O])[O];297.1735:[C]1[C][C]([C])c2c(c([c])c([c][C]=O)o2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C][C]c2c(c([c]c([c][O])[O])[c]o2)C3([C])[C][C][C]C([C])([C])[C]13;315.1844:[C]1[C][C]c2c(c3[c]c(c([c]c3o2)[O])[O])C4([C])[C][C][C]C([C])([C])[C]14;327.1982:[C]1[C][C]([C])c2c(c3[c]c(c([c]c3o2)[O])[O])C4([C])[C][C][C]C([C])([C])[C]14;345.2109:[C]1[C][C]([C])c2c([c]c(c([C]=O)c([c][O])[O])o2)C3([C])[C][C][C]C([C])([C])[C]13 356.198759376 CNP0241643 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H17-2H]+;149.012:[C8H3O3+H]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H26O2-H]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA NVDJGYXDFMEUPO 590.0893050571293 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0241643 0.0015036617160780054
0.7638901459300895 InChI=1S/C22H28O4/c1-12-9-13(2)18(14(3)10-15(4)23)22(7,11-12)20-16(5)19(24)17(6)21(25-8)26-20/h9-11,18H,1-8H3 708.0;1532.0;1144.0;1915.0;972.0;1060.0;448.0;796.0;1060.0 2 87.0432:[c]([C])c(O[C])o;107.0012:[c]([C])c(c([C])[c]o)=O;135.1182:C([C])([C]=C([C])[C]C([C])=[C])=[C];279.1637:C=1([C])[C]=C([C])[C](C([C])=[C][C][C])C([C])([C]1)[c]c([C])c([c][C])=O;297.1735:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)[c]c([C])c([c][C])=O;303.1841:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)c([c][C])o[c]O[C];315.1844:C=1([C])[C]=C([C])[C](C([C])=[C])C([C])([C]1)c2c([C])c(c([C])c(O[C])o2)=O;327.1982:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)c([c][C])oc([c][C])O[C];345.2109:[C]([C])=[C]C([C])([C]([C][C])C([C])=[C]C([C])=O)c1c([C])c(c([C])c(O[C])o1)=O 356.19875937599994 CNP0353320 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H13+H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WEKWGDBSVFUFDI 586.5143579386923 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0353320 0.0014963776617399288
0.7574457339947505 InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h8,10,13-14H,2,6-7,9,11-12H2,1,3-5H3 1268.0;796.0;972.0;1044.0;1044.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C]C([C])([C][C])C(=[C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;246.0829:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;297.1735:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]=[C])=O)=[C]O2)C(=[C])[C]1[C];303.1841:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)C(=[C])[C]1;315.1844:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)C(=[C])[C]1[C];327.1982:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C(C(=[C])O[C])=O)=[C]O2)C(=[C])[C]1[C];345.2109:[C]1[C][C]C([C])([C][C]C([C])([C])OC2=[C]C(C(=[C]C2=O)O[C])=O)C(=[C])[C]1[C] 356.198759376 CNP0419863 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VGWPPUHIRZBYJE 581.5663426400453 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0419863 0.0014835428849682185
0.7538959563229048 InChI=1S/C22H28O4/c1-7-24-21-16(12(2)3)9-8-15-11-18(26-22(15)23)19(13(4)5)17-10-14(6)20(21)25-17/h10-11,16,18-19,21H,2,4,7-9H2,1,3,5-6H3 2315.0;1244.0;1056.0;1056.0;2163.0;1056.0;1604.0;1156.0;808.0;1060.0 2 87.0432:[C]([C])O[C][c]o;107.0012:C1([C])=[C][C]([C])OC1=O;245.0757:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=[C]C(=O)O2;246.0829:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=[C]C(=O)O2;279.1637:[C]([C])O[C]([C]([C][C]C(=[C])C(=O)[O])C(=[C])[C])c(c([C])[c])o;297.1735:[C]1[C][C]=[C][C][C](C(=[C])[C])c2[c]c([C])c([C]([C]1C(=[C])[C])O[C])o2;303.1841:[C]([C])O[C]([C]C(=[C])[C])c1c([C])[c]c([C](C(=[C])[C])[C]([C]=[C])[O])o1;315.1844:[C]1[C][C]=[C][C]([C](C(=[C])[C])c2[c]c([C])c([C]([C]1C(=[C])[C])O[C])o2)[O];327.1982:[C]([C])O[C]1[C]([C][C][C]=[C][C]([C](C(=[C])[C])c2[c]c([C])c1o2)[O])C(=[C])[C];345.2109:[C]([C])O[C]1[C]([C][C][C]C(=O)O[C][C](C(=[C])[C])c2[c]c([C])c1o2)C(=[C])[C] 356.198759376 CNP0154690 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C16H21O4+H]+H+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA UJFMLTLCPYIUEE 578.8408256489959 87.0432_391.9;107.0012_338.1;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0154690 0.0014846287099494202
0.744713653257528 InChI=1S/C22H28O4/c1-20(2)15-6-7-16-14(11-13(15)5-8-19(25)26-20)9-10-21(3)17(23)12-18(24)22(16,21)4/h5,8,11,15,18,24H,6-7,9-10,12H2,1-4H3 696.0;1504.0;1392.0;1532.0;1056.0;708.0;696.0;696.0;1060.0 2 87.0432:[C]([C])([C])O[C]=O;107.0012:[C](=[C]C(=[C])[C])C(=O)[O];135.1182:[C]([C])C1=[C][C][C][C]([C])[C]1[C];279.1637:[C]1[C][C](C([C])=[C]C=2[C][C]C3([C])C([C][C]C3([C])C12)=O)[C]([C])[C];297.1735:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C][C]([C])C([C])(C13)[C];303.1841:[C]1[C][C]([C]=[C]C=2[C][C]C3([C])C([C][C](C3([C])C12)[O])=O)C([C])([C])[O];315.1844:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C][C]([C])C([C])(C13)[C][O];327.1982:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C([C])(C([C])=O)[C]([C])C13;345.2109:[C]1[C][C]([C]=[C]C=2[C][C]C3([C])C([C][C](C3([C])C12)[O])=O)C([C])([C])OC([C])=O 356.19875937599994 CNP0071562 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VAVPMWAWMDNSAO 571.7906593188219 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0071562 0.0014991667517306776
0.7394163177160715 InChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3 1268.0;1404.0;808.0;1392.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C([C])(=[C])C([C])([C][C])OC1=[C]C(C(=[C]C1=O)O[C])=O;246.0829:C([C])(=[C])C([C])([C][C])OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]1[C]=C([C])C2([C]C(C([C]=[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C]=[C]C2([C]C(C([C]O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;315.1844:[C]1[C]=C([C])C2([C]C(C([C]O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;327.1982:[C]1[C]=C([C])C2([C]C(C(C(=[C])O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;345.2109:[C]1[C][C]C([C])([C]([C])C1([C])[C])C2([C]C=3C(C(=[C]C(C3O2)=O)O[C])=O)[C][C] 356.198759376 CNP0240022 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA QPRNTNCJNLAVDW 567.7233685304321 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0240022 0.0014730006797627824
0.7390954105178646 InChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3 1268.0;796.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]C([C])([C][C])C1=[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C][C]([C])C([C])([C][C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C][C]([C])C([C])([C][C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]=[C])=O)=[C]OC23[C])C1=[C];303.1841:[C]1[C][C][C]2C([C])([C][C][C]3[C]C(C([C]O[C])=O)=[C]OC23[C])C1=[C];315.1844:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]O[C])=O)=[C]OC23[C])C1=[C];327.1982:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C(C(=[C])O[C])=O)=[C]OC23[C])C1=[C];345.2109:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]O[C])=O)=C([C]=O)OC23[C])C1=[C] 356.198759376 CNP0123554 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FDSDIYQHKYXSBM 567.4769761920612 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0123554 0.0014676679897679598
0.7390954105178646 InChI=1S/C22H28O4/c1-13-7-6-8-17-20(13,2)9-10-22(4)21(17,3)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h11,17H,1,6-10,12H2,2-5H3 1268.0;796.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]C([C])([C][C])C1=[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C]C([C])([C][C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C]C([C])([C][C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]=[C])=O)=[C]O3)C1=[C];303.1841:[C]1[C][C][C]2[C]([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=[C]O3)C1=[C];315.1844:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=[C]O3)C1=[C];327.1982:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C(C(=[C])O[C])=O)=[C]O3)C1=[C];345.2109:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=C([C]=O)O3)C1=[C] 356.198759376 CNP0316052 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ONFNUJPYNGMFOX 567.4769761920612 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0316052 0.0014698961415221846
0.7380931441910735 InChI=1S/C22H28O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h11-12,16H,6-10H2,1-5H3 1268.0;1244.0;972.0;1392.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C]=C([C]([C])[C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C]=C([C]([C])[C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]=[C])=O)=[C]O3)C1([C])[C];303.1841:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]O[C])=O)=[C]O3)[C]1[C];315.1844:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]O[C])=O)=[C]O3)C1([C])[C];327.1982:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C(C(=[C])O[C])=O)=[C]O3)C1([C])[C];345.2109:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)OC3=[C]C(C(=[C]C3=O)O[C])=O)C1([C])[C] 356.198759376 CNP0206855 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H17-2H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LMDTYKJLQXMNMD 566.7074367572702 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0206855 0.0014638256098261787
0.7375075717818765 InChI=1S/C22H28O4/c1-13-7-6-9-22-20(13,3)10-8-14(2)21(22,4)12-15-18(24)17(25-5)11-16(23)19(15)26-22/h11,14H,1,6-10,12H2,2-5H3 1268.0;1404.0;808.0;1492.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])[C]C([C])([C][C])C(=[C])[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C][C][C]OC1=C([C])C(C(=[C]C1=O)O[C])=O)[C]=[C];246.0829:[C]([C][C][C]OC1=C([C])C(C(=[C]C1=O)O[C])=O)[C]=[C];297.1735:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]=[C])=O)=[C]O2)C1=[C];303.1841:[C]1[C][C]C23C([C])([C][C][C]C3([C])[C]C(C([C]O[C])=O)=[C]O2)C1=[C];315.1844:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=[C]O2)C1=[C];327.1982:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C(C(=[C])O[C])=O)=[C]O2)C1=[C];345.2109:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=C([C]=O)O2)C1=[C] 356.198759376 CNP0285109 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VHEIQBFDIYFDPD 566.2578346417872 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0285109 0.001468210062918395
0.7375075717818765 InChI=1S/C22H28O4/c1-12-6-7-16-20-21(12,3)9-8-13(2)22(20,4)11-14-18(24)17(25-5)10-15(23)19(14)26-16/h10,13,16,20H,1,6-9,11H2,2-5H3 1268.0;1404.0;808.0;1492.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])C([C])(C(=[C])[C])[C][C][C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C]C(=[C])[C][C])[C]OC1=[C]C(C(=[C]C1=O)O[C])=O;246.0829:[C]([C]C(=[C])[C][C])[C]OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]=[C])=O)=[C]O[C]1[C]23;303.1841:[C]1[C]C(=[C])C2([C])[C][C][C]C3([C])[C]C(C([C]O[C])=O)=[C]O[C]1[C]23;315.1844:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=[C]O[C]1[C]23;327.1982:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C(C(=[C])O[C])=O)=[C]O[C]1[C]23;345.2109:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=C([C]=O)O[C]1[C]23 356.198759376 CNP0291796 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LJEVOAZTVFPDCO 566.2578346417872 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0291796 0.0014685234474216228
0.7342642083022026 InChI=1S/C22H28O4/c1-13-6-9-21-12-19(21,2)7-5-8-22(21)20(13,3)11-14-17(24)16(25-4)10-15(23)18(14)26-22/h10,13H,5-9,11-12H2,1-4H3 1268.0;1404.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])[C]C1([C][C])[C]C1([C])[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C])C1([C])[C]C=2C(C(=[C]C(C2O[C]1[C])=O)O[C])=O;246.0829:[C]([C])C1([C])[C]C=2C(C(=[C]C(C2O[C]1[C])=O)O[C])=O;297.1735:[C]1[C][C]C23C([C])([C]C(C([C]=[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];303.1841:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=[C]O2)[C][C][C]C43[C]C14[C];315.1844:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];327.1982:[C]1[C][C]C23C([C])([C]C(C(C(=[C])O[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];345.2109:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=C([C]=O)O2)[C]([C])[C][C]C43[C]C14[C] 356.198759376 CNP0214646 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FXQUTAHTMURVON 563.7675822684874 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0214646 0.0014624509256069282
0.7337173263704072 InChI=1S/C22H28O4/c1-20(2)10-6-11-21(3)15(20)9-12-22(4)18(21)17(23)16-13(19(24)25)7-5-8-14(16)26-22/h5,7-8,15,18H,6,9-12H2,1-4H3,(H,24,25) 1932.0;1244.0;708.0;1504.0;1404.0;696.0;1920.0;1144.0;796.0;1324.0 2 107.0012:c([c])([c][c][c])C(=O)[O];135.1182:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.012:[c]1[c][c][c]c(c1C(=O)[O])[C]=O;245.0757:[c]1[c][c]c(c(c1C(=O)[O])C([C][C]([C])[C][C][C])=O)[O];246.0829:[c]1[c][c]c(c(c1C(=O)[O])C([C][C]([C])[C][C][C])=O)[O];297.1735:[c]1[c][c]c2c([c]1)C([C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C3([C])O2)=O;303.1841:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)O[c][c]c([c])C(=O)[O])C1([C])[C];315.1844:[c]1[c][c]c([c]c1C(=O)[O])OC2([C])[C][C][C]3[C]([C])[C][C][C]C3([C])[C]2;327.1982:[c]1[c][c]c([c]c1C(=O)[O])OC2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]2;345.2109:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2C(c(c([c])C(=O)[O])c([c])O3)=O)C1([C])[C] 356.19875937599994 CNP0225370 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA BRJRCUMHFKMNEZ 563.347686676426 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0225370 0.001494456059960683
0.7150030572948507 InChI=1S/C22H28O4/c1-14(2)7-6-8-16(5)11-20(23)19-13-18(22(25)26)12-17(21(19)24)10-9-15(3)4/h7,9,11-13,24H,6,8,10H2,1-5H3,(H,25,26) 1772.0;1091.0;796.0;712.0;612.0;1772.0;796.0;1772.0;1191.0;1324.0 2 107.0012:[c]([C])[c]c([c])C(=O)[O];135.1182:[C]([C][C]C([C])=[C][C])=C([C])[C];149.012:c1([C])[c]c([c][c]c1[O])C(=O)[O];245.0757:[C]([C]=C([C])[C])c1[c]c([c]c(C([C])=O)c1[O])C(=O)[O];246.0829:[C]([C]=C([C])[C])c1[c]c([c]c(C([C])=O)c1[O])C(=O)[O];279.1637:[C]([C][C]C([C])=[C]C([c][c][c][c][c][C][C]=C([C])[C])=O)=C([C])[C];297.1735:[C]([C][C]C([C])=[C]C(c1[c][c][c]c([C][C]=C([C])[C])c1[O])=O)=[C][C];315.1844:[C]([C][C]C([C])=[C]C([c][c]c([c][c][C][C]=C([C])[C])C(=O)[O])=O)=[C][C];327.1982:[C]([C][C]C([C])=[C][C]c1[c]c([c]c([C][C]=C([C])[C])c1[O])C(=O)[O])=[C][C];345.2109:[C]([C][C]C([C])=[C]C(c([c][c]C(=O)[O])c([c][C][C]=C([C])[C])[O])=O)=C([C])[C] 356.198759376 CNP0283052 C22H28O4 107.0012:[C6H5O2-2H]+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JKNIFCKIXRXOLE 548.9788830341461 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0283052 0.0014831779955958237
0.7063697080824778 InChI=1S/C22H28O4/c1-2-6-19(23)16-20(24)11-9-18-10-12-21(25)22(15-18)26-14-13-17-7-4-3-5-8-17/h3-5,7-8,10,12,15,19,23,25H,2,6,9,11,13-14,16H2,1H3 696.0;808.0;1772.0;348.0;1584.0;1324.0;1224.0;1191.0;1324.0 2 87.0432:[C]([C])([C][C]=O)[O];107.0012:[c]1[c][c][c]c(c1[O])[O];246.0829:[C]([C]c1[c][c]c(c([c]1)O[C][C][c])[O])C([C][C][O])=O;279.1637:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C][C])[O])=O)[O];297.1735:[C]([C])[C][C][C]C([C][C]c([c])[c][c]O[C][C]c1[c][c][c][c][c]1)=O;303.1841:[C]([C])[C][C]([C]C([C][C][c][c][c]O[C][C]c1[c][c][c][c][c]1)=O)[O];315.1844:[C]([C])[C][C]([C]C([C][C]c([c])[c][c]O[C][C]c1[c][c][c][c][c]1)=O)[O];327.1982:[c]1[c][c][c]c([c]1)[C][C]Oc2[c]c([C][C][C][C][C]([C][C])[O])[c][c]c2[O];345.2109:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C][C]c([c][c])[c][c])[O])=O)[O] 356.19875937599994 CNP0100643 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H4O2-H]+;246.0829:[C14H16O4-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA HBJGDYFQGFKWLU 542.3502031157919 87.0432_391.9;107.0012_338.1;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0100643 0.0014776548248858134
0.7036565573861275 InChI=1S/C22H28O4/c1-3-26-20(13-10-18-11-14-21(24)22(15-18)25-2)16-19(23)12-9-17-7-5-4-6-8-17/h4-8,11,14-15,20,24H,3,9-10,12-13,16H2,1-2H3 1324.0;808.0;348.0;920.0;1324.0;1224.0;920.0;1324.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c][c][c]c(c1[O])[O];279.1637:[C]([C])O[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]C([C][C])=O;297.1735:[c]1[c][c][c]c([c]1)[C][C]C([C][C][C][C]c2[c][c][c]c([c]2)O[C])=O;303.1841:[C]([C])O[C]([C][C][c][c][c]O[C])[C]C([C][C]c1[c][c][c][c][c]1)=O;315.1844:[C]([C])O[C]([C][C]c([c])[c][c]O[C])[C]C([C][C]c1[c][c][c][c][c]1)=O;327.1982:[C]([C])O[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C([C][C]c2[c][c][c][c][c]2)=O;345.2109:[C]([C])O[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]C([C][C]c([c][c])[c][c])=O 356.19875937599994 CNP0144275 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;279.1637:[C16H23O4]+;297.1735:[C20H22O2+2H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA NIRRYLSZORCZBF 540.2670477731828 87.0432_391.9;107.0012_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0144275 0.0014452016066065628
0.7009148739189016 InChI=1S/C22H28O4/c1-13(2)22(25)12-19-18(15(22)4)10-5-14(3)11-20(19)26-21(24)16-6-8-17(23)9-7-16/h5-9,13,19-20,23,25H,10-12H2,1-4H3 1684.0;1056.0;796.0;1044.0;1044.0;1584.0;1324.0;1224.0;1191.0;1060.0 2 107.0012:[c]([c][c][C]=O)c([c])[O];135.1182:[C]([C])([C])[C]1[C][C]C([C])=C1[C];149.012:[c]1[c]c([c][c]c1[O])C(=O)O[C];245.0757:[c]1[c]c([c][c]c1[O])C(=O)O[C][C]2[C][C](C([C])=[C]2)[O];246.0829:[c]1[c]c([c][c]c1[O])C(=O)O[C][C]2[C][C](C([C])=[C]2)[O];297.1735:[c][c]c([c])C(=O)O[C]1[C]C([C])=[C][C]C2=C([C])[C]([C][C]21)[C]([C])[C];303.1841:[C]1[C]=C([C])[C][C]([C]2[C]C([C]([C])[C])(C([C])=C12)[O])OC(c([c])[c])=O;315.1844:[c][c]c([c])C(=O)O[C]1[C]C([C])=[C][C]C2=C([C])C([C][C]21)([C]([C])[C])[O];327.1982:[c]1[c]c([c][c]c1[O])[C]O[C]2[C]C([C])=[C][C]C3=C([C])C([C][C]32)([C][C])[O];345.2109:[c]1[c]c([c][c]c1[O])C(=O)O[C]([C][C][C])[C]2[C]C([C]([C])[C])(C([C])=C2[C])[O] 356.19875937599994 CNP0194847 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FSOJCBVIWZXKTJ 538.1619849876257 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0194847 0.0014412770809189858
0.6808983473102095 InChI=1S/C22H28O4/c1-9-15(23)12(3)16-11(2)10-21(6)18(16)22(21,7)19-13(4)17(24)14(5)20(25-8)26-19/h10,16,18H,3,9H2,1-2,4-8H3 708.0;1532.0;1520.0;1915.0;972.0;1060.0;1072.0;796.0;1060.0 2 87.0432:[c]([C])c(O[C])o;107.0012:[c]([C])c(c([C])[c]o)=O;135.1182:C1([C])=[C]C2([C])[C]([C]1)C2([C])[c];279.1637:[C]([C])[C]C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])[c]c([C])c([c][C])=O;297.1735:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])[c]c([C])c([c][C])=O)=O;303.1841:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c([c][C])o[c]O[C])=O;315.1844:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c(c([C])c([c][C])=O)o)=O;327.1982:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c([c][C])oc([c][C])O[C])=O;345.2109:[C]([C])C(C(=[C])[C]([C][C])[C]1[C]([C])C1([C])c2c([C])c(c([C])c(O[C])o2)=O)=O 356.19875937599994 CNP0260557 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LAEXYWGAQZSIEJ 522.793308857152 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0260557 0.001416319636677859
0.6786271812789448 InChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/p+1 1306.0;1277.0;653.0;917.0;753.0;1060.0 2 279.1637:[c]1[c][c]c([c]c1[N+][C][C]([C][N][C][C]([C])[C]nc=O)[O])[O];297.1735:[c]1[c][c][c][c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O];303.1841:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O])[O];315.1844:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])[O];327.1982:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)[O])[O];345.2109:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c([c])=O)[O])[O] 356.19686811209 CNP0052664 C20H26N3O3+ 279.1637:[C14H20N3O3]+H+;297.1735:[C18H23N3O]+;303.1841:[C17H24N3O2]+H+;315.1844:[C18H25N3O2]+;327.1982:[C19H26N3O2-H]+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA NIESREDNVAQROX 521.0495090533498 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0052664 0.0014104280218485022
0.6786271812789448 InChI=1S/C20H25N3O3/c24-17-6-4-16(5-7-17)21-9-18(25)13-22-10-14-8-15(12-22)19-2-1-3-20(26)23(19)11-14/h1-7,14-15,18,21,24-25H,8-13H2/p+1 1306.0;1277.0;653.0;917.0;753.0;1060.0 2 279.1637:[c]1[c]c([c][c]c1[O])[N+][C][C]([C][N][C][C]([C])[C]nc=O)[O];297.1735:[c]([c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c][c][c][c]3)[O])[C]n1;303.1841:[c]1[c]c([c][c]c1[O])[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O];315.1844:[c]([c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c]c([c][c]3)[O])[O])[C]n1;327.1982:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c]c([c][c]3)[O])[O])[C]n1;345.2109:[c]1[c]c([c][c]c1[O])[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c([c])=O)[O] 356.19686811209 CNP0067716 C20H26N3O3+ 279.1637:[C14H20N3O3]+H+;297.1735:[C18H23N3O]+;303.1841:[C17H24N3O2]+H+;315.1844:[C18H25N3O2]+;327.1982:[C19H26N3O2-H]+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA LFHHUAMCQMHXQL 521.0495090533498 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0067716 0.0014095210306792007
0.6774001394814485 InChI=1S/C22H28O4/c1-5-13-9-15-11-21(26-4)19(24)12-17(15)22(16(13)6-2)14-7-8-18(23)20(10-14)25-3/h7-8,10-13,16,22-24H,5-6,9H2,1-4H3 1324.0;808.0;1572.0;1156.0;1256.0;1584.0;1324.0;1224.0;920.0;1324.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c][c][c]c(c1[O])[O];135.1182:[C]([C])[C]1[C][c][c][C][C]1[C][C];245.0757:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];246.0829:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];297.1735:[C]([C])[C]1[C]c2[c]c([c][c]c2[C](c([c])[c][c]O[C])[C]1[C][C])O[C];303.1841:[C]([C])[C]1[C]c2[c]c(c([c]c2[C]([c][c][c]O[C])[C]1[C][C])[O])O[C];315.1844:[C]([C])[C]1[C]c2[c]c(c([c]c2[C](c([c])[c][c]O[C])[C]1[C][C])[O])O[C];327.1982:[C]([C])[C]1[C]c2[c]c(c([c]c2[C](c3[c][c][c]c([c]3)[O])[C]1[C][C])[O])O[C];345.2109:[C]([C])[C]1[C]c2[c]c(c([c]c2[C]([c][c]c(c([c])[O])O[C])[C]1[C][C])[O])O[C] 356.198759376 CNP0171488 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H15]+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XWRKSUJIWPCHLR 520.1073871581311 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0171488 0.0014044137335178788
0.6742030934416483 InChI=1S/C22H28O4/c1-19(2)9-21(5,6)15-13(19)11-12(18(24)25-15)14-16(26-17(11)23)22(7,8)10-20(14,3)4/h9-10H2,1-8H3 1932.0;1144.0;1244.0;1056.0;2032.0;1156.0;808.0;1308.0 2 135.1182:[c]([c])C([C])([C])[C]C([C])([C])[c];245.0757:c12c(c3c(C([C])([C])[C][C]3[C])oc1=O)c(=O)o[c][c]2;246.0829:c12c(c3c(C([C])([C])[C][C]3[C])oc1=O)c(=O)o[c][c]2;297.1735:c1([c]c2c(C([C])([C])[C][C]2[C])oc1=O)c3[c]C([C])([C])[C]C3([C])[C];303.1841:c1([c]c(=O)o[c]C([C])([C])[C][C]([C])[C])c(C([C])([C])[C]C1([C])[C])o;315.1844:c1([c]c2c(C([C])([C])[C][C]2[C])oc1=O)c3c(C([C])([C])[C]C3([C])[C])o;327.1982:c1([c]c2c(C([C])([C])[C]C2([C])[C])oc1=O)c3c(C([C])([C])[C]C3([C])[C])o;345.2109:c1([c]c(=O)oc2[c]C([C])([C])[C]C2([C])[C])c(C([C])([C])[C]C1([C])[C])oc=O 356.198759376 CNP0359142 C22H28O4 135.1182:[C10H14]+H+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;297.1735:[C20H25O2]+;303.1841:[C19H28O3-H]+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H28O4]+H+ UHFFFAOYSA ANJNSKLJQLGTAJ 517.6526972850857 135.1182_345.8;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0359142 0.0013870837902020667
0.6720645114864837 InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h4-5,10,12,15-18H,6-9,11H2,1-3H3,(H,25,26) 696.0;1592.0;696.0;1060.0;696.0;796.0;1060.0 2 87.0432:[C]([C])([C])C(=O)[O];135.1182:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;297.1735:[C]1=[C]C2=[C]C([C][C][C]2[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C][C])=O)=O;303.1841:[C]1=[C][C]C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;315.1844:[C]1=[C]C(=[C])C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;327.1982:[C]1=[C]C(=[C])C([C])([C][C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;345.2109:[C]1[C][C]([C]([C])C(=O)[O])C2([C])[C]1[C]([C])[C]([C]C2=O)C3([C])[C][C]C([C]=[C]3)=O 356.198759376 CNP0334249 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H12+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA GKYNTHGILUMXQI 516.0106954488067 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0334249 0.0013951153599058048
0.6710038981129826 InChI=1S/C20H25N3O3/c1-26-17-9-7-15(8-10-17)20(25)22-18-14-23(12-4-6-19(18)24)13-16-5-2-3-11-21-16/h2-3,5,7-11,18-19,24H,4,6,12-14H2,1H3,(H,22,25)/p+1 1729.0;448.0;1439.0;1225.0;1225.0;696.0;1324.0 2 107.0012:[c]([c][c][C]=O)[c]O[C];279.1637:[C]1[C][C]N([C])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O;297.1735:[c]1[c][c]c([C]N([C][C])[C][C][N][C]c2[c][c]c([c][c]2)O[C])[n+][c]1;303.1841:[C]1[C][C]N([C][c][c])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O;315.1844:[c]([c])[c][C]N1[C][C][C][C]([C]([C]1)[N]C(c2[c][c]c([c][c]2)O[C])=O)[O];327.1982:[c]1[c][c]c([C]N([C][C][C])[C][C][N]C(c2[c][c]c([c][c]2)O[C])=O)[n+][c]1;345.2109:[C]1[C][C]N([C]c([c])[n+][c][c])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O 356.19686811209 CNP0037282 C20H26N3O3+ 107.0012:[C6H5O2-2H]+;279.1637:[C15H21N2O3+H]+H+;297.1735:[C18H22N3O]+H+;303.1841:[C17H22N2O3]+H+;315.1844:[C18H23N2O3]+;327.1982:[C19H24N3O2]+H+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA JURNYPOBSFAMOV 515.196357189445 107.0012_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0037282 0.0014345008980298209
0.6684643604160712 InChI=1S/C22H28O4/c1-13(5-4-6-14(2)21(25)26)20-19(24)12-18-17-8-7-16(23)11-15(17)9-10-22(18,20)3/h4-6,15,17-18H,7-12H2,1-3H3,(H,25,26) 448.0;1492.0;696.0;1144.0;696.0;796.0;1144.0 2 87.0432:C([C])(=[C])C(=O)[O];135.1182:[C]1[C][C]([C])[C]([C])[C]([C])[C]1[C];297.1735:[C](=[C][C]=[C][C])C([C])=C1C([C][C]2[C]3[C][C]C([C][C]3[C][C][C]21)=O)=O;303.1841:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]([C][C][C])C1([C])[C][C])=O;315.1844:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]2[C]([C])[C]([C][C]C21[C])[C])=O;327.1982:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]2[C]([C][C])[C]([C][C]C21[C])[C])=O;345.2109:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]([C][C][C]C([C])=O)C1([C])[C][C])=O 356.198759376 CNP0079620 C22H28O4 87.0432:[C4H5O2+H]+H+;135.1182:[C10H16-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VPELENZNBAVUTK 513.2465017950525 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0079620 0.0013851434029294655
0.6589869513622448 InChI=1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3 1784.0;1256.0;348.0;1684.0;2044.0;1324.0;920.0;1324.0 2 87.0432:[c]([c][c]O[C])[O];149.012:c1([c]c([c]c([c]1)[O])O[C])O[C];279.1637:[C]1[C]c2c([c]c(c([C][C]C([C])([C])[O])c2O[C]1)O[C])O[C];297.1735:[c]1[c][c][c]c([c]1)[C]2[C][C][c]c(c([C][C][C]([C])[C])c([c])O[C])O2;303.1841:[c]([c])[c][C][C][C]c1c([c]c(c([C][C]C([C])([C])[O])[c]1)O[C])O[C];315.1844:[c]1[c][c][c]c([c]1)[C]2[C][C][c]c(c([C][C]C([C])([C])[O])c([c])O[C])O2;327.1982:[c]1[c][c][c]c([c]1)[C]2[C][C]c3c([c]c(c([C][C][C]([C])[C])c3O2)O[C])[O];345.2109:[c]([c])c([c][c])[C]1[C][C]c2c([c]c(c([C][C]C([C])([C])[O])c2O1)O[C])O[C] 356.198759376 CNP0271213 C22H28O4 87.0432:[C4H4O2+2H]+H+;149.012:[C8H7O3-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LUGSEMDQUBBXEJ 505.9697532786028 87.0432_391.9;149.012_407.3;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0271213 0.0014092466693452592
0.6424017853045094 InChI=1S/C18H24N6O2/c1-2-4-15(5-3-1)14-19-16-20-17(23-6-10-25-11-7-23)22-18(21-16)24-8-12-26-13-9-24/h1-5H,6-14H2,(H,19,20,21,22) 348.0;1385.0;2044.0;1585.0;708.0;1324.0 2 279.1637:[C]1[C]N([C][C]O1)c2nc(=N[C])nc(n2)N3[C][C]O[C][C]3;297.1735:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N([C][C])[C][C])[N][C][C];303.1841:[c]([c])[c][C]N=c1nc(nc(n1)N2[C][C]O[C][C]2)N([C][C])[C][C];315.1844:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N([C][C])[C][C])[N][C][C][O];327.1982:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N3[C][C]O[C][C]3)N([C])[C][C];345.2109:[c]([c])c([c][c])[C]N=c1nc(nc(n1)N2[C][C]O[C][C]2)N3[C][C]O[C][C]3 356.196074008 CNP0043138 C18H24N6O2 279.1637:[C12H19N6O2]+;297.1735:[C16H20N6]+H+;303.1841:[C15H21N6O+H]+H+;315.1844:[C16H20N6O+2H]+H+;327.1982:[C17H22N6O]+H+;345.2109:[C17H23N6O2+H]+H+ UHFFFAOYSA QNWZQLGRNOWGTN 493.2356735506657 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0043138 0.001359922203326098
0.6340727357145499 InChI=1S/C18H24N6O2/c25-12-15-9-24(22-21-15)10-16-6-14-3-5-23(16)11-17(14)18(26)20-8-13-2-1-4-19-7-13/h1-2,4,7,9,14,16-17,25H,3,5-6,8,10-12H2,(H,20,26) 1630.0;348.0;1370.0;2042.0;1325.0;1213.0;1324.0 2 87.0432:[c]([C][O])nn[n];279.1637:[C]1[C][C]2[C][C]([C]n3[c]c([C][O])nn3)N1[C][C]2C(=N[C])[O];297.1735:[c]1[c][c]n[c]c1[C]N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c])[O];303.1841:[c]([c])[c][C]N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n[c]c([C][O])[n])[O];315.1844:[c]1[c][c]n[c]c1[C]N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n([c])n[n])[O];327.1982:[c]1[c][c]n[c]c1[C]N=C([C]2[C][N][C]([C][C]2[C])[C]n3[c]c([C])nn3)[O];345.2109:[C]1[C][C]2[C][C]([C]n3[c]c([C][O])nn3)N1[C][C]2C(=N[C]c([c])[c]n[c])[O] 356.196074008 CNP0093951 C18H24N6O2 87.0432:[C2H3N3O+H]+H+;279.1637:[C13H20N5O2]+H+;297.1735:[C17H21N4O]+;303.1841:[C16H22N4O2]+H+;315.1844:[C16H21N6O+H]+H+;327.1982:[C17H20N6O+2H]+H+;345.2109:[C17H23N6O2+H]+H+ UHFFFAOYSA PIFXQERXDOOUPF 486.840634684774 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0093951 0.0013534192551424116
0.6335309739692229 InChI=1S/C22H28O4/c1-5-22(24)9-8-16-14-7-6-13-10-17(23)18(25-3)11-15(13)20(14)19(26-4)12-21(16,22)2/h1,10-11,14,16,19-20,23-24H,6-9,12H2,2-4H3 1324.0;1056.0;1256.0;696.0;808.0;920.0;937.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c]c(c([c][c]1)[O])[O];297.1735:C(#[C])C1([C][C][C]([C]2[C][C]c3[c][c]c([c]c3[C]2)O[C])C1([C])[C])[O];303.1841:[C]1[C]c2[c]c(c([c]c2[C]3[C]1[C]([C][C])[C]([C])[C][C]3O[C])O[C])[O];315.1844:[C]1[C]c2[c][c]c([c]c2[C]3[C]1[C]4[C][C][C](C4([C])[C][C]3O[C])[O])O[C];327.1982:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c][c]c([c]c4[C]3[C]([C]C21[C])O[C])[O])[O];345.2109:[C]1[C]c2[c]c(c([c]c2[C]3[C]1[C]4[C][C]C([C])(C4([C])[C][C]3O[C])[O])O[C])[O] 356.19875937599994 CNP0194650 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H3O2]+;297.1735:[C20H22O2+2H]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VEOHTUFTOVEAPW 486.4246703685576 87.0432_391.9;107.0012_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0194650 0.001389625001593981
0.6310222442966117 InChI=1S/C22H28O4/c1-22(2,23)14-13-18-19(24-3)15-17(20(25-4)21(18)26-5)12-11-16-9-7-6-8-10-16/h6-10,13-15,23H,11-12H2,1-5H3 1224.0;348.0;1684.0;2648.0;1324.0;920.0;1324.0 2 87.0432:[c]([c]O[C])O[C];279.1637:[C]([C])c1[c]c(c([C]=[C]C([C])([C])[O])c(c1O[C])O[C])O[C];297.1735:[c]1[c][c][c]c([c]1)[C][C]c([c])c(c([c][C]=[C][C]([C])[C])O[C])O[C];303.1841:[c]([c])c([c][c])[C][C]c([c])c(c([c][C]=[C]C([C])([C])[O])O[C])O[C];315.1844:[c]1[c][c][c]c([c]1)[C][C]c([c])c(c([c][C]=[C]C([C])([C])[O])O[C])O[C];327.1982:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([C]=[C][C]([C])[C])c(c2O[C])O[C])[O];345.2109:[c]([c])c([c][c])[C][C]c1[c]c(c([C]=[C]C([C])([C])[O])c(c1O[C])O[C])O[C] 356.198759376 CNP0268605 C22H28O4 87.0432:[C4H6O2]+H+;279.1637:[C16H23O4]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VAWLOHIDGSDNAL 484.4984693552145 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0268605 0.0013883700785779407
0.6302102265746701 InChI=1S/C22H28O4/c1-19(2)13-6-7-16-21(4)10-12(23)9-20(21,3)11-17(25)22(16,5)14(13)8-15(24)18(19)26/h6,8,14,16,24H,7,9-11H2,1-5H3 1508.0;1392.0;1056.0;1492.0;696.0;796.0;1060.0 2 87.0432:C([C][O])([C][C])=O;135.1182:[C]1[C]=C([C][C]([C])[C]1)[C]([C])[C];297.1735:[C]1[C]=C2[C]([C]=[C]C(C2([C])[C])=O)C3([C])[C]1[C]([C])C([C])([C])[C]C3=O;303.1841:[C]([C]=[C]C([C])([C])[C]=O)[C]1C([C])([C][C]=O)C([C])([C])[C]C([C]1[C])=O;315.1844:[C]1[C]=C2[C]([C]=C(C(C2([C])[C])=O)[O])C3([C])[C]1[C]([C])C([C])([C])[C]C3=O;327.1982:[C]1[C]=C2[C]([C]=C(C(C2([C])[C])=O)[O])C3([C])[C]1C([C])([C])C([C])([C])[C]C3=O;345.2109:C1([C]C2([C])[C]C(C([C])([C]3[C]=C(C(C([C])([C])[C]3)=O)[O])[C]([C])C2([C])[C]1)=O)=O 356.198759376 CNP0286680 C22H28O4 87.0432:[C4H4O2+2H]+H+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZNVJUUJXCJWXED 483.87500267567054 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0286680 0.001352536613899194
0.6091598410455653 InChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3 1056.0;1404.0;696.0;796.0;1060.0 2 297.1735:[C]1[C][C]2[C]3[C][C]C4([C])C([C][C]C4([C])[C]3[C]=[C][C]2[C]([C])C1=O)=O;303.1841:[C]1[C][C]C([C]=[C][C]C2([C])[C][C]C(C2([C])[C])=O)(C([C])([C])C1=O)[O];315.1844:[C]1[C]C(C2([C])[C][C]C34[C]([C]=[C]C([C]3[C])([C]([C])[C])OC4=O)C12[C])=O;327.1982:[C][C][C]1C23[C][C]C4([C])C([C][C]C4([C])[C]3[C]=[C]C1([C]([C])[C])OC2=O)=O;345.2109:[C]1[C][C]2C3([C][C]C4([C])C([C][C]C4([C])[C]3)=O)C(=O)OC2([C])C([C])([C])C1=O 356.19875937599994 CNP0149547 C22H28O4 297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZZCFOYQURYOXSX 467.712530337541 297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 5 15 1291 1291_CNP0149547 0.001369160238431588
0.6006601231943721 InChI=1S/C22H28O4/c1-14(6-8-16-12-17(23)9-11-19(16)24)7-10-18-15(2)21(25)20(26-5)13-22(18,3)4/h6,9,11-13,23-24H,7-8,10H2,1-5H3 1408.0;1056.0;1060.0;1060.0;796.0;1060.0 2 135.1182:[C]([C][C][C])C(=[C][C])[C]([C])[C];297.1735:[C]([C]=C([C])[C][C]C(=[C][C])C([C])([C])[C]=[C])c1[c]c([c][c]c1[O])[O];303.1841:[C]([C]=C([C])[C][C][C]C([C])([C])[C]=[C]O[C])c1[c]c([c][c]c1[O])[O];315.1844:[C]([C]=C([C])[C][C]C(=C([C])[C]=O)C([C])([C])[C])c1[c]c([c][c]c1[O])[O];327.1982:[C]([C]=C([C])[C][C]C(=[C][C])C([C])([C])[C]=[C]O[C])c1[c]c([c][c]c1[O])[O];345.2109:[C]([C]=C([C])[C][C]C(=C([C])C([C]O[C])=O)[C]([C])[C])c1[c]c([c][c]c1[O])[O] 356.19875937599994 CNP0188851 C22H28O4 135.1182:[C10H16-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VVDMXCRDDIGAEP 461.1864524915141 135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0188851 0.0013495675007766026
0.5889723017753106 InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3 1772.0;808.0;1572.0;808.0;1584.0;1324.0;1224.0;920.0;1324.0 2 87.0432:[c]([c][O])[c]O[C];107.0012:[c]1[c][c]c([c]c1[O])[O];135.1182:[C][C][C][C][C]c([c][c])[c][c];149.012:[c]1[c][c]c(c(C([C])=O)c1[O])[O];297.1735:[C]([C][C][C][C]c1[c][c][c][c][c]1)[C][C][C]C([c]c([c][c])O[C])=O;303.1841:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C([c]c([c])O[C])=O;315.1844:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C([c]c([c][c])O[C])=O;327.1982:[C]([C][C][C][C]c1[c][c][c][c][c]1)[C][C][C]C(c2c([c][c][c]c2[O])[O])=O;345.2109:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C(c(c([c])[O])c([c])O[C])=O 356.19875937599994 CNP0117926 C22H28O4 87.0432:[C4H4O2+2H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA RIAGDOZDWVDTRR 452.2125507965832 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0117926 0.0013565970891877479
0.5510949527232667 InChI=1S/C22H28O4/c1-14-12-21(26-5)16(3)15(2)19(14)9-11-22(4,25)10-8-17-13-18(23)6-7-20(17)24/h6-8,10,12-13,23-25H,9,11H2,1-5H3 1772.0;1572.0;1584.0;1324.0;1224.0;920.0;1324.0 2 107.0012:[C]=[C]c([c][c][O])[c][O];135.1182:[C][C]c(c([C])[c])c([C])[c][C];297.1735:[C](=[C]c([c])[c][c])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];303.1841:[C](=[C][c]c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];315.1844:[C](=[C]c([c])c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];327.1982:[c]1[c][c][c]c([C]=[C]C([C])([C][C]c2c([C])[c]c(c([C])c2[C])[O])[O])c1[O];345.2109:[C](=[C]c([c][c][O])c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O] 356.198759376 CNP0251007 C22H28O4 107.0012:[C6H5O2-2H]+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JEYHRQCMOMICDC 423.130346793768 107.0012_338.1;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0251007 0.0013194009472106624
0.5504405611140426 InChI=1S/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,8,10-12,23-25H,6-7,9,13H2,1-4H3 1224.0;1572.0;1572.0;1324.0;1224.0;920.0;1324.0 2 87.0432:[c]([C][O])[c]O[C];135.1182:[C]([C]C([C])=[C])c([c][C])[c][C];297.1735:[C]([C]=C([C])[C][C]c1c([C])[c]c([c]c1[C])O[C])[c][c]c([c][c])[O];303.1841:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])[c]c([c])[O];315.1844:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])c([c])c([c])[O];327.1982:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C])c1[C])[O])c2[c]c([c][c]c2[O])[O];345.2109:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])c([c][c][O])c([c])[O] 356.19875937599994 CNP0149671 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DTZFUCOWUPHKLW 422.6279053411985 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0149671 0.0013101978247715832
0.5292214716015782 InChI=1S/C17H28N2O6/c1-10(2)5-12(15(23)17(8-21)9-25-17)19-16(24)13(7-20)18-14(22)6-11(3)4/h11-13,20-21H,1,5-9H2,2-4H3,(H,18,22)(H,19,24) 1168.0;696.0;796.0;1156.0;1520.0;708.0 2 87.0432:[C]([C][O])([C])[C]=O;245.0757:[C]([C][O])(C(=N[C]C(C1([C][O])[C]O1)=O)[O])N=[C][O];246.0829:[C]([C][O])(C(=N[C]C(C1([C][O])[C]O1)=O)[O])N=[C][O];297.1735:C(=[C])([C])[C][C](C([C][C][O])=O)N=C([C]N=C([C][C]([C])[C])[O])[O];315.1844:[C]([C])[C][C](C([C][C][O])=O)N=C([C]([C][O])N=C([C][C]([C])[C])[O])[O];327.1982:C(=[C])([C])[C][C](C([C][C][O])=O)N=C([C]([C][O])N=C([C][C]([C])[C])[O])[O] 356.19473661599994 CNP0426065 C17H28N2O6 87.0432:[C4H5O2+H]+H+;245.0757:[C9H12N2O6]+H+;246.0829:[C9H12N2O6+H]+H+;297.1735:[C15H23N2O4+H]+H+;315.1844:[C15H24N2O5+2H]+H+;327.1982:[C16H26N2O5]+H+ UHFFFAOYSA SXWGOLIJFPVAOI 406.3359021942098 87.0432_391.9;245.0757_507.2;246.0829_338.1;297.1735_768.5;315.1844_999.0;327.1982_415.0 6 15 1291 1291_CNP0426065 0.0012423838040788882
0.4914956967522375 InChI=1S/C17H28N2O6/c1-24-9-11-3-2-6-19(11)14(20)7-12-15(21)16(22)13(25-12)8-18-17(23)10-4-5-10/h10-13,15-16,21-22H,2-9H2,1H3,(H,18,23) 1013.0;1056.0;696.0;1573.0;696.0 2 87.0432:[C]([C])[C]([C][O])[O];279.1637:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C][C]N=[C][C]2[C][C]2)=O;297.1735:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C][C]N=C([C]2[C][C]2)[O])=O;315.1844:[C]1[C][C]1C(=N[C][C][C]([C]([C][C]C([N][C]([C])[C]O[C])=O)[O])[O])[O];327.1982:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C]([C]N=C([C]2[C][C]2)[O])[C][O])=O 356.19473661599994 CNP0294740 C17H28N2O6 87.0432:[C4H7O2]+;279.1637:[C15H22N2O3]+H+;297.1735:[C15H24N2O4]+H+;315.1844:[C15H24N2O5+2H]+H+;327.1982:[C16H26N2O5]+H+ UHFFFAOYSA PRLFRVMPOKICTG 377.3700767657905 87.0432_391.9;279.1637_399.6;297.1735_768.5;315.1844_999.0;327.1982_415.0 5 15 1291 1291_CNP0294740 0.001209701233577573
0.4477160318018998 InChI=1S/C23H24N4/c1-16-7-5-8-17(15-16)27-13-6-11-21(27)25-22-18-9-3-4-10-20(18)24-23-19(22)12-14-26(23)2/h3-5,7-10,15H,6,11-14H2,1-2H3 2077.0;1324.0;1934.0;753.0;1324.0 2 246.0829:[c]1[c][c]c2c([c]1)nc3c([C][C]N3[C])c2N=[C][N][c][c];279.1637:[c]1[c][c]c2c([c]1)nc3c([C][C]N3[C])c2N=C4[C][C][C]N4[c];303.1841:[c]1[c][c]c([c]c1[C])N2[C][C][C]C2=Nc3[c]c([c][c])n[c]c3[C][C];315.1844:[c]1[c][c]c2c([c]1)n[c]c([C])c2N=C3[C][C][C]N3c4[c][c][c]c([C])[c]4;345.2109:[c]1[c][c]c([c]c1[C])N2[C][C][C]C2=Nc3c([c])c([c][c])nc4c3[C][C]N4[C] 356.20009676800004 CNP0185417 C23H24N4 246.0829:[C15H12N4-2H]+;279.1637:[C17H17N4+H]+H+;303.1841:[C20H19N3+H]+H+;315.1844:[C21H19N3+H]+H+;345.2109:[C22H23N4+H]+H+ UHFFFAOYSA BPBXMBOYHUNGSS 343.7560784495085 246.0829_338.1;279.1637_399.6;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0185417 0.0011761646735494757
0.421846089097837 InChI=1S/C17H28N2O6/c1-7(2)10-13(25-17(10)24)15(21)18-11(8(3)4)14(20)19-12(9(5)6)16(22)23/h7-13H,1-6H3,(H,18,21)(H,19,20)(H,22,23) 653.0;796.0;1156.0;808.0 2 87.0432:[C]([C])[C]C(=O)[O];297.1735:[C]([C])[C]1[C](C(=N[C]([C]([C])[C])C(=N[C][C]([C])[C])[O])[O])OC1=O;315.1844:[C]([C])[C][C](C(=N[C]([C]([C])[C])C(=N[C]([C]([C])[C])C(=O)[O])[O])[O])[O];327.1982:[C]([C])([C])[C][C](C(=N[C]([C]([C])[C])C(=N[C]([C]([C])[C])C(=O)[O])[O])[O])[O] 356.194736616 CNP0281661 C17H28N2O6 87.0432:[C4H6O2]+H+;297.1735:[C15H23N2O4+H]+H+;315.1844:[C15H25N2O5+H]+H+;327.1982:[C16H28N2O5-H]+ UHFFFAOYSA PDPYJYDVMZXUKQ 323.8931532424949 87.0432_391.9;297.1735_768.5;315.1844_999.0;327.1982_415.0 4 15 1291 1291_CNP0281661 0.001133144068609348
0.4035204303933777 InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3 612.0;896.0;1291.0;348.0;1191.0 2 87.0432:[C]([C])C(=O)O[C];135.1182:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C];279.1637:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];297.1735:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];327.1982:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]O[C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C] 356.198759376 CNP0322225 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;327.1982:[C21H25O3+H]+H+ UHFFFAOYSA OXNHRKGZZFWUQZ 309.82272439076155 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;327.1982_415.0 5 15 1291 1291_CNP0322225 0.0011116880986593422
0.3961853495198629 InChI=1S/C22H28O4/c1-21(2,3)25-19(23)13-15-7-9-18-12-16(8-10-17(18)11-15)14-20(24)26-22(4,5)6/h7-12H,13-14H2,1-6H3 696.0;1784.0;920.0;1967.0;1191.0;1324.0 2 87.0432:[C]([C])([C])O[C]=O;107.0012:[c][c]c([c])[C]C(=O)[O];245.0757:[c]1[c]c([c]c2[c][c]c([c]c12)[C]C(=O)[O])[C]C(=O)[O];315.1844:[c]1[c]c([c][c]c1[c][c][C][C]OC([C])([C])[C])[C]C(=O)OC([C])([C])[C];327.1982:[c]1[c]c([c]c2[c][c]c([c]c12)[C]C(=O)OC([C])([C])[C])[C][C]O[C]([C])[C];345.2109:[c]1[c]c([c]c([c])c1[c][c][C]C(=O)OC([C])([C])[C])[C]C(=O)OC([C])([C])[C] 356.19875937599994 CNP0257420 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;245.0757:[C14H10O4+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DJODQVAQHJJHJF 304.1908540598257 87.0432_391.9;107.0012_338.1;245.0757_507.2;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0257420 0.001128407800691397
0.3457447001487446 InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2 644.0;1262.0;1450.0 2 303.1841:[C]([C][C][C][C][C]([C][C][C][C][C][C][C][S])[O])[C][C][C][S];315.1844:[C]([C][C][C][C][C]([C][C][C][C][C][C][C][S])[O])[C][C][C]S[C];327.1982:[C]([C][C][C][C][C][C][C][C][C][C][C][C]SC#N)[C][C][C]S[C] 356.19560564400007 CNP0344695 C18H32N2OS2 303.1841:[C16H32OS2-H]+;315.1844:[C17H32OS2-H]+;327.1982:[C18H30NS2+2H]+H+ UHFFFAOYSA VATLQZFVRAMNQM 265.4625562312271 303.1841_399.6;315.1844_999.0;327.1982_415.0 3 15 1291 1291_CNP0344695 0.0010449739313725694
0.3111613702421187 InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 1224.0;1672.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];135.1182:[c][c]c([c])[C]1[C]([C])[C]([C])[C]1;303.1841:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]1[c][c]c(c([c])O[C])O[C];315.1844:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]1c2[c][c]c(c([c]2)O[C])O[C];345.2109:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])[C]([C])[C]2[c][c]c(c([c])O[C])O[C] 356.198759376 CNP0230529 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H13+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA IOTXFXWARGNLEJ 238.9094979889716 87.0432_391.9;135.1182_345.8;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0230529 0.0010495084659570364
0.3111613702421187 InChI=1S/C22H28O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-8,10-14,22H,9H2,1-6H3 1224.0;1672.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];135.1182:[C]1([C])[C]c([c])c([c])[C][C]1[C];303.1841:[C]1([C])[C]c([c])c([c][c]O[C])[C]([C]1[C])[c][c]c(c([c])O[C])O[C];315.1844:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)O[C])O[C];345.2109:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c]c(c([c])O[C])O[C])O[C])O[C] 356.198759376 CNP0267167 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H13+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WYBOVISLCPAJFV 238.9094979889716 87.0432_391.9;135.1182_345.8;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0267167 0.0010462177437783407
0.2966019525582664 InChI=1S/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3 1224.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];303.1841:[C]([C][c][c][c]c([c])O[C][C]=C([C])[C])c([c])[c]c([c]O[C])O[C];315.1844:[C]([C]c1[c][c]c([c][c]1)O[C][C]=C([C])[C])c([c])[c]c([c]O[C])O[C];345.2109:[C]([C][c][c][c]c([c])O[C][C]=C([C])[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 356.198759376 CNP0354894 C22H28O4 87.0432:[C4H6O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MAIBJLULESJFCV 227.73078654688504 87.0432_391.9;303.1841_399.6;315.1844_999.0;345.2109_322.8 4 15 1291 1291_CNP0354894 0.0010545119476824602
0.1985912557762904 InChI=1S/C18H32N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)19-14-15-6-5-12-20-11-4-3-8-17(15)20/h15-17H,1-14H2,(H,19,21) 448.0;1180.0;1449.0 2 107.0012:[C]1[C][C]SS1;327.1982:[C]([C][C][C]([C])S[S])[C][C]=N[C][C]1[C][C][C]N2[C][C][C][C][C]12;345.2109:[C]([C][C][C]([C])SS[C])[C]C(=N[C][C][C][C][C][N][C][C][C][C])[O] 356.195605644 CNP0149459 C18H32N2OS2 107.0012:[C3H5S2+H]+H+;327.1982:[C17H28N2S2+2H]+H+;345.2109:[C17H31N2OS2+H]+H+ UHFFFAOYSA WUXOMLJRVBXHKV 152.4782372104711 107.0012_338.1;327.1982_415.0;345.2109_322.8 3 15 1291 1291_CNP0149459 0.0009112041290980857
1.0 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1 2120.0;710.0 2 261.1805:[C]([C])[N+]([C][C])[C]c1c([c][c][c]c1O[C]=[C][c][c][C])[O];279.0911:[c]1[c][c]c([C])c([c]1)[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0229600 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA IIXIWBWRBCMJQB 95.9406634727552 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0229600 1.0
0.9991242364316612 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1 2132.0;710.0 2 261.1805:[C]([C])[N+]([C][C])[C]c1c([c][c]c(c([C])[c]-[c][c])c1o)[O];279.0911:[c]1[c][c][c]c([c]1)-c2c([C])c3[c][c]c(c([C][N+])c3oc2=O)[O] 338.17507004809 CNP0221062 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA WLAHIVWUVMFBDE 95.85664213496352 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0221062 0.011757908473452944
0.9817524873308352 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 2120.0;753.0 2 261.1805:[C]([C])[C][C][N+]([C])[C]c1c([c][c][c]c1O[C]=[C][c][c])[O];279.0911:[c]1[c][c][c]c([c]1)[C]=C2C(c3[c][c]c(c([C][N+][C])c3O2)[O])=O 338.17507004809 CNP0023257 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA OFCUJQYSGAHXMF 94.189985000548 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0023257 0.011707470972960276
0.9808767237624963 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 2132.0;753.0 2 261.1805:[C]([C])[C][C][N+]([C])[C]c1c([c][c]c(c([c])-[c][c])c1o)[O];279.0911:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c2[c][c]c(c3[C][N+][C])[O] 338.17507004809 CNP0117842 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA RDOOISBDYPOMMW 94.10596366275632 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0117842 0.011658817024140917
0.949406008608248 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1456.0;1058.0 2 261.1805:[c]1[c]c([c][c]c1N([C])[C])[C]N2[C][C][C]([C]2)c(n[n])o;279.0911:[c]1[c][c]oc1-c2nnc([C]([C])[C][N][C]c3[c][c][c][c][c]3)o2 338.174275944 CNP0049719 C19H22N4O2 261.1805:[C14H19N4O+H]+H+;279.0911:[C16H14N3O2-H]+ UHFFFAOYSA SYWPKPSZJFPHLC 91.08664237089565 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0049719 0.011462499503308812
0.9146267371680038 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1772.0;1058.0 2 261.1805:[c]([c][c]-c1nnc([C]2[C][C]N([C]2)[C])o1)c([c])N([C])[C];279.0911:[c]1[c][c]oc1[C][N][C][C]([C])c2nnc(-c3[c][c][c][c][c]3)o2 338.174275944 CNP0010641 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+;279.0911:[C16H14N3O2-H]+ UHFFFAOYSA UFYUJCLHIAFSKJ 87.74989599381956 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0010641 0.011261422875982424
0.8205617873662786 InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21) 1406.0;1918.0 2 261.1805:[C]([C])c1c([C][C])nnc1C(N2[C][C]([C][C][C]2)[C][n])=O;279.0911:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(c(c([C])[c])[n])=O)c12)=O 338.174275944 CNP0383952 C19H22N4O2 261.1805:[C14H19N4O+H]+H+;279.0911:[C16H15N3O2-2H]+ UHFFFAOYSA QHEMHURHLYYFMQ 78.72524230031064 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0383952 0.010703640727121494
0.6694434134174782 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1 710.0 2 279.0911:[c]1[c]c([C])[c][c]c1[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0043896 C21H24NO3+ 279.0911:[C17H14NO3-H]+ UHFFFAOYSA AKRQFJOAPRSHKS 64.2268452407388 279.0911_299.7 1 4 830 830_CNP0043896 0.009782507002001218
0.6694434134174782 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1 710.0 2 279.0911:[c]1[c][c]c([c]c1[C])[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0206750 C21H24NO3+ 279.0911:[C17H14NO3-H]+ UHFFFAOYSA LQICTFYVTYLQAR 64.2268452407388 279.0911_299.7 1 4 830 830_CNP0206750 0.009788196467793683
0.6344189619584258 InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23) 796.0 2 279.0911:[C]([C])[C]=[C]C1=[C]C([C](C([C][C]=[C]C(=O)[O])([C]1[O])[O])[O])=O 338.172938552 CNP0072426 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA KUKDHFMUSAZTFT 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0072426 0.011491803481737709
0.6344189619584258 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3 796.0 2 279.0911:[C](=[C])[C]=[C][C]1[C][C]([C](C([C]1[C]O[C]=O)=O)OC([C])=O)[O] 338.172938552 CNP0113053 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA RFSDHLTWOBLSFU 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0113053 0.011616236978136346
0.6344189619584258 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3 796.0 2 279.0911:[c]1[c]c([c]c(c1C([C])([C]O[C]=O)[O])[O])[C]OC([C][C])=O 338.172938552 CNP0185794 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA KDNYWYODIQTBNM 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0185794 0.009644551275426929
0.6344189619584258 InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3 796.0 2 279.0911:[C](=[C])[C]=[C]C(=O)O[C]1[C][C][C]=[C][C]([C]([C]OC1=O)[O])[O] 338.172938552 CNP0227901 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA TXPRZPDVUZCNLB 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0227901 0.012833054441528538
0.6344189619584258 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3 796.0 2 279.0911:[C]([C])[C][C]C1=[C]C2=[C]C(=O)O[C]2[C](C1(C(=O)O[C])[O])[O] 338.17293855199995 CNP0239035 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA ISIUIMTUNVCMGZ 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0239035 0.012901427180159483
0.6344189619584258 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3 796.0 2 279.0911:[c]1[c]c([C])[c]c(c1C([C]OC([C][C])=O)([C]O[C]=O)[O])[O] 338.172938552 CNP0331517 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA OQYPKKAXTUWISE 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0331517 0.00968039678432664
0.6344189619584258 InChI=1S/C17H26N2O3S/c1-3-5-11-18(12-6-4-2)13-14-19-17(20)15-9-7-8-10-16(15)23(19,21)22/h7-10H,3-6,11-14H2,1-2H3 796.0 2 279.0911:[C]([C])[C]N([C])[C][C]N1C(c2[c][c][c][c]c2S1(=O)=O)=O 338.166413692 CNP0369889 C17H26N2O3S 279.0911:[C13H16N2O3S-H]+ UHFFFAOYSA IEYZFSDKAODQAR 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0369889 0.00952950738363933
0.629973030229607 InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3 808.0 2 279.0911:[C]([C][C][C][O])[C]C(c1c([c]c([c]c1[O])[O])[C]C(=O)[O])=O 338.172938552 CNP0193938 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA LSJSBKLACQOMAF 60.44003049017056 279.0911_299.7 1 4 830 830_CNP0193938 0.009732246237998841
0.5447098853954553 InChI=1S/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)/p+1 1101.0 2 279.0911:[c]1[c][c][c]c([c]1)[N+]=C(N2c3[c][c][c][c]c3[C][C]2[C][C])[S] 338.16854518809 CNP0147764 C20H24N3S+ 279.0911:[C17H16N2S-H]+ UHFFFAOYSA ZFZIIGPUWLXOFS 52.25982780500843 279.0911_299.7 1 4 830 830_CNP0147764 0.008993152571682001
0.5447098853954553 InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3 1101.0 2 279.0911:[C]1([C][O])[C]([C]([C]([C](O1)O[C]([C][O])[C]([C][N])[O])[O])[O])[O] 338.16891579199995 CNP0304396 C13H26N2O8 279.0911:[C10H18NO8-H]+ UHFFFAOYSA JYXZRDSLDACSBF 52.25982780500843 279.0911_299.7 1 4 830 830_CNP0304396 0.009177790176957783
0.52290173563511 InChI=1S/C17H26N2O3S/c1-3-13-12-19-9-8-14(13)10-15(19)11-18-23(20,21)17-6-4-16(22-2)5-7-17/h4-7,13-15,18H,3,8-12H2,1-2H3 1201.0 2 279.0911:[c]1[c]c([c][c]c1S([N][C][C]2[C][C][C][C][N]2)(=O)=O)O[C] 338.166413692 CNP0011364 C17H26N2O3S 279.0911:[C13H17N2O3S-2H]+ UHFFFAOYSA IUKLUPVZGJSCJN 50.16753944788768 279.0911_299.7 1 4 830 830_CNP0011364 0.008867777754926599
0.52290173563511 InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1 1201.0 2 279.0911:[C]([C]C(=N[C]([C])[C][C]1C(=N[C]([C])C([N]1)=O)[O])[O-])C(=O)[O] 338.17214444791 CNP0289028 C16H24N3O5- 279.0911:[C12H15N3O5-2H]+ UHFFFAOYSA JLSCOROTSAXUAL 50.16753944788768 279.0911_299.7 1 4 830 830_CNP0289028 0.008955007917527374
0.5143274672249578 InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3 1244.0 2 279.0911:[C]([C][C][C]([C]c1[c]c([c]c(c1C(=O)O[C])[O])[O])[O])[C][O] 338.17293855199995 CNP0104108 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA RUKNLXKLHDXQSW 49.3449184478242 279.0911_299.7 1 4 830 830_CNP0104108 0.008963513953120473
0.5143274672249578 InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21) 1244.0 2 279.0911:[C]12[C]C([C])([C]([C]C(=O)[O])[C]([C])[C]1[C]([C])C(=O)O2)O[C]=O 338.17293855199995 CNP0208557 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA ILOQYDUUSAMWPH 49.3449184478242 279.0911_299.7 1 4 830 830_CNP0208557 0.009888986156534106
0.5120120314614587 InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23) 1256.0 2 279.0911:[c]1[c]c([c]c2c([C][C][N]C(c3c([C])[c]nn3)=O)[c]nc12)[O] 338.174275944 CNP0106365 C19H22N4O2 279.0911:[C15H13N4O2-2H]+ UHFFFAOYSA ZUZRYWABIBHGIK 49.12277400444555 279.0911_299.7 1 4 830 830_CNP0106365 0.008801024111144595
0.5120120314614587 InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3 1256.0 2 279.0911:C1([C])=C(C(=O)OC1([C])[C])C([C])(C([C])(C(=[C])C(=O)[O])[O])[O] 338.172938552 CNP0301720 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA WSBJERHYNMJZCF 49.12277400444555 279.0911_299.7 1 4 830 830_CNP0301720 0.011887649806934759
0.337053409011526 InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3 2034.0 2 261.1805:[c]1[c][c]c(nc1[C]N2[C][C][N][C]([C]2)[C][N][c][c])O[C] 338.174275944 CNP0124435 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA JPCONFIXRIJGID 32.337127686319725 261.1805_266.4 1 4 830 830_CNP0124435 0.007705915725822458
0.337053409011526 InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3 2034.0 2 261.1805:[c]1[c]c([c]nc1O[C])[C]N2[C][C][N][C]([C]2)[C][N][c][c] 338.174275944 CNP0359844 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA FWZBJHQIKQDXGU 32.337127686319725 261.1805_266.4 1 4 830 830_CNP0359844 0.007694634299596067
0.3337555655207741 InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21) 2077.0 2 261.1805:[C]1[C][C]1[C][N][c][c]O[C]2[C][C]N([C]2)[C]c3n[c][c]n3 338.174275944 CNP0105628 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA VPXLRDWTQAPCIV 32.02073039378769 261.1805_266.4 1 4 830 830_CNP0105628 0.007732542104351231
0.3305565865825218 InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3 2120.0 2 261.1805:[C]([C]c1[c]n[c][c]1)[N][c]c(c=O)N2[C][C]N([C])[C][C]2 338.174275944 CNP0397987 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA ABWFYVNZVOLCOE 31.713818232016397 261.1805_266.4 1 4 830 830_CNP0397987 0.007656837136496307
0.3296808230141831 InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1 2132.0 2 261.1805:c([C])([c][C])c1[c]c([C][N+]([C])[C][c][c])c(c([C])c1o)[O] 338.17507004809 CNP0033921 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+ UHFFFAOYSA BJEXHFQZHGWYSI 31.62979689422471 261.1805_266.4 1 4 830 830_CNP0033921 0.007645427306751555
0.0 InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0014274 C19H22N4O2 UHFFFAOYSA KINMROOETBNGAG 0.0 0 4 830 830_CNP0014274 0.005664435045882302
0.0 InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0014349 C19H22N4O2 UHFFFAOYSA KSZOKLLGXJPQNC 0.0 0 4 830 830_CNP0014349 0.0056670905240706095
0.0 InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3 2 338.174275944 CNP0014389 C19H22N4O2 UHFFFAOYSA MSFVSJAVXXBNSB 0.0 0 4 830 830_CNP0014389 0.005661866965025263
0.0 InChI=1S/C17H26N2O3S/c1-17(21)7-8-19(10-12-5-6-12)15(13-4-3-9-23-13)16(17)18-14(20)11-22-2/h3-4,9,12,15-16,21H,5-8,10-11H2,1-2H3,(H,18,20) 2 338.166413692 CNP0016135 C17H26N2O3S UHFFFAOYSA CWYRCTVNVAXBCL 0.0 0 4 830 830_CNP0016135 0.005702051858309006
0.0 InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3 2 338.172938552 CNP0086838 C18H26O6 UHFFFAOYSA PLORWQGZQGHMBG 0.0 0 4 830 830_CNP0086838 0.008142107747736224
0.0 InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0113911 C19H22N4O2 UHFFFAOYSA MMKYNYWEJYJMOA 0.0 0 4 830 830_CNP0113911 0.005668420332275681
0.0 InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3 2 338.172938552 CNP0116246 C18H26O6 UHFFFAOYSA KZIDPEQFJTXYLP 0.0 0 4 830 830_CNP0116246 0.007676920193423465
0.0 InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3 2 338.17293855199995 CNP0140811 C18H26O6 UHFFFAOYSA HQDWHPAIBWZEEH 0.0 0 4 830 830_CNP0140811 0.008989175877020483
0.0 InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24) 2 338.17293855199995 CNP0162304 C18H26O6 UHFFFAOYSA XWRIIHRGMKHPHN 0.0 0 4 830 830_CNP0162304 0.006986379704586335
0.0 InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3 2 338.172938552 CNP0180779 C18H26O6 UHFFFAOYSA FSTRTPBXQDEUQS 0.0 0 4 830 830_CNP0180779 0.005887864403408013
0.0 InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3 2 338.172938552 CNP0184373 C18H26O6 UHFFFAOYSA AADMRFXTAGXWSE 0.0 0 4 830 830_CNP0184373 0.007770688878939535
0.0 InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3 2 338.172938552 CNP0206194 C18H26O6 UHFFFAOYSA KWCIEJXMYLWALF 0.0 0 4 830 830_CNP0206194 0.005887864403408013
0.0 InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0229588 C19H22N4O2 UHFFFAOYSA JZVRWEJWKHCVBH 0.0 0 4 830 830_CNP0229588 0.005665774406271886
0.0 InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1 2 338.17507004809 CNP0237670 C21H24NO3+ UHFFFAOYSA GZIISXIDAZYOLI 0.0 0 4 830 830_CNP0237670 0.005685988722555169
0.0 InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3 2 338.174275944 CNP0239514 C19H22N4O2 UHFFFAOYSA XUJUMCASGVNNAW 0.0 0 4 830 830_CNP0239514 0.00568271936850739
0.0 InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21) 2 338.16641369200005 CNP0282329 C17H26N2O3S UHFFFAOYSA WTEFTFLGKQIRAL 0.0 0 4 830 830_CNP0282329 0.005766790898540651
0.0 InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23) 2 338.172938552 CNP0297408 C18H26O6 UHFFFAOYSA KDBDGPBVVUIYNX 0.0 0 4 830 830_CNP0297408 0.005819338683126695
0.0 InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3 2 338.172938552 CNP0304721 C18H26O6 UHFFFAOYSA OPFJLTUTGMXQDY 0.0 0 4 830 830_CNP0304721 0.005854842831980474
0.0 InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24) 2 338.17293855199995 CNP0330099 C18H26O6 UHFFFAOYSA BCIWTQUZPKBBFJ 0.0 0 4 830 830_CNP0330099 0.006173058516651868
0.0 InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3 2 338.172938552 CNP0331098 C18H26O6 UHFFFAOYSA MWLBIENRNGAHPI 0.0 0 4 830 830_CNP0331098 0.007751367248513924
0.0 InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24) 2 338.174275944 CNP0375936 C19H22N4O2 UHFFFAOYSA OXAKSUIMQAPKJG 0.0 0 4 830 830_CNP0375936 0.005679945020894356
0.0 InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3 2 338.172938552 CNP0384882 C18H26O6 UHFFFAOYSA OKKRPWIIYQTPQF 0.0 0 4 830 830_CNP0384882 0.006485499016050512
0.0 InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23) 2 338.174275944 CNP0396406 C19H22N4O2 UHFFFAOYSA LENYCACZQKQLFL 0.0 0 4 830 830_CNP0396406 0.005643782023972672
0.0 InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25) 2 338.174275944 CNP0410038 C19H22N4O2 UHFFFAOYSA WCBWDRUVUOIUSR 0.0 0 4 830 830_CNP0410038 0.00567938732200325
1.0 InChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h16,22H,3-15H2,1-2H3 1144.0;808.0;348.0 2 87.0452:[C]([C])[C]O[C]=O;181.0816:[C]([C])[C][C]1[C][C]=C(C([C])=O)C(=O)O1;211.0939:[C]([C])[C][C]1[C]C(=C(C([C][C])=O)C(=O)O1)[O] 338.245709568 CNP0140145 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H11O3+H]+H+;211.0939:[C11H15O4]+ UHFFFAOYSA VIEQPAAMSLJMCL 65.74802777345326 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0140145 1.0
0.8944258420958641 InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3 796.0;1772.0;1672.0;708.0;1672.0 2 87.0452:[C]([C]O[C])O[C];91.0525:[c][c]c([c])[C]([C])[C];105.0692:[c][c]c([c][c])[C]([C])[C];181.0816:[c]1[c][c][c][c]c1O[C][C]O[C][C][O];211.0939:[c]([c][c])c([c])O[C][C]O[C][C]O[C][C][O] 338.245709568 CNP0344075 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+;181.0816:[C10H12O3]+H+;211.0939:[C11H16O4-H]+ UHFFFAOYSA OLOHNJXENGJYTB 58.80673510741319 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0344075 0.0016305613666016613
0.8875859654151366 InChI=1S/C20H34O4/c1-15(2)17-8-11-19(4,22)14-18(21)13-16(3)7-6-10-20(5,24-23)12-9-17/h6,8,10-11,13,15,17-18,21-23H,7,9,12,14H2,1-5H3 696.0;1056.0;1156.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];91.0525:[C]([C]=[C])C([C])=[C][C];105.0692:[C]([C]=[C])C([C])=[C][C][C];181.0816:[C]([C]=[C]C([C])([C][C])O[O])[C]=[C][C][O];211.0939:[C]([C]=[C][C]([C])O[O])[C]=[C][C]([C][C]([C])[O])[O] 338.245709568 CNP0348317 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H7]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA BZHRGVRKTVGYGR 58.357026705441726 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0348317 0.0015875115399226819
0.8770498320175223 InChI=1S/C20H34O4/c1-14(2)17-8-7-16(4)19(24-23)9-6-15(3)12-18(21)13-20(5,22)11-10-17/h10-12,14,17-19,21-23H,4,6-9,13H2,1-3,5H3 696.0;1244.0;1256.0;1244.0;1244.0 2 87.0452:C(=[C])([C])[C]O[O];91.0525:[C]([C][C]=[C])[C][C]=[C];105.0692:[C]([C]C([C])=[C])[C][C]=[C];181.0816:[C][C]C(=[C])[C]([C][C][C]=[C][C][O])O[O];211.0939:[C]([C][C]=[C][C]([C][C]([C])[O])[O])[C]([C]=[C])O[O] 338.245709568 CNP0115687 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA DKVSLOHNSJTRIQ 57.66429671419057 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0115687 0.0015767769416693094
0.8729177722923692 InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3 1091.0;348.0 2 181.0816:[C]([C])[C][C]([C][C])O[C]C(F)(F)F;211.0939:[C]([C])[C][C]([C][C][C])OC(C(F)(F)F)=O 338.243264956 CNP0436785 C18H33F3O2 181.0816:[C8H12F3O]+;211.0939:[C9H14F3O2]+ UHFFFAOYSA ZYAQMDZRTPTNTI 57.39262193661964 181.0816_231.8;211.0939_159.8 2 16 1302 1302_CNP0436785 0.0015789947216902458
0.8595238456149403 InChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-11-12-15-19(24-18(2)21)16-13-14-17-20(22)23/h7-8,10-11,19H,3-6,9,12-17H2,1-2H3,(H,22,23) 348.0;908.0;796.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C][C][C]([C][C])OC([C])=O)[C][C]=O;211.0939:[C](=[C])[C][C][C]([C][C][C][C]C(=O)[O])O[C]=O 338.245709568 CNP0150436 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA OUMFXFXCXJCNNV 56.51199767343645 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0150436 0.001610479769895423
0.841232293489105 InChI=1S/C20H34O4/c1-7-15(5)19(22)24-17-12-14(4)11-16(21)18(17)20(6,23)10-8-9-13(2)3/h9,11,15-18,21,23H,7-8,10,12H2,1-6H3 708.0;796.0;796.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:C1([C])=[C][C]([C][C]([C]1)OC([C][C])=O)[O];211.0939:C1([C])=[C][C]([C]([C]([C]1)O[C]=O)C([C])([C])[O])[O] 338.245709568 CNP0173309 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA JUXQSTHZYPGVLK 55.30936419624746 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0173309 0.0016142344947806617
0.8294057865791529 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24) 348.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C])[C][C];181.0816:[C]([C]=[C][C][C][C][C][O])[C][C]C(=O)[O];211.0939:[C]([C]=[C][C][C]([C][C][O])[C][O])[C][C]C(=O)[O] 338.245709568 CNP0043724 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA GSMXUTFSNFLEPK 54.53179469146899 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0043724 0.001552063900852045
0.8024948079577144 InChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22) 1056.0;908.0;796.0 2 87.0452:[C]([C])[C]([C])O[O];181.0816:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;211.0939:[C]([C])C1([C]=[C])[C][C]([C])[C]([C]C(=O)[O])OO1 338.245709568 CNP0203675 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA APFBSUUYUMZERZ 52.76245092165585 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0203675 0.0015117610080611452
0.7975603148537174 InChI=1S/C20H34O4/c1-15(2)9-7-10-16(3)11-8-13-20(5)14-12-18(23-24-20)17(4)19(21)22-6/h9,11,17-18H,7-8,10,12-14H2,1-6H3 348.0;908.0;1160.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C][C][C]C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0152838 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA AHNAWBIRHJZEIX 52.43801773200634 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0152838 0.0015146865163985354
0.7903994798252433 InChI=1S/C20H34O4/c1-14(2)16-7-6-15(3)18(22)9-11-20(5,24)13-17(21)12-19(4,23)10-8-16/h8,10,14,16,18,22-24H,3,6-7,9,11-13H2,1-2,4-5H3 696.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C]([C][C]=[C])[C][C]=[C];181.0816:[C]([C][C](C(=[C])[C])[O])[C]([C]C([C])=O)[O];211.0939:[C]([C][C]([C]=[C])[O])C([C])([C]C([C][C][O])=O)[O] 338.245709568 CNP0262000 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA REFMWIIIPOFHJU 51.96720695167311 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0262000 0.0015158054035095023
0.7872155726278388 InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3 348.0;908.0;1244.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C]([C][C])C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0327025 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA MYBJZJMUOIRKIX 51.75787133283006 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0327025 0.001498403359534875
0.7842060403981054 InChI=1S/C20H34O4/c1-13(2)15-7-6-14(3)17-9-11-20(5,24-17)18(22)16(21)12-19(4,23)10-8-15/h8,10,13,15-18,21-23H,3,6-7,9,11-12H2,1-2,4-5H3 796.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])[O];91.0525:[C]([C][C]=[C])[C][C]=[C];181.0816:[C]1[C][C](C(=[C])[C])O[C]1[C]([C]([C])[O])[O];211.0939:[C]1[C][C]([C]=[C])OC1([C])[C]([C]([C][C][O])[O])[O] 338.245709568 CNP0215477 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA XHELDPUAJVCZOQ 51.56000052420444 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0215477 0.0015344332711193275
0.769705391673774 InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3 348.0;908.0;1408.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C]([C][C])C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0107628 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA MRBQQESZUMBYBU 50.60661146914401 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0107628 0.00148594787518714
0.7651702398023391 InChI=1S/C20H34O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h14-17,21-22H,1,5-12H2,2-4H3,(H,23,24) 696.0;1244.0;1156.0;1592.0 2 87.0452:[C]([C])([C][O])[C][O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1;181.0816:[C]([C][C]([C])[C](C(=O)[O])[O])[C]C(=[C])[C];211.0939:[C]([C][C]([C][O])[C](C(=O)[O])[O])[C]([C]=[C])[C][C] 338.245709568 CNP0358654 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA AYAJZMRSNZVOHZ 50.30843417794408 87.0452_239.8;105.0692_163.8;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0358654 0.0014816264185266667
0.7135066165674007 InChI=1S/C20H34O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,13,15-17,19,21,23H,5-7,9-12H2,1-4H3 696.0;1144.0;1244.0 2 87.0452:[C]([C])([C][O])[C]=O;181.0816:[C]([C])[C]C([C][C][C]([C])[C]([C]=O)[O])=O;211.0939:[C]([C][C]([C])[C](C([C])=O)[O])C([C]([C])[C][O])=O 338.245709568 CNP0018810 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA UKMJMZFTFHKVMW 46.91165284261612 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0018810 0.0014343394186826168
0.7018222839877196 InChI=1S/C20H34O4/c1-14(2)15-6-9-18(3,22)12-16(21)13-19(4)10-8-17(24-19)20(5,23)11-7-15/h6,9,14-15,17,22-23H,7-8,10-13H2,1-5H3 696.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C]1[C][C](C([C])([C])[O])O[C]1[C]C([C])=O;211.0939:[C]1[C][C]([C]([C])[O])OC1([C])[C]C([C][C][O])=O 338.245709568 CNP0369230 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QJRRHHOUFMWXGC 46.14343101965299 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0369230 0.0014616955814546863
0.6956288445605817 InChI=1S/C20H34O4/c1-11(2)13-10-15(21)20(5,23)17-14-9-12(3)7-6-8-19(4,22)18(24-14)16(13)17/h7,11,13-18,21-23H,6,8-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]1[C][C](C([C])([C]2[C]([C])O[C][C]12)[O])[O];211.0939:[C]1[C][C](C([C])([C]2[C]O[C]([C]12)[C]([C])[O])[O])[O] 338.24570956799994 CNP0056786 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QHEHYMBYICPGHR 45.73622459218433 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0056786 0.001454530896669219
0.6899234672738512 InChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3 908.0;1244.0;1244.0 2 87.0452:C([C])(=[C])C(=O)[O];181.0816:[C][C]C([C])([C]([C])OC(C([C])=[C])=O)[O];211.0939:[C]1[C]C([C])([C]([C]C([C])([C])[C]1[O])O[C]=O)[O] 338.245709568 CNP0287542 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA SARMJLPHTLNPQI 45.36110728787834 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0287542 0.0014341349214076228
0.684248005527658 InChI=1S/C20H34O4/c1-7-14(2)15(21)13-20(24)17(5)10-8-9-16(3,4)19(17,23)12-11-18(20,6)22/h7,22-24H,8-13H2,1-6H3 1044.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C][C]C([C])([C]([C]C(C([C])=[C])=O)[O])[O];211.0939:[C]1[C]C([C])(C([C][C]=O)(C([C])([C])[C]1[O])[O])[O] 338.245709568 CNP0175225 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA TYUIIMQERZUJOC 44.98795687136246 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0175225 0.0014144009873022217
0.6764358894802688 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24) 348.0;1160.0;796.0;908.0 2 87.0452:[C][C][C]C(=O)[O];91.0525:[C](=[C])[C][C]=[C][C][C];105.0692:[C](=[C])[C][C]=[C][C][C]=[C];181.0816:[C]([C])=[C][C][C][C]([C][C][C]C(=O)[O])[O] 338.245709568 CNP0143229 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA GFNYAPAJUNPMGH 44.47432564850927 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0143229 0.0014071959369036024
0.6755094047257683 InChI=1S/C20H34O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12-17,21-23H,8-10H2,1-6H3 1320.0;1244.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];181.0816:C([C])(=[C])[C]1[C]([C]C([C])([C][C][O])O1)[O];211.0939:[C]1([C]C2([C])[C]([C]([C]O2)[O])C([C])([C][O])[C]1)[O] 338.245709568 CNP0339975 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA FSMKXRWRQYROAW 44.41341110313869 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0339975 0.0014279220462084224
0.6727483321236664 InChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3 808.0;1144.0;1592.0 2 87.0452:[C]1([C])[C]([C][O])O1;181.0816:[C]([C])C1([C])[C][C][C](C2([C][O])[C]O2)O1;211.0939:[C]1([C][C](C2([C][O])[C]([C][O])O2)O[C]1[C])[C][C] 338.245709568 CNP0128907 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA XFQYFHPEWOWCKX 44.231876025011175 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0128907 0.0013895554236213496
0.6719345954293586 InChI=1S/C20H34O4/c1-18(2)8-4-9-19(3)16(18)7-10-20(13-24-20)17(19)6-5-14(11-21)15(23)12-22/h5,15-17,21-23H,4,6-13H2,1-3H3 796.0;1156.0;1592.0 2 87.0452:[C](=[C])[C]([C][O])[O];181.0816:[C]([C]=C([C])[C]([C][O])[O])[C]C1([C])[C]O1;211.0939:[C]([C]=C([C][O])[C]([C][O])[O])[C]([C][C])[C]1[C]O1 338.24570956799994 CNP0221839 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA KEUROELNTNNUBA 44.17837444223355 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0221839 0.001394768741521864
0.6532448424241282 InChI=1S/C20H34O4/c1-17(2)8-5-9-18(3)13(17)6-10-19(4)14(18)7-11-20(24-19)15(21)12-23-16(20)22/h13-16,21-22H,5-12H2,1-4H3 1268.0;1156.0;1592.0 2 87.0452:[C]1[C]O[C]([C]1)[O];181.0816:[C]1[C][C]C([C])([C])OC12[C][C]O[C]2[O];211.0939:[C]1[C][C]([C][C])[C]([C])OC12[C]([C]O[C]2[O])[O] 338.245709568 CNP0277797 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA UGHQEFGKNDBDOZ 42.949560042566674 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0277797 0.0013669503681269755
0.6496724435971019 InChI=1S/C20H34O4/c1-18(2)7-5-8-19(3)12(18)6-9-20(4)13(19)10-11(21)14-15(20)17(23)24-16(14)22/h11-17,21-23H,5-10H2,1-4H3 1404.0;1156.0;1592.0 2 87.0452:[C]([C])([C][C][O])[O];181.0816:[C]1[C][C]C([C])([C])[C]2[C]1[C]([O])O[C]2[O];211.0939:[C]1([C][C]([C][C])[C]([C])[C]2[C]1[C]([O])O[C]2[O])[O] 338.245709568 CNP0018563 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA MGKQDSJIMMULNE 42.7146818652695 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0018563 0.0013602743908435885
0.6090934119343285 InChI=1S/C20H34O4/c1-5-17-19(22)16(3)18(24-20(17)23-4)14-12-10-8-6-7-9-11-13-15(2)21/h15,21H,5-14H2,1-4H3 1156.0;348.0 2 87.0452:[c]([C])c(O[C])o;181.0816:[C]([C])c1c(c([C])c([C])oc1O[C])=O 338.24570956799994 CNP0403685 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA SGIFMADMFIWPSQ 40.04669056448564 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0403685 0.001352575735666963
0.604163230424396 InChI=1S/C20H34O4/c1-3-4-6-9-17(21)10-7-5-8-11-18(22)12-16-13-19(23)15-20(14-16)24-2/h13-15,17-18,21-23H,3-12H2,1-2H3 1324.0;348.0 2 87.0452:[c]([c][c]O[C])[O];181.0816:c1([C][C]([C])[O])[c]c([c]c([c]1)O[C])[O] 338.245709568 CNP0262694 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA JTFPNHYBWFZKEX 39.72254085364243 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0262694 0.0013578460847211075
0.6005360005181203 InChI=1S/C20H34O4/c1-7-13(2)14(21)12-15-18(5,23)10-11-20(24)17(3,4)9-8-16(22)19(15,20)6/h7,15-16,22-24H,8-12H2,1-6H3 1244.0;1244.0 2 181.0816:[C]1[C]C([C])([C]([C][C]=O)[C]([C])[C]1[O])[O];211.0939:[C]1[C]C([C])([C]([C][C]=O)C([C])([C][O])[C]1[O])[O] 338.24570956799994 CNP0156442 C20H34O4 181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA WPMWSYYVAMDDNR 39.48405764102392 181.0816_231.8;211.0939_159.8 2 16 1302 1302_CNP0156442 0.001328334479637274
0.5945792080518366 InChI=1S/C20H34O4/c1-16(21)12-10-8-6-4-2-3-5-7-9-11-13-17-14-18(22)15-19(23)20(17)24/h14-16,21-24H,2-13H2,1H3 1772.0;348.0 2 87.0452:[c]([C])c([c][O])[O];181.0816:[C]([C])[C][C]c1[c]c([c]c(c1[O])[O])[O] 338.24570956799994 CNP0212288 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA AAMYMLZZYOONFN 39.09241028451 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0212288 0.0013357716848386607
0.5686216682276143 InChI=1S/C20H34O4/c1-15(2)18-9-7-16(13-21)5-4-6-17(14-22)8-10-19(23)20(3,24)12-11-18/h6-7,9,15,19,21-24H,4-5,8,10-14H2,1-3H3 796.0;1144.0;1144.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]([C]=[C])=[C][C]([C])[C];105.0692:[C]([C]=[C][C])=[C][C]([C])[C];181.0816:[C]([C]=[C][C][O])=[C][C][C]C([C])([C][O])[O] 338.245709568 CNP0177293 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BOMXZTQFKKBKTM 37.38575323521651 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0177293 0.0012883731451411053
0.5669694300512692 InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3 696.0;1256.0;1256.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C]([C])([C])C([C])=[C][C];105.0692:[C][C]C(=[C][C])[C]([C])[C];181.0816:[C]([C])[C]=[C][C](C([C])([C]C([C])=O)[O])[O] 338.245709568 CNP0194604 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA KMGLSHJNTMTELI 37.27712183370981 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0194604 0.0013207006794789427
0.561566606461804 InChI=1S/C20H34O4/c1-18(16(24)11-21)8-5-14-13(10-18)9-15(23)17-19(2,12-22)6-4-7-20(14,17)3/h10,14-17,21-24H,4-9,11-12H2,1-3H3 796.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C];181.0816:[C]1[C][C]C([C][C][O])=[C][C]1[C]([C][O])[O] 338.245709568 CNP0144153 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NEUCUEHDGUFUDL 36.921896838294586 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0144153 0.0012750590264195808
0.5607759906241315 InChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3 796.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])([C])C([C])=[C][C];105.0692:[C][C]C(=[C][C])[C]([C])[C];181.0816:[C]([C][C]=[C][C]([C]([C])[O])[O])C1([C])[C]O1 338.245709568 CNP0121495 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA CTMXVBYCUXIQDP 36.86991540624116 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0121495 0.0012941320915194074
0.5607759906241315 InChI=1S/C20H34O4/c1-14-7-6-11-19(4,23)17(22)13-15-10-12-20(5,16(21)9-8-14)24-18(15,2)3/h7,13,16-17,21-23H,6,8-12H2,1-5H3 796.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])=C([C])[C][C][C];105.0692:[C]([C][C][C][C])=C([C])[C];181.0816:[C]1[C]C(=[C][C][O])[C]([C])OC1([C])[C][O] 338.24570956799994 CNP0435940 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XVICIIWMTMIZEG 36.86991540624116 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0435940 0.0013057237827322433
0.5567923767514359 InChI=1S/C20H34O4/c1-14(2)20-11-10-19(4,24-20)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)23/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3 1056.0;1144.0;1144.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C][C]=[C])C([C])=[C];105.0692:[C]([C][C]=[C][C])C([C])=[C];181.0816:[C]1[C]C([C])([C][O])O[C]1[C]([C]=[C][C])[O] 338.245709568 CNP0304383 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LGBUEBUOUSRCGF 36.60800065070046 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0304383 0.0013056466463912005
0.5567923767514359 InChI=1S/C20H34O4/c1-14(2)20(23)11-10-19(4)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)24-19/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3 1056.0;1144.0;1144.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C][C]=[C])C([C])=[C];105.0692:[C]([C][C]=[C][C])C([C])=[C];181.0816:[C]1[C]C([C])([C][O])O[C]([C]=[C][C])[C]1[O] 338.245709568 CNP0430663 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA KDPFNEAIIBJHRZ 36.60800065070046 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0430663 0.0013139316421486168
0.5535519735830392 InChI=1S/C20H34O4/c1-7-18(5,21)12-13-20(22)14(2)8-9-16-15(17(3,4)24-23)10-11-19(16,20)6/h7,10,14,16,21-23H,1,8-9,11-13H2,2-6H3 960.0;1244.0;1244.0;1244.0 2 87.0452:C([C])([C])([C])O[O];91.0525:[C]1[C]=[C][C]([C])[C]1[C];105.0692:[C]([C])[C]1[C]=[C][C][C]1[C];181.0816:[C]1[C]=C([C]C1([C])[C][O])C([C])([C])O[O] 338.245709568 CNP0277901 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UZFSKYTVNZVLCY 36.394950533187526 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0277901 0.0012615901230060042
0.5489466991479531 InChI=1S/C20H34O4/c1-15-7-6-10-18(4,23)11-13-20(17(2,3)22)14-12-19(5,24-20)16(21)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3 1056.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])=C([C])[C][C][C];105.0692:[C]([C][C])=C([C])[C][C][C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0431899 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NHPVMARSLOZVAR 36.09216282172511 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0431899 0.0012988603543038673
0.5457820945508233 InChI=1S/C20H34O4/c1-15-7-6-10-18(4,22)11-13-20(23,17(2,3)21)14-12-19(5)16(24-19)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3 796.0;1520.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];105.0692:[C]([C][C][C]([C])[C])=[C][C];181.0816:[C](=[C][C]([C])[O])[C]([C][C]C1([C])[C]O1)[O] 338.245709568 CNP0432184 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NZAOFLDYDBJCSL 35.88409631078102 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0432184 0.001289609804484188
0.5364128411295678 InChI=1S/C20H34O4/c1-14-6-5-7-15(2)12-17-16(19(3,23)13-21)10-11-20(4,24-17)18(22)9-8-14/h6,12,16-18,21-23H,5,7-11,13H2,1-4H3 796.0;1244.0;1244.0;1508.0 2 87.0452:C([C])([C][O])([C])[O];91.0525:[C]([C][C]C([C])=[C])=[C];105.0692:[C]([C][C]C([C])=[C])=[C][C];181.0816:[C]1[C][C]([C]([C])OC1([C])[C][O])[C]([C])[O] 338.24570956799994 CNP0371391 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA IBNRCTPMMFYWEA 35.26808637662379 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0371391 0.0013028555209047311
0.5197241476970089 InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C])[C][C];181.0816:[C]([C]=[C][C][C]([C])[C][O])[C][C]C(=O)[O] 338.245709568 CNP0347651 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YRFLKMLJQWGIIZ 34.17083769731727 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0347651 0.0012468824287910699
0.5183655024478 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24) 348.0;712.0 2 87.0452:[C][C][C]C(=O)[O];181.0816:[C](=[C][C])[C]=[C][C]([C][C][C]C(=O)[O])[O] 338.245709568 CNP0319058 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+ UHFFFAOYSA NGTXCORNXNELNU 34.08150945173801 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0319058 0.0012552117995347466
0.518189156805328 InChI=1S/C20H34O4/c1-13(10-18(23)24)6-7-15-14(2)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C][C]([C])[C])[C][C]=[C];181.0816:[C]([C][C][C]C(=O)[O])[C]C(=[C])[C]([C])[O] 338.245709568 CNP0168706 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA WYQVWOXROIDTRG 34.06991507353903 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0168706 0.0012387651766076885
0.518189156805328 InChI=1S/C20H34O4/c1-12(10-18(23)24)6-7-14-13(2)15(21)11-16-19(3,4)17(22)8-9-20(14,16)5/h12,14-17,21-22H,2,6-11H2,1,3-5H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C][C]([C])[C])[C][C]=[C];181.0816:[C]([C][C][C]C(=O)[O])[C]C(=[C])[C]([C])[O] 338.245709568 CNP0223878 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LDFXVMMUPFCSSW 34.06991507353903 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0223878 0.0012387651766076885
0.5045604251059164 InChI=1S/C20H34O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,15,17,22-23H,1,9-10,12-14H2,2-6H3 696.0;908.0;1160.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C](=[C])[C]([C])[C][C]=[C];181.0816:[C]1[C][C](C([C])([C][C]=O)[O])OC1([C])[C] 338.245709568 CNP0223732 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA QETAPCQZVILDST 33.17385284324917 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0223732 0.0012696019547809095
0.493351678762129 InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]1[C]C(=[C])[C][C][C]1;211.0939:[C]1[C][C](C([C])([C][C]2[C][C][C]([C]1[O])O2)[O])[O] 338.245709568 CNP0306343 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA BEAXQAULPSVWQY 32.43689987733225 87.0452_239.8;91.0525_263.7;211.0939_159.8 3 16 1302 1302_CNP0306343 0.0012335137199825299
0.493351678762129 InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]1[C]=C([C])[C][C][C]1;211.0939:[C]1[C][C](C([C])([C][C]2[C][C][C]([C]1[O])O2)[O])[O] 338.245709568 CNP0314869 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA DTXAQQMHPCOLBL 32.43689987733225 87.0452_239.8;91.0525_263.7;211.0939_159.8 3 16 1302 1302_CNP0314869 0.001257101045113497
0.4783723375328583 InChI=1S/C20H34O4/c1-5-20(13-22)10-7-15-18(3)9-6-8-17(2,12-21)16(18)14(23)11-19(15,4)24-20/h5,14-16,21-23H,1,6-13H2,2-4H3 708.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];105.0692:[C]1[C][C][C]([C])[C][C]1[C];181.0816:[C](=[C])C1([C][C][C][C]([C][C][O])O1)[C][O] 338.245709568 CNP0230652 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PBTFJUXOLJJSAW 31.45203773416213 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0230652 0.0012171995473816948
0.4775339337456948 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24) 348.0;908.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C]=[C][C][C]([C][C])[O])[C][C]C(=O)[O] 338.245709568 CNP0260717 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA DCJBINATHQHPKO 31.39691433867833 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0260717 0.0012056662757533741
0.4745244015159615 InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];181.0816:[C]1[C][C]C(=[C][C]1[C]([C][O])[O])[C]([C])[O] 338.245709568 CNP0274939 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BIPACBIPISLDRK 31.19904353005272 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0274939 0.0011901618517788828
0.4729894106242804 InChI=1S/C20H34O4/c1-12-10-15(21)17-14(19(3,4)24)7-9-20(17,5)8-6-13(2)18(23)16(22)11-12/h6,8,11,13-18,21-24H,7,9-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];105.0692:[C](=[C])C1([C])[C][C][C][C]1;181.0816:[C]=[C][C]([C])[C]([C]([C]=[C][C][C][O])[O])[O] 338.24570956799994 CNP0267780 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LDJDRVCYABHRAX 31.09812090627448 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0267780 0.0011898351124193759
0.4713773786249763 InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3 908.0;796.0 2 87.0452:[C][C]C(=O)O[C];211.0939:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C][C]=O 338.245709568 CNP0327661 C20H34O4 87.0452:[C4H4O2+2H]+H+;211.0939:[C11H16O4-H]+ UHFFFAOYSA XTEWMCMHZLQNIR 30.99213298161254 87.0452_239.8;211.0939_159.8 2 16 1302 1302_CNP0327661 0.0012127407580680692
0.4665631637682975 InChI=1S/C20H34O4/c1-13(2)14-5-9-19(4)17(24-19)7-10-20(23,12-21)15-6-8-18(3,22)16(15)11-14/h11,13,15-17,21-23H,5-10,12H2,1-4H3 796.0;1520.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];91.0525:[C]1[C][C][C]([C])[C]1[C];181.0816:[C]1[C][C]([C]([C]=[C])C1([C])[O])[C]([C][O])[O] 338.245709568 CNP0429417 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA HCLCQOZRZCPWRE 30.675607849508243 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0429417 0.0012082002791842588
0.4662511628729739 InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3 1044.0;1156.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C](=[C]C([C])=[C][C])[C];181.0816:[C](=[C]C([C])=[C])[C]C([C])([C]([C][O])[O])[O] 338.245709568 CNP0210591 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA RMAJUEUHZWCNQM 30.655094405977167 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0210591 0.001192113832695247
0.4662511628729739 InChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3 1044.0;1156.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C](=[C])[C]([C])[C]=[C][C];181.0816:[C]=[C][C]1[C]([C])[C][C]([C](C1([C])[O])[O])[O] 338.245709568 CNP0425205 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA MHBIPUOMMSRZKQ 30.655094405977167 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0425205 0.0011878529722568094
0.4592423816198594 InChI=1S/C20H34O4/c1-7-20(6,23)13-9-12-17(11-8-10-16(2)3)15-24-18(21)14-19(4,5)22/h7,10,12,22-23H,1,8-9,11,13-15H2,2-6H3 708.0;796.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C])C([C])([C][C][C]=[C][C]O[C]=O)[O] 338.24570956799994 CNP0173312 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA AKCWKACKPGSALW 30.19428086148934 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0173312 0.0012202727417398895
0.4585485308895326 InChI=1S/C20H34O4/c1-7-19(5,22)9-8-15-13(2)16(24-23)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,14,16-17,21-23H,1,8-12H2,2-6H3 960.0;1520.0;1244.0 2 87.0452:[C]([C])[C]([C])O[O];91.0525:[C](=[C])[C]([C])[C][C][C];181.0816:[C](=[C])C([C])([C][C][C]=[C][C]([C])O[O])[O] 338.245709568 CNP0163184 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA SKWLGLDXYGYAGM 30.14866154440118 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0163184 0.001171045271810922
0.4547338722921191 InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,22)9-5-6-16(14-21)7-8-17(24-20)19(4,23)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1056.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C]O1)[O] 338.245709568 CNP0132769 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BJGJGOQXXKYGPK 29.897855264992195 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0132769 0.0012108224633392835
0.4547338722921191 InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-21)7-8-17(22)19(4,24-20)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1056.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0217721 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA TZSLUUFHOBWCSG 29.897855264992195 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0217721 0.0012042552141052444
0.4546418771339002 InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(2)6-8-16-19(15,3)11-9-17(22)20(16,4)18(23)24/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24) 1256.0;1244.0;1244.0 2 87.0452:[C]([C])([C])C(=O)[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1;181.0816:[C]1[C][C](C([C])([C]C1([C])[C])C(=O)[O])[O] 338.24570956799994 CNP0246756 C20H34O4 87.0452:[C4H4O2+2H]+H+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XQHSNLWCJZCSBW 29.891806764774596 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0246756 0.001176768179752992
0.449974229105653 InChI=1S/C20H34O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,13-14,16-17H,6,8-12H2,1-5H3,(H,21,22)(H,23,24) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];211.0939:[C]([C][C][C]C(=O)[O])[C][C]([C])[C][C]C(=O)[O] 338.24570956799994 CNP0292319 C20H34O4 87.0452:[C4H7O2]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QKZYNFSEZUMMQT 29.58491811257669 87.0452_239.8;211.0939_159.8 2 16 1302 1302_CNP0292319 0.001174703003746904
0.4264878457662928 InChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24) 1639.0;796.0 2 87.0452:C(=[C])([C][O])[C][O];181.0816:[C]1[C]=C([C]([C][C]1[C]([C])[C])[O])C(=O)[O] 338.24570956799994 CNP0246670 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA WPEHANBMYIXAGR 28.040734728482477 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0246670 0.001161864249351462
0.4256465863029325 InChI=1S/C20H34O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h11,14-16,21,24H,6-10,12H2,1-5H3,(H,22,23) 448.0;1156.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C]C([C])=[C]C(=O)[O])[C]C([C])([C])[O] 338.245709568 CNP0107827 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA ZHIYNJZBJDWRKG 27.985423577920777 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0107827 0.0011515857785971667
0.4163047127813261 InChI=1S/C20H34O4/c1-12(2)9-17(22)24-16-10-14(5)15(21)11-19(6)7-8-20(23,13(3)4)18(16)19/h12-13,15-16,18,21,23H,5,7-11H2,1-4,6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:C1(=[C])[C][C]([C][C]([C])[C][C]1[O])O[C]=O 338.245709568 CNP0204087 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA CRXFVRRPHNCEQF 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0204087 0.0012002576529311297
0.4163047127813261 InChI=1S/C20H34O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h11-12,14-17,21,23H,7-10H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:C=1([C])[C][C]([C][C]([C])[C]([C]1)[O])O[C]=O 338.245709568 CNP0219861 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA XLCQGSUVMCFKPZ 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0219861 0.0012120261068075296
0.4163047127813261 InChI=1S/C20H34O4/c1-12(2)9-16(21)23-14-10-19(6)15(24-19)11-18(5)7-8-20(22,13(3)4)17(14)18/h12-15,17,22H,7-11H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]1([C]C2([C])[C]([C][C]([C])[C]1)O2)O[C]=O 338.245709568 CNP0322307 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA UGZZUIVLQIFCMS 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0322307 0.0011767895301823214
0.4163047127813261 InChI=1S/C20H34O4/c1-13(2)11-16(21)24-15-12-19(6,22)9-7-18(5)8-10-20(23,14(3)4)17(15)18/h7,9,13-15,17,22-23H,8,10-12H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]1=[C][C]([C])[C][C]([C]C1([C])[O])O[C]=O 338.245709568 CNP0331471 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA JIUCSCUHUPVISQ 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0331471 0.0011965375826355352
0.415442389623546 InChI=1S/C20H34O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23) 448.0;1244.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C][C])[O] 338.245709568 CNP0173847 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YSIVERHSGIJYEX 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0173847 0.001139107862747618
0.415442389623546 InChI=1S/C20H34O4/c1-14(12-17(22)23)6-7-16-19(3)10-5-9-18(2,13-21)15(19)8-11-20(16,4)24/h12,15-16,21,24H,5-11,13H2,1-4H3,(H,22,23) 448.0;1244.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C][C])[O] 338.245709568 CNP0178038 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA IYSBWLRXTOIYFZ 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0178038 0.001139107862747618
0.415442389623546 InChI=1S/C20H34O4/c1-18(14-21)9-4-10-19(2)16(18)7-11-20(3,22)17(19)6-5-15-8-12-23-24-13-15/h8,16-17,21-22H,4-7,9-14H2,1-3H3 448.0;1244.0 2 87.0452:[C]1[C]=[C][C]OO1;181.0816:[C]([C]C1=[C][C]OO[C]1)[C][C]([C][C])[O] 338.245709568 CNP0202549 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PCIRZCVYFQHVCY 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0202549 0.0011237605497680914
0.4038249776852566 InChI=1S/C20H34O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h16-17,21,23-24H,6-12H2,1-5H3 696.0;1144.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]([C][C]=C([C])C([C])=O)C([C])([C][O])[O] 338.245709568 CNP0325956 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+ UHFFFAOYSA SNGDHFKKFHLHNH 26.550695848464397 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0325956 0.001136559198154926
0.3960183017381867 InChI=1S/C20H34O4/c1-8-11(2)16-19(6,13(4)21)15-12(3)9-18(5,23)10-14(15)17(22)20(16,7)24/h11-12,14-16,23-24H,8-10H2,1-7H3 1144.0;1044.0 2 87.0452:C([C])([C])([C]=O)[O];181.0816:C([C])(C1([C])[C][C]C(C([C])([C]1)[O])=O)=O 338.245709568 CNP0220845 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA BXYJNGPPYVDNSK 26.03742230147809 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0220845 0.001120073153968388
0.3921406451055756 InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3 696.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C]O1)[O] 338.245709568 CNP0131681 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA DOZZYPQKQILXDE 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0131681 0.0011572959716199512
0.3921406451055756 InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,23)13-16(21)12-15(3)6-7-17(22)19(5,24-20)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3 696.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0131685 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA TYJFOJHXLQVEJU 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0131685 0.0011512216050153375
0.3921406451055756 InChI=1S/C20H34O4/c1-14(8-11-21)6-7-15-19(3)10-5-9-18(2,13-22)16(19)12-17(23)20(15,4)24/h8,15-16,21-22,24H,5-7,9-13H2,1-4H3 696.0;1244.0 2 87.0452:C([C])([C]([C])[O])=O;181.0816:[C]([C][C]=[C][C][O])[C]C([C])(C([C])=O)[O] 338.24570956799994 CNP0138952 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA WZVREYXKNGNMNA 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0138952 0.0011244323812061136
0.3921406451055756 InChI=1S/C20H34O4/c1-6-20(5,24)17(23)10-14-13(2)15(22)11-16-18(3,12-21)8-7-9-19(14,16)4/h6,14-17,21-24H,1-2,7-12H2,3-5H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];181.0816:[C](=[C])[C]([C]([C][C]C(=[C])[C]([C])[O])[O])[O] 338.245709568 CNP0302103 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA CYJDHAXSZJABJA 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0302103 0.001101987678424198
0.3921406451055756 InChI=1S/C20H34O4/c1-7-19(5,22)9-8-15-13(2)16(24-23)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,14-17,21-23H,1-2,8-12H2,3-6H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];181.0816:C1(=[C])[C]C([C])([C][C][O])[C][C][C]1O[O] 338.245709568 CNP0328327 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA OIPBTHJGRDOPMR 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0328327 0.0010975649473031282
0.3913301325870157 InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23) 708.0;1244.0 2 87.0452:C([C][C][C])(=O)[O];181.0816:[C]1[C][C]C([C])([C][C])O[C]1[C]C(=O)[O] 338.245709568 CNP0182702 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XBLJAVLLTSKQKX 25.72918442592026 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0182702 0.0011302621406823628
0.3913301325870157 InChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23) 708.0;1244.0 2 87.0452:C([C][C][C])(=O)[O];181.0816:[C]1[C][C]C([C])([C][C])O[C]1[C]C(=O)[O] 338.245709568 CNP0226237 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA VUGGKUMCQFGQDJ 25.72918442592026 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0226237 0.0011302621406823628
0.3862541837980349 InChI=1S/C20H34O4/c1-13(8-11-21)6-7-15-14(18(23)24)12-16(22)17-19(2,3)9-5-10-20(15,17)4/h12-13,15-17,21-22H,5-11H2,1-4H3,(H,23,24) 1508.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:C1(=[C][C]([C]C([C])([C])[C]1[C])[O])C(=O)[O] 338.24570956799994 CNP0119537 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA DWSLSQNKRUODOY 25.39545080396572 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0119537 0.0011209181319303907
0.3859472056784378 InChI=1S/C20H34O4/c1-17(2,23)20(24)9-6-14-13(11-20)15(22)10-16-18(3,12-21)7-5-8-19(14,16)4/h11,14-16,21-24H,5-10,12H2,1-4H3 796.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]1[C][C]C(=[C]C1([C]([C])[O])[O])[C]([C])[O] 338.24570956799994 CNP0299186 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YDGALDXSZGMRLF 25.375267598032607 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0299186 0.0011044645866227793
0.3859472056784378 InChI=1S/C20H34O4/c1-17(2)14-6-5-13-11-18(3,16(23)12-21)9-10-20(13,24)19(14,4)8-7-15(17)22/h11,14-16,21-24H,5-10,12H2,1-4H3 796.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];181.0816:[C][C]C1=[C][C]([C][C][C]1[O])[C]([C][O])[O] 338.245709568 CNP0307440 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PHRLIXFEBORQQV 25.375267598032607 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0307440 0.0011067416134552532
0.3805818065579776 InChI=1S/C20H34O4/c1-13(8-11-21)6-7-14-17(18(23)24)15(22)12-16-19(2,3)9-5-10-20(14,16)4/h13,15-16,21-22H,5-12H2,1-4H3,(H,23,24) 1803.0;1044.0 2 87.0452:[C]([C])([C][C][O])[O];181.0816:C1([C])=C([C]([C][C]C1([C])[C])[O])C(=O)[O] 338.24570956799994 CNP0156828 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA RKAPARDPGINYIT 25.02250318764493 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0156828 0.0011194178576658083
0.3741179142022595 InChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3 1056.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]([C][C]=[C][C]([C]C1([C])[C]O1)[O])[C][O] 338.245709568 CNP0077722 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA SMDIJQJOQYXYQB 24.59751501351656 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0077722 0.001134065776202646
0.3741179142022595 InChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3 1056.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]12[C][C]OC1([C])[C]([C]([C][C]2[C])[O])[O] 338.245709568 CNP0096671 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UNORIIWPFZFSEC 24.59751501351656 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0096671 0.0011125441856055108
0.3683222827042106 InChI=1S/C20H34O4/c1-13(2)19(23)11-6-12-20(24)15(19)8-7-14-17(3,16(21)22)9-5-10-18(14,20)4/h13-15,23-24H,5-12H2,1-4H3,(H,21,22) 696.0;1492.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:[C]1[C][C]([C]([C])C(=O)[O])[C]([C])[C]([C]1)[O] 338.245709568 CNP0118840 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA KWAJHVRAGSUICW 24.216463672818143 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0118840 0.0010919538482927495
0.3639794725398373 InChI=1S/C20H34O4/c1-6-16(4)10-11-19(23)17(5)9-7-8-15(2,3)20(17,24)14(21)12-18(19,22)13-16/h6,14,21-24H,1,7-13H2,2-5H3 1392.0;1244.0 2 87.0452:[C]([C][C]([C])[O])[O];181.0816:[C](=[C])[C]1[C][C][C](C([C][C][O])([C]1)[O])[O] 338.24570956799994 CNP0231717 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BIHBNHSOYQGDNK 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0231717 0.001074777667965176
0.3639794725398373 InChI=1S/C20H34O4/c1-17(2)12-5-8-20-11-19(4,16(10-21)24-20)15(23)9-13(20)18(12,3)7-6-14(17)22/h12-16,21-23H,5-11H2,1-4H3 1392.0;1244.0 2 87.0452:[C]([C][O])O[C][C];181.0816:[C]([C])C12[C][C]([C]([C][C]1)[O])[C]([C][O])O2 338.245709568 CNP0294002 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA VZEWPRRAMBSLHN 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0294002 0.0010868498303985914
0.3639794725398373 InChI=1S/C20H34O4/c1-16(2)10-13(21)11-17(3)14(16)7-15(22)20(24)9-12-8-19(17,20)6-5-18(12,4)23/h12-15,21-24H,5-11H2,1-4H3 1392.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]1[C][C]([C]2[C][C]1C([C]2)([C]([C])[O])[O])[O] 338.245709568 CNP0338153 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UICCWCWMTBQVAX 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0338153 0.0010656546592168676
0.363685053846181 InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3 1404.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]([C]=[C][C]1[C][C]C([C])([C][O])O1)[C][O] 338.245709568 CNP0205784 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NQFSVTNYDHJLAT 23.91157502106855 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0205784 0.0011319316632383435
0.3612796036037246 InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24) 1508.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C][C][C][C][O])[C]C(=[C][C])C(=O)[O] 338.24570956799994 CNP0303003 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XEDCLIOKVSOTJJ 23.753421411719867 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0303003 0.0010976361143710653
0.3601270411402148 InChI=1S/C20H34O4/c1-14-15(23)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h12,14-15,21-23H,5-11,13H2,1-4H3 808.0;1508.0 2 87.0452:[C]([C][C][C][O])[O];181.0816:[C]1[C][C]([C][C][O])O[C]1[C]([C])[C]([C])[O] 338.24570956799994 CNP0127799 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA ZVANSROSLWBTEC 23.67764270285839 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0127799 0.0011220300804912927
0.3594925627127203 InChI=1S/C20H34O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-16,21-22H,5-12H2,1-4H3 708.0;1592.0 2 87.0452:[C]1([C][C][C]O1)[O];181.0816:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C]([C])[C] 338.245709568 CNP0124236 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA HKDUSDYDTPLGBQ 23.635926997585823 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0124236 0.0010843031341287352
0.3594925627127203 InChI=1S/C20H34O4/c1-13-12-14(21)15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)10-11-23-16(19)22/h13-16,21-22H,5-12H2,1-4H3 708.0;1592.0 2 87.0452:[C]1[C][C][C]([O])O1;181.0816:[C]1[C]C2([C][C]O[C]2[O])O[C]1[C]([C])[C] 338.245709568 CNP0248080 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UWPOHPPAFURVAJ 23.635926997585823 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0248080 0.0010841549332778542
0.35876661066882 InChI=1S/C20H34O4/c1-14(9-12-21)7-10-19(3)15(2)8-11-20(13-22)16(18(23)24)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24) 796.0 2 181.0816:[C]=1[C][C][C]C([C][C])([C][O])C1C(=O)[O] 338.24570956799994 CNP0298274 C20H34O4 181.0816:[C10H14O3-H]+ UHFFFAOYSA OJYNMAREYBQEPO 23.588197082441276 181.0816_231.8 1 16 1302 1302_CNP0298274 0.001097984907372994
0.3391945459580829 InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24) 348.0;1160.0;796.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C]=[C])[C];105.0692:[C]([C]=[C][C][C]=[C])[C]=[C] 338.245709568 CNP0209839 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+ UHFFFAOYSA SYAWGTIVOGUZMM 22.301372428255902 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0209839 0.0010759527519964508
0.3304854431031689 InChI=1S/C20H34O4/c1-14-5-4-6-17-19(3,9-7-16(12-22)8-10-21)15(2)11-18(24)20(14,17)13-23/h5,8,15,17-18,21-24H,4,6-7,9-13H2,1-3H3 348.0;1044.0;1056.0 2 87.0452:[C]([C]=[C][C][O])[O];91.0525:[C]=1[C][C][C][C]C1[C];105.0692:[C]=1[C][C][C][C]([C])C1[C] 338.24570956799994 CNP0273715 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H7]+;105.0692:[C8H9]+ UHFFFAOYSA NJLSXRXWVWUJTF 21.72876609186916 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0273715 0.0010479628313333608
0.3159119910068752 InChI=1S/C20H34O4/c1-13-6-8-17-19(3,10-9-18(24)20(17,4)12-22)15(13)7-5-14(2)16(23)11-21/h15-18,21-24H,1-2,5-12H2,3-4H3 348.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];91.0525:[C]([C][C]=[C])[C][C]=[C];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.245709568 CNP0252836 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA GLRQCZGXPULESM 20.77059035868695 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0252836 0.0010258630868240442
0.3117180197226326 InChI=1S/C20H34O4/c1-5-18(22)20(24)13-11-9-7-6-8-10-12-19(23)16(3)14-15(2)17(4)21/h6-11,14-15,17-24H,5,12-13H2,1-4H3 796.0;796.0;796.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C](=[C][C]=[C])[C]=[C][C];105.0692:[C](=[C][C]=[C][C])[C]=[C][C] 338.24570956799994 CNP0181596 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA GOELIYKZTRQWFB 20.494845018209503 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0181596 0.0010333986759814325
0.2993317983341907 InChI=1S/C20H34O4/c21-15-18(14-20(23)24)10-8-6-4-2-1-3-5-7-9-17-11-12-19(13-17)16-22/h8,10,13,17-18,21-22H,1-7,9,11-12,14-16H2,(H,23,24) 808.0;896.0;896.0 2 87.0452:[C]([C]C(=O)[O])[C];91.0525:[C]([C])[C]1[C][C][C]=[C]1;105.0692:[C]([C])[C][C]1[C][C][C]=[C]1 338.24570956799994 CNP0098055 C20H34O4 87.0452:[C4H5O2+H]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA KFPSXIUIQQIXCJ 19.680475390354083 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0098055 0.0010304066303405991
0.2769056842529655 InChI=1S/C20H34O4/c1-14-7-6-8-15(2)17(23-22)11-12-20(5)18(21)13-16(10-9-14)19(3,4)24-20/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3 696.0;1244.0;1244.0 2 87.0452:C(=[C])([C])[C]O[O];91.0525:[C]([C][C][C]=[C])=[C][C];105.0692:[C]([C][C][C]=[C])=[C][C][C] 338.245709568 CNP0293856 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA VHUGCUUHUCYKNJ 18.206002618891056 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0293856 0.0010117337136074074
0.2707122448258277 InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0160243 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA NRYNTARIOIRWAB 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0160243 0.0009922425507375055
0.2707122448258277 InChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][C][O])[C][O];91.0525:[C]1[C][C]C(=[C])[C]1[C];105.0692:[C]1[C][C]C(=[C][C])[C]1[C] 338.245709568 CNP0255036 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA ZRHLUTXOIYNCOW 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0255036 0.0009917770474038253
0.2707122448258277 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h10,14-17,21-24H,4-9,11-12H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0326695 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA MXHRQWXLVXRIMG 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0326695 0.0009899740875236145
0.2707122448258277 InChI=1S/C20H34O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9,13-17,21-24H,5-8,10-11H2,1-4H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0351397 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA BOHSTQDZSQRESD 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0351397 0.0009910779440676983
0.2634585672839543 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h4,14-17,21-24H,5-12H2,1-3H3 796.0;1492.0;1244.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C][C]C(=[C])[C][C]1[C] 338.245709568 CNP0274967 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA SMWFFXGYNIDWPX 17.32188119893963 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0274967 0.0009819706839110066
0.2634585672839543 InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h4,14-17,21-24H,5-12H2,1-3H3 796.0;1492.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C][C]C(=[C])[C][C]1[C] 338.245709568 CNP0346265 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA FPVDNQSURCZWLC 17.32188119893963 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0346265 0.0009827895417606472
0.2449497526898156 InChI=1S/C20H34O4/c1-18(2)15-5-4-13-10-20(12-22,17(24)11-21)9-6-14(13)19(15,3)8-7-16(18)23/h4,14-17,21-24H,5-12H2,1-3H3 1044.0;1492.0;1492.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C]=[C][C]([C])[C]([C])[C]1 338.245709568 CNP0205831 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA AQFDLPKDGJJOGK 16.104963142950503 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0205831 0.000965000180934508
0.2429932201533159 InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24) 1856.0;1244.0;1144.0 2 87.0452:C([C][C][C])(=O)[O];91.0525:[C]=1[C][C][C][C]([C])[C]1;105.0692:[C]=1[C][C][C]C([C])([C])[C]1 338.24570956799994 CNP0357124 C20H34O4 87.0452:[C4H4O2+2H]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+ UHFFFAOYSA BIRYTQFFNQPJBQ 15.976324987401062 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0357124 0.0009802902778055804
0.241849785465561 InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24) 348.0;896.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C]=[C][C][C][C])[C]=[C] 338.245709568 CNP0279836 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA LRPPQRCHCPFBPE 15.90114641179342 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0279836 0.000975884798431723
0.241849785465561 InChI=1S/C20H34O4/c1-17(2)6-3-7-18(14-22)8-4-9-19(15-23)10-5-11-20(16-24)12-13-21/h6,8,10,12,21-24H,3-5,7,9,11,13-16H2,1-2H3 348.0;896.0 2 87.0452:[C]([C]=[C][C][O])[O];105.0692:[C]([C][C][C]=[C])=C([C])[C] 338.245709568 CNP0311274 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA MWFNTTCPIZHSQH 15.90114641179342 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0311274 0.0009548284931162974
0.2308314938790957 InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3 348.0;1144.0 2 87.0452:[C]([C]=[C][C][O])[O];105.0692:[C]=1[C][C][C][C][C]C1[C] 338.245709568 CNP0149267 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H10-H]+ UHFFFAOYSA FCKGLSONUYBLLE 15.176715470550494 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0149267 0.0009511848750493283
0.2273347951693516 InChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]=1[C][C]([C])[C]([C])[C][C]1 338.24570956799994 CNP0123280 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA CPESDJXXAPDHHT 14.946814426666837 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0123280 0.000963253142188465
0.2273347951693516 InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]1[C]=C([C])[C][C]([C])[C]1 338.245709568 CNP0288010 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA OFZLWKQJQGKQGV 14.946814426666837 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0288010 0.0009623838732371737
0.1883284884154419 InChI=1S/C20H34O4/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h14-15,17,21,23-24H,1,6-12H2,2-5H3 696.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.24570956799994 CNP0156245 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA HJEKXLRWHIPFOH 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0156245 0.0009160228786007118
0.1883284884154419 InChI=1S/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24) 696.0;1244.0 2 87.0452:[C]([C])([C])C(=O)[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.24570956799994 CNP0274260 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+ UHFFFAOYSA NMJFUGHUXVDUIU 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0274260 0.000917038978894396
0.1883284884154419 InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];105.0692:[C]=[C][C][C]([C])[C]1[C][C]1 338.245709568 CNP0395897 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+ UHFFFAOYSA QVXHUQXNTXETOI 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0395897 0.000919896180711781
0.1851887964847452 InChI=1S/C20H34O4/c1-17(15(24)10-21)8-12-4-7-20-11-18(20,2)6-5-13(22)16(20)19(12,3)14(23)9-17/h12-16,21-24H,4-11H2,1-3H3 796.0;1156.0 2 87.0452:[C]([C][O])([C][C])[O];105.0692:[C]1[C][C][C][C]2[C]C12[C] 338.24570956799994 CNP0305506 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA RXWMYTIDWXVBLG 12.17579813461141 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0305506 0.0008913417664106678
0.1846361581628886 InChI=1S/C20H34O4/c1-14(2)5-4-6-15(11-21)16-7-9-19(3)13-20(24,17(16)12-22)10-8-18(19)23/h4-6,14,16-18,21-24H,7-13H2,1-3H3 1044.0;908.0 2 87.0452:[C]([C][O])[C]([C])[O];105.0692:[C](=[C][C]=[C][C])[C]([C])[C] 338.24570956799994 CNP0216383 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA SQOSIRPMZMWBHD 12.139463254877308 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0216383 0.0009118547088697375
0.1846361581628886 InChI=1S/C20H34O4/c1-14(2)5-4-6-15(11-21)16-7-9-19(3)13-20(24,17(16)12-22)10-8-18(19)23/h5-6,16-18,21-24H,4,7-13H2,1-3H3 1044.0;908.0 2 87.0452:[C]([C][O])[C]([C])[O];105.0692:[C]([C][C]=[C][C])=C([C])[C] 338.24570956799994 CNP0221938 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA ZYMMUFSCBCLCRW 12.139463254877308 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0221938 0.0009108125573498495
0.1750070734270893 InChI=1S/C20H34O4/c1-18(2)13-6-5-12-10-19(3,16(23)11-21)7-8-20(12,4)14(13)9-15(22)17(18)24/h6,12,14-17,21-24H,5,7-11H2,1-4H3 796.0;1492.0 2 87.0452:[C]([C][O])([C][C])[O];105.0692:[C]=1[C][C]C([C])([C])[C][C]1 338.24570956799994 CNP0115422 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA QPLXPTUEQLEOGR 11.506369924235042 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0115422 0.0008977696930385072
0.1750070734270893 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-9-19(2)13(10-18)4-5-15-14(19)6-7-16(23)20(15,3)12-22/h5,13-14,16-17,21-24H,4,6-12H2,1-3H3 796.0;1492.0 2 87.0452:[C]([C])([C][O])[C][O];105.0692:[C]=1[C][C]C([C])([C])[C][C]1 338.24570956799994 CNP0165977 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA LPKFXUXEIDWKHQ 11.506369924235042 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0165977 0.0008967010271531942
0.1707542099553802 InChI=1S/C20H34O4/c1-13(7-8-21)5-6-16-14(2)17(24)9-18-19(3,12-22)10-15(23)11-20(16,18)4/h7,15-18,21-24H,2,5-6,8-12H2,1,3-4H3 1044.0;1244.0 2 87.0452:[C]([C][C][C][O])[O];105.0692:[C]([C]C([C])=[C])[C][C]=[C] 338.245709568 CNP0293475 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA LCWHTWNKEOSQBZ 11.226752538580408 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0293475 0.0008944839820066652
0.1643279630993972 InChI=1S/C20H34O4/c1-15(2)20(23)12-10-18(3,22)9-5-6-16-7-8-17(21)19(4,11-13-20)24-14-16/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1044.0;1520.0 2 87.0452:[C]([C])([C][O])O[C];91.0525:[C][C][C][C]([C])[C]=[C] 338.245709568 CNP0222855 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+ UHFFFAOYSA NNWLEZMZGZVHIF 10.804239481814172 87.0452_239.8;91.0525_263.7 2 16 1302 1302_CNP0222855 0.0009289091398901974
0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0049118 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ZMZNVSWCIRFLBV 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0049118 0.0008924641966234502
0.140292590223509 InChI=1S/C20H34O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h13-16H,5-12H2,1-4H3,(H,21,22)(H,23,24) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0099362 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NDZGOTBFXVTQGP 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0099362 0.0008698344602675802
0.140292590223509 InChI=1S/C20H34O4/c1-4-5-10-13-18(21)16(2)17(3)19(22)14-11-8-6-7-9-12-15-20(23)24/h4-15H2,1-3H3,(H,23,24) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0130513 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA WXCRFRCNZMIMRQ 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0130513 0.0008708103537307231
0.140292590223509 InChI=1S/C20H34O4/c1-7-18(4,21)11-9-16-19(5,12-8-15(24-22)14(2)3)17-10-13-20(16,6)23-17/h7,15-17,21-22H,1-2,8-13H2,3-6H3 348.0 2 87.0452:C(=[C])([C])[C]O[O] 338.245709568 CNP0150171 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA CXDOBFGNJSVOKI 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0150171 0.0008644814483184817
0.140292590223509 InChI=1S/C20H34O4/c1-16(11-12-19(23)20(3,4)24)7-5-9-18(15-22)10-6-8-17(2)13-14-21/h7,10,13,21-22,24H,5-6,8-9,11-12,14-15H2,1-4H3 348.0 2 87.0452:C([C])([C])([C]=O)[O] 338.24570956799994 CNP0152529 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA UGSDYVOGLODNLQ 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0152529 0.0008757390319626831
0.140292590223509 InChI=1S/C20H34O4/c1-19(2)10-16(24)11-20(3)17(6-4-14(12-22)8-9-21)15(13-23)5-7-18(19)20/h5,8,16-18,21-24H,4,6-7,9-13H2,1-3H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0167194 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HSBZCMPCYVPQSX 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0167194 0.0008633663791611343
0.140292590223509 InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-19(4)13(2)7-9-20(5)14(3)18(24)15(21)11-16(19)20/h12-16,21H,6-11H2,1-5H3,(H,22,23) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0186828 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA VIKGNLDIWKTBAU 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0186828 0.0008702757729378416
0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0210257 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NKUPFHTVILUPKF 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0210257 0.0008928562832986693
0.140292590223509 InChI=1S/C20H34O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,13,19,21-22H,4-6,9-12,14-15H2,1-3H3,(H,23,24) 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0218214 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA VMPCSQZZXPUVEG 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0218214 0.0008856679773416048
0.140292590223509 InChI=1S/C20H34O4/c1-15-6-10-20(24)12-17(14-23)4-3-5-18(20)19(15,2)9-7-16(13-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0244269 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ADNYYDOZAWMEEV 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0244269 0.0008626955182774285
0.140292590223509 InChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0276368 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA KZBUOBLJHGAMHA 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0276368 0.0008621608279800676
0.140292590223509 InChI=1S/C20H34O4/c1-17(7-4-11-20(16-24)12-13-21)6-3-9-19(15-23)10-5-8-18(2)14-22/h7-9,12,21-24H,3-6,10-11,13-16H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0316380 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA WCGXSRNTWLXRGM 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0316380 0.0008558147812241228
0.140292590223509 InChI=1S/C20H34O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4,7,9H,5-6,8,10-18H2,1-2H3 348.0 2 87.0452:[C]([C])C(=O)O[C] 338.24570956799994 CNP0317643 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA BJEPALDWQRJLJD 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0317643 0.0008831024449927683
0.140292590223509 InChI=1S/C20H34O4/c1-15(2)7-9-18(23)16(3)6-5-12-20(4)19(24-20)10-8-17(14-22)11-13-21/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0331926 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HAEAVKBVZVAUFR 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0331926 0.000899615515234212
0.140292590223509 InChI=1S/C20H34O4/c1-13(2)16(24-22)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,21)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3 348.0 2 87.0452:C(=[C])([C])[C]O[O] 338.245709568 CNP0332528 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PNSFHPGODPYTML 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0332528 0.0008629499599735334
0.140292590223509 InChI=1S/C20H34O4/c1-13-5-8-20(4)14(2)18(24)16(23)11-17(20)19(13,3)9-6-15(12-22)7-10-21/h7,13-14,16-17,21-23H,5-6,8-12H2,1-4H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0359554 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HPEWMDSJFJEDHK 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0359554 0.0008737062807060412
0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0361549 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA RRTYEHFGQWNQKK 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0361549 0.0008845836781568449
0.1245880279875697 InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3 448.0 2 87.0452:[C]1([C])[C]OC1=O 338.245709568 CNP0124195 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA WOISDAHQBUYEAF 8.191417124366508 87.0452_239.8 1 16 1302 1302_CNP0124195 0.0008957945614188754
0.1245880279875697 InChI=1S/C20H34O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h11,14-15,17,21,24H,6-10,12H2,1-5H3,(H,22,23) 448.0 2 87.0452:[C]([C])=[C]C(=O)[O] 338.245709568 CNP0280487 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA SJCQJLXYLFQJRA 8.191417124366508 87.0452_239.8 1 16 1302 1302_CNP0280487 0.0008575696325656782
0.1012862834695992 InChI=1S/C20H34O4/c1-7-18(4,21)13-9-15-19(5,12-8-11-17(2,3)24-22)16-10-14-20(15,6)23-16/h7-8,11,15-16,21-22H,1,9-10,12-14H2,2-6H3 696.0 2 87.0452:[C](=[C])[C]([C])O[O] 338.245709568 CNP0146227 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA MMDGRRLDAOVYIQ 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0146227 0.0008422225013477513
0.1012862834695992 InChI=1S/C20H34O4/c1-13-5-7-16-15(19(2,3)24)9-10-20(16,4)18(23)11-14(12-21)6-8-17(13)22/h11,15-18,21-24H,1,5-10,12H2,2-4H3 696.0 2 87.0452:[C](=[C][C][O])[C][O] 338.24570956799994 CNP0188883 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA PFJPEXVARUSMJU 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0188883 0.0008248718923984237
0.1012862834695992 InChI=1S/C20H34O4/c1-6-17(2,23)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)24/h6,14-15,23-24H,1,7-13H2,2-5H3,(H,21,22) 696.0 2 87.0452:[C]([C])([C])C(=O)[O] 338.245709568 CNP0251698 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA ASUQJVFQUSIITP 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0251698 0.0008346739099817109
0.1012862834695992 InChI=1S/C20H34O4/c1-15(2)8-10-19(23)17(4)9-11-20(24)18(14-22)7-5-6-16(3)12-13-21/h7-9,12,19-24H,5-6,10-11,13-14H2,1-4H3 696.0 2 87.0452:C(=[C])([C][O])[C][O] 338.245709568 CNP0284872 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA PEQQTISYMVHJBM 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0284872 0.0008202654761740641
0.1012862834695992 InChI=1S/C20H34O4/c1-14(9-13-21)6-7-16-18(2)10-5-11-19(3,17(22)23)15(18)8-12-20(16,4)24/h9,15-16,21,24H,5-8,10-13H2,1-4H3,(H,22,23) 696.0 2 87.0452:[C]([C])([C])C(=O)[O] 338.245709568 CNP0348564 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA GFYNKSLVMQVEBT 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0348564 0.0008415843776175615
0.1004757709510393 InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3 708.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0103326 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA JEJKMYCLMRJPPT 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0103326 0.0008436401640901784
0.1004757709510393 InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3 708.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0119300 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA XRDHAXIOHKTIGF 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0119300 0.0008715867728946229
0.1004757709510393 InChI=1S/C20H34O4/c1-14-4-5-15-17(2,12-21)16(22)6-7-18(15,3)20(14)9-8-19(24-20)10-11-23-13-19/h14-16,21-22H,4-13H2,1-3H3 708.0 2 87.0452:[C]1[C][C]([C]O1)[O] 338.245709568 CNP0416563 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA UMRJYIFXXDLEKW 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0416563 0.0008313445183453351
0.0950928440424614 InChI=1S/C20H34O4/c1-11(2)13-8-17(23)19(3)9-14-12(10-21)7-16(22)18(14)20(4,24)6-5-15(13)19/h5,11-14,16-18,21-24H,6-10H2,1-4H3 796.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0073228 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA KRGUNUMKPQQOQA 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0073228 0.0008206258383664851
0.0950928440424614 InChI=1S/C20H34O4/c1-12(2)20(24)8-7-18(3)10-14-13(11-21)9-15(22)17(14)19(4,23)6-5-16(18)20/h5,12-15,17,21-24H,6-11H2,1-4H3 796.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0073229 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NYVUJKBYRUEZKI 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0073229 0.000820980065549069
0.0950928440424614 InChI=1S/C20H34O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-14,16,21,23-24H,5-12H2,1-4H3 796.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0202914 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA SQNSRNLUJZKCEY 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0202914 0.0008218670479374555
0.0950928440424614 InChI=1S/C20H34O4/c1-17-6-2-7-19(11-21,12-22)16(17)5-8-18-9-14(3-4-15(17)18)20(24,10-18)13-23/h14-16,21-24H,2-13H2,1H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0293493 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OSDMCLGYBVZLJQ 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0293493 0.0008031043455858355
0.0950928440424614 InChI=1S/C20H34O4/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-16(22)15(20)5-4-8-19(2)13-24-19/h14-15,17,21,23H,4-13H2,1-3H3 796.0 2 87.0452:[C]([C][O])([C][C])[O] 338.24570956799994 CNP0313422 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OTPRPHMFFCMDFE 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0313422 0.0008248750469656738
0.0950928440424614 InChI=1S/C20H34O4/c1-17-7-6-16(23)18(2,11-21)14(17)5-8-19-9-13(3-4-15(17)19)20(24,10-19)12-22/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0320175 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NOYMQHDGCKKLAF 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0320175 0.0008031248579924533
0.0950928440424614 InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0327159 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NOFOAYPPHIUXJR 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0327159 0.0008031248579924533
0.0950928440424614 InChI=1S/C20H34O4/c1-17(11-21)9-15(23)10-18(2)16(17)4-3-13-7-14-8-19(13,18)5-6-20(14,24)12-22/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0339273 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OAKHNFTWNASSDJ 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0339273 0.0008033375032045
0.0944264448364747 InChI=1S/C20H34O4/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,21,23H,6-12H2,1-5H3 808.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0334186 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA KJWQGIIGURZVRO 6.208352517656995 87.0452_239.8 1 16 1302 1302_CNP0334186 0.0008354379950412703
0.0896340313824152 InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/p+1 1213.0 2 91.0525:[C]([C])[C][C][C]=[C][C] 338.24381830409 CNP0028711 C18H32N3O3+ 91.0525:[C7H9-2H]+ UHFFFAOYSA TYRJPNHABXLXHV 5.893260784777618 91.0525_263.7 1 16 1302 1302_CNP0028711 0.0008137446470591876
0.0870782111636966 InChI=1S/C20H34O4/c1-16(10-11-21)6-5-9-19(15-23)13-20(24)12-17(2)7-4-8-18(3)14-22/h8-10,12,20-24H,4-7,11,13-15H2,1-3H3 960.0 2 87.0452:[C]([C][C][O])[C][O] 338.24570956799994 CNP0124701 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA SVQWIGUHDMWKTK 5.725220646053353 87.0452_239.8 1 16 1302 1302_CNP0124701 0.0008061347765157959
0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)14-6-5-11-9-12-15(22)20(11,8-7-19(12,4)24)18(14,3)10-13(21)16(17)23/h11-16,21-24H,5-10H2,1-4H3 1044.0 2 87.0452:[C]([C][O])([C][C])[O] 338.24570956799994 CNP0100342 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PLILJVFREJTXNY 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0100342 0.0007924947656203285
0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)14-6-7-19-8-12(20(24,10-19)11-21)4-5-15(19)18(14,3)9-13(22)16(17)23/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0330349 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NESNZFKXFINLSW 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0330349 0.0007919203471690345
0.0837120050095376 InChI=1S/C20H34O4/c1-17(11-21)9-13(22)10-18(2)15(17)5-4-12-8-14-16(23)20(12,18)7-6-19(14,3)24/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.24570956799994 CNP0339119 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA AKJUXPHPVJRSGJ 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0339119 0.0007928336805753067
0.0837120050095376 InChI=1S/C20H34O4/c1-16(12-21)10-14(22)11-17(2)15(16)4-5-20(24)9-13-8-19(17,20)7-6-18(13,3)23/h13-15,21-24H,4-12H2,1-3H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.24570956799994 CNP0340008 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA FOCVEWGELGYRTJ 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0340008 0.0007923414175227199
0.0837120050095376 InChI=1S/C20H34O4/c1-11(2)13-6-8-19(4,22)17-15-10-12(3)14(21)7-9-20(5,23)18(24-15)16(13)17/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3 1044.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0355392 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA XPMBJRFVQLGBQM 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0355392 0.0008371721624651809
0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)7-13(22)8-18(3)15-5-4-12-6-19(15,9-14(23)16(17)18)10-20(12,24)11-21/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0367682 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA KNCLQQIOJPEOIX 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0367682 0.000792049863023101
0.0837120050095376 InChI=1S/C20H34O4/c1-17(11-21)8-14(23)9-18(2)15(17)5-6-19-7-13(3-4-16(18)19)20(24,10-19)12-22/h13-16,21-24H,3-12H2,1-2H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.245709568 CNP0424045 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA COMXNNJQOALRDW 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0424045 0.0007922416954243479
0.0801893599079 InChI=1S/C20H34O4/c1-7-18(4)11-8-15-19(5,12-10-16(21)22)14(17(2,3)23)9-13-20(15,6)24-18/h7,14-15,23H,1,8-13H2,2-6H3,(H,21,22) 1144.0 2 87.0452:[C]([C]C(=O)[O])[C] 338.24570956799994 CNP0183641 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA VOTOTJDYOUBLLO 5.2722922623600486 87.0452_239.8 1 16 1302 1302_CNP0183641 0.000835275111925628
0.0731251109038609 InChI=1S/C20H34O4/c1-17(2)9-13(22)10-18(3)14(17)6-7-19-8-12(4-5-15(18)19)20(24,11-21)16(19)23/h12-16,21-24H,4-11H2,1-3H3 1392.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0246172 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PUEDXDXTWYRMDP 4.807831822643902 87.0452_239.8 1 16 1302 1302_CNP0246172 0.0007821730185465331
0.0728306922102046 InChI=1S/C20H34O4/c1-18(2)8-5-9-19(3)11-6-7-12-16(22)24-17(23)20(12,4)13(11)10-14(21)15(18)19/h11-17,21-23H,5-10H2,1-4H3 1404.0 2 87.0452:[C]([C])[C][C]([O])[O] 338.245709568 CNP0018504 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ALAQIMOMIAOHGE 4.788474374196359 87.0452_239.8 1 16 1302 1302_CNP0018504 0.0007967590628266299
0.0707791970428943 InChI=1S/C20H34O4/c1-13(2)18(22)10-8-17(5)12-19(23)14(3)15(21)6-7-16(19,4)9-11-20(17,18)24/h13,15,21-24H,3,6-12H2,1-2,4-5H3 1492.0 2 87.0452:C(=[C])([C][O])[C][O] 338.245709568 CNP0017769 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA ZABAWBAJZCMNQM 4.653592612958935 87.0452_239.8 1 16 1302 1302_CNP0017769 0.0007890189462715013
0.0 InChI=1S/C20H34O4/c1-13(2)18(22)10-8-16(4)12-19(23)14(3)6-7-15(21)17(19,5)9-11-20(16,18)24/h13,15,21-24H,3,6-12H2,1-2,4-5H3 2 338.245709568 CNP0173583 C20H34O4 UHFFFAOYSA UWQAXILRVTVBNS 0.0 0 16 1302 1302_CNP0173583 0.0007209006761841224
0.0 InChI=1S/C20H34O4/c1-17(12-13-21)6-3-8-19(15-23)10-5-11-20(16-24)9-4-7-18(2)14-22/h7-8,11-12,21-24H,3-6,9-10,13-16H2,1-2H3 2 338.24570956799994 CNP0244623 C20H34O4 UHFFFAOYSA CKPXZUFMUYWXAT 0.0 0 16 1302 1302_CNP0244623 0.0007192200487546487
1.0 InChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h7-8,14H,2-6,9-12H2,1H3,(H,17,19) 348.0;908.0;796.0;808.0;708.0;1244.0;1156.0;896.0;808.0;961.0;448.0;908.0 2 57.0695:[C]([C])[C][C];67.0543:[C]([C])[C][C]=[C];94.0351:[C]([C])[C]=[C][C][C]=O;111.0432:[C](=[C])[C]C([C][C][O])=O;122.0319:[C]1[C][C](C(=O)O1)N=[C][C];150.0269:[C]1[C][C](C(=O)O1)N=[C][C][C]=O;151.0269:[C]1[C][C](C(=O)O1)N=[C][C][C]=O;167.0701:[C]1[C][C](C(=O)O1)N=[C][C]C([C])=O;168.0356:C([C])([C]C(=N[C]C(=O)O[C])[O])=O;181.048:[C](=[C])[C]C([C]C(=N[C]C(=O)[O])[O])=O;205.0854:[C]([C])=[C][C]C([C][C]=N[C]1[C][C]OC1=O)=O;223.0966:[C]([C])=[C][C]C([C]C(=N[C]1[C][C]OC1=O)[O])=O 295.17835828 CNP0436482 C16H25NO4 57.0695:[C4H9]+;67.0543:[C5H8-H]+;94.0351:[C6H8O-2H]+;111.0432:[C6H7O2]+;122.0319:[C6H6NO2-2H]+;150.0269:[C7H6NO3-2H]+;151.0269:[C7H6NO3-H]+;167.0701:[C8H8NO3]+H+;168.0356:[C7H8NO4-2H]+;181.048:[C8H8NO4-H]+;205.0854:[C11H12NO3-H]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA ZDXGBZAVJULFIE 38.83506712943587 57.0695_27.9;67.0543_2.2;94.0351_2.2;111.0432_7.9;122.0319_12.6;150.0269_78.9;151.0269_5.2;167.0701_4.8;168.0356_2.7;181.048_3.4;205.0854_9.5;223.0966_6.8 12 29 1031 1031_CNP0436482 1.0
0.875226392811933 InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 1572.0;1572.0;708.0;708.0;908.0;808.0;1324.0;808.0;1784.0;1684.0;1784.0;920.0;665.0;348.0 2 65.0384:[c][c][c][c][c];67.0543:[C][C]c([c])[c];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];93.0707:[c]1[c]c([c][c][c]1)[C];94.0351:[c]1[c][c][c][c]c1[O];111.0432:[C]([C][c][c])C(=O)O[C];119.0856:[C]([C])[N][C][C]([C][O])[O];121.0286:[c][c]c([c])[C][C]C(=O)[O];122.0319:[c][c]c([c])[C][C]C(=O)[O];151.0269:[c]([c][c][C][C]C(=O)O[C])[c][O];167.0701:[c]1[c]c([c][c]c1[O])[C][C]C(=O)[O];205.0854:[c]1[c]c([c][c]c1O[C][C]([C])[O])[C][C][C]=O;223.0966:[c]1[c]c([c][c]c1O[C][C][O])[C][C]C(=O)O[C] 295.17835828 CNP0333120 C16H25NO4 65.0384:[C5H4]+H+;67.0543:[C5H6]+H+;91.0544:[C7H6]+H+;93.0338:[C6H4O]+H+;93.0707:[C7H6+2H]+H+;94.0351:[C6H4O+H]+H+;111.0432:[C6H8O2-H]+;119.0856:[C5H11NO2+H]+H+;121.0286:[C7H7O2-2H]+;122.0319:[C7H7O2-H]+;151.0269:[C8H9O3-2H]+;167.0701:[C9H8O3+2H]+H+;205.0854:[C12H13O3]+;223.0966:[C12H15O4]+ UHFFFAOYSA AQNDDEOPVVGCPG 33.98947571830543 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;93.0707_3.3;94.0351_2.2;111.0432_7.9;119.0856_2.5;121.0286_115.7;122.0319_12.6;151.0269_5.2;167.0701_4.8;205.0854_9.5;223.0966_6.8 14 29 1031 1031_CNP0333120 0.9092919419444054
0.8048335705565349 InChI=1S/C16H25NO4/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17(21)15(14)19/h5-6,9-11,13,18,20-21H,7-8H2,1-4H3 696.0;1856.0;1156.0;1813.0;1856.0;1713.0;1506.0;918.0;1244.0;1144.0;696.0;1118.0;1144.0 2 57.0695:[C]([C])([C])[C];65.0384:[C]([C])([C])[C][c];67.0543:[C]([C])[C][C][C];93.0338:[C]([C])([C])[C][c]c=O;93.0707:[C]([C])[C][C]([C])[C][c];94.0351:[C]([C])([C])[C][c]c=O;111.0432:[c][c]c(c([C])c=O)[O];122.0319:[c]1[c]c(c([C])c(n1)=O)[O];150.0269:[c]1[c]c(c([C][C])c(n1[O])=O)[O];151.0269:[c]1[c]c(c([C][C])c(n1[O])=O)[O];167.0701:[c]1[c]c(c([C][C][C])c(n1[O])=O)[O];205.0854:[c]1[c]c(c([C][C]([C])C([C])([C])[O])c(n1)=O)[O];223.0966:[c]1[c]c(c([C]([C])[C]([C])[C]([C])[O])c(n1[O])=O)[O] 295.17835828 CNP0230126 C16H25NO4 57.0695:[C4H8]+H+;65.0384:[C5H7-2H]+;67.0543:[C5H8-H]+;93.0338:[C6H7O-2H]+;93.0707:[C7H11-2H]+;94.0351:[C6H7O-H]+;111.0432:[C6H4O2+2H]+H+;122.0319:[C6H3NO2]+H+;150.0269:[C7H6NO3-2H]+;151.0269:[C7H6NO3-H]+;167.0701:[C8H9NO3]+;205.0854:[C11H13NO3-2H]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA JVLHJPCKGYNVAQ 31.255765740586597 57.0695_27.9;65.0384_5.8;67.0543_2.2;93.0338_18.4;93.0707_3.3;94.0351_2.2;111.0432_7.9;122.0319_12.6;150.0269_78.9;151.0269_5.2;167.0701_4.8;205.0854_9.5;223.0966_6.8 13 29 1031 1031_CNP0230126 0.8567157447383538
0.479604146493401 InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3 448.0;796.0;1201.0;696.0;753.0;1158.0;1213.0;1001.0;853.0;1172.0 2 57.0695:[C]([C])=[C][C];67.0543:[C](=[C])[C][C][C];94.0351:[C]([C])[C]([C]=O)[N][C];111.0432:[C]([C])([C])C(=[C][C]=O)[O];119.0856:[C]([C])=[C][C][C][C][C]([C])[C];151.0269:[C]([C])[C]([C])C(=C([C]=O)[C]=O)[O];167.0701:[C]([C])C(=C1C([C]N([C])C1=O)=O)[O];168.0356:[C]([C])([C]1C(C(=[C][O])C([N]1)=O)=O)[O];181.048:[C]([C])C(=C(C([C][C]([C])[O])=O)[C]=O)[O];223.0966:[C]([C])[C]([C])C(=C1C([C]([C]([C])[O])[N]C1=O)=O)[O] 295.17835828 CNP0295563 C16H25NO4 57.0695:[C4H7+H]+H+;67.0543:[C5H8-H]+;94.0351:[C5H6NO-2H]+;111.0432:[C6H7O2]+;119.0856:[C9H13-2H]+;151.0269:[C8H9O3-2H]+;167.0701:[C8H9NO3]+;168.0356:[C7H7NO4-H]+;181.048:[C9H11O4-2H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA DRDBTDHUTFJYHV 18.625459224627026 57.0695_27.9;67.0543_2.2;94.0351_2.2;111.0432_7.9;119.0856_2.5;151.0269_5.2;167.0701_4.8;168.0356_2.7;181.048_3.4;223.0966_6.8 10 29 1031 1031_CNP0295563 0.6879156632714152
0.4718319747652881 InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18) 765.0;1056.0;960.0;1256.0;1113.0;1042.0;1056.0;942.0;696.0;853.0;1056.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C](=[C])[C][C]=[C];67.0543:[C]([C][C])[C]=[C];91.0544:[C][C][C]=[C][C][C]=[C];93.0338:[C]([C])=[C][C]([C]=[C])[O];93.0707:[C][C][C]=[C][C][C]=[C];94.0351:[C]([C])=[C][C]([C]=[C])[O];111.0432:[C](=[C])[C]1[C]=[C][C]OO1;119.0856:[C]([C][C]=[C][C][C]=[C])[C]=[C];122.0319:[C]([C])=[C][C]1[C]=[C][C]OO1;167.0701:[C]([C][C]=[C][C]O[O])[C]=[C]C(=[N])[O];205.0854:[C]([C][C]=[C][C]1[C]=[C][C]OO1)[C]=[C]C(=[N])[O] 295.17835828 CNP0128645 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H5]+;67.0543:[C5H7]+;91.0544:[C7H9-2H]+;93.0338:[C6H7O-2H]+;93.0707:[C7H9]+;94.0351:[C6H7O-H]+;111.0432:[C6H6O2]+H+;119.0856:[C9H11]+;122.0319:[C7H8O2-2H]+;167.0701:[C8H10NO3-H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA UVKRYXUFGIPFLZ 18.32362641382425 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;93.0707_3.3;94.0351_2.2;111.0432_7.9;119.0856_2.5;122.0319_12.6;167.0701_4.8;205.0854_9.5 12 29 1031 1031_CNP0128645 0.6786376195984044
0.4407467322529033 InChI=1S/C16H25NO4/c1-7-20-15(18)13-10(5)17-11(6)14(12(13)9(3)4)16(19)21-8-2/h9,12,17H,7-8H2,1-6H3 696.0;1408.0;1772.0;1201.0;1520.0;753.0;908.0;708.0 2 57.0695:[C]([C])([C])[C];67.0543:[C]([C])([C])[C][C];93.0707:[C]([C])([C])[C][C]=[C][C];94.0351:[C]([C])([C])[C][C][C]=O;111.0432:[C]([C])OC([C]=[C][C])=O;181.048:[C]([C])OC([C][C][C]C(=O)O[C][C])=O;205.0854:[C]([C])OC(C1=C([C])[N]C([C])=C([C]1)[C]=O)=O;223.0966:[C]([C])OC(C1=C([C])[N]C([C])=C([C]1)C(=O)[O])=O 295.17835828 CNP0211975 C16H25NO4 57.0695:[C4H8]+H+;67.0543:[C5H8-H]+;93.0707:[C7H11-2H]+;94.0351:[C6H8O-2H]+;111.0432:[C6H8O2-H]+;181.048:[C9H11O4-2H]+;205.0854:[C11H13NO3-2H]+;223.0966:[C11H13NO4]+ UHFFFAOYSA WCAAIKAJAUMTSL 17.116428934120997 57.0695_27.9;67.0543_2.2;93.0707_3.3;94.0351_2.2;111.0432_7.9;181.048_3.4;205.0854_9.5;223.0966_6.8 8 29 1031 1031_CNP0211975 0.6743428598557257
0.3961861499482574 InChI=1S/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20) 348.0;1224.0;1324.0;305.0;2652.0;1530.0;405.0;1573.0;405.0 2 57.0695:[C]([C])([C])[C];65.0384:[c]([c][c][c])[c];67.0543:[c]([c][c][c])[c];91.0544:[c]1[c][c][c]c([c]1)[C];93.0338:c1([c]n[c]n1)n[c];93.0707:[c]1[c][c][c]c([c]1)[C];94.0351:c1([c]n[c]n1[C])[n];167.0701:[c]1[c][c][c]c([c]1)[C][N][c][c][c]n[c];223.0966:[c]1[c][c][c]c([c]1)[C][N]c2c3c(n[c]n2)n[c]n3 295.179695672 CNP0378278 C17H21N5 57.0695:[C4H9]+;65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H7]+;93.0338:[C4H2N3]+H+;93.0707:[C7H7+H]+H+;94.0351:[C4H3N3]+H+;167.0701:[C11H9N2-2H]+;223.0966:[C12H10N5-H]+ UHFFFAOYSA IJQIMTZJTGJCAI 15.385915728993323 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;93.0707_3.3;94.0351_2.2;167.0701_4.8;223.0966_6.8 9 29 1031 1031_CNP0378278 0.6378206153148491
0.3679362136251033 InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,13,18,21H,6,10,12H2,1-3H3,(H,17,20) 765.0;1072.0;972.0;796.0;696.0;696.0;853.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C][C]=[C][C][C];67.0543:[C][C]=[C][C][C];93.0338:[C]([C]=[C])=[C]C([C])=O;94.0351:[C]([C]=[C])=[C]C([C])=O;111.0432:[C]([C]=[C][C][O])=[C][C]=O;122.0319:[C]([C]=[C][C][O])=[C]C([C])=O;205.0854:[C]([C]=[C][C][O])=[C]C([C][C][C]=[C]C(=[N])[O])=O 295.17835828 CNP0187183 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H6-H]+;67.0543:[C5H6]+H+;93.0338:[C6H6O-H]+;94.0351:[C6H6O]+;111.0432:[C6H6O2]+H+;122.0319:[C7H8O2-2H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA VCHWCXNWUODMHE 14.288827555481344 57.0695_27.9;65.0384_5.8;67.0543_2.2;93.0338_18.4;94.0351_2.2;111.0432_7.9;122.0319_12.6;205.0854_9.5 8 29 1031 1031_CNP0187183 0.6344856401594329
0.3175857188080447 InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20) 765.0;1455.0;1355.0;448.0;696.0;853.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C][C]=[C][C][C];67.0543:[C][C]=[C][C][C];94.0351:[C]([C]=[C]C([C])=O)=[C];111.0432:[C]([C]=[C][C]=O)=[C][C][O];122.0319:[C]([C]=[C][C]=O)=[C][C]([C])[O];205.0854:[C]([C]=[C][C]=O)=[C][C]([C][C][C]=[C]C(=[N])[O])[O] 295.17835828 CNP0251143 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H6-H]+;67.0543:[C5H6]+H+;94.0351:[C6H7O-H]+;111.0432:[C6H6O2]+H+;122.0319:[C7H8O2-2H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA VCRNTFWOWYDPLY 12.333462709260562 57.0695_27.9;65.0384_5.8;67.0543_2.2;94.0351_2.2;111.0432_7.9;122.0319_12.6;205.0854_9.5 7 29 1031 1031_CNP0251143 0.6097421754904379
0.2898378582295928 InChI=1S/C16H25NO4/c1-3-11(18)10-5-6-12-14-13-9(2)15(19)21-16(13,20-12)7-4-8-17(10)14/h9-14,18H,3-8H2,1-2H3 1213.0;1549.0;1113.0;1001.0;1361.0;1101.0 2 57.0695:[C]([C])[C][C];67.0543:[C]([C])[C][C][C];111.0432:[C]1([C])[C]([C])[C]OC1=O;151.0269:[C]1([C])[C]2[C][C]([C])O[C]2OC1=O;167.0701:[C]1([C])[C]2[C][C]([C])OC2([C])OC1=O;223.0966:[C]1[C][C]([C][O])[N][C]2[C]1O[C]3[C]2[C]([C])C(=O)O3 295.17835828 CNP0368003 C16H25NO4 57.0695:[C4H6+2H]+H+;67.0543:[C5H8-H]+;111.0432:[C6H6O2]+H+;151.0269:[C8H9O3-2H]+;167.0701:[C9H11O3]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA PJKJIJIZWMVHLU 11.255872680998152 57.0695_27.9;67.0543_2.2;111.0432_7.9;151.0269_5.2;167.0701_4.8;223.0966_6.8 6 29 1031 1031_CNP0368003 0.5950496647875656
0.2447375962001087 InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3 448.0;1303.0;1103.0;1639.0;796.0;853.0 2 57.0695:[C]([C])=[C][C];65.0384:[C]([C])=C([C])[C];67.0543:[C]([C])=C([C])[C];94.0351:[C]([C])=C([C])[C]O[C];111.0432:[C]([C])=C([C])C(=O)O[C];223.0966:[C]([C])C(=O)O[C]1[C][C]2[C][C]([C][C]1[N]2)O[C]=O 295.17835828 CNP0165784 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H7-2H]+;67.0543:[C5H7]+;94.0351:[C6H8O-2H]+;111.0432:[C6H8O2-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA AUZMUMNBZCSKGT 9.504400977527991 57.0695_27.9;65.0384_5.8;67.0543_2.2;94.0351_2.2;111.0432_7.9;223.0966_6.8 6 29 1031 1031_CNP0165784 0.5766110523037972
0.2083388562711618 InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3 1449.0;1449.0;1492.0;1549.0 2 57.0695:[C]([C][C])[C];111.0432:[C]([C])C([C][C][C][O])=O;167.0701:[C]1([C])[C][C][C]([C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C]C2([C]C([C][C]([C]1[O])[C]2[O])=O)[N]([C])=O 295.17835828 CNP0187148 C16H25NO4 57.0695:[C4H7+H]+H+;111.0432:[C6H8O2-H]+;167.0701:[C9H12O3-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA IGVAYTKOVZGEKF 8.09085346896046 57.0695_27.9;111.0432_7.9;167.0701_4.8;223.0966_6.8 4 29 1031 1031_CNP0187148 0.548166831405802
0.1881640722866666 InChI=1S/C16H25NO4/c1-10-9-16-14(20)4-2-6-17(16)7-3-5-15(16,21)12(18)8-11(14)13(10)19/h10-11,13,19-21H,2-9H2,1H3 1449.0;1492.0;1549.0 2 111.0432:[C]([C])[C]([C][C][C]=O)[O];167.0701:[C]1([C])[C][C][C]([C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C]C2([C]([C]([C]C([C]2[O])=O)[C]1[O])[O])[N][C] 295.17835828 CNP0230382 C16H25NO4 111.0432:[C6H8O2-H]+;167.0701:[C9H12O3-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA SKHPIGYSJQKBRA 7.307364378600723 111.0432_7.9;167.0701_4.8;223.0966_6.8 3 29 1031 1031_CNP0230382 0.5400330358078097
0.171159835645649 InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3 696.0;1449.0;1492.0;1549.0 2 57.0695:[C]([C])([C])[C];67.0543:[C]([C])([C])[C][C];111.0432:[C]([C])([C][C]=O)[C]([C])[O];223.0966:[C]1([C])[C][C]2[C]C([C](C([C]1)([C]2[O])[N]([C])=O)[O])=O 295.17835828 CNP0219834 C16H25NO4 57.0695:[C4H8]+H+;67.0543:[C5H8-H]+;111.0432:[C6H8O2-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA WMUIASLWVLLWKH 6.647003707161992 57.0695_27.9;67.0543_2.2;111.0432_7.9;223.0966_6.8 4 29 1031 1031_CNP0219834 0.5287276080683543
0.1537633861397132 InChI=1S/C16H25NO4/c1-10-8-12(18)15-4-2-6-17(21)7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3 1592.0;1549.0 2 167.0701:[C]1([C])[C][C]([C][C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C][C]([C]2[C]([C]C([C]2[N]([C])=O)=O)[C]1[O])[O] 295.17835828 CNP0347798 C16H25NO4 167.0701:[C9H13O3-2H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA ASIURCHCIBWDEU 5.971411422785131 167.0701_4.8;223.0966_6.8 2 29 1031 1031_CNP0347798 0.5179156989211067
0.1438848397990522 InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-3-5-13(21-2)6-4-12/h3-6,14-15,17-19H,7-11H2,1-2H3 1529.0;1629.0;865.0;708.0;808.0;908.0 2 65.0384:[c][c]c([c])[C];67.0543:[c][c]c([c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];94.0351:[c]1[c][c][c][c]c1[O];111.0432:[C]1([C][C]([C][C]1[O])[C])[O] 295.17835828 CNP0012540 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H4+2H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;111.0432:[C6H9O2-2H]+ UHFFFAOYSA SOKHLOSPBVAOKF 5.5877774125043205 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;111.0432_7.9 6 29 1031 1031_CNP0012540 0.5260150916335876
0.1438848397990522 InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-4-3-5-13(6-12)21-2/h3-6,14-15,17-19H,7-11H2,1-2H3 1529.0;1629.0;865.0;708.0;808.0;908.0 2 65.0384:[c]([c])c([c])[C];67.0543:[c]([c])c([c])[C];91.0544:[c]1[c][c][c][c]c1[C];93.0338:[c]1[c][c]c([c][c]1)[O];94.0351:[c]1[c][c]c([c][c]1)[O];111.0432:[C]1([C][C]([C][C]1[O])[C])[O] 295.17835828 CNP0167593 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H4+2H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;111.0432:[C6H9O2-2H]+ UHFFFAOYSA LNBYGYPDLVELRY 5.5877774125043205 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;111.0432_7.9 6 29 1031 1031_CNP0167593 0.5251247371210493
0.1252576087353133 InChI=1S/C16H25NO4/c1-18-9-10-21-16-12-17(7-8-20-13-16)11-14-3-5-15(19-2)6-4-14/h3-6,16H,7-13H2,1-2H3 1529.0;1629.0;765.0;708.0;808.0;1158.0 2 65.0384:[c][c]c([c])[C];67.0543:[c][c]c([c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];94.0351:[c]1[c][c][c][c]c1[O];119.0856:[C]([C]O[C])O[C][C][N] 295.17835828 CNP0010860 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H5+H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;119.0856:[C5H10NO2+2H]+H+ UHFFFAOYSA BZHBAYKHPZBZQN 4.864387643708506 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;119.0856_2.5 6 29 1031 1031_CNP0010860 0.5077220988476882
0.1069383650497676 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1 1713.0;2185.0;1613.0;1013.0;1773.0 2 57.0695:[C][C][C][C];65.0384:[c]([c][c])[c][c];67.0543:[C](=[C])[C]([C])[C];91.0544:[c]1[c][c]c([c])[c][c]1;167.0701:[c]1[c][c]c2c([c][c][n+]c2[c]1)[C][C][C] 295.18048977609004 CNP0085790 C19H23N2O+ 57.0695:[C4H7+H]+H+;65.0384:[C5H4]+H+;67.0543:[C5H7]+;91.0544:[C7H4+2H]+H+;167.0701:[C12H9N]+ UHFFFAOYSA KMPWYEUPVWOPIM 4.152958585419844 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;167.0701_4.8 5 29 1031 1031_CNP0085790 0.5046217538783223
0.1044489776413932 InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3 1549.0 2 223.0966:[C]12[C]C([C]([C]1[C]([C]C([C])([C]2[O])[O])[O])[N][C])=O 295.17835828 CNP0282142 C16H25NO4 223.0966:[C11H15NO4-2H]+ UHFFFAOYSA YCOAYVRPLHVBDP 4.056283058304454 223.0966_6.8 1 29 1031 1031_CNP0282142 0.4951871885443861
0.0369116523579151 InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1 2141.0;2241.0;2141.0;2241.0 2 65.0384:[C][C][c][c][c];67.0543:[C][C][c][c][c];91.0544:[c][c][c][c][c][C][C];93.0707:[c][c][c][c][c][C][C] 295.18048977609004 CNP0426271 C19H23N2O+ 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H7]+;93.0707:[C7H7+H]+H+ UHFFFAOYSA VJJNRBAFDPRZHQ 1.433466497178034 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0707_3.3 4 29 1031 1031_CNP0426271 0.4558485458596757
1.0 InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20) 1224.0;796.0;348.0;1572.0;348.0;348.0;348.0;1584.0;1324.0;348.0;348.0;360.0;360.0;460.0;460.0;708.0;808.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C][C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[c]([c][c][c]C(=O)[O])[c];121.0282:[c]1[c][c]c([c][c]1)C(=O)[O];122.0323:[c]1[c][c]c([c][c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C])[C]=O;219.1011:[C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0081924 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H5O4+H]+H+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA ZICLWBMRDQUIDO 134.95763438520626 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0081924 0.9426298977009916
0.8043401851063348 InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,21H,4-10H2,1-3H3 796.0;696.0;348.0;2198.0;348.0;348.0;348.0;1572.0;1684.0;708.0;708.0;708.0;696.0;696.0;348.0;708.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:C([C])(=[C])C([c][c])=O;111.0442:[C]([C])C(c([c])o[c])=O;121.0282:[C]([C])C(c1[c][c][c]o1)=O;122.0323:[C]([C])C(c1[c][c][c]o1)=O;149.0231:[C]([C])C(c1[c]c([C]=O)[c]o1)=O;150.0269:C([C])(=[C])C(c1[c][c]oc1[O])=O;151.0288:C([C])(=[C])C(c1[c][c]oc1[O])=O;167.0338:[C]([C])C(c1[c]c([C]=O)c([O])o1)=O;189.0569:[C]([C])C(c1[c]c(C(C([C])=[C])=O)[c]o1)=O;219.1011:[C]([C])[C][C][C][C]=C([C])C(c1[c][c]oc1[O])=O 306.183109312 CNP0074062 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H5O]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA SKPVUUSHXUNFAN 108.55184862290986 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0074062 0.4652022541354326
0.7864393762649582 InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,20H,4-10H2,1-3H3 796.0;696.0;348.0;1551.0;348.0;348.0;348.0;1244.0;1156.0;1256.0;1156.0;708.0;696.0;696.0;348.0;708.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[C]([C])=C([C])C(=[C])[O];111.0442:C([C])(=[C])C(=[C][C]=O)[O];121.0282:[C]([C])=C([C])C(=[C][C]=O)[O];122.0323:[C]([C])=C([C])C(=[C][C]=O)[O];149.0231:[C]([C])C(C1=[C]C(=[C])C(=O)O1)=O;150.0269:C([C])(=[C])C(=C1[C]=[C]OC1=O)[O];151.0288:C([C])(=[C])C(=C1[C]=[C]OC1=O)[O];167.0338:[C]([C])C(C1=[C]C(=[C][O])C(=O)O1)=O;189.0569:[C]([C])C(C1=[C]C(=[C]C([C])=[C])C(=O)O1)=O;219.1011:[C]([C])[C][C][C][C]=C([C])C(=C1[C]=[C]OC1=O)[O] 306.183109312 CNP0352851 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H5O3]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WCPYCTRXCHJSFX 106.1359978080959 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0352851 0.46526621985674116
0.7737403069771186 InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3 796.0;696.0;348.0;1584.0;448.0;1160.0;448.0;808.0;908.0;820.0;448.0;708.0;708.0;808.0;708.0;908.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c][c]c([c])[C];71.0853:[C](=[C])[C]([C])[C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])=[C][C]([C])[C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[c]1[c][c][c]c(c1[O])[O];121.0282:[c]1[c]c([c]c(c1[O])[O])[C];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[c]1[c]c([c][c]c1[O])[C]O[C]=O;150.0269:[c]1[c]c([c][c]c1[O])[C]O[C]=O;151.0288:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0338:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;189.0569:[C]([C])[C]C(=O)O[C]c1[c][c]c([c][c]1)[O];219.1011:[C]([C])[C][C]C(=O)O[C]c1[c][c][c]c([c]1)O[C] 306.183109312 CNP0324293 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA ZICNYIDDNJYKCP 104.42216145811524 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0324293 0.5005668649775749
0.7678659510466054 InChI=1S/C18H26O4/c1-13-9-7-5-3-2-4-6-8-10-14-11-15(19)12-16(20)17(14)18(21)22-13/h11-13,19-20H,2-10H2,1H3 1256.0;796.0;696.0;2120.0;696.0;796.0;696.0;1256.0;1244.0;796.0;696.0;808.0;708.0;708.0;708.0;1156.0;808.0;2396.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C][C][C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[C]([C])[C][C][C]O[C]=O;121.0282:c1([C])[c]c([c]c([c]1)[O])[O];122.0323:c1([C])[c]c([c]c([c]1)[O])[O];149.0231:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0269:c1([C])[c]c([c]c(c1[C]=O)[O])[O];151.0288:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0338:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];189.0569:[C]([C])[C]([C])OC(c1[c][c][c][c]c1[O])=O;219.1011:[C][C][C][C][C][C]c1[c]c([c]c(c1[C]=O)[O])[O];227.2008:[C]([C][C][C][C][C][c][c][c][O])[C][C][C][C]([C])[O] 306.183109312 CNP0393024 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H2O+2H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+;227.2008:[C14H24O2+2H]+H+ UHFFFAOYSA NPMCCMIBMODCMD 103.62937227819646 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6;227.2008_15.4 18 25 1164 1164_CNP0393024 0.5531684222053288
0.7668246320187929 InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 1224.0;796.0;348.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)[C]=O)C(=O)O[C][C][C];219.1011:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0162217 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA IPKKHRVROFYTEK 103.48883832556258 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 16 25 1164 1164_CNP0162217 0.950017485152091
0.7655876082429172 InChI=1S/C18H26O4/c1-5-13(3)11-21-17(19)15-9-7-8-10-16(15)18(20)22-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3 1224.0;796.0;696.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)[C]=O)C(=O)O[C][C][C];219.1011:[C]([C])[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0144027 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA MZLKGKRQKLIVBS 103.32189252309216 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 16 25 1164 1164_CNP0144027 1.0
0.7605768598030771 InChI=1S/C18H26O4/c1-3-5-6-7-8-11-14-22-18(20)16-13-10-9-12-15(16)17(19)21-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3 1224.0;796.0;348.0;1572.0;348.0;348.0;348.0;1584.0;1224.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;708.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])OC([c][c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C])[C]=O;219.1011:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0201181 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA YPESWEYAJJGHBQ 102.64565376715196 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0201181 0.8908344882456845
0.7594998124691752 InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3 1224.0;796.0;348.0;1572.0;348.0;348.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;708.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C]([C][C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;219.1011:[C]([C])[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0283748 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA CAVFYDHVOPETLG 102.50029800684769 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0283748 0.9884105252258736
0.7433624589561155 InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3 708.0;796.0;348.0;808.0;348.0;348.0;348.0;837.0;896.0;960.0;960.0;796.0;696.0;696.0;1056.0;708.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]C#[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[C](=[C])[C](C#C[C])[O];111.0442:C(C#C[C][O])#C[C][O];121.0282:C(C#C[C]([C])[O])#C[C][O];122.0323:C(C#C[C]([C])[O])#C[C][O];149.0231:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];150.0269:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];151.0288:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];167.0338:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];189.0569:[C](=[C])[C]C#CC#C[C]([C]([C]1[C]O1)[O])[O];219.1011:[C]([C])[C][C][C][C]1[C]([C]([C](C#CC#[C])[O])[O])O1 306.183109312 CNP0217774 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H3+H]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H5O]+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA QKKORMFLDIWTDJ 100.32243895148731 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0217774 0.4492656886415473
0.7404377677608859 InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 1224.0;796.0;348.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C][C][C]([C])[C];72.0879:[C][C][C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[c]([c])[c]C(=O)O[C][C];121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];219.1011:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C]([C])[C])[C]=O 306.183109312 CNP0155945 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;219.1011:[C13H15O3]+ UHFFFAOYSA JANBFCARANRIKJ 99.9277295464719 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 15 25 1164 1164_CNP0155945 0.9930862381574905
0.7295244758416949 InChI=1S/C18H26O4/c1-18(2)10-8-6-4-5-7-9-13-11-14(19)12-15(21-3)16(13)17(20)22-18/h11-12,19H,4-10H2,1-3H3 1256.0;796.0;696.0;2120.0;696.0;796.0;696.0;1256.0;1244.0;796.0;696.0;808.0;708.0;708.0;708.0;1156.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];85.101:[C]([C][C][C][C])[C];93.0332:[c]1[c]c([c][c][c]1)[O];111.0442:[C]([C])[C][C]([C])O[C]=O;121.0282:[c]1[c]c([c]c([c]1)O[C])[O];122.0323:[c]1[c]c([c]c([c]1)O[C])[O];149.0231:[c]1[c]c([c]c(c1[C]=O)O[C])[O];150.0269:[c]1[c]c([c]c(c1[C]=O)O[C])[O];151.0288:[c]1[c]c([c]c(c1[C]=O)O[C])[O];167.0338:[c]1[c]c([c]c(c1C(=O)[O])O[C])[O];189.0569:c1([C])[c]c([c][c]c1C(=O)O[C]([C])[C])[O];219.1011:[C]([C][C])[C][C]c1[c]c([c]c(c1[C]=O)O[C])[O] 306.183109312 CNP0081567 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H2O+2H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA HNEBKILVEKWROU 98.4548974857027 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0081567 0.5181115626467035
0.6708038144518207 InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3 796.0;696.0;612.0;1168.0;448.0;448.0;1244.0;1056.0;1256.0;1156.0;908.0;808.0;708.0;796.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];93.0332:[C]([C]=[C][C])[c][c][O];111.0442:[C]([C])[C]c([c])oc=O;121.0282:[C]([C]=[C][C])c([c][O])c=O;122.0323:[C]([C]=[C][C])c([c][O])c=O;149.0231:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];150.0269:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];151.0288:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];167.0338:[C]([C]c1[c]c(c([C])c(=O)o1)[O])[O];219.1011:[C]([C]=C([C])[C])c1c([c]c([C][C][C])oc1=O)[O] 306.183109312 CNP0232345 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H8O4-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA PCBUUYMKRTWQSY 90.53009593499056 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 15 25 1164 1164_CNP0232345 0.42918417470491743
0.6478141400201356 InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3 1256.0;796.0;348.0;348.0;348.0;708.0;1244.0;1044.0;1044.0;1056.0;1056.0;1156.0;1156.0;1168.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];111.0442:[C]([C])[C][C][C]O[C]=O;121.0282:[c]1[c]c(c([C])c([c]1)[O])[O];122.0323:[c]1[c]c(c([C])c([c]1)[O])[O];149.0231:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];150.0269:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];151.0288:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];167.0338:[c]1[c]c(c([C])c(c1C(=O)[O])[O])[O];189.0569:[C]([C])[C][C]c1[c][c][c]c(c1[O])C(=O)[O];219.1011:[C]([C])[C][C]c1[c][c]c2[C][C]OC(c2c1[O])=O 306.183109312 CNP0266374 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H12]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H5O4+H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA UKZZACSDAMLDLW 87.42746385840428 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 15 25 1164 1164_CNP0266374 0.4716284193188045
0.6293567076101272 InChI=1S/C18H26O4/c1-13(2)6-5-7-14(3)10-11-18(17(21)22-4)12-15(19)8-9-16(18)20/h6,8-10,15,19H,5,7,11-12H2,1-4H3 796.0;696.0;612.0;448.0;448.0;696.0;896.0;908.0;808.0;708.0;808.0;908.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];111.0442:[C]1=[C][C]([C][C]C1=O)[O];122.0323:[C]1=[C][C]([C][C]([C])C1=O)[O];149.0231:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];150.0269:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];151.0288:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];167.0338:[C]1=[C][C]([C]C([C])(C1=O)C(=O)[O])[O];189.0569:[C]1=[C][C]([C]C([C][C]=[C][C])(C1=O)[C]=O)[O];219.1011:[C]([C])C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C]=O 306.183109312 CNP0129569 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H8O4-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA CVTASVWGHJULPR 84.9364924435247 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 13 25 1164 1164_CNP0129569 0.42643174050352184
0.6159033328756642 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;448.0;712.0;612.0;1684.0;1584.0;1584.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[c]1[c][c][c]c(c1[O])[O];121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c]c([C])[c]c(c1[O])[O];149.0231:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0269:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;151.0288:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;167.0338:[C](=[C][c][c]c(c([c])[O])[O])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];219.1011:[C]([C])[C]([C])OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 306.183109312 CNP0263889 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA DEXGFPWDAXJBTA 83.12085681486388 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0263889 0.4302282444546681
0.6065749625890295 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-17(21-2)16(19)14-15/h9-12,14,19H,3-8,13H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;796.0;972.0;448.0;1684.0;1584.0;1572.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[C]([C])[C]OC([C]=[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1O[C])[O];149.0231:[c][c]c([C]=[C]C(=O)[O])[c][c][O];150.0269:[c][c]c([C]=[C]C(=O)[O])[c][c][O];151.0288:[C](=[C]c([c])[c][c][O])C(=O)O[C];167.0338:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];219.1011:[C]([C])[C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 306.183109312 CNP0150558 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H7O3]+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA XXAONXUZSIUZNS 81.86192202831042 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0150558 0.42734006109081446
0.6065749625890295 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9-12,14,19H,3-8,13H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;796.0;972.0;448.0;1684.0;1584.0;1572.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C]([C])[C]OC([C]=[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0269:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0288:[c]([c][c][C]=[C]C(=O)O[C])[c][O];167.0338:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c][c]c1[O];219.1011:[C]([C])[C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O 306.183109312 CNP0156979 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H7O3]+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA PBTJWDSMUBVOKC 81.86192202831042 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0156979 0.4272044660819683
0.5931706715105771 InChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22) 796.0;1244.0;696.0;612.0;708.0;448.0;448.0;696.0;896.0;908.0;808.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];111.0442:[C]1=[C][C]([C][C]C1=O)[O];122.0323:[C]1=[C][C]([C][C]([C])C1=O)[O];149.0231:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;150.0269:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;151.0288:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;167.0338:[C](=[C][C][O])C([C]([C])[C]C(=O)[O])=O;219.1011:[C]1=[C][C][C]C([C][C]=C([C])[C])([C]C(=O)[O])C1=O 306.183109312 CNP0330245 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA FYHIFNANGZTAMJ 80.05291061375175 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 12 25 1164 1164_CNP0330245 0.4150248479632691
0.5472850642974384 InChI=1S/C18H26O4/c1-11(2)4-5-13-6-7-15(20)14-10-22-17(12(3)19)9-8-16(21)18(13)14/h4,6-7,12,16-17,19-21H,5,8-10H2,1-3H3 796.0;696.0;612.0;1268.0;448.0;1144.0;1268.0;1044.0;1044.0;1256.0;1156.0;1056.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C][C];71.0853:[C][C]=C([C])[C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C]([C][C][O])[C]([C][C])[O];121.0282:[c]1[c][c]c([c]c1[O])[C][O];122.0323:[c]1[c][c]c([c]c1[O])[C][O];149.0231:[c]1[c][c]c(c([C][O])c1[O])[C][O];150.0269:[c]1[c][c]c(c([C][O])c1[O])[C][O];151.0288:[c]1[c][c]c(c([C][O])c1[O])[C][O];219.1011:[c]1[c][c]c2c([C]O[C]([C][C][C]2[O])[C][C])c1[O] 306.183109312 CNP0429776 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H15O3]+ UHFFFAOYSA IAFUMQZVDAURPY 73.8602976119378 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0429776 0.42637230254840874
0.524390300311971 InChI=1S/C18H26O4/c1-4-5-6-7-16(21-2)13-15(19)10-8-14-9-11-17(20)18(12-14)22-3/h8-12,16,20H,4-7,13H2,1-3H3 1572.0;796.0;348.0;1572.0;348.0;348.0;808.0;808.0;796.0;972.0;448.0;1772.0;1672.0;1572.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C](=[C])C([C][C]O[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[C](=[C][c][c]c([c][O])O[C])[C]=O;150.0269:[C](=[C][c][c]c([c][O])O[C])[C]=O;151.0288:[C](=[C][c][c]c([c][O])O[C])[C]=O;219.1011:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C])=O 306.183109312 CNP0402836 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA IUTLNCLDBMIFEC 70.7704744246515 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 15 25 1164 1164_CNP0402836 0.3995008969098034
0.4654414190296168 InChI=1S/C18H26O4/c1-11-8-12(2)17-14(9-11)15(19)10-13(3)18(17,22)7-5-4-6-16(20)21/h4-7,10-12,14-15,17,19,22H,8-9H2,1-3H3,(H,20,21) 796.0;696.0;696.0;1056.0;696.0;796.0;696.0;1244.0;1256.0;1244.0;1144.0;1044.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])([C][C][C])[C];93.0332:[C](=[C])[C](C([C])=[C])[O];111.0442:[C]([C]=[C][C]=O)=[C][C][O];149.0231:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];150.0269:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];151.0288:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];219.1011:[C]([C]=[C]C([O])=O)=[C]C1(C([C])=[C][C][C]([C])[C]1)[O] 306.183109312 CNP0242634 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H4O2+2H]+H+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA UIZBWUKMTZMEGS 62.81487285713061 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 12 25 1164 1164_CNP0242634 0.3780043796505584
0.2952103774734249 InChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3 1244.0;960.0;348.0;1592.0;696.0;796.0;696.0;1044.0;1856.0;1756.0;1520.0;1420.0;1592.0;1156.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:C([C])([C])=[C][C];71.0853:[C]([C])([C])[C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:C([C])(=O)O[C]([C])[C]=[C];121.0282:[C]([C])[C][C]=[C]C(=O)O[C];122.0323:[C]([C])[C][C]=[C]C(=O)O[C];150.0269:[C]1[C][C](C(=[C][C]1)C(=O)O[C])[O];151.0288:[C]1[C][C](C(=[C][C]1)C(=O)O[C])[O];167.0338:C([C])(=O)O[C]C(=[C][C])C(=O)O[C];189.0569:[C]([C])=C1[C][C](C(=[C][C]1)[C]=O)OC([C])=O;219.1011:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1)C(=O)O[C])[O] 306.183109312 CNP0229834 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H7]+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H7O2]+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA LUKCLUMJLVKJTI 39.84089418977721 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 15 25 1164 1164_CNP0229834 0.34131253519966476
0.2629772439619646 InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3 796.0;696.0;696.0;1156.0;1144.0;1244.0;1144.0;1256.0;696.0;1268.0;896.0;896.0;796.0;1044.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C][C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])([C])[C]([C])[C];93.0332:C([C])([C][C][C]=[C])=O;111.0442:C1([C])=[C][C]([C])OC1=O;121.0282:C([C])([C][C][C]=[C][C]=O)=O;122.0323:[C][C]C1=[C][C]([C])OC1=O;150.0269:[C][C]C1=[C][C]([C][C]=O)OC1=O;151.0288:[C][C]C1=[C][C]([C][C]=O)OC1=O;219.1011:[C]([C]C1=[C][C]([C]C([C])=O)OC1=O)[C]([C])[C]=[C] 306.183109312 CNP0160663 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA ZBNCCHSTFXTEQU 35.49078674224801 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 14 25 1164 1164_CNP0160663 0.33622244244673105
0.2588136480723536 InChI=1S/C18H26O4/c1-2-3-4-5-6-9-16(20)17(21)11-18-13-8-7-10-15(19)14(13)12-22-18/h6-10,16-21H,2-5,11-12H2,1H3 796.0;696.0;348.0;1932.0;348.0;348.0;612.0;696.0;1256.0;808.0;708.0;1772.0;908.0;808.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c]([c])[c][c][C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c]c([c][c]1)[O];111.0442:[C](=[C])[C]([C]([C][C])[O])[O];121.0282:[c]1[c][c]c(c([C][O])[c]1)[O];122.0323:[c]1[c][c]c(c([C][O])[c]1)[O];151.0288:c1([c])c([C]O[C]1[C][C][O])[c][O];189.0569:[c]1[c][c][c]c2[C]O[C]([C][C]([C][O])[O])c12;219.1011:[c]1[c][c][c]c2[C]O[C]([C][C]([C]([C]=[C])[O])[O])c12 306.183109312 CNP0339267 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H12]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA SUMFUGRUZYRPCW 34.928877690450136 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 14 25 1164 1164_CNP0339267 0.34163567691577945
0.2564674059884211 InChI=1S/C18H26O4/c1-5-13-16-14(22-18(13)21)9-11(3)15(17(16)20)10(2)7-6-8-12(4)19/h5,10,14,16-17,20H,6-9H2,1-4H3 796.0;696.0;696.0;1244.0;696.0;796.0;1508.0;1516.0;696.0;1156.0;1056.0;1508.0;1244.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C]=[C][C];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C])=C([C][C])[C]=O;111.0442:[C]([C])=C1[C][C]OC1=O;121.0282:[C]([C])=C1[C]([C]OC1=O)[C];122.0323:[C]([C])=C1[C]([C]OC1=O)[C];150.0269:[C]([C])=C1[C]([C]OC1=O)[C]([C])[O];151.0288:C=1([C])[C][C]([C][C]([C]1)[O])O[C]=O;219.1011:[C]([C])([C])C1=C([C])[C][C]2[C](C(=[C])C(=O)O2)[C]1[O] 306.183109312 CNP0089689 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA RSRIAINFSJYBOA 34.61223440910759 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 14 25 1164 1164_CNP0089689 0.3367370008064931
0.2245946809910335 InChI=1S/C18H26O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,16H,6-7H2,1-5H3 796.0;696.0;696.0;1420.0;896.0;1160.0;1191.0;1256.0;612.0;448.0;896.0;796.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C][C][C]=[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])[C]([C])[C][C];93.0332:[C](=[C])C([C])([C]=[C])[O];111.0442:[C]1=[C]C(=O)OC1([C])[C];122.0323:[C](=[C])C1([C])[C]=[C]C(=O)O1;150.0269:[C](=[C][C]O[C])[C]1[C]=[C]C(=O)O1;151.0288:[C](=[C][C]O[C])[C]1[C]=[C]C(=O)O1;219.1011:[C][C][C]=[C][C]([C]=[C]C1([C])[C]=[C]C(=O)O1)O[C] 306.183109312 CNP0319980 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;122.0323:[C7H7O2-H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA HIDDTLZHZKBOHX 30.310766842049937 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0319980 0.3123579890094841
0.2225044631301241 InChI=1S/C18H26O4/c1-11-4-5-14-13(8-11)9-15-18(3,21)17(14,2)16(20)12(6-7-19)10-22-15/h6-7,11,13-15,21H,4-5,8-10H2,1-3H3 1056.0;796.0;696.0;1056.0;696.0;796.0;1492.0;1392.0;1492.0;1392.0;1592.0;1492.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C][C][C]([C])[C];72.0879:[C][C][C]([C])[C];85.101:[C]([C])([C])[C][C][C];111.0442:[C]([C]=[C][C]O[C][C])=O;121.0282:[C]([C]=[C]C([C]([C])[C])=O)=O;122.0323:[C]([C]=[C]C([C]([C])[C])=O)=O;150.0269:[C]([C]=C([C]O[C])C([C][C])=O)=O;151.0288:[C]([C]=C([C]O[C][C][C])[C]=O)=O;219.1011:[C]([C]=C1[C]O[C]2[C][C][C]C([C])(C1=O)[C]2[C])=O 306.183109312 CNP0073070 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H7O2]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA UKYQFIGYVBBQHR 30.028675984191903 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 12 25 1164 1164_CNP0073070 0.3237852061535428
0.2224474080100882 InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3 1044.0;796.0;696.0;1044.0;1144.0;1592.0;1756.0;796.0;1856.0;1256.0;1156.0;1244.0;1256.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]1[C][C]=[C][C]1;71.0853:[C]([C])[C][C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:C(=[C])([C][C])C(=O)O[C];122.0323:C(=[C])([C][C][C])C(=O)O[C];150.0269:C(=[C])([C][C]([C])OC([C])=O)[C]=O;151.0288:C(=[C])([C][C]([C])OC([C])=O)[C]=O;167.0338:C(=[C])([C]([C])[C]O[C]=O)C(=O)O[C];219.1011:[C]1[C]C([C])=C([C][C](C(=[C])C(=O)O[C])[C][O])[C]1 306.183109312 CNP0307742 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA ASTWPPMWLUBJIR 30.02097596016229 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 13 25 1164 1164_CNP0307742 0.326361644451291
0.219482044315234 InChI=1S/C18H26O4/c1-9-7-8-12-15(18(12,4)5)14-10(2)16(20-6)22-17(13(9)14)21-11(3)19/h12-17H,1-2,7-8H2,3-6H3 796.0;696.0;696.0;1244.0;1492.0;1592.0;1492.0;1404.0;1604.0;1256.0;1156.0;1244.0;1156.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C]([C])[C];65.0392:[C]1([C])[C][C]1[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C][C]([C])[C];111.0442:[C](=[C])[C][C]OC([C])=O;122.0323:[C](=[C])[C][C][C]OC([C])=O;150.0269:C1(=[C])[C][C][C](OC([C])=O)O[C]1;151.0288:C1(=[C])[C][C][C](OC([C])=O)O[C]1;167.0338:C1(=[C])[C][C][C](O[C]=O)O[C]1O[C];219.1011:C1(=[C])[C]([C][C](OC([C])=O)O[C]1)[C]2[C]C2([C])[C] 306.183109312 CNP0393400 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H7O2]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA XZWTYQVMLSCUGD 29.620777490813 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 13 25 1164 1164_CNP0393400 0.312414342213129
0.216906657621077 InChI=1S/C18H26O4/c1-12-10-13(2)16-14(11-12)7-9-17(3,21)18(16,22)8-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20) 960.0;1408.0;796.0;696.0;1056.0;1492.0;696.0;796.0;696.0;1256.0;1256.0;1156.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C][C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])([C][C][C])[C];111.0442:[C]([C]=[C][C]=O)=[C][C][O];150.0269:[C]([C]=[C][C]=O)=[C][C]([C]([C])[O])[O];151.0288:[C]([C]=[C][C]=O)=[C][C]([C]([C])[O])[O];167.0338:[C]([C]=[C]C([O])=O)=[C][C]([C]([C])[O])[O];219.1011:[C]([C]=[C][C]=O)=[C]C1([C][C]([C]=[C]C1([C])[O])[C])[O] 306.183109312 CNP0385781 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H4O2+2H]+H+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H8O4-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA QFABOEVEKNNDEB 29.273209394942437 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 12 25 1164 1164_CNP0385781 0.3106076014271935
0.2136028808042095 InChI=1S/C18H26O4/c1-12(7-6-8-13(2)19)15(21)11-18-16(3,4)9-14(20)10-17(18,5)22-18/h6-8,14,20H,9-11H2,1-5H3 796.0;696.0;1244.0;696.0;796.0;796.0;1256.0;1256.0;796.0;1044.0;796.0;696.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C])=[C][C];71.0853:[C][C][C]([C])[C];85.101:[C]([C][C]([C])[C])[C];93.0332:[C]([C]=[C]C([C])=O)=[C];111.0442:[C]([C][C]1C([C])([C])O1)=O;121.0282:[C]([C]=[C]C([C])=O)=[C][C]=O;122.0323:[C]([C]=[C]C([C])=O)=[C][C]=O;189.0569:[C]([C]=[C]C([C])=O)=[C]C([C][C]1[C]([C])O1)=O;219.1011:[C]([C]=[C]C([C])=O)=C([C])C([C][C]1C([C])([C])O1)=O 306.183109312 CNP0017594 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H7O2]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA TZWWPDLYFDCQNO 28.82733949120131 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;189.0569_6.1;219.1011_7.6 12 25 1164 1164_CNP0017594 0.31843366804134904
0.2059711219815472 InChI=1S/C18H26O4/c1-12(6-5-7-13(2)19)8-9-15-14(3)16(20)10-11-18(15,4)17(21)22/h6,8-9,13,19H,5,7,10-11H2,1-4H3,(H,21,22) 796.0;696.0;808.0;696.0;796.0;896.0;1044.0;1044.0;1508.0;896.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]=[C]C([C])=[C];71.0853:[C]([C][C])=[C][C];93.0332:[C](=[C])[C]=C([C])[C]=O;111.0442:[C]([C])=[C][C]([C])C(=O)[O];122.0323:[C]([C])=C([C])[C]([C])C(=O)[O];150.0269:[C]1[C]C([C]=[C]C1([C])C(=O)[O])=O;151.0288:[C]1[C]C([C]=[C]C1([C])C(=O)[O])=O;219.1011:[C](=[C][C]=[C])C1=C([C])C([C][C]C1([C])C(=O)[O])=O 306.183109312 CNP0376815 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;93.0332:[C6H5O]+;111.0442:[C6H7O2]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA JYCOWXFWTZCULN 27.797375374296376 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 11 25 1164 1164_CNP0376815 0.30998240928795573
0.2003744566377673 InChI=1S/C18H26O4/c1-2-3-7-10-15-16(19)12-14-18(15,22)13-9-6-4-5-8-11-17(20)21/h3,7,10,12,14,22H,2,4-6,8-9,11,13H2,1H3,(H,20,21) 796.0;696.0;612.0;1044.0;1072.0;696.0;796.0;696.0;1044.0;896.0;796.0;696.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C]=[C];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];85.101:[C]([C][C][C][C])[C];93.0332:[C]([C])=[C][C]=[C][C]=O;111.0442:[C]1=[C]C(C(=[C])[C]1[O])=O;121.0282:[C]1=[C]C(C(=[C])C1([C])[O])=O;122.0323:[C]1=[C]C(C(=[C])C1([C])[O])=O;219.1011:[C]([C][C][C][C]C1([C]=[C]C([C]1)=O)[O])[C][C][C]=O 306.183109312 CNP0186914 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H5O]+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA JCIAXQFIDQSPBE 27.042062659054167 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 12 25 1164 1164_CNP0186914 0.3078205357539258
0.1976719685798659 InChI=1S/C18H26O4/c1-11-8-16(20)15-9-13(10-19)7-12(2)18(15)14(11)5-3-4-6-17(21)22/h3-6,8,12-16,18-20H,7,9-10H2,1-2H3,(H,21,22) 796.0;696.0;696.0;1044.0;1144.0;1244.0;1256.0;1056.0;696.0;1408.0;1308.0;1244.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];93.0332:[C]([C]=[C][C])=[C][C]=O;111.0442:[C]([C]=[C][C])=[C]C([O])=O;121.0282:[C]([C]=[C][C][C])=[C]C([O])=O;122.0323:[C]([C]=[C][C][C])=[C]C([O])=O;189.0569:[C]([C]=[C][C]1[C]=[C][C]([C][C]1)[O])=[C]C([O])=O;219.1011:[C]([C]=[C][C]1C([C])=[C][C]([C]([C])[C]1)[O])=[C]C([O])=O 306.183109312 CNP0131044 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA KUVSXNIEVWRYCQ 26.677341263805523 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;189.0569_6.1;219.1011_7.6 13 25 1164 1164_CNP0131044 0.3053485292517046
0.1904067377766246 InChI=1S/C18H26O4/c1-4-10-7-8-11-12-6-5-9-17(2,3)18(12,22)16(21)15(20)13(11)14(10)19/h4,10,12,14-15,19-20,22H,1,5-9H2,2-3H3 796.0;696.0;696.0;1056.0;696.0;796.0;696.0;1244.0;1492.0;1592.0;1592.0;1244.0;1056.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C][C][C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C][C][C][C]([C])[C];93.0332:[C]1[C][C][C]([C]=[C]1)[O];111.0442:[C]([C][C])[C][C]([C]=O)[O];122.0323:[C](=[C])[C][C](C(=[C])[C][O])[O];150.0269:[C](=[C])[C][C](C(=[C])[C]([C]=O)[O])[O];151.0288:[C]1[C][C][C](C(=[C]1)[C]([C]=O)[O])[O];219.1011:[C](=[C])[C]1[C][C]C=2[C]([C])[C](C([C](C2[C]1)[O])=O)[O] 306.18310931199994 CNP0073811 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA GHIOOVSMRJABRE 25.696842901337543 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0073811 0.30698741013218533
0.188157848947527 InChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3 1324.0;808.0;808.0;348.0;348.0;1324.0;1684.0;1324.0;1672.0;1572.0;1772.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c]([c])[c]C1([C])[C]O1;111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;151.0288:[C]([C])([C])C(=O)O[c][c][C]1[C]O1;189.0569:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O 306.183109312 CNP0249030 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA XJISCUUMFZZYAN 25.393338184967224 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0249030 0.31016592131946685
0.188157848947527 InChI=1S/C18H26O4/c1-12(2)9-20-10-18(11-21-18)15-7-6-14(5)8-16(15)22-17(19)13(3)4/h6-8,12-13H,9-11H2,1-5H3 1324.0;808.0;808.0;348.0;348.0;1324.0;1684.0;1324.0;1672.0;1572.0;1772.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c]([c])[c]C1([C])[C]O1;111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;151.0288:[C]([C])([C])C(=O)O[c][c][C]1[C]O1;189.0569:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O 306.183109312 CNP0298288 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA SRHOLQWODNSAIG 25.393338184967224 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0298288 0.30942030854790464
0.1838011106990044 InChI=1S/C18H26O4/c1-11(2)6-7-13-8-14(12(3)19)9-15(17(13)21)10-16(20)18(4,5)22/h6,8-9,16,20-22H,7,10H2,1-5H3 796.0;696.0;612.0;1672.0;708.0;448.0;1572.0;1672.0;1672.0;1572.0;1772.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])[c];71.0853:[C][C]=C([C])[C];93.0332:C([C])(c([c][c])[c])=O;111.0442:C([C])([c][c][c][c][O])=O;121.0282:C([C])(c([c][c][c][O])[c])=O;122.0323:C([C])(c([c][c][c][O])[c])=O;151.0288:C([C])([c][c]c([C][C][O])[c][O])=O;219.1011:C([C])(c1[c][c]c(c([c]1)[C][C]C([C])([C])[O])[O])=O 306.183109312 CNP0340987 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;93.0332:[C6H5O]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA BMXLZGPCTIICJM 24.805363097311066 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;219.1011_7.6 11 25 1164 1164_CNP0340987 0.3042713389302396
0.1751645731986142 InChI=1S/C18H26O4/c1-12-10-17(3,21)11-14-8-7-13(2)18(22,16(12)14)9-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20) 960.0;796.0;1244.0;696.0;796.0;1592.0;1256.0;1256.0;1256.0;1508.0;1408.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C][C][C])[C];71.0853:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:[C]([C]=[C][C]=O)=[C][C][O];150.0269:[C]([C]=[C]C([O])=O)=[C][C]([C][C])[O];151.0288:[C]([C]=[C]C([O])=O)=[C][C]([C][C])[O];189.0569:[C]([C]=[C]C([O])=O)=[C]C1([C][C]=[C][C][C]1)[O];219.1011:[C]([C]=[C]C([O])=O)=[C]C1([C]([C])[C]=[C][C]([C])[C]1)[O] 306.183109312 CNP0072607 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;111.0442:[C6H4O2+2H]+H+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WLEJNMDXTCOJFJ 23.63979642697928 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;111.0442_6.7;150.0269_70.8;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0072607 0.2997499168034965
0.1711579128490156 InChI=1S/C14H22N6O2/c1-3-15-13(21)18-6-7-20-11(8-18)9-19(14(20)22)10-12-16-4-5-17(12)2/h4-5,11H,3,6-10H2,1-2H3,(H,15,21) 1527.0;1627.0;610.0;1463.0;1015.0;958.0;1015.0;915.0;1836.0 2 41.0381:[C]([C])[C];43.0541:[C]([C])[C];72.0879:[C]([C])([C])[N][C];93.0332:[c]1[c]nc([C][N])n1;111.0442:[C]1([C])[C]N([C])C([N]1)=O;121.0282:[c]1[c]nc([C][N][C]=O)n1;122.0323:[c]1[c]nc([C][N][C]=O)n1;151.0959:[C]([C])N1[C]([C])[C]N([C][c])C1=O;219.1011:[c]1[c]nc([C]N2[C][C]3[C][N][C][C]N3C2=O)n1 306.180423944 CNP0033795 C14H22N6O2 41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;72.0879:[C4H7N+2H]+H+;93.0332:[C4H4N3-H]+;111.0442:[C5H7N2O]+;121.0282:[C5H4N3O-H]+;122.0323:[C5H4N3O]+;151.0959:[C8H11N2O]+;219.1011:[C10H13N5O]+ UHFFFAOYSA YBBAMKPXUMGTIS 23.09906702441245 41.0381_8.3;43.0541_15.4;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0959_10.0;219.1011_7.6 9 25 1164 1164_CNP0033795 0.2860094846006624
0.1691663266797459 InChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3 1044.0;1044.0;348.0;808.0;1492.0;696.0;796.0;1156.0;796.0;1420.0;1320.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])=C([C])[C];71.0853:[C]([C])([C])[C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])([C])[C][C][C];111.0442:[C][C]C(=[C])C(=O)O[C];121.0282:[C]1[C]C(=[C][C][C]1)C(=O)[O];122.0323:[C]1[C]C(=[C][C][C]1)C(=O)[O];219.1011:[C]1[C]C(=[C][C]2C1=C([C])[C]([C][C]2)[O])C(=O)O[C] 306.183109312 CNP0205841 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WCOZBLGMBYYKTP 22.830287266333517 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0205841 0.30727067401139235
0.163487150822529 InChI=1S/C18H26O4/c1-12(19)5-6-14-16(2)8-4-9-17(3,15(20)21)13(16)7-10-18(14)11-22-18/h5-6,13-14H,4,7-11H2,1-3H3,(H,20,21) 1044.0;796.0;696.0;1244.0;1539.0;1144.0;1592.0;1244.0;1144.0;1244.0;1144.0 2 39.0221:[C](=[C])[C];41.0381:[C][C][C];43.0541:[C][C][C];65.0392:[C](=[C][C][C])[C];71.0853:[C]([C][C])[C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C](=[C])[C]C1([C])[C]O1;111.0442:[C](=[C][C]=O)[C][C]1[C]O1;121.0282:[C](=[C][C]=O)[C]C1([C])[C]O1;122.0323:[C](=[C][C]=O)[C]C1([C])[C]O1;219.1011:[C](=[C][C]=O)[C]C1([C])[C][C][C]C([C])([C]1)C(=O)[O] 306.183109312 CNP0206319 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA VGWWUPWAWILMKH 22.063839127385947 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0206319 0.30705050943263607
0.1456523680275477 InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21) 896.0;696.0;696.0;1584.0;696.0;796.0;1156.0;1772.0;1932.0;1056.0;1056.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C][C][C];65.0392:c([C])([c][C])[c];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])[C]([C])[C][C];93.0332:[C]1[C][c][c]O[C]1[C];111.0442:[C][C]c([c][c][O])[c][O];121.0282:c1([C])[c]c([c][c]c1[O])[O];122.0323:c1([C])[c]c([c][c]c1[O])[O] 306.183109312 CNP0001652 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+ UHFFFAOYSA CNGKBUHOCIWLHJ 19.65689903160129 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5 11 25 1164 1164_CNP0001652 0.2948067596976307
0.1429259748289876 InChI=1S/C18H26O4/c1-12-7-8-14-10-18(22,11-19)9-13(2)17(14)15(12)5-3-4-6-16(20)21/h3-8,12-15,17,19,22H,9-11H2,1-2H3,(H,20,21) 960.0;796.0;696.0;1044.0;1144.0;1592.0;1056.0;696.0;1244.0;1144.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])=[C];85.101:[C]([C])([C])[C][C][C];93.0332:[C]([C]=[C][C])=[C][C]=O;111.0442:[C]([C]=[C][C])=[C]C([O])=O;121.0282:[C]([C]=[C][C][C])=[C]C([O])=O;122.0323:[C]([C]=[C][C][C])=[C]C([O])=O;219.1011:[C]([C]=[C][C][C]1[C]([C])[C][C]([C][C]1)[O])=[C]C([O])=O 306.183109312 CNP0167328 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA DKQRVRCWGGSXND 19.28895145511971 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 10 25 1164 1164_CNP0167328 0.29089660114585647
0.1349703692679124 InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3 1056.0;712.0;612.0;1268.0;448.0;448.0;1880.0;808.0;1508.0;1256.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:C([C])([C])=[C][C];85.101:C([C])([C])=C([C])[C];93.0332:[C]([C][C]=O)[C]([C])[C];111.0442:[C]([C])=C([C])[C]C(=O)[O];122.0323:[C]=[C][C]OC([C][C][C])=O;151.0288:[C](=[C][C][O])C1([C])[C][C]C(=O)O1;219.1011:[C]1=[C][C](C([C])([C])[C]([C][C]=O)[C]1[C])OC([C])=O 306.183109312 CNP0253279 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA CCDSUOOQSHYTJB 18.215281748495205 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;151.0288_5.9;219.1011_7.6 10 25 1164 1164_CNP0253279 0.2973724261684525
0.1324122071385959 InChI=1S/C18H26O4/c1-17(2)8-4-9-18(3,14(17)11-16(20)21)15(19)6-5-13-7-10-22-12-13/h7,10,12,14H,4-6,8-9,11H2,1-3H3,(H,20,21) 1244.0;796.0;696.0;1803.0;1056.0;696.0;796.0;696.0;1803.0;1244.0;448.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C][C]c([c])[c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C]c([c])[c])[C]=O;111.0442:[C]([C]C(=O)[O])[C]([C])[C];122.0323:[C]([C]c1[c][c]o[c]1)[C]=O;219.1011:[C]([C]c1[c][c]o[c]1)C(C([C])([C])[C][C][C]=O)=O 306.183109312 CNP0236089 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H9O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA KKJBGJOIQDHEEU 17.87003823914883 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0236089 0.28532969884275017
0.1307965216206014 InChI=1S/C18H26O4/c1-11(2)17(19)21-10-14(6)15-8-7-13(5)9-16(15)22-18(20)12(3)4/h7-9,11-12,14H,10H2,1-6H3 1324.0;808.0;348.0;1324.0;808.0;1684.0;1324.0;1672.0;1572.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c][c]c([C])[c][c][O];111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]([C])[C]OC([C][C])=O)[O] 306.183109312 CNP0173187 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA ZQXJXXRHBMIAOU 17.65198914372985 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 9 25 1164 1164_CNP0173187 0.2914695221468469
0.1297053829305692 InChI=1S/C18H26O4/c1-3-21-17(19)15-13-9-7-5-6-8-10-14(12-11-13)16(15)18(20)22-4-2/h11-12,17,19H,3-10H2,1-2H3 1572.0;796.0;1256.0;696.0;1920.0;1056.0;696.0;796.0;696.0;1672.0;1672.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c][C])[c];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C][C])[C][C];111.0442:[C]([C])O[C]([c][c][c])[O];122.0323:[C]([C])OC([c][c][c][c])=O;189.0569:[C]([C])OC(c1[c][c][c]c([C])c1[C][O])=O;219.1011:[C]([C])OC(c1c([C][C][C])[c][c][c]c1[C][O])=O 306.183109312 CNP0055645 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H8O2-H]+;122.0323:[C7H7O2-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA WBEAYVNQKNIELW 17.504731647336936 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0055645 0.3847246369745987
0.1255008510705696 InChI=1S/C18H26O4/c1-16-8-4-9-18(3,15(21)22)13(16)7-10-17(2)12(16)6-5-11(19)14(17)20/h5,12-13,19H,4,6-10H2,1-3H3,(H,21,22) 1144.0;796.0;696.0;1244.0;1592.0;1856.0;1144.0;1244.0;1144.0 2 39.0221:[C]([C])[C];41.0381:[C][C][C];43.0541:[C][C][C];71.0853:[C][C][C][C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C])[C][C]([C])[C]=O;111.0442:[C]1[C]=C(C([C][C]1)=O)[O];121.0282:[C]1[C]=C(C([C]([C])[C]1)=O)[O];122.0323:[C]1[C]=C(C([C]([C])[C]1)=O)[O] 306.183109312 CNP0300907 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+ UHFFFAOYSA SBSSQHBZJPPUAW 16.937297973814157 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5 9 25 1164 1164_CNP0300907 0.2899397042952999
0.1208445858051012 InChI=1S/C18H26O4/c1-6-11(2)16(20)22-15-7-8-18(21)10-14(19)12(3)9-17(18,5)13(15)4/h6,9,13,15,21H,7-8,10H2,1-5H3 796.0;696.0;896.0;1303.0;1156.0;1256.0;796.0;1244.0;1144.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])=[C];65.0392:[C]([C])=C([C])[C];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];111.0442:[C]([C])=C([C])C(=O)O[C];121.0282:[C]1=[C][C]([C])[C]([C]C1=O)[O];122.0323:[C]1=[C][C]([C])[C]([C]C1=O)[O] 306.183109312 CNP0214571 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H4+2H]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+ UHFFFAOYSA ZAHFRYNALVXHDX 16.30889942851654 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;111.0442_6.7;121.0282_118.1;122.0323_14.5 9 25 1164 1164_CNP0214571 0.30094098391295654
0.1093504281306546 InChI=1S/C18H26O4/c1-11(19)21-13-9-14(17(3,4)5)16(22-12(2)20)15(10-13)18(6,7)8/h9-10H,1-8H3 1572.0;1584.0;796.0;696.0;1772.0;2167.0;1324.0;1672.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c])[C]([C])[C];71.0853:C([C])([C])([C])[c];111.0442:C([C])(=O)Oc([c])[c][c];167.0338:C([C])(=O)O[c][c][c][c]OC([C])=O;219.1011:[C]([C])Oc([c])[c]c([c]OC([C])=O)C([C])([C])[C] 306.183109312 CNP0180024 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;111.0442:[C6H5O2+H]+H+;167.0338:[C8H7O4]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA HKKDMSVSUGYWCU 14.75767509952266 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;111.0442_6.7;167.0338_37.2;219.1011_7.6 8 25 1164 1164_CNP0180024 0.28144686965101795
0.0986819501877624 InChI=1S/C18H26O4/c1-4-16(19)22-11-14-6-5-8-18(3)9-7-13(10-15(14)18)12(2)17(20)21/h6,13,15H,2,4-5,7-11H2,1,3H3,(H,20,21) 1044.0;960.0;1060.0;1256.0;1144.0;1144.0;1592.0;1144.0;1156.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C][C][C];43.0541:[C][C][C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];93.0332:C(=[C])([C]([C])[C])[C]=O;111.0442:[C]([C])C(=O)O[C][C]=[C];219.1011:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1[C])C(=[C])C(=O)[O] 306.183109312 CNP0316504 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA ZCOQAQRMDNJJKD 13.317882553859176 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;219.1011_7.6 10 25 1164 1164_CNP0316504 0.2924877613278031
0.0950273055722212 InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3 1044.0;960.0;1060.0;1408.0;1044.0;1144.0;1244.0;1508.0;1856.0;708.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];93.0332:C(=[C])([C])[C][C]([C])[O];111.0442:[C]1[C][C]([C])OC([C]1)=O;219.1011:[C]1=[C][C][C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C][C]1 306.183109312 CNP0194542 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H7O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WWSNTLOVYSRDEL 12.824660362027108 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;219.1011_7.6 10 25 1164 1164_CNP0194542 0.28669577057948814
0.091753823457112 InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3 1156.0;796.0;696.0;1492.0;1492.0;1144.0;1244.0;1492.0;708.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];93.0332:[C]([C])[C][C]=[C][C]=O;111.0442:[C]1[C][C]([C])OC([C]1)=O;219.1011:[C]([C])[C]1[C]=[C]C([C]([C])[C]1[C][C][C]O[C]=O)=O 306.183109312 CNP0288375 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H7O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA UXKPJFAFIVQXBC 12.382878959569693 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;219.1011_7.6 9 25 1164 1164_CNP0288375 0.2866677872503884
0.091747326358645 InChI=1S/C16H23N3O3/c20-15-13(18-9-11-5-1-2-6-17-11)12-10-21-16(22-12)14(15)19-7-3-4-8-19/h1-2,5-6,12-16,18,20H,3-4,7-10H2/p+1 1224.0;753.0;653.0;1530.0;665.0;405.0;2020.0;696.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c][c][c][C];72.0879:[C]1[C][C][N][C]1;111.0442:[c]([C][N][C][C][O])[n+][c];151.0959:[c]1[c][c]c([C][N][C][C][O])[n+][c]1;219.1011:[c]1[c][c]c([C][N][C]2[C]3[C]O[C]([C][C]2)O3)[n+][c]1 306.18121804809 CNP0037870 C16H24N3O3+ 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;72.0879:[C4H8N+H]+H+;111.0442:[C5H8N2O-H]+;151.0959:[C8H11N2O]+;219.1011:[C12H14N2O2]+H+ UHFFFAOYSA BXOVPKHZCWLPAG 12.38200212653021 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;72.0879_9.1;111.0442_6.7;151.0959_10.0;219.1011_7.6 8 25 1164 1164_CNP0037870 0.2691184612687657
0.0848380727628976 InChI=1S/C16H23N3O3/c20-15-13(18-9-11-3-5-17-6-4-11)12-10-21-16(22-12)14(15)19-7-1-2-8-19/h3-6,12-16,18,20H,1-2,7-10H2/p+1 1529.0;753.0;653.0;1530.0;665.0;405.0;696.0 2 39.0221:[c]([c])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([c])[C];72.0879:[C]1[C][C][N][C]1;151.0959:[c]1[c]c([c][c][n+]1)[C][N][C][C][O];219.1011:[c]1[c]c([c][c][n+]1)[C][N][C]2[C]3[C]O[C]([C][C]2)O3 306.18121804809 CNP0304425 C16H24N3O3+ 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;72.0879:[C4H8N+H]+H+;151.0959:[C8H11N2O]+;219.1011:[C12H14N2O2]+H+ UHFFFAOYSA CQGOCSGITJFNBX 11.44954560588067 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;72.0879_9.1;151.0959_10.0;219.1011_7.6 7 25 1164 1164_CNP0304425 0.26708333219031466
0.0809164754667723 InChI=1S/C13H26N2O6/c1-8(13(19)20)5-6-14-12(18)11(17)10(16)9(7-21-4)15(2)3/h8-11,16-17H,5-7H2,1-4H3,(H,14,18)(H,19,20) 896.0;696.0;696.0;796.0;753.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];72.0879:[C]([C])N([C])[C];189.0569:[C]([C][C]C(=O)[O])N=C([C]([C][O])[O])[O];219.1011:[C]([C][C]([C])C(=O)[O])N=C([C]([C]([C])[O])[O])[O] 306.179086552 CNP0356737 C13H26N2O6 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;72.0879:[C4H8N+H]+H+;189.0569:[C7H11NO5]+;219.1011:[C9H15NO5+H]+H+ UHFFFAOYSA FZGZSMWACJEAKR 10.92029611178417 39.0221_4.5;41.0381_8.3;43.0541_15.4;72.0879_9.1;189.0569_6.1;219.1011_7.6 6 25 1164 1164_CNP0356737 0.29738806487772296
0.0791620477659708 InChI=1S/C18H26O4/c1-11(17(20)21-5)14-6-8-18(4)9-7-16(22-13(3)19)12(2)15(18)10-14/h14,16H,1,6-10H2,2-5H3 1044.0;1044.0;1144.0;1244.0;1144.0;1592.0;1492.0;1156.0;796.0;1856.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];93.0332:C(=[C])([C]([C])[C])[C]=O;111.0442:C(=[C])([C][C])C(=O)O[C];122.0323:C(=[C])([C][C][C])C(=O)O[C] 306.183109312 CNP0292228 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+ UHFFFAOYSA ZZAYEDCFAAESIL 10.683522699584122 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5 10 25 1164 1164_CNP0292228 0.285413350614508
0.0732929792790722 InChI=1S/C18H26O4/c1-10-8-15(22-12(3)19)18-11(2)13(16(20)21-5)9-17(18,4)7-6-14(10)18/h9-11,14-15H,6-8H2,1-5H3 1408.0;796.0;696.0;1256.0;1756.0;1756.0;796.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C]([C])([C])[C][C];85.101:[C][C][C][C]([C])[C];111.0442:[C]([C])C(=[C])C(=O)O[C];219.1011:[C]1[C][C]C2([C]([C])C(=[C]C12[C])C(=O)O[C])[C][O] 306.183109312 CNP0240882 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA NQYWCGLNDMRPDO 9.891447100547536 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0240882 0.2855043033775079
0.0701121466198006 InChI=1S/C18H26O4/c1-11-10-12-14-16(2,15(20)21-12)7-5-8-17(14,3)18(11)9-4-6-13(19)22-18/h11-12,14H,4-10H2,1-3H3 1492.0;796.0;696.0;1256.0;1492.0;1044.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C][C][C][C][C];111.0442:[C]1[C][C][C]([C])OC1=O;219.1011:[C]1[C][C]C2([C])[C]3[C]([C][C][C]2[O])OC(C13[C])=O 306.183109312 CNP0240149 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;111.0442:[C6H7O2]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA AKCKRZRPYZPWJE 9.462169449477033 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;111.0442_6.7;219.1011_7.6 6 25 1164 1164_CNP0240149 0.2770246330901142
0.0693930377846287 InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22) 896.0;696.0;696.0;960.0;696.0;796.0;696.0;796.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C][C])[C]=[C];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C][C])[C][C];93.0332:[C]=[C][C]=[C]C([C])=O 306.183109312 CNP0347221 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H6O-H]+ UHFFFAOYSA PQPRTPXWQQQKJC 9.365120222216731 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6 8 25 1164 1164_CNP0347221 0.2737840115966743
0.0676399197177489 InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3 796.0;696.0;1144.0;1044.0;1156.0;1156.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];93.0332:C(=[C])(C([C])=O)[C][C];111.0442:C(=[C])([C]=O)[C]([C])O[C];219.1011:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1[C]C([C]=[C])=O 306.183109312 CNP0172621 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA DZYFVCXNJAYEPO 9.128523555112665 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0172621 0.2783195608633309
0.0660988723196571 InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3 796.0;696.0;1060.0;1156.0;1156.0;1156.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C][C][C];65.0392:[C][C][C]=[C][C];93.0332:[C]([C])=C([C])C([C])=O;111.0442:[C]([C])=C([C]O[C])[C]=O;219.1011:C([C])(=O)O[C]C1([C])[C][C][C]1[C]C(C(=[C])[C])=O 306.183109312 CNP0233412 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA KCFAQTZVEDBYAS 8.920547443790722 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0233412 0.2826704434304692
0.0659650250132161 InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3 1244.0;808.0;708.0;1244.0;1156.0;1256.0;1592.0;1516.0;696.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]1([C])[C][C]1[C];71.0853:[C]([C][C][C])[C];72.0879:[C]([C][C][C])[C];85.101:[C]([C])([C])[C]([C])[C];93.0332:C(=[C])([C][C][C])[C]=O;111.0442:C1(=[C])[C][C]([C])OC1=O 306.183109312 CNP0082031 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H6O2]+H+ UHFFFAOYSA USWATMHRMOTLRP 8.902483727944611 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7 9 25 1164 1164_CNP0082031 0.28126036505765234
0.0471505511956589 InChI=1S/C18H26O4/c1-16(10-15(21)22)13-5-4-11-12(19)6-8-17(11,2)18(13,3)9-7-14(16)20/h11,13H,4-10H2,1-3H3,(H,21,22) 1244.0;1044.0;1144.0;1592.0;1244.0;1056.0;1256.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];85.101:[C][C][C][C]([C])[C];93.0332:[C]1[C]C([C]([C])[C]1)=O;111.0442:C([C])([C]([C])[C][C]=O)=O;122.0323:[C][C]C([C]([C])[C][C]=O)=O 306.183109312 CNP0323942 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+ UHFFFAOYSA AMBRJIMESGEXMH 6.363326849324686 39.0221_4.5;41.0381_8.3;43.0541_15.4;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5 7 25 1164 1164_CNP0323942 0.26250588634240746
0.047137612649792 InChI=1S/C18H26O4/c1-15-5-3-13(20)8-12(15)2-6-16-9-17(21,7-4-14(15)16)18(22,10-16)11-19/h3,5,12,14,19,21-22H,2,4,6-11H2,1H3 1439.0;1392.0;1492.0;1492.0;1592.0;1592.0;1044.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C][C][C][C][C];85.101:[C][C][C]([C])[C][C];93.0332:[C]1=[C]C([C][C][C]1)=O 306.183109312 CNP0078677 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H5O]+ UHFFFAOYSA XWOCMLGYYIIDPY 6.361580693782103 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6 7 25 1164 1164_CNP0078677 0.26819919550422167
0.0427989283865873 InChI=1S/C18H26O4/c1-16-7-3-8-17(2,15(20)21)12(16)6-9-18-10-11(14(19)22-18)4-5-13(16)18/h11-13H,3-10H2,1-2H3,(H,20,21) 1144.0;796.0;696.0;1244.0;1592.0;1392.0 2 39.0221:[C]([C])[C];41.0381:[C][C][C];43.0541:[C][C][C];71.0853:[C][C][C][C][C];85.101:[C]([C][C])[C]([C])[C];111.0442:[C]1([C])[C][C]([C])OC1=O 306.183109312 CNP0285910 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;111.0442:[C6H7O2]+ UHFFFAOYSA FDHDJFKBIUMVQY 5.776042129275682 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7 6 25 1164 1164_CNP0285910 0.27023205596112615
0.0368656294476207 InChI=1S/C18H26O4/c1-13(21-15(3)19)5-7-17-9-11-18(12-10-17)8-6-14(2)22-16(4)20/h9-14H,5-8H2,1-4H3 1572.0;808.0;708.0;1572.0;1784.0;1672.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];71.0853:[C]([C][C][C])[c];111.0442:[C]([C][C]OC([C])=O)[c] 306.183109312 CNP0304634 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H8+2H]+H+;111.0442:[C6H8O2-H]+ UHFFFAOYSA KLOYZTASLWUIKP 4.975298140372489 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;111.0442_6.7 6 25 1164 1164_CNP0304634 0.2739082543581056
0.0301739411688949 InChI=1S/C21H24NO/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3/q+1 796.0;696.0;1756.0;1224.0;1604.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c]([c][c][c])[c];71.0853:[C]([C])([C][C])[C] 306.18524080809 CNP0360751 C21H24NO+ 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+;71.0853:[C5H8+2H]+H+ UHFFFAOYSA TZFCVBGVAMRQAM 4.072203720232454 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5 5 25 1164 1164_CNP0360751 0.25976227048568595
0.0074023651705881 InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2 1349.0;1306.0;1449.0;1406.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C][C]=[C])[C] 306.184446704 CNP0085495 C19H22N4 39.0221:[C3H3]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+ UHFFFAOYSA WUPRCGRRQUZFAB 0.9990056922780222 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4 4 25 1164 1164_CNP0085495 0.244397114410657
0.0072680993109058 InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2 1349.0;1306.0;1449.0;1570.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C][C])[C]=[C] 306.184446704 CNP0047778 C19H22N4 39.0221:[C3H3]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+ UHFFFAOYSA PXOPDYTVWWQZEK 0.9808854894766073 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4 4 25 1164 1164_CNP0047778 0.24453122148872947
1.0 InChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17) 1532.0;1332.0;1432.0;808.0;1156.0;1156.0;1520.0;1244.0;1532.0;1056.0;796.0;1144.0;808.0;808.0;696.0;1068.0;1420.0;448.0;708.0;348.0;448.0;1639.0;720.0;360.0;460.0 2 77.0381:[C]([C])=[C][C][C][C];79.0547:[C]([C])=[C][C][C][C];81.0699:[C]([C])=[C][C][C][C];83.0499:[C]([C])=[C][C][C][O];87.0444:[C](=[C])[C]([C][O])[O];107.0489:[C]([C])=[C][C]([C][C]=[C])[O];109.0287:[C]([C])=[C][C]([C]([C])[O])[O];111.044:[C]([C])=[C][C]O[C][C][O];121.0276:[C]([C])=[C][C][C][C]C(=O)[O];125.0598:[C]([C])=[C][C]([C]([C]=[C])[O])[O];135.0446:[C]([C])=[C][C]1[C]([C]=[C][C]O1)[O];141.0921:[C]([C])=[C][C]O[C][C]([C]=[C])[O];153.0542:[C]([C])=[C][C]([C]C(=[C])C(=O)[O])[O];163.0368:[C]([C])=[C][C]1[C][C]=C([C]O1)C(=O)[O];169.0466:[C](=[C])[C]1[C]([C]=C([C]O1)C(=O)[O])[O];181.0492:[C]([C])=[C][C][C](C(=[C][C][O])C(=O)[O])[O];181.1212:[C]([C])=[C][C][C]O[C]([C]=[C][C])[C]([C])[O];182.0547:[C]([C])=[C][C]1[C]([C]=C([C]O1)C(=O)[O])[O];191.1064:[C]([C])=[C][C][C]1[C]=[C][C]([C]([C]=[C][C])O1)[O];209.1171:[C]([C])=[C][C]([C]1[C]=[C][C]([C]([C]=[C][C])O1)[O])[O];210.121:[C]([C])=[C][C]([C]1[C]=[C][C]([C]([C]=[C][C])O1)[O])[O];211.122:[C]([C])=[C][C]([C](C(=[C])[C][O])O[C][C]=[C][C])[O];219.1002:[C]([C])=[C][C][C]1C(=[C][C][C]([C]=[C][C])O1)C(=O)[O];237.1116:[C]([C])=[C][C][C]1C(=[C][C]([C]([C]=[C][C])O1)[O])C(=O)[O];238.1145:[C]([C])=[C][C][C]1C(=[C][C]([C]([C]=[C][C])O1)[O])C(=O)[O] 254.115423676 CNP0234362 C13H18O5 77.0381:[C6H7-2H]+;79.0547:[C6H7]+;81.0699:[C6H7+H]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H5O2+H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H7O2-2H]+;111.044:[C6H9O2-2H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H10O3-H]+;163.0368:[C9H8O3-H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H9O4]+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H11O4-H]+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ZJPNWNNXUHAYDP 472.32941640772486 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0234362 1.0
0.9988708479223396 InChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18) 1060.0;960.0;1160.0;960.0;448.0;1160.0;960.0;448.0;796.0;972.0;696.0;960.0;348.0;612.0;796.0;1172.0;908.0;796.0;696.0;1172.0;708.0;348.0;448.0;720.0;360.0;460.0 2 77.0381:[C](=[C][C])C([C])=[C];79.0547:[C](=[C][C])C([C])=[C];81.0699:[C](=[C][C])C([C])=[C];83.0499:[C]([C])=C([C])[C][O];87.0444:[C]([C])=[C]C(=O)[O];91.0543:[C](=[C][C]=[C][C])[C][C];93.0701:[C](=[C][C]=[C][C])[C][C];105.0456:[C]([C])([C][O])C(=O)[O];105.0701:[C](=[C][C]=[C][C])C([C])=[C];107.0489:[C](=[C][C])C([C])=[C][C]=O;107.0851:[C](=[C][C]=[C][C])C([C])=[C];109.0287:[C](=[C][C])[C]=[C]C(=O)[O];111.044:[C](=[C])C([C])=[C]C(=O)[O];125.0598:[C](=[C][C])C([C])=[C]C(=O)[O];135.0446:[C](=[C][C]=[C][C])[C]=[C]C(=O)[O];141.0921:[C]([C])=C([C])[C][C]([C])C(=O)[O];149.059:[C]=[C][C]=C([C])[C][C]([C])C(=O)[O];153.0542:[C]=[C][C]=[C][C]([C]([C])C(=O)[O])[O];163.1131:[C](=[C][C]=C([C])[C]([C][C])[O])C([C])=[C];181.1212:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])[C][C];191.1064:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])C([C])=[C];209.1171:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C];210.121:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C];219.1002:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])C([C])=[C][C]=O;237.1116:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C][C]=O;238.1145:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C][C]=O 254.115423676 CNP0363181 C13H18O5 77.0381:[C6H6-H]+;79.0547:[C6H6]+H+;81.0699:[C6H6+2H]+H+;83.0499:[C5H7O]+;87.0444:[C4H5O2+H]+H+;91.0543:[C7H9-2H]+;93.0701:[C7H9]+;105.0456:[C4H7O3+H]+H+;105.0701:[C8H10-H]+;107.0489:[C7H6O]+H+;107.0851:[C8H10]+H+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H10O2+2H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H10O3-H]+;163.1131:[C11H14O]+H+;181.1212:[C11H14O2+2H]+H+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA GQDNQARAYQKEDE 471.796084665848 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;105.0456_13.4;105.0701_46.8;107.0489_90.5;107.0851_21.9;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.1131_17.5;181.1212_24.0;191.1064_115.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 26 47 786 786_CNP0363181 0.9976606484012415
0.9630678135527642 InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18) 696.0;796.0;1420.0;1320.0;796.0;1056.0;1044.0;1508.0;1156.0;708.0;348.0;448.0;1256.0;720.0;360.0;1420.0;460.0;1144.0;1044.0;696.0;448.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0547:[C][C]C([C])([C])[C];81.0699:[C][C]C([C])([C])[C];83.0499:[C]([C][C]([C])[C])=O;87.0444:[C]([C]C(=O)[O])[C];107.0489:[C][C]C([C])([C])[C][C]=O;109.0287:C([C])([C]([C])[C]=[C][O])=O;111.044:C([C])([C][C]=C([C])[O])=O;125.0598:C=1([C][C]([C])[C]C([C]1)=O)[O];141.0921:C=1([C]C([C])([C])[C]C([C]1)=O)[O];153.0542:C([C])([C]C(=C([C])[O])C([C])=O)=O;169.0466:C([C])([C]([C]C(=O)[O])[C]=C([C])[O])=O;181.0492:C([C])([C]([C]C(=O)[O])C(=[C])C([C])=O)=O;181.1212:C([C])([C]([C])[C]=C([C]C([C])([C])[C])[O])=O;182.0547:C([C])([C]([C]C(=O)[O])C(=[C])C([C])=O)=O;191.1064:C([C])([C]([C])C1=[C][C]C([C])([C])[C]C1=O)=O;209.1171:C([C])([C]([C])C1=C([C]C([C])([C])[C]C1=O)[O])=O;210.121:C([C])([C]([C])C1=C([C]C([C])([C])[C]C1=O)[O])=O;211.122:C([C])([C]([C]C(=O)[O])[C]=[C][C]C([C])([C])[C])=O;219.1002:C([C])([C]([C][C]=O)C1=[C][C]C([C])([C])[C]C1=O)=O;237.1116:C([C])([C]([C]C(=O)[O])C1=[C][C]C([C])([C])[C]C1=O)=O;238.1145:C([C])([C]([C]C(=O)[O])C1=[C][C]C([C])([C])[C]C1=O)=O 254.115423676 CNP0076962 C13H18O5 57.0693:[C4H8]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H8O4]+H+;181.1212:[C11H16O2]+H+;182.0547:[C9H8O4+H]+H+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA JSHYQFFZRQCDTK 454.8852583364407 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0076962 0.979071751567822
0.8955533817008331 InChI=1S/C16H15NO2/c18-16(19)15-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-17(13)15/h1-3,6-7,9-10H,4-5,8,11H2/p+1 653.0;348.0;448.0;1784.0;2142.0;1013.0;1113.0;1324.0;1324.0;2242.0;348.0;448.0;1224.0;1203.0;2648.0;360.0;460.0;2549.0;1001.0;2549.0;1672.0;1001.0;1001.0 2 57.0693:[C]([C][C])[C];77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;81.0699:[C]([C][C][c][c])[C];91.0543:[c]1[c][c][c]c([c]1)-[c];93.0701:[C]([C][C][c][c][c])[C];103.0527:[c]1[c][c][c]c([c]1)-[c][c];105.0701:[c]([c])c([c][c])-[c][c][c];109.0287:[c]([c])[c]-[c][c]C(=O)[O];121.0276:[c]1[c][c][n+]c([c]1)C(=O)[O];135.0446:[c]([c])c([c][c])-[c][c]C(=O)[O];145.1005:[C]1[C][C]c2[c][c]c(-[c])[c][n+]2[C]1;149.059:[C]([C])c1[c][c][c]c(C(=O)[O])[n+]1;153.0542:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+][c]2;169.0466:[C]1[C][C]c2[c][c]c(-[c])c([C]=O)[n+]2[C]1;181.0492:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+]c2[C]=O;182.0547:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+]c2[C]=O;191.1064:[C]1[C][C]c2[c][c]c(-[c])c(C(=O)[O])[n+]2[C]1;209.1171:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3[c]2;210.121:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3[c]2;219.1002:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C];237.1116:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C]=O;238.1145:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C]=O 254.11755517209 CNP0371706 C16H16NO2+ 57.0693:[C4H8]+H+;77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;81.0699:[C6H9]+;91.0543:[C7H5+H]+H+;93.0701:[C7H10-H]+;103.0527:[C8H6]+H+;105.0701:[C8H6+2H]+H+;109.0287:[C6H3O2+H]+H+;121.0276:[C6H3NO2]+;135.0446:[C8H5O2+H]+H+;145.1005:[C10H9N+H]+H+;149.059:[C8H7NO2]+;153.0542:[C11H6N]+H+;169.0466:[C11H9NO-2H]+;181.0492:[C12H6NO]+H+;182.0547:[C12H6NO+H]+H+;191.1064:[C11H11NO2+H]+H+;209.1171:[C15H14N]+H+;210.121:[C15H14N+H]+H+;219.1002:[C16H14N-H]+;237.1116:[C16H14NO]+H+;238.1145:[C16H14NO+H]+H+ UHFFFAOYSA FTVBYMZJTQJEGA 422.996206140719 57.0693_13.7;77.0381_19.4;79.0547_23.1;81.0699_18.4;91.0543_40.6;93.0701_17.2;103.0527_13.4;105.0701_46.8;109.0287_12.5;121.0276_14.7;135.0446_30.6;145.1005_23.1;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0371706 0.9554997867607478
0.8739609944277512 InChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3 696.0;908.0;796.0;1520.0;1256.0;1056.0;1056.0;1256.0;1056.0;1256.0;972.0;1256.0;1044.0;708.0;448.0;348.0;1268.0;348.0;1168.0;808.0;708.0;708.0;1280.0;360.0;460.0 2 57.0693:[C]([C][C])[C];81.0699:[C]([C][C][C][C])[C];83.0499:[C]([C][C])[C][C]=O;87.0444:[C]([C])C([c]o)=O;107.0489:[C]([C][C])[C]C([c][c])=O;109.0287:c([c][c][C]=O)([c])O[C];111.044:[C]([C])[C]C(c([c])o)=O;121.0276:c([c][c]C([C])=O)([c])O[C];125.0598:[C]([C][C])[C]C(c([c])o)=O;135.0446:[C]([C])C([c][c]c([c])O[C])=O;141.0921:[C]([C][C][C]([C])[O])[C]C([c])=O;149.059:[C]([C])[C]C([c][c]c([c])O[C])=O;153.0542:[C]([C][C])[C]C(c([c])oc=O)=O;163.0368:[C]([C])[C]C(c1[c][c][c]c(=O)o1)=O;169.0466:c1([c]c(C([C])=O)oc([c]1)=O)O[C];181.0492:[C]([C])C(c1[c]c([c]c(=O)o1)O[C])=O;181.1212:[C]([C][C][C]([C])[O])[C]C([c][c][c][c])=O;182.0547:[C]([C])C(c1[c]c([c]c(=O)o1)O[C])=O;191.1064:[C]([C][C][C][C])[C]C([c][c]c([c])O[C])=O;209.1171:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;210.121:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;211.122:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;219.1002:[C]([C][C][C][C])[C]C([c][c]c([c]c=O)O[C])=O;237.1116:[C]([C][C][C][C])[C]C(c1[c]c([c]c(=O)o1)O[C])=O;238.1145:[C]([C][C][C][C])[C]C(c1[c]c([c]c(=O)o1)O[C])=O 254.115423676 CNP0354796 C13H18O5 57.0693:[C4H8]+H+;81.0699:[C6H11-2H]+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;107.0489:[C7H9O-2H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H9O2-2H]+;141.0921:[C8H13O2]+;149.059:[C9H11O2-2H]+;153.0542:[C8H9O3]+;163.0368:[C9H7O3]+;169.0466:[C8H7O4+H]+H+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H17O3-2H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA AZPOYAIHHJGXTN 412.7974864611746 57.0693_13.7;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0354796 0.9526486119214514
0.8454010639503747 InChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3 796.0;1044.0;960.0;1408.0;1268.0;712.0;1308.0;1168.0;808.0;708.0;708.0;720.0;360.0;1420.0;460.0;808.0;972.0;1268.0;1056.0;972.0;708.0;808.0;1060.0 2 83.0499:[c]([C])c([c])O[C];87.0444:[C]([C])([C]([C])[O])[O];107.0489:C([C])(=[C])[c][c][c]O[C];109.0287:c1([C])[c][c][c]oc1=O;111.044:c([C])(c([c])O[C])c=O;121.0276:c([C])(c([c][c])O[C])c=O;125.0598:[C](=[C][C]([C]([C])[O])[O])[c][c];135.0446:[C]([C])c1[c][c]c([C])c(=O)o1;141.0921:C([C])(=[C][C]([C]([C])[O])[O])[c][c];149.059:C([C])(=[C])c1[c][c]c([C])c(=O)o1;153.0542:c1([C])c([c]c([C])oc1=O)O[C];163.0368:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];169.0466:[C](=[C][C]([C]([C])[O])[O])c([c])oc=O;181.0492:C([C])(=[C][C][O])c([c][c]O[C])oc=O;181.1212:C([C])(=[C][C]([C]([C])[O])[O])[c][c][c][c][C];182.0547:C([C])(=[C][C][O])c([c][c]O[C])oc=O;191.1064:C([C])(=[C][C]([C][C])[O])[c][c]c([c][C])O[C];209.1171:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];210.121:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];211.122:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];219.1002:C([C])(=[C][C][C][C])c1[c]c(c([C])c(=O)o1)O[C];237.1116:C([C])(=[C][C]([C][C])[O])c1[c]c(c([C])c(=O)o1)O[C];238.1145:C([C])(=[C][C]([C][C])[O])c1[c]c(c([C])c(=O)o1)O[C] 254.115423676 CNP0427008 C13H18O5 83.0499:[C5H7O]+;87.0444:[C4H8O2-H]+;107.0489:[C7H8O-H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H7O2]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H6O2]+H+;141.0921:[C8H12O2]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H10O4-H]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H10O4]+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA AFUDNHIBDYALNP 399.3077911661502 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0427008 0.9373073659971388
0.8383508720016183 InChI=1S/C13H18O5/c1-6(10-4-8(14)12(16)18-10)11-7(2)13(3,17)5-9(11)15/h4,7,9,11,14-15,17H,5H2,1-3H3 1256.0;1156.0;1332.0;696.0;796.0;1156.0;972.0;696.0;796.0;1068.0;808.0;708.0;708.0;720.0;360.0;460.0;808.0;1168.0;1156.0;1404.0;960.0;1156.0;1144.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])=[C][C]=[C][O];87.0444:[C]([C][C]([C])[O])[O];109.0287:[C]([C])=C1[C]=[C]C(=O)O1;111.044:[C]([C])=[C][C]=C([C]=O)[O];121.0276:C([C])(=C1[C]=[C]C(=O)O1)[C];125.0598:C([C])(=[C][C]=[C][O])[C][C][O];141.0921:[C]1([C])[C]([C])[C]([C]C1([C])[O])[O];149.059:C([C])(=C1[C]=[C]C(=O)O1)[C][C][C];153.0542:[C]([C])[C][C]=C1[C]=C(C(=O)O1)[O];163.0368:C([C])(=C1[C]=[C]C(=O)O1)[C][C]([C])[O];163.1131:C([C])(=[C][C])[C]1[C]([C])C([C])([C][C]1)[O];169.0466:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C][O];181.0492:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C]([C])[O];181.1212:C([C])(=[C][C])[C]1[C]([C])C([C])([C][C]1[O])[O];182.0547:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C]([C])[O];191.1064:C([C])(=[C][C]=[C])[C]1[C]([C])C([C])([C][C]1[O])[O];209.1171:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];210.121:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];211.122:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];219.1002:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2)[O];237.1116:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2[O])[O];238.1145:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2[O])[O] 254.115423676 CNP0387003 C13H18O5 57.0693:[C4H6+2H]+H+;83.0499:[C5H5O+H]+H+;87.0444:[C4H8O2-H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H5O2+H]+H+;121.0276:[C7H3O2+H]+H+;125.0598:[C7H8O2]+H+;141.0921:[C8H13O2]+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H8O3-H]+;163.1131:[C11H15O]+;169.0466:[C8H8O4]+H+;181.0492:[C9H10O4-H]+;181.1212:[C11H17O2]+;182.0547:[C9H10O4]+;191.1064:[C12H15O2]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ACOBBIYNRWPMSV 395.9777781174316 57.0693_13.7;83.0499_59.3;87.0444_19.4;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;163.1131_17.5;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0387003 0.9191622611315605
0.8369328971236553 InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15) 820.0;1572.0;720.0;1584.0;820.0;1684.0;348.0;448.0;1203.0;360.0;460.0;1584.0;1672.0;1684.0;1684.0;1684.0;1772.0;1584.0 2 83.0499:[C]([C])O[c][c][c];87.0444:[C]([C])O[c][c][O];109.0287:[C]([C])O[c][c][c][C]=O;111.044:[C]([C])O[c]c([c])O[C];121.0276:[C]([C])O[c][c]c([c])[C]=O;125.0598:[C]([C])O[c]c([c])O[C][C];141.0921:[C]([C])O[c]c([c][c])O[C][C];149.059:[C]([C])Oc([c][c][c])[c]O[C][C];153.0542:[C]([C])O[c][c][c]c([c])C(=O)[O];163.0368:[C]([C])Oc1[c][c]c([c][c]1)C(=O)[O];169.0466:[C]([C])O[c]c([c][c]C(=O)[O])O[C];181.0492:[C]([C])Oc1c([c]c([c][c]1)C(=O)[O])[O];182.0547:[C]([C])Oc1c([c]c([c][c]1)C(=O)[O])[O];209.1171:[C]([C])Oc1[c][c][c]c(c1O[C][C])O[C][C];210.121:[C]([C])Oc1[c][c][c]c(c1O[C][C])O[C][C];219.1002:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C];237.1116:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C]=O;238.1145:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C]=O 254.115423676 CNP0329033 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H5O2+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H8O2-H]+;121.0276:[C7H6O2-H]+;125.0598:[C7H10O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H8O3]+H+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA YCENSLDYFDZUMO 395.3080268708425 83.0499_59.3;87.0444_19.4;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 18 47 786 786_CNP0329033 0.9308313979935318
0.8191761135127247 InChI=1S/C13H18O5/c1-2-4-9(7-14)5-3-6-10(16)12(17)13-11(8-15)18-13/h2-7,10-13,15-17H,8H2,1H3 1160.0;960.0;1060.0;612.0;696.0;796.0;696.0;1291.0;448.0;1091.0;696.0;1191.0;796.0;696.0;1160.0;1060.0;796.0;960.0;1056.0;696.0;1651.0;696.0;808.0;908.0;1168.0;720.0;360.0;460.0 2 77.0381:[C]([C])=[C][C]=[C][C];79.0547:[C]([C])=[C][C]=[C][C];81.0699:[C]([C])=[C][C]=[C][C];83.0499:[C]([C])=[C][C][C]=O;87.0444:[C](=[C])[C]([C][O])[O];91.0543:[C]([C])=[C][C]=[C][C]=[C];93.0701:[C]([C])=[C][C]=[C][C]=[C];103.0527:[C]([C])=[C]C(=[C][C]=[C])[C];105.0456:[C]1([C][O])[C]([C][O])O1;105.0701:[C]([C])=[C]C(=[C][C]=[C])[C];107.0489:[C](=[C])C(=[C][C]=[C])[C]=O;107.0851:[C]([C])=[C]C(=[C][C]=[C])[C];109.0287:[C]([C]=[C][C][O])=[C][C]=O;111.044:[C]([C]=[C][C][O])=[C][C]=O;121.0276:[C]([C]=[C][C][O])=C([C])[C]=O;125.0598:[C]([C]=[C][C][O])=C([C])[C]=O;135.0446:[C](=[C])C(=[C][C]=[C][C][O])[C]=O;153.0542:[C]([C]=[C][C]([C][O])[O])=C([C])[C]=O;169.0466:[C]([C]=[C][C]([C]([C][O])[O])[O])=[C][C]=O;181.0492:[C]([C]=[C][C]([C]([C]1[C]O1)[O])[O])=[C][C]=O;181.1212:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C])[O])[O])[C];182.0547:[C]([C]=[C][C]([C]([C]1[C]O1)[O])[O])=[C][C]=O;209.1171:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O];210.121:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O];211.122:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C][C][C][O])[O])[O];219.1002:[C]([C])=[C]C(=[C][C]=[C][C][C]([C]1[C]([C])O1)[O])[C]=O;237.1116:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O])[C]=O;238.1145:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O])[C]=O 254.115423676 CNP0156629 C13H18O5 77.0381:[C6H7-2H]+;79.0547:[C6H7]+;81.0699:[C6H7+H]+H+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;91.0543:[C7H8-H]+;93.0701:[C7H8]+H+;103.0527:[C8H9-2H]+;105.0456:[C4H7O3+H]+H+;105.0701:[C8H9]+;107.0489:[C7H6O]+H+;107.0851:[C8H9+H]+H+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H8O2-H]+;153.0542:[C8H9O3]+;169.0466:[C8H9O4]+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA VAEGPTFYQCVMTP 386.92097563061344 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;103.0527_13.4;105.0456_13.4;105.0701_46.8;107.0489_90.5;107.0851_21.9;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 28 47 786 786_CNP0156629 0.9091804960059687
0.8185259637564669 InChI=1S/C13H18O5/c1-3-5-7-10(14)11(15)9-12(17-7)8(6-4-2)18-13(9)16/h3-12,14-15H,1-2H3 808.0;808.0;1168.0;1404.0;1156.0;1068.0;1168.0;808.0;708.0;708.0;1520.0;720.0;360.0;1528.0;460.0;1056.0;1056.0;708.0;1068.0;1256.0;808.0 2 83.0499:[C]([C])=[C][C][C][O];87.0444:[C](=[C])[C]([C][O])[O];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:[C]([C])=[C][C][C][C][C]=O;109.0287:[C](=[C])[C]1[C][C]C(=O)O1;111.044:[C]([C])=[C][C]([C])O[C]=O;125.0598:[C]([C])=[C][C]1[C][C]C(=O)O1;135.0446:[C]([C])=[C][C]1[C][C]([C])C(=O)O1;141.0921:[C]([C])=[C][C]1[C][C]([C][C]O1)[O];153.0542:[C]([C])=[C][C]1[C][C]([C][O])C(=O)O1;169.0466:[C]([C])=[C][C]1[C]([C]([C][O])C(=O)O1)[O];181.0492:[C]([C])=[C][C]1[C]([C]([C]([C])[O])C(=O)O1)[O];181.1212:[C]([C])=[C][C]O[C]([C][C]=[C][C])[C][C][O];182.0547:[C]([C])=[C][C]1[C]([C]([C]([C])[O])C(=O)O1)[O];191.1064:[C]([C])=[C][C]1[C][C]([C][C]([C][C]=[C][C])O1)[O];209.1171:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];210.121:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];211.122:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];219.1002:[C]([C])=[C][C]1[C][C][C]2[C]([C]([C]=[C][C])OC2=O)O1;237.1116:[C]([C])=[C][C]1[C][C]([C]2[C]([C]([C]=[C][C])OC2=O)O1)[O];238.1145:[C]([C])=[C][C]1[C][C]([C]2[C]([C]([C]=[C][C])OC2=O)O1)[O] 254.115423676 CNP0253411 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H5O2+H]+H+;105.0456:[C4H6O3+2H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;141.0921:[C8H10O2+2H]+H+;153.0542:[C8H10O3-H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;181.1212:[C11H16O2]+H+;182.0547:[C9H10O4]+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA SVLLQFPFKXJXON 386.6138907756626 83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0253411 0.9101246187454151
0.7442769911258948 InChI=1S/C13H18O5/c1-2-3-6-18-13(17)12(16)8-9-4-5-10(14)11(15)7-9/h4-5,7,12,14-16H,2-3,6,8H2,1H3 360.0;820.0;1572.0;360.0;1291.0;1784.0;360.0;696.0;1684.0;1784.0;896.0;2067.0;720.0;360.0;808.0;460.0;348.0;448.0;1784.0;448.0;708.0;1684.0;348.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C][C]O[C];87.0444:[C]([C])[C]O[C]=O;105.0456:[C]([C])OC([C][O])=O;107.0489:[c]1[c]c([c]c([c]1)[O])[C];109.0287:[c]1[c][c][c]c(c1[O])[O];111.044:[c]1[c][c][c]c(c1[O])[O];121.0276:[c][c]c([c])[C][C]([C]=O)[O];125.0598:[c]1[c]c([c]c(c1[O])[O])[C];135.0446:[c]1[c]c([c]c([c]1)[O])[C][C][O];141.0921:[C]([C])[C][C]OC([C][C][c])=O;153.0542:[c]1[c]c([c]c(c1[O])[O])[C][C][O];163.0368:[c]1[c]c([c]c([c]1)[O])[C][C]([C]=O)[O];169.0466:[c]([c][c][C][C](C(=O)O[C])[O])[c][O];181.0492:[c]1[c]c([c]c(c1[O])[O])[C][C]([C]=O)[O];181.1212:[C]([C])[C][C]OC([C][C]c([c][c])[c])=O;182.0547:[c]1[c]c([c]c(c1[O])[O])[C][C]([C]=O)[O];209.1171:[C]([C])[C][C]OC([C]([C]c([c][c])[c][c])[O])=O;210.121:[C]([C])[C][C]OC([C]([C]c([c][c])[c][c])[O])=O;211.122:[C]([C])[C][C]O[C][C]([C]c([c][c])[c][c][O])[O];219.1002:[C]([C])[C][C]OC([C]([C]c1[c][c][c][c][c]1)[O])=O;237.1116:[C]([C])[C][C]OC([C]([C]c1[c][c][c]c([c]1)[O])[O])=O;238.1145:[C]([C])[C][C]OC([C]([C]c1[c][c][c]c([c]1)[O])[O])=O 254.115423676 CNP0048043 C13H18O5 57.0693:[C4H9]+;83.0499:[C5H9O-2H]+;87.0444:[C4H6O2]+H+;105.0456:[C4H6O3+2H]+H+;107.0489:[C7H5O+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H5O2+H]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H6O2]+H+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H9O3]+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA BGMKBNVHPUCGNJ 351.5439168641913 57.0693_13.7;83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0048043 0.8832338497397253
0.7349045631497054 InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3 1244.0;808.0;808.0;696.0;796.0;796.0;1056.0;1156.0;1256.0;720.0;360.0;1044.0;460.0;1144.0;1392.0;1044.0;1144.0;1044.0;1308.0;1056.0;808.0 2 83.0499:[C]([C])([C][C]=[C])[O];87.0444:[C]([C])([C]([C])[O])[O];107.0489:C=1([C]=C([C])O[C][C]1)[C];109.0287:[C]=1[C]=[C]O[C]C1[C]=O;111.044:[C]([C])=[C]C([C]([C])[O])=O;121.0276:[C]=1[C]=C([C])O[C]C1[C]=O;125.0598:[C]([C]C1=[C][C]=[C][C]O1)[O];135.0446:C=1([C]=C([C])O[C]C1[C]=O)[C];141.0921:[C]([C])([C]C(=[C][C][C])O[C])[O];149.059:[C]([C])[C]C1=[C][C]=C([C]O1)[C]=O;153.0542:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O];163.0368:[C]([C]C1=[C]C([C])=C([C]O1)[C]=O)[O];169.0466:[C]=1[C][C](C([C])(C(C1[C][O])=O)[O])[O];181.0492:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;182.0547:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;209.1171:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;210.121:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;211.122:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;219.1002:[C]([C])[C]C1=[C]C=2[C][C]C([C])(C(C2[C]O1)=O)[O];237.1116:[C]([C])[C]C1=[C]C=2[C][C](C([C])(C(C2[C]O1)=O)[O])[O];238.1145:[C]([C])[C]C1=[C]C=2[C][C](C([C])(C(C2[C]O1)=O)[O])[O] 254.115423676 CNP0235328 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H8O2-H]+;107.0489:[C7H7O]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H6O2]+H+;121.0276:[C7H5O2]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H7O2]+;141.0921:[C8H12O2]+H+;149.059:[C9H8O2]+H+;153.0542:[C8H10O3-H]+;163.0368:[C9H9O3-2H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA RLGZZHKMYXHQLV 347.1170434278744 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0235328 0.8688081002914214
0.7196948704854335 InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3 708.0;1572.0;908.0;708.0;796.0;808.0;1303.0;1784.0;2067.0;720.0;360.0;696.0;460.0;1324.0;1224.0;808.0;1572.0;796.0;1572.0;808.0;448.0 2 83.0499:[C]([C])C([C])([C])[O];87.0444:[C]([C])([C]([C])[O])[O];107.0489:[c]1[c][c][c]c([C])c1[O];109.0287:[c][c]c([c])C(=O)O[C];111.044:[c][c]c([c])C(=O)O[C];121.0276:[c]1[c]c([c][c]c1[O])[C]=O;125.0598:[c]([c])c(c([c])[C][C][O])[O];135.0446:[c]1[c][c][c]c([C][C][O])c1[O];141.0921:[c][c][c][C][C](C([C])([C])[O])[O];149.059:[c]1[c]c([c]c([C])[c]1)C(=O)O[C];153.0542:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0368:[c]1[c]c([c]c([C][C][O])c1[O])[C]=O;169.0466:[c]([c]c([C][C][O])[c][O])C(=O)O[C];181.0492:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];182.0547:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];209.1171:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])c1[O])[C];210.121:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];211.122:[c][c]c([c][c][C][C](C([C])([C])[O])[O])[C]O[C];219.1002:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)C(=O)O[C];237.1116:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])[c]1)C(=O)O[C];238.1145:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])[c]1)C(=O)O[C] 254.115423676 CNP0281144 C13H18O5 83.0499:[C5H9O-2H]+;87.0444:[C4H8O2-H]+;107.0489:[C7H6O]+H+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H3O2+H]+H+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H12O2]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H6O3]+H+;169.0466:[C8H9O4]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ABFHVQPVDSMGNR 339.9330581680179 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0281144 0.8782100108479619
0.7140704933490906 InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3 908.0;1191.0;708.0;1224.0;696.0;448.0;1224.0;1191.0;1291.0;2067.0;720.0;360.0;1584.0;460.0;1672.0;1324.0;1784.0;1324.0;1684.0;1324.0;1684.0;696.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C]C([c])=O;87.0444:[C]([C][c][c][O])[O];107.0489:[C]([C])[C]C([c][c][c])=O;109.0287:C([C])([c]c([c])O[C])=O;111.044:[C]([C])[C]C([c][c][O])=O;121.0276:[C]([C])[C]C(c([c])[c][O])=O;125.0598:[C]([C])[C]C([c][c]O[C])=O;135.0446:[C]([C])[C]C(c([c][c])[c][O])=O;141.0921:[C]([C])[C]C([c]c([c])O[C])=O;149.059:[C]([C])[C]C(c(c([c])O[C])[c])=O;153.0542:c1([C])c([c]c([c]c1[O])O[C])[O];163.0368:[C][C]c1c([c]c([c]c1[O])O[C])[O];169.0466:[C]([C]c1c([c]c([c]c1[O])[O])[O])[O];181.0492:C([C])(c1c([c]c([c]c1[O])[O])O[C])=O;182.0547:[C]([C]c1c([c]c([c]c1[O])O[C])[O])[O];209.1171:[C]([C])[C][C]c1c([c]c(c([C])c1[O])[O])O[C];210.121:[C]([C])[C][C]c1c([c]c(c([C])c1[O])[O])O[C];211.122:[C]([C])[C][C]c(c([c])O[C])c([c][C][C][O])[O];219.1002:[C]([C])[C]C(c1c([c][c]c([C][C])c1[O])O[C])=O;237.1116:[C]([C])[C]C(c1c([c]c(c([C][C])c1[O])[O])O[C])=O;238.1145:[C]([C])[C]C(c1c([c]c(c([C][C])c1[O])[O])O[C])=O 254.115423676 CNP0291941 C13H18O5 57.0693:[C4H7+H]+H+;83.0499:[C5H7O]+;87.0444:[C4H6O2]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H10O2-H]+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H8O4]+H+;182.0547:[C9H11O4-H]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA PTBQWWHUOMDVFS 337.27649939755213 57.0693_13.7;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0291941 0.8743189008590512
0.7019263153697657 InChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3 696.0;1256.0;1420.0;808.0;1420.0;1168.0;908.0;696.0;1056.0;1156.0;1256.0;1203.0;360.0;1532.0;460.0;808.0;1168.0;1056.0;972.0;696.0 2 57.0693:[C]([C])([C])[C];81.0699:[C]([C])([C])[C]([C])[c];83.0499:[C]([C])([C])[C][c]o;87.0444:[C][C]C(=O)O[C];107.0489:[C]([C])([C])[C]([C][C]=O)[c];109.0287:c1([C])[c]c([c][c]o1)=O;111.044:[c]([C])[c]c(c([c])[O])=O;125.0598:[C]([C])([C])[C][c]c(c=O)[O];141.0921:[C]([C])([C])[C]([C]C(=O)O[C])[c];153.0542:c1([C])[c]c(c(c([C][C])o1)[O])=O;169.0466:[C]([C])[C]([C]C(=O)O[C])c([c][O])o;181.0492:c1([C])[c]c(c(c([C][C][C]=O)o1)[O])=O;181.1212:[C]([C])([C])[C]([C])[c]c(c([c][c][C])=O)[O];182.0547:c1([C])[c]c(c(c([C][C][C]=O)o1)[O])=O;209.1171:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];210.121:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];211.122:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];219.1002:[C]([C])([C])[C]([C]C(=O)O[C])c1[c][c][c]c([C])o1;237.1116:[C]([C])([C])[C]([C]C(=O)O[C])c1[c]c([c]c([C])o1)=O;238.1145:[C]([C])([C])[C]([C]C(=O)O[C])c1[c]c([c]c([C])o1)=O 254.115423676 CNP0152557 C13H18O5 57.0693:[C4H8]+H+;81.0699:[C6H10-H]+;83.0499:[C5H8O-H]+;87.0444:[C4H6O2]+H+;107.0489:[C7H9O-2H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H5O2+H]+H+;125.0598:[C7H9O2]+;141.0921:[C8H13O2]+;153.0542:[C8H8O3]+H+;169.0466:[C8H11O4-2H]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA IKIMJRSCWHOJHJ 331.54044689982607 57.0693_13.7;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0152557 0.8693475715669994
0.6998993243855951 InChI=1S/C13H18O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,14-15H,1-4H3 1068.0;1168.0;808.0;1168.0;808.0;708.0;1180.0;1280.0;1156.0;720.0;360.0;1268.0;460.0;1932.0;1324.0;1068.0;1572.0;808.0;2044.0;1168.0;708.0 2 83.0499:[C]([C])([C]([C])[C])[O];87.0444:C([C])([C])([C][O])[O];105.0456:[C]([C][O])([C]([C])[O])[O];107.0489:[c]1[c][c]c([c][c]1)O[C];109.0287:[c]([c])c([c][c]O[C])[O];111.044:c([c])(c([c])O[C])O[C];121.0276:[c]1[c]c(c([c][c]1)O[C])[O];125.0598:[c][c]c(c([c])O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];141.0921:[c]([c])[c][C]([C]([C]([C])[C])[O])[O];149.059:c1([c]c(c([c][c]1)O[C])O[C])[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0368:c1([c]c(c([c]c1[O])O[C])O[C])[C];169.0466:c1([c]c(c([c]c1[O])O[C])[O])[C][O];181.0492:c1([c]c(c([c]c1[O])O[C])O[C])[C][O];182.0547:c1([c]c(c([c]c1[O])O[C])O[C])[C][O];209.1171:c1([c][c]c([c][c]1)O[C])[C]([C]([C]([C])[C])[O])[O];210.121:c1([c][c]c([c][c]1)O[C])[C]([C]([C]([C])[C])[O])[O];219.1002:c12[c]c(c([c]c1OC([C])([C])[C][C]2)O[C])O[C];237.1116:c12[c]c(c([c]c1OC([C])([C])[C]([C]2)[O])O[C])O[C];238.1145:c12[c]c(c([c]c1OC([C])([C])[C]([C]2)[O])O[C])O[C] 254.115423676 CNP0235257 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H8O2-H]+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H4O+2H]+H+;109.0287:[C6H5O2]+;111.044:[C6H8O2-H]+;121.0276:[C7H5O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H7O3]+;169.0466:[C8H7O4+H]+H+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA KDBPMZIJPQTMCF 330.58303943120904 83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0235257 0.863199289011988
0.6977351969034514 InChI=1S/C13H18O5/c1-9-13(16,8-14)11(15)12(18-9)17-7-10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3 348.0;448.0;1784.0;1684.0;808.0;360.0;460.0;708.0;360.0;2032.0;1932.0;2132.0;1920.0;808.0;2120.0;808.0;1932.0;1672.0;1772.0;1672.0;1168.0;1268.0;720.0;360.0;460.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;81.0699:[c]([c])c([c][c])[C];83.0499:[c]([c])c([c])[C][O];87.0444:[C]([C])[C]([C][O])[O];91.0543:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:[c]1[c][c][c]c([c]1)[C][O];109.0287:[c]([c])c([c])[C]O[C][O];111.044:[c]([c])c([c])[C]O[C][O];121.0276:[c]([c])c([c][c])[C]O[C][O];125.0598:[c]([c])[c][C]O[C]O[C][C];135.0446:[c]1[c][c][c]c([c]1)[C]O[C][O];141.0921:[c]([c])c([c])[C]O[C]O[C][C];149.059:[c]1[c][c][c]c([c]1)[C]O[C][C][O];153.0542:[c]([c])c([c][c])[C]O[C]([C][O])[O];169.0466:[C]1([C])[C]([C]([C](O[C][c][c])O1)[O])[O];181.0492:[c]([c])[c][C]O[C]1[C]([C]([C]([C])O1)[O])[O];182.0547:[c]([c])[c][C]O[C]1[C]([C]([C]([C])O1)[O])[O];209.1171:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]([C][C])[O])[O];210.121:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]([C][C])[O])[O];219.1002:[c]1[c][c][c]c([c]1)[C]O[C]2[C]C([C])([C]([C])O2)[O];237.1116:[c]1[c][c][c]c([c]1)[C]O[C]2[C](C([C])([C]([C])O2)[O])[O];238.1145:[c]1[c][c][c]c([c]1)[C]O[C]2[C](C([C])([C]([C])O2)[O])[O] 254.115423676 CNP0131844 C13H18O5 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;81.0699:[C6H6+2H]+H+;83.0499:[C5H5O+H]+H+;87.0444:[C4H8O2-H]+;91.0543:[C7H7]+;93.0701:[C7H7+H]+H+;105.0456:[C4H8O3]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H8O2-H]+;141.0921:[C8H10O2+2H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA KUAITCJZOMAQKD 329.5608583605362 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0131844 0.8540331652642172
0.6858426537993861 InChI=1S/C13H18O5/c1-8(14)3-13(17)18-9(2)4-10-5-11(15)7-12(16)6-10/h5-9,14-16H,3-4H2,1-2H3 1784.0;1684.0;1584.0;696.0;1584.0;360.0;796.0;1684.0;1784.0;460.0;2067.0;720.0;360.0;808.0;460.0;348.0;448.0;448.0;808.0;1684.0;820.0;708.0 2 57.0693:[C]([C])[C][c];79.0547:[C]([C])[C]c([c])[c];81.0699:[C]([C])[C]c([c])[c];83.0499:[C]([C])([C][c][c])[O];87.0444:[C]([C])([C][C]=O)[O];105.0456:[C]([C])([C]C(=O)[O])[O];107.0489:c1([C])[c][c][c]c([c]1)[O];109.0287:[c]1[c]c([c]c([c]1)[O])[O];111.044:[c]1[c]c([c]c([c]1)[O])[O];125.0598:c1([C])[c]c([c]c([c]1)[O])[O];135.0446:[C][C]c1[c]c([c]c([c]1)[O])[O];141.0921:[C]([C])[C]C(=O)O[C]([C])[C][c];149.059:[C]([C])([C]c1[c][c][c]c([c]1)[O])[O];153.0542:[C]([C]c1[c]c([c]c([c]1)[O])[O])[O];181.0492:[C]([C]c1[c]c([c]c([c]1)[O])[O])O[C]=O;182.0547:[C]([C]c1[c]c([c]c([c]1)[O])[O])O[C]=O;209.1171:[C]([C])[C]C(=O)O[C]([C])[C]c([c])[c]c([c])[O];210.121:[C]([C])[C]C(=O)O[C]([C])[C]c([c])[c]c([c])[O];211.122:[C]([C])([C][C]O[C]([C])[C]c([c])[c]c([c])[O])[O];219.1002:[C]([C])[C]C(=O)O[C]([C])[C]c1[c][c][c]c([c]1)[O];237.1116:[C]([C])[C]C(=O)O[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];238.1145:[C]([C])[C]C(=O)O[C]([C])[C]c1[c]c([c]c([c]1)[O])[O] 254.115423676 CNP0432533 C13H18O5 57.0693:[C4H6+2H]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H7O]+;87.0444:[C4H7O2]+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H5O+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H5O2+H]+H+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H8O3]+H+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OXCUZVSTMRVDQX 323.9436604165893 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0432533 0.8588374706276853
0.6847366272158552 InChI=1S/C13H18O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h7-8,15H,4-6H2,1-3H3 1584.0;1684.0;1291.0;348.0;1584.0;1303.0;1967.0;2067.0;1203.0;360.0;1772.0;460.0;1584.0;1572.0;708.0;1324.0;708.0;1324.0;708.0;348.0 2 83.0499:[C]([C])O[C][C][C];87.0444:[C]([C])OC([C])=O;107.0489:[C][C]c([c])[c][c]O[C];109.0287:[c]([c])c(c([c])O[C])[O];111.044:[C]([C][c][c])C(=O)O[C];121.0276:[c]1[c][c]c(c([c]1)O[C])[O];125.0598:[C]([C])OC([C][C][c][c])=O;135.0446:c1([C])[c][c]c(c([c]1)O[C])[O];141.0921:[C]([C])OC([C][C]c([c])[c])=O;149.059:c1([C])[c]c([c]c([c]1)O[C])O[C];153.0542:[c]1[c]c(c(c([c]1)O[C])[O])O[C];169.0466:[C]([C][c][c]c([c][O])O[C])C(=O)[O];181.0492:[C]([C]c([c])[c]c([c][O])O[C])C(=O)[O];182.0547:[C]([C]c([c])[c]c([c][O])O[C])C(=O)[O];209.1171:[C]([C])O[C][C][C]c1[c][c]c(c([c]1)O[C])[O];210.121:[C]([C])O[C][C][C]c([c][c]O[C])[c][c]O[C];211.122:[C]([C])O[C][C][C]c([c][c]O[C])[c][c]O[C];219.1002:[C]([C])O[C][C][C]c1[c]c([c]c([c]1)O[C])O[C];237.1116:[C]([C])OC([C][C]c1[c]c([c]c([c]1)O[C])O[C])=O;238.1145:[C]([C])OC([C][C]c1[c]c([c]c([c]1)O[C])O[C])=O 254.115423676 CNP0247255 C13H18O5 83.0499:[C5H9O-2H]+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;121.0276:[C7H5O2]+;125.0598:[C7H10O2-H]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H9O3]+;169.0466:[C8H9O4]+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H17O3]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA YRLOMFFWKXTKBV 323.42125152585874 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0247255 0.8552203177088693
0.6788882544842426 InChI=1S/C13H18O5/c1-5-7(2)11(16)10-8(14)6-9(15)12(17-3)13(10)18-4/h6-7,14-15H,5H2,1-4H3 348.0;348.0;2167.0;1967.0;1572.0;808.0;1224.0;908.0;1303.0;1784.0;2067.0;720.0;360.0;1684.0;460.0;1672.0;1572.0;1324.0;1784.0;1224.0;1684.0;808.0 2 57.0693:[C]([C])[C][C];79.0547:[C]([C])[C]([C])[C][c];81.0699:[C]([C])[C]([C])[C][c];83.0499:[C]([C])([C])C([c])=O;87.0444:[c]([c]O[C])O[C];107.0489:[C]([C])[C]([C])C([c][c])=O;109.0287:[C]([C])C([c]c([c])[O])=O;111.044:[C]([C])([C])C([c][c][O])=O;125.0598:[C]([C])[C]([C])C([c][c][O])=O;135.0446:[C]([C])[C]([C])C(c([c][O])[c])=O;141.0921:[C]([C])[C]([C])C([c][c]O[C])=O;149.059:[C]([C])[C]([C])C(c(c([c])[O])[c])=O;153.0542:[c]1[c]c(c(c([c]1)O[C])O[C])[O];169.0466:c1([c]c(c(c([c]1)O[C])O[C])[O])[O];181.0492:[c]1[c]c(c(c(c1[C]=O)O[C])O[C])[O];182.0547:[c]1[c]c(c(c(c1[C]=O)O[C])O[C])[O];209.1171:[C]([C])[C]([C])[C]c1c([c]c([c]c1O[C])[O])[O];210.121:[C]([C])[C]([C])C([c]c(c([c][c])O[C])O[C])=O;211.122:[C]([C])[C]([C])[C][c]c(c(c([c])[O])O[C])O[C];219.1002:[C]([C])[C]([C])C(c1[c][c][c]c(c1O[C])O[C])=O;237.1116:[C]([C])[C]([C])C(c1[c][c]c(c(c1O[C])O[C])[O])=O;238.1145:[C]([C])[C]([C])C(c1[c][c]c(c(c1O[C])O[C])[O])=O 254.115423676 CNP0192794 C13H18O5 57.0693:[C4H9]+;79.0547:[C6H9-2H]+;81.0699:[C6H9]+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H7O2]+;125.0598:[C7H10O2-H]+;135.0446:[C8H9O2-2H]+;141.0921:[C8H12O2]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H7O3+H]+H+;169.0466:[C8H9O4]+;181.0492:[C9H7O4+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA FYGRFYYKRWLZOI 320.6588930466013 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0192794 0.8533670729209355
0.676667212151467 InChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3 348.0;1044.0;808.0;1420.0;1168.0;908.0;1508.0;1256.0;808.0;708.0;708.0;820.0;720.0;1256.0;1056.0;1056.0;1144.0;1520.0;696.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C][C][c]o;87.0444:[C]([C])[c]oc=O;93.0701:[C]([C])[C][C][C][c][c];109.0287:[C]([C])[c][c]C(=O)O[C];111.044:[C]([C])[c][c]C(=O)O[C];125.0598:[C]([C])[C][c][c]C(=O)O[C];141.0921:[C]([C])[C][C][C]c([c])oc=O;149.059:[C]([C])[C][C][C][c]oc([c][c])=O;153.0542:[C]([C])c1[c]c([c]c(=O)o1)O[C];169.0466:[C]([C])[C]c([c]C(=O)O[C])oc=O;181.0492:[C]([C])c1c([c][c]c(=O)o1)C(=O)O[C];181.1212:[C]([C])[C][C][C][c][c]c([c]c=O)O[C];182.0547:[C]([C])c1c([c][c]c(=O)o1)C(=O)O[C];209.1171:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];210.121:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];211.122:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];237.1116:[C]([C])[C][C][C][c]c(c([c]c=O)O[C])C(=O)O[C];238.1145:[C]([C])[C][C][C][c]c(c([c]c=O)O[C])C(=O)O[C] 254.115423676 CNP0303613 C13H18O5 57.0693:[C4H9]+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;93.0701:[C7H11-2H]+;109.0287:[C6H7O2-2H]+;111.044:[C6H7O2]+;125.0598:[C7H9O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H8O3]+H+;169.0466:[C8H9O4]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA YJADFPIZQHEYNC 319.6098294177445 57.0693_13.7;83.0499_59.3;87.0444_19.4;93.0701_17.2;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0303613 0.8520188547082339
0.641266144793775 InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3 1420.0;1516.0;1416.0;1404.0;1156.0;920.0;1404.0;1056.0;1416.0;1516.0;1616.0;1203.0;360.0;460.0;1392.0;1504.0;1404.0;1244.0;1044.0 2 79.0547:[C](=[C][C][C])[C][C];81.0699:[C](=[C][C][C])[C][C];83.0499:[C](=[C])[C]O[C][C];87.0444:[C]([C])([C][O])O[C];111.044:[C](=[C])[C]O[C]([C])O[C];125.0598:[C]([C])[C]([C]OC([C])=O)[C];141.0921:[C](=[C][C][C])[C]O[C]([C])[C][O];149.059:[C]1=[C][C]([C])[C][C]2[C]1O[C]([C])O2;153.0542:[C](=[C])[C]1[C]2[C][C](C([C])(O1)O2)[O];169.0466:[C]1([C])[C]2[C]([C][O])[C](C([C])(O1)O2)[O];181.0492:C([C])(=O)O[C][C]1[C]2[C]OC([C])([C]1)O2;181.1212:[C]1=[C][C]([C])C2([C])[C]3[C]1OC([C])([C]2)O3;182.0547:C([C])(=O)O[C][C]1[C]2[C]OC([C])([C]1)O2;209.1171:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];210.121:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];211.122:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];219.1002:[C]1=[C][C]([C])C2([C]O[C][C])[C]3[C]1OC([C])([C]2)O3;237.1116:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]3[C]1OC([C])([C]2)O3;238.1145:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]3[C]1OC([C])([C]2)O3 254.115423676 CNP0297563 C13H18O5 79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;111.044:[C6H7O2]+;125.0598:[C7H10O2-H]+;141.0921:[C8H12O2]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H10O4]+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OORYNKYVIJUTKH 302.8888639324753 79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;111.044_109.3;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0297563 0.821880272871511
0.6081865911539085 InChI=1S/C13H18O5/c1-4-5-9-8-10(13(15)17-3)11(18-9)6-7-12(14)16-2/h8H,4-7H2,1-3H3 1455.0;1455.0;1803.0;1703.0;1455.0;808.0;1191.0;348.0;908.0;1303.0;2046.0;843.0;796.0;743.0;1803.0;1703.0;1915.0;1703.0;708.0;1455.0;708.0;696.0 2 57.0693:[C]([C])[C][c];79.0547:[C]([C])[C][c][c][c];81.0699:[C]([C])[C][c][c][c];83.0499:[C]([C])[C]c([c])o;87.0444:[C]([C])C(=O)O[C];107.0489:[C]([C])[C]c1[c][c][c]o1;109.0287:[c]([C])[c][c]C(=O)O[C];111.044:[c]([C])[c][c]C(=O)O[C];121.0276:[C]([C])[C]c([c][c][C]=O)o;125.0598:[C]([C])[c][c][c]C(=O)O[C];135.0446:[C]([C])[C]c1[c]c([c]o1)[C]=O;141.0921:[C]([C])[C][c][c][c]C(=O)O[C];149.059:[C]([C])[C]c1[c]c(c([C])o1)[C]=O;153.0542:[C]([C])c1[c]c([c]o1)C(=O)O[C];169.0466:[C]([C][c][c]C(=O)O[C])C(=O)O[C];181.0492:[C]([C]c1c([c][c]o1)C(=O)O[C])[C]=O;181.1212:[C]([C])[C]c1[c]c(c([C][C])o1)[C]O[C];182.0547:[C]([C]c1c([c][c]o1)C(=O)O[C])[C]=O;209.1171:[C]([C])[C]c1[c]c(c([C][C][C])o1)C(=O)O[C];210.121:[C]([C])[C][c][c]c([c][C][C][C]=O)C(=O)O[C];237.1116:[C]([C])[C]c1[c]c(c([C][C][C]O[C])o1)C(=O)O[C];238.1145:[C]([C])[C]c1[c]c(c([C][C][C]O[C])o1)C(=O)O[C] 254.115423676 CNP0319318 C13H18O5 57.0693:[C4H7+H]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H7O2]+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;169.0466:[C8H10O4-H]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA PSPVRBHDIYOEIW 287.2644176667292 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0319318 0.8116178472161565
0.5873826846942276 InChI=1S/C13H18O5/c1-9-8-10(4-6-12(14)16-2)18-11(9)5-7-13(15)17-3/h8H,4-7H2,1-3H3 1803.0;1703.0;896.0;1684.0;1191.0;348.0;1584.0;1303.0;2046.0;843.0;796.0;743.0;1815.0;1455.0;1915.0;1455.0;708.0;1455.0;708.0;696.0 2 79.0547:[C][C][c]c([C])[c];81.0699:[C][C][c]c([C])[c];83.0499:c1([C])[c][c]o[c]1;87.0444:[C]([C])C(=O)O[C];107.0489:c1([C])[c]c([C])oc1[C];109.0287:[C]([C]c([c][C])o)[C]=O;111.044:[C]([C][c][c])C(=O)O[C];121.0276:[C]([C]c(c([C])[c])o)[C]=O;125.0598:[C]([C][c][c][C])C(=O)O[C];135.0446:[C]([C]c1c([C])[c][c]o1)[C]=O;141.0921:[C]([C][c]c([C])[c])C(=O)O[C];149.059:[C]([C]c1c([C])[c]c([C])o1)[C]=O;153.0542:[C]([C]c1[c][c][c]o1)C(=O)O[C];181.0492:[C]([C][c]o[c][C][C]C(=O)O[C])[C]=O;181.1212:[C][C]c1[c]c([C])c([C][C][C]O[C])o1;182.0547:[C]([C][c]o[c][C][C]C(=O)O[C])[C]=O;209.1171:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C];210.121:[C]([C][c][c]c([C])[c][C][C]C(=O)O[C])[C]=O;237.1116:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C]O[C];238.1145:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C]O[C] 254.115423676 CNP0363267 C13H18O5 79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H4O+2H]+H+;87.0444:[C4H7O2]+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H10O2-H]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H10O4-H]+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H10O4]+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA KQFGRUXVYPZKRF 277.4381206696272 79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0363267 0.8013473942678863
0.5124118556102478 InChI=1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3 1572.0;1784.0;348.0;1684.0;1303.0;843.0;1772.0;743.0;1684.0;1324.0;1784.0;1224.0;708.0;1672.0;708.0;708.0 2 83.0499:[c]([C])[c][c]O[C];87.0444:[C]([C])C(=O)O[C];107.0489:[C][C]c([c])[c][c]O[C];109.0287:[c]([c])c([c]O[C])O[C];111.044:[C]([C][c][c])C(=O)O[C];121.0276:[c]([c])c(c([c])O[C])O[C];125.0598:[C]([C]c([c])[c])C(=O)O[C];135.0446:[c]1[c][c]c(c([c]1)O[C])O[C];141.0921:[C][C][c][c]c([c]O[C])O[C];149.059:c1([C])[c][c]c(c([c]1)O[C])O[C];153.0542:[c]1[c]c(c(c([c]1)O[C])O[C])[O];181.0492:[C]([C][c][c]c([c]O[C])[O])C(=O)O[C];182.0547:[C]([C][c][c]c([c]O[C])[O])C(=O)O[C];209.1171:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C]O[C];237.1116:[C]([C]c1[c]c(c(c([c]1)O[C])O[C])O[C])[C]O[C];238.1145:[C]([C]c1[c]c(c(c([c]1)O[C])O[C])O[C])[C]O[C] 254.115423676 CNP0411619 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H14O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA KCQHYTFTCZDNMC 242.02719272078767 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0411619 0.7698195442707426
0.5115146710389609 InChI=1S/C13H18O5/c1-15-10-8-12(17-3)11(16-2)7-9(10)5-6-13(14)18-4/h7-8H,5-6H2,1-4H3 1572.0;1784.0;348.0;1684.0;1303.0;843.0;1772.0;743.0;1684.0;1324.0;1784.0;1572.0;708.0;1672.0;708.0;708.0 2 83.0499:[c]([C])c([c])O[C];87.0444:[C]([C])C(=O)O[C];107.0489:[C][C]c([c])c([c])O[C];109.0287:[C]([C][c][c])C(=O)O[C];111.044:c([c])(c([c])O[C])O[C];121.0276:[c][c]c(c([c])O[C])O[C];125.0598:[c]([C])c([c][c]O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];141.0921:[C][C][c]c([c][c]O[C])O[C];149.059:c1([C])[c]c(c([c][c]1)O[C])O[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];181.0492:[C]([C][c]c([c][c]O[C])[O])C(=O)O[C];182.0547:[C]([C][c]c([c][c]O[C])[O])C(=O)O[C];209.1171:[C]([C]c1[c]c(c([c][c]1)O[C])O[C])[C]O[C];237.1116:[C]([C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]O[C];238.1145:[C]([C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]O[C] 254.115423676 CNP0326784 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H14O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA SULPGCHHOCMNSJ 241.60342605582176 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0326784 0.7686458010673983
0.485900916104455 InChI=1S/C16H16NO2/c1-17(2)15-10-8-11-7-9-13(18-3)12-5-4-6-14(19-15)16(11)12/h4-10H,1-3H3/q+1 2184.0;1629.0;2679.0;2284.0;1729.0;2296.0;1629.0;2184.0;1563.0;1663.0;1203.0;2184.0;1103.0;2679.0;2579.0;2579.0 2 77.0381:[c][c]c([C]=[C])[c];83.0499:[c]([c][c])[c]O[C];107.0489:[c]([c][c])c([c][c])O[C];121.0276:[c]([c][c][c][O+])[c][c]O[C];135.0446:[c]([c])c([c]c([c])[c]O[C])[O+];149.059:[c]([c][c][c][O+])[c]c([c][c])O[C];169.0466:[c]1[c][c]c2c([c][C]=[C]C([N][C])=[O+]2)[c]1;177.1272:[c]([c][c][C]=[C][C]N([C])[C])c([c])O[C];181.0492:[c]1[c][c]c2c(c([c])[C]=[C]C([N][C])=[O+]2)[c]1;181.1212:[c]([c][c][C]=[C]C(N([C])[C])=[O+])[c]O[C];182.0547:[c]1[c][c]c2c(c([c])[C]=[C]C([N][C])=[O+]2)[c]1;191.1064:[c]([c])c([c]c([c])[c]O[C])[O+]=[C]N([C])[C];209.1171:[c]1[c][c][c]c2c([c][c][c]c12)[C]=[C][C]N([C])[C];210.121:[c]1[c][c][c]c2c([c][c][c]c12)[C]=[C][C]N([C])[C];237.1116:[c]1[c][c][c]c2c([c][c]c(c12)O[C])[C]=[C][C]N([C])[C];238.1145:[c]1[c][c][c]c2c([c][c]c(c12)O[C])[C]=[C][C]N([C])[C] 254.11755517209 CNP0378484 C16H16NO2+ 77.0381:[C6H4]+H+;83.0499:[C5H5O+H]+H+;107.0489:[C7H6O]+H+;121.0276:[C7H6O2-H]+;135.0446:[C8H6O2]+H+;149.059:[C9H8O2]+H+;169.0466:[C11H8NO-H]+;177.1272:[C11H13NO+H]+H+;181.0492:[C12H9NO-2H]+;181.1212:[C10H13NO2+H]+H+;182.0547:[C12H9NO-H]+;191.1064:[C11H12NO2]+H+;209.1171:[C15H13N+H]+H+;210.121:[C15H13N+2H]+H+;237.1116:[C16H16NO-H]+;238.1145:[C16H16NO]+ UHFFFAOYSA KHBAZUIOHWWZJW 229.50529613559613 77.0381_19.4;83.0499_59.3;107.0489_90.5;121.0276_14.7;135.0446_30.6;149.059_29.3;169.0466_15.0;177.1272_19.4;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0378484 0.7566546756412142
0.4611075881085253 InChI=1S/C13H18O5/c1-3-10(15)12(17)13(18)11(16)8-6-4-5-7-9(2)14/h3,9-18H,1,7H2,2H3 1397.0;1197.0;696.0;1297.0;348.0;796.0;696.0;348.0;808.0;1060.0;720.0;348.0;360.0;460.0;696.0;896.0;796.0;896.0;708.0;696.0 2 77.0381:C(#C[C])[C][C][C];79.0547:C(#C[C])[C][C][C];83.0499:C(#[C])[C][C]([C])[O];87.0444:[C](=[C])[C]([C][O])[O];91.0543:C(#CC#[C])[C][C][C];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:C(#CC#[C])[C][C]([C])[O];109.0287:[C]#CC#C[C]([C][O])[O];111.044:[C]#CC#C[C]([C][O])[O];121.0276:C(#CC#C[C][O])[C][C][O];125.0598:C(#CC#C[C][O])[C][C][O];149.059:C(#CC#C[C]([C][O])[O])[C][C][C];153.0542:C(#CC#C[C]([C][O])[O])[C][C][O];163.0368:[C](=[C])[C][C]([C]([C](C#C[C])[O])[O])[O];169.0466:[C]#CC#C[C]([C]([C]([C][O])[O])[O])[O];181.0492:C(#CC#C[C]([C]([C][O])[O])[O])[C][C][O];182.0547:C(#CC#C[C]([C]([C][O])[O])[O])[C][C][O];219.1002:[C](=[C])[C][C]([C]([C](C#CC#C[C][C][C])[O])[O])[O];237.1116:[C](=[C])[C]([C]([C]([C](C#CC#C[C][C][C])[O])[O])[O])[O];238.1145:[C](=[C])[C]([C]([C]([C](C#CC#C[C][C][C])[O])[O])[O])[O] 254.115423676 CNP0135900 C13H18O5 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;83.0499:[C5H7O]+;87.0444:[C4H7O2]+;91.0543:[C7H5+H]+H+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H7O]+;109.0287:[C6H4O2]+H+;111.044:[C6H4O2+2H]+H+;121.0276:[C7H6O2-H]+;125.0598:[C7H6O2+2H]+H+;149.059:[C9H8O2]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OPLQVLKYKXINFN 217.7946779924733 77.0381_19.4;79.0547_23.1;83.0499_59.3;87.0444_19.4;91.0543_40.6;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0135900 0.7316333428988911
0.3927576206681148 InChI=1S/C13H18O5/c1-16-11-7-13(18-3)12(17-2)6-9(11)4-5-10(15)8-14/h4-7,10,14-15H,8H2,1-3H3 1172.0;1672.0;1784.0;348.0;1684.0;720.0;360.0;1572.0;460.0;1672.0;1324.0;1772.0;1572.0;708.0;972.0;708.0 2 83.0499:[c]([c])c([c])O[C];87.0444:[C](=[C])[C]([C][O])[O];107.0489:[C]=[C]c([c])c([c])O[C];109.0287:[C](=[C][c][c]O[C])[C][O];111.044:c([c])(c([c])O[C])O[C];121.0276:[C](=[C][c]c([c])O[C])[C][O];125.0598:[c][c]c(c([c])O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];149.059:c1([C])[c]c(c([c][c]1)O[C])O[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0368:c1([C])[c]c(c([c]c1[O])O[C])O[C];181.0492:[C](=[C][c]c([c][c]O[C])[O])[C]([C][O])[O];182.0547:[C](=[C][c]c([c][c]O[C])[O])[C]([C][O])[O];219.1002:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C][C];237.1116:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]([C])[O];238.1145:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]([C])[O] 254.115423676 CNP0222653 C13H18O5 83.0499:[C5H5O+H]+H+;87.0444:[C4H7O2]+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;149.059:[C9H8O2]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA UDDOAMMNLZPLMO 185.51097775985727 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;163.0368_14.7;181.0492_37.5;182.0547_12.5;219.1002_26.2;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0222653 0.7123470732080586
0.3916072148689393 InChI=1S/C14H14N4O/c1-15-14-17-13(19)12(18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17,19) 1225.0;610.0;1265.0;1115.0;1422.0;1015.0;1773.0;2648.0;1324.0;653.0;2077.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1158.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:N([C])=[C]N([C])[C];87.0444:C([C][N][C])([N])=O;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];105.0456:[c][C]=[C]N([C])[C]=N[C];107.0489:[C]1[C]N([C])C(=N[C])[N]1;109.0287:[C](=[C])C([N][C]=N[C])=O;111.044:C1([C]N([C])C(=[N])[N]1)=O;121.0276:C1(=[C])C([N]C(=[N])N1[C])=O;125.0598:C1([C]N([C])C(=N[C])[N]1)=O;135.0446:[c][C]=C1C([N]C(=[N])N1[C])=O;149.059:[c][C]=C1C([N]C(=N[C])N1[C])=O;153.0542:[c]1[c][c]c2c([C]=[C][N])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;191.1064:[c]([c])[c][c][C]=C1C([N]C(=N[C])N1[C])=O;211.122:[c]1[c][c]c2c([C]=[C]N([C])[C]=N[C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C][N]C(=N[C])N3[C])[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C][N]C(=N[C])N3[C])[c]nc2[c]1 254.116761068 CNP0108481 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H6N2]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;105.0456:[C6H7N2-2H]+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA UVIKYYAHZODERH 184.96760726010064 77.0381_19.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0108481 0.7026766565489342
0.3816710967242631 InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3 1225.0;610.0;1101.0;1115.0;1015.0;1773.0;2034.0;1324.0;1266.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1158.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[C](=[C])N([C])[C]=[N];91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];107.0489:[C]1[C]N([C])C(=[N])N1[C];109.0287:[C](=[C])C(N([C])[C]=[N])=O;111.044:C1([C][N]C(=[N])N1[C])=O;121.0276:C1(=[C])C(N([C])C(=[N])[N]1)=O;125.0598:C1([C]N([C])C(=[N])N1[C])=O;135.0446:[c][C]=C1C(N([C])C(=[N])[N]1)=O;149.059:[c][C]=C1C(N([C])C(=[N])N1[C])=O;153.0542:[c]1[c][c]c2c([C]=[C][N])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;191.1064:c1([C]=C(C([N][C])=O)[N][C])[c]n[c]c1[c];211.122:[c]1[c][c]c2c([C]=[C]N([C])[C][N][C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C]N([C])C(=[N])N3[C])[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C]N([C])C(=[N])N3[C])[c]nc2[c]1 254.116761068 CNP0315319 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA AZGOVLGMSGAOMP 180.2744863754675 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0315319 0.6986044382603449
0.3806260001174422 InChI=1S/C14H14N4O/c1-15-14-17-12(13(19)18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17) 1225.0;610.0;1101.0;1115.0;1422.0;1015.0;1773.0;2648.0;1324.0;1453.0;1877.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1353.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[C](=[C])[N][C]=N[C];87.0444:C([C][N])([N][C])=O;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];105.0456:c1([C]=[C][N])[c]n[c][c]1;107.0489:[C]1[C][N]C(=N[C])N1[C];109.0287:C(=[C])([C]=O)[N][C]=N[C];111.044:C1([C][N]C(=[N])N1[C])=O;121.0276:C1(=[C])C(N([C])C(=[N])[N]1)=O;125.0598:C1([C][N]C(=N[C])N1[C])=O;135.0446:[c][C]=C1C(N([C])C(=[N])[N]1)=O;149.059:[c][C]=C1C(N([C])C(=N[C])[N]1)=O;153.0542:[c]1[c][c]c2c([C]=[C][C])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=[C]C([N])=O)[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=[C]C([N])=O)[c]nc2[c]1;191.1064:[c]([c])[c][c][C]=C1C(N([C])C(=N[C])[N]1)=O;211.122:[c]1[c][c]c2c([C]=C([C])[N][C]=N[C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C]N([C])C(=N[C])[N]3)[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C]N([C])C(=N[C])[N]3)[c]nc2[c]1 254.116761068 CNP0295857 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;105.0456:[C6H4N2]+H+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C11H7N]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA JYSZFLKTAHSXMS 179.78085650507808 77.0381_19.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0295857 0.697556733073006
0.3755999036559578 InChI=1S/C14H14N4O/c19-14(17-6-4-10-8-15-9-18-10)12-2-1-3-13-11(12)5-7-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1685.0;360.0;2038.0;460.0;1674.0;1573.0;1573.0;1572.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]([c])[c][c][c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c][c]c([c])[c]1;103.0527:[c][c][c]c1[c][c][c]n1;107.0489:[c]1[c][c][c][c]c1[C][O];109.0287:[C]([C][c][c][n])N=[C][O];111.044:[C]([C][c]n[c])N=[C][O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[c]1[c]c([c]C(=N[C])[O])[c]n1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C];191.1064:[c]([c][c])[c]C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C][c]n[c];237.1116:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0142370 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C7H4O+2H]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H6N2O]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA AHDIURYEVNVDRA 177.40688329661623 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0142370 0.6970313676025528
0.375420035981031 InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-2-1-10-3-5-16-13(10)7-11/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1685.0;360.0;2038.0;460.0;1674.0;1573.0;1573.0;1629.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c][c]c([c])[c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c]c([c])[c][c][c]1;103.0527:[c][c]c1[c][c]nc1[c];107.0489:[c]1[c][c][c][c]c1[C][O];109.0287:[C]([C][c][c][n])N=[C][O];111.044:[C]([C][c]n[c])N=[C][O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[c]1[c][c]c([c][c]C(=[N])[O])n1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C];191.1064:[c]([c])c([c])C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C][c]n[c];237.1116:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0401656 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C7H4O+2H]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H5N2O+H]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA NQEXDDHNJRLZNL 177.32192650268746 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0401656 0.697124147633515
0.3658946567204287 InChI=1S/C14H14N4O/c1-3-18-10-7-5-4-6-9(10)12-11(13(18)19)8(2)16-14(15)17-12/h4-7H,3H2,1-2H3,(H2,15,16,17) 653.0;1220.0;1225.0;1115.0;1015.0;1877.0;1101.0;1877.0;1266.0;843.0;696.0;743.0;1570.0;1670.0;1001.0;1570.0;653.0;1977.0;2168.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[c]([C])nc(=[N])[n];103.0527:[c]1[c][c][c]c([c]1)n[C];105.0456:[c][c][c][c][c]nc=[N];107.0489:c1([C])[c][c]nc(=[N])n1;109.0287:c([C])([c]c=O)nc=[N];111.044:c([C])([c]c=O)nc=[N];121.0276:c1([c]nc(=[N])n[c]1)c=O;125.0598:[C]([C])nc([c]c([C])[n])=O;135.0446:c1([C])c([c]nc(=[N])n1)c=O;149.059:[C]([C])n([c][c])c([c]c([C])[n])=O;153.0542:[C]([C])n1c2[c][c][c][c]c2[c][c][c]1;169.0466:[c]1[c][c]c([c][c]1)c(c([c][C])c=O)[n];181.0492:[c]1[c][c]c2c([c]1)nc(c([c][C])c2[n])=O;182.0547:[c]1[c][c]c2c([c]1)nc(c([c][C])c2[n])=O;191.1064:[C]([C])n([c][c][c])c([c]c([C])nc=[N])=O;211.122:[C]([C])nc1[c][c][c][c]c1c2[c]c([C])n[c]n2;237.1116:[C]([C])n1c2[c][c][c][c]c2c3c(c([C])nc(=[N])n3)[c]1;238.1145:[C]([C])n1c2[c][c][c][c]c2c3c(c([C])nc(=[N])n3)[c]1 254.116761068 CNP0051641 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C3H5N3]+;103.0527:[C7H6N-H]+;105.0456:[C6H4N2]+H+;107.0489:[C5H5N3]+;109.0287:[C5H5N2O]+;111.044:[C5H5N2O+H]+H+;121.0276:[C5H2N3O]+H+;125.0598:[C6H9N2O]+;135.0446:[C6H5N3O]+;149.059:[C8H10N2O-H]+;153.0542:[C11H9N-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H12N3O]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA IEMGHVRYQGQWKM 172.82280967546492 77.0381_19.4;83.0499_59.3;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0051641 0.6957418167875343
0.3655164415191114 InChI=1S/C14H14N4O/c19-14(16-6-5-11-8-15-9-17-11)13-7-10-3-1-2-4-12(10)18-13/h1-4,7-9,18H,5-6H2,(H,15,17)(H,16,19) 1225.0;2548.0;448.0;1773.0;1784.0;1325.0;2649.0;1325.0;1685.0;360.0;460.0;1629.0;1573.0;1573.0;1572.0;1325.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]([c][c][c][c])[c];83.0499:c1([C])[c]n[c]n1;87.0444:C([c][n])(=N[C])[O];91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c]c([c])c([c]1)[n];109.0287:[c]1[c]c(C(=[N])[O])n[c]1;111.044:[C]([C])N=C(c([c])[n])[O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:c1([c])[c]c(C(=N[C])[O])n[c]1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2[c]c([C]=N[C])nc2[c]1;182.0547:[C]([C]c1[c]n[c]n1)N=[C]c2[c][c][c]n2;191.1064:[C]([C]c1[c]n[c]n1)N=C([c][c][c][c])[O];211.122:[c]1[c][c]c2[c]c([C]=N[C][C][c]n[c])nc2[c]1;237.1116:[c]1[c][c]c2[c]c([C]=N[C][C]c3[c]n[c]n3)nc2[c]1;238.1145:[c]1[c][c]c2[c]c([C]=N[C][C]c3[c]n[c]n3)nc2[c]1 254.116761068 CNP0165098 C14H14N4O 77.0381:[C6H4]+H+;79.0547:[C6H5+H]+H+;83.0499:[C4H5N2+H]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H3N2O+H]+H+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H6N2O]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;182.0547:[C10H8N4-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA DNGILHJPWLNHDR 172.64416751015017 77.0381_19.4;79.0547_23.1;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 17 47 786 786_CNP0165098 0.6919459156818728
0.3584511834071068 InChI=1S/C14H14N4O/c19-14(16-6-5-10-7-15-9-18-10)12-8-17-13-4-2-1-3-11(12)13/h1-4,7-9,17H,5-6H2,(H,15,18)(H,16,19) 1225.0;448.0;1784.0;2648.0;1773.0;1324.0;1685.0;360.0;460.0;1629.0;1573.0;1573.0;1572.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];109.0287:c1([c]n[c][c]1)C(=[N])[O];111.044:[C]([C])N=C([c][c][n])[O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[C]([C])N=C(c1[c]n[c][c]1)[O];149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C];182.0547:[C]([C]c1[c]n[c]n1)N=[C]c2[c]n[c][c]2;191.1064:[c]([c])[c][c]C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C][c]n[c];237.1116:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0401435 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H3N2O+H]+H+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H7N2O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;182.0547:[C10H8N4-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA NWPMAYATYARPKV 169.3070382693371 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0401435 0.6877872022516427
0.357771514417637 InChI=1S/C13H18O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-6,8,14H,7H2,1-4H3 908.0;1684.0;1224.0;808.0;1224.0;708.0;360.0;1584.0;460.0;1684.0;1324.0;1784.0;1224.0;1684.0;1684.0;1584.0 2 83.0499:[C](=[C][C][O])[c][c];87.0444:[c]([c]O[C])O[C];107.0489:[C](=[C][C])c([c])[c]O[C];109.0287:[c]([c])c([c]O[C])O[C];111.044:[C](=[C][C][O])[c][c]O[C];121.0276:[C](=[C][C][O])[c][c][c]O[C];125.0598:[C](=[C][C][O])c([c])[c]O[C];135.0446:[C](=[C][C][O])c([c])[c][c]O[C];149.059:[C](=[C][C])c([c])c([c]O[C])O[C];153.0542:[c]([c])c(c([c]O[C])O[C])O[C];163.0368:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.0466:c([c])(c(c([c]O[C])O[C])O[C])[O];181.0492:[c]1[c]c(c(c(c1O[C])O[C])O[C])[O];182.0547:[c]1[c]c(c(c(c1O[C])O[C])O[C])[O];237.1116:[C](=[C][C])c1[c]c(c(c(c1O[C])O[C])O[C])O[C];238.1145:[C](=[C][C])c1[c]c(c(c(c1O[C])O[C])O[C])O[C] 254.115423676 CNP0348309 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H8O2-H]+;149.059:[C9H10O2-H]+;153.0542:[C8H9O3]+;163.0368:[C9H9O3-2H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA PIRJYSSTGDRVTC 168.98601061219043 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0348309 0.6959829997427653
0.3496261028854231 InChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17) 1058.0;1674.0;1729.0;2167.0;1158.0;2649.0;1058.0;1224.0;1326.0;1191.0;1572.0;843.0;1772.0;743.0;1574.0;1326.0;2549.0;1743.0 2 57.0693:[C][C][C][C];77.0381:[c]1[c][c][c][c][c]1;103.0527:[c]1[c]c([c][c][c]1)C#N;105.0456:[c]([c])c1c([c])n[c]n1;107.0489:[c]([c])c1c([c])n[c]n1;125.0598:[C]1[C][C]([C]N1[C]=O)[c][n];141.0921:[C]1[C][C]([C]N1C([C])=O)[c][n];149.059:[C]1[C][C]([C]N1C([C])=O)[c]n[c];153.0542:[c]1[c]c([c]c2c1nc([C][C])n2)[C];163.1131:[C]1[C][C]([C][N]1)c2nc([c])c([c])n2;177.1272:[C]1[C][C]([C]N1[C][C])c2nc([c])[c]n2;181.0492:[c]1[c]c([c]c2c1nc([C][C][N])n2)C#N;181.1212:[C]1[C][C]([C]N1C([C])=O)c([n])n[c][c];182.0547:[c]1[c]c([c]c2c1nc([C][C][N])n2)C#N;191.1064:[C]1[C][C]([C]N1C([C])=O)c2nc([c])[c]n2;211.122:[c]1[c][c][c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2;237.1116:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2)C#N;238.1145:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2)C#N 254.116761068 CNP0010630 C14H14N4O 57.0693:[C4H7+H]+H+;77.0381:[C6H3+H]+H+;103.0527:[C7H3N+H]+H+;105.0456:[C6H4N2]+H+;107.0489:[C6H4N2+2H]+H+;125.0598:[C6H8N2O]+H+;141.0921:[C7H11N2O+H]+H+;149.059:[C8H10N2O-H]+;153.0542:[C10H7N2-2H]+;163.1131:[C9H10N3+2H]+H+;177.1272:[C10H12N3+2H]+H+;181.0492:[C10H7N4-2H]+;181.1212:[C9H12N3O+2H]+H+;182.0547:[C10H7N4-H]+;191.1064:[C10H12N3O]+H+;211.122:[C13H14N3-H]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA RBEUOEVENQWKKK 165.13869313677907 57.0693_13.7;77.0381_19.4;103.0527_13.4;105.0456_13.4;107.0489_90.5;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.1131_17.5;177.1272_19.4;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 18 47 786 786_CNP0010630 0.6821115008635658
0.2983781825428401 InChI=1S/C14H14N4O/c15-13-7-14(16)11(9-19)6-10(13)8-17-18-12-4-2-1-3-5-12/h1-9,18H,15-16H2 305.0;405.0;1529.0;713.0;853.0;613.0;843.0;743.0;1324.0;1224.0;1324.0;348.0;613.0;1729.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;83.0499:[c]([C]=N[N])[c][N];105.0456:[c]1[c][c][c]c([c]1)[N][N];107.0489:[c]1[c][c][c]c([c]1)[N][N];109.0287:[c]([C]=O)c([c][c][N])[N];111.044:[c]([C]=O)c([c][c][N])[N];125.0598:c([c])([C]=O)c([c][c][N])[N];135.0446:[c]1[c]c([C]=O)c([c]c1[N])[N];149.059:c1([c]c([C]=O)c([c]c1[N])[N])[C];153.0542:[c]1[c][c][c]c([c]1)[N]N=[C][c][c][c];211.122:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c][c]c([c][c]2)[N];237.1116:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c]c([C])c([c]c2[N])[N];238.1145:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c]c([C])c([c]c2[N])[N] 254.116761068 CNP0249631 C14H14N4O 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;83.0499:[C3H4N3]+H+;105.0456:[C6H6N2-H]+;107.0489:[C6H6N2]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H6N2O]+H+;125.0598:[C6H7N2O+H]+H+;135.0446:[C7H7N2O]+;149.059:[C8H8N2O]+H+;153.0542:[C10H7N2-2H]+;211.122:[C13H10N3+2H]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA OLBTZHWNRLHWJK 140.9327928292573 77.0381_19.4;79.0547_23.1;83.0499_59.3;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;211.122_19.0;237.1116_103.0;238.1145_24.0 14 47 786 786_CNP0249631 0.655015870670315
0.2851246490606844 InChI=1S/C14H14N4O/c1-10-17-13-5-3-2-4-12(13)14(19)18(10)7-6-11-8-15-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,15,16) 653.0;2036.0;448.0;1773.0;2342.0;1553.0;1001.0;1968.0;843.0;1936.0;743.0;1201.0;1001.0;1423.0;1309.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c]c([c][c]1)[c];103.0527:[c]1[c][c][c]c([c]1)n[c];107.0489:[C]([C][c][c])nc([C])[n];109.0287:[C]([C])n(c([C])[n])c=O;111.044:[C]([C])n(c([C])[n])c=O;135.0446:[c]1[c][c]c(c([c]1)[n])c([n])=O;149.059:[C]([C]c1[c]n[c]n1)n([c])c=O;169.0466:[c]1[c][c]c([c][c]1)c(n[C][C][c][c])=O;182.0547:[c]1[c][c]c2c([c]1)n[c]n([C][C][c])c2=O;191.1064:[C]([C]c1[c]n[c]n1)n([c][C])c([c][c])=O;211.122:[c]1[c][c]c2c([c]1)nc([C])n([C][C][c]n[c])[c]2;237.1116:[c]1[c][c]c2c([c]1)nc([C])n([C][C]c3[c]n[c]n3)[c]2;238.1145:[c]1[c][c]c2c([c]1)nc([C])n([C][C]c3[c]n[c]n3)[c]2 254.116761068 CNP0392870 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H4N]+H+;107.0489:[C6H8N2-H]+;109.0287:[C5H7N2O-2H]+;111.044:[C5H7N2O]+;135.0446:[C7H4N2O+2H]+H+;149.059:[C7H7N3O]+;169.0466:[C11H9NO-2H]+;182.0547:[C11H8N2O-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA YEECLDVKKHPZOT 134.67275909429043 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;135.0446_30.6;149.059_29.3;169.0466_15.0;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0392870 0.6560857213089052
0.2759455301518024 InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-1-2-13-10(7-11)3-5-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 2167.0;1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1968.0;843.0;743.0;1674.0;1573.0;1573.0;1629.0;1324.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c][c]c([c])[c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c][c]c([c])[c]1;103.0527:[c]([c])c1c([c][c]n1)[c];109.0287:[C]([C][c][c][n])[N][C]=O;111.044:[C]([C][c]n[c])[N][C]=O;125.0598:[C]([C][c]n[c][n])[N][C]=O;135.0446:[c]1[c]c([c][c]C([N])=O)[c]n1;149.059:[C]([C]c1[c]n[c]n1)[N]C([c])=O;163.1131:[C]([C]c1[c]n[c]n1)[N][C]c([c])[c];191.1064:[c][c]c([c])C([N][C][C]c1[c]n[c]n1)=O;211.122:[c]1[c]c([c]c([c])[c]1)[C][N][C][C]c2[c]n[c]n2;237.1116:[c]1[c]c([c]c2[c][c]nc12)[C][N][C][C]c3[c]n[c]n3;238.1145:[c]1[c]c([c]c2[c][c]nc12)[C][N][C][C]c3[c]n[c]n3 254.116761068 CNP0401553 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H5N2O+H]+H+;149.059:[C7H8N3O-H]+;163.1131:[C9H10N3+2H]+H+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H12N3]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA ZELYBXBAGMKCOA 130.3371912169211 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;163.1131_17.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0401553 0.6469066495198023
0.1884882131033237 InChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3 765.0;1684.0;1224.0;1784.0;1684.0;2242.0;665.0;1022.0;1378.0;305.0;2246.0;1382.0;2446.0;1122.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[c]([c])c([c])O[C];103.0527:[c]1[c]c([c][c][c]1)[N][C];105.0456:[c]1[c][c]c([c][c]1)n[n];107.0489:[c]1[c][c][c][c]c1O[C];125.0598:[c]([c][c][N][C][n])[c]O[C];135.0446:[c]1[c]c([c][c]c1[O])[N][C][n];141.0921:[c]([c][c][N][C]n[n])[c]O[C];149.059:[c]1[c]c([c][c]c1O[C])[N][C][n];169.0466:[c]1[c]c([c][c][c]1)[N][C]n2[c][c]nn2;181.0492:[c]1[c]c([c][c][c]1)[N][C]n2[c]c([c])nn2;182.0547:[c]1[c]c([c][c][c]1)[N][C]n2[c]c([c])nn2;191.1064:[c]1[c]c([c][c]c1O[C])[N][C]n[c][c][n];211.122:[c]1[c][c]c(c([c]1)n[C][N]c2[c][c][c][c][c]2)[n] 254.116761068 CNP0029649 C14H14N4O 77.0381:[C6H3+H]+H+;83.0499:[C5H6O]+H+;103.0527:[C7H5N]+;105.0456:[C6H4N2]+H+;107.0489:[C7H7O]+;125.0598:[C6H8N2O]+H+;135.0446:[C7H7N2O]+;141.0921:[C6H8N3O+2H]+H+;149.059:[C8H10N2O-H]+;169.0466:[C9H6N4-H]+;181.0492:[C10H7N4-2H]+;182.0547:[C10H7N4-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H10N3+2H]+H+ UHFFFAOYSA BOBQVFVCAFBBDK 89.02852769482777 77.0381_19.4;83.0499_59.3;103.0527_13.4;105.0456_13.4;107.0489_90.5;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0 14 47 786 786_CNP0029649 0.6054600278217693
1.0 InChI=1S/C13H16O4/c1-4-5-10-9(6-7-11(14)15)12(16)13(17-10)8(2)3/h6-7H,4-5H2,1-3H3,(H,14,15) 808.0;1072.0;708.0;1256.0;1256.0;1056.0;1056.0;896.0;796.0;1056.0;896.0;808.0;1168.0;1044.0;696.0;808.0;348.0;448.0;696.0;796.0;360.0 2 55.0178:[C](=[C])[C]=O;57.0702:[C]([C])[C][C];83.0491:C([C])([C])=[C][C]=O;91.0542:[C]([C])[C][C]=[C][C]=[C];107.0479:[C]([C])[C]C(=[C][C]=[C])[O];109.0281:[C](=[C][C]=[C][C])C(=O)[O];111.0445:[C]([C])[C]C(=[C][C]=O)[O];125.06:C([C])([C])=C1C([C]=[C]O1)=O;135.0433:C([C])([C])=C1C([C]=C([C])O1)=O;138.9909:[C](=[C]C(=[C][O])[C]=O)C(=O)[O];145.0175:[C]=[C]C1=[C]OC(=C([C])[C])C1=O;153.0541:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])[O];163.0387:[C]([C])[C]C(=C([C]=[C][C]=O)[C]=O)[O];163.1102:[C]([C])[C]C(=[C][C]=[C])O[C]=C([C])[C];179.0228:[C](=[C]C1=[C]OC(=[C][C])C1=O)C(=O)[O];181.0507:[C]([C])[C]C(=C([C]=[C]C(=O)[O])[C]=O)[O];191.1063:[C]([C])[C]C1=C([C]=[C])C(C(=C([C])[C])O1)=O;192.1093:[C]([C])[C]C1=C([C]=[C])C(C(=C([C])[C])O1)=O;209.1176:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])O[C]=C([C])[C];210.1229:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])O[C]=C([C])[C];219.1025:[C]([C])[C]C1=C([C]=[C][C]=O)C(C(=C([C])[C])O1)=O 236.104858992 CNP0236026 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;91.0542:[C7H9-2H]+;107.0479:[C7H9O-2H]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H6O4]+H+;181.0507:[C9H10O4-H]+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NPEVDKHQEYSYTP 619.9503756052284 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0236026 0.9774885232739113
0.9816398996974048 InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16) 796.0;696.0;1044.0;1639.0;1539.0;1044.0;1144.0;1639.0;1592.0;1539.0;1592.0;1044.0;1408.0;1056.0;1044.0;796.0;696.0;1392.0;348.0;448.0;696.0;796.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]=O)[C][C];101.0607:[C]([C])([C][C][O])[C]=O;105.069:[C]1[C][C][C]=[C]C1([C])[C];107.0479:[C]1[C]C([C]=[C][C]1[C])=O;109.0281:[C]1[C]C([C]=O)=[C]C1=O;109.1007:[C]1[C][C][C]=[C]C1([C])[C];111.0445:[C][C]C([C]=[C][C]=O)=O;119.0865:[C]1[C][C]C([C])=[C]C1([C])[C];125.06:[C][C]C(C([C])=[C][C]=O)=O;135.0433:[C][C]C(C=1[C][C]C([C]1)=O)=O;153.0541:[C][C]C([C][C][C][C]C(=O)[O])=O;163.0387:[C]1([C]C(C([C])=O)=[C]C1=O)[C][C]=O;163.1102:[C]1[C]C(C([C][C][C])=[C]C1([C])[C])=O;179.0228:[C]1([C]C(C([C])=O)=[C]C1=O)[C]C(=O)[O];181.0507:[C]1([C]C(C([C])=O)=[C]C1=O)[C]C(=O)[O];181.1233:[C]([C])C([C])([C])[C]=[C][C][C][C]C(=O)[O];191.1063:[C]1[C]C(C=2[C][C]([C])C(C2C1([C])[C])=O)=O;192.1093:[C]1[C]C(C=2[C][C]([C])C(C2C1([C])[C])=O)=O;209.1176:[C]([C])C([C])([C])C1=[C][C][C]([C]C(=O)[O])C1=O;210.1229:[C]([C])C([C])([C])C1=[C][C][C]([C]C(=O)[O])C1=O;219.1025:[C]1[C]C(C=2[C][C]([C][C]=O)C(C2C1([C])[C])=O)=O 236.104858992 CNP0076668 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H10-H]+;107.0479:[C7H7O]+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H10+2H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H12-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA UDGQJBVBTOPBIQ 608.5680245264848 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0076668 0.9747977261082557
0.953297519678419 InChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3 1044.0;808.0;1420.0;708.0;1492.0;1320.0;1056.0;1056.0;808.0;1256.0;1268.0;708.0;1068.0;1404.0;796.0;696.0;1320.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]([C])=[C][C][C][O];96.9945:[C]1([C]C(=O)O[C]1)[O];101.0607:[C]([C])=[C][C]([C][O])[O];107.0479:[C]([C])=[C][C]O[C][C]=[C];109.0281:[C](=[C])[C]1[C][C]C(=O)O1;111.0445:[C]([C])=[C][C]([C])O[C]=O;125.06:[C]([C])=[C][C]([C]([C]=[C])[O])[O];135.0433:[C]([C])=[C][C]1[C]C(=[C])C(=O)O1;138.9909:C1(=[C][C]([C]O[C]1)[O])C(=O)[O];145.0175:[C]([C])=[C][C]1[C]C(=[C][C])C(=O)O1;153.0541:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[O];163.0387:[C]([C])=[C][C]1[C](C(=[C][C])C(=O)O1)[O];163.1102:[C]([C])=[C][C]O[C]([C]=[C])[C][C]=[C][C];179.0228:[C](=[C])[C]1[C]([C]=C2[C]([C]OC2=O)O1)[O];181.0507:[C](=[C])[C]1[C]([C]=C2[C]([C]OC2=O)O1)[O];181.1233:[C]([C])=[C][C]([C]([C])[O])O[C][C][C]=[C][C];191.1063:[C]([C])=[C][C]1[C]([C]=[C][C]([C][C]=[C][C])O1)[O];192.1093:[C]([C])=[C][C]1[C]([C]=[C][C]([C][C]=[C][C])O1)[O];209.1176:[C]([C])=[C][C]1[C]([C]=[C][C]([C]([C]=[C][C])[O])O1)[O];210.1229:[C]([C])=[C][C]1[C]([C]=[C][C]([C]([C]=[C][C])[O])O1)[O];219.1025:[C]([C])=[C][C]1[C][C]=C2[C]([C]([C]=[C][C])OC2=O)O1 236.104858992 CNP0303703 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA QXZDESIVIREXNJ 590.9971553881685 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0303703 1.0
0.9467210996620188 InChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3 796.0;1520.0;708.0;896.0;708.0;796.0;348.0;348.0;796.0;808.0;908.0;1268.0;1408.0;1308.0;1628.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C][O];57.0702:[C][C][C][C];83.0491:[C]([C])=C=[C][C][O];101.0607:[C](=[C])[C]([C]1[C]O1)[O];107.0479:[C]([C])=C=[C][C]1[C]([C])O1;109.0281:C(=[C])=[C][C]1[C]([C][O])O1;111.0445:[C]=[C][C]1[C][C]C(=O)O1;125.06:[C]([C])=C=[C][C]1[C]([C][O])O1;135.0433:C(=[C])=[C][C]1[C]([C]([C]=[C])[O])O1;153.0541:[C](=[C][C]1[C][C]C(=O)O1)[C]([C])[O];163.0387:[C](=[C][C]1[C][C]C(=O)O1)[C][C]2[C]O2;163.1102:[C]([C])=C=[C][C]1[C]([C][C]=[C][C][C])O1;179.0228:[C](=[C])[C]1[C]([C]([C]=[C][C]O[C]=O)[O])O1;181.0507:[C](=[C])[C]1[C]([C]([C]=[C][C]O[C]=O)[O])O1;181.1233:[C]([C])=C=[C][C][C][C]([C]=[C][C]([C])[O])[O];191.1063:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C][C][C])[O])O1;192.1093:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C][C][C])[O])O1;209.1176:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C]([C][C])[O])[O])O1;210.1229:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C]([C][C])[O])[O])O1;219.1025:[C]([C])=C=[C][C]1[C]([C][C]=[C][C]2[C][C]C(=O)O2)O1 236.104858992 CNP0424254 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FBHYWPKGIKYEKG 586.9201013288634 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0424254 0.9627233020649862
0.9426242244092028 InChI=1S/C13H16O4/c1-3-4-9-5-8-6-10(16-2)7-11(14)12(8)13(15)17-9/h6-7,9,14H,3-5H2,1-2H3 1256.0;708.0;1539.0;2296.0;696.0;2132.0;1256.0;1156.0;2032.0;1572.0;1572.0;796.0;2396.0;1168.0;1572.0;808.0;1268.0;708.0;708.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];96.9945:c([c])([c]C(=O)[O])[O];101.0607:[C]([C])[C][C]O[C]=O;105.069:[C]([C])[C][C][C]c([c])[c];107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:[c]1[c]c([c]c([c]1)[O])[O];109.1007:[C]([C])[C][C][C]c([c])[c];111.0445:c([c])([c]c([c])[O])O[C];125.06:[c]([C])[c]c([c][c][O])O[C];135.0433:c1([C])[c]c([c]c([c]1)[O])O[C];138.9909:[c]([c]c([c]C(=O)[O])[O])O[C];145.0175:c1([C])[c]c([c][c]c1[C]=O)O[C];153.0541:[C]([C])[C]1[C][c]c([c][O])C(=O)O1;163.0387:c1([C])[c]c([c]c(c1[C]=O)[O])O[C];163.1102:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];179.0228:c12[C][C]OC(c1c([c]c([c]2)[O])[O])=O;181.0507:c1([C])[c]c([c]c(c1C(=O)[O])[O])O[C];181.1233:[C]([C])[C][C][C][c][c]c([c][c][O])O[C];191.1063:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])O[C];192.1093:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])O[C];209.1176:[C]([C])[C][C]([C]c1[c]c([c]c([c]1)[O])O[C])[O];210.1229:[C]([C])[C][C]([C]c1[c]c([c]c([c]1)[O])O[C])[O];219.1025:[C]([C])[C][C]1[C]c2[c]c([c][c]c2C(=O)O1)O[C] 236.104858992 CNP0114247 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H8O2]+H+;105.069:[C8H11-2H]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA RYPQHAKCQSXFGH 584.3802419770723 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0114247 0.9636563887977689
0.9408878875776836 InChI=1S/C13H16O4/c1-8(2)4-5-9-11(15)6-12(17-3)10(7-14)13(9)16/h4,6-7,15-16H,5H2,1-3H3 1324.0;448.0;1936.0;1684.0;1684.0;1584.0;1672.0;1584.0;1572.0;1572.0;1672.0;1684.0;696.0;708.0;972.0;348.0;1772.0;808.0;908.0;448.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:[C]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([C]=O)([c][O])[c][O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:c([C]=O)(c([c])O[C])[c];111.0445:[c]([C])c([c][c]O[C])[O];125.06:[C]([C]=[C][C])c([c][O])[c][O];135.0433:[C]([C]=[C][C])[c]c([c][C]=O)[O];138.9909:c([C]=O)(c([c][c][O])[O])[c][O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:c1([C])[c][c]c(c([C]=O)c1[O])O[C];179.0228:[C]([C])c1c([c]c(c([C]=O)c1[O])[O])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C]=C([C])[C])[c]c([c]c([c])O[C])[O];191.1063:[C]([C]=C([C])[C])c1[c][c]c([c]c1[O])O[C];192.1093:[C]([C]=C([C])[C])c1[c][c]c([c]c1[O])O[C];209.1176:[C]([C]=C([C])[C])c1c([c]c([c]c1[O])O[C])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([C])[c]O[C])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c(c([C]=O)c1[O])O[C] 236.104858992 CNP0263836 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H4O4-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PKROQYBIPGTTND 583.3037993061948 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0263836 0.9613198348826938
0.9408568109968024 InChI=1S/C13H16O4/c1-3-4-5-9-8(2)6-7-10(12(14)15)11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17) 1784.0;348.0;1772.0;1584.0;1772.0;1684.0;1324.0;1224.0;1224.0;1672.0;1324.0;796.0;1324.0;896.0;696.0;2067.0;808.0;1684.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])[C][C];91.0542:[C]([C])[c]c([C])[c][c];96.9945:[c]([c][C]=O)C(=O)[O];105.069:[C]([C])[C][c]c([C])[c][c];107.0479:[C]([C])[C][C][c][c][C]=O;109.0281:[c]([c][c][C])[c]C(=O)[O];109.1007:[C]([C])[C][C][c]c([C])[c];111.0445:[c]([c][c][C])[c]C(=O)[O];119.0865:[C]([C])[C][C]c(c([C])[c])[c];125.06:[C]([C])[C][C][c][c]C(=O)[O];135.0433:[c]1[c]c([C])[c]c([c]1)C(=O)[O];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c]c([C])c([C])c([c]1)C(=O)[O];145.1023:[C]([C])[C][C]c1c([C])[c][c][c][c]1;153.0541:[c]([c][c][C])c([c]C(=O)[O])[C][O];163.0387:[c]1[c]c([C])[c]c(c1[C]=O)C(=O)[O];163.1102:[C]([C])[C][C]c(c([C])[c][c])[c][C]=O;179.0228:[c]1[c]c([C])[c]c(c1C(=O)[O])C(=O)[O];181.0507:[c]1[c]c([C])[c]c(c1C(=O)[O])C(=O)[O];181.1233:[C]([C])[C][C]c(c([C])[c][c])[c]C(=O)[O];191.1063:[C]([C])[C][C]c1c([C])[c][c][c]c1C(=O)[O];192.1093:[C]([C])[C][C]c1c([C])[c][c][c]c1C(=O)[O];209.1176:[C]([C])[C][C]c([c][C])c(c([c])[C][O])C(=O)[O];210.1229:[C]([C])[C][C]c([c][C])c(c([c])[C][O])C(=O)[O];219.1025:[C]([C])[C][C]c1c([C])[c][c]c(c1C(=O)[O])[C]=O 236.104858992 CNP0076529 C13H16O4 55.0178:[C3O+2H]+H+;57.0702:[C4H9]+;91.0542:[C7H9-2H]+;96.9945:[C4O3]+H+;105.069:[C8H11-2H]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H13]+;111.0445:[C6H6O2]+H+;119.0865:[C9H12-H]+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H4O4-H]+;145.0175:[C9H7O2-2H]+;145.1023:[C11H12]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PDCPZHJWRVFINH 583.2845333682051 55.0178_72.7;57.0702_67.5;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 26 32 792 792_CNP0076529 0.943599350745121
0.9332548636634336 InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17) 1224.0;448.0;1672.0;1684.0;1584.0;696.0;1572.0;1772.0;1672.0;1572.0;696.0;1772.0;808.0;1191.0;708.0;448.0;2036.0;348.0;2167.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:C([C])([C])=[C];83.0491:c([C])([c])c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c]([c]c([c])[C][O])[c][O];109.1007:[C]([C]=C([C])[C])[c][c][c];111.0445:[c]([c]c([c])[C][O])[c][O];119.0865:[C]([C]=C([C])[C])[c][c][c][c];135.0433:[c]1[c]c([c]c([C])c1[O])[C][O];138.9909:[c]([c][c][C](C(=O)[O])[O])[c][O];145.1023:[C]([C]=C([C])[C])c1[c][c][c][c][c]1;153.0541:[c]1[c]c([c][c]c1[O])[C]([C][O])[O];163.0387:[c]1[c]c([c]c([C])[c]1)[C](C(=O)[O])[O];163.1102:[C]([C]=C([C])[C])c1[c][c][c][c]c1[O];179.0228:[C]([C])[c]c([c][c][c][C](C(=O)[O])[O])[O];181.0507:[c]1[c]c([c]c([C])c1[O])[C](C(=O)[O])[O];181.1233:[C]([C]=C([C])[C])[c][c]c([c])[C]([C][O])[O];191.1063:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][O];192.1093:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][O];209.1176:[C]([C]=C([C])[C])[c][c]c([c][c])[C](C(=O)[O])[O];210.1229:[C]([C]=C([C])[C])c([c][c][C]([C][O])[O])c([c])[O];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c][c]1)[C](C(=O)[O])[O] 236.104858992 CNP0073449 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H5O2+H]+H+;119.0865:[C9H11]+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;145.1023:[C11H11+H]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VBHJEUYYPUPECH 578.5717032635519 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;135.0433_155.7;138.9909_68.8;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0073449 0.9394618357184287
0.9251148583797404 InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(14)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16) 1572.0;448.0;1572.0;1684.0;1772.0;1572.0;1772.0;1572.0;1572.0;1572.0;1572.0;696.0;1684.0;1191.0;708.0;1672.0;972.0;348.0;1324.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:c([C])([c])[c]O[C];91.0542:[C]([C]=C([C])[C])[c][c];101.0607:[c]([C])c([c][O])O[C];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];111.0445:[c]([C])c(c([c])[O])O[C];119.0865:[C]([C]=C([C])[C])[c][c][c][c];125.06:c([C])([c])c(c([c])[O])O[C];135.0433:c1([C])[c][c][c]c(c1O[C])[O];138.9909:c([c])([c]c([c][O])[O])C(=O)[O];153.0541:[c]1[c]c([c]c(c1O[C])[O])[C][O];163.0387:c1([C])[c]c([c][c]c1O[C])C(=O)[O];163.1102:[C]([C]=C([C])[C])c([c][c][c])[c]O[C];179.0228:[C]([C])c1[c]c([c]c(c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c([c]c(c1O[C])[O])C(=O)[O];181.1233:[C]([C]=C([C])[C])c([c])c(c([c])[O])O[C];191.1063:[C]([C]=C([C])[C])c1[c][c][c]c(c1O[C])[O];192.1093:[C]([C]=C([C])[C])c1[c][c][c]c(c1O[C])[O];209.1176:[C]([C]=C([C])[C])c([c]c([c])C(=O)[O])[c]O[C];210.1229:[C]([C]=C([C])[C])[c]c(c([c][c][C][O])[O])O[C];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C])C(=O)[O] 236.104858992 CNP0202271 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H9]+;107.0479:[C7H9O-2H]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;119.0865:[C9H10]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DCFNCYBBSZDNLF 573.5253039304978 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0202271 0.9510355060954083
0.924966975769365 InChI=1S/C13H16O4/c1-5-8(4)17-13(16)10-9(5)6(2)11(14)7(3)12(10)15/h5,8,14-15H,1-4H3 1256.0;708.0;1224.0;696.0;2132.0;2044.0;1572.0;2032.0;1324.0;1224.0;796.0;1168.0;1224.0;808.0;1932.0;808.0;708.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])[C][C];83.0491:[c]([C])c([c][C])[O];101.0607:[C]([C])[C]([C])O[C]=O;105.069:[C]([C])([C][C])c([c][C])[c];107.0479:[C]([C])([C][C])[c][c][C]=O;109.0281:[C]1([C])[C][c][c]C(=O)O1;109.1007:[C]([C])([C][C])c([c][C])[c];111.0445:[c]([C])c(c([C])[c][O])[O];125.06:[C]1([C])[C]([C])OC([c][c]1)=O;135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c(c(c([C])[c]1)[O])[C]=O;153.0541:[C]1([C])[C]([C])OC(c([c]1)[c][O])=O;163.0387:c1([C])[c]c(c(c([C])c1[O])[O])[C]=O;163.1102:[C]([C])([C][C])c([c][C])[c]c([c][C])[O];179.0228:c1([C])[c]c(c(c([C])c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c(c(c([C])c1[O])[O])C(=O)[O];181.1233:[C]([C])([C][C])[c]c([C])c(c([C])[c][O])[O];191.1063:[C]([C])([C][C])c1c([C])c(c([C])c([c]1)[O])[O];192.1093:[C]([C])([C][C])c1c([C])c(c([C])c([c]1)[O])[O];209.1176:[C]([C])([C]([C])[O])c1c([C])c(c([C])c([c]1)[O])[O];210.1229:[C]([C])([C]([C])[O])c1c([C])c(c([C])c([c]1)[O])[O];219.1025:[C]1([C])[C]([C])OC(c2c1c([C])[c]c([C])c2[O])=O 236.104858992 CNP0124714 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;101.0607:[C5H8O2]+H+;105.069:[C8H11-2H]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;109.1007:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GMLFHEQJHMFUQF 573.43362405065 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0124714 0.9450069868048679
0.923762626986476 InChI=1S/C13H16O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,10,16H,9H2,1-2H3 696.0;896.0;1420.0;1156.0;1091.0;696.0;1044.0;1044.0;1056.0;1044.0;1160.0;808.0;1056.0;1256.0;796.0;696.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C](=[C])[C]=[C][C]=O;96.9945:C([C])([C]([C]=O)[O])=O;101.0607:[C]([C])([C])[C]([C]=O)[O];105.069:[C]([C])=[C][C]=[C][C]=[C][C];107.0479:[C](=[C])[C]=[C][C]=[C][C]=O;109.0281:[C](=[C])[C]=[C]C([C][O])=O;111.0445:[C](=[C])C([C]([C][C])[O])=O;125.06:[C](=[C])C([C]([C]([C])[C])[O])=O;135.0433:[C](=[C])[C]=[C][C]=[C]C([C][O])=O;138.9909:[C]1[C]OC(C1(C([C])=O)[O])=O;153.0541:[C](=[C])C([C]1[C]([C])[C]OC1=O)=O;163.0387:[C](=[C])[C]=[C][C]=[C]C([C]([C]=O)[O])=O;163.1102:[C]([C])=[C][C]=[C][C]=[C]C([C][C][C])=O;179.0228:[C](=[C])[C]=[C]C(C1([C][C]OC1=O)[O])=O;181.0507:[C](=[C])[C]=[C]C(C1([C][C]OC1=O)[O])=O;191.1063:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C])[O])=O;192.1093:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C])[O])=O;209.1176:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C][O])[O])=O;210.1229:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C][O])[O])=O;219.1025:[C]([C])=[C][C]=[C][C]=[C]C([C]1[C]([C])[C]OC1=O)=O 236.104858992 CNP0148983 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H4O+2H]+H+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA RWASPUYSBCKZER 572.6869875703383 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0148983 0.9562825232181827
0.9212654651809334 InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3 696.0;896.0;1455.0;1168.0;1091.0;696.0;1056.0;972.0;1451.0;808.0;1056.0;1244.0;808.0;1044.0;796.0;696.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C](=[C])[C]=[C][C]=O;91.0542:[C]([C])=[C][C]=[C][C][C];101.0607:[C]([C])([C]([C])[O])[C]=O;105.069:[C]([C])=[C][C]=[C][C][C]=[C];107.0479:[C](=[C])[C]=[C]C([C]=[C])=O;109.0281:[C](=[C])C([C]=[C][C][O])=O;111.0445:[C]1([C])[C][C]([C])OC1=O;119.0865:[C]([C])=[C][C]=[C][C][C]=[C][C];125.06:[C](=[C])[C]1[C][C]([C])C(=O)O1;135.0433:[C](=[C])[C]=[C]C([C]=[C][C][O])=O;138.9909:[C](=[C][C]=O)[C]([C][O])O[C]=O;153.0541:[C](=[C][C]=O)[C]1[C][C]([C])C(=O)O1;163.0387:[C](=[C])[C]=[C]C([C]=[C][C]O[C]=O)=O;179.0228:[C](=[C])C([C]=[C][C]1[C]([C]C(=O)O1)[O])=O;181.0507:[C](=[C])C([C]=[C][C]1[C]([C]C(=O)O1)[O])=O;191.1063:[C]([C])=[C][C]=[C]C([C]=[C][C][C]([C][C])[O])=O;192.1093:[C]([C])=[C][C]=[C]C([C]=[C][C][C]([C][C])[O])=O;209.1176:[C]([C])=[C][C]=[C]C([C]=[C][C]([C]([C][C])[O])[O])=O;210.1229:[C]([C])=[C][C]=[C]C([C]=[C][C]([C]([C][C])[O])[O])=O;219.1025:[C]([C])=[C][C]=[C]C([C]=[C][C]1[C][C]([C])C(=O)O1)=O 236.104858992 CNP0327281 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H4O+2H]+H+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CHVSHKYLCMVWML 571.1388711710451 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0327281 0.9597469367954474
0.917772120403024 InChI=1S/C13H16O4/c1-5-12(4)7-16-11(15)13(12)10(14)6-9(17-13)8(2)3/h5-6,8H,1,7H2,2-4H3 1156.0;1072.0;808.0;1508.0;1516.0;1044.0;796.0;696.0;1044.0;1044.0;708.0;1056.0;1416.0;696.0;796.0;1404.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C]=[C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])C(=[C])[O];101.0607:[C]([C])([C])[C]O[C]=O;107.0479:[C]([C])([C])[C]=[C]C([C])=O;109.0281:[C]([C])C1=[C]C([C]O1)=O;111.0445:[C](=[C])[C]([C])[C]O[C]=O;125.06:[C]([C])([C])C1=[C]C([C]O1)=O;135.0433:[C](=[C])[C]([C])[C]1C([C]=[C]O1)=O;138.9909:[C]1=[C]C([C](C(=O)O[C])O1)=O;153.0541:[C](=[C])C1([C])[C]OC([C]1[C]=O)=O;163.0387:[C](=[C])[C]([C])C1(C([C]=[C]O1)=O)[C]=O;163.1102:[C](=[C])[C]([C])[C]C([C]=[C][C]([C])[C])=O;179.0228:[C](=[C])[C]1[C]OC(C21C([C]=[C]O2)=O)=O;181.0507:[C]([C])([C])C1=[C]C([C](C(=O)O[C])O1)=O;181.1233:[C](=[C])C([C])([C][O])[C]OC(=[C])[C]([C])[C];191.1063:[C](=[C])C([C])([C])[C]1C([C]=C([C]([C])[C])O1)=O;192.1093:[C](=[C])C([C])([C])[C]1C([C]=C([C]([C])[C])O1)=O;209.1176:[C](=[C])C1([C])[C]OC([C]1OC(=[C])[C]([C])[C])=O;210.1229:[C](=[C])C1([C])[C]OC([C]1OC(=[C])[C]([C])[C])=O;219.1025:[C](=[C])C([C])([C])C1(C([C]=C([C]([C])[C])O1)=O)[C]=O 236.104858992 CNP0183414 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H3O4]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MZTZVVFRZLLCGP 568.9731707638616 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0183414 0.9417643807097464
0.9152548422304654 InChI=1S/C13H16O4/c1-7-3-4-9-6-10(5-8(2)14)17-13(16)11(9)12(7)15/h3-4,8,10,14-15H,5-6H2,1-2H3 1256.0;1268.0;1168.0;1256.0;808.0;1256.0;696.0;1572.0;1156.0;1772.0;708.0;1168.0;1324.0;696.0;1932.0;1772.0;1572.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C][C])[O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]([C])[O];91.0542:[c]1[c]c([C])[c][c][c]1;101.0607:[C]([C])([C][C]([C])[O])[O];105.069:[c]1[c]c([C])[c][c]c1[C];107.0479:[c]1[c]c([C])c([c][c]1)[O];109.0281:[c]1[C][C]([C])OC([c]1)=O;111.0445:[C]([C])[C][C]([C])O[C]=O;125.06:c1([c])[C][C]([C])OC([c]1)=O;135.0433:[c]1[c]c([C])c(c([c]1)[C]=O)[O];145.0175:[c]1[c]c([C])[c]c(c1[C])C(=O)[O];153.0541:[C]([C])([C][C]1[C][c][c]C(=O)O1)[O];163.0387:[c]1[c][c]c(c2c1[C][C]OC2=O)[O];163.1102:[c]([c][c][C])c([C][C][C][C]([C])[O])[c];179.0228:[C]([C][C]1[C]c([c])c([c][O])C(=O)O1)[O];181.0507:[C]([C][C]1[C]c([c])c([c][O])C(=O)O1)[O];181.1233:[c]([c]c([C])[c][O])[c][C][C][C][C]([C])[O];191.1063:[c]1[c]c([C])c([c]c1[C][C][C][C]([C])[O])[O];192.1093:[c]1[c]c([C])c([c]c1[C][C][C][C]([C])[O])[O];209.1176:[c]1[c]c([C])c([c]c1[C][C]([C][C]([C])[O])[O])[O];210.1229:[c]1[c]c([C])c([c]c1[C][C]([C][C]([C])[O])[O])[O];219.1025:[c]1[c]c([C])c(c2c1[C][C]([C][C][C])OC2=O)[O] 236.104858992 CNP0318336 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;163.1102:[C11H15O]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WDCHVRICDGHOKM 567.4125832152811 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0318336 0.9366597621005283
0.9127819702566664 InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3 1044.0;1044.0;1856.0;1168.0;1244.0;1056.0;1056.0;1256.0;1256.0;1068.0;1168.0;708.0;796.0;696.0;1144.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]([C])=[C][C]O[C];96.9945:[C]([C])OC([C][O])=O;101.0607:[C]([C])=[C][C]([C][O])[O];107.0479:[C]([C])=[C][C]O[C][C]=[C];111.0445:[C]([C])=[C][C][C]O[C]=O;125.06:[C]([C])=[C][C]([C]=[C][C][O])[O];135.0433:[C]([C])=[C][C]1[C](C(=[C])[C]O1)[O];138.9909:C1(=[C][C](C(=O)O[C]1)[O])[C][O];153.0541:[C]([C])=[C][C][C]=[C][C](C(=O)[O])[O];163.0387:[C]([C])=[C][C]([C]1[C]=[C][C]C(=O)O1)[O];163.1102:[C]([C])=[C][C]1C(=[C])[C][C]([C]=[C][C])O1;179.0228:[C](=[C])[C]1C2=[C][C](C(=O)O[C]2[C]O1)[O];181.0507:[C](=[C])[C]1C2=[C][C](C(=O)O[C]2[C]O1)[O];181.1233:[C]([C])=[C][C]([C]=[C][C][O])O[C][C]=[C][C];191.1063:[C]([C])=[C][C]1C(=[C][C][O])[C][C]([C]=[C][C])O1;192.1093:[C]([C])=[C][C]1C(=[C][C][O])[C][C]([C]=[C][C])O1;209.1176:[C]([C])=[C][C]1C(=[C][C][O])[C]([C]([C]=[C][C])O1)[O];210.1229:[C]([C])=[C][C]1C(=[C][C][O])[C]([C]([C]=[C][C])O1)[O];219.1025:[C]([C])=[C][C]1C2=[C][C]C(=O)O[C]2[C]([C]=[C][C])O1 236.104858992 CNP0107772 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H7O]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H9O-2H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H9O2-2H]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DXYMGZNZFBKDCX 565.8795253063008 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0107772 0.9553338748612572
0.9118273115615112 InChI=1S/C13H16O4/c1-7(2)4-5-9-10(14)6-8(3)11(12(9)15)13(16)17/h4,6,14-15H,5H2,1-3H3,(H,16,17) 1572.0;448.0;1672.0;1684.0;1672.0;1584.0;1672.0;1572.0;1572.0;1572.0;696.0;1672.0;1191.0;708.0;1672.0;960.0;348.0;1324.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];57.0702:C([C])([C])=[C];83.0491:[c]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([c])([c][O])C(=O)[O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:c([C])([c][c][O])[c][c][O];111.0445:[c]([C])[c]c([c][c][O])[O];125.06:[c]([C])[c]c(c([C])[c][O])[O];135.0433:c1([C])[c]c(c([C])c([c]1)[O])[O];138.9909:[c]([c][c][O])c([c][O])C(=O)[O];153.0541:c1([C])[c]c([c]c(c1[C][O])[O])[O];163.0387:c1([C])[c][c]c([C])c(c1C(=O)[O])[O];163.1102:[C]([C]=C([C])[C])[c]c([c]c([C])[c])[O];179.0228:[C]([C])c1c([c][c]c(c1[O])C(=O)[O])[O];181.0507:c1([C])[c]c(c([C])c(c1C(=O)[O])[O])[O];181.1233:[C]([C]=C([C])[C])c(c([c][c][C])[O])[c][O];191.1063:[C]([C]=C([C])[C])c1c([c]c([C])[c]c1[O])[O];192.1093:[C]([C]=C([C])[C])c1c([c]c([C])[c]c1[O])[O];209.1176:[C]([C]=C([C])[C])[c]c(c(c([C])[c])C(=O)[O])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([c][C])[C][O])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c([C])c(c1[O])C(=O)[O] 236.104858992 CNP0071612 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FZLIGQLGBRLYQX 565.2876842896644 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0071612 0.9315348103142258
0.9080856838193744 InChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3 972.0;896.0;1520.0;1244.0;696.0;908.0;1056.0;1056.0;808.0;1156.0;1320.0;1156.0;1068.0;1156.0;448.0;796.0;796.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C]=[C];83.0491:[C]([C])=[C][C][C]=O;91.0542:[C]([C])[C]=[C][C]=[C][C];96.9945:[C]1=[C]C(=O)OC1=O;105.069:[C]([C][C][C]=[C])[C]=[C][C];107.0479:[C]([C])=[C]C(=[C][C])[C]=O;109.0281:[C](=[C])C(=[C][C])C(=O)[O];109.1007:[C]([C][C][C]=[C])[C]=[C][C];111.0445:[C](=[C])C(=[C][C])C(=O)[O];119.0865:[C]([C][C][C]=[C][C])[C]=[C][C];125.06:[C]([C])=[C]C(=[C][C])C(=O)[O];135.0433:[C]([C])=[C]C(=C([C])[C]=O)[C]=O;145.1023:[C]([C][C][C]=[C][C]=[C][C])[C]=[C][C];153.0541:[C]([C])=[C]C1=C([C])C(=O)OC1=O;163.0387:[C][C][C][C]=[C]C1=[C]C(=O)OC1=O;163.1102:[C]([C][C][C]=[C][C]=[C][C])[C]=[C][C][O];191.1063:[C]([C][C][C]=[C]C(=[C][C])[C]=O)[C]=[C][C][O];192.1093:[C]([C][C][C]=[C]C(=[C][C])[C]=O)[C]=[C][C][O];209.1176:[C]([C][C][C]=[C]C(=[C][C])C(=O)[O])[C]=[C][C][O];210.1229:[C]([C][C][C]=[C]C(=[C][C])C(=O)[O])[C]=[C][C][O];219.1025:[C]([C][C][C]=[C]C1=C([C])C(=O)OC1=O)[C]=[C][C] 236.104858992 CNP0275272 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H4O+2H]+H+;91.0542:[C7H9-2H]+;96.9945:[C4O3]+H+;105.069:[C8H11-2H]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;109.1007:[C8H11+H]+H+;111.0445:[C6H5O2+H]+H+;119.0865:[C9H11]+;125.06:[C7H7O2+H]+H+;135.0433:[C8H7O2]+;145.1023:[C11H14-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H16O-H]+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA YYVDIYHSDASGBV 562.9680607655519 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0275272 0.93519226006311
0.8953118446406898 InChI=1S/C13H16O4/c1-8(14)6-7-10-9-4-3-5-11(16-2)12(9)13(15)17-10/h3-5,8,10,14H,6-7H2,1-2H3 1256.0;808.0;1168.0;2396.0;808.0;696.0;1572.0;1156.0;1772.0;708.0;708.0;1324.0;348.0;1268.0;1672.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C][C][C][C];83.0491:[C]([C][C][C])[C][O];96.9945:[c]([c]O[C])C(=O)[O];101.0607:[C]([C][C]([C])[O])[C][O];107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[C]([C])[C]1[c][c]C(=O)O1;111.0445:[C]([C][C][C])[C]O[C]=O;125.06:[C]([C])[C]1c([c])[c]C(=O)O1;135.0433:[c]1[c][c]c(c([c]1)[C]=O)O[C];145.0175:[c]1[c][c][c]c2c1[C]([C])OC2=O;153.0541:[C]([C][C]([C])[O])[C]1[c][c]C(=O)O1;163.0387:[c]1[c][c]c(c2c1[C]OC2=O)O[C];163.1102:[c]1[c][c][c][c]c1[C][C][C][C]([C])[O];181.0507:[C]([C][C][O])[C]1[c]c([c]O[C])C(=O)O1;181.1233:[c]([c][c][c]O[C])[c][C][C][C][C]([C])[O];191.1063:[c]1[c][c]c([c]c1[C][C][C][C]([C])[O])O[C];192.1093:[c]1[c][c]c([c]c1[C][C][C][C]([C])[O])O[C];209.1176:[c]1[c][c]c([c]c1[C]([C][C][C]([C])[O])[O])O[C];210.1229:[c]1[c][c]c([c]c1[C]([C][C][C]([C])[O])[O])O[C];219.1025:[c]1[c][c]c(c2c1[C]([C][C][C][C])OC2=O)O[C] 236.104858992 CNP0248091 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IMCPAQHSMNCJDT 555.0489143688055 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0248091 0.9274369501616051
0.8938012223942366 InChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3 1404.0;696.0;796.0;1256.0;1628.0;1551.0;1056.0;1668.0;1651.0;1668.0;1156.0;1516.0;696.0;1516.0;1451.0;796.0;696.0;1616.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;96.9945:[C]1[C]C(=O)O[C]1[O];101.0607:[C]([C][C]=O)[C]([C])[O];105.069:[C]1[C]C([C])([C])[C][C]=[C]1;107.0479:C1([C][C]([C])[C][C]=[C]1)=O;109.0281:[C]([C][C]=O)[C]C([C])=O;109.1007:[C]1[C]C([C])([C])[C][C]=[C]1;111.0445:C([C])(=O)O[C]([C])[C][C];125.06:C1([C][C]([C])[C]C(=[C]1)[O])=O;135.0433:[C]1([C]C(=O)O[C]1[C])[C]=[C][C];153.0541:[C]12[C]C(=O)OC1([C])OC([C])=[C]2;163.0387:[C]1([C]C(=O)O[C]1[C])C([C]=O)=[C][C];163.1102:[C]1[C]C([C])([C])[C]C2=C1[C][C]([C])O2;179.0228:[C]12[C]C(=O)OC1([C])OC([C])=C2[C]=O;181.0507:[C]12[C]C(=O)OC1([C])OC([C])=C2[C]=O;181.1233:[C]1([C]C(=O)O[C]1[C])[C]=[C][C][C]([C])[C];191.1063:[C]1([C])C=2C([C]C([C])([C])[C]C2O[C]1[C])=O;192.1093:[C]1([C])C=2C([C]C([C])([C])[C]C2O[C]1[C])=O;209.1176:[C]12[C]C(=O)OC1([C])OC([C]C([C])([C])[C])=[C]2;210.1229:[C]12[C]C(=O)OC1([C])OC([C]C([C])([C])[C])=[C]2;219.1025:[C]1([C]C(=O)O[C]1[C])C=2C([C]C([C])([C])[C][C]2)=O 236.104858992 CNP0367777 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H10-H]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA OHLRVNRTMOJUKQ 554.1124035397193 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0367777 0.9229429105211293
0.88257609691085 InChI=1S/C13H16O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-5,11,14,16H,6-7H2,1-2H3 1044.0;708.0;1420.0;1256.0;1416.0;1144.0;1144.0;1392.0;1416.0;1144.0;1144.0;1244.0;808.0;1244.0;796.0;696.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C](=[C])O[C];83.0491:[C]([C])=[C]C(=[C])[O];91.0542:[C]([C])=[C][C]=[C][C][C];101.0607:[C]([C])C([C])([C]=O)[O];105.069:[C]([C])=[C][C]=[C][C]=[C][C];107.0479:[C](=[C])C1=[C][C]=[C][C]O1;109.0281:[C]=1[C]=[C]O[C]C1[C]=O;111.0445:[C]([C])=[C]C([C]([C])[O])=O;119.0865:[C]([C])=[C][C]=[C]C([C])=[C][C];125.06:C=1([C]=[C]O[C][C]1)[C][C][O];135.0433:[C](=[C])C1=[C][C]=C([C]O1)[C]=O;145.0175:[C](=[C])C1=[C]C([C])=C([C]O1)[C]=O;153.0541:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O];163.0387:C=1([C]=[C]O[C]C1C([C]([C])[O])=O)[C];179.0228:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;181.0507:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;191.1063:[C]([C])=[C]C1=[C]C([C][C][C]([C])[O])=[C][C]O1;192.1093:[C]([C])=[C]C1=[C]C([C][C][C]([C])[O])=[C][C]O1;209.1176:[C]([C])=[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;210.1229:[C]([C])=[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;219.1025:[C]([C])=[C]C1=[C]C=2[C][C]C([C])(C(C2[C]O1)=O)[O] 236.104858992 CNP0294237 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H8]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WSYJFMHOBOFVCJ 547.1533827800779 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0294237 0.967119694416679
0.8798413516527633 InChI=1S/C13H16O4/c1-13(2)7-6-8-10(17-13)5-4-9(12(14)15)11(8)16-3/h4-5H,6-7H2,1-3H3,(H,14,15) 1256.0;708.0;1572.0;1684.0;2144.0;1256.0;1584.0;2044.0;1784.0;2044.0;1932.0;1056.0;1168.0;1572.0;808.0;1944.0;808.0;708.0;1324.0;348.0;448.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C][C][c][c]O[C];96.9945:c([c])([c][O])C(=O)[O];105.069:[C]([C][c][c][c])[C]([C])[C];107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[c][c]c([c]O[C])[C]=O;109.1007:[C]([C][c][c][c])[C]([C])[C];111.0445:[c][c]c([c]O[C])[C]=O;119.0865:[c]([c])[c][c][C][C][C]([C])[C];125.06:[C][C]c(c([c])[O])[c]O[C];135.0433:[c]1[c][c]c(c([C])c1[O])O[C];145.0175:[c]1[c]c(c(c([C])[c]1)O[C])[C]=O;153.0541:[c][c]c(c([c][C])O[C])C(=O)[O];163.0387:[c]1[c]c(c(c([C])[c]1)O[C])C(=O)[O];163.1102:[c]([c])[c]c([C][C][C]([C])[C])[c]O[C];179.0228:[c]1[c]c(c(c([C])c1[O])O[C])C(=O)[O];181.0507:[c]1[c]c(c(c([C])c1[O])O[C])C(=O)[O];181.1233:[c]([c])c1c([C][C]C([C])([C])O1)[c]O[C];191.1063:[c]1[c][c]c(c2[C][C]C([C])([C])Oc12)O[C];192.1093:[c]1[c][c]c(c2[C][C]C([C])([C])Oc12)O[C];209.1176:[c][c]c(c([c][C][C][C]([C])[C])O[C])C(=O)[O];210.1229:[c][c]c(c([c][C][C][C]([C])[C])O[C])C(=O)[O];219.1025:[c]1[c]c(c(c2[C][C]C([C])([C])Oc12)O[C])[C]=O 236.104858992 CNP0341820 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;96.9945:[C4H2O3-H]+;105.069:[C8H11-2H]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H4O2]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H12-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA LJMFGBZVIQCIAV 545.4579764301425 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0341820 0.9484380946364666
0.878775847247709 InChI=1S/C13H16O4/c1-7(2)4-9-6-11(15)17-13-10(14)5-8(3)16-12(9)13/h5,7,9H,4,6H2,1-3H3 808.0;348.0;1408.0;708.0;1156.0;1056.0;1056.0;1056.0;1068.0;1451.0;348.0;448.0;1308.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:c([C])([c])o;57.0702:[C]([C])([C])[C];96.9945:C([C])(=O)O[c]c=O;109.0281:c1([C])[c]c([c][c]o1)=O;111.0445:[C]1([C])[C]C(=O)O[c][c]1;135.0433:c1([C])[c]c([c]c([C][C])o1)=O;138.9909:[C]1[C]C(=O)Oc(c=O)c1o;153.0541:[C]([C])[C][C]1[C]C(=O)O[c]c1o;163.0387:[c]([C])[c]c(c1[c][C][C]C(=O)O1)=O;163.1102:[C]([C])([C])[C][C]c1[c][c][c]c([C])o1;179.0228:c1([C])[c]c(c2c([C][C]C(=O)O2)o1)=O;181.0507:c1([C])[c]c(c2c([C][C]C(=O)O2)o1)=O;181.1233:[C]([C])([C])[C][C]([C])[c]oc([C])[c]c=O;191.1063:[C]([C])([C])[C][C]([C])c1[c]c([c]c([C])o1)=O;192.1093:[C]([C])([C])[C][C]([C])c1[c]c([c]c([C])o1)=O;209.1176:[C]([C])([C])[C][C]1[C]C(=O)O[c]c1oc([C])[c];210.1229:[C]([C])([C])[C][C]1[C]C(=O)O[c]c1oc([C])[c];219.1025:[C]([C])([C])[C][C]1[C]C(=O)Oc(c([c][c][C])=O)[c]1 236.104858992 CNP0281307 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H9]+;96.9945:[C4H2O3-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H5O2+H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H3O4]+;153.0541:[C8H9O3]+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MXRDWGIUZQHQDS 544.79741657402 55.0178_72.7;57.0702_67.5;96.9945_55.8;109.0281_71.4;111.0445_519.0;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0281307 0.912016800945341
0.8723011838230599 InChI=1S/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16) 796.0;1191.0;1224.0;1684.0;2167.0;1572.0;1324.0;2067.0;1224.0;1324.0;808.0;896.0;896.0;808.0;1967.0;696.0;896.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C]C([c])=O;96.9945:[c]([c][c][O])C(=O)[O];105.069:[C]([C])[C][C][c]c([C])[c];107.0479:[c]([C])[c][c][c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];109.1007:[C]([C])[C][C][c]c([C])[c];111.0445:[c]([C])[c]c([c])C(=O)[O];125.06:[C]([C])[C]C([c][c]O[C])=O;135.0433:c1([C])[c]c([c][c][c]1)C(=O)[O];145.0175:c1([C])[c][c][c]c(c1[C]=O)O[C];153.0541:[c]1[c]c([c]c([c]1)O[C])C(=O)[O];163.0387:c1([C])[c]c([c][c]c1[C]=O)C(=O)[O];163.1102:[C]([C])[C][C]c(c([C])[c])c([c])O[C];179.0228:[c]1[c]c([c]c(c1[C]=O)O[C])C(=O)[O];181.0507:[c]1[c]c([c]c(c1[C]=O)O[C])C(=O)[O];181.1233:[C]([C])[C]C(c(c([C])[c])c([c])O[C])=O;191.1063:[C]([C])[C]C(c1c([C])[c][c][c]c1O[C])=O;192.1093:[C]([C])[C]C(c1c([C])[c][c][c]c1O[C])=O;209.1176:[C]([C])[C][C]c([c][C])c([c][c]C(=O)[O])O[C];210.1229:[C]([C])[C][C]c([c][C])c([c][c]C(=O)[O])O[C];219.1025:[C]([C])[C]C(c1c([C])[c]c([c]c1O[C])[C]=O)=O 236.104858992 CNP0277805 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;96.9945:[C4H2O3-H]+;105.069:[C8H11-2H]+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZKCUSCDHGAMOSP 540.7834465519913 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0277805 0.9393356455527451
0.8698473292989419 InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3 708.0;360.0;1291.0;348.0;1172.0;348.0;448.0;1572.0;348.0;820.0;1572.0;360.0;1967.0;360.0;460.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c]c([C])[c]c([c]1)[O];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[C]([C])[C]OC([C]=[C][c])=O;135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c]c([c]1)[O];153.0541:[C](=[C][c][c][c][O])C(=O)O[C][C];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];163.1102:[C]([C])[C][C]O[C][C]=[C]c([c][c])[c];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C]([C])[C][C]O[C][C]=[C]c([c])[c][c][O];191.1063:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c])=O;192.1093:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c])=O;209.1176:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c][O])=O;210.1229:[C]([C])[C][C]O[C][C]=[C][c][c]c(c([c])[O])[O];219.1025:[C]([C])[C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 236.104858992 CNP0196574 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DBBCBZIFZYILRL 539.2621785180838 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0196574 0.9124177618809619
0.8657273274705141 InChI=1S/C13H16O4/c14-11-8-10(17-13(16)12(11)15)7-6-9-4-2-1-3-5-9/h1-5,10-12,14-15H,6-8H2 1056.0;1156.0;1256.0;348.0;1056.0;348.0;2032.0;2020.0;2132.0;1920.0;708.0;1920.0;2020.0;1168.0;1584.0;708.0;2120.0;2032.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C][C][O];91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C][C]([C][O])[O];105.069:[c]1[c][c][c]c([c]1)[C][C];107.0479:[c]([c])c([c])[C][C][C][O];109.0281:[C]([C][c][c])[C]O[C]=O;109.1007:[c]([c])c([c])[C][C][C][C];111.0445:[C]([C][c][c])[C]O[C]=O;119.0865:[c]1[c][c][c]c([c]1)[C][C][C];125.06:[C]([C][c][c])[C]([C])O[C]=O;135.0433:[c]([c])c([c])[C][C][C]O[C]=O;145.1023:[c]1[c][c][c]c([c]1)[C][C][C][C][C];153.0541:[C]([C][c])[C]1[C][C][C](C(=O)O1)[O];163.1102:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];181.0507:[c]([c])[c][C][C][C]OC([C]([C][O])[O])=O;181.1233:[c]([c])c([c][c])[C][C][C][C][C]([C][O])[O];191.1063:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C][O])[O];192.1093:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C][O])[O];209.1176:[c]1[c][c][c]c([c]1)[C][C][C]([C][C]([C][O])[O])[O];210.1229:[c]1[c][c][c]c([c]1)[C][C][C]([C][C]([C][O])[O])[O];219.1025:[c]1[c][c][c]c([c]1)[C][C][C]2[C][C][C](C(=O)O2)[O] 236.104858992 CNP0165552 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H9O-2H]+;91.0542:[C7H7]+;101.0607:[C5H9O2]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.1023:[C11H11+H]+H+;153.0541:[C8H9O3]+;163.1102:[C11H14O]+H+;181.0507:[C9H11O4-2H]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JOLFMBNXTZRJJJ 536.7079818370557 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.1023_54.5;153.0541_285.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0165552 0.9111938045250134
0.8596627501359672 InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3 808.0;1203.0;1572.0;1324.0;920.0;1572.0;1224.0;1224.0;708.0;908.0;796.0;696.0;896.0;2067.0;1091.0;1091.0;448.0;2167.0;843.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])O[c][c][c];101.0607:[C]([C])([C])C(=O)O[c];107.0479:[c]1[c]c([c][c][c]1)[C]=O;109.0281:c([c])([c][c]O[C])[C]=O;111.0445:[C]([C])O[c][c][c][C]=O;125.06:[C]([C])O[c][c]c([c])[C]=O;135.0433:[c]1[c]c([c]c([c]1)O[C])[C]=O;153.0541:[c]1[c]c([c]c(c1[O])O[C])[C]=O;163.0387:[C]([C])Oc1[c][c][c][c]c1O[C]=O;179.0228:[c]1[c]c([c]c(c1O[C]=O)O[C])[C]=O;181.0507:[c]1[c]c([c]c(c1O[C]=O)O[C])[C]=O;181.1233:[C]([C])Oc([c])c([c][c])O[C][C]([C])[C];191.1063:[C]([C])Oc1[c][c][c][c]c1O[C][C]([C])[C];192.1093:[C]([C])Oc1[c][c][c][c]c1O[C][C]([C])[C];209.1176:[C]([C])Oc1[c][c][c][c]c1OC([C]([C])[C])=O;210.1229:[C]([C])Oc([c][c][C])c([c])OC([C]([C])[C])=O;219.1025:[C]([C])Oc1[c]c([c][c]c1OC([C]([C])[C])=O)[C] 236.104858992 CNP0125632 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H15O2]+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA BTCQMCOBMIXUCG 532.9482448406164 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0125632 0.9149811775291685
0.8519984378201089 InChI=1S/C13H16O4/c1-9(2)7-8-17-13(16)11-6-4-3-5-10(11)12(14)15/h3-6,9H,7-8H2,1-2H3,(H,14,15) 1684.0;348.0;2167.0;1584.0;696.0;908.0;1224.0;1324.0;1572.0;796.0;1584.0;896.0;808.0;1967.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[c][c][c][c][C][O];96.9945:[c]([c]C(=O)[O])[C]=O;101.0607:[C]([C][C][C])O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c][c][c]C(=O)[O])[c];111.0445:[c]([c][c][c]C(=O)[O])[c];125.06:[C]([C][C][C])OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c][c][c]c([c]1)C(=O)O[C][C];163.0387:[c]1[c][c]c(c([c]1)C(=O)O[C])[C]=O;163.1102:[c]([c][c])[c][c][C]O[C][C][C]([C])[C];179.0228:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.1233:[c]([c][c])[c][c]C(=O)O[C][C][C]([C])[C];191.1063:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]([C])[C];192.1093:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]([C])[C];209.1176:[c]([c])c(c([c])[C][O])C(=O)O[C][C][C]([C])[C];210.1229:[c]([c])c(c([c])[C][O])C(=O)O[C][C][C]([C])[C];219.1025:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C]([C])[C])[C]=O 236.104858992 CNP0017352 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H9]+;83.0491:[C5H4O+2H]+H+;96.9945:[C4HO3]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H9O2]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BTUUJXBKBIRHPP 528.1967515416443 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0017352 0.8814928517862128
0.8519984378201089 InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15) 1684.0;348.0;2167.0;1584.0;696.0;908.0;1224.0;1324.0;1572.0;796.0;1584.0;896.0;808.0;1967.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])[C][C];83.0491:[c][c][c][c][C][O];96.9945:[c]([c]C(=O)[O])[C]=O;101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c][c][c]C(=O)[O])[c];111.0445:[c]([c][c][c]C(=O)[O])[c];125.06:[C]([C])[C][C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c][c][c]c([c]1)C(=O)O[C][C];163.0387:[c]1[c][c]c(c([c]1)C(=O)O[C])[C]=O;163.1102:[C]([C])[C][C][C]O[C][c][c][c][c][c];179.0228:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.1233:[C]([C])[C][C][C]OC([c][c][c][c][c])=O;191.1063:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;192.1093:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;209.1176:[C]([C])[C][C][C]OC(c([c][c])c([c])[C][O])=O;210.1229:[C]([C])[C][C][C]OC(c([c][c])c([c])[C][O])=O;219.1025:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 236.104858992 CNP0081931 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H9]+;83.0491:[C5H4O+2H]+H+;96.9945:[C4HO3]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H9O2]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FPGPRAKRYDSZAW 528.1967515416443 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0081931 0.8836215883070556
0.8501279549971599 InChI=1S/C13H16O4/c1-8-6-10(13(15)16)7-12(17-3)11(8)5-4-9(2)14/h4-7,9,14H,1-3H3,(H,15,16) 796.0;1224.0;1684.0;1684.0;1584.0;1572.0;1324.0;1224.0;1324.0;808.0;908.0;896.0;960.0;1684.0;1772.0;1572.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C](=[C][C]([C])[O])[c];91.0542:[C](=[C][C][C])[c][c][C];96.9945:[c]([c][c][O])C(=O)[O];105.069:[C](=[C][C][C])[c]c([C])[c];107.0479:[c]([C])[c][c][c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];111.0445:[c]([C])[c]c([c])C(=O)[O];125.06:[C](=[C][C]([C])[O])[c][c]O[C];135.0433:c1([C])[c]c([c][c][c]1)C(=O)[O];145.0175:c1([C])[c]c([c]c([c]1)O[C])[C]=O;153.0541:[c]1[c]c([c]c([c]1)O[C])C(=O)[O];163.0387:[c]1[c]c([c]c(c1[C])O[C])C(=O)[O];163.1102:[C](=[C][C][C])c(c([C])[c])c([c])O[C];179.0228:[C](=[C][C][O])[c]c([c][c]C(=O)[O])O[C];181.0507:[C](=[C][C][O])[c]c([c][c]C(=O)[O])O[C];181.1233:[C](=[C][C]([C])[O])c(c([C])[c])c([c])O[C];191.1063:[C](=[C][C]([C])[O])c1c([C])[c][c][c]c1O[C];192.1093:[C](=[C][C]([C])[O])c1c([C])[c][c][c]c1O[C];209.1176:[C](=[C][C]([C])[O])c([c][C])c([c][c][C][O])O[C];210.1229:[C](=[C][C]([C])[O])c([c][C])c([c][c][C][O])O[C];219.1025:[C](=[C][C][C])c1c([C])[c]c([c]c1O[C])C(=O)[O] 236.104858992 CNP0272803 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WXRCGZDELRTFHW 527.037145012994 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0272803 0.9063181380170252
0.8457629991609925 InChI=1S/C13H16O4/c1-13(2,15)11-6-9-4-8(7-14)5-10(16-3)12(9)17-11/h4-5,7,11,15H,6H2,1-3H3 1224.0;1268.0;1168.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;708.0;1672.0;708.0;2044.0;808.0;908.0;448.0;1684.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:c([c])([c][c]O[C])[C]=O;111.0445:c([c])([c][c]O[C])[C]=O;125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:c1([c][c][c]c([c]1)O[C])[C]=O;145.0175:c1([c]c2[C][C]Oc2[c][c]1)[C]=O;153.0541:[c]1[C][C]([C]([C])[O])Oc1[c]O[C];163.0387:c1([c]c2[C][C]Oc2c([c]1)[O])[C]=O;181.1233:c([c])([C][C]C([C])([C])[O])[c]c([c])O[C];191.1063:[c]1[c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C];192.1093:[c]1[c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C];209.1176:[c]1[c]c2[C][C](C([C])([C])[O])Oc2c([c]1)O[C];210.1229:c([c][c][C][C]C([C])([C])[O])([c][c]O[C])[C]=O;219.1025:c1([c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C])[C]=O 236.104858992 CNP0243900 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SIJUHIXUUWXJHW 524.3310890028617 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0243900 0.9185682640158461
0.844358832097236 InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3 1572.0;448.0;1936.0;1684.0;1684.0;1584.0;1672.0;696.0;1772.0;896.0;1572.0;896.0;960.0;1684.0;1191.0;708.0;1967.0;972.0;348.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];57.0702:C([C])([C])=[C];83.0491:[C]([C])c([c])[c][O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:[c]([c][c][O])C(=O)[O];105.069:[C]([C]=C([C])[C])c([c])[c];107.0479:[C]([C]=[C][C])c([c])[c][O];109.0281:[c]1[c][c][c]c(c1[O])[O];109.1007:[C]([C]=C([C])[C])[c][c][c];111.0445:[c]1[c][c][c]c(c1[O])[O];119.0865:[C]([C]=C([C])[C])[c][c][c][c];125.06:c1([C])[c][c][c]c(c1[O])[O];135.0433:[C]([C])c1[c][c][c]c(c1[O])[O];138.9909:c([c])([c]c([c][O])[O])C(=O)[O];153.0541:[c]1[c]c([c]c(c1[O])[O])[C]O[C];163.0387:c1([C])[c]c([c][c]c1[O])C(=O)O[C];163.1102:[C]([C]=C([C])[C])[c][c]c([c])[C]O[C];179.0228:[C]([C])c1[c]c([c]c(c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.1233:[C]([C]=C([C])[C])c([c][c][C]O[C])[c][O];191.1063:[C]([C]=C([C])[C])c1[c]c([c]c(c1[O])[O])[C];192.1093:[C]([C]=C([C])[C])c([c]c([c])C(=O)O[C])[c];209.1176:[C]([C]=C([C])[C])c([c]c([c])C(=O)O[C])[c][O];210.1229:[C]([C]=C([C])[C])[c]c(c([c][c][C]O[C])[O])[O];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])C(=O)O[C] 236.104858992 CNP0232674 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;109.1007:[C8H10+2H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H11]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZVMALUVLYJRPEZ 523.4605751042734 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0232674 0.8977270032104261
0.8422158202539608 InChI=1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3 1056.0;1651.0;1224.0;2396.0;1684.0;1324.0;1224.0;1324.0;1056.0;1168.0;1156.0;1056.0;1056.0;1156.0;2020.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[c]c([c])[O];101.0607:[C]([C])c([c][O])[c][O];107.0479:[C]([C])[c][c][c][c]O[C];109.0281:[C]1([C])[C]C([c][c]O1)=O;111.0445:[C]1([C])[C]C([c][c]O1)=O;125.06:[C]([C])[c]c([c][c]O[C])[O];135.0433:c1([C])c([c]c([c][c]1)O[C])[O];145.0175:[C]([C])c1c([c][c]c([C]=O)[c]1)[O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:c1([C])c([c]c(c([C]=O)[c]1)O[C])[O];179.0228:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C])[c]c([c]c([c])O[C])O[C]([C])[C];191.1063:[C]([C])c1[c][c]c([c]c1O[C]([C])[C])O[C];192.1093:[C]([C])c1[c][c]c([c]c1O[C]([C])[C])O[C];209.1176:[C]([C])c1c([c]c([c]c1O[C]([C])[C])O[C])[O];210.1229:[C]([C])c1c([c]c([c]c1O[C]([C])[C])O[C])[O];219.1025:[C]([C])c1[c][c]c(c2C([C][C]([C])Oc12)=O)O[C] 236.104858992 CNP0315367 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BPIMOIWHAHUBPJ 522.1320141071085 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0315367 0.9230543795445308
0.8420856235184296 InChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3 796.0;1324.0;1772.0;1684.0;1324.0;1224.0;1324.0;1044.0;1056.0;1144.0;1044.0;1044.0;1144.0;2020.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C]([C])[C]=O;83.0491:[C]([C])[c][c]O[C];101.0607:c([C])([c]O[C])[c][O];107.0479:[C]([C])c(c([c])O[C])[c];109.0281:[C]1[C][C]([c][c]C1=O)[O];111.0445:[C]1[C][C]([c][c]C1=O)[O];125.06:[C]([C])c(c([c])O[C])[c][O];135.0433:c1([C])c([c][c][c]c1[O])O[C];145.0175:[C]([C])c1[c][c][c]c([C]=O)c1[O];153.0541:c1([c]c([c]c([c]1)[O])O[C])[C][O];163.0387:c1([C])c([c][c]c([C]=O)c1[O])O[C];179.0228:c1([c]c([c]c(c1[C]=O)[O])O[C])[C][O];181.0507:c1([c]c([c]c(c1[C]=O)[O])O[C])[C][O];181.1233:[C]([C])[c]c([c]c([C]([C][C])[O])[c])O[C];191.1063:[C]([C])c1c([c]c([C][C][C])[c]c1[O])O[C];192.1093:[C]([C])c1c([c]c([C][C][C])[c]c1[O])O[C];209.1176:[C]([C])c1c([c]c([C]([C][C])[O])[c]c1[O])O[C];210.1229:[C]([C])c1c([c]c([C]([C][C])[O])[c]c1[O])O[C];219.1025:[C]([C])c1c([c]c2[C][C][C]C(c2c1[O])=O)O[C] 236.104858992 CNP0222022 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NNATXEPYMGAPGR 522.0512985920134 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0222022 0.9204497609572297
0.8350966741742224 InChI=1S/C13H16O4/c1-4-8-5-10(14)13-11(16-3)6-9(15-2)7-12(13)17-8/h6-8H,4-5H2,1-3H3 1056.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;101.0607:[C]([C])[C]([C][C]=O)[O];107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:[C]1([C])[C]C([c][c]O1)=O;111.0445:c([c][c]O[C])([c])O[C];125.06:[C]([C])[C]1[C]C([c][c]O1)=O;135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[c]1[c]c(c(C([C])=O)[c][c]1)O[C];153.0541:c1([c]c([c]c([c]1)[O])O[C])O[C];163.0387:c1([c]c(c([C]=O)[c][c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];181.0507:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];191.1063:[C]([C])[C][C]C(c1c([c][c][c][c]1)O[C])=O;192.1093:[C]([C])[C][C]C(c1c([c][c][c][c]1)O[C])=O;209.1176:[C]([C])[C]([C])Oc1[c]c([c]c([c]1)O[C])O[C];210.1229:[C]([C])[C]([C])Oc1[c]c([c]c([c]1)O[C])O[C];219.1025:[C]([C])[C][C]C(c1c([c]c([c][c]1)O[C])O[C])=O 236.104858992 CNP0288313 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA KLUYRYDSXULPIM 517.7184968209862 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0288313 0.914172985069822
0.8348118899844389 InChI=1S/C13H16O4/c1-13(2)7-9(14)12-10(16-4)5-8(15-3)6-11(12)17-13/h5-6H,7H2,1-4H3 1256.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;101.0607:[C]([C]C([C])([C])[O])=O;107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:C1([C][C]([C])O[c][c]1)=O;111.0445:c([c][c]O[C])([c])O[C];125.06:C1([C]C([C])([C])O[c][c]1)=O;135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[c]1[c]c(c(C([C])=O)[c][c]1)O[C];153.0541:c1([c]c([c]c([c]1)[O])O[C])O[C];163.0387:c1([c]c(c([C]=O)[c][c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];181.0507:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];191.1063:[c]1[c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C];192.1093:[c]1[c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C];209.1176:c1([c]c([c]c([c]1)OC([C])([C])[C])O[C])O[C];210.1229:c1([c]c([c]c([c]1)OC([C])([C])[C])O[C])O[C];219.1025:c1([c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C])O[C] 236.104858992 CNP0147464 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA CTHKYWHUQSYHGU 517.5419447555635 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0147464 0.9234024876616874
0.8348118899844389 InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3 1256.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;101.0607:[C]([C]C([C])([C])[O])=O;107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:C1([C][C]([C])O[c][c]1)=O;111.0445:c([c])(c([c])O[C])O[C];125.06:C1([C]C([C])([C])O[c][c]1)=O;135.0433:[c]1[c]c(c([c][c]1)O[C])O[C];145.0175:c1([c][c]c([c][c]1)O[C])C([C])=O;153.0541:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0387:c1([c]c(c([c][c]1)O[C])O[C])[C]=O;179.0228:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;181.0507:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;191.1063:c1([c][c]c([c][c]1)O[C])C([C][C]([C])[C])=O;192.1093:c1([c][c]c([c][c]1)O[C])C([C][C]([C])[C])=O;209.1176:[c]1[c]c(c([c]c1OC([C])([C])[C])O[C])O[C];210.1229:[c]1[c]c(c([c]c1OC([C])([C])[C])O[C])O[C];219.1025:c1([c]c(c([c][c]1)O[C])O[C])C([C][C]([C])[C])=O 236.104858992 CNP0248611 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA OMWVNQFGCGNZHE 517.5419447555635 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0248611 0.953996013603343
0.8287335664303306 InChI=1S/C13H16O4/c1-15-10-4-3-9(12(8-10)16-2)7-11-5-6-13(14)17-11/h3-4,8,11H,5-7H2,1-2H3 808.0;1156.0;1068.0;2132.0;448.0;808.0;1684.0;1224.0;908.0;808.0;1324.0;1268.0;1268.0;2020.0;2032.0;808.0;708.0;708.0;808.0;820.0 2 55.0178:[C]([C])[C]=O;57.0702:[C][C][C][C];83.0491:[C]([C][C][C])[C]=O;91.0542:[c][c][c][C][C][C][C];101.0607:[C]1[C][C]([C])OC1=O;107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[c]([c])c([c][c]O[C])[O];111.0445:[C]1[C][C]([C][c])OC1=O;125.06:[c]1[c][c]c([c]c1[O])O[C];135.0433:[c]1[c]c([C])c([c]c1[O])O[C];153.0541:[C]1[C][C]([C][c][c]O[C])OC1=O;163.0387:[c]1[c]c([C][C][O])c([c]c1[O])O[C];163.1102:[c]1[c]c([C][C][C][C])c([c][c]1)O[C];181.0507:[c]([C][C]O[C]=O)c([c][c]O[C])O[C];181.1233:[C][C][C][C][c]c([c]c([c])O[C])O[C];191.1063:[c]1[c]c([C][C][C][C])c([c]c1O[C])O[C];192.1093:[c]1[c]c([C][C][C][C])c([c]c1O[C])O[C];209.1176:[c]1[c]c([C][C]([C][C])[O])c([c]c1O[C])O[C];210.1229:[c]1[c]c([C][C]([C][C])[O])c([c]c1O[C])O[C];219.1025:[c]1[c]c([C][C][C][C][C]=O)c([c]c1O[C])O[C] 236.104858992 CNP0358058 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;91.0542:[C7H9-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA DIBOBZWXYMABIA 513.7736857851439 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0358058 0.9165485260304241
0.8207138018889077 InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h6-7,14H,4-5H2,1-3H3 1256.0;708.0;2020.0;1684.0;2284.0;2144.0;1156.0;1156.0;2044.0;1572.0;1572.0;1056.0;2396.0;1168.0;1572.0;808.0;1168.0;808.0;708.0;1684.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])O[c];96.9945:[c]([c][c][O])C(=O)[O];101.0607:[c]([c][O])O[C]([C])[C];105.069:[C]([C]c([c])[c])[C]([C])[C];107.0479:c1([C])[c][c][c]c([c]1)[O];109.0281:[c]1[c][c][c]c(c1[O])[O];109.1007:[C]([C]c([c])[c])[C]([C])[C];111.0445:[c]([C])[c][c]C(=O)O[C];125.06:[C]1[C][c]c([c][O])O[C]1[C];135.0433:[C][C]c1[c][c][c]c(c1[O])[O];138.9909:[c]([c]c([c][O])[O])C(=O)O[C];145.0175:c1([C])[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]([C])[c]c([c][c][O])C(=O)O[C];163.0387:c1([C])[c]c([c]c([c]1)[O])C(=O)O[C];163.1102:[C]([C]c1[c][c][c]c([c]1)[O])[C]([C])[C];179.0228:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.0507:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.1233:[C]([C][c][c]c([c])C(=O)O[C])[C]([C])[C];191.1063:[C]([C]c1[c]c([c]c([c]1)[O])[C]=O)[C]([C])[C];192.1093:[C]([C]c1[c]c([c]c([c]1)[O])[C]=O)[C]([C])[C];209.1176:[C]1[C]c([c]c([c])C(=O)O[C])[c]OC1([C])[C];210.1229:[C]([C][c][c]c([c][c][O])C(=O)O[C])[C]([C])[C];219.1025:[C]1[C]c2[c]c([c][c]c2OC1([C])[C])C(=O)O[C] 236.104858992 CNP0262797 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H11-2H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CCSJJRWJXILAAC 508.8018297454233 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0262797 0.9165143788345115
0.8163948511430053 InChI=1S/C13H16O4/c1-8(2)6-12(15)10-7-9(13(16)17-3)4-5-11(10)14/h4-5,7-8,14H,6H2,1-3H3 1224.0;348.0;1572.0;1684.0;1324.0;1224.0;1324.0;696.0;448.0;808.0;1191.0;348.0;448.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])[C]C([c])=O;107.0479:[C]([C])([C])[C]C([c][c])=O;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[C]([C])([C])[C]C([c][c][O])=O;135.0433:[c]1[c][c][c]c(c1[O])C([C])=O;153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c(c1[O])C([C])=O)[C]=O;163.1102:[c]1[c][c][c]c(c1[O])[C][C][C]([C])[C];179.0228:[c]1[c]c([c]c(c1[O])[C]=O)C(=O)O[C];181.0507:[c]1[c]c([c]c(c1[O])[C]=O)C(=O)O[C];181.1233:[C]([C])([C])[C][C][c][c]c([c])C(=O)O[C];191.1063:[c]1[c]c([c]c(c1[O])[C][C][C]([C])[C])[C]=O;192.1093:[c][c]c([c][c][C][C][C]([C])[C])C(=O)O[C];209.1176:[c][c]c([c][c]C([C][C]([C])[C])=O)C(=O)O[C];210.1229:[C]([C])([C])[C][C]c([c][c]C(=O)O[C])c([c])[O];219.1025:[c]1[c]c([c]c([c]1)C([C][C]([C])[C])=O)C(=O)O[C] 236.104858992 CNP0240037 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SGCOSPKWMNXZNV 506.1242946082806 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0240037 0.91648881621962
0.8155401843530689 InChI=1S/C13H16O4/c1-8(2)5-10(14)9-6-12(16-3)13(17-4)7-11(9)15/h5-7,15H,1-4H3 1324.0;448.0;348.0;2067.0;1324.0;1324.0;1572.0;1324.0;1224.0;708.0;348.0;708.0;972.0;348.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:C([C])([C])=[C][C]=O;91.0542:C([C])([C])=[C][C][c][c];101.0607:c([c])([c]O[C])O[C];107.0479:C([C])([C])=[C]C([c][c])=O;109.0281:[C]([C])=[C]C([c][c][O])=O;111.0445:c([c])(c([c])O[C])O[C];125.06:C([C])([C])=[C]C([c][c][O])=O;135.0433:[c]1[c]c(c([c][c]1)O[C])O[C];153.0541:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0387:c1([c]c(c([c][c]1)O[C])O[C])[C]=O;179.0228:c1([c]c(c([c]c1[O])O[C])[O])C([C])=O;181.0507:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;181.1233:C([C])([C])=[C][C][c][c]c([c]O[C])O[C];191.1063:C([C])([C])=[C][C]c1[c][c]c([c]c1[O])O[C];192.1093:C([C])([C])=[C][C][c][c]c(c([c])O[C])O[C];209.1176:C([C])([C])=[C]C([c][c]c(c([c])O[C])O[C])=O;210.1229:C([C])([C])=[C][C][c]c([c]c([c]O[C])O[C])[O];219.1025:C([C])([C])=[C]C(c1[c]c(c([c][c]1)O[C])O[C])=O 236.104858992 CNP0146028 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H9O3]+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA OSURYTKHOFOPLA 505.59444361084223 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0146028 0.908056556106927
0.8076401463983126 InChI=1S/C13H16O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,12,14H,1,7-8H2,2H3,(H,15,16) 796.0;820.0;708.0;360.0;696.0;1324.0;1224.0;1324.0;360.0;908.0;460.0;1672.0;348.0;448.0;1555.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:C(=[C])([C])[C][C][O];91.0542:[c]1[c]c([c][c][c]1)[C];101.0607:C(=[C])([C])[C]([C][O])[O];107.0479:[c]1[c][c][c][c]c1O[C];109.0281:[c][c]c([c])[C]C(=O)[O];111.0445:[c][c]c([c])[C]C(=O)[O];125.06:C(=[C])([C])[C]([C]O[c][c])[O];135.0433:[c]1[c]c([c][c][c]1)[C]C(=O)[O];145.0175:[c]1[c]c([c][c]c1O[C])[C][C]=O;153.0541:[c]1[c]c([c][c]c1[O])[C]C(=O)[O];181.0507:[c]([c][c][C]C(=O)[O])c([c])O[C][C][O];191.1063:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C];192.1093:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C];209.1176:[c]1[c]c([c][c]c1O[C][C]([C][C])[O])[C][C][O];210.1229:[c]([c][c][C][C][O])c([c])O[C][C](C(=[C])[C])[O];219.1025:[c]1[c]c([c][c]c1O[C][C]C(=[C])[C])[C]C(=O)[O] 236.104858992 CNP0170194 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;91.0542:[C7H6]+H+;101.0607:[C5H9O2]+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;181.0507:[C9H10O4-H]+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NTVKQXXUTNSBBQ 500.6968121134955 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0170194 0.8737332180350441
0.8075410804152883 InChI=1S/C13H16O4/c1-12(2)9(8-6-5-7-16-8)17-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3 1044.0;1156.0;1056.0;1256.0;1144.0;1056.0;1439.0;1639.0;1056.0;1056.0;796.0;1044.0;1144.0;2032.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])[C]=O;96.9945:[C]([C])([C]=O)C(=O)[O];101.0607:[C]([C])([C])C(=O)O[C];107.0479:[c]1[c][c]oc1[C][C][C];109.0281:[c]1[c][c]oc1[C]O[C];111.0445:[c]1[c][c]oc1[C]O[C];125.06:[C]([C])C(C([C])([C])[C]=O)=O;135.0433:[c]1[c][c]oc1[C][C]([C])[C]=O;153.0541:[C]1([C])[C]OC(C([C])([C])C1=O)=O;179.0228:[c]1[c][c]oc1[C]([C]([C])[C]=O)O[C]=O;181.0507:[c]1[c][c]oc1[C]([C]([C])[C]=O)O[C]=O;181.1233:c([c])([C]C([C])([C])C([C]([C])[C])=O)o[c];191.1063:[c]1[c][c]oc1[C]C([C])([C])C([C]([C])[C])=O;192.1093:[c]1[c][c]oc1[C]C([C])([C])C([C]([C])[C])=O;209.1176:[c]1[c][c]oc1[C]([C]([C])[C])OC([C]([C])[C])=O;210.1229:[c]1[c][c]oc1[C]([C]([C])[C])OC([C]([C])[C])=O;219.1025:[c]1[c][c]oc1[C]C([C])([C])C(C([C])([C])[C]=O)=O 236.104858992 CNP0181004 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA IOPPSZMTZCSCMC 500.6353961201099 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0181004 0.8622711117957531
0.8058811634743293 InChI=1S/C13H16O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4-9H,1-3H3,(H,14,15) 808.0;1324.0;1672.0;708.0;1224.0;1324.0;908.0;972.0;820.0;1224.0;720.0;720.0;920.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])([C])O[c][c];101.0607:[C]([C])O[c][c]O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[C](=[C]c([c])[c])C(=O)[O];111.0445:[C](=[C]c([c])[c])C(=O)[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C])[c]c(c1[O])O[C];145.0175:[c]1[c]c([C]=[C]C(=O)[O])[c][c][c]1;153.0541:[C](=[C]c([c])[c][c]O[C])C(=O)[O];163.0387:[c]1[c]c([C]=[C]C(=O)[O])[c]c([c]1)[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];191.1063:[c]1[c]c([C]=[C])[c]c(c1O[C]([C])[C])O[C];192.1093:[c]1[c]c([C]=[C])[c]c(c1O[C]([C])[C])O[C];209.1176:[C](=[C][c][c]c(c([c])O[C]([C])[C])O[C])[C][O];210.1229:[C](=[C][c][c]c(c([c])O[C]([C])[C])O[C])[C][O];219.1025:[c]1[c]c([C]=[C][C]=O)[c]c(c1O[C]([C])[C])O[C] 236.104858992 CNP0165985 C13H16O4 55.0178:[C3HO+H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA HCIFIHNJOLFAAX 499.60632998908886 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0165985 0.9002070995201612
0.805101653403487 InChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(13(15)16-3)4-5-11(12)14/h4-6,8,14H,7H2,1-3H3 1224.0;448.0;1572.0;1684.0;708.0;908.0;896.0;720.0;1784.0;460.0;708.0;972.0;348.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:C([C])([C])=[C];83.0491:[C]([C]=[C][C])O[c];107.0479:[C]([C]=C([C])[C])O[c][c];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];138.9909:[c]([c]c([c][O])[O])C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([c]1)O[C])C(=O)O[C];179.0228:[c]1[c]c([c]c(c1[O])O[C][C])C(=O)[O];181.0507:[c]1[c]c([c]c(c1[O])O[C])C(=O)O[C];181.1233:[C]([C]=C([C])[C])O[c][c]c([c])[C]O[C];191.1063:[c]1[c]c([c]c(c1[O])O[C][C]=C([C])[C])[C];192.1093:[c][c]c([c][c]O[C][C]=C([C])[C])[C]O[C];209.1176:[c][c]c([c][c]O[C][C]=C([C])[C])C(=O)O[C];210.1229:[C]([C]=C([C])[C])Oc([c][c][C]O[C])c([c])[O];219.1025:[c]1[c]c([c]c([c]1)O[C][C]=C([C])[C])C(=O)O[C] 236.104858992 CNP0135148 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WCSWEIGUCUJIQI 499.12307242788216 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0135148 0.8823505611083613
0.8027489753268866 InChI=1S/C13H16O4/c1-8(2)12(15)7-10-6-9(13(16)17-3)4-5-11(10)14/h4-6,12,14-15H,1,7H2,2-3H3 796.0;1572.0;1684.0;1772.0;696.0;1324.0;1224.0;1324.0;796.0;908.0;448.0;708.0;808.0;708.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:[C](=[C])[C]([C][c])[O];91.0542:C(=[C])([C])[C][C][c][c];101.0607:[c]([C][C][O])c([c])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:C(=[C])([C])[C]([C][c][c][O])[O];135.0433:[c]1[c][c][c]c([C][C][O])c1[O];145.0175:[c]1[c]c([c]c([C])[c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([C][C][O])c1[O])[C]=O;179.0228:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.0507:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.1233:C(=[C])([C])[C]([C][c][c]c([c])[C]O[C])[O];191.1063:[c]1[c]c([c]c([C][C](C(=[C])[C])[O])c1[O])[C];192.1093:[c][c]c([c][c][C][C]C(=[C])[C])C(=O)O[C];209.1176:[c][c]c([c][c][C][C](C(=[C])[C])[O])C(=O)O[C];210.1229:C(=[C])([C])[C]([C]c([c][c][C]O[C])c([c])[O])[O];219.1025:[c]1[c]c([c]c([C][C](C(=[C])[C])[O])[c]1)C(=O)O[C] 236.104858992 CNP0268167 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ADJMAKIJBCRROI 497.6645287706156 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0268167 0.9136541964247343
0.7955067903725234 InChI=1S/C13H16O4/c1-3-4-9(14)6-12(16)10-5-8(2)11(15)7-13(10)17/h3-5,7,9,14-15,17H,6H2,1-2H3 796.0;1224.0;896.0;808.0;696.0;896.0;448.0;808.0;808.0;448.0;1772.0;796.0;696.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:c([C])([c])c([c])[O];101.0607:[C](=[C])[C]([C][C]=O)[O];107.0479:c1([C])[c][c]c([c][c]1)[O];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c]c([C]=O)c([c][c]1)[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0387:[C](=[C])[C]([C]C(c([c])c([c])[O])=O)[O];179.0228:[c]1[c]c(C([C][C][O])=O)c([c]c1[O])[O];181.0507:[c]1[c]c(C([C][C][O])=O)c([c]c1[O])[O];181.1233:[C]([C])=[C][C]([C][C][c][c]c([C])[c][O])[O];191.1063:[C]([C])=[C][C][C]C(c([c][c][C])c([c])[O])=O;192.1093:[C]([C])=[C][C][C]C(c([c][c][C])c([c])[O])=O;209.1176:[C]([C])=[C][C]([C]C(c([c][c][C])c([c])[O])=O)[O];210.1229:[C]([C])=[C][C]([C][C][c]c([c]c([c][C])[O])[O])[O];219.1025:[C]([C])=[C][C][C]C(c1[c]c([C])c([c]c1[O])[O])=O 236.104858992 CNP0347981 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H9O3-2H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IRUMQVFKXWGYRE 493.1747334879556 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0347981 0.8942755904265008
0.7947167140441833 InChI=1S/C13H16O4/c1-7(14)5-6-13-11(2,3)9(15)8-10(16-8)12(13,4)17-13/h5-6,8,10H,1-4H3 696.0;1639.0;1056.0;1156.0;1516.0;1044.0;796.0;696.0;696.0;1160.0;1044.0;1144.0;1156.0;1516.0;1416.0;696.0;796.0;820.0 2 55.0178:[C]=[C][C]=O;57.0702:[C]([C])([C])[C];83.0491:C([C])([C]([C])[C])=O;101.0607:C([C][O])([C]([C])[C])=O;107.0479:[C](=[C]C([C])=O)[C][C][C];109.0281:[C](=[C][C]=O)[C]1[C]([C])O1;111.0445:C([C]1[C]O1)([C]([C])[C])=O;125.06:[C](=[C]C([C])=O)[C]1[C]([C])O1;153.0541:C1([C]2[C](C3([C])[C]([C]1[C])O3)O2)=O;163.0387:C1([C]2[C](C3([C])C([C])([C]1[C])O3)O2)=O;179.0228:[C](=[C][C]=O)[C]1C([C])([C]2[C]([C]=O)O2)O1;181.0507:[C](=[C][C]=O)[C]1C([C])([C]2[C]([C]=O)O2)O1;181.1233:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C])O1;191.1063:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C][C])O1;192.1093:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C][C])O1;209.1176:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C]2[C]O2)O1;210.1229:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C]2[C]O2)O1;219.1025:[C](=[C]C([C])=O)C12C([C])([C])C([C][C]C1([C])O2)=O 236.104858992 CNP0246447 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;153.0541:[C8H8O3]+H+;163.0387:[C9H9O3-2H]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA CIHKAJDGNMDFOT 492.6849253714443 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0246447 0.8876759926535227
0.791646994082089 InChI=1S/C13H16O4/c1-11-6-12(11)7(5-17-10(12)15)4-13(16)8(11)2-3-9(13)14/h4,8-9,14,16H,2-3,5-6H2,1H3 1392.0;1056.0;696.0;1504.0;1308.0;1392.0;1060.0;796.0;1044.0;1256.0;1492.0;1404.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]1[C][C][C]([C]1)[O];101.0607:[C]1[C][C][C]([C]1[O])[O];107.0479:[C]([C])C1([C])[C][C]1[C]=O;109.0281:[C]1[C]OC(C21[C][C]2)=O;111.0445:[C]1([C])[C][C]1C(=O)O[C];125.06:[C]1[C]OC(C21[C][C]2[C])=O;135.0433:C1(=[C])[C]OC(C21[C][C]2[C])=O;163.0387:C12=[C][C]([C][C]3[C]C13C(=O)O[C]2)[O];163.1102:[C]1[C][C]2C3([C])[C][C]3[C]=[C]C2([C]1)[O];181.0507:C1(=[C][C]([C]([C])[O])[O])[C]OC([C]1[C])=O;181.1233:[C]1[C][C]([C]([C])[C])C([C]=[C][C])([C]1[O])[O];191.1063:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C];192.1093:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C];209.1176:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C][O];210.1229:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C][O];219.1025:[C]1[C][C]2C3([C])[C]C43C(=[C]C2([C]1)[O])[C]OC4=O 236.104858992 CNP0356320 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H7O2+H]+H+;135.0433:[C8H8O2-H]+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA MFKNNUJZDWQTMD 490.7818513279411 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0356320 0.874142532238496
0.7899538347426753 InChI=1S/C13H16O4/c1-7(2)4-11(15)10-5-9(8(3)14)12(16)6-13(10)17/h5-7,16-17H,4H2,1-3H3 1224.0;348.0;1572.0;1684.0;696.0;896.0;1324.0;808.0;448.0;808.0;348.0;448.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])[C]C([c])=O;107.0479:[C]([C])([C])[C]C([c][c])=O;109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:[C]([C])([C])[C]C([c][c][O])=O;135.0433:C([C])(c1[c][c]c([c][c]1)[O])=O;153.0541:C([C])(c1[c][c]c([c]c1[O])[O])=O;163.0387:C([C])(c1[c]c([C]=O)c([c][c]1)[O])=O;179.0228:C([C])(c1[c]c([C]=O)c([c]c1[O])[O])=O;181.0507:C([C])(c1[c]c([C]=O)c([c]c1[O])[O])=O;181.1233:[C]([C])([C])[C]C([c][c]c([C][C])[c][O])=O;191.1063:[C]([C])([C])[C]C(c([c][c]C([C])=O)[c][c])=O;192.1093:[C]([C])([C])[C]C(c([c][c]C([C])=O)[c][c])=O;209.1176:[C]([C])([C])[C]C(c([c][c]C([C])=O)c([c])[O])=O;210.1229:[C]([C])([C])[C]C([c]c([c]c([c][C][C])[O])[O])=O;219.1025:[C]([C])([C])[C]C(c1[c]c(C([C])=O)[c][c]c1[O])=O 236.104858992 CNP0330320 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GIYLHBKMMNKKQT 489.7321765595121 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0330320 0.8966418422445922
0.7838259529801308 InChI=1S/C13H16O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4-7,9,14H,3,8H2,1-2H3 708.0;1455.0;612.0;808.0;708.0;908.0;448.0;708.0;820.0;1572.0;720.0;720.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])[C]O[C][C];101.0607:[C]([C])[C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c][c]c1[O];153.0541:[C](=[C][c][c][c]O[C])C(=O)O[C];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C]([C])[C]O[C][C]=[C]c([c])[c][c]O[C];191.1063:[C]([C])[C]O[C][C]=[C]c1[c][c]c([c][c]1)[O];192.1093:[C]([C])[C]O[C][C]=[C]c([c][c])[c][c]O[C];209.1176:[C]([C])[C]OC([C]=[C]c([c][c])[c][c]O[C])=O;210.1229:[C]([C])[C]O[C][C]=[C][c][c]c(c([c])[O])O[C];219.1025:[C]([C])[C]OC([C]=[C]c1[c][c][c]c([c]1)O[C])=O 236.104858992 CNP0346569 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA XTSFEXUEVQUSQE 485.9331939591582 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0346569 0.8794413708017852
0.7824119224696597 InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3 708.0;1455.0;612.0;808.0;708.0;908.0;448.0;708.0;820.0;1684.0;720.0;720.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])([C])O[C][C];101.0607:[C]([C])([C])OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c][c]c1[O];153.0541:[C](=[C]c([c])[c][c]O[C])C(=O)[O];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C](=[C]c([c])[c][c]O[C])[C]O[C]([C])[C];191.1063:[c]1[c]c([C]=[C][C]O[C]([C])[C])[c][c]c1[O];192.1093:[c][c]c([C]=[C][C]O[C]([C])[C])[c][c]O[C];209.1176:[c][c]c([C]=[C]C(=O)O[C]([C])[C])[c][c]O[C];210.1229:[C](=[C][c][c]c(c([c])[O])O[C])[C]O[C]([C])[C];219.1025:[c]1[c]c([C]=[C]C(=O)O[C]([C])[C])[c]c([c]1)O[C] 236.104858992 CNP0261079 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KBTWMQRNUHIETA 485.0565652130744 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0261079 0.8806299090748902
0.7783592515673047 InChI=1S/C13H16O4/c1-6(2)13-12(16)9-4-8(7(3)14)10(15)5-11(9)17-13/h4-6,12-13,15-16H,1-3H3 1224.0;708.0;1168.0;808.0;1684.0;1156.0;1224.0;1324.0;708.0;1068.0;896.0;808.0;696.0;708.0;2144.0;1439.0;1539.0;1324.0;1684.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])[C]([C])[O];101.0607:[C]([C])([C])[C]([C][O])[O];107.0479:[C]([C])([C])[C]1[C][c][c]O1;109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:C([C])(c([c])c([c])[O])=O;125.06:[C]([C])([C])[C]1[C]([c][c]O1)[O];135.0433:C([C])(c1[c][c][c][c]c1[O])=O;145.0175:C([C])(c1[c]c([c][c][c]1)[C][O])=O;153.0541:[c]1[c]c2c([c]c1[O])O[C][C]2[O];163.0387:C([C])(c1[c]c([c][c]c1[O])[C][O])=O;179.0228:c1([c]c2c([c]c1[O])O[C][C]2[O])[C]=O;181.0507:C([C])(c1[c]c(c([c]c1[O])[O])[C][O])=O;181.1233:[C]([C])([C])[C][C](c([c][c]C([C])=O)[c])[O];191.1063:[C]([C])([C])[C]Oc1[c]c(c([c][c]1)[C][C])[O];192.1093:[C]([C])([C])[C]Oc1[c]c(c([c][c]1)[C][C])[O];209.1176:[C]([C])([C])[C]1[C](c([c][c]C([C])=O)c([c])O1)[O];210.1229:[C]([C])([C])[C][C]([c][c]c(C([C])=O)c([c])[O])[O];219.1025:[C]([C])([C])[C]1[C](c2[c]c(C([C])=O)[c][c]c2O1)[O] 236.104858992 CNP0175983 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H8O-H]+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PGKKUWCFPBWXKF 482.544110364955 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0175983 0.882410170639194
0.7758258366538207 InChI=1S/C13H16O4/c1-13(2)6-5-8-9(15-3)7-10(16-4)11(14)12(8)17-13/h5-7,14H,1-4H3 1324.0;1072.0;808.0;2044.0;1324.0;1324.0;1684.0;1584.0;1572.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;1684.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];101.0607:[c]([c][c]O[C])O[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[c]([c]c([c])O[C])O[C];111.0445:[c]([c]c([c])O[C])O[C];125.06:[C](=[C])C([C])([C])O[c][c][O];135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[C]=[C]c1[c][c]c(c([c]1)[O])O[C];153.0541:c1([c]c(c([c][c]1)[O])O[C])O[C];163.0387:[C]=[C]c1c([c]c(c([c]1)[O])O[C])[O];179.0228:[C]=[C]c1c([c]c(c(c1[O])[O])O[C])[O];181.0507:c1([C])c([c]c(c(c1[O])[O])O[C])O[C];181.1233:[C](=[C][c]c([c][c]O[C])O[C])[C]([C])[C];191.1063:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])[C]([C])[C];192.1093:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])[C]([C])[C];209.1176:[C]1=[C]c(c([c][c]O[C])O[C])[c]OC1([C])[C];210.1229:[C](=[C][c]c([c]c([c][O])O[C])O[C])[C]([C])[C];219.1025:[C]1=[C]c2c([c]c([c]c2OC1([C])[C])O[C])O[C] 236.104858992 CNP0239842 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GEKMDVRGRBCFGW 480.9735188377767 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0239842 0.88165100183783
0.7749755537646014 InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3 796.0;1191.0;1224.0;1672.0;1572.0;1324.0;1224.0;796.0;908.0;896.0;1772.0;1772.0;808.0;908.0;448.0;360.0 2 55.0178:C([C])([C])=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])(C([C])=O)[c];107.0479:[C]([C])c([c][C])[c][C]=O;109.0281:C([C])([C][c][c][C]=O)=O;111.0445:[c]([C])c(c([C])[c][O])[O];125.06:[C]([C])(C([C])=O)[c][c][C]=O;135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c([C]=O)c(c([C])[c]1)[O];153.0541:c1([C])c([c][c]c([C]=O)c1[O])[O];163.0387:[c]([C])c(c([C]=O)[c][C]C([C])=O)[O];181.1233:[C]([C])(C([C])=O)c([c][C])[c]c([c][C])[O];191.1063:[C]([C])(C([C])=O)c1c([C])[c]c([C])c([c]1)[O];192.1093:[C]([C])(C([C])=O)c1c([C])[c]c([C])c([c]1)[O];209.1176:[C]([C])(C([C])=O)c1c([C])c(c([C])c([c]1)[O])[O];219.1025:[C]([C])(C([C])=O)c1c([C])[c]c([C])c(c1[C]=O)[O] 236.104858992 CNP0338533 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H9O3-2H]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CBUOBMSAFIYYEJ 480.4463856412345 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;219.1025_68.8 16 32 792 792_CNP0338533 0.8596859696749917
0.7743921000782825 InChI=1S/C13H16O4/c1-13(2)6-5-8-7-9(14)11(15-3)12(16-4)10(8)17-13/h5-7,14H,1-4H3 1420.0;1072.0;808.0;2044.0;1944.0;1324.0;1684.0;1584.0;1672.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;2144.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];105.069:[C](=[C]c([c])[c])[C]([C])[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[c]([c])c([c]O[C])O[C];111.0445:[c]([c])c([c]O[C])O[C];125.06:[C]=[C][c][c]c([c]O[C])[O];135.0433:[c]1[c][c]c(c([c]1)O[C])O[C];145.0175:[C]=[C]c1[c]c([c]c([c]1)O[C])[O];153.0541:[c]1[c]c(c(c([c]1)O[C])O[C])[O];163.0387:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];179.0228:[C]=[C]c1[c]c(c(c(c1[O])O[C])[O])[O];181.0507:c1([C])[c]c(c(c(c1[O])O[C])O[C])[O];181.1233:[C](=[C][c][c]c([c]O[C])O[C])[C]([C])[C];191.1063:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])[C]([C])[C];192.1093:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])[C]([C])[C];209.1176:[C]1=[C]c([c])c(c([c]O[C])O[C])OC1([C])[C];210.1229:[C](=[C][c][c]c(c([c]O[C])O[C])[O])[C]([C])[C];219.1025:[C]1=[C]c2[c][c]c(c(c2OC1([C])[C])O[C])O[C] 236.104858992 CNP0198489 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA QQBPQQBBGKYMIL 480.0846733092529 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0198489 0.8846409549634139
0.7709309336281494 InChI=1S/C13H16O4/c1-8-6-10(15)12(16-3)9-4-5-13(2,7-14)17-11(8)9/h4-6,14-15H,7H2,1-3H3 1168.0;808.0;1932.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;1056.0;1772.0;1572.0;2144.0;1168.0;1268.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];83.0491:[C](=[C])[C]([C])[C][O];91.0542:[C]=[C][c][c]c([C])[c];101.0607:[C](=[C])C([C])([C][O])[O];107.0479:c1([C])[c]c([c][c][c]1)[O];109.0281:[C]1=[C][c][c]O[C]1[C][O];111.0445:[c]([C])[c]c([c]O[C])[O];125.06:[C]1=[C][c][c]OC1([C])[C][O];135.0433:c1([C])[c]c(c([c][c]1)O[C])[O];145.0175:[C]=[C]c1c(c([C])[c]c([c]1)[O])[O];153.0541:c1([C])[c]c(c([c]c1[O])O[C])[O];163.0387:[C]=[C]c1c([c][c]c(c1O[C])[O])[O];179.0228:[C]1=[C]c([c]O[C]1[C][O])c([c][O])O[C];181.0507:[C]1=[C]c([c]O[C]1[C][O])c([c][O])O[C];181.1233:[C](=[C]c([c][c][C])[c]O[C])[C]([C])[C][O];191.1063:[C](=[C]c1[c]c([C])[c]c(c1O[C])[O])[C][C];192.1093:[C](=[C]c1[c]c([C])[c]c(c1O[C])[O])[C][C];209.1176:[C]1=[C]c(c(c([C])[c])OC1([C])[C][O])[c]O[C];210.1229:[C](=[C][c]c(c([c][c][C])[O])O[C])[C]([C])[C][O];219.1025:[C]1=[C]c2c(c([C])[c]c(c2O[C])[O])OC1([C])[C] 236.104858992 CNP0171792 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NIPPTNSWJAXUBE 477.93892186846057 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0171792 0.866075510288618
0.7667663087482112 InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3 1224.0;448.0;1936.0;1684.0;1672.0;1584.0;1672.0;1584.0;1572.0;1572.0;1772.0;1672.0;1060.0;708.0;960.0;348.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:C([C])([c])=O;57.0702:C([C])([C])=[C];83.0491:[C]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([C]=O)([c][O])[c][O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:C([C])(c([c][c])[c][O])=O;111.0445:C([C])([c]c([c][C])[O])=O;125.06:[C]([C]=[C][C])c([c][O])[c][O];135.0433:[C]([C]=[C][C])c(c([c])[O])[c][O];138.9909:[c]([c]c(c([C]=O)[c][O])[O])[O];153.0541:[C]([C])c1c([c]c([c]c1[O])[O])[O];163.0387:C([C])(c1c([c][c]c([C])c1[O])[O])=O;179.0228:[C]([C])c1c([c]c(c([C]=O)c1[O])[O])[O];181.0507:C([C])(c1c([c]c(c([C])c1[O])[O])[O])=O;181.1233:[C]([C]=C([C])[C])c([c][O])c([c][C][C])[O];191.1063:[C]([C]=C([C])[C])[c]c(c(C([C])=O)[c][c])[O];192.1093:[C]([C]=C([C])[C])[c]c(c(C([C])=O)[c][c])[O];209.1176:[C]([C]=C([C])[C])[c]c(c(C([C])=O)c([c])[O])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([C][C])[c][O])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c(c(C([C])=O)c1[O])[O] 236.104858992 CNP0136001 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H9O2-2H]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VSODLHSFRVYYBZ 475.357061109888 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0136001 0.8421671082583962
0.7648353768330616 InChI=1S/C13H16O4/c1-8(2)12(15)17-11-6-9(14)4-5-10(11)13(3)7-16-13/h4-6,8,14H,7H2,1-3H3 808.0;1203.0;1224.0;1672.0;1324.0;1584.0;708.0;908.0;1224.0;708.0;908.0;796.0;696.0;896.0;2144.0;1451.0;1551.0;1324.0;2144.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[c]([c])C1([C])[C]O1;96.9945:[c]([c][c]O[C]=O)[O];101.0607:[C]([C])([C])C(=O)O[c];107.0479:c([c])([c][c])C1([C])[C]O1;109.0281:[c]1[c]c([c]c([c]1)[O])[O];111.0445:[c]1[c]c([c]c([c]1)[O])[O];125.06:[c]([c][c][O])[c]C1([C])[C]O1;135.0433:[c]1[c]c([c][c]c1[C]2[C]O2)[O];153.0541:[c]1[c]c([c]c(c1[C]2[C]O2)[O])[O];163.0387:[c]1[c]c([c]c([c]1)OC([C][C])=O)[O];179.0228:[c]1[c]c([c]c(c1[C]2[C]O2)O[C]=O)[O];181.0507:[c]1[c]c([c]c(c1[C]2[C]O2)O[C]=O)[O];181.1233:[C]([C])([C])C(=O)Oc([c])c([c])[C]([C])[C];191.1063:[c]1[c]c([c]c(c1[C][C])O[C][C]([C])[C])[O];192.1093:[c]1[c]c([c]c(c1[C][C])O[C][C]([C])[C])[O];209.1176:[c]([c])c(c([c])OC([C]([C])[C])=O)C1([C])[C]O1;210.1229:[C]([C])([C])C(=O)Oc([c][c][O])c([c])[C]([C])[C];219.1025:[c]1[c][c][c]c(c1C2([C])[C]O2)OC([C]([C])[C])=O 236.104858992 CNP0217286 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GIEDYDBZSRWFQZ 474.1599791438229 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0217286 0.8524938179002409
0.7626447813485216 InChI=1S/C9H12N6O2/c10-9-14-7(11-3-1-2-5(16)17)6-8(15-9)13-4-12-6/h4H,1-3H2,(H,16,17)(H4,10,11,12,13,14,15) 708.0;1265.0;958.0;1058.0;958.0;1115.0;305.0;958.0;1728.0;1466.0;348.0;448.0;1761.0;1728.0;360.0 2 55.0178:[C]([C])[C]=O;83.0491:[N]=cn[c][N][C];107.0479:[c](c1-[c]n[c]n1)[N][C];109.0281:[N]=c([n])n[c]n[c][n];111.0445:[N]=c([n])n[c]n[c][n];125.06:c1([c]-c([n])nc(=[N])n1)[N];135.0433:[c]1c2-c(n[c]n2)nc(=[N])n1;153.0541:[C]([C][C][N][c][c]n[c])C(=O)[O];163.0387:[C]([C][C][N][c][c]-[c]n[c])C(=O)[O];181.1233:[C][C][C][N]c1c(-c([n])nc(=[N])n1)[n];191.1063:[C][C][C][N]c1c2-c(n[c]n2)nc(=[N])n1;192.1093:[C][C][C][N]c1c2-c(n[c]n2)nc(=[N])n1;209.1176:[C]([C][C][N]c1c(-c([n])nc(=[N])n1)[n])[C][O];210.1229:[C]([C][C][N][c][c]-c(n[c])nc=[N])C(=O)[O];219.1025:[C]([C][C][N]c1c2-c(n[c]n2)nc(=[N])n1)[C]=O 236.102173624 CNP0401036 C9H12N6O2 55.0178:[C3H3O]+;83.0491:[C3H5N3]+;107.0479:[C5H4N3]+H+;109.0281:[C3H4N5-H]+;111.0445:[C3H4N5]+H+;125.06:[C4H4N5+2H]+H+;135.0433:[C5H4N5]+H+;153.0541:[C7H9N2O2]+;163.0387:[C8H9N2O2-2H]+;181.1233:[C7H10N6+2H]+H+;191.1063:[C8H10N6]+H+;192.1093:[C8H10N6+H]+H+;209.1176:[C8H11N6O+H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA QBKUWZLQMKVIMG 472.8019186503832 55.0178_72.7;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0401036 0.8108419350858325
0.7619457739546454 InChI=1S/C13H16O4/c1-13(2)11(14)7-9-6-8(12(15)16-3)4-5-10(9)17-13/h4-6,11,14H,7H2,1-3H3 1256.0;1268.0;1168.0;1156.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;1068.0;1932.0;808.0;1168.0;1068.0;1168.0;1180.0;1280.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])C([C])([C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[C][C](C([C])([C])O[c]1)[O];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];145.0175:[c]1[c]c([c]c([C][C][O])[c]1)[C]=O;153.0541:[c]([c]c([C][C][O])[c])C(=O)O[C];163.0387:[c]1[c]c([c]c([C])c1[O])C(=O)O[C];163.1102:[c]1[c][c][c]c([C][C]([C]([C])[C])[O])[c]1;179.0228:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.0507:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];191.1063:[c]1[c]c([c]c([C][C]([C]([C])[C])[O])[c]1)[C]=O;192.1093:[c]1[c]c([c]c([C][C]([C]([C])[C])[O])[c]1)[C]=O;209.1176:[c][c]c([c][c][C][C]([C]([C])[C])[O])C(=O)O[C];210.1229:[c][c]c([c][c][C][C]([C]([C])[C])[O])C(=O)O[C];219.1025:[c]1[c]c([c]c2[C][C]C([C])([C])Oc12)C(=O)O[C] 236.104858992 CNP0164784 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WTVSCXNJRUXNLO 472.3685687539988 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0164784 0.8828049211606599
0.7602114772048164 InChI=1S/C13H16O4/c1-3-4-9(14)12-11(16-2)7-10-8(13(12)15)5-6-17-10/h7,15H,3-6H2,1-2H3 796.0;1191.0;1224.0;2120.0;1584.0;1324.0;1224.0;1224.0;808.0;908.0;908.0;808.0;708.0;908.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C]C([c])=O;101.0607:[c]([c][c]O[C])O[C];107.0479:[C]([C])[C]C([c][c][c])=O;109.0281:[C]1[C]c(c([c])O1)[c][O];111.0445:[C]1[C]c(c([c])O1)[c][O];125.06:[C]1[C][c]c([c][c]O[C])O1;135.0433:[C]1[C]c2c([c][c][c]c2[O])O1;145.0175:[C]1[C]c2c([c]c([c][c]2)O[C])O1;153.0541:[C]1[C]c2c([c]c([c]c2[O])[O])O1;163.0387:[C]1[C]c2c([c][c]c([C]=O)c2[O])O1;179.0228:[C]1[C]c2c([c]c(c([C]=O)c2[O])[O])O1;181.0507:[C]1[C]c2c([c]c(c([C]=O)c2[O])[O])O1;191.1063:[C]([C])[C]C(c1[c][c][c]c([C][C])c1[O])=O;192.1093:[C]([C])[C]C(c1[c][c][c]c([C][C])c1[O])=O;209.1176:[C]([C])[C]C([c]c([c]c1[c][C][C]O1)O[C])=O;210.1229:[C]([C])[C]C(c(c([c])O[C])c([c][C][C])[O])=O;219.1025:[C]([C])[C]C(c1c([c]c2c([C][C]O2)[c]1)O[C])=O 236.104858992 CNP0337976 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H5O3+H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA YIOGTHPSYRFCKO 471.2933908325314 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0337976 0.8857446395710799
0.7583796140423283 InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3 696.0;1224.0;1324.0;1684.0;1324.0;1224.0;1224.0;708.0;696.0;708.0;796.0;696.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])[c]c([c])[O];101.0607:[C]([C])c([c][O])[c][O];107.0479:[C]([C])=[C]C([c][c][c])=O;109.0281:[C]([C])=[C]C([c][c][O])=O;111.0445:[C]([C])=[C]C([c][c][O])=O;125.06:[C]([C])=[C]C([c][c]O[C])=O;135.0433:[C]([C])c1c([c][c][c]c1[O])[O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:[C]([C])c1c([c][c]c([C]=O)c1[O])[O];179.0228:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C])=[C][C]c([c]O[C])c([c][C][C])[O];191.1063:[C]([C])=[C][C]c1[c][c]c(c([C][C])c1[O])[O];192.1093:[C]([C])=[C]C(c(c([c])O[C])[c][c][C][C])=O;209.1176:[C]([C])=[C]C(c(c([c])O[C])c([c][C][C])[O])=O;210.1229:[C]([C])=[C][C]c([c]O[C])c(c([C][C])[c][O])[O];219.1025:[C]([C])=[C]C(c1c([c][c]c([C][C])c1[O])O[C])=O 236.104858992 CNP0255044 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BRDWSHDBOUZLKP 470.1577265768896 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0255044 0.8525496831381345
0.7555121447762012 InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2 796.0;1639.0;1044.0;1291.0;1244.0;348.0;348.0;1392.0;1492.0;1392.0;1392.0;1539.0;1439.0;696.0;796.0;843.0 2 55.0178:[C]([C])[C]=O;57.0702:[C][C][C][C];83.0491:[C][C][C]C([C])=O;107.0479:[C]1[C][C]C([C]([C])[C]1)=O;109.0281:[C]([C])(C([C])=O)C([C])=O;111.0445:[C]1[C][C]C([C]C1=O)=O;125.06:[C]1[C][C]C([C]([C])C1=O)=O;153.0541:[C]([C][C][C]=O)(C([C])=O)C([C])=O;179.0228:[C]([C][C]([C]=O)[C]=O)(C([C])=O)C([C])=O;181.0507:[C]([C][C]([C]=O)[C]=O)(C([C])=O)C([C])=O;181.1233:[C][C][C]C([C][C][C]C([C][C][C])=O)=O;191.1063:[C][C][C][C][C][C][C]1C([C][C][C]C1=O)=O;192.1093:[C][C][C][C][C][C][C]1C([C][C][C]C1=O)=O;209.1176:[C][C][C]C([C][C][C]1C([C][C][C]C1=O)=O)=O;210.1229:[C][C][C]C([C][C][C]1C([C][C][C]C1=O)=O)=O;219.1025:[C]1[C][C]C([C]([C][C]2C([C][C][C]C2=O)=O)[C]1)=O 236.104858992 CNP0054893 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;107.0479:[C7H9O-2H]+;109.0281:[C6H7O2-2H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;153.0541:[C8H8O3]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ILUMEPMGPCKGHH 468.3800379283176 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;153.0541_285.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0054893 0.8008714537947993
0.7555112500776803 InChI=1S/C13H16O4/c1-13(2)6-5-8-9(17-13)7-10(15-3)11(14)12(8)16-4/h5-7,14H,1-4H3 1324.0;1072.0;808.0;2044.0;1944.0;1324.0;1672.0;1572.0;1672.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];105.069:[C](=[C][c][c][c])[C]([C])[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[C]=[C][c]c([c][O])O[C];111.0445:[C]=[C][c]c([c][O])O[C];125.06:[c]([c][c]O[C])O[C]([C])[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];145.0175:[C]=[C]c1[c][c][c]c(c1O[C])[O];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:[C]=[C]c1[c][c]c(c(c1O[C])[O])[O];179.0228:[C]=[C]c1c([c]c(c(c1O[C])[O])[O])[O];181.0507:c1([C])c([c]c(c(c1O[C])[O])O[C])[O];191.1063:[C](=[C]c1[c][c][c]c(c1O[C])[O])[C]([C])[C];192.1093:[C](=[C]c1[c][c][c]c(c1O[C])[O])[C]([C])[C];209.1176:[C]1=[C]c(c([c][c]O[C])OC1([C])[C])[c]O[C];210.1229:[C](=[C][c]c(c(c([c])O[C])[O])O[C])[C]([C])[C];219.1025:[C]1=[C]c2c([c]c([c]c2O[C])O[C])OC1([C])[C] 236.104858992 CNP0256006 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VAKPMQNKGFYCOR 468.3794832596335 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0256006 0.8728311437964553
0.7539898447124832 InChI=1S/C9H12N6O2/c1-14(2)7-6-8(13-9(10)12-7)15(4-11-6)3-5(16)17/h4H,3H2,1-2H3,(H,16,17)(H2,10,12,13) 1018.0;1222.0;1785.0;2168.0;1860.0;710.0;1477.0;1115.0;1277.0;917.0;1774.0;348.0;448.0;1861.0;1731.0;360.0 2 55.0178:[N]=c([n])[n];83.0491:[N]=cn[c][N][C];109.0281:[C]([C]n1[c]n[c][c]1)=O;111.0445:[C]([C]n1[c]n[c][c]1)[O];125.06:[C]([C]n1[c]n[c]c1[n])[O];135.0433:[c]1c2c(nc(=[N])n1)n[c]n2;145.0175:[C]([C]n1[c]n[c]c1nc=[N])=O;153.0541:C([C]n1[c]nc([c])c1[n])(=O)[O];163.0387:[C]([C]n1[c]n[c]c1nc(=[N])[n])=O;181.0507:C([C]n1[c]n[c]c1nc(=[N])[n])(=O)[O];181.1233:c1(c(c(nc(=[N])n1)n[C])[n])N([C])[C];191.1063:c1(c2c(nc(=[N])n1)n([C])[c]n2)N([C])[C];192.1093:c1(c2c(nc(=[N])n1)n([C])[c]n2)N([C])[C];209.1176:[C]([C]n1[c]nc(c(nc=[N])N([C])[C])[c]1)[O];210.1229:C([C]n1[c]nc(c(n[c])N([C])[C])[c]1)(=O)[O];219.1025:[C]([C]n1[c]nc2c(nc(=[N])nc21)N([C])[C])=O 236.102173624 CNP0272998 C9H12N6O2 55.0178:[CH2N3-H]+;83.0491:[C3H5N3]+;109.0281:[C5H2N2O+2H]+H+;111.0445:[C5H4N2O+2H]+H+;125.06:[C5H4N3O+2H]+H+;135.0433:[C5H3N5+H]+H+;145.0175:[C6H3N4O-2H]+;153.0541:[C6H4N3O2+2H]+H+;163.0387:[C6H4N5O]+H+;181.0507:[C6H6N5O2]+H+;181.1233:[C7H10N6+2H]+H+;191.1063:[C8H10N6]+H+;192.1093:[C8H10N6+H]+H+;209.1176:[C9H12N5O+2H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA QJEMCRNKGYGTMQ 467.4362874320318 55.0178_72.7;83.0491_142.7;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0272998 0.8083202436050658
0.7470504247880712 InChI=1S/C13H16O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h2,4,7-8,14,16-17H,3,5-6H2,1H3 796.0;896.0;696.0;808.0;696.0;896.0;448.0;808.0;908.0;448.0;796.0;2167.0;1191.0;1291.0;1324.0;2167.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C]=[C])[C];83.0491:[C]([C]=[C])[C][C]=O;107.0479:c1([C])[c][c]c([c][c]1)[O];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c]c([C]=O)c([c][c]1)[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0387:[C]([C])C(c1[c][c]c([c]c1[O])[O])=O;181.1233:[C]([C]=[C][C][O])[C][C][c][c]c([C])[c][O];191.1063:[C]([C]=[C])[C][C]c1[c]c([C])c([c]c1[O])[O];192.1093:[C]([C]=[C])[C][C]c1[c]c([C])c([c]c1[O])[O];209.1176:[C]([C]=[C][C][O])[C]C(c([c][c][C])c([c])[O])=O;210.1229:[C]([C]=[C][C][O])[C][C][c]c([c]c([c][C])[O])[O];219.1025:[C]([C]=[C][C])[C]C(c1[c]c([C])c([c]c1[O])[O])=O 236.104858992 CNP0181084 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H6O]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WIVWGHWOKIKGKG 463.13419144341015 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0181084 0.85953923427593
0.7415278908485475 InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-6,11-12,15-16H,1-3H3 1224.0;1168.0;808.0;1651.0;1156.0;1932.0;1932.0;1584.0;708.0;1068.0;1156.0;808.0;1639.0;1056.0;1156.0;1439.0;1539.0;1584.0;1684.0;360.0 2 55.0178:C([C])([c])=O;83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C][O])([C]([C])[C])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:[c]([c])c(c([c])[C][O])[O];111.0445:c([c])([c][c])[C]([C][O])[O];125.06:[c]1[c][C][C](C([C])([C])O1)[O];135.0433:[c]1[c]c([c][c]c1[O])C([C])=O;145.0175:[c]1[c]c([c]c(c1[O])[C])C([C])=O;153.0541:[c]1[c][c][c]c(c1[O])[C]([C][O])[O];163.0387:[c]1[c]c([c]c(c1[O])[C][O])C([C])=O;163.1102:[c]1[c]c([c][c]c1O[C]([C])[C])[C][C];179.0228:[c]1[c]c([c]c(c1[O])[C]([C][O])[O])[C]=O;181.0507:[c]1[c]c([c]c(c1[O])[C]([C][O])[O])[C]=O;191.1063:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C][C];192.1093:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C][C];209.1176:[c][c]c([c][c][C]([C]([C]([C])[C])[O])[O])C([C])=O;210.1229:[c][c]c([c][c][C]([C]([C]([C])[C])[O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2c1OC([C])([C])[C]([C]2)[O])C([C])=O 236.104858992 CNP0274726 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA AMJRVNUEWFTIFW 459.7104944533098 55.0178_72.7;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0274726 0.8656048994137329
0.741312786432905 InChI=1S/C13H16O4/c1-13(2,3)12(15)17-10-7-5-9(6-8-10)11(14)16-4/h5-8H,1-4H3 1584.0;348.0;1303.0;360.0;920.0;1324.0;1224.0;1324.0;360.0;460.0;1091.0;1191.0;348.0;448.0;1303.0;2067.0;2167.0;843.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])[C][O];101.0607:C([C])([C])([C])C(=O)[O];107.0479:[c]1[c]c([c][c][c]1)[C]=O;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]([c])OC(C([C])([C])[C])=O;135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c][c]c1O[C]=O)[C]O[C];163.1102:[c]1[c][c][c][c]c1O[C]C([C])([C])[C];179.0228:[c]1[c]c([c][c]c1O[C]=O)C(=O)O[C];181.0507:[c]1[c]c([c][c]c1O[C]=O)C(=O)O[C];191.1063:[c]1[c]c([c][c]c1OC(C([C])([C])[C])=O)[C];209.1176:[c]([c][c][C]O[C])c([c])OC(C([C])([C])[C])=O;210.1229:[c]([c][c][C]O[C])c([c])OC(C([C])([C])[C])=O;219.1025:[c]1[c]c([c][c]c1OC(C([C])([C])[C])=O)[C]O[C] 236.104858992 CNP0049611 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA IDMLDXZUAAEQPI 459.5771403900379 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0049611 0.837312458407891
0.7347098275651114 InChI=1S/C13H16O4/c1-3-4-9-17-13(15)12(14)10-5-7-11(16-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1324.0;360.0;1224.0;1584.0;348.0;348.0;1572.0;1291.0;1772.0;348.0;1303.0;1324.0;360.0;360.0;460.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])[C][C];83.0491:[c]([c])c([c])O[C];96.9945:[c]([c])C(C(=O)[O])=O;101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c][c][c]c1O[C];109.0281:[c]([c][c][C]=O)[c]O[C];111.0445:[C]([C])[C][C]OC([C])=O;125.06:[c]([c][c][C]=O)c([c])O[C];135.0433:[c]1[c]c([c][c]c1O[C])[C]=O;145.0175:[c]1[c]c([c][c]c1O[C])[C][C]=O;153.0541:[C]([C])[C][C]OC(C([c][c])=O)=O;163.0387:[c]1[c]c([c][c]c1O[C])C([C]=O)=O;179.0228:[c]1[c]c([c][c]c1O[C])C(C(=O)[O])=O;181.0507:[c]1[c]c([c][c]c1O[C])C(C(=O)[O])=O;191.1063:[C]([C])[C][C]OC([C]c1[c][c][c][c][c]1)=O;209.1176:[C]([C])[C][C]OC([C][c][c][c]c([c])O[C])=O;210.1229:[C]([C])[C][C]OC([C][c][c][c]c([c])O[C])=O;219.1025:[C]([C])[C][C]OC([C]c1[c][c]c([c][c]1)O[C])=O 236.104858992 CNP0405027 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;96.9945:[C4HO3]+;101.0607:[C5H9O2]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;111.0445:[C6H9O2-2H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA INBFJBCFDMALSJ 455.4836335598434 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0405027 0.845113693548136
0.7336911837306977 InChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3 1324.0;1672.0;1784.0;1772.0;1584.0;1584.0;1224.0;1224.0;808.0;1572.0;808.0;808.0;708.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];83.0491:[c][c]c([c][C])[O];96.9945:[c]([c]C(=O)O[C])[O];101.0607:c([C])([c][O])[c]O[C];107.0479:[C](=[C])[C]O[c]c([C])[c];109.0281:c([C])([c][c][O])[c][C]=O;111.0445:c([C])([c])[c]C(=O)O[C];125.06:[C](=[C])[C]O[c]c([C])[c][O];135.0433:c1([C])[c]c(c([C])c([c]1)[O])[O];153.0541:c([C])([c])c([c]O[C])C(=O)O[C];163.0387:[c]1[c]c(c([C])[c]c1C(=O)O[C])[O];179.0228:[c]1[c]c(c([C])c(c1C(=O)O[C])[O])[O];181.0507:[c]1[c]c(c([C])c(c1C(=O)O[C])[O])[O];181.1233:[C](=[C])[C]Oc([c][C])c([c][C])[C]O[C];191.1063:[C](=[C])[C]Oc1c([C])c([c]c([C])c1[C])[O];192.1093:[C](=[C])[C]Oc([c][C])c(c([C])[c])[C]O[C];209.1176:[C](=[C])[C]Oc([c][C])c(c([C])[c])C(=O)O[C];210.1229:[C](=[C])[C]Oc(c([C])[c][O])c([c][C])[C]O[C];219.1025:[C](=[C])[C]Oc1c([C])[c][c]c([C])c1C(=O)O[C] 236.104858992 CNP0221597 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H5O+H]+H+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IFKJTBJOBVVIER 454.8521249320907 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0221597 0.8324355850281053
0.7171769161667918 InChI=1S/C13H16O4/c1-7-6-11(9(3)15)13(17)10(12(7)16)5-4-8(2)14/h6,16-17H,4-5H2,1-3H3 796.0;1191.0;1224.0;1772.0;1584.0;1572.0;1324.0;896.0;796.0;908.0;896.0;796.0;1772.0;1572.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C][C][C][C];83.0491:[C]([C]C([C])=O)[c];101.0607:[C]([C])c([c][O])[c][O];107.0479:[c]([C])[c]c(C([C])=O)[c];109.0281:[c][c]c(C([C])=O)[c][O];111.0445:[C]([C]C([C])=O)[c][c][O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:[c]1[c]c(C([C])=O)c([c]c1[O])[O];163.0387:[c]1[c]c(C([C])=O)c(c([C])c1[O])[O];179.0228:[C]([C][C]=O)c([c][O])c([c]C([C])=O)[O];181.0507:[C]([C][C]=O)c([c][O])c([c]C([C])=O)[O];191.1063:[C]([C]C([C])=O)[c][c]c([c][c][C])C([C])=O;192.1093:[C]([C]C([C])=O)[c][c]c([c][c][C])C([C])=O;209.1176:[C]([C]C([C])=O)[c]c(c([c][c][C])C([C])=O)[O];210.1229:[C]([C][C][C])c(c([c][C])[O])c([c]C([C])=O)[O];219.1025:[C]([C]C([C])=O)c1[c]c([C])[c]c(C([C])=O)c1[O] 236.104858992 CNP0434975 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VKHFYPARYKTCPO 444.614098553002 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0434975 0.848195054080538
0.7171280798358276 InChI=1S/C13H16O4/c1-9(2)8-17-12-5-4-10(13(15)16-3)6-11(12)7-14/h4-6,8,14H,7H2,1-3H3 808.0;460.0;1224.0;708.0;1324.0;1224.0;908.0;708.0;908.0;820.0;972.0;360.0;1191.0;1291.0;2067.0;2167.0;360.0 2 55.0178:[C]([C])=[C][O];57.0702:C([C])([C])=[C];83.0491:C([C])([C])=[C]O[c];107.0479:[c]1[c][c][c]c([C][O])[c]1;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[c][c][c]c([C][O])c1[O];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([C])c1[O])C(=O)O[C];179.0228:[c]1[c]c([c]c([C][O])c1O[C])C(=O)[O];181.0507:[c]1[c]c([c]c([C][O])c1[O])C(=O)O[C];191.1063:[c]1[c]c([c][c]c1O[C]=C([C])[C])[C]O[C];192.1093:[c]1[c]c([c][c]c1O[C]=C([C])[C])[C]O[C];209.1176:C([C])([C])=[C]Oc([c])c([c][c][C]O[C])[C][O];210.1229:C([C])([C])=[C]Oc([c])c([c][c][C]O[C])[C][O];219.1025:[c]1[c]c([c]c([C])c1O[C]=C([C])[C])C(=O)O[C] 236.104858992 CNP0073391 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA OQLLGLMRINQAND 444.5838224512775 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0073391 0.8138314330164482
0.7119650255832687 InChI=1S/C13H16O4/c1-7-6-16-13(2)10(7)5-9-11(15)3-8(14)4-12(9)17-13/h3-4,7,10,14-15H,5-6H2,1-2H3 1224.0;1756.0;1056.0;1156.0;1268.0;708.0;1256.0;1920.0;1404.0;1504.0;1056.0;1056.0;1156.0;2144.0;1428.0;1528.0;1324.0;2032.0;360.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])[C][C];83.0491:[C]1[C]O[C]([C])[C]1;101.0607:[C]1[C]OC([C])([C]1)[O];107.0479:[c]1[c]c(c([C])[c][c]1)[O];109.0281:c1([c]c([c][c][c]1)[O])[O];111.0445:[C]1[C]OC([C])([C]1[C])[O];125.06:[c]1[C][C]C([C])(O[C])O[c]1;135.0433:c1([c]c(c([C][C])[c][c]1)[O])[O];153.0541:c1([c]c(c([C][C])c([c]1)[O])[O])[O];163.0387:c1([c]c(c2[C][C][C]Oc2[c]1)[O])[O];179.0228:c1([c]c(c2[C][C][C]([O])Oc2[c]1)[O])[O];181.0507:c1([c]c(c2[C][C][C]([O])Oc2[c]1)[O])[O];181.1233:[C]([C])([C])[C]1[C][c]c([c][c][O])O[C]1[C];191.1063:[C]([C])[C]([C]c1c([c]c([c][c]1)[O])[O])[C][C];192.1093:[C]([C])[C]([C]c1c([c]c([c][c]1)[O])[O])[C][C];209.1176:[C]1([C])[C]OC2([C])[C]1[C]c(c([c])[O])c([c])O2;210.1229:[C]([C])[C]([C][c]c([c]c([c])[O])[O])[C]([C])O[C];219.1025:[C]1([C])[C]OC2([C])[C]1[C]c3c([c][c][c]c3O2)[O] 236.104858992 CNP0227369 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H9O2-2H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JRVROSQSWLPQMV 441.3829850281334 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0227369 0.8194622674796078
0.7091532762457814 InChI=1S/C13H16O4/c1-13(2,15)11-7-9-6-8(12(14)16-3)4-5-10(9)17-11/h4-6,11,15H,7H2,1-3H3 1256.0;1268.0;1168.0;1156.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;708.0;1672.0;708.0;1168.0;1180.0;1280.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];145.0175:[c]1[c]c([c]c2[C][C]Oc12)[C]=O;153.0541:[c]([c]c1[C][C]O[c]1)C(=O)O[C];163.0387:[c]1[c]c([c]c2[C][C]Oc12)C(=O)[O];163.1102:[c]1[c][c][c]c([C][C]C([C])([C])[O])[c]1;191.1063:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)[C]=O;192.1093:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)[C]=O;209.1176:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];210.1229:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];219.1025:[c]1[c]c([c]c2[C][C]([C]([C])[C])Oc12)C(=O)O[C] 236.104858992 CNP0273959 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;163.1102:[C11H13O+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CJZUDRXGDOHXKY 439.6398399702505 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0273959 0.8445924750203297
0.7032551016532012 InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) 1018.0;1158.0;1991.0;1318.0;915.0;1115.0;1418.0;865.0;1070.0;1583.0;710.0;1275.0;1681.0;1681.0;1061.0;1731.0;360.0 2 55.0178:[N]=c([n])[n];83.0491:c1([c]n[c]n1)[n];101.0607:[C]([C][N]c([n])[n])[O];107.0479:[C][C][N]c1n[c][c]n1;109.0281:[c]1c(c([n])[O])n[c]n1;111.0445:[c]1c(c([n])[O])n[c]n1;125.06:[C]([C][N]c1n[c][c]n1)[O];135.0433:c12c([c]nc(=[N])n1)n[c]n2;145.0175:c12c([c]nc(=[N])n1)nc(n2)[N];153.0541:[C]([C][N]c1nc([c]n1)[c][O])[O];163.0387:c12c(c(nc(=[N])n1)[O])nc(n2)[N];181.0507:[C]([C][N]c1nc(c([n])n1)c([n])[O])[O];191.1063:[C][C]N([C][C])c1n[c]c(nc(=[N])[n])n1;192.1093:[C][C]N([C][C])c1n[c]c(nc(=[N])[n])n1;209.1176:[C]1[C]N([C][C]O1)c2n[c]c(nc(=[N])[n])n2;210.1229:[C]1[C]N([C][C]O1)c2nc(c(n[c])n2)[c][O];219.1025:[C]1[C]N([C][C]O1)c2nc3c(nc(=[N])n[c]3)n2 236.102173624 CNP0405878 C9H12N6O2 55.0178:[CH2N3-H]+;83.0491:[C3H2N3+2H]+H+;101.0607:[C3H5N3O+H]+H+;107.0479:[C5H5N3]+;109.0281:[C4H2N3O]+H+;111.0445:[C4H2N3O+2H]+H+;125.06:[C5H5N3O+H]+H+;135.0433:[C5H2N5+2H]+H+;145.0175:[C5H2N6-H]+;153.0541:[C6H6N3O2]+H+;163.0387:[C5H4N6O-H]+;181.0507:[C6H7N5O2]+;191.1063:[C8H11N6]+;192.1093:[C8H11N6]+H+;209.1176:[C8H11N6O+H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA NYDOHXMVJHDKNC 435.9832644161951 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0405878 0.7779288145244276
0.6914089745378966 InChI=1S/C13H16O4/c1-9(2)11(13(15)16-3)17-12(14)10-7-5-4-6-8-10/h4-9,11H,1-3H3 1684.0;708.0;820.0;1203.0;696.0;460.0;1584.0;1672.0;1572.0;696.0;1772.0;1584.0;808.0;1191.0;708.0;908.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])[C][C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])([C])[C]O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c])c([c][c])C(=O)[O];111.0445:[C]([C])([C])[C]OC([c])=O;125.06:[C]([C])([C])[C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])C(=O)O[C]C(=O)O[C];153.0541:[C]([C])([C])[C]([C]=O)OC([c][c])=O;163.0387:[c]1[c][c][c]c([c]1)C(=O)O[C][C]=O;163.1102:[c]1[c][c][c]c([c]1)[C]O[C][C]([C])[C];179.0228:[c]1[c][c][c]c([c]1)C(=O)O[C]C(=O)[O];181.0507:[c]1[c][c][c]c([c]1)C(=O)O[C]C(=O)[O];191.1063:[c]1[c][c][c]c([c]1)[C]O[C]([C]([C])[C])[C]=O;209.1176:[c]([c])c([c][c])[C]O[C]([C]([C])[C])C(=O)O[C];210.1229:[c]([c])c([c][c])[C]O[C]([C]([C])[C])C(=O)O[C];219.1025:[c]1[c][c][c]c([c]1)[C]O[C]([C]([C])[C])C(=O)O[C] 236.104858992 CNP0318767 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H8O2-H]+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;138.9909:[C6H5O4-2H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA AJCKKMJVWKRHNA 428.6392534615948 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0318767 0.793003618765848
0.6895082848891595 InChI=1S/C13H16O4/c1-8(9(2)14)5-10-6-11(16-3)13(15)12(7-10)17-4/h5-7,15H,1-4H3 960.0;1555.0;348.0;2067.0;1967.0;1324.0;1584.0;1572.0;1572.0;708.0;348.0;1772.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:C([C])([C])=O;57.0702:[C]([C])[C][C];83.0491:C([C])(=[C])C([C])=O;91.0542:C([C])(=[C][c][c])[C][C];105.069:C([C])(=[C]c([c])[c])[C][C];107.0479:C([C])(=[C][c][c])C([C])=O;109.0281:[c]([c])c(c([c])O[C])[O];111.0445:[c]([c])[c]c([c][O])O[C];125.06:[c]([c][c]O[C])[c][c]O[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:[C](=[C][c][c]c([c][O])O[C])C([C])=O;191.1063:C([C])(=[C]c1[c][c]c(c([c]1)O[C])[O])[C][C];192.1093:C([C])(=[C]c([c][c]O[C])[c][c]O[C])[C][C];209.1176:C([C])(=[C]c([c][c]O[C])[c][c]O[C])C([C])=O;210.1229:C([C])(=[C][c][c]c(c([c]O[C])[O])O[C])[C][C];219.1025:C([C])(=[C]c1[c]c([c]c([c]1)O[C])O[C])C([C])=O 236.104858992 CNP0360412 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H9O3]+;163.0387:[C9H9O3-2H]+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KLZSQLOZYREJNN 427.46092019995126 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0360412 0.8349799735902448
0.6875192920737111 InChI=1S/C13H16O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h5-8H,3-4,9H2,1-2H3 1584.0;360.0;1291.0;348.0;920.0;1324.0;1224.0;1324.0;348.0;1684.0;1303.0;908.0;360.0;1203.0;360.0;460.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])[c][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c]c([c][c]1)[C]=O;109.0281:[c]([c])[c][c]OC([C])=O;111.0445:[c]([c])[c][c]OC([C])=O;125.06:[C]([C])[C][C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)OC([C])=O;138.9909:C([C])(=O)O[c]c([c])C(=O)[O];145.0175:[c]1[c][c]c(c([c]1)O[C][C])[C]=O;153.0541:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];163.0387:[c]1[c][c]c(c([c]1)OC([C])=O)[C]=O;163.1102:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.0228:[c]1[c][c]c(c([c]1)OC([C])=O)C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)OC([C])=O)C(=O)[O];209.1176:[C]([C])[C][C]OC(c([c])c([c][c])O[C][C])=O;210.1229:[C]([C])[C][C]OC(c([c])c([c][c])O[C][C])=O;219.1025:[C]([C])[C][C]OC(c1[c][c][c][c]c1O[C][C])=O 236.104858992 CNP0310317 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA YDQOBYGKVPXOEF 426.2278433569379 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0310317 0.7976900637262178
0.6869984860544915 InChI=1S/C13H16O4/c1-10(14)17-8-4-3-5-11-6-7-12(15)13(9-11)16-2/h3,5-7,9,15H,4,8H2,1-2H3 1172.0;908.0;1455.0;1572.0;612.0;1584.0;808.0;708.0;908.0;448.0;708.0;1772.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C]=[C])[C];83.0491:[C]([C])[C]O[C][C];91.0542:[C][C]=[C]c([c][c])[c];101.0607:[C]([C])[C]OC([C])=O;105.069:[C]([C]=[C]c([c][c])[c])[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[C](=[C])c1[c][c]c(c([c]1)[O])[O];163.0387:[C]([C]=[C][c][c][c][c][O])[C]O[C]=O;163.1102:[C]([C]=[C]c1[c][c][c]c([c]1)O[C])[C];181.1233:[C]([C]=[C]c([c])[c][c]O[C])[C]O[C][C];191.1063:[C]([C]=[C]c1[c][c]c([c][c]1)[O])[C]O[C][C];192.1093:[C]([C]=[C]c([c][c])[c][c]O[C])[C]O[C][C];209.1176:[C]([C]=[C]c([c][c])[c][c]O[C])[C]OC([C])=O;210.1229:[C]([C]=[C][c][c]c(c([c])[O])O[C])[C]O[C][C];219.1025:[C]([C]=[C]c1[c][c][c]c([c]1)O[C])[C]OC([C])=O 236.104858992 CNP0269122 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H7]+;101.0607:[C5H8O2]+H+;105.069:[C8H9]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KLRIPGUKDNOFIB 425.9049694697053 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0269122 0.8221311102754458
0.6831341758182747 InChI=1S/C13H16O4/c1-7(14)9-4-8-5-12(13(2,3)16)17-11(8)6-10(9)15/h4,6,12,15-16H,5H2,1-3H3 1224.0;1268.0;1168.0;808.0;1156.0;1156.0;1224.0;1324.0;696.0;1168.0;1572.0;696.0;2144.0;1684.0;1784.0;1324.0;1684.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:c1([c][c]c([c][c]1)[O])[C];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:C([C])(c([c])c([c])[O])=O;125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:c12[c][c]c([c]c1O[C][C]2)[O];145.0175:C([C])(c1[c]c([C])c([c][c]1)[O])=O;153.0541:[c]1[C][C]([C]([C])[O])Oc1[c][c][O];163.0387:c12[c]c([C]=O)c([c]c1O[C][C]2)[O];181.1233:C([C])([c][c]c([C][C]C([C])([C])[O])[c])=O;191.1063:C([C])([c][c]c1[C][C]([C]([C])[C])Oc1[c])=O;192.1093:C([C])([c][c]c1[C][C]([C]([C])[C])Oc1[c])=O;209.1176:C([C])([c][c]c1[C][C](C([C])([C])[O])Oc1[c])=O;210.1229:C([C])(c([c][c][C][C]C([C])([C])[O])c([c])[O])=O;219.1025:C([C])(c1[c]c2[C][C](C([C])([C])[O])Oc2[c][c]1)=O 236.104858992 CNP0325359 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H6O3]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JYQJCLCFUNEZCM 423.5092888873076 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0325359 0.8287061571645726
0.6812666504033514 InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3 1324.0;1572.0;1584.0;1772.0;1784.0;1584.0;1784.0;1584.0;1572.0;808.0;708.0;708.0;796.0;696.0;1303.0;1555.0;2167.0;843.0 2 55.0178:[c]([c])O[C];83.0491:[c]([C])[c][c]O[C];91.0542:[C](=[C])[C]c([c])[c][c];96.9945:[c]([c]O[C])O[C]=O;101.0607:[c]([c]O[C])[c]O[C];107.0479:[C](=[C])[C]c([c])[c][c][O];109.0281:c([c])([c][c]O[C])O[C];111.0445:c([c])([c][c]O[C])O[C];125.06:[c]([c][c]O[C])[c][c]O[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:C([C])(=O)Oc1[c][c][c][c]c1O[C];179.0228:[c]1[c]c(c(c([c]1)O[C])O[C]=O)O[C];181.0507:[c]1[c]c(c(c([c]1)O[C])O[C]=O)O[C];191.1063:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C][C];209.1176:[C]([C])c1[c]c(c(c([c]1)O[C])O[C][C])O[C];210.1229:[C](=[C])[C][c][c]c(c([c]O[C])O[C][C])O[C];219.1025:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C][C])O[C] 236.104858992 CNP0108921 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;91.0542:[C7H6]+H+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H7O2-2H]+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA FDYLVSINANJYBC 422.3515158048736 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0108921 0.8233097221465289
0.6791559135429245 InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3 1303.0;1672.0;1324.0;1784.0;1772.0;1584.0;708.0;1684.0;1572.0;920.0;908.0;796.0;1572.0;708.0;808.0;708.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C]([C])O[C];83.0491:[c]([c])[c][c]O[C];91.0542:[C]([C])=[C]c([c][c])[c];96.9945:[c]([c])O[C]C(=O)[O];101.0607:c([c])([c]O[C])O[C];105.069:[C]([C])=[C]c([c][c][c])[c];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]([c])c(c([c])O[C])[O];111.0445:c([c])(c([c])O[C])O[C];119.0865:[C]([C])=[C]c1[c][c][c][c][c]1;125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c][c][c]c(c1O[C])O[C];153.0541:[c]([c][c][c])[c]O[C]C(=O)O[C];163.0387:[c]1[c][c][c][c]c1O[C]C(=O)O[C];179.0228:[c]1[c][c][c]c(c1O[C]C(=O)O[C])[O];181.0507:[c]1[c][c][c]c(c1O[C]C(=O)O[C])[O];191.1063:[C]([C])=[C]c1[c][c]c([c][c]1)O[C][C]O[C];209.1176:[C]([C])=[C][c][c]c(c([c])O[C][C]O[C])O[C];210.1229:[C]([C])=[C][c][c]c(c([c])O[C][C]O[C])O[C];219.1025:[C]([C])=[C]c1[c][c]c(c([c]1)O[C])O[C][C]O[C] 236.104858992 CNP0010869 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H8]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;119.0865:[C9H8+2H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ADQWZZPCGOXVIC 421.04296369544807 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0010869 0.8056138869486551
0.6753660588645362 InChI=1S/C13H16O4/c1-4-7-16-12-6-5-11(8-13(12)15-3)9-17-10(2)14/h4-6,8H,1,7,9H2,2-3H3 1291.0;1224.0;1772.0;708.0;1572.0;1224.0;908.0;796.0;720.0;808.0;808.0;708.0;1303.0;1555.0;2167.0;843.0 2 55.0178:[C]([C])O[C];83.0491:[C](=[C])[C]O[c][c];101.0607:c([c])([c]O[C])O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c][c]c([c])[C]O[C]=O;111.0445:C([C])(=O)O[C]c([c])[c];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c][c][c]c(c1O[C])O[C];153.0541:[c]1[c]c([c]c(c1[O])O[C])[C][O];163.0387:[c]1[c]c([c]c([c]1)O[C])[C]O[C]=O;179.0228:[c]1[c]c([c]c(c1[O])O[C])[C]O[C]=O;181.0507:[c]1[c]c([c]c(c1[O])O[C])[C]O[C]=O;191.1063:[C](=[C])[C]Oc1[c][c]c([c][c]1)[C]O[C][C];209.1176:[c]1[c]c([c]c(c1O[C][C])O[C])[C]O[C][C];210.1229:[C](=[C])[C]Oc([c])c([c][c][C]O[C][C])O[C];219.1025:[C](=[C])[C]Oc1[c][c]c([c]c1O[C])[C]O[C][C] 236.104858992 CNP0372343 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA PMCRUVXPKPYGIA 418.693441864092 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0372343 0.797216006794265
0.6568530489145101 InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(17-10)13(2,3)16/h4-6,11-12,15-16H,1-3H3 1224.0;1168.0;808.0;1651.0;1156.0;1572.0;1672.0;1584.0;696.0;1068.0;1572.0;696.0;1439.0;1539.0;1584.0;1684.0;360.0 2 55.0178:C([C])([c])=O;83.0491:[C]([C])C([C])([C])[O];101.0607:[C]([C][O])C([C])([C])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:c1([c])c([c])O[C][C]1[O];111.0445:c1([c])c([c])O[C][C]1[O];125.06:[c]1[c][C][C](C([C])([C])[O])O1;135.0433:[c]1[c][c][c]c2c1O[C][C]2[O];145.0175:[c]1[c]c([c]c(c1[O])[C])C([C])=O;153.0541:c1([c])c([c])O[C]([C]1[O])[C]([C])[O];163.0387:[c]1[c]c([c]c2c1O[C][C]2[O])[C]=O;191.1063:[c]1[c]c([c][c]c1O[C]C([C])([C])[O])[C][C];192.1093:[c]1[c]c([c][c]c1O[C]C([C])([C])[O])[C][C];209.1176:[c][c]c([c][c][C]([C]C([C])([C])[O])[O])C([C])=O;210.1229:[c][c]c([c][c][C]([C]C([C])([C])[O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2c1O[C]([C]2)C([C])([C])[O])C([C])=O 236.104858992 CNP0303858 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H9O3]+;163.0387:[C9H6O3]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA XFIALOBGPJCAMB 407.21629439199 55.0178_72.7;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0303858 0.8082093826237238
0.6543446421731322 InChI=1S/C13H16O4/c1-8(15)9-3-4-11-10(5-9)6-12(17-11)13(2,16)7-14/h3-5,12,14,16H,6-7H2,1-2H3 908.0;1168.0;1156.0;808.0;1651.0;1156.0;1672.0;1572.0;1651.0;1584.0;708.0;796.0;1572.0;1168.0;1268.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];83.0491:[C]([C])C([C])([C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])C([C])([C][O])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c]1[C][C]([C]([C])[O])O[c]1;111.0445:[c]1[C][C]([C]([C])[O])O[c]1;119.0865:[c]1[c]c([c]c([C])[c]1)[C][C];125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:[c]1[c]c([c][c]c1[O])C([C])=O;145.0175:[c]1[c]c([c]c2[C][C]Oc12)[C]=O;153.0541:c1([c])[C][C]([C]([C][O])[O])Oc1[c];191.1063:[c]1[c]c([c]c([C][C][C]([C])[O])[c]1)C([C])=O;192.1093:[c]1[c]c([c]c([C][C][C]([C])[O])[c]1)C([C])=O;209.1176:[c][c]c([c][c][C][C]C([C])([C][O])[O])C([C])=O;210.1229:[c][c]c([c][c][C][C]C([C])([C][O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2[C][C](C([C])([C])[O])Oc12)C([C])=O 236.104858992 CNP0307581 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;119.0865:[C9H8+2H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZKFODOHWZZQYEH 405.661206690502 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0307581 0.8012134818428762
0.6523023018458196 InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3 696.0;1324.0;1324.0;1684.0;1572.0;1324.0;1224.0;708.0;708.0;708.0;808.0;708.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])=[C]C([c])=O;101.0607:[c]([c][c]O[C])O[C];107.0479:[C]([C])=[C]C([c][c][c])=O;109.0281:[C](=[C])C([c][c]O[C])=O;111.0445:c([c])([c][c]O[C])O[C];125.06:[C]([C])=[C]C([c][c]O[C])=O;135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:c1([c]c([c]c([c]1)O[C])O[C])[O];163.0387:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)O[C])O[C])[O];181.0507:c1([c]c(c([C]=O)c([c]1)O[C])O[C])[O];191.1063:[C]([C])=[C][C]c1c([c][c][c]c1O[C])O[C];209.1176:[C]([C])=[C][C]c([c]O[C])c([c][c]O[C])O[C];210.1229:[C]([C])=[C][C]c([c]O[C])c([c][c]O[C])O[C];219.1025:[C]([C])=[C][C]c1c([c]c([c]c1O[C])O[C])O[C] 236.104858992 CNP0404366 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H5O+H]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ZJNUBHSFFWAWTP 404.3950570374709 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0404366 0.7926974969288846
0.603623491200135 InChI=1S/C13H16O4/c1-13(2,16)12-6-9-5-8(10(15)7-14)3-4-11(9)17-12/h3-6,10,14-16H,7H2,1-2H3 1572.0;1455.0;1903.0;1324.0;1584.0;1572.0;1324.0;1224.0;1455.0;796.0;1355.0;1672.0;1934.0;2034.0;1967.0;2067.0;360.0 2 55.0178:[c]([c])[C][O];83.0491:[c]([c])C([C])([C])[O];91.0542:[c]1[c][c][c]c([c])[c]1;101.0607:c([c])([c])[C]([C][O])[O];107.0479:[c]1[c]c([C]([C])[C])o[c]1;109.0281:[c]1[c]c([C]([C])[O])o[c]1;111.0445:[c][c]c([c])[C]([C][O])[O];125.06:[c]1[c]c(C([C])([C])[O])o[c]1;135.0433:[c]1[c]c([c][c][c]1)[C]([C][O])[O];145.0175:[c]1[c]c([c]c2[c][c]oc12)[C][O];153.0541:[c]1[c]c([c][c]c1o)[C]([C][O])[O];163.0387:[c]([c]c1[c][c]oc1[c])[C]([C][O])[O];191.1063:[c]1[c]c([c]c([c][c]C([C])([C])[O])[c]1)[C][O];192.1093:[c]1[c]c([c]c([c][c]C([C])([C])[O])[c]1)[C][O];209.1176:[c][c]c([c][c][c][c]C([C])([C])[O])[C]([C][O])[O];210.1229:[c][c]c([c][c][c][c]C([C])([C])[O])[C]([C][O])[O];219.1025:[c]1[c]c([c]c2[c]c(C([C])([C])[O])oc12)[C]([C])[O] 236.104858992 CNP0316652 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SHLOVMJTBKBUOL 374.21661009366295 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0316652 0.7334451187221767
0.5917728305749776 InChI=1S/C13H16O4/c1-5-17-13(15)10-6-8(2)12(9(3)14)11(7-10)16-4/h6-7H,5H2,1-4H3 1224.0;1224.0;1572.0;1584.0;1224.0;1224.0;1584.0;1324.0;808.0;1684.0;1572.0;1303.0;2067.0;2167.0;843.0 2 55.0178:C([C])([c])=O;83.0491:[c]([C])[c]C([C])=O;107.0479:c([C])([c][c])[c]C([C])=O;109.0281:c([c])([c][c]O[C])[C]=O;111.0445:[C]([C])OC(c([c])[c])=O;125.06:[c]([C])c(C([C])=O)[c]O[C];135.0433:c([C])([c][c][C]=O)[c]C([C])=O;153.0541:[C]([C])OC(c([c])[c][c]O[C])=O;163.0387:c1([C])[c]c([c]c([c]1)O[C])C(=O)[O];179.0228:C([C])([c]c([c]c([c])C(=O)[O])O[C])=O;181.0507:C([C])([c]c([c][c]C(=O)O[C])O[C])=O;191.1063:[C]([C])OC(c1[c]c([C])c([C][C])[c][c]1)=O;209.1176:[C]([C])OC([c][c]c(c([c][C])[C][C])O[C])=O;210.1229:[C]([C])OC([c][c]c(c([c][C])[C][C])O[C])=O;219.1025:[C]([C])OC(c1[c]c([C])c([C][C])c([c]1)O[C])=O 236.104858992 CNP0326421 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H6O]+H+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H9O4]+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA VXAXFCKIXFBSSM 366.86978858792656 55.0178_72.7;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0326421 0.750637504196666
0.5737951301388848 InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3 1584.0;1784.0;1291.0;1784.0;348.0;1684.0;1784.0;1324.0;1784.0;1224.0;720.0;1324.0;348.0;808.0;1203.0;1772.0;1572.0;2067.0;2167.0;843.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])[C][c];83.0491:[C]([C])[C]O[C][C];91.0542:[C]([C])[C]c([c])[c][c];101.0607:[C]([C])[C]OC([C])=O;105.069:[C]([C])[C]c([c][c])[c][c];107.0479:[C]([C])[C](c([c])[c][c])[O];109.0281:[c]([c])c([c])OC([C])=O;109.1007:[C]([C])[C]c([c][c])[c][c];111.0445:[c]([c])c([c])OC([C])=O;119.0865:[C]([C])[C]c1[c][c][c][c][c]1;125.06:[C]([C])[C]([c][c])OC([C])=O;135.0433:[c]1[c][c][c][c]c1OC([C])=O;163.0387:[c]1[c]c([c][c]c1[O])[C]OC([C])=O;163.1102:[C]([C])[C]c1[c][c]c([c][c]1)O[C][C];179.0228:[c]([c][c][C]OC([C])=O)[c]OC([C])=O;181.0507:[c]([c][c][C]OC([C])=O)[c]OC([C])=O;209.1176:[C]([C])[C]([c][c][c]c([c])O[C][C])OC([C])=O;210.1229:[C]([C])[C]([c][c][c]c([c])O[C][C])OC([C])=O;219.1025:[C]([C])[C](c1[c][c]c([c][c]1)O[C][C])OC([C])=O 236.104858992 CNP0320247 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H9O-2H]+;91.0542:[C7H9-2H]+;101.0607:[C5H9O2]+;105.069:[C8H10-H]+;107.0479:[C7H9O-2H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA UAWHZODFGAHJCC 355.72450645005256 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0320247 0.7506482179627639
0.5642797117713657 InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3 808.0;1091.0;1584.0;448.0;808.0;1572.0;1224.0;908.0;972.0;1572.0;1772.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C]=[C][C][O];83.0491:[C]=[C][C]O[C][C];91.0542:[C](=[C][C])c([c][c])[c];101.0607:[C]=[C][C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[C](=[C][C]O[C]=O)[c][c];111.0445:[C](=[C][C]OC([C])=O)[c];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C])[c]c(c1[O])O[C];153.0541:[C](=[C][C]O[C]=O)[c][c][c]O[C];163.0387:[C](=[C][C]O[C]=O)[c][c][c][c]O[C];191.1063:[C](=[C][C]O[C][C])c1[c][c][c]c([c]1)O[C];209.1176:[C](=[C][C]O[C][C])[c][c]c(c([c])O[C])O[C];210.1229:[C](=[C][C]O[C][C])[c][c]c(c([c])O[C])O[C];219.1025:[C](=[C][C]O[C][C])c1[c][c]c(c([c]1)O[C])O[C] 236.104858992 CNP0330794 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H7O]+;91.0542:[C7H7]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H9O3-2H]+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MVLZLHBOBVWBQS 349.8254192590682 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0330794 0.7596888038858882
0.4980354510212398 InChI=1S/C13H16O4/c1-9(16-10(2)14)13(17-11(3)15)12-7-5-4-6-8-12/h4-9,13H,1-3H3 708.0;708.0;708.0;1672.0;1572.0;720.0;1584.0;696.0;1684.0;1203.0;1672.0;2067.0;2167.0;843.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:[c]([c])[c][C]OC([C])=O;111.0445:[c]([c])[c][C]OC([C])=O;119.0865:[c]1[c][c][c]c([c]1)[C][C][C];125.06:[C]([C])[C]([c][c])OC([C])=O;135.0433:[c]1[c][c][c]c([c]1)[C]O[C]=O;153.0541:[c]([c])[c][C]([C]([C])[O])OC([C])=O;163.1102:[c]1[c][c][c]c([c]1)[C][C]([C])O[C][C];181.0507:[c]([c])[c][C]([C]OC([C])=O)OC([C])=O;209.1176:[c]([c])c([c][c])[C]([C]([C])O[C][C])OC([C])=O;210.1229:[c]([c])c([c][c])[C]([C]([C])O[C][C])OC([C])=O;219.1025:[c]1[c][c][c]c([c]1)[C]([C]([C])O[C][C])OC([C])=O 236.104858992 CNP0129402 C13H16O4 91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;153.0541:[C8H10O3-H]+;163.1102:[C11H13O+H]+H+;181.0507:[C9H10O4-H]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA QGWDFOUZWCUWLS 308.7572649253369 91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.1102_72.7;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 14 32 792 792_CNP0129402 0.6889170885904848
0.4608595997666029 InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3 696.0;1684.0;708.0;1203.0;348.0;1672.0;1684.0;2067.0;720.0;2167.0;843.0;1584.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C]OC([C])=O;105.069:[c]1[c][c][c]c([c]1)[C][C];111.0445:[C]([C])([c])[C]OC([C])=O;119.0865:[c]1[c][c][c]c([c]1)[C]([C])[C];125.06:[C]([C])([c][c])[C]OC([C])=O;153.0541:[c]([c])[c][C]([C])[C]([O])OC([C])=O;163.1102:[c]1[c][c][c]c([c]1)[C]([C])[C]O[C][C];181.0507:[c]([c])[c][C][C](OC([C])=O)OC([C])=O;209.1176:[c]([c])c([c][c])[C]([C])[C](O[C][C])OC([C])=O;210.1229:[c]([c])c([c][c])[C]([C])[C](O[C][C])OC([C])=O;219.1025:[c]1[c][c][c]c([c]1)[C]([C])[C](O[C][C])OC([C])=O 236.104858992 CNP0076337 C13H16O4 91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;105.069:[C8H9]+;111.0445:[C6H8O2-H]+;119.0865:[C9H10]+H+;125.06:[C7H9O2]+;153.0541:[C8H10O3-H]+;163.1102:[C11H13O+H]+H+;181.0507:[C9H10O4-H]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ZBGDNICKLCRTBW 285.7100819765807 91.0542_155.7;101.0607_57.1;105.069_90.8;111.0445_519.0;119.0865_77.8;125.06_142.7;153.0541_285.4;163.1102_72.7;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 12 32 792 792_CNP0076337 0.6597645754044552
0.3094500593011485 InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12) 1161.0;696.0;820.0;1161.0;620.0;348.0;720.0;448.0;820.0;720.0;720.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C][C])[C];83.0491:[C]([C][C])[C][C][O];91.0542:[C]([C])S[C][N];102.9718:[C]([C][C][S])[S];105.069:[C]([C][C])S[C][N];119.0865:[C]([C][C][C])S[C][N];145.0175:[C][C][C][C]([C][C][S])[S];145.1023:[C][C][C][C][C][C]S[C][N];161.1315:[C]([C][C][C][C][C]S[C][N])[C];163.0387:[C]([C])[C]([C][C]S[C][N])[S];219.1025:[C]([C][C][C]([C][C]S[C][N])[S])[C][C]=[N] 236.10170526 CNP0273593 C9H20N2OS2 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H9O-2H]+;91.0542:[C3H8NS]+H+;102.9718:[C3H5S2-2H]+;105.069:[C4H9NS+H]+H+;119.0865:[C5H11NS+H]+H+;145.0175:[C6H11S2-2H]+;145.1023:[C7H15NS]+;161.1315:[C8H17NS+H]+H+;163.0387:[C6H14NS2-H]+;219.1025:[C9H18N2S2]+H+ UHFFFAOYSA KALYVIJGKPJBQV 191.8436804948072 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;102.9718_92.1;105.069_90.8;119.0865_77.8;145.0175_53.2;145.1023_54.5;161.1315_129.7;163.0387_119.4;219.1025_68.8 12 32 792 792_CNP0273593 0.5427684406083964
0.2989866008339438 InChI=1S/C14H12N4/c15-14-13(11-7-3-1-4-8-11)16-17-18(14)12-9-5-2-6-10-12/h1-10H,15H2 1426.0;2345.0;1325.0;2245.0;1022.0;1122.0 2 55.0178:[N][c]n[n];83.0491:[c]([c])-n([c][N])[n];91.0542:[c]1[c][c][c]c([c]1)-[c];107.0479:[c]([c])c([c])-n([c][N])[n];209.1176:[c]1[c][c][c]c([c]1)-[c]c([N])n-c2[c][c][c][c][c]2;210.1229:[c]1[c][c][c]c([c]1)-[c]c([N])n-c2[c][c][c][c][c]2 236.106196384 CNP0063259 C14H12N4 55.0178:[CH2N3-H]+;83.0491:[C3H3N3+H]+H+;91.0542:[C7H5+H]+H+;107.0479:[C5H5N3]+;209.1176:[C14H12N2]+H+;210.1229:[C14H12N2+H]+H+ UHFFFAOYSA FUCABBOUCNJYAH 185.356855487934 55.0178_72.7;83.0491_142.7;91.0542_155.7;107.0479_55.8;209.1176_999.0;210.1229_155.7 6 32 792 792_CNP0063259 0.5381174232330979
1.0 InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3 348.0;448.0;796.0;896.0;796.0;808.0;708.0;908.0;708.0;808.0;708.0;708.0;808.0;460.0;908.0;448.0;348.0;348.0;1291.0 2 57.0697:[C]([C])([C])[C];101.0227:[C]([C])(C(=O)O[C])[O];111.0438:[C]([C])([C])[C][C]([C]=O)[O];112.0474:[C]([C])([C])[C][C]([C]=O)[O];125.0594:[C]([C])([C])[C]C([C])([C]=O)[O];164.1167:[C]1[C][C]N2[C][C][C]([C]O[C][C])[C]12;181.1223:[C]1[C][C]N2[C][C][C]([C]OC([C])=O)[C]12;209.117:[C]1[C][C]N2[C][C][C]([C]OC([C][C][O])=O)[C]12;210.1207:[C]1[C][C]N2[C][C][C]([C]OC([C][C][O])=O)[C]12;237.1116:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;238.1151:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;239.117:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;255.1224:[C]1[C][C]N2[C][C][C]([C]OC([C][C](C(=O)[O])[O])=O)[C]12;256.1256:[C]1[C][C]N2[C][C][C]([C]OC([C][C](C(=O)[O])[O])=O)[C]12;293.1741:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C][C][C])C(=O)O[C])=O)[C]12;294.1764:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C]([C])[C])([C]=O)[O])=O)[C]12;311.1852:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12;312.1888:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12;313.1922:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12 327.204573028 CNP0142989 C17H29NO5 57.0697:[C4H9]+;101.0227:[C4H6O3-H]+;111.0438:[C6H9O2-2H]+;112.0474:[C6H9O2-H]+;125.0594:[C7H11O2-2H]+;164.1167:[C10H16NO-2H]+;181.1223:[C10H16NO2-H]+;209.117:[C11H17NO3-2H]+;210.1207:[C11H17NO3-H]+;237.1116:[C12H16NO4-H]+;238.1151:[C12H16NO4]+;239.117:[C12H16NO4]+H+;255.1224:[C12H17NO5]+;256.1256:[C12H17NO5]+H+;293.1741:[C16H24NO4-H]+;294.1764:[C16H25NO4-H]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA NKZJCHCKRDGVKG 540.016609968906 57.0697_33.7;101.0227_7.1;111.0438_112.2;112.0474_11.2;125.0594_33.7;164.1167_6.8;181.1223_30.3;209.117_314.3;210.1207_25.8;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 19 57 793 793_CNP0142989 1.0
0.9041344427377856 InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) 696.0;1244.0;1291.0;1409.0;796.0;1409.0;896.0;796.0;1244.0;1256.0;1156.0;1056.0;1144.0;796.0;820.0;808.0;460.0;448.0;348.0;348.0;1144.0 2 57.0697:[C]([C])([C])[C];83.0491:[C]([C])[C][C][C][O];95.0863:[C]1[C][C]([C])[C][C][C]1;97.0645:[C]([C])([C])[C][C][C][O];109.1018:[C]([C][C]([C])[C])[C][C][C];158.0715:[C]([C])C(=N[C]([C])C(=O)O[C])[O];173.0938:[C]([C])[C][C]C(=N[C]C(=O)O[C])[O];175.0742:[C]([C][C]O[C])(C(=O)O[C])N=[C][O];209.117:[C]1[C][C]([C])[C][C]([C]1)C(=N[C]C(=O)O[C])[O];210.1207:[C]1[C][C]([C])[C][C]([C]1)C(=N[C]C(=O)O[C])[O];237.1116:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];238.1151:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];239.117:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];255.1224:[C]([C])[C][C]([C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];256.1256:[C]([C])([C])[C][C]C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];265.1752:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])C(=N[C]([C][C]=O)[C]=O)[O];293.1741:[C]1[C][C]([C])[C][C]([C]1[C][C])[C]=N[C]([C]C(=O)O[C])C(=O)O[C];294.1764:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])C(=N[C]([C][C]=O)C(=O)O[C])[O];311.1852:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];312.1888:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];313.1922:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O] 327.204573028 CNP0169230 C17H29NO5 57.0697:[C4H8]+H+;83.0491:[C5H8O-H]+;95.0863:[C7H12-H]+;97.0645:[C6H10O-H]+;109.1018:[C8H15-2H]+;158.0715:[C7H10NO3+H]+H+;173.0938:[C8H12NO3+2H]+H+;175.0742:[C7H10NO4+2H]+H+;209.117:[C11H17NO3-2H]+;210.1207:[C11H17NO3-H]+;237.1116:[C12H17NO4-2H]+;238.1151:[C12H17NO4-H]+;239.117:[C12H17NO4]+;255.1224:[C12H18NO5-H]+;256.1256:[C12H19NO5-H]+;265.1752:[C15H21NO3+H]+H+;293.1741:[C16H24NO4-H]+;294.1764:[C16H25NO4-H]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA LMYZZFMHOYGRJD 488.24761672338497 57.0697_33.7;83.0491_38.2;95.0863_4.7;97.0645_10.6;109.1018_5.2;158.0715_4.5;173.0938_5.2;175.0742_12.3;209.117_314.3;210.1207_25.8;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;265.1752_4.8;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 21 57 793 793_CNP0169230 0.9521683077276867
0.8739225530469571 InChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1 653.0;920.0;1224.0;720.0;1934.0;1834.0;1324.0;360.0;1834.0;720.0;1934.0;920.0;1572.0;1935.0;808.0;1835.0;460.0;808.0;1936.0;448.0;1158.0;958.0;305.0;1213.0;305.0;1213.0;1977.0;1113.0;710.0;1101.0;753.0;1213.0;1113.0;1013.0;1113.0;1013.0;460.0;460.0;360.0;360.0 2 57.0697:[C]([C][C])[C];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c]([c])c([c])O[C];93.033:[c]1[c][c][c][c]c1[O];93.0694:[C]([C][C][C][c][c])[C];95.0863:[C]([C][C][C][c][c])[C];97.0645:[c]([c][c])c([c])O[C];107.0485:[c]1[c][c][c][c]c1O[C];107.0851:[C]([C][C][C][c][c][c])[C];109.0277:[c]1[c][c]c([c]c1[O])[O];109.1018:[C]([C][C][C][c][c][c])[C];111.0438:[c]1[c][c]c([c]c1[O])[O];112.0474:[C]([C])O[c][c][c]O[C];119.0864:[C]([C][C][C]c([c][c])[c])[C];121.0279:[c]1[c][c]c([c]c1[O])O[C];121.1022:[C]([C][C][C]c([c][c])[c])[C];125.0594:[c]1[c][c]c([c]c1O[C])[O];135.0439:[c]1[c][c]c([c]c1[O])O[C][C];135.117:[C]([C][C][C]c([c][c][c])[c])[C];136.0477:[c]1[c][c]c([c]c1O[C])O[C];137.0972:[c]1[c][c][n+][c]c1[C]([C][C])[N];149.0965:[C][C][C][C](c1[c][c][c][n+][c]1)[N];163.111:[C]1[C][C][C](c2[c][c][c][n+][c]2)[N][C]1;164.1167:[c]1[c][c]c([c][c]1)O[C][C][C][N][C];165.0893:[c]1[c][c]c([c]c1O[C])O[C][C][C];173.0938:[c]1[c][c]c([c][c]1)O[C][C][C][N][C][C];175.0742:[c]1[c][c][n+][c]c1[C][N][C][C][C]O[c];177.0899:[c]1[c][c][n+][c]c1[C]([C])[N][C][C][C][O];181.1223:[c]1[c][c]c([c]c1O[C])O[C][C][C][N];191.1063:[c]1[c][c]c([c]c1O[C])O[C][C][C][N][C];192.1093:[c]1[c][c]c([c]c1O[C])O[C][C][C][N][C];237.1116:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;238.1151:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;239.117:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;255.1224:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c]c([c]2)[O];256.1256:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c]c([c]2)[O];294.1764:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c][c][c]3;311.1852:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O];312.1888:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O];313.1922:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O] 327.20670452409 CNP0051905 C20H27N2O2+ 57.0697:[C4H8]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H6O]+H+;93.033:[C6H4O]+H+;93.0694:[C7H10-H]+;95.0863:[C7H10]+H+;97.0645:[C6H7O+H]+H+;107.0485:[C7H7O]+;107.0851:[C8H11]+;109.0277:[C6H4O2]+H+;109.1018:[C8H11+H]+H+;111.0438:[C6H4O2+2H]+H+;112.0474:[C6H8O2]+;119.0864:[C9H12-H]+;121.0279:[C7H6O2-H]+;121.1022:[C9H12]+H+;125.0594:[C7H7O2+H]+H+;135.0439:[C8H8O2-H]+;135.117:[C10H13+H]+H+;136.0477:[C8H9O2-H]+;137.0972:[C8H10N2+2H]+H+;149.0965:[C9H12N2]+H+;163.111:[C10H14N2]+H+;164.1167:[C10H11NO+2H]+H+;165.0893:[C10H13O2]+;173.0938:[C11H13NO-2H]+;175.0742:[C10H12N2O-H]+;177.0899:[C10H14N2O-H]+;181.1223:[C10H13NO2+H]+H+;191.1063:[C11H14NO2-H]+;192.1093:[C11H15NO2-H]+;237.1116:[C15H15N2O-2H]+;238.1151:[C15H15N2O-H]+;239.117:[C15H15N2O]+;255.1224:[C15H16N2O2-H]+;256.1256:[C15H16N2O2]+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA BIJAOTQPTHIZPE 471.9326944717892 57.0697_33.7;79.0543_10.4;83.0491_38.2;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;135.117_9.1;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 40 57 793 793_CNP0051905 0.9494014580972961
0.8688901518989534 InChI=1S/C20H26N2O2/c1-23-19-10-2-3-11-20(19)24-15-7-14-22-13-5-4-9-18(22)17-8-6-12-21-16-17/h2-3,6,8,10-12,16,18H,4-5,7,9,13-15H2,1H3/p+1 653.0;920.0;1224.0;720.0;1934.0;1834.0;1324.0;360.0;1834.0;720.0;1934.0;920.0;1572.0;1935.0;808.0;1835.0;460.0;808.0;1936.0;448.0;1158.0;958.0;305.0;1213.0;305.0;1213.0;1113.0;710.0;1101.0;753.0;1213.0;1113.0;1013.0;1113.0;1013.0;460.0;460.0;360.0;360.0 2 57.0697:[C]([C][C])[C];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c][c][c][c]O[C];93.033:[c]1[c][c]c([c][c]1)[O];93.0694:[C]([C][C][C][c][c])[C];95.0863:[C]([C][C][C][c][c])[C];97.0645:[c]([c][c][c]O[C])[c];107.0485:[c]1[c][c]c([c][c]1)O[C];107.0851:[C]([C][C][C][c][c][c])[C];109.0277:[c]1[c][c]c(c([c]1)[O])[O];109.1018:[C]([C][C][C][c][c][c])[C];111.0438:[c]1[c][c]c(c([c]1)[O])[O];112.0474:[c]([c])c([c]O[C])O[C];119.0864:[C]([C][C][C]c([c][c])[c])[C];121.0279:[c]1[c][c]c(c([c]1)O[C])[O];121.1022:[C]([C][C][C]c([c][c])[c])[C];125.0594:[c]1[c][c]c(c([c]1)[O])O[C];135.0439:[c]1[c][c]c(c([c]1)O[C][C])[O];135.117:[C]([C][C][C]c([c][c][c])[c])[C];136.0477:[c]1[c][c]c(c([c]1)O[C])O[C];137.0972:[c]1[c][c][n+][c]c1[C]([C][C])[N];149.0965:[C][C][C][C](c1[c][c][c][n+][c]1)[N];163.111:[C]1[C][C][C](c2[c][c][c][n+][c]2)[N][C]1;164.1167:[c]1[c][c][c]c([c]1)O[C][C][C][N][C];165.0893:[c]1[c][c]c(c([c]1)O[C][C][C])O[C];173.0938:[c]1[c][c][c]c([c]1)O[C][C][C][N][C][C];177.0899:[c]1[c][c][n+][c]c1[C]([C])[N][C][C][C][O];181.1223:[c]1[c][c]c(c([c]1)O[C][C][C][N])O[C];191.1063:[c]1[c][c]c(c([c]1)O[C][C][C][N][C])O[C];192.1093:[c]1[c][c]c(c([c]1)O[C][C][C][N][C])O[C];237.1116:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;238.1151:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;239.117:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;255.1224:[c]1[c][c]c(c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2)[O];256.1256:[c]1[c][c]c(c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2)[O];294.1764:[c]1[c][c][c]c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3;311.1852:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O];312.1888:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O];313.1922:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O] 327.20670452409 CNP0065698 C20H27N2O2+ 57.0697:[C4H8]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H6O]+H+;93.033:[C6H4O]+H+;93.0694:[C7H10-H]+;95.0863:[C7H10]+H+;97.0645:[C6H7O+H]+H+;107.0485:[C7H7O]+;107.0851:[C8H11]+;109.0277:[C6H4O2]+H+;109.1018:[C8H11+H]+H+;111.0438:[C6H4O2+2H]+H+;112.0474:[C6H7O2]+H+;119.0864:[C9H12-H]+;121.0279:[C7H6O2-H]+;121.1022:[C9H12]+H+;125.0594:[C7H7O2+H]+H+;135.0439:[C8H8O2-H]+;135.117:[C10H13+H]+H+;136.0477:[C8H9O2-H]+;137.0972:[C8H10N2+2H]+H+;149.0965:[C9H12N2]+H+;163.111:[C10H14N2]+H+;164.1167:[C10H11NO+2H]+H+;165.0893:[C10H13O2]+;173.0938:[C11H13NO-2H]+;177.0899:[C10H14N2O-H]+;181.1223:[C10H13NO2+H]+H+;191.1063:[C11H14NO2-H]+;192.1093:[C11H15NO2-H]+;237.1116:[C15H15N2O-2H]+;238.1151:[C15H15N2O-H]+;239.117:[C15H15N2O]+;255.1224:[C15H16N2O2-H]+;256.1256:[C15H16N2O2]+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA ADUGBERARZJNJN 469.2151142638406 57.0697_33.7;79.0543_10.4;83.0491_38.2;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;135.117_9.1;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 39 57 793 793_CNP0065698 0.945337764509508
0.6986589792738772 InChI=1S/C18H25N5O/c1-22-7-4-15(5-8-22)23-9-10-24-13-17(23)18-20-12-16(21-18)14-3-2-6-19-11-14/h2-3,6,11-12,15,17H,4-5,7-10,13H2,1H3,(H,20,21) 1058.0;2651.0;1836.0;2552.0;2451.0;2652.0;1673.0;1113.0;1201.0;1101.0;1158.0;1213.0;2091.0;653.0;2091.0;1991.0;1044.0;765.0;1629.0;1144.0;1244.0;1101.0;1001.0;1518.0;1418.0;796.0;696.0;1225.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];79.0543:[c]([c])c([c])-[c][c];83.0491:[C]([C])O[C][C][c];91.0552:[c]([c][c])c([c])-[c][c];93.033:[c]([c][n])-c([c][n])[n];101.0227:[c]([c][c])c([c])-[c][c][n];107.0485:[c]([c][n])-c1[c]n[c]n1;111.0438:[c]1[c]nc([C][C][O])n1;121.0279:[c]1[c]nc([C][C]O[C])n1;125.0594:[c]1[c]nc([C][C]O[C])n1;135.0439:[C]([C])O[C][C]c1n[c][c]n1;137.0972:[C]1[C][C]([C][C]N1[C])[N][C][C];149.0965:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c];158.0715:[c]1[c][c]n[c]c1-c2[c]nc([C])n2;163.111:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];164.1167:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];165.0893:[C]1[C]N([C])[C]([C]O1)c2n[c][c]n2;173.0938:[c]1[c][c]n[c]c1-c2[c]nc([C][C])n2;175.0742:[C]1[C][N][C]([C]O1)c2n[c]c(-[c][c])n2;177.0899:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;181.1223:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;191.1063:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;192.1093:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;238.1151:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;239.117:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;255.1224:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;256.1256:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;294.1764:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])N([C][C])[C]3[C][C][N][C][C]3)n2;311.1852:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;312.1888:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;313.1922:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2 327.20591042 CNP0004813 C18H25N5O 57.0697:[C4H7+H]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H7O]+;91.0552:[C7H5+H]+H+;93.033:[C4H3N3]+;101.0227:[C7H5N-2H]+;107.0485:[C5H3N3+H]+H+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H7N2O-2H]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C7H9N2O-2H]+;137.0972:[C8H15N2-2H]+;149.0965:[C9H15N2-2H]+;158.0715:[C9H7N3]+H+;163.111:[C9H15N3-2H]+;164.1167:[C9H15N3-H]+;165.0893:[C8H10N3O]+H+;173.0938:[C10H9N3+H]+H+;175.0742:[C9H10N3O-H]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;238.1151:[C14H16N4-2H]+;239.117:[C14H16N4-H]+;255.1224:[C14H16N4O-H]+;256.1256:[C14H16N4O]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA ZPBLSKJPQPPGJV 377.2874535118153 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;93.033_5.7;101.0227_7.1;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;137.0972_12.3;149.0965_6.2;158.0715_4.5;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 31 57 793 793_CNP0004813 0.8626520142958528
0.6971273517997056 InChI=1S/C18H25N5O/c1-22-8-4-15(5-9-22)23-10-11-24-13-17(23)18-20-12-16(21-18)14-2-6-19-7-3-14/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3,(H,20,21) 1058.0;2651.0;1836.0;2552.0;2652.0;2451.0;1113.0;1201.0;1101.0;1158.0;1213.0;2091.0;653.0;2091.0;1991.0;1044.0;765.0;1629.0;1144.0;1244.0;1101.0;1001.0;1518.0;1418.0;796.0;696.0;1225.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];79.0543:[c][c]c([c])-[c][c];83.0491:[C]([C])O[C][C][c];91.0552:[c][c]c([c][c])-[c][c];101.0227:[c][c]c([c][c])-[c][c][n];107.0485:[c]([c][c]-c([c][n])[n])[n];111.0438:[c]1[c]nc([C][C][O])n1;121.0279:[c]1[c]nc([C][C]O[C])n1;125.0594:[c]1[c]nc([C][C]O[C])n1;135.0439:[C]([C])O[C][C]c1n[c][c]n1;137.0972:[C]1[C][C]([C][C]N1[C])[N][C][C];149.0965:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c];158.0715:[c]1[c]c([c][c]n1)-c2[c]nc([C])n2;163.111:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];164.1167:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];165.0893:[C]1[C]N([C])[C]([C]O1)c2n[c][c]n2;173.0938:[c]1[c]c([c][c]n1)-c2[c]nc([C][C])n2;175.0742:[C]1[C][N][C]([C]O1)c2n[c]c(-[c][c])n2;177.0899:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;181.1223:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;191.1063:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;192.1093:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;238.1151:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;239.117:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;255.1224:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;256.1256:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;294.1764:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])N([C][C])[C]3[C][C][N][C][C]3)n2;311.1852:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;312.1888:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;313.1922:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2 327.20591042 CNP0422783 C18H25N5O 57.0697:[C4H7+H]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H7O]+;91.0552:[C7H5+H]+H+;101.0227:[C7H5N-2H]+;107.0485:[C5H4N3]+H+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H7N2O-2H]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C7H9N2O-2H]+;137.0972:[C8H15N2-2H]+;149.0965:[C9H15N2-2H]+;158.0715:[C9H7N3]+H+;163.111:[C9H15N3-2H]+;164.1167:[C9H15N3-H]+;165.0893:[C8H10N3O]+H+;173.0938:[C10H9N3+H]+H+;175.0742:[C9H10N3O-H]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;238.1151:[C14H16N4-2H]+;239.117:[C14H16N4-H]+;255.1224:[C14H16N4O-H]+;256.1256:[C14H16N4O]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA CHTJAFNEKWCIQP 376.460349235478 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;101.0227_7.1;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;137.0972_12.3;149.0965_6.2;158.0715_4.5;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 30 57 793 793_CNP0422783 0.860561793219427
0.6934754966857578 InChI=1S/C20H26N2O2/c1-4-17(16-8-6-5-7-9-16)20(21)22-13-12-15-10-11-18(23-2)19(14-15)24-3/h5-11,14,17H,4,12-13H2,1-3H3,(H2,21,22)/p+1 1772.0;448.0;1572.0;696.0;1584.0;896.0;1672.0;1529.0;808.0;896.0;1684.0;1772.0;1324.0;1224.0;753.0;348.0;808.0;448.0;908.0;808.0;448.0;1529.0;753.0;305.0;305.0;808.0;708.0;305.0;961.0;961.0;808.0;2037.0;348.0;1772.0;2037.0;2037.0;820.0;460.0;448.0;348.0;348.0 2 57.0697:[C]([C])[C][c];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c]([C])[c][c]O[C];91.0552:[c]1[c][c][c]c([c]1)[C];93.033:[c]([c])[c]c([c])O[C];93.0694:[c]1[c][c][c]c([c]1)[C];95.0863:[C]([C])[C]c([c][c])[c];97.0645:[C][C][c][c][c]O[C];107.0485:[c]1[c][c][c]c([c]1)O[C];107.0851:[c]1[c][c][c]c([c]1)[C][C];109.0277:[c]([c])c(c([c])O[C])[O];109.1018:[C]([C])[C]c([c][c])[c][c];111.0438:c([c])(c([c])O[C])O[C];112.0474:c([c])(c([c])O[C])O[C];117.0678:[c]1[c][c][c]c([c]1)[C][C]=[N+];119.0864:[C]([C])[C]c1[c][c][c][c][c]1;121.0279:[c]1[c][c][c]c(c1[O])O[C];121.1022:[C]([C])[C]c1[c][c][c][c][c]1;125.0594:[c]1[c][c][c]c(c1[O])O[C];135.0439:[c]1[c]c([C])[c]c(c1[O])O[C];136.0477:[c]1[c][c][c]c(c1O[C])O[C];137.0972:[C]([C])[C](c([c][c])[c])C(=[N+])[N];149.0965:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N];163.111:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N];165.0893:[c]1[c]c([C][C])[c]c(c1O[C])O[C];175.0742:[c]1[c]c([C][C][N][C]=[N+])[c]c([c]1)O[C];177.0899:[c]1[c]c([C][C][N][C]=[N+])[c]c([c]1)O[C];181.1223:[c]1[c]c([C][C][N])[c]c(c1O[C])O[C];191.1063:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];192.1093:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];195.1001:[c]1[c]c([C][C][N][C]=[N+])[c]c(c1[O])O[C];201.1621:[C]([C])[C](c1[c][c][c][c][c]1)[C][N][C][C][c][c];209.117:[c]1[c]c([C][C][N][C]=[N+])[c]c(c1O[C])O[C];210.1207:[c]1[c][c][c]c([c]1)[C]C(=[N+])[N][C][C]c([c][c])[c];239.117:[C]([C])[C](c1[c][c][c][c][c]1)[C][N][C][C][c][c][c]O[C];256.1256:[C]([C])[C]([c][c])[C][N][C][C]c1[c][c]c(c([c]1)O[C])O[C];265.1752:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N][C][C]c2[c][c][c][c][c]2;294.1764:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N][C][C]c2[c][c][c]c([c]2)O[C];311.1852:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C];312.1888:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C];313.1922:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C] 327.20670452409 CNP0048340 C20H27N2O2+ 57.0697:[C4H6+2H]+H+;79.0543:[C6H5+H]+H+;83.0491:[C5H6O]+H+;91.0552:[C7H6]+H+;93.033:[C6H5O]+;93.0694:[C7H6+2H]+H+;95.0863:[C7H9+H]+H+;97.0645:[C6H8O]+H+;107.0485:[C7H5O+H]+H+;107.0851:[C8H8+2H]+H+;109.0277:[C6H6O2-H]+;109.1018:[C8H10+2H]+H+;111.0438:[C6H8O2-H]+;112.0474:[C6H8O2]+;117.0678:[C8H8N-H]+;119.0864:[C9H11]+;121.0279:[C7H6O2-H]+;121.1022:[C9H11+H]+H+;125.0594:[C7H6O2+2H]+H+;135.0439:[C8H8O2-H]+;136.0477:[C8H9O2-H]+;137.0972:[C8H12N2]+H+;149.0965:[C9H11N2+H]+H+;163.111:[C10H14N2]+H+;165.0893:[C10H13O2]+;175.0742:[C10H12N2O-H]+;177.0899:[C10H12N2O]+H+;181.1223:[C10H14NO2]+H+;191.1063:[C11H13NO2]+;192.1093:[C11H13NO2]+H+;195.1001:[C10H13N2O2+H]+H+;201.1621:[C14H16N+2H]+H+;209.117:[C11H16N2O2]+H+;210.1207:[C14H16N2-2H]+;239.117:[C16H19NO-2H]+;256.1256:[C16H20NO2-2H]+;265.1752:[C18H19N2+H]+H+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA LKECPCGNMHWOHY 374.4882868167462 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;117.0678_6.7;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;165.0893_7.1;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;195.1001_6.5;201.1621_4.9;209.117_314.3;210.1207_25.8;239.117_12.3;256.1256_49.4;265.1752_4.8;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 41 57 793 793_CNP0048340 0.8589645534638158
0.6696561444800077 InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24) 653.0;1939.0;1225.0;2649.0;1225.0;1631.0;1634.0;1674.0;1326.0;1326.0;1366.0;1569.0;808.0;1370.0;1470.0;1001.0;1717.0;1817.0;1101.0;1001.0;808.0;708.0;448.0;348.0;348.0 2 57.0697:[C]([C][C])[C];83.0491:[c]([C])c([c])[C][O];93.033:[c]1[c]c(n[c])nn1;97.0645:[c]([C])n([c]n[c])[n];107.0485:[c]1[c]c([n])n([c][C])n1;111.0438:[c]([C])c([c][n])C(=[N])[O];121.0279:c1([C])c([c]n[c]n1)[C][O];125.0594:[c]([C])c([c][n])C(=N[C])[O];135.0439:c1([C])c([c]n[c]n1)C(=[N])[O];136.0477:c1([C])c([c]n[c]n1)C(=[N])[O];137.0972:[C]1[C][C][N][C]([C][C])[C]1[C][N];165.0893:c1([C])c([c]nc([c])n1)C(=N[C])[O];173.0938:[c]1[c]c2n[c]c(c([C])n2n1)[C]=N[C];175.0742:[c][c]c1n[c]c(c([C])n1)C(=N[C])[O];177.0899:[c][c]c1n[c]c(c([C])n1)C(=N[C])[O];181.1223:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=[C][O];191.1063:[C]([C])[C][C]N=C(c1[c]n[c]nc1[C])[O];192.1093:[C]([C])[C][C]N=C(c1[c]n[c]nc1[C])[O];255.1224:[C]1[C][C][N][C][C]1[C]N=C(c2[c]nc3[c][c]nn3[c]2)[O];256.1256:[C]1[C][C][N][C][C]1[C]N=C(c2[c]nc3[c][c]nn3[c]2)[O];293.1741:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c]nc4[c][c]nn4[c]3;294.1764:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c]nc4[c][c]nn4[c]3;311.1852:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O];312.1888:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O];313.1922:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O] 327.20591042000007 CNP0105041 C18H25N5O 57.0697:[C4H8]+H+;83.0491:[C5H5O+H]+H+;93.033:[C4H3N3]+;97.0645:[C4H4N3+2H]+H+;107.0485:[C5H5N3]+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H5N2O]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C6H5N3O]+;136.0477:[C6H5N3O]+H+;137.0972:[C8H14N2-H]+;165.0893:[C8H8N3O+2H]+H+;173.0938:[C9H7N4+H]+H+;175.0742:[C9H9N3O]+;177.0899:[C9H9N3O+H]+H+;181.1223:[C10H17N2O]+;191.1063:[C10H12N3O]+H+;192.1093:[C10H12N3O+H]+H+;255.1224:[C13H14N5O-H]+;256.1256:[C13H14N5O]+;293.1741:[C17H20N5-H]+;294.1764:[C17H20N5]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA KGMGPLRUGHIQDW 361.62544098694167 57.0697_33.7;83.0491_38.2;93.033_5.7;97.0645_10.6;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;255.1224_505.1;256.1256_49.4;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 25 57 793 793_CNP0105041 0.8428428118292608
0.6618083409516868 InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3 1113.0;896.0;1201.0;1213.0;908.0;1101.0;1001.0;920.0;808.0;708.0;448.0;348.0;348.0 2 57.0697:[C][C][C][C];195.1001:[C]1[C][C]N2[C][C][C]([C]OC([C][O])=O)[C]12;210.1207:[C]1[C][C]([C]OC([C]([C]([C])[C])[O])=O)[C]([C])[N]1;238.1151:[C][C][C][C]OC([C]([C]([C])[C])[C]([C])OC([C])=O)=O;239.117:[C]1[C][C]N2[C][C][C]([C]OC([C]([C]([C])[O])[O])=O)[C]12;255.1224:[C]1[C][C]([C]OC([C]([C]([C])OC([C])=O)[O])=O)[C]([C])[N]1;256.1256:[C]1[C][C]([C]OC([C]([C]([C])OC([C])=O)[O])=O)[C]([C])[N]1;265.1752:[C]1[C][C]N2[C][C][C]([C]OC([C]([C]([C])[C])[C]([C])[O])=O)[C]12;293.1741:[C]1[C][C]N2[C][C][C]([C]OC([C]([C][C])[C]([C])OC([C])=O)=O)[C]12;294.1764:[C]1[C][C]N2[C][C][C]([C]OC([C]([C][C])[C]([C])OC([C])=O)=O)[C]12;311.1852:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12;312.1888:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12;313.1922:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12 327.204573028 CNP0277644 C17H29NO5 57.0697:[C4H7+H]+H+;195.1001:[C10H15NO3-2H]+;210.1207:[C11H18NO3-2H]+;238.1151:[C13H20O4-2H]+;239.117:[C12H19NO4-2H]+;255.1224:[C12H18NO5-H]+;256.1256:[C12H18NO5]+;265.1752:[C15H25NO3-2H]+;293.1741:[C16H24NO4-H]+;294.1764:[C16H24NO4]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA OPIPQZJQFXCYJD 357.3874967298758 57.0697_33.7;195.1001_6.5;210.1207_25.8;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;265.1752_4.8;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 13 57 793 793_CNP0277644 0.8328354476803357
0.633534186436216 InChI=1S/C18H25N5O/c1-19-16-10-9-13(12-20-16)17-21-18(24-22-17)15-8-5-11-23(15)14-6-3-2-4-7-14/h9-10,12,14-15H,2-8,11H2,1H3,(H,19,20) 696.0;2073.0;2137.0;1873.0;1001.0;1101.0;2473.0;1101.0;1058.0;853.0;753.0;2052.0;2152.0;2152.0;2116.0;1044.0;2003.0;1222.0;1101.0;1201.0;1101.0;1001.0;2246.0;1101.0;796.0;1855.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];83.0491:[c]([c][n])-c([n])[n];93.033:c([c])([c][n])-c([n])[n];107.0485:[c][c]c([c][n])-c([n])[n];109.0277:[c]([c][n])-c1n[c]on1;111.0438:[C]([C])[C]c1n[c]no1;112.0474:c([c])([c][n])-c([n])no;121.0279:[c][c]c([c])-c1n[c]on1;125.0594:[C]([C][C])[C]c1n[c]no1;135.0439:[C]1[C][C][N][C]1c2n[c]no2;136.0477:[C]1[C][C][N][C]1c2n[c]no2;137.0972:[C]([C])[C]N1[C][C][C][C]1[c][n];149.0965:[C]([C])[C]([C])N1[C][C][C][C]1[c][n];163.111:[C]([C])[C]([C][C])N1[C][C][C][C]1[c][n];164.1167:[C]([C])[C]([C][C])N1[C][C][C][C]1[c]o;165.0893:[C]1[C][C]N([C][C])[C]1c2n[c]no2;173.0938:[c]1[c]c([c]nc1=N[C])-c(n[c][C])[n];175.0742:[C]1[C][C][N][C]1c2nc(-c([c])[c])no2;177.0899:[C]1[C][C][C][C]([C]1)[N][C]c2n[c]no2;181.1223:[C]1[C][C][C][C]([C]1)[N][C]c2n[c]no2;191.1063:[C]1[C][C][C][C]([C]1)[N][C]([C])c2n[c]no2;192.1093:[C]1[C][C][C][C]([C]1)[N][C]([C])c2n[c]no2;239.117:[C]1[C][C]N([C])[C]1[c]nc(-c2[c][c]c(=N[C])n[c]2)[n];255.1224:[C]1[C][C]N([C][C])[C]1c2nc(-c3[c][c]c(=[N])n[c]3)no2;256.1256:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]c(=N[C])n[c]3)no2;294.1764:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c3[c][c]c(=[N])n[c]3)[n];311.1852:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3;312.1888:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3;313.1922:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3 327.20591042 CNP0016053 C18H25N5O 57.0697:[C4H8]+H+;83.0491:[C3H2N3+2H]+H+;93.033:[C4H3N3]+;107.0485:[C5H4N3]+H+;109.0277:[C4H2N3O]+H+;111.0438:[C5H5N2O+H]+H+;112.0474:[C4H3N3O+2H]+H+;121.0279:[C6H3N2O+H]+H+;125.0594:[C6H7N2O+H]+H+;135.0439:[C6H7N3O-2H]+;136.0477:[C6H7N3O-H]+;137.0972:[C8H12N2]+H+;149.0965:[C9H14N2-H]+;163.111:[C10H16N2-H]+;164.1167:[C10H16NO-2H]+;165.0893:[C8H10N3O]+H+;173.0938:[C9H8N4]+H+;175.0742:[C9H9N3O]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;239.117:[C13H15N5-2H]+;255.1224:[C13H14N5O-H]+;256.1256:[C13H15N5O-H]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA XNLRJOWZNSVXSG 342.1189836586942 57.0697_33.7;83.0491_38.2;93.033_5.7;107.0485_31.4;109.0277_32.6;111.0438_112.2;112.0474_11.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 29 57 793 793_CNP0016053 0.8297017713023815
1.0 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3 348.0;696.0;448.0;612.0;796.0;448.0;796.0;796.0;1244.0;1144.0;448.0;796.0;708.0;708.0;348.0;448.0;808.0;708.0;348.0;348.0;972.0;1256.0;808.0;696.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];85.1014:[C]([C])[C][C][C]=[C];95.0856:[C]([C])[C][C]=[C][C][C];109.1004:[C]([C])[C][C]=[C][C][C][C];123.0796:[C]([C])[C][C][C][C][C]=[C][O];127.0757:[C]([C])[C][C][C]=C([C]=O)[O];127.1481:[C]([C])[C][C][C]=[C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0267:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;167.0341:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];197.0775:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;235.1402:[C]([C])[C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;293.176:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;341.2367:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=[C][C]=O;359.2478:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;362.2816:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];363.28:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];391.2733:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O 418.308309824 CNP0261740 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H11+H]+H+;95.0856:[C7H12-H]+;109.1004:[C8H14-H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H9O2+H]+H+;127.1481:[C9H17+H]+H+;128.1514:[C9H18+H]+H+;149.0232:[C8H5O3]+;150.0267:[C8H5O3]+H+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H23O3]+;293.176:[C17H25O4]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA UEFNZITZGVWLFK 180.26400818935144 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 24 34 1695 1695_CNP0261740 0.9502206679937443
0.9353270485068588 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h10-11,21,28H,3-9,12-20H2,1-2H3 348.0;696.0;448.0;348.0;796.0;348.0;796.0;796.0;1244.0;1144.0;612.0;712.0;708.0;708.0;348.0;448.0;808.0;808.0;612.0;448.0;808.0;808.0;696.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][C]=[C];109.1004:[C]([C])[C][C][C][C][C]=[C];123.0796:[C]([C])[C][C][C][C][C]=[C][O];127.0757:[C]([C])[C][C][C]=C([C]=O)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0267:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];167.0341:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];197.0775:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];235.1402:[C]([C])[C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];275.1625:[C](=[C])[C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];293.176:[C]([C])[C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];307.1877:[C](=[C])[C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];331.2154:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];359.2478:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];362.2816:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;363.28:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;391.2733:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O] 418.308309824 CNP0258076 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H10-H]+;85.1014:[C6H13]+;95.0856:[C7H12-H]+;109.1004:[C8H14-H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H9O2+H]+H+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;149.0232:[C8H5O3]+;150.0267:[C8H5O3]+H+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H24O4]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA QMSKBZUESOBMOM 168.6058027317623 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 23 34 1695 1695_CNP0258076 0.8677963514876271
0.8722446716156723 InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 348.0;1967.0;448.0;348.0;348.0;708.0;796.0;360.0;360.0;720.0;820.0;920.0;908.0;360.0;460.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C][C][C][C]O[C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;359.2478:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C][C][C])=O;362.2816:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C][C][C])=O;363.28:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c]C(=O)O[C][C][C][C][C][C][C][C][C];391.2733:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C])=O 418.308309824 CNP0376016 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H23O3]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA DROMNWUQASBTFM 157.23432062724572 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0376016 0.7830732750321561
0.8634869370548818 InChI=1S/C26H42O4/c1-5-9-11-15-21(7-3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(8-4)16-12-10-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3 348.0;1967.0;448.0;348.0;696.0;708.0;796.0;360.0;360.0;720.0;820.0;920.0;908.0;360.0;460.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C]([C][C])[C]O[C]=O;127.1481:[C]([C])[C][C][C][C]([C][C])[C];128.1514:[C]([C])[C][C][C][C]([C][C])[C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C]([C][C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)[O])=O;307.1877:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;331.2154:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;359.2478:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C])=O;362.2816:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C])=O;363.28:[C]([C])[C][C][C][C]([C][C])[C]O[C]c([c])[c]C(=O)O[C][C]([C][C])[C][C][C][C][C];391.2733:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C][C]([C][C])[C][C][C])=O 418.308309824 CNP0143078 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H12]+H+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H23O3]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA SGKJLUZIKNCQOM 155.6556162926592 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0143078 0.7779013379663025
0.8580488591269948 InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 348.0;1967.0;448.0;348.0;348.0;708.0;796.0;348.0;348.0;720.0;820.0;920.0;908.0;708.0;448.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C][C][C][C]O[C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C])=O;331.2154:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C];359.2478:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C];362.2816:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C];363.28:[C]([C])[C][C][C][C][C][C][C][C]OC([c]c([c])[C]O[C][C][C][C][C][C][C][C])=O;391.2733:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C][C])=O 418.308309824 CNP0174112 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H22O3]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA LVAGMBHLXLZJKZ 154.67532656853226 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0174112 0.7746898457011488
0.8570535370609758 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3 348.0;348.0;1256.0;348.0;1451.0;1256.0;1256.0;808.0;1604.0;1056.0;348.0;348.0;1156.0;1504.0;1404.0;1768.0;1044.0;808.0;448.0;448.0;808.0;796.0;796.0;796.0;448.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]1=[C][C][C]=[C][C]1[C];95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[C]1=[C]C([C]=[C]C1([C])[O])=O;123.0796:[C](=[C])C1([C]=[C])[C][C][C]O1;127.0757:[C]([C])[C]1[C][C]([C][C]O1)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];145.0866:[C]([C])[C]1[C][C]([C][C](O1)[O])[O];149.0232:[C]1=[C]C([C]=[C][C]1O[C]([C])[O])=O;150.0267:[C]1=[C]C([C]=[C][C]1O[C]([C])[O])=O;197.0775:[C](=[C][C]=O)C1([C])[C][C]C([C][C][O])([O])O1;235.1402:[C]([C])[C]1[C][C]([C]C2([C][C]C([C]=[C])([C]=[C])O2)O1)[O];275.1625:[C]([C])[C][C][C]1[C][C][C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1;293.176:[C]([C])[C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O];307.1877:[C]([C])[C][C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O];331.2154:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C][C]([C]=[C])O2)O1)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O] 418.30830982399993 CNP0182183 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H11-2H]+;85.1014:[C6H13]+;91.055:[C7H6]+H+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;121.0284:[C7H6O2-H]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H11O2]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;145.0866:[C7H11O3+H]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H19O3]+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA UAFRNLHPKTXIOW 154.49590582347236 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 25 34 1695 1695_CNP0182183 0.8019216008298948
0.843321055674575 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-18-23(28)19-26(30-24)20-25(29-21-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3 348.0;348.0;1256.0;348.0;1451.0;1256.0;1256.0;796.0;1604.0;1044.0;348.0;348.0;1156.0;1868.0;1768.0;1768.0;1044.0;808.0;448.0;448.0;808.0;796.0;796.0;796.0;448.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]1=[C][C][C]=[C][C]1[C];95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[C]1=[C]C([C]=[C][C]1O[C])=O;123.0796:[C](=[C])C1([C]=[C])[C][C][C]O1;127.0757:[C]([C])[C]1[C][C]([C][C]O1)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];145.0866:[C]1([C][C]([C])O[C]([C]1)[C][O])[O];149.0232:[C](=[C][C]=O)C1([C])[C][C]([C]O1)[O];150.0267:[C](=[C][C]=O)C1([C])[C][C]([C]O1)[O];197.0775:[C](=[C][C]=O)C1([C])[C]C([C][C][O])([C]O1)[O];235.1402:[C]([C])[C]1[C][C]([C]C2([C]C([C]=[C])([C]=[C])O[C]2)O1)[O];275.1625:[C]([C])[C][C][C]1[C][C][C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1;293.176:[C]([C])[C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O];307.1877:[C]([C])[C][C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O];331.2154:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C]C2([C]=[C]C([C]=[C]2)=O)O[C]1;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C]C2([C]=[C]C([C]=[C]2)=O)O[C]1;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C]([C]=[C])O[C]2)O1)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O] 418.30830982399993 CNP0372200 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H11-2H]+;85.1014:[C6H13]+;91.055:[C7H6]+H+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;121.0284:[C7H6O2-H]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H11O2]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;145.0866:[C7H11O3+H]+H+;149.0232:[C8H7O3-2H]+;150.0267:[C8H7O3-H]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H19O3]+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA PQIGSVPFTWKKNS 152.0204336863741 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 25 34 1695 1695_CNP0372200 0.8169421344445154
0.8214721104665146 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(29-2)22-25(23)27/h17-20,22,27H,3-16,21H2,1-2H3 348.0;1224.0;448.0;348.0;348.0;972.0;1772.0;696.0;348.0;348.0;1684.0;1584.0;1584.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])c([c]c1[O])[O];123.0796:[c]([c][c][C]=[C])c([c])O[C];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c][c]c([C]=[C]C(=O)[O])c([c])[O];150.0267:[c][c]c([C]=[C]C(=O)[O])c([c])[O];167.0341:[C](=[C][c]c([c][c]O[C])[O])C(=O)[O];197.0775:[C](=[C][c]c([c][c]O[C])[O])C(=O)O[C][C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c([c]c1[O])O[C];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;293.176:[C]([C])[C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c([c])c([c])[O])=O;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c([c])c([c])[O])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O 418.30830982399993 CNP0246605 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H5O2]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA MCCOHOMYYHZPDM 148.0818552484596 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0246605 0.8072920131806278
0.8214721104665146 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3 348.0;1224.0;448.0;348.0;348.0;972.0;1772.0;696.0;348.0;348.0;1684.0;1584.0;1584.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];123.0796:[c][c]c([C]=[C])[c][c]O[C];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0267:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];167.0341:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];197.0775:[C](=[C][c][c]c([c][O])O[C])C(=O)O[C][C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;293.176:[C]([C])[C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c][c][O])=O;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c]O[C])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O 418.30830982399993 CNP0286627 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H5O2]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA ZISDTRGMDDVTKY 148.0818552484596 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0286627 0.8582689958939456
0.8171726072943064 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(29)20-18-23-17-19-24(27)25(28)22-23/h17-20,22,27-28H,2-16,21H2,1H3 348.0;1224.0;448.0;348.0;348.0;712.0;696.0;348.0;348.0;1684.0;1584.0;1572.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0267:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;167.0341:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];197.0775:[C]([C])[C]OC([C]=[C][c][c]c([c][O])[O])=O;235.1402:[C]([C])[C][C][C]O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;293.176:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c][O])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 418.30830982399993 CNP0216958 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H6O2-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA XMHXYEHEFCWYMP 147.3068095734145 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0216958 0.8444921764682234
0.7983568005950633 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)30-21-16-17-23-19-20-24(27)25(22-23)29-2/h16-17,19-20,22,27H,3-15,18,21H2,1-2H3 348.0;1224.0;448.0;348.0;1784.0;348.0;1584.0;972.0;1684.0;696.0;348.0;348.0;1772.0;1672.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C](=[C][C])c([c])[c];85.1014:[C]([C])[C][C][C][C];91.055:[C](=[C][C])c([c][c])[c];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];123.0796:[C](=[C][C])c([c])[c][c]O[C];127.0757:[C]([C])[C]C(=O)O[C][C]=[C];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C](=[C][C]O[C]=O)[c][c][c][c][O];150.0267:[C](=[C][C]O[C]=O)[c][c][c][c][O];197.0775:[C](=[C][C]OC([C])=O)[c][c]c([c][O])O[C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1625:[C]([C])[C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];293.176:[C]([C])[C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];307.1877:[C]([C])[C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];331.2154:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C][c][c][c][c][O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C][c][c][c]O[C];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O] 418.308309824 CNP0182300 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H6+2H]+H+;85.1014:[C6H13]+;91.055:[C7H7]+;121.0284:[C7H5O2]+;123.0796:[C8H9O+H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H7O3-2H]+;150.0267:[C8H7O3-H]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA YIBOXUZUHGOJRD 143.9149968404929 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0182300 0.8330815664916676
0.745330931442276 InChI=1S/C26H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-25(29-22(3)27)21(2)26(20-24)30-23(4)28/h19-20H,5-18H2,1-4H3 348.0;908.0;448.0;348.0;1572.0;348.0;1572.0;1572.0;1772.0;1772.0;348.0;348.0;1784.0;1572.0;1324.0;708.0;808.0;448.0;448.0;808.0;808.0;808.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][c][c];85.1014:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][c][c];109.1004:[C]([C])[C][C][C][C][c][c];121.0284:C([C])(=O)O[c][c]c([C])[c];127.0757:[C]([C])[c][c][c]OC([C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];150.0267:c([C])(c([c])[O])c([c])OC([C])=O;167.0341:C([C])(=O)Oc([c])[c][c]OC([C])=O;197.0775:c([C])(c([c])OC([C])=O)c([c])OC([C])=O;235.1402:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];275.1625:[C]([C])[C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];293.176:[C]([C])[C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O;307.1877:[C]([C])[C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O 418.308309824 CNP0230212 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H9]+;85.1014:[C6H13]+;95.0856:[C7H11]+;109.1004:[C8H13]+;121.0284:[C7H7O2-2H]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;150.0267:[C8H8O3-2H]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H18O3]+H+;275.1625:[C17H24O3-H]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H32O3-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA JOIGCDBDIQOQSW 134.3563411292874 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0230212 0.6669234748522436
0.6570733110142308 InChI=1S/C26H42O4/c1-3-4-9-17-24(28)18-13-7-5-6-12-16-23(25(21(2)27)26(29)30)20-19-22-14-10-8-11-15-22/h8,10-11,13-15,18,21,23-25,27-28H,3-7,9,12,16-17,19-20H2,1-2H3,(H,29,30) 348.0;1684.0;448.0;348.0;796.0;896.0;348.0;796.0;708.0;696.0;348.0;796.0;1772.0;1672.0;696.0;896.0;348.0;696.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C][C][C]=[C])[C];85.1014:[C]([C][C][C]=[C])[C];91.055:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C][C][C]=[C])[C][C];109.1004:[C]([C])[C][C][C][C][C]=[C];145.0866:[C]([C])[C][C]([C]([C])[O])C(=O)[O];235.1402:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C]([C]([C])[O])C(=O)[O];275.1625:[C]([C][C])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C][O])C(=O)[O];293.176:[C]([C][C][C]=[C][C][O])[C][C][C]([C][C][c][c])[C]([C]([C])[O])C(=O)[O];307.1877:[C]([C][C][C]=[C][C][O])[C][C][C]([C][C][c][c][c])[C]([C]([C])[O])C(=O)[O];331.2154:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O];341.2367:[C]([C][C][C]=[C][C]([C][C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]([C])[O];341.2672:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C]([C][C])[C]([C]([C])[O])C(=O)[O])[O];359.2478:[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O])[O];362.2816:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C]([C])[O])[C][O];363.28:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C]([C][C][c][c][c])[C]([C][C])C(=O)[O])[O];391.2733:[C]([C][C][C]=[C][C]([C][C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C]([C])[O])C(=O)[O] 418.30830982399993 CNP0416759 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H7]+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;145.0866:[C7H12O3]+H+;235.1402:[C14H19O3]+;275.1625:[C17H24O3-H]+;293.176:[C17H27O4-2H]+;307.1877:[C18H28O4-H]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA RNNFUQMZRJKOML 118.44666871767356 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;145.0866_19.5;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0416759 0.6926291930889218
0.6415466534885025 InChI=1S/C26H42O4/c1-17(2)29-24-15-20(16-28-19(4)27)22(30-24)11-10-21-18(3)9-12-23-25(5,6)13-8-14-26(21,23)7/h16-17,21-24H,3,8-15H2,1-2,4-7H3 696.0;908.0;696.0;696.0;1044.0;696.0;1044.0;1044.0;960.0;1492.0;1168.0;908.0;796.0;1056.0;1056.0;796.0;1156.0;808.0;1280.0;360.0;808.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C]C(=[C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C][C][C]C(=[C])[C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C]([C])([C])O[C]1[C][C][C]O1;127.1481:[C]([C])[C]C([C])([C])[C][C][C];145.0866:[C]([C])([C])O[C]([C][C]=[C][O])[O];173.0796:C([C])(=O)O[C]=C1[C][C]([O])O[C]1[C];197.0775:[C]([C])O[C]1[C]C(=[C]OC([C])=O)[C]([C])O1;235.1402:[C]([C][C]C(=[C])[C][C])[C]1C([C][C]O1)=[C]OC([C])=O;275.1625:[C]([C][C]1C(=[C])[C][C][C][C]1[C])[C]2C([C][C]O2)=[C]OC([C])=O;293.176:[C]([C][C]C(=[C])[C][C])[C]1C([C][C](O[C]([C])[C])O1)=[C]OC([C])=O;307.1877:[C]([C][C]1C(=[C])[C][C][C]C1([C])[C])[C]2C([C][C]([O])O2)=[C]OC([C])=O;331.2154:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]([C]=[C]OC([C])=O)[O];341.2367:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]C([C][C])=[C]OC([C])=O;359.2478:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C]O3)=[C]OC([C])=O;362.2816:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C](O[C][C])O3)=[C][O];363.28:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C](O[C][C])O3)=[C][O];391.2733:[C]([C][C]1C(=[C])[C][C][C](C([C])([C])[C])[C]1[C])[C]2C([C][C](O[C]([C])[C])O2)=[C]OC([C])=O 418.308309824 CNP0292472 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;85.1014:[C6H12]+H+;95.0856:[C7H11]+;109.1004:[C8H13]+;127.0757:[C7H11O2]+;127.1481:[C9H17+H]+H+;145.0866:[C7H11O3+H]+H+;173.0796:[C8H10O4+2H]+H+;197.0775:[C10H14O4-H]+;235.1402:[C14H19O3]+;275.1625:[C17H23O3]+;293.176:[C17H26O4-H]+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H32O3-H]+;341.2367:[C23H35O2-2H]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA XMYJMCJXUWUUNU 115.64777119830242 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0292472 0.6528214254178009
0.5945731414867899 InChI=1S/C26H42O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h6-7,15-18,20-23,27-29H,8-14H2,1-5H3 612.0;1392.0;448.0;696.0;796.0;896.0;1256.0;1044.0;796.0;1244.0;1156.0;1044.0;796.0;796.0;796.0;696.0;696.0;1044.0;696.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]=[C][C]([C])[C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C](=[C][C][C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];121.0284:[C]1=[C][C]([C][C]([C])C1=O)[O];123.0796:[C]1[C][C][C][C]([C][O])[C]1[C];127.0757:[C]1[C][C]([C][C]([C][O])[C]1)[O];235.1402:[C]([C])[C]C1=[C][C]([C]2[C][C]([C][C]C2([C])C1=O)[O])[O];275.1625:[C]1[C][C][C]([C])[C]1C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O];293.176:[C]1[C][C]([C][C]2[C]([C]=C([C]([C])[C]([C])[C][C][O])C(C12[C])=O)[O])[O];307.1877:[C]1[C][C][C]([C][C][O])[C]1C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O];331.2154:[C](=[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])[C]1[C];341.2367:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C])C2=O)[O])C1([C])[C];359.2478:[C](=[C][C][C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])[C]1[C];362.2816:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]C([C])([C])C2=O)[O])C1([C])[C][C][O];363.28:[C](=[C][C]([C])[C])[C]([C])[C]([C])C([C])([C][C][O])[C]([C])[C]=[C][C]([C][C][C]([C][C])[O])[O];391.2733:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C][C][O])[C]([C])C2=O)[O])C1([C])[C][C][O] 418.30830982399993 CNP0149211 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;121.0284:[C7H7O2-2H]+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H39O3]+;391.2733:[C24H38O4]+H+ UHFFFAOYSA ACZCILMNXPHLSP 107.1801376461431 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0149211 0.9895683893445407
0.5922121083704214 InChI=1S/C26H42O4/c1-15(28)22-16(14-27)26(6)20(12-17(22)29)25(5)11-8-18-23(2,3)9-7-10-24(18,4)19(25)13-21(26)30/h14,16-22,29-30H,7-13H2,1-6H3 696.0;696.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1256.0;1492.0;1044.0;1244.0;1156.0;796.0;1392.0;1056.0;1256.0;796.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:C([C])([C]([C][C]=O)[C][C])=O;127.1481:[C]([C][C])C([C])([C])[C][C][C];197.0775:[C]1([C]=O)[C]([C]=O)[C]([C][C]C1([C])[C][O])[O];235.1402:C([C])([C]1[C]C2([C])[C]([C][C]1[O])[C]([C])[C][C][C]2[O])=O;275.1625:[C]([C])C1([C])[C][C][C](C2([C])[C]([C]=O)[C](C([C])=O)[C][C][C]12)[O];293.176:[C]([C])C1([C])[C][C][C](C2([C])[C]([C]=O)[C](C([C])=O)[C]([C][C]12)[O])[O];307.1877:C([C])([C]1[C]([C]=O)C2([C])[C]([C][C]1[O])[C]([C])[C]([C][C]2[O])[C]([C])[C])=O;331.2154:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C]=O)[C](C([C])=O)[C][C][C]3C12[C])[O];341.2367:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C])[O])C1([C])[C];359.2478:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C4([C])[C]([C]=O)[C][C]([C][C]34)[O])[O])[C]1[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C][O])[O])C1([C])[C];363.28:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C][O])[O])C1([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C](C3([C])[C]([C]=O)[C](C([C])=O)[C]([C][C]3C12[C])[O])[O] 418.30830982399993 CNP0214932 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;197.0775:[C10H13O4]+;235.1402:[C14H21O3-2H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA GQEUTUBASUQEIX 106.75452835311872 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0214932 0.735920100318856
0.5907691699645317 InChI=1S/C26H42O4/c1-15(2)6-7-16(3)18-8-9-19-23(18,4)12-11-20-24(5)13-10-17(27)14-25(24,29)21(28)22-26(19,20)30-22/h6,16-22,27-29H,7-14H2,1-5H3 448.0;1492.0;448.0;696.0;796.0;896.0;1044.0;796.0;796.0;1144.0;1392.0;1044.0;1492.0;1156.0;796.0;696.0;708.0;1056.0;796.0;796.0 2 57.0689:C([C])([C])=[C];71.0856:[C][C]=C([C])[C];81.0695:[C]([C]=[C][C])[C][C];85.1014:[C]([C]=[C][C])[C][C];95.0856:[C]([C]=[C][C])[C]([C])[C];109.1004:[C]([C]=C([C])[C])[C]([C])[C];127.0757:[C]1[C][C]([C][C]([C]1[C])[O])[O];145.0866:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];173.0796:[C][C][C]([C][C]([C]([C]1[C]O1)[O])[O])[O];197.0775:[C]1[C][C]([C]C2([C]([C]3[C]([C][C]12)O3)[O])[O])[O];235.1402:[C]1[C][C]2C([C])([C])C([C])([C]([C]3C2([C][C]1[C])O3)[O])[O];275.1625:[C]1[C][C]2C3([C])[C][C][C][C]C3([C]([C]4C2([C]([C])[C]1[C])O4)[O])[O];293.176:[C]1[C][C]2C3([C])[C][C][C]([C]C3([C]([C]4C2([C]([C])[C]1[C])O4)[O])[O])[O];307.1877:[C]1[C][C][C]2[C][C][C]3C4([C])[C][C][C]([C]C4([C]([C]5C3([C]12)O5)[O])[O])[O];331.2154:[C]1[C][C]([C][C])C2([C])[C][C][C]3C4([C])[C][C][C][C]C4([C]([C]5C3([C]12)O5)[O])[O];341.2367:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3[C]([C])C([C])([C][C]4C23O4)[O];359.2478:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C])[C]([C]([C]4C23O4)[O])[O];362.2816:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C])[C]([C]([C]4C23O4)[O])[O];363.28:[C]([C]=C([C])[C])[C]([C])[C]([C][C])[C]([C])[C][C][C]C1([C])[C][C][C]([C]C1([C][O])[O])[O];391.2733:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3[C]([C])C([C][C][O])([C]([C]4C23O4)[O])[O] 418.30830982399993 CNP0427627 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H11O3+H]+H+;173.0796:[C8H12O4]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BPXJHZMYKNNZBD 106.49441849250267 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0427627 0.9045179214250259
0.5794757179375887 InChI=1S/C26H42O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-22,27-28,30H,8-14H2,1-5H3 612.0;1144.0;448.0;696.0;796.0;896.0;1044.0;796.0;1056.0;696.0;696.0;1044.0;1156.0;796.0;696.0;708.0;1156.0;796.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]=[C][C]([C])[C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];95.0856:[C](=[C][C][C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];127.0757:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];145.0866:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0796:[C]1([C][C]([C]([C])C([C]1)([C]=O)[O])[O])[O];197.0775:[C]1([C][C]([C]2[C][C][C]C(C2([C]1)[O])=O)[O])[O];275.1625:[C]1[C][C]2[C]([C]C(C3([C][C][C][C](C23[C])[O])[O])=O)[C]([C])[C]1[C];293.176:[C]1[C][C]2[C]([C]C(C3([C][C]([C][C](C23[C])[O])[O])[O])=O)[C]([C])[C]1[C];307.1877:[C]1[C][C][C]2[C][C][C]3[C]([C]C(C4([C][C]([C][C](C34[C])[O])[O])[O])=O)[C]12;331.2154:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C(C4([C][C][C][C](C34[C])[O])[O])=O)[C]12;341.2367:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C])[O])=O;359.2478:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C][O])[O])=O;362.2816:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C][O])[O])=O;363.28:[C](=[C][C][C])[C]([C])[C]1[C][C][C]2[C][C]([C][C]C12[C])C3([C])[C]([C][C]([C][C]3[O])[O])[O];391.2733:[C](=[C][C]([C])[C])[C]([C])[C]C1([C])[C][C][C]2[C]([C]C(C3([C][C]([C][C](C23[C])[O])[O])[O])=O)[C]1 418.30830982399993 CNP0177768 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;127.0757:[C7H10O2]+H+;145.0866:[C7H12O3]+H+;173.0796:[C8H12O4]+H+;197.0775:[C10H13O4]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H31O3]+;341.2367:[C23H34O2-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA AJBRSFMZZWORQQ 104.4586155638318 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;145.0866_19.5;173.0796_9.7;197.0775_11.7;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0177768 0.9416900825120158
0.5750756498413906 InChI=1S/C26H42O4/c1-23(2)11-7-12-24(3)16(23)10-13-25(4)17-9-8-15-20(21(28)30-22(15)29-6)26(17,5)19(27)14-18(24)25/h8,16-22,27-28H,7,9-14H2,1-6H3 696.0;1492.0;696.0;696.0;1492.0;696.0;1492.0;1492.0;1044.0;1256.0;1492.0;1856.0;1492.0;1044.0;1056.0;1156.0;796.0;1392.0;1056.0;1056.0;1044.0;1244.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];91.055:[C]1[C]=[C][C][C]([C])[C]1;95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C][C]=C1[C][C]O[C]1O[C];127.1481:[C]([C][C])C([C])([C])[C][C][C];145.0866:[C]1([C][C](O[C])O[C]1[O])[C][C];173.0796:[C]([C])([C]([C])[C][C]([O])O[C]O[C])[O];197.0775:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C]1)[C][O];235.1402:[C]1[C]=C2[C]([C]([O])O[C]2)C3([C])[C]1[C]([C])[C][C][C]3[O];275.1625:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C([C])([C][C])[C][C][C]3;293.176:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C([C])([C][C])[C][C][C]3[O];307.1877:C1(=[C])[C]([C]([O])O[C]1O[C])C2([C])[C]([C])[C]([C])[C]([C][C]2[O])[C]([C])[C];331.2154:[C]1[C]=C2[C]([C]([O])O[C]2)C3([C])[C]1C4([C])[C][C][C]C([C])([C][C])[C]4[C][C]3[O];341.2367:[C]1[C]=C2[C]([C]([O])O[C]2)[C]([C])[C]1C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3;359.2478:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C])[C]1C3([C])[C][C][C]4[C]([C])[C][C][C]C4([C])[C]3;362.2816:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C])[C]1C3([C])[C][C][C]4[C]([C])[C][C][C]C4([C])[C]3;363.28:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C]([C])[C]([C])[C]2C(=[C])[C](O[C])O[C]2[O])C1([C])[C];391.2733:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C4([C])[C][C][C](C([C])([C])[C])[C]([C])[C]4[C][C]3[O] 418.30830982399993 CNP0434403 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;145.0866:[C7H10O3+2H]+H+;173.0796:[C8H14O4-H]+;197.0775:[C10H13O4]+;235.1402:[C14H18O3]+H+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA TZSQELDBBODMCT 103.66544165250504 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0434403 0.7303241399205086
0.5709767779356991 InChI=1S/C22H38N6O2/c1-30-14-13-27(16-20-5-4-12-26-11-3-2-6-21(20)26)22(29)19-9-7-18(8-10-19)15-28-17-23-24-25-28/h17-21H,2-16H2,1H3 653.0;1022.0;653.0;1058.0;796.0;896.0;753.0;710.0;665.0;1056.0;696.0;696.0;958.0;1248.0;305.0;1122.0 2 57.0689:[C]([C][C])[C];71.0856:[C]([C][C])[C][C];81.0695:[C]1[C][C][C][C][C]1;85.1014:[C]1[C][C][C][C][C]1;95.0856:[C]1[C][C]([C][C][C]1)[C];123.0796:[C]1[C][C]([C][C][C]1[C]=O)[C];235.1402:[C]1[C][C]([C][C][C]1C([N][C][C])=O)[C]n2[c]nnn2;275.1625:[C]1[C][C]([C][C][C]1C(N([C][C])[C][C][C])=O)[C]n2[c]nnn2;293.176:[C]1[C][C]([C][C][C]1C(N([C][C]O[C])[C][C])=O)[C]n2[c]nnn2;307.1877:[C]1[C][C]([C][C][C]1C(N([C][C]O[C])[C][C][C])=O)[C]n2[c]nnn2;331.2154:[C]1[C][C][N][C]([C][C])[C]1[C][N]C([C]2[C][C][C]([C][C]2)[C]n3[c]nnn3)=O;341.2367:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]3[C][C][C]([C][C]3)[C]n4[c]nnn4;359.2478:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C]3[C][C][C]([C][C]3)[C]n4[c]nnn4)=O;362.2816:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][C]([C][C]3)[C][n])=O;363.28:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][C]([C][C]3)[C][n])=O;391.2733:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])C([C]2[C][C][C]([C][C]2)[C]n3[c]nnn3)=O 418.3056244560001 CNP0396203 C22H38N6O2 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H12-H]+;123.0796:[C8H12O-H]+;235.1402:[C11H16N5O]+H+;275.1625:[C14H21N5O]+;293.176:[C14H23N5O2]+;307.1877:[C15H25N5O2]+;331.2154:[C17H27N6O]+;341.2367:[C19H31N6-2H]+;359.2478:[C19H31N6O]+;362.2816:[C21H37N3O2-H]+;363.28:[C21H37N3O2]+;391.2733:[C20H34N6O2]+H+ UHFFFAOYSA WSHZHCSWFTULAL 102.92656257373037 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;123.0796_11.5;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0396203 0.5475963933971429
0.5679287035754614 InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3 348.0;448.0;348.0;696.0;612.0;796.0;696.0;696.0;972.0;348.0;908.0;808.0;708.0;696.0;348.0;808.0;808.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C][C]=[C])=[C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]([C][C]=[C][C]=[C])=[C];95.0856:[C]([C][C]=[C])=[C][C][C];109.1004:[C]([C][C]=[C])=[C][C][C][C];123.0796:[C]([C][C])=[C][C][C][C][C]=O;127.0757:[C](=[C])[C][C][C]C(=O)O[C];127.1481:[C]([C])[C][C][C][C]=[C][C][C];235.1402:[C]([C][C]=[C][C]=[C][C]([C])[O])=[C][C][C][C]C(=O)O[C];275.1625:[C]([C][C]=[C][C]=[C][C]OC([C][C]([C])[C])=O)=[C][C][C][C][C]=O;293.176:[C]([C][C]=[C][C]=[C][C]OC([C][C][C])=O)=[C][C][C][C]C(=O)O[C];307.1877:[C]([C][C]=[C][C]=[C][C]OC([C][C]([C])[C])=O)=[C][C][C][C]C(=O)O[C];331.2154:[C]([C][C]=[C][C]=[C][C]([C][C]=[C][C])OC([C][C]([C])[C])=O)=[C][C][C][C][C]=O;359.2478:[C]([C])[C][C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C][C]=O)OC([C][C]([C])[C])=O;362.2816:[C]([C])[C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C][C]O[C])OC([C][C]([C])[C])=O;391.2733:[C]([C])[C][C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C])OC([C][C]([C])[C])=O 418.308309824 CNP0131259 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H8]+H+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H10O]+H+;127.0757:[C7H11O2]+;127.1481:[C9H16+2H]+H+;235.1402:[C14H20O3-H]+;275.1625:[C17H23O3]+;293.176:[C17H24O4]+H+;307.1877:[C18H27O4]+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H35O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA OKHPUUNJBPCHEJ 102.37710447229472 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;391.2733_10.5 18 34 1695 1695_CNP0131259 0.6095441626804499
0.5345320464537439 InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-18,20-22,27,29H,7-13H2,1-6H3 696.0;1144.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1492.0;1056.0;1492.0;696.0;1044.0;1492.0;1156.0;796.0;1392.0;1056.0;1044.0;1044.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]1([C])[C]([C][C])[C][C]([O])O1;127.1481:[C]([C][C])C([C])([C])[C][C][C];145.0866:[C]1([C])[C]([C]([C])[O])[C][C]([O])O1;197.0775:[C]1([C][C]C([C])([C]=O)[C]2[C]1[C]O[C]2[O])[O];235.1402:[C]1([C])[C][C]([C]([O])O1)C2([C])[C]([C])[C]([C])[C][C]C2=O;275.1625:[C]([C])C1([C])[C][C]C(C2([C])[C]1[C][C][C]3[C]([C])O[C]([C]32)[O])=O;293.176:[C]([C])C1([C])[C][C]C(C2([C])[C]1[C][C]([C]3[C]([C])O[C]([C]32)[O])[O])=O;307.1877:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C]C(C3([C])[C]2[C]([O])O1)=O)[C]([C])[C])[O];331.2154:[C]1[C][C]C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]4[C]([C])O[C]([C]43)[O])C12[C])=O;359.2478:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C]C(C([C])([C]3)[C]4[C][C]O[C]4[O])=O)C1([C])[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]O[C]([C]4[C]3[C])[O])[O])C1([C])[C];363.28:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]O[C]([C]4[C]3[C])[O])[O])C1([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C]C(C3([C])[C]([C][C]([C]4[C]([C])O[C]([C]43)[O])[O])C12[C])=O 418.30830982399993 CNP0427420 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H17+H]+H+;145.0866:[C7H12O3]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;359.2478:[C23H35O3]+;362.2816:[C23H37O3]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BELLAZXMZVYXDG 96.35688919940849 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;145.0866_19.5;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0427420 0.728156129883492
0.5330525728235351 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(28)23-27/h3-4,6-7,9-10,12-13,15-16,25,27-28H,2,5,8,11,14,17-24H2,1H3 448.0;1555.0;448.0;448.0;696.0;696.0;1160.0;348.0;348.0;1172.0;796.0;896.0;796.0;896.0;896.0;696.0;796.0;796.0;1455.0 2 57.0689:[C]([C])[C]=[C];71.0856:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];91.055:[C](=[C])[C][C]=[C][C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];109.1004:[C]([C])[C]=[C][C][C]=[C][C];123.0796:[C]([C])[C][C][C][C][C][C]=O;127.0757:[C]([C])[C][C][C]C(=O)O[C];127.1481:[C]([C])=[C][C][C][C][C][C][C];145.0866:[C]([C])[C][C]C(=O)O[C][C][O];235.1402:[C](=[C])[C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];275.1625:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];331.2154:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];341.2367:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C];359.2478:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];362.2816:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O];363.28:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O];391.2733:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O] 418.308309824 CNP0322322 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H8]+H+;85.1014:[C6H12]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H16+2H]+H+;145.0866:[C7H11O3+H]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H34O2-H]+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA MSVZLBKCXDIACH 96.09019335281658 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0322322 0.6926533923110134
0.5027416303437003 InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-21,27-28H,7-13H2,1-6H3 696.0;1492.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1256.0;1492.0;1044.0;1492.0;1156.0;796.0;1392.0;1056.0;1044.0;1244.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C]1([C])[C]([C][C])[C]C(=O)O1;127.1481:[C]([C][C])C([C])([C])[C][C][C];197.0775:[C]1([C][C]C([C])([C][O])[C]2[C]1[C]OC2=O)[O];235.1402:[C]1([C])[C][C](C(=O)O1)C2([C])[C]([C])[C]([C])[C][C][C]2[O];275.1625:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C][C]3[C]([C])OC([C]32)=O)[O];293.176:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C]([C]3[C]([C])OC([C]32)=O)[O])[O];307.1877:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C][C](C3([C])[C]2C(=O)O1)[O])[C]([C])[C])[O];331.2154:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C][C][C]4[C]([C])OC([C]43)=O)C12[C])[O];359.2478:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]OC([C]4[C]3[C])=O)[O])C1([C])[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]OC([C]4[C]3[C])=O)[O])C1([C])[C];363.28:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C][C](C([C])([C]2)[C]C(=O)O[C][C])[O])C([C])([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C](C3([C])[C]([C][C]([C]4[C]([C])OC([C]43)=O)[O])C12[C])[O] 418.30830982399993 CNP0226753 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BOVSVCDCMFPWKD 90.6262213694047 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 18 34 1695 1695_CNP0226753 0.7153838715269857
0.4678122746942565 InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3 696.0;1156.0;896.0;696.0;1572.0;696.0;348.0;1572.0;1572.0;1256.0;696.0;796.0;1056.0;348.0;348.0;1044.0;1056.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][c][c];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c][c][c]c([C])[c]1;95.0856:[C]([C])[C][C][C][c][c];109.1004:[C]([C])[C][C][C][C][c][c];127.0757:[C]([C])C([C])([C][C]([C])[O])[O];127.1481:[C]([C][C][C])[C][C][C][C][C];128.1514:[C]([C][C][C])[C][C][C][C][C];145.0866:C([C])([C])([C]C([C])([C][O])[O])[O];173.0796:[C]1([C]C(=O)OC1([C])[C][C]([C])[O])[O];341.2672:[C]([C][C][C][C][C][C])[C][C][C][C][C]C([C])([C]C1([C])[C]([C]C(=O)O1)[O])[O];359.2478:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C][C]([C])O[C]=O)[O];362.2816:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C]C([C])([C][O])[O])[O];363.28:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C]C([C])([C][O])[O])[O];391.2733:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C][C]2[C]([C]C(=O)O2)[O])[O] 418.30830982399993 CNP0191252 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H11]+;109.1004:[C8H13]+;127.0757:[C7H13O2-2H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;145.0866:[C7H13O3]+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H35O3]+;362.2816:[C23H37O3]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H36O4+2H]+H+ UHFFFAOYSA APUHCCTYZGXKTG 84.32971571656459 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0191252 0.5578968707635237
0.4552447197845582 InChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3 896.0;1492.0;696.0;1508.0;796.0;896.0;1256.0;708.0;1044.0;1156.0;1044.0;1244.0;960.0;708.0;348.0;796.0 2 57.0689:[C](=[C])[C][C];71.0856:[C]([C])([C])[C][C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C](=[C][C]([C])[C])[C][C];109.1004:[C](=[C][C][C])[C]([C])[C][C];123.0796:[C]1[C][C][C][C]([C][O])[C]1[C];127.0757:[C]1[C][C]([C][C]([C][O])[C]1)[O];275.1625:[C]1[C][C]2C([C][C]([C]([C][C][O])[C]2[C])[O])=C3[C]([C][C]C13[C])[O];331.2154:[C]1[C][C]([C][C]2[C]([C]C=3[C]([C][C]C4([C])[C]([C][C](C34)[O])[C][C])C12[C])[O])[O];341.2367:[C](=[C])[C]([C])[C]1[C][C](C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[O];359.2478:[C](=[C])[C]([C])[C]1[C][C](C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O];362.2816:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C2=C3[C][C]([C]C([C])([C])[C]3[C][C]C12[C])[O])[O];363.28:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C(=C([C][C][O])[C]([C])[C]([C])[C][C])C1([C])[C])[O];391.2733:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C2=C3[C][C]([C]([C][C][O])[C]([C])[C]3[C][C]C12[C])[O])[O] 418.308309824 CNP0312985 C26H42O4 57.0689:[C4H6+2H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA ZAZQQOOBLLITLN 82.06423789540261 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0312985 1.0
0.4534442224293321 InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3 696.0;808.0;696.0;720.0;1044.0;1492.0;1044.0;1044.0;808.0;612.0;360.0;708.0;348.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C][C][C]([C])[C];81.0695:[C]1[C][C][C]([C])[C]1;91.055:[C]([C][C])[C]=[C][C]=[C];95.0856:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;123.0796:C1(=[C])C(=[C])[C][C][C][C]1[O];127.0757:C1(=[C])[C][C][C]([C][C]1[O])[O];331.2154:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O])[C]([C])[O];341.2367:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C][C][C](C3=[C])[O])[C]([C])O[C][C];359.2478:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O])[C]([C])O[C][C];362.2816:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C][C][C]([C])[O])[C]([C])O[C][C]C([C])([C])[O];363.28:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C][C][C]([C])[O])[C]([C])O[C][C]C([C])([C])[O];391.2733:[C]([C]=C([C])[C]1[C][C][C]([C]([C])O[C][C]C([C])([C])[O])[C]1[C])=C2[C][C]([C][C](C2=[C])[O])[O] 418.30830982399993 CNP0074715 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;91.055:[C7H8-H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H9O+H]+H+;127.0757:[C7H10O2]+H+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA DTXXSJZBSTYZKE 81.73967302541523 57.0689_29.2;71.0856_221.7;81.0695_14.6;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0074715 0.6837273416577033
0.4529371557648604 InChI=1S/C26H42O4/c1-15-6-11-26(29-14-15)13-20-23(30-26)22(28)21-18-5-4-16-12-17(27)7-9-24(16,2)19(18)8-10-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3 696.0;1392.0;696.0;708.0;1492.0;1592.0;1056.0;1056.0;1244.0;808.0;1592.0;1244.0;1244.0;808.0;1056.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];123.0796:[C][C][C]1[C][C]([C][C][C]1)[O];127.0757:[C]1[C][C]([C])[C]OC1([C])[O];145.0866:[C]1[C]C([C])(O[C])O[C]1[C][O];235.1402:[C]([C])C1([C])[C]2[C]C3([C][C][C][C]O3)O[C]2[C]([C]1)[O];275.1625:[C]1[C][C][C]([C])[C]2[C]([C]3[C]([C]C4([C][C][C][C]O4)O3)C12[C])[O];331.2154:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]5[C][C]O[C]5[C]([C]4[C]13)[O])[O];341.2367:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C][C]3[C]12;359.2478:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C]([C]3[C]12)[O];362.2816:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C]([C]3[C]12)[O];363.28:[C][C][C]1[C][C]([C][C]C1([C])[C][C][C][C]([C])[C]2[C]C3([C][C][C]([C])[C]O3)O[C]2)[O];391.2733:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]5[C]C([C][C])(O[C])O[C]5[C]([C]4[C]13)[O])[O] 418.30830982399993 CNP0244569 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H10O3+2H]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PJBFBXXRUPKPJC 81.64826715605835 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0244569 0.6411345615824887
0.4521486992152265 InChI=1S/C26H42O4/c1-15-10-23(28)26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-11-17(27)6-8-24(16,2)19(18)7-9-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3 708.0;1404.0;696.0;1592.0;1492.0;1592.0;1056.0;1056.0;1244.0;808.0;708.0;1244.0;1244.0;808.0;1056.0;796.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];123.0796:[C][C][C]1[C][C]([C][C][C]1)[O];127.0757:[C]1([C])[C][C]([C]([C])O[C]1)[O];145.0866:[C]1([C])[C][C](C([C])(O[C]1)[O])[O];235.1402:[C]([C])C1([C])[C][C][C]2[C]1[C]C3([C]([C][C][C]O3)[O])O2;275.1625:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C]C4([C]([C][C][C]O4)[O])O3)C12[C];331.2154:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O];341.2367:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12;359.2478:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C]([C][C]([C])[C]O5)[O])O4)[C]12;362.2816:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C]([C][C]([C])[C]O5)[O])O4)[C]12;363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C][C]([C])[C][C][C]3[C]([C][C]([C])[C]O3)[O])[C]1)[O];391.2733:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]C([C]([C])[O])(O[C])O5)[C]13)[O] 418.30830982399993 CNP0205198 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H12O3]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PZYXGQMYEMWWHZ 81.50613681813819 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0205198 0.6473433196510201
0.4467936887743745 InChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28) 696.0;1639.0;696.0;696.0;1256.0;696.0;348.0;1256.0;1256.0;796.0;696.0;796.0;348.0;348.0;1056.0;1539.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c][c][c]c([C])[c]1;95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C])[C][C]([C])[C][C][C];127.0757:[C]1([C])[C]C([C])([C])OO[C]1;127.1481:[C]([C][C])[C][C][C][C]([C])[C];128.1514:[C]([C][C])[C][C][C][C]([C])[C];173.0796:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)[O];341.2672:[C]([C][C][C][C][C])[C][C][C][C]([C])[C]C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;359.2478:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C]=O;362.2816:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];363.28:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];391.2733:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C]C([C])([C])OO[C][C]C(=O)[O] 418.308309824 CNP0181677 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA GMTBZACDABXTKT 80.54082117217439 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0181677 0.500975943145876
0.4467936887743745 InChI=1S/C26H42O4/c1-20(11-8-9-16-23-14-6-5-7-15-23)12-10-13-21(2)18-26(4)19-22(3)24(29-30-26)17-25(27)28/h5-7,14-15,20-22,24H,8-13,16-19H2,1-4H3,(H,27,28) 696.0;1639.0;696.0;696.0;1256.0;696.0;348.0;1256.0;1256.0;796.0;696.0;796.0;348.0;348.0;1056.0;1539.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C][C][C];85.1014:[C]([C])[C]([C])[C][C];91.055:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C])[C]([C])[C][C]([C])[C];127.0757:[C]1([C])[C]C([C])([C])OO[C]1;127.1481:[C]([C])[C]([C])[C][C][C][C][C];128.1514:[C]([C])[C]([C])[C][C][C][C][C];173.0796:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)[O];341.2672:[C]([C][C][C]([C])[C][C][C][C]([C])[C]C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1)[C];359.2478:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C]=O;362.2816:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];363.28:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];391.2733:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C]C([C])([C])OO[C][C]C(=O)[O] 418.308309824 CNP0189478 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA LSXRGRHXZNJETP 80.54082117217439 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0189478 0.500975943145876
0.4360235822670502 InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3 1404.0;808.0;696.0;1592.0;1392.0;1592.0;1520.0;1392.0;1256.0;796.0;1044.0;808.0;696.0;708.0;348.0;796.0 2 57.0689:[C]([C][C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C]=[C][C]([C])[C];85.1014:[C]([C])[C]([C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C][C]=C([C])[C]([C])[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];123.0796:[C]1[C][C]([C]C(=[C])[C]1[C])[O];127.0757:[C]([C])C1([C]([C])[C][C]O1)[O];145.0866:[C]([C][C]C([C][C])([O])[O])[C][O];331.2154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O];341.2367:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C])([O])O5)[C]13;359.2478:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C])([O])O5)[C]13)[O];362.2816:[C]([C][C]C1([C]([C])[C]2[C]([C][C]3[C]4[C][C]=[C]C([C])([C])[C]4[C][C]C32[C])O1)[O])[C][O];363.28:[C]([C][C][C]([C]([C])[C][C]([C])[C][C][C]1[C][C][C]=C2[C][C]([C][C]C21[C])[O])[O])[C][O];391.2733:[C]([C][C]C1([C]([C])[C]2[C]([C][C]3[C]4[C][C]=C([C][C][O])[C]([C])[C]4[C][C]C32[C])O1)[O])[C][O] 418.308309824 CNP0329889 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H8]+H+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H10]+H+;109.1004:[C8H10+2H]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;145.0866:[C7H14O3-H]+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA DJVDLKHAJBHWLE 78.5993586045379 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0329889 0.8426901050606593
0.4289993751176326 InChI=1S/C26H42O4/c1-15(27)17-8-12-26(7)22(17)18(29)14-20-24(5)11-10-21(30-16(2)28)23(3,4)19(24)9-13-25(20,26)6/h17-22,29H,8-14H2,1-7H3 696.0;1156.0;696.0;1156.0;1044.0;1156.0;1492.0;1439.0;796.0;796.0;1592.0;1492.0;1244.0;796.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]1[C][C][C][C]1[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]([C])[C]([C])[C]([C])[C];109.1004:[C]1[C][C]([C][C])[C][C]1[C];123.0796:[C]1[C][C](C([C])=O)[C][C]1[C];127.0757:C([C])(=O)O[C]([C])[C]([C])[C];127.1481:[C][C][C]([C]([C])[C])[C]([C])[C];307.1877:[C]1[C][C](C([C])([C])[C]C1([C])[C][C][C]([C][C]C([C])=O)[O])OC([C])=O;331.2154:[C]([C][C]OC([C])=O)C1([C])[C][C][C]C2([C])[C]1[C][C]([C]3[C][C][C]C32[C])[O];359.2478:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]4[C][C][C]C43[C])[O])C12[C])O[C]=O;362.2816:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]C3([C])[C][C])[O])C12[C])OC([C])=O;363.28:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]C3([C])[C][C])[O])C12[C])OC([C])=O;391.2733:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]([C]C([C])=O)[C]3[C])[O])C12[C])OC([C])=O 418.308309824 CNP0319242 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H12-H]+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H16+2H]+H+;307.1877:[C18H28O4-H]+;331.2154:[C21H33O3-2H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA MLAAWJXDCTXSPC 77.33314686943157 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0319242 0.6514887492596931
0.4285552240114362 InChI=1S/C24H39N3O3/c1-22(2)20-5-6-24(30-22,15-23(20,26)7-8-28)19-11-17(10-18(12-19)14-29)9-16-3-4-21(25)27-13-16/h3-4,13,17-20,28-29H,5-12,14-15,26H2,1-2H3,(H2,25,27)/p+1 917.0;1144.0;696.0;1768.0;1549.0;1768.0;1449.0;1549.0;1549.0;1244.0;1244.0;1768.0;1044.0;796.0;696.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[c][c]c([C][C])[c];85.1014:[C][C][C][C]([C])[C];91.055:[c][c]c([C][C][C])[c];95.0856:[c][c]c([C][C][C])[c];109.1004:[c][c]c([C][C]([C])[C])[c];123.0796:[C]1[C][C]C([C])([C])O[C]1[C];145.0866:[c]1[c]c([C][C][C][C])[c]nc1=[N+];275.1625:c([c])([C][C]1[C][C]([C][C]([C]1)C([C])([C])[O])[C][O])[c]nc([c])=[N+];331.2154:[c]1[c]c([C][C][C][C]C23[C][C][C]([C]([C])O2)C([C][C][O])([C]3)[N])[c]nc1=[N+];341.2367:[c]1[c]c([C][C]2[C][C][C][C]([C]2)C34[C][C][C](C([C])([C])O3)[C]([C]4)[N])[c]nc1=[N+];359.2478:[c]1[c]c([C][C]2[C][C]([C][C]([C]2)C34[C][C][C]([C]([C])O3)[C]([C]4)[N])[C][O])[c]nc1=[N+];362.2816:[c]1[c]c([C][C][C][C]([C])C23[C][C][C](C([C])([C])O2)C([C][C][O])([C]3)[N])[c]nc1=[N+];363.28:[C]1[C][C]2C([C])([C])OC1([C]C2([C][C][O])[N])[C]3[C][C]([C]c([c])[c])[C][C]([C]3)[C][O];391.2733:[c]1[c]c([C][C]2[C][C]([C][C]([C]2)[C]3[C]C([C][C][O])([C]C([C])([C])O3)[N])[C][O])[c]nc1=[N+] 418.3064185600901 CNP0109015 C24H40N3O3+ 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H6+2H]+H+;85.1014:[C6H11+H]+H+;91.055:[C7H8-H]+;95.0856:[C7H8+2H]+H+;109.1004:[C8H10+2H]+H+;123.0796:[C8H13O-2H]+;145.0866:[C9H11N2-2H]+;275.1625:[C16H24N2O2-H]+;331.2154:[C19H29N3O2]+;341.2367:[C21H32N3O-H]+;359.2478:[C21H32N3O2]+H+;362.2816:[C21H34N3O2+H]+H+;363.28:[C22H36NO3]+H+;391.2733:[C22H36N3O3]+H+ UHFFFAOYSA OCGMXCUROZSVPM 77.25308241078689 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;145.0866_19.5;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0109015 0.47596869423859606
0.4225788188237097 InChI=1S/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3 1060.0;696.0;696.0;1144.0;1044.0;1144.0;1056.0;1044.0;1156.0;796.0;1244.0;1044.0;1056.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C][C][C];81.0695:[C]1[C][C][C]([C])[C]1;85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]([C][C]([C])[C])C(=O)O[C];275.1625:[C]1[C][C]([C][C][C]C(=O)O[C])C2([C])[C]1[C]([C])[C]=[C][C]2O[C];331.2154:[C]1[C][C][C]([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C][C][C]C(=O)O[C])O[C];341.2367:[C]1[C][C]([C])C([C])([C])C2=[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C];359.2478:[C]1[C][C]C([C])([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])O[C];362.2816:[C]1[C][C]C([C])([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])O[C];363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C][C]1[C]3[C][C][C]([C]([C])[C][C]C(=O)O[C])[C]3[C])[O];391.2733:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]C(=[C][C]2O[C])C3([C])[C][C][C]([C][C]3)[O] 418.30830982399993 CNP0362038 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PKKAVGRGAYJIIP 76.17575165708367 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0362038 0.7896154514795353
0.4188139555777975 InChI=1S/C26H42O4/c1-14-6-9-26(29-13-14)15(2)24-23(30-26)12-20-18-5-4-16-10-21(27)22(28)11-19(16)17(18)7-8-25(20,24)3/h14-24,27-28H,4-13H2,1-3H3 696.0;1404.0;696.0;708.0;1492.0;1592.0;1392.0;1392.0;1156.0;796.0;1256.0;808.0;1068.0;808.0;808.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C]([C])[C][C]([C])[C];85.1014:[C]([C])[C][C][C][C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];123.0796:[C][C][C]1[C][C][C]([C][C]1)[O];127.0757:[C]1([C])[C][C]([C]([C][C]1)[O])[O];275.1625:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C][C]4[C]([C][C]([C]4)[O])[C]13)[O])[O];331.2154:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]O5)[C]13)[O])[O];341.2367:[C]1[C][C]2[C][C][C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O];359.2478:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O])[O];362.2816:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O])[O];363.28:[C]1[C][C]2[C][C]([C]([C][C]2[C]([C][C][C]([C])[C][C]([C])[C]3[C][C][C]([C])[C]O3)[C]1)[O])[O];391.2733:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C][C])(O[C])O5)[C]13)[O])[O] 418.30830982399993 CNP0075094 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA IQLFOYKUCJTPMF 75.49708231809076 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0075094 0.6458696499295499
0.3865706170964263 InChI=1S/C26H42O4/c1-15-6-9-26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-10-17(27)11-23(28)25(16,3)19(18)7-8-24(20,21)2/h15-23,27-28H,4-14H2,1-3H3 696.0;1404.0;696.0;708.0;1492.0;1592.0;1404.0;1404.0;1156.0;796.0;808.0;1068.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C])[C]([C])[C][C];95.0856:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]([C])C1([C])[C];123.0796:[C]1([C])[C][C][C][C]([C]1[C])[O];127.0757:[C]1[C][C]([C][C]([C]1[C])[O])[O];331.2154:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]O5)[C]13)[O])[O];341.2367:[C]1[C][C]2[C][C][C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([C][C])O5)[C]13)[O];359.2478:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12)[C][O];362.2816:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12)[C][O];363.28:[C]1[C][C]2[C][C]([C][C](C2([C])[C]([C][C][C]([C])[C][C][C]3[C][C][C]([C])[C]O3)[C]1)[O])[O];391.2733:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]C([C][C])(O[C])O5)[C]13)[O])[O] 418.30830982399993 CNP0358407 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BUJRXUZHQCDNJY 69.68476888603284 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0358407 0.6267515071455143
0.3490803633732022 InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3 448.0;1639.0;612.0;1156.0;1256.0;1156.0;1392.0;1392.0;1539.0;696.0;1592.0;696.0;960.0;1539.0 2 57.0689:[C]([C])=[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C]([C])[C]1;109.1004:[C]1[C][C][C]C([C])([C])[C]1;123.0796:[C]([C])=C([C])[C]O[C][C][C];127.0757:[C]([C])=C([C])C(=O)O[C][C];127.1481:[C][C][C]([C]([C])[C])[C]([C])[C];331.2154:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)O[C]=O)[C][C]2O[C];359.2478:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OC([C][C])=O)[C][C]2O[C];362.2816:[C]([C])=C([C])[C]O[C][C][C]C1([C])[C][C][C]C23[C][C]([C][C][C]12)C([C]3)([C][O])O[C];363.28:[C]([C])=C([C])[C]O[C][C][C]C1([C])[C][C][C]C23[C][C]([C][C][C]12)C([C]3)([C][O])O[C];391.2733:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OC([C][C])=O)[C]C2([C][O])O[C] 418.30830982399993 CNP0318645 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H11+H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H16+2H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA URSQOXNVGMLBOM 62.9266254818487 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0318645 0.5374251566397568
0.3400779863567195 InChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3 448.0;1392.0;612.0;1592.0;1492.0;1091.0;1439.0;796.0;796.0;1244.0;1244.0;1044.0;1244.0 2 57.0689:[C]([C])=[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];95.0856:[C]([C])=C([C])[C][C][C];109.1004:[C]([C])=C([C])[C][C]([C])[C];123.0796:[C]([C])=C([C])C([C]([C])[C])=O;127.0757:[C]1[C][C]([C]([C][C]1[C])[O])[O];331.2154:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])[C]=O;341.2367:[C]1[C][C]([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;359.2478:[C]1[C][C]C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;362.2816:[C]1[C][C]C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;363.28:[C]([C])=C([C])C([C]([C])[C]([C])[C]([C])[C][C][C]C1([C])[C][C]([C]([C][C]1[C][C])[O])[O])=O;391.2733:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]13)[O])[C]([C])C([C][C])=O)[O])[O] 418.30830982399993 CNP0063972 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;95.0856:[C7H11]+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;331.2154:[C21H33O3-2H]+;341.2367:[C23H35O2-2H]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PBGZWRBVJMWXBT 61.30382091762584 57.0689_29.2;71.0856_221.7;81.0695_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 13 34 1695 1695_CNP0063972 0.8073697554374889
0.3101563217557786 InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28) 1224.0;696.0;696.0;696.0;896.0;696.0;1684.0;896.0;1256.0;908.0;796.0;696.0;796.0;1224.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];91.055:c([C])([c][C])[c][c][C];95.0856:[C][C][C][C]([C])[C][C];109.1004:[C]([C][C][C][C])[C]([C])[C];123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C][C][C][C][C][C]C(=O)[O];127.1481:[C]([C][C][C]([C])[C])[C]([C])[C];128.1514:[C]([C][C][C]([C])[C])[C]([C])[C];362.2816:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]c([c][C])c([c][C])O1;363.28:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]c([c][C])c([c][C])O1;391.2733:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C][C]([C])Oc1c([C])c([C])c(c([C])[c]1)[O] 418.30830982399993 CNP0001675 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA FKTCHXAVPYGOSM 55.9100217249628 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0001675 0.44775456180273054
0.3087698986702897 InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29) 796.0;908.0;696.0;1144.0;1044.0;1144.0;1044.0;1044.0;1156.0;796.0;808.0;808.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C][C][C];81.0695:[C]1[C][C][C]([C])[C]1;85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]([C][C]([C])[C][C])C(=O)[O];359.2478:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];362.2816:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];391.2733:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C][C]3)OC([C])=O 418.30830982399993 CNP0197424 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA FCQRLHQHKFKTQE 55.660099542526325 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 12 34 1695 1695_CNP0197424 0.592169341885041
0.2894357572264809 InChI=1S/C26H42O4/c27-26(28)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23-19-20-24-25(21-23)30-22-29-24/h19-21H,1-18,22H2,(H,27,28) 696.0;1944.0;1324.0;696.0;896.0;696.0;1168.0;896.0;896.0;348.0;908.0;696.0;796.0;1944.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c]c([C])[c][c][c]1;95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[c]1[c][c][c]c2c1O[C]O2;123.0796:[C]([C])[C][C][C][C][C][C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];362.2816:[C]([C][C][C][C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C][C][C][C]C(=O)[O];363.28:[C]([C][C][C][C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C][C][C][C]C(=O)[O];391.2733:[C]([C][C][C][C][C][C][C][C][C][c][c]c1[c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
1.0 InChI=1S/C28H42N2O4/c1-3-4-9-21-18-27(32)34-28-23(21)12-13-26(31)24(28)20-29(14-8-17-33-2)19-22-10-7-16-30-15-6-5-11-25(22)30/h12-13,18,22,25,31H,3-11,14-17,19-20H2,1-2H3 1551.0;1001.0 2 93.0704:[C]([C])[C][C][c][c][c];149.0225:[c]1[c][c]c(c([C])c1[O])oc=O 470.314457824 CNP0412186 C28H42N2O4 93.0704:[C7H10-H]+;149.0225:[C8H5O3]+ UHFFFAOYSA JDSTWRDZSUZODG 22.033188735963293 93.0704_256.0;149.0225_999.0 2 4 1061 1061_CNP0412186 1.0
0.970340758785218 InChI=1S/C28H42N2O4/c1-4-9-21-17-26(31)34-28-20(2)27(32)23(16-24(21)28)19-29(12-8-15-33-3)18-22-10-7-14-30-13-6-5-11-25(22)30/h16-17,22,25,32H,4-15,18-19H2,1-3H3 1920.0;1044.0 2 93.0704:[C]([C])[C]c([c])[c][c];149.0225:c1([C])c([c][c][c]c1oc=O)[O] 470.314457824 CNP0411533 C28H42N2O4 93.0704:[C7H9]+;149.0225:[C8H5O3]+ UHFFFAOYSA KCPUSSFLKJQTQY 21.379701076512543 93.0704_256.0;149.0225_999.0 2 4 1061 1061_CNP0411533 0.9800255267436416
0.2498634724706875 InChI=1S/C28H42N2O4/c1-19(2)24-13-22(14-26(32)30(6)18-21-10-8-7-9-11-21)20(3)12-23(24)17-29-25(31)15-28(4,5)16-27(33)34/h7-12,19,22-24H,13-18H2,1-6H3,(H,29,31)(H,33,34) 405.0 2 93.0704:[c]1[c][c][c]c([c]1)[C] 470.314457824 CNP0015482 C28H42N2O4 93.0704:[C7H7+H]+H+ UHFFFAOYSA UXBJAYAMBVGTFI 5.505289047169828 93.0704_256.0 1 4 1061 1061_CNP0015482 0.5194333063898106
0.1228595574041752 InChI=1S/C28H42N2O4/c1-18(27(33)30-15-11-20-7-5-6-8-21(20)17-30)22-9-13-28(3)14-10-23(19(2)25(28)26(22)32)29-24(31)12-16-34-4/h5-8,18-19,22-23,25-26,32H,9-17H2,1-4H3,(H,29,31) 1834.0 2 93.0704:[c]([c])c([C])[c][C][C] 470.314457824 CNP0262083 C28H42N2O4 93.0704:[C7H8]+H+ UHFFFAOYSA AYSATLIDQQLHJL 2.7069878163031094 93.0704_256.0 1 4 1061 1061_CNP0262083 0.4268830570287451
0.1174063234790319 InChI=1S/C28H42N2O4/c1-18(2)10-11-19(20-13-15-33-27(3,4)16-20)12-14-30-26(32)24(25(29)31)22-17-28(30,5)34-23-9-7-6-8-21(22)23/h6-9,18-20,22,24H,10-17H2,1-5H3,(H2,29,31) 2020.0 2 93.0704:[c]([c][c][c][C][C])[c] 470.314457824 CNP0411122 C28H42N2O4 93.0704:[C7H7+H]+H+ UHFFFAOYSA VLOYXPCUPCFURE 2.5868356840090687 93.0704_256.0 1 4 1061 1061_CNP0411122 0.4168270878138696
0.0 InChI=1S/C28H42N2O4/c1-17(26(32)29-20-7-5-6-8-20)22-13-15-28(3)16-14-23(18(2)24(28)25(22)31)30-27(33)19-9-11-21(34-4)12-10-19/h9-12,17-18,20,22-25,31H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,33) 2 470.314457824 CNP0029359 C28H42N2O4 UHFFFAOYSA WUFHEBZUWNPWDV 0.0 0 4 1061 1061_CNP0029359 0.3463551407209261
0.0 InChI=1S/C28H42N2O4/c1-18(27(33)29-20-9-7-8-10-20)22-13-15-28(3)16-14-23(19(2)25(28)26(22)32)30-24(31)17-34-21-11-5-4-6-12-21/h4-6,11-12,18-20,22-23,25-26,32H,7-10,13-17H2,1-3H3,(H,29,33)(H,30,31) 2 470.314457824 CNP0034635 C28H42N2O4 UHFFFAOYSA PVKIZLGKCTXJGD 0.0 0 4 1061 1061_CNP0034635 0.3508727884947437
0.0 InChI=1S/C29H38N6/c1-33(2)27-30-28(34(23-15-7-3-8-16-23)24-17-9-4-10-18-24)32-29(31-27)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-4,7-10,15-18,25-26H,5-6,11-14,19-22H2,1-2H3 2 470.315795216 CNP0070810 C29H38N6 UHFFFAOYSA WOUIRDTVVISQJJ 0.0 0 4 1061 1061_CNP0070810 0.3311901106599689
0.0 InChI=1S/C28H42N2O4/c1-18(27(33)30-16-6-5-7-17-30)22-12-14-28(3)15-13-23(19(2)24(28)25(22)31)29-26(32)20-8-10-21(34-4)11-9-20/h8-11,18-19,22-25,31H,5-7,12-17H2,1-4H3,(H,29,32) 2 470.314457824 CNP0337058 C28H42N2O4 UHFFFAOYSA GUGPRZVEWMEZDK 0.0 0 4 1061 1061_CNP0337058 0.3536973232614075
1.0 InChI=1S/C12H26N2O4S/c1-4-7-19(16,17)13-10-9-18-11(12(10)15)8-14(5-2)6-3/h10-13,15H,4-9H2,1-3H3 1256.0;827.0;1068.0;405.0;1144.0;708.0;1044.0 2 91.0548:[C]([C][O])([C][O])[N];107.0493:[C]([C])[C]S([N])=O;120.981:[C]([C][N][S](=O)=O)[O];121.0293:[C]([C])[C]S([N])(=O)=O;149.0234:[C]([C])S([N][C][C][O])(=O)=O;149.0594:[C]([C])[C]S([N][C][C])(=O)=O;150.0263:[C]([C])S([N][C][C][O])(=O)=O 294.161328312 CNP0220440 C12H26N2O4S 91.0548:[C3H6NO2+2H]+H+;107.0493:[C3H8NOS]+H+;120.981:[C2H4NO3S-H]+;121.0293:[C3H8NO2S-H]+;149.0234:[C4H8NO3S-H]+;149.0594:[C5H11NO2S]+;150.0263:[C4H8NO3S]+ UHFFFAOYSA LLXQOSKXNCKPPE 105.2489455122339 91.0548_54.9;107.0493_119.9;120.981_87.9;121.0293_219.8;149.0234_999.0;149.0594_94.9;150.0263_109.9 7 18 1075 1075_CNP0220440 1.0
0.8416040300090948 InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18) 1772.0;1572.0;708.0;1172.0;808.0;1072.0 2 71.0487:[c][c][c]O[C];107.0493:[C]=[C]c([c])[c][c]O[C];121.0293:[c]1[c][c]c(c([c]1)O[C])[O];149.0234:c1([C])[c]c(c(c([c]1)O[C])[O])[O];149.0594:[C]=[C]c1[c][c]c(c([c]1)O[C])[O];150.0263:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 294.157957184 CNP0155452 C15H22N2O4 71.0487:[C4H4O+2H]+H+;107.0493:[C7H7O]+;121.0293:[C7H5O2]+;149.0234:[C8H7O3-2H]+;149.0594:[C9H7O2+H]+H+;150.0263:[C8H7O3-H]+ UHFFFAOYSA ZYERUQAOCQZPJW 88.57793669730368 71.0487_41.0;107.0493_119.9;121.0293_219.8;149.0234_999.0;149.0594_94.9;150.0263_109.9 6 18 1075 1075_CNP0155452 0.8851283647927257
0.5301769461822273 InChI=1S/C20H22O2/c1-15(2)8-10-17-14-18(11-13-20(17)22)19(21)12-9-16-6-4-3-5-7-16/h3-8,11,13-14,22H,9-10,12H2,1-2H3 1772.0;348.0;348.0;696.0;448.0;696.0;696.0 2 71.0487:[c]([C])c([c])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c][c][c]c([C])c1[O];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c][c]c1[O])[C]=O;149.0594:[c]1[c]c([c]c([C])c1[O])C([C])=O 294.161979944 CNP0358810 C20H22O2 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H6O]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H4O2]+H+;149.0594:[C9H8O2]+H+ UHFFFAOYSA HYKNQAWSGYHIFW 55.80056452057581 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0358810 0.6656357907918022
0.4948451941699313 InChI=1S/C20H22O2/c1-14(2)18-13-17-19(21-3)11-16(12-20(17)22-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,1,9-10,13H2,2-3H3 708.0;348.0;348.0;1156.0;448.0;1056.0;696.0 2 71.0487:C(=[C])([C])[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:[c]1[c]c(c2[C][C]Oc2[c]1)O[C] 294.161979944 CNP0108045 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA ABQYOBZEQGAUBS 52.081934878181904 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0108045 0.6457203157917477
0.472741809325823 InChI=1S/C20H22O2/c1-15-8-11-18-19(21-2)12-17(13-20(18)22-14-15)10-9-16-6-4-3-5-7-16/h3-8,12-13H,9-11,14H2,1-2H3 708.0;348.0;348.0;1156.0;448.0;1056.0;1044.0 2 71.0487:C([C])(=[C])[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:c1([C])[c]c([c]c([c]1)O[C])O[C] 294.161979944 CNP0397017 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA UZULBFOIEGXGNE 49.75557693108842 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0397017 0.6236087524451079
0.469451483793671 InChI=1S/C20H22O2/c1-20(2)12-11-18-16(10-9-15-7-5-4-6-8-15)13-17(21-3)14-19(18)22-20/h4-8,11-14H,9-10H2,1-3H3 972.0;348.0;348.0;1156.0;448.0;1056.0;1056.0 2 71.0487:C([C])([C])([C])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:[C]([C])c1[c]c([c]c([c]1)[O])O[C] 294.161979944 CNP0145417 C20H22O2 71.0487:[C4H7O]+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA IUHDENXOKGVIEN 49.40927363843744 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0145417 0.6181528565984692
0.4686872601646 InChI=1S/C20H22O2/c1-20-12-16(20)19-17(21-2)10-15(11-18(19)22-13-20)9-8-14-6-4-3-5-7-14/h3-7,10-11,16H,8-9,12-13H2,1-2H3 1156.0;348.0;348.0;1156.0;448.0;1056.0;1044.0 2 71.0487:[C]1[C][C]1[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:c1([C])[c]c([c]c([c]1)O[C])O[C] 294.161979944 CNP0340076 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA DWXZSPSLFBWBDF 49.32883990734218 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0340076 0.6240209440630715
0.4514111201831084 InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3 1772.0;612.0;448.0;1572.0;1572.0;796.0;696.0 2 71.0487:[c]([C])c([c])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C]=[C][C]c([c])c([c])[O];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:c1([C])[c][c]c([c]c1[O])[O];149.0594:[C]=[C][C]c1[c][c]c([c]c1[O])[O] 294.161979944 CNP0103155 C20H22O2 71.0487:[C4H4O+2H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H10]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA RCSFMPXDKAMTJI 47.510544391768455 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0103155 0.6022958834757026
0.4513061515614697 InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) 808.0;348.0;1729.0;765.0;1729.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c]c([c][c]c1[O])[C];121.0293:[c][c]c([c])[C][C]C(=O)[O];149.0594:[c]1[c]c([c][c][c]1)[C][C]C(=O)[O];150.0263:[c]([c][c][C][C]C(=O)[O])c([c])[O] 294.157957184 CNP0140832 C15H22N2O4 91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;121.0293:[C7H7O2-2H]+;149.0594:[C9H7O2+H]+H+;150.0263:[C8H8O3-2H]+ UHFFFAOYSA LHSGPCFBGJHPCY 47.4994965550291 91.0548_54.9;107.0493_119.9;121.0293_219.8;149.0594_94.9;150.0263_109.9 5 18 1075 1075_CNP0140832 0.6143131093155411
0.4507236629283755 InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3 1672.0;612.0;448.0;1572.0;1684.0;796.0;696.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C](=[C])c([c])[c][c]O[C];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:[c]1[c]c([c]c([c]1)O[C])[O];149.0594:[C](=[C])c1[c]c([c]c([c]1)O[C])[O] 294.161979944 CNP0172757 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA MPDBOKIOROLWQP 47.43819024062308 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0172757 0.6041071190730896
0.4487975650819484 InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3 1672.0;612.0;448.0;1772.0;1572.0;796.0;696.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C]([C]=[C][C])[c][c]O[C];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:[c]1[c]c([c]c([c]1)O[C])[O];149.0594:[C](=[C])c1[c]c([c]c([c]1)O[C])[O] 294.161979944 CNP0273316 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H9O-2H]+;107.0862:[C8H10]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA NFAWEPOBHKEHPO 47.23547047333325 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0273316 0.6019112623864241
0.4448462479579971 InChI=1S/C20H22O2/c1-5-6-16-12-18-14(3)20(22-19(18)11-13(16)2)15-7-9-17(21-4)10-8-15/h5,7-12,14,20H,1,6H2,2-4H3 1324.0;1156.0;1156.0;348.0;1224.0;1068.0;1056.0 2 71.0487:c([c])([c])O[C];91.0548:c1([C])[c][c][c][c][c]1;105.0691:c1([C])[c][c][c][c]c1[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C]c([c])c([C])[c];121.0293:[c]1[c]c([c][c]c1[O])[C][O];149.0594:[c]1[c]c([c][c]c1O[C])[C]([C])[O] 294.161979944 CNP0135666 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H10]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA CGHSXCDHWMADRC 46.81959851265293 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0135666 0.6057303327128799
0.429373864051236 InChI=1S/C15H22N2O4/c1-3-6-21-10-4-5-16-12(7-10)15(19)17-9-11(20-2)8-13(17)14(16)18/h3,10-13H,1,4-9H2,2H3 696.0;1113.0 2 71.0487:[C](=[C])[C]O[C];149.0234:[C]1[C][C]2C([N][C]C(N2[C]1)=O)=O 294.157957184 CNP0151778 C15H22N2O4 71.0487:[C4H6O]+H+;149.0234:[C7H6N2O2-H]+ UHFFFAOYSA BJGIOQMABSTTOK 45.19114642190587 71.0487_41.0;149.0234_999.0 2 18 1075 1075_CNP0151778 0.6050590862361438
0.4061885413772063 InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3 1244.0;1772.0;1244.0;1044.0;796.0;1672.0;1044.0 2 91.0548:[C]([C]=C([C])[C])[C]=[C];102.9708:[C]1=[C]C([c][c]C1=O)=O;105.0691:[C]([C])C([C])=[C][C][C]=[C];107.0493:[C]([C]=[C][C])C(=[C])[C]=O;107.0862:[C]([C][C]C([C])=[C])=[C][C];121.0293:C1([C])=[C]C([c][c]C1=O)=O;149.0594:[C]([C]=C([C])[C])C(=[C][C]=O)[C]=O 294.161979944 CNP0140754 C20H22O2 91.0548:[C7H9-2H]+;102.9708:[C6HO2-2H]+;105.0691:[C8H11-2H]+;107.0493:[C7H7O]+;107.0862:[C8H12-H]+;121.0293:[C7H3O2+H]+H+;149.0594:[C9H9O2]+ UHFFFAOYSA WALCBDVYDNDULV 42.75091565910335 91.0548_54.9;102.9708_73.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0140754 0.5847310324853393
0.3930920506968176 InChI=1S/C20H22O2/c1-5-6-15-8-10-18-17(11-15)14(3)20(22-18)16-9-7-13(2)19(12-16)21-4/h5-12,14,20H,1-4H3 1224.0;808.0;1156.0;696.0;2184.0;2132.0;808.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[c]1[c][c][c]c([C][C])[c]1;107.0493:[c]1[c][c]c([c][c]1)O[C];107.0862:[C]([C])=[C][c][c][c][C][C];121.0293:[c]([c])c([c][c]O[C])[C][O];149.0594:[c]1[c]c([C])c([c]c1[C][O])O[C] 294.161979944 CNP0354654 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H10]+H+;121.0293:[C7H7O2-2H]+;149.0594:[C9H10O2-H]+ UHFFFAOYSA HGNPGFDIBNXRSE 41.37252382508164 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0354654 0.5684707577752734
0.3752330605561781 InChI=1S/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19) 1324.0;765.0;348.0;1729.0;765.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c][c][c][c]c1O[C];121.0293:[c][c]c([c])[C]N=C([N])[O];149.0594:[c]1[c]c([c][c][c]1)[C]N=C([N])[O] 294.157957184 CNP0312886 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;121.0293:[C6H7N2O-2H]+;149.0594:[C8H7N2O+H]+H+ UHFFFAOYSA SLXRWVYKRFVXFI 39.49288394486595 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8;149.0594_94.9 5 18 1075 1075_CNP0312886 0.5583063772381197
0.3437208249693392 InChI=1S/C20H22O2/c1-12(15-2-4-17(21-15)13-10-19(13)6-7-19)16-3-5-18(22-16)14-11-20(14)8-9-20/h2-5,12-14H,6-11H2,1H3 1803.0;1455.0;1355.0;1044.0;1455.0;1803.0;1703.0 2 71.0487:[C]([C])c([c])o;91.0548:[C]1[C]C12[C][C]2[c][c];105.0691:[c]([c])[c][C]1[C]C21[C][C]2;107.0493:[c]1[c]c([C][C])oc1[C];107.0862:[c]([c])[c][C]1[C]C21[C][C]2;121.0293:[c]1[c]c([C]([C])[c]o)o[c]1;149.0594:[c]1[c]c([C]([C])c([c][c])o)o[c]1 294.161979944 CNP0318090 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H8-H]+;105.0691:[C8H9]+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA XWFQMXAWNXJJKT 36.17625437861808 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0318090 0.523540987851277
0.2939469881059977 InChI=1S/C20H22O2/c1-4-5-11-18-15-16(2)13-14-19(18)17(3)10-8-6-7-9-12-20(21)22/h4-11,13-15H,1,12H2,2-3H3,(H,21,22) 1191.0;696.0;696.0;972.0;796.0;1572.0 2 71.0487:[C](=[C])[C][C][O];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[C]([C]=[C][C]=[C][C])=[C][C];107.0493:[C]([C]=[C][C])=[C][C][C]=O;107.0862:[C]([C]=[C][C]=[C][C])=[C][C];149.0594:[C]([C]=[C][C]=[C][c])=[C][C]C(=O)[O] 294.161979944 CNP0350849 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H9]+;107.0493:[C7H6O]+H+;107.0862:[C8H9+H]+H+;149.0594:[C9H8O2]+H+ UHFFFAOYSA UZABAGXNNGEDIF 30.937610534653423 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;149.0594_94.9 6 18 1075 1075_CNP0350849 0.49847902890919954
0.2911738488671573 InChI=1S/C20H22O2/c1-13(2)9-11-17-18(12-10-14(3)4)20(22)16-8-6-5-7-15(16)19(17)21/h5-10H,11-12H2,1-4H3 1244.0;1244.0;1044.0;2020.0;1044.0 2 91.0548:[C]([C]=C([C])[C])[C]=[C];105.0691:[C]([C]=C([C])[C])[C]=[C][C];107.0862:[C]([C]=C([C])[C])[C]=[C][C];121.0293:[c]([c])c(c([c])[C]=O)[C]=O;149.0594:[C]([C]=C([C])[C])C(=[C][C]=O)[C]=O 294.161979944 CNP0351246 C20H22O2 91.0548:[C7H9-2H]+;105.0691:[C8H11-2H]+;107.0862:[C8H11]+;121.0293:[C7H3O2+H]+H+;149.0594:[C9H9O2]+ UHFFFAOYSA JDZYPJCOQZSKSE 30.64574055400687 91.0548_54.9;105.0691_42.0;107.0862_50.9;121.0293_219.8;149.0594_94.9 5 18 1075 1075_CNP0351246 0.4977313813637913
0.2845503396373108 InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20) 1324.0;808.0;765.0;348.0;1629.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c][c][c][c]c1O[C];149.0594:[c][c]c([c][c])[C][C]N=C([N])[O] 294.157957184 CNP0197848 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;149.0594:[C8H10N2O-H]+ UHFFFAOYSA ZWVDGVZGVCLMGO 29.94862319197498 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;149.0594_94.9 5 18 1075 1075_CNP0197848 0.4907332349029365
0.2675026797280241 InChI=1S/C15H22N2O4/c1-17(13(14(18)19)9-5-6-10-16)15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,18,19) 1784.0;360.0;360.0;1629.0 2 71.0487:[c]([c])[c][C][O];91.0548:[c]1[c][c][c]c([c]1)[C];107.0493:[c]1[c][c][c]c([c]1)[C][O];121.0293:[c]([c])c([c][c])[C]O[C]=O 294.157957184 CNP0246691 C15H22N2O4 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;107.0493:[C7H7O]+;121.0293:[C7H6O2-H]+ UHFFFAOYSA CXVINIOTAUQSJG 28.15437496307137 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8 4 18 1075 1075_CNP0246691 0.48721075087380517
0.257972776034378 InChI=1S/C15H22N2O4/c1-16-13(14(18)19)9-5-6-10-17-15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3,(H,17,20)(H,18,19) 1784.0;360.0;360.0;2037.0 2 71.0487:[c]([c])[c][C][O];91.0548:[c]1[c][c][c]c([c]1)[C];107.0493:[c]1[c][c][c]c([c]1)[C][O];121.0293:[c]([c])c([c][c])[C]O[C][O] 294.157957184 CNP0041433 C15H22N2O4 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;107.0493:[C7H7O]+;121.0293:[C7H7O2-2H]+ UHFFFAOYSA BBDYEFFDBXIBKT 27.151362648481975 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8 4 18 1075 1075_CNP0041433 0.48062929764625756
0.2567159923320936 InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) 808.0;348.0;918.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c]c([c][c]c1[O])[C];149.0594:[c]1[c]c([c][c]c1[O])[C][C][C][O] 294.157957184 CNP0356676 C15H22N2O4 91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;149.0594:[C9H9O2]+ UHFFFAOYSA AUEJLPRZGVVDNU 27.01908748907957 91.0548_54.9;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0356676 0.47788015334705375
0.2201318980628283 InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18) 961.0;1378.0;1158.0 2 71.0487:[C]([C])[C][C][O];149.0594:[C]1[C][C][N][C]1C(C([C])=[C][N])=O;150.0263:C=1([C])C([C]([C])[N]C(=O)O[C]1)=O 294.157957184 CNP0212336 C15H22N2O4 71.0487:[C4H7O]+;149.0594:[C8H10N2O-H]+;150.0263:[C7H6NO3-2H]+ UHFFFAOYSA HYEVDZKGOGYNFE 23.16865014471925 71.0487_41.0;149.0594_94.9;150.0263_109.9 3 18 1075 1075_CNP0212336 0.4477802722706767
0.218701981133532 InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5-12,14H,2,13H2,1,3-4H3 1324.0;808.0;1572.0;348.0;1772.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C]([C])=[C][c][c][c][C]=[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C]([C])=[C][c][c][c][C]=[C] 294.161979944 CNP0162551 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA QQNBBZAVHKOVPU 23.01815289574072 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0162551 0.4368652573421344
0.218701981133532 InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5,7-12,14H,1-2,6,13H2,3-4H3 1324.0;808.0;1572.0;348.0;1772.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C](=[C])[C][c][c][c][C]=[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C][c][c][c][C]=[C] 294.161979944 CNP0192363 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA VOARRGWJRSNIEP 23.01815289574072 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0192363 0.43674075852076466
0.2139902765832338 InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3 1324.0;1172.0;1572.0;348.0;1672.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[C]([C])=[C]c([c][c])[c][c];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C]([C])[C]=[C]c([c])[c][c] 294.161979944 CNP0327131 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H4+2H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+ UHFFFAOYSA FWOYMKXDIXNXIC 22.52225096025664 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0327131 0.4362456356947479
0.1991311689622475 InChI=1S/C15H22N2O4/c1-19-10-4-2-9(3-5-10)6-7-17-13-14(18)12(16)11-8-20-15(13)21-11/h2-5,11-15,17-18H,6-8,16H2,1H3 1324.0;808.0;765.0;348.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c][c][c][c]c1O[C] 294.157957184 CNP0163445 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+ UHFFFAOYSA GRABZCAKEMPKJZ 20.95834555189504 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9 4 18 1075 1075_CNP0163445 0.4371255607848255
0.1918071022957488 InChI=1S/C15H22N2O4/c1-10(18)16-8-14-15(19)13(9-21-14)17-7-11-3-5-12(20-2)6-4-11/h3-6,13-15,17,19H,7-9H2,1-2H3,(H,16,18) 1324.0;765.0;1256.0;348.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C]([C][O])([C][O])[N][C];107.0493:[c]1[c][c][c][c]c1O[C] 294.157957184 CNP0065084 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C4H8NO2+2H]+H+;107.0493:[C7H7O]+ UHFFFAOYSA WEQPQWFUTYZHEX 20.187495258384743 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9 4 18 1075 1075_CNP0065084 0.4259243199863633
0.1835692023336685 InChI=1S/C20H22O2/c1-4-5-15-10-17(22-3)11-19-13(2)18(12-20(15)19)14-6-8-16(21)9-7-14/h4,6-11,13,18,21H,1,5,12H2,2-3H3 1324.0;1256.0;1256.0;696.0;1920.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c]c([c][c]c1[O])[C];107.0862:[c][c]c([c])[C]([C])[C][C] 294.161979944 CNP0400680 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H4+2H]+H+;105.0691:[C8H6+2H]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H10]+H+ UHFFFAOYSA YMEASLBAXFADQG 19.32046497414052 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0400680 0.42182259188340426
0.1819398333105197 InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3 1060.0;1392.0;1056.0;960.0;1256.0 2 71.0487:[C][C]C([C])=O;91.0548:[C]1[C]C(=[C])[C]=[C][C]1;105.0691:C(#[C])[C]1[C][C][C][C]1[C];107.0493:[C]1[C]C([C]=C([C])[C]1)=O;107.0862:C(#[C])[C]1[C][C][C][C]1[C] 294.161979944 CNP0284252 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA GVDMJXQHPUYPHP 19.14897560260381 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0284252 0.5094410509700905
0.18088452829741 InChI=1S/C20H22O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3 1324.0;1324.0;1572.0;696.0;1772.0 2 71.0487:[c]([c])[c]O[C];91.0548:[C](=[C])[C]c([c][c])[c];105.0691:[C](=[C])[C]c([c][c])[c][c];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C]c([c][c])[c][c] 294.161979944 CNP0136742 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H8-H]+;105.0691:[C8H8]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA GDCJELDNRAWYTE 19.03790586278024 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0136742 0.408552171015887
0.1581329098884338 InChI=1S/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2 1772.0;1324.0;1584.0 2 71.0487:[c][c][c]O[C];107.0493:[C]([C]c1[c]n[c][c]1)[N];149.0594:[C]([C]c1[c]n[c]c1[c][c][O])[N] 294.157957184 CNP0365066 C15H22N2O4 71.0487:[C4H4O+2H]+H+;107.0493:[C6H8N2-H]+;149.0594:[C8H9N2O]+ UHFFFAOYSA LXOPUQTWMGOMKY 16.643322016538768 71.0487_41.0;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0365066 0.3978998931829949
0.1552523718913038 InChI=1S/C15H22N2O4/c1-11-7-13(18)14(20-2)9-17(11)10-15(19)16-8-12-3-5-21-6-4-12/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,19) 796.0;1453.0;1856.0 2 71.0487:[C]([C])O[C][C];107.0493:[c]([C])[c][c]c([c])O[C];149.0594:c([C])([c])n([c])[C]C(=N[C][C])[O] 294.157957184 CNP0296257 C15H22N2O4 71.0487:[C4H8O-H]+;107.0493:[C7H8O-H]+;149.0594:[C8H11N2O-2H]+ UHFFFAOYSA PFYHYODKHMJGIA 16.340148429832908 71.0487_41.0;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0296257 0.3935762573986654
0.1249110344891634 InChI=1S/C15H22N2O4/c1-3-4-5-6-10-17(16-12(2)18)14(19)8-7-13-9-11-21-15(13)20/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,16,18) 1156.0;1225.0 2 71.0487:[C]([C]=[C][C])[O];121.0293:[C]([C]C(=[C][C])[C]=O)[C]=O 294.157957184 CNP0119530 C15H22N2O4 71.0487:[C4H5O+H]+H+;121.0293:[C7H7O2-2H]+ UHFFFAOYSA NMCVRQIONBYWQT 13.14675466282673 71.0487_41.0;121.0293_219.8 2 18 1075 1075_CNP0119530 0.40382773454546905
0.0891912642903088 InChI=1S/C15H22N2O4/c1-9(2)12(15(20)21)17-14(19)13(18)11(16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21) 348.0;853.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[C]([C][N])(C(=[N])[O])[O] 294.157957184 CNP0262310 C15H22N2O4 91.0548:[C7H7]+;105.0691:[C3H6N2O2+2H]+H+ UHFFFAOYSA IOLCPXVWFDHENH 9.387286515457967 91.0548_54.9;105.0691_42.0 2 18 1075 1075_CNP0262310 0.35331667733723615
0.0821053858257057 InChI=1S/C20H22O2/c1-15(21)18-12-13-20(14-19(18)22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,22H,12-14H2,1H3 696.0;1144.0;1144.0 2 71.0487:C([C])([C][C])=O;91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C] 294.161979944 CNP0069558 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+ UHFFFAOYSA CLVLAVFCIQZXKQ 8.641505279030643 71.0487_41.0;91.0548_54.9;105.0691_42.0 3 18 1075 1075_CNP0069558 0.3868095490885434
0.0689714165475161 InChI=1S/C15H22N2O4/c1-10-4-3-5-14(17-10)21-9-15(8-16-11(2)18)6-12(19)13(20)7-15/h3-5,12-13,19-20H,6-9H2,1-2H3,(H,16,18) 1056.0;1674.0 2 71.0487:[C]([C])[C]([C])[O];107.0493:[c]([c][c][c]O[C])[c][C] 294.157957184 CNP0012550 C15H22N2O4 71.0487:[C4H6O]+H+;107.0493:[C7H8O-H]+ UHFFFAOYSA GIZSUGLIOIFUKT 7.259168862111116 71.0487_41.0;107.0493_119.9 2 18 1075 1075_CNP0012550 0.3317668831113429
0.0572992934160135 InChI=1S/C17H25ClNO/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19/h6-9,15,17,20H,1-5,10-13H2/q+1 796.0;643.0 2 71.0487:[C]([C])[C][C][O];91.0548:[c]1[c]c([c][c][c]1)[C] 294.16191852009 CNP0386871 C17H25ClNO+ 71.0487:[C4H8O-H]+;91.0548:[C7H6]+H+ UHFFFAOYSA IJDFDCJKZVZTEL 6.030690210631512 71.0487_41.0;91.0548_54.9 2 18 1075 1075_CNP0386871 0.3282272416746393
0.0204638115011715 InChI=1S/C15H22N2O4/c18-12-5-2-8-16-9-3-7-15(21,14(16)20)10-17-11(12)4-1-6-13(17)19/h11,21H,1-10H2 653.0 2 71.0487:[C][C][C][C]=O 294.157957184 CNP0209251 C15H22N2O4 71.0487:[C4H6O]+H+ UHFFFAOYSA ADJVGFOQJKJKES 2.1537945816594277 71.0487_41.0 1 18 1075 1075_CNP0209251 0.3038105162448453
1.0 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h6-7,29,32H,3-5,8-22H2,1-2H3 348.0;696.0;612.0;1144.0;448.0;796.0;1508.0;796.0;448.0;1144.0;448.0;708.0;708.0;808.0;1144.0;348.0;348.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C]=[C][O];85.1009:[C]([C])[C][C][C]=[C];86.1043:[C]([C])[C][C][C][C];94.0355:[C]([C])[C][C][C][C]=O;95.0851:[C]([C])[C][C]=[C][C][C];99.1179:[C]([C])[C][C][C]=[C][C];141.0909:[C]([C])[C][C][C][C]=C([C]=O)[O];141.1637:[C]([C])[C][C][C]=[C][C][C][C][C];149.0231:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0264:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;151.0276:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;155.1046:[C]([C])[C][C][C][C][C]=C([C]=O)[O];167.0333:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];168.0378:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];179.0951:[C]([C])[C][C][C][C][C][C][C]=C([C]=O)[O] 446.339609952 CNP0301117 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H13+H]+H+;141.0909:[C8H11O2+H]+H+;141.1637:[C10H19+H]+H+;149.0231:[C8H5O3]+;150.0264:[C8H5O3]+H+;151.0276:[C8H5O3+H]+H+;155.1046:[C9H13O2+H]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA UTDDXZOYFWRGBB 68.57240258070051 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0301117 0.7040588935209321
0.9335201154787252 InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3 348.0;796.0;348.0;808.0;348.0;348.0;1584.0;1684.0;348.0;708.0;796.0;360.0;720.0;820.0;920.0;1572.0;920.0;896.0;896.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C][C][C][C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[c]([c][c])[c][c][C]=O;94.0355:[c]([c][c])[c][c][C]=O;99.1179:[C]([C])[C][C][C]([C])[C];121.0281:[c]1[c][c][c]c([c]1)C(=O)[O];141.0909:[C]([C][C][C][C]O[C]=O)[C][C];141.1637:[C]([C][C][C][C])[C][C][C]([C])[C];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0264:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0276:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];155.1046:[C]([C][C][C][C]OC([c])=O)[C][C];167.0333:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];179.0951:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;302.1456:[C]([C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C])=O)[C] 446.33960995199993 CNP0323291 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H4O]+H+;94.0355:[C6H4O+H]+H+;99.1179:[C7H15]+;121.0281:[C7H4O2]+H+;141.0909:[C8H14O2-H]+;141.1637:[C10H21]+;149.0231:[C8H4O3]+H+;150.0264:[C8H4O3+H]+H+;151.0276:[C8H4O3+2H]+H+;155.1046:[C9H14O2]+H+;167.0333:[C8H4O4+2H]+H+;179.0951:[C11H12O2+2H]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA ZVFDTKUVRCTHQE 64.01371717578918 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;179.0951_6.0;302.1456_8.1 19 32 1844 1844_CNP0323291 1.0
0.9237924116770492 InChI=1S/C24H42N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h27H,2-18H2,1H3,(H4,25,26,28) 348.0;796.0;348.0;448.0;348.0;348.0;1201.0;2021.0;1409.0;348.0;1191.0;348.0;1213.0;1201.0;1058.0;753.0;348.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[N]C(=[N])[N];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[C]([C])[C][c]nc=[N];94.0355:[c]([C])n([C])c(=[N])[n];95.0851:[C]([C])[C][C][C][C][c];99.1179:[C]([C])[C][C][C][C][C];141.0909:[C]([C][C][N]C(=[N])[N])[C]O[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C]1[C][C]n(c1[c]C(=O)[O])c=[N];155.1046:[C]1[C][C]nc1[c]C(=O)O[C][C];179.0951:[C]([C][C])[C]OC([c]c1[C][C][C]n1)=O;301.141:[C]([C][C][N][C]=[N])[C]OC(c1c([C][C])nc(=[N])n2[C][C][C]c12)=O;432.3057:[C]([C])[C][C][C][C][C][C][C][C]c1c(c2[C][C][C]n2c(=[N])n1)C(=O)O[C][C][C][C][N]C(=[N])[N] 446.336924584 CNP0079753 C24H42N6O2 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C3H8N3-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C5H7N2-2H]+;94.0355:[C4H5N3-H]+;95.0851:[C7H12-H]+;99.1179:[C7H15]+;141.0909:[C6H12N3O-H]+;141.1637:[C10H21]+;149.0231:[C7H7N2O2-2H]+;155.1046:[C8H10NO2+2H]+H+;179.0951:[C10H14NO2-H]+;301.141:[C15H20N5O2-H]+;432.3057:[C23H39N6O2]+H+ UHFFFAOYSA KRUORMCKORWKOO 63.34666515451483 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;149.0231_999.0;155.1046_7.4;179.0951_6.0;301.141_20.0;432.3057_13.8 17 32 1844 1844_CNP0079753 0.6268809558165739
0.896600813570387 InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h23,30-31H,4-20H2,1-3H3 348.0;796.0;348.0;1056.0;348.0;348.0;1684.0;1584.0;1256.0;348.0;1056.0;1056.0;348.0;1056.0;1056.0;808.0;1056.0;1156.0;1256.0;1572.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:c([C])([c][c][C])[c][O];94.0355:c([C])([c][c][C])[c][O];95.0851:[C]([C])[C][C][C][C][C];99.1179:[C]([C])[C][C][C][C][C];121.0281:c1([C])c([c]c([c][c]1)[O])[O];141.0909:[C]([C])[C][C][C][C]([C][C]=O)[O];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];150.0264:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];151.0276:c1([C])c(c([C])c([c]c1[O])[O])[O];155.1046:[C]([C])[C][C][C][C][C]([C][C]=O)[O];167.0333:c1([C])c([c]c(c([C]=O)c1[O])[O])[O];168.0378:c1([C])c([c]c(c([C]=O)c1[O])[O])[O];179.0951:[C]([C])[C][C][C][C][C]1[C]C([c][c]O1)=O;302.1456:[C]([C])[C][C][C][C][C][C][C]1[C]C(c2c([c]c(c([C])c2O1)[O])[O])=O 446.339609952 CNP0087661 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H13-2H]+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H13O2]+;141.1637:[C10H21]+;149.0231:[C8H5O3]+;150.0264:[C8H5O3]+H+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H5O4+H]+H+;168.0378:[C8H5O4+2H]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA BHWYIGCAPQMCPS 61.48207194233218 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 21 32 1844 1844_CNP0087661 0.6423773907946918
0.7992282945121919 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0264:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];168.0378:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0369552 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA SESLBPIXVOYQJJ 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0369552 0.617720223962152
0.7992282945121919 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-27(31-2)26(29)24-25/h19-22,24,29H,3-18,23H2,1-2H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[c][c]c([C]=[C]C(=O)[O])[c][c][O];150.0264:[c][c]c([C]=[C]C(=O)[O])[c][c][O];151.0276:[C](=[C]c([c])[c][c][O])C(=O)O[C];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];168.0378:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0377069 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA TYMRNQNDCQGMLC 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0377069 0.6176030326203854
0.7992282945121919 InChI=1S/C28H46O4/c1-24(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22-32-28(30)21-19-25-18-20-26(29)27(23-25)31-3/h18-21,23-24,29H,4-17,22H2,1-3H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C]([C])[C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C]([C])[C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0264:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];168.0378:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0425281 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA MWSZIMKFELTDLK 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0425281 0.617720223962152
0.7349467097242198 InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(31)22-20-25-19-21-26(29)27(30)24-25/h19-22,24,29-30H,2-18,23H2,1H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;712.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1572.0;1572.0;1572.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0264:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];168.0378:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O 446.33960995199993 CNP0165469 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H6O2-H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA HEWHLFWASLHENG 50.39706165457044 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 19 32 1844 1844_CNP0165469 0.5890809057034737
0.6333874495833561 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(30)32-23-18-19-25-21-22-26(29)27(24-25)31-2/h18-19,21-22,24,29H,3-17,20,23H2,1-2H3 348.0;796.0;348.0;708.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1772.0;1672.0;1572.0;696.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C]C(=O)O[C][C]=[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C](=[C][C]O[C]=O)[c][c][c][c][O];150.0264:[C](=[C][C]O[C]=O)[c][c][c][c][O];151.0276:[C](=[C][C]O[C]=O)[c][c][c][c][O];155.1046:[C]([C])[C][C][C]C(=O)O[C][C]=[C];179.0951:[C]([C])[C][C][C]C(=O)O[C][C]=[C][c][c];302.1456:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O] 446.339609952 CNP0211673 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H7O3-2H]+;150.0264:[C8H7O3-H]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA RQJUAEBONLZLLI 43.43289918239304 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 18 32 1844 1844_CNP0211673 0.5435258831866905
0.5253077715510919 InChI=1S/C28H46O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9,11,17-26H,7-8,10,12-16H2,1-6H3 696.0;796.0;696.0;1056.0;696.0;796.0;1256.0;1156.0;808.0;908.0;696.0;460.0;920.0;820.0;1044.0;820.0;720.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[C](=[C])[C]([C][C])[C]=O;94.0355:[C](=[C])[C]([C][C])[C]=O;95.0851:[C]1[C][C]([C])[C][C][C]1;99.1179:[C]1[C][C]([C])[C][C][C]1;141.0909:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;141.1637:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];150.0264:[C]1=[C][C]([C][C][C]1[C]=O)C(=O)[O];151.0276:[C]1=[C][C]([C][C][C]1[C]=O)C(=O)[O];155.1046:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;167.0333:[C]1=[C][C]([C][C][C]1C(=O)[O])C(=O)[O];168.0378:[C]1=[C][C]([C][C][C]1C(=O)[O])C(=O)[O];179.0951:[C]1=[C][C]([C][C][C]1)C(=O)O[C][C][C][C] 446.339609952 CNP0035542 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H8O4-H]+;168.0378:[C8H8O4]+;179.0951:[C11H15O2]+ UHFFFAOYSA GNVGQELMUVQTKO 36.021615989572126 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0035542 0.5331901892656266
0.5253077715510919 InChI=1S/C28H46O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9,17-20,22-26H,7-8,10-16H2,1-6H3 696.0;796.0;696.0;1056.0;696.0;796.0;1256.0;1156.0;808.0;908.0;696.0;460.0;920.0;820.0;1044.0;820.0;720.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[C][C]=C([C][C])[C]=O;94.0355:[C][C]=C([C][C])[C]=O;95.0851:[C]1[C][C]([C])[C][C][C]1;99.1179:[C]1[C][C]([C])[C][C][C]1;141.0909:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;141.1637:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];150.0264:[C]1[C]=C([C][C][C]1[C]=O)C(=O)[O];151.0276:[C]1[C]=C([C][C][C]1[C]=O)C(=O)[O];155.1046:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;167.0333:[C]1[C]=C([C][C][C]1C(=O)[O])C(=O)[O];168.0378:[C]1[C]=C([C][C][C]1C(=O)[O])C(=O)[O];179.0951:[C]1[C][C]([C])[C][C]([C]1)OC(C(=[C])[C])=O 446.339609952 CNP0063055 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H8O4-H]+;168.0378:[C8H8O4]+;179.0951:[C11H15O2]+ UHFFFAOYSA VPVSCDLLMXELSN 36.021615989572126 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0063055 0.544621852940747
0.5110039399554719 InChI=1S/C24H42N6O2/c25-10-5-12-27-14-7-16-28-15-6-13-26-11-2-1-3-17-29-23(32)18-20-19-30-21-8-4-9-22(31)24(20)21/h4,8-9,19,26-28,30-31H,1-3,5-7,10-18,25H2,(H,29,32) 653.0;710.0;610.0;610.0;1225.0;1325.0;1529.0;908.0;1529.0;753.0;1324.0;1629.0 2 57.0703:[C][C][C][C];69.0702:[C]([C][C][C])[C];71.0854:[C]([C][C][C])[C];86.1043:[C]([C][C][C])[C][N];93.0344:[c]1[c][c]c([c][c]1)[O];94.0355:[c]1[c][c]c([c][c]1)[O];117.054:[c]1[c][c][c]c2[c][c]nc12;121.0281:c1([C]C(=[N])[O])[c]n[c][c]1;141.0909:[C]([C][C][C]N=C([C])[O])[C][N];149.0231:c1([C]C(=[N])[O])[c]n[c]c1[c][O];204.1315:[C]([C][C][C]N=C([C]c1[c]nc([c])[c]1)[O])[C];432.3057:[C]([C][C][C]N=C([C]c1[c]nc([c])c1c([c])[O])[O])[C][N][C][C][C][N][C][C][C][N][C][C][C][N] 446.336924584 CNP0294253 C24H42N6O2 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;86.1043:[C5H11N]+H+;93.0344:[C6H4O]+H+;94.0355:[C6H4O+H]+H+;117.054:[C8H4N+2H]+H+;121.0281:[C6H5N2O]+;141.0909:[C7H14N2O-H]+;149.0231:[C7H6N2O2-H]+;204.1315:[C12H16N2O]+;432.3057:[C23H41N6O2-H]+ UHFFFAOYSA OAUWKHSGCCPXOD 35.04076789095073 57.0703_10.6;69.0702_7.8;71.0854_24.3;86.1043_6.4;93.0344_6.0;94.0355_6.1;117.054_9.0;121.0281_27.1;141.0909_9.4;149.0231_999.0;204.1315_6.0;432.3057_13.8 12 32 1844 1844_CNP0294253 0.44682090406170905
0.393766659297648 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1492.0;1392.0;1044.0;348.0;1492.0;1244.0;1256.0;696.0;1592.0;1492.0;1492.0;1492.0;1392.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]([C])[C][C]=[C][C]=O;94.0355:[C]([C])[C][C]=[C][C]=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C]=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C]=O)([C]1[C])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];150.0264:[C]1=[C]C([C]([C]([C])C1([C])[O])[O])=O;151.0276:[C]1=[C]C([C]([C]([C])C1([C])[O])[O])=O;155.1046:[C]([C][C]([C])[O])[C]([C])[C]([C][C])[O];173.1166:[C]1[C][C]([C][C](C1([C])[C]([C])[O])[O])[O];179.0951:[C]([C])[C]1C(=[C][C]=O)[C]([C][C][C]1[C])[O];302.1456:[C]1[C][C][C]2[C][C]C3(C(=[C]C(C4([C][C]([C][C]C34[C])[O])[O])=O)[C]12)[O] 446.33960995199993 CNP0163569 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H11]+;99.1179:[C7H15]+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA WNCDXWLLIJDSNA 27.00152588421586 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0163569 0.45065577096261483
0.343797324170025 InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(29)32-23-18-17-19-25-21-22-26(30-2)27(24-25)31-3/h17,19,21-22,24H,4-16,18,20,23H2,1-3H3 348.0;796.0;348.0;708.0;348.0;348.0;1584.0;1572.0;1784.0;348.0;808.0;696.0;348.0;696.0;448.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]([c])[c]c([c])O[C];94.0355:[C](=[C])[c][c][c]O[C];95.0851:[C]([C]=[C]c([c])[c])[C];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c][c][c]c(c1[O])O[C];141.0909:[C]([C])[C]C(=O)O[C][C][C]=[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];155.1046:[C]([C])[C][C]C(=O)O[C][C][C]=[C];179.0951:[C][C]=[C]c1[c][c]c(c([c]1)O[C])O[C];302.1456:[C]([C])[C][C][C][C]C(=O)O[C][C][C]=[C]c1[c][c]c(c([c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
0.3242593298533509 InChI=1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1492.0;1392.0;1044.0;348.0;1244.0;1639.0;696.0;1244.0;1392.0;1592.0;1439.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C](=[C])C([C]([C])[C])=O;94.0355:[C](=[C])C([C]([C])[C])=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1=[C][C]C([C][O])([C]([C])[C]1)[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1=[C][C]C([C]([C])[O])([C]C1=O)[O];155.1046:[C]1([C][C][O])[C][C]([C])[C][C]([C]1)[O];173.1166:[C]1[C][C]([C]([C]([C])[C]1[C]([C])[O])[O])[O];179.0951:[C]1=[C][C]C2([C]([C][C][C]C2([C])[C]1)[O])[O];302.1456:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C][C]4[C][C]([C]3C2([C])C1=O)[O])[O])[O] 446.33960995199993 CNP0103508 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA LHCJUGVREBOUPD 22.23524130725214 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 18 32 1844 1844_CNP0103508 0.4227291222849714
0.3157842365136985 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,15-18,20-26,30-32H,6-7,9-14H2,1-5H3 696.0;796.0;348.0;1392.0;348.0;348.0;1244.0;1144.0;1244.0;348.0;696.0;696.0;696.0;1392.0;796.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C][C]([C]=O)[C]1;94.0355:[C]1[C][C][C]([C]=O)[C]1;95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C][C][C]([C])[C]([C])[C];141.0909:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];155.1046:[C][C]=C1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C]=C2[C][C]([C][C](C2([C])[C][C]1)[O])[O];302.1456:[C]1[C]=C2[C][C]([C][C]([C]2[C]3[C]1[C]4[C][C][C]C4([C][C]3[O])[C]=O)[O])[O] 446.339609952 CNP0264703 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H13-2H]+;99.1179:[C7H15]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA IWGWPVDUFIKVSN 21.654083794856483 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 16 32 1844 1844_CNP0264703 0.4100554690945921
0.3044905951475219 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h16-23,29,31H,7-15H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1592.0;1044.0;348.0;1244.0;696.0;696.0;1244.0;1392.0;1044.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C])([C])C1([C])[C]O1;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]C2([C]O2)[C]1[C])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];155.1046:[C][C][C][C]1[C]([C][C]([C][C])[O])O1;179.0951:[C]1[C][C]C2([C])[C][C][C]C([C]12)([C]=O)[O];302.1456:[C]1[C][C][C]2[C][C][C]3[C]4C5([C][C]([C][C]C5([C])C(C3([C]12)[O])=O)[O])O4 446.33960995199993 CNP0104065 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA ORJCVBFQWXNRJY 20.87965167249297 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 16 32 1844 1844_CNP0104065 0.3904142715934749
0.288802347747519 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30H,7-14H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1044.0;348.0;1244.0;1592.0;696.0;1244.0;1592.0;1416.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C][C][C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:C([C])([C]([C])C1([C])[C]([C])O1)=O;141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1([C]C([C]C2([C]1)[C]([C])O2)=O)[O];155.1046:[C]1[C][C]2[C]([C]([C])[C]1[C]([C])[O])O2;179.0951:[C]1([C]C(C2([C])[C][C][C][C][C]2[C]1)=O)[O];302.1456:[C]1[C][C][C]2[C][C]([C]3[C]([C][C]4C5([C][C]([C]C(C35[C])=O)[O])O4)[C]12)[O] 446.33960995199993 CNP0247916 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA GLJKDOOTTFSYAH 19.80387085599434 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 15 32 1844 1844_CNP0247916 0.3854402856063619
0.2435613920507327 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;1508.0;1244.0;696.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]([C])([C])C1([C])[C]O1;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.0281:[C]1[C][C]2[C]([C]([C])C1=O)O2;121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C2([C]O2)[C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];151.0276:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];155.1046:[C]1[C][C]([C]C2([C]([C])O2)[C]1[C])[O];179.0951:[C]1[C][C][C]C23[C]([C][C]C(C12[C])=O)O3 446.33960995199993 CNP0200111 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA NKDBUQIVVQRQDP 16.701589828818676 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0 16 32 1844 1844_CNP0200111 0.38071953966128486
0.2343341655213699 InChI=1S/C28H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(11-12-27(20,21)4)28(5)18(14-24(25)30)13-19(29)15-23(28)26(31)32/h14,16-17,19-25,29-30H,6-13,15H2,1-5H3,(H,31,32) 348.0;796.0;348.0;1392.0;348.0;348.0;1044.0;696.0;696.0;1244.0;1392.0;696.0;1244.0;1639.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C][C])[C]([C])[C];86.1043:[C]([C][C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C][C][C][C])[C][C];117.054:[C]([C])([C][C]C(=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C][C][C][C]([C])[C]([C])C(=O)[O];141.1637:[C]([C][C][C]([C])[C][C])[C]([C])[C];151.0276:C1([C][C]([C][C](C(=O)[O])[C]1)[O])=[C];155.1046:C1([C][C]([C][C]([C][O])[C]1[C])[O])=[C];179.0951:C1=2[C][C]([C][C]C1([C])[C][C][C]([C]2)[O])[O] 446.339609952 CNP0433180 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;95.0851:[C7H11]+;99.1179:[C7H14]+H+;117.054:[C5H8O3]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA QKUUBBQTLMCVGF 16.068856736543886 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0433180 0.38090474246342465
0.2308118407966605 InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)23-26(30)20-18-24-19-21-27(31)28(32)22-24/h9-10,19,21-22,26,30-32H,2-8,11-18,20,23H2,1H3 348.0;696.0;348.0;696.0;348.0;348.0;808.0;908.0;796.0;348.0;796.0;448.0;796.0;1572.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];95.0851:[C]([C])[C][C][C][C]=[C];99.1179:[C]([C])[C][C][C][C][C];141.0909:[C]([C])[C][C][C]C([C][C][O])=O;141.1637:[C]([C])[C][C][C][C][C][C][C]=[C];155.1046:[C]([C])[C][C][C][C]C([C][C][O])=O;179.0951:[C]([C])C([C][C]([C][C]c([c][c])[c])[O])=O 446.33960995199993 CNP0399907 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;95.0851:[C7H12-H]+;99.1179:[C7H15]+;141.0909:[C8H14O2-H]+;141.1637:[C10H19+H]+H+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA VFICMKUQMAPCOK 15.827322467501158 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0399907 0.36881581453118006
0.2295208738496573 InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31) 696.0;696.0;696.0;808.0;696.0;796.0;1772.0;1672.0;896.0;696.0;1056.0;2032.0;796.0;696.0;796.0;896.0 2 57.0703:[C]([C])([C])[C];69.0702:[C][C][C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C]=O;85.1009:[C]([C][C])[C]([C])[C];86.1043:[C]([C][C])[C]([C])[C];93.0344:[C]1[C][c][c]O[C]1[C];94.0355:[c]([C])c([c][c][C])[O];95.0851:[C]([C][C][C][C])[C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.0281:c1([C])[c]c([c][c]c1[O])[O];121.101:[C][C]c([c])[c]c([C])[c][C];141.0909:[C]([C][C][C]([C])C(=O)[O])[C][C];141.1637:[C]([C][C][C]([C])[C][C])[C]([C])[C];155.1046:[C]([C])[C][C][C][C][C]([C])C(=O)[O];179.0951:[C]1[C]c2[c]c([c]c([C])c2O[C]1[C])[O] 446.33960995199993 CNP0134974 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H13-2H]+;99.1179:[C7H14]+H+;121.0281:[C7H5O2]+;121.101:[C9H11+H]+H+;141.0909:[C8H14O2-H]+;141.1637:[C10H20]+H+;155.1046:[C9H16O2-H]+;179.0951:[C11H12O2+2H]+H+ UHFFFAOYSA WPZHQZIUOXUCOK 15.738797762292878 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 16 32 1844 1844_CNP0134974 0.3595253037761344
0.2276605596512377 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h15-16,18-26,30-32H,3,6-14H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1244.0;1144.0;1044.0;448.0;1244.0;796.0;1508.0;796.0;1392.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C][C]([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C][C][C]([C]=O)[C]1;94.0355:[C]1[C][C][C]([C]=O)[C]1;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C]1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C][C]C2([C][C]([C][C]([C])[C]12)[O])[C]=O 446.339609952 CNP0194250 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H16O3]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA NARNEIUJGBMDIR 15.611231548152256 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 16 32 1844 1844_CNP0194250 0.3515691720755697
0.2214718892331365 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16,18-20,22-25,29-31H,1,7-15H2,2-6H3 696.0;348.0;448.0;1044.0;448.0;796.0;1592.0;1156.0;448.0;1244.0;1244.0;696.0;1508.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0854:C(=[C])([C])[C][C];85.064:[C]([C][C]([C])[C])[O];85.1009:C(=[C])([C])[C]([C])[C];86.1043:[C]([C][C][C])[C][C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C]1[C][C][C][C][C]1[C];99.1179:[C][C][C]([C])C(=[C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C]([C][C]([C])[C]=[C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];141.1637:[C]([C][C]([C])[C][C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0428985 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H9+H]+H+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA FZSFVOZNJLROAJ 15.186859548802946 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0428985 0.37800541965073053
0.221282143336405 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16,18,20-26,29-32H,3,6-7,9-15H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;696.0;1508.0;696.0;1392.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C]=C1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C]=C2[C][C]([C][C](C2([C])[C][C]1)[O])[O] 446.339609952 CNP0256648 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA IDTMHOFYBYHYCU 15.173848216784243 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0256648 0.3484342803611047
0.2208829124018591 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-17,19-20,22-25,29-31H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;1508.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0244519 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA XHFAXVFEJWTPSR 15.146471992417888 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0244519 0.3777512538696824
0.2197846772690937 InChI=1S/C28H46O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14,16-26,29-31H,3,7-13H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;1056.0;1508.0;1056.0;696.0;1156.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][O])[C]([C])[C]([C]1)[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C]([C])[O])[C]([C])[C]([C]1)[O];173.1166:[C]1([C][C]([C]([C])[O])[C]([C])[C]([C]1)[O])[O];179.0951:[C]1[C][C]2[C]([C][C][C]C2([C])[C]([C]1)[O])[O] 446.33960995199993 CNP0018108 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA LCSOPIBBIPVMLB 15.07116337076563 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0018108 0.3456229957534741
0.2193501919665428 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17,19-22,24,29-32H,3,7-14,16H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1392.0;1244.0;1056.0;1508.0;1420.0;1060.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]([C])[C]1C(=[C][C][O])[C]([C][C][C]1[C])[O] 446.33960995199993 CNP0116426 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA HEKSXMVJDVSVQA 15.041369669683718 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0116426 0.3482584831911535
0.2173470997043918 InChI=1S/C28H46O4/c29-28(30)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-21-22-26-27(23-25)32-24-31-26/h21-23H,1-20,24H2,(H,29,30) 696.0;696.0;696.0;808.0;696.0;796.0;1168.0;1268.0;896.0;696.0;348.0;1572.0;696.0;448.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];95.0851:[C]([C])[C][C][C][C][C];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c][c][c]c2c1O[C]O2;121.101:[C]([C])[C][C][C]c([c][c])[c];141.1637:[C]([C])[C][C][C][C][C][C][C][C];179.0951:[C]([C])[C][C]c1[c][c]c2c([c]1)O[C]O2 446.33960995199993 CNP0080338 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;95.0851:[C7H13-2H]+;99.1179:[C7H14]+H+;121.0281:[C7H5O2]+;121.101:[C9H13]+;141.1637:[C10H20]+H+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA KLBSBBUHUGIULX 14.904012820677211 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.1637_38.5;179.0951_6.0 14 32 1844 1844_CNP0080338 0.3462729007014407
0.2169469785711009 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-23,25,29,31-32H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1392.0;1256.0;1244.0;1392.0;1508.0;1392.0;1639.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.0281:[C]1[C]C([C]([C])[C]([C]1)[O])=O;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]([C]([C])[C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C]1[C][C][C]([C]([C]1[C])[O])[O];173.1166:[C]1([C][C][C]([C])C([C]1)([C]([C])[O])[O])[O] 446.339609952 CNP0124073 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA MCQZOFFNRLHOQF 14.876575553244145 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 15 32 1844 1844_CNP0124073 0.34531244492926827
0.2141541961837414 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-22-14-24(30)23-13-19(29)11-12-27(23,6)28(22,32)25(31)15-26(20,21)5/h14,16,18-21,23-25,29-32H,3,7-13,15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;796.0;1508.0;960.0;1392.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];173.1166:[C]([C][C]([C])[O])[C]([C])[C]([C]([C])[O])[O];179.0951:[C]1[C][C]C2([C])[C][C]([C](C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0429475 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H16O3]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA HGKKMDQVDVBKFC 14.685067755057837 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0429475 0.3449193771505286
0.2058992357420157 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-25-24(31)15-20-14-21(30)10-11-27(20,16-29)28(25,32)13-12-26(22,23)5/h15,17,19,21-25,29-32H,3,6-14,16H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1508.0;1408.0;1044.0;448.0;1244.0;696.0;1508.0;1392.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C][C]([C][C][C]1)[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];173.1166:[C]([C][C]([C])[O])[C]([C][O])[C]([C][C])[O];179.0951:[C]1[C][C]C2([C])[C][C][C]([C]([C]12)[C][O])[O] 446.33960995199993 CNP0107625 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA HZSADHSTTKALKQ 14.119005284360066 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0107625 0.34322771629339416
0.20394210219803 InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3 696.0;796.0;696.0;1256.0;696.0;796.0;1256.0;1492.0;696.0;1244.0;1144.0;1492.0;696.0;1592.0;1256.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:C([C])([C][C][C])=O;85.1009:[C]([C])[C]([C])[C][C];86.1043:[C]([C])[C]([C])[C][C];94.0355:C([C])([C]([C])[C][C])=O;95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]C1([C])[C];141.0909:[C]1([C][C]([C])[C][C][C]1[O])[C]=O;141.1637:[C]([C])C([C])([C][C][C])[C][C][C];155.1046:C([C])([C]1[C][C]([C])[C][C][C]1[O])=O;173.1166:C([C])(=O)O[C]C([C])([C])[C][C][C][O];179.0951:C([C])([C]1[C]C([C])([C][C][C]1[O])[C][C])=O 446.33960995199993 CNP0278752 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H6O+2H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H14]+H+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;141.1637:[C10H19+H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA QYCIWRABWJCETB 13.98479993507768 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0278752 0.3597511347422958
0.1998686449603968 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-24,29-30,32H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1592.0;1044.0;448.0;1392.0;1244.0;1492.0;1508.0;1492.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C][C][C][C][C][C]=O;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C][O])([C][C][O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]([C][C]([C]([C])[C][C])[O])([C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C][C]([C])[C]([C][C]([C])[O])[O];173.1166:[C]1([C][C](C([C])([C][C])[C]([C]1)[O])[O])[O] 446.33960995199993 CNP0269047 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+ UHFFFAOYSA RQXFIFSIGRFXOD 13.705473185483427 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 15 32 1844 1844_CNP0269047 0.33743819630072336
0.1991901554816319 InChI=1S/C28H46O4/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(30)28(6)20(27)14-17(29)22-16(2)32-24(31-7)23(22)28/h16-20,22-24,29H,8-15H2,1-7H3 696.0;796.0;696.0;1392.0;696.0;796.0;1592.0;1492.0;696.0;1244.0;1056.0;1492.0;1392.0;1492.0;1156.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C][C][C][C])[O];85.1009:[C]([C])[C]([C])[C][C];86.1043:[C]([C])[C]([C])[C][C];94.0355:[C]([C][C]=O)[C]([C])[C];95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]C1([C])[C];141.0909:[C]1([C])[C]([C][C])[C][C](O[C])O1;141.1637:[C]([C])C([C])([C][C][C])[C][C][C];155.1046:[C]1([C])[C][C]([C](O[C])O1)[C]([C])[C];173.1166:[C]1([C])[C]([C][O])[C]([C](O[C])O1)[C][C];179.0951:[C]1([C])[C]2[C][C][C][C]([C])[C]2[C](O[C])O1 446.33960995199993 CNP0431208 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H14]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA LRVSOYBTZKMULO 13.658947531798791 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0431208 0.3370088323687481
0.1954373968024516 InChI=1S/C28H46O4/c1-17(2)18(3)15-22(30)19(4)21-7-8-23-25(21,5)11-10-24-26(6)12-9-20(29)16-27(26,31)13-14-28(23,24)32/h13-14,17-21,23-24,29,31-32H,7-12,15-16H2,1-6H3 696.0;796.0;348.0;1144.0;348.0;348.0;1592.0;1044.0;1191.0;1244.0;960.0;1639.0;696.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])C([C])=O;85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]=[C]C([C])([C][C])[O];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];141.1637:[C]([C])([C])[C]([C])[C][C][C]([C])[C];155.1046:[C]1[C][C]([C]C([C]=[C])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]=[C][C]([C]C12[C])[O])[O] 446.33960995199993 CNP0328310 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H7O+H]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA ZRGWVHMNUYCRPZ 13.401611852861826 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0328310 0.35810905511563823
0.1945566145308705 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h15,17-25,29-31H,3,7-14H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1404.0;1244.0;1404.0;1508.0;1404.0;1616.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C][O])([C][C][O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1([C][C](C([C])([C])[C][C]1)[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1([C][C](C([C])([C][C])[C][C]1)[O])[O];173.1166:[C]1([C][C]([C]([C])[C]([C]1)[C][C][O])[O])[O] 446.339609952 CNP0166860 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H8O3]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA YOFBMTWCZVDGEM 13.34121449634902 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 14 32 1844 1844_CNP0166860 0.33670847502360923
0.1902468768562856 InChI=1S/C28H46O4/c1-10-11-13-19(2)14-12-15-21(4)27-23(6)25(28(31-9)32-27)18-20(3)16-17-26(30-8)22(5)24(7)29/h12,14-19,22-23,25-28H,10-11,13H2,1-9H3 348.0;696.0;696.0;808.0;348.0;348.0;1256.0;1156.0;696.0;612.0;796.0;348.0;696.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C](=[C])[C]([C])[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])(C([C])=O)[C];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[C]=[C][C]=C([C])[C][O];94.0355:[C]=[C][C]=C([C])[C][O];95.0851:[C](=[C][C]=[C][C])[C][C];99.1179:[C]([C])[C][C][C]([C])[C];121.101:[C]([C])[C]([C])[C]=[C][C]=[C][C];141.0909:[C](=[C])[C]([C]([C])C([C])=O)O[C];155.1046:C([C])(=[C])[C]1[C]([C])[C][C](O[C])O1;179.0951:[C]=[C][C]=C([C])[C]1[C]([C])[C][C](O[C])O1 446.339609952 CNP0120339 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H10]+H+;99.1179:[C7H14]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA YRVMEHJHUWJJNF 13.045685429510174 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0120339 0.3448812738129004
0.1885561259239586 InChI=1S/C28H46O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-20,22-23,29H,8-16H2,1-7H3 1156.0;1392.0;1492.0;696.0;1492.0;1592.0;1256.0;1492.0;1592.0;1539.0;796.0;1592.0;796.0;1492.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:C([C])([C]([C])[C])=O;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]OC1([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];141.0909:[C]1[C][C](O[C])OC1([C])[C][C];141.1637:[C]([C])[C]([C])[C]([C][C])[C]([C])[C];155.1046:[C][C][C]C1([C])[C][C][C](O[C])O1;173.1166:[C]1[C][C](O[C])OC1([C])[C][C][C][O];179.0951:[C]1[C][C]([C][C]1)C2([C])[C][C][C](O[C])O2 446.33960995199993 CNP0316965 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA XXULJJXWGWVVFM 12.92974657591495 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0316965 0.33014694872517053
0.1880810152970881 InChI=1S/C28H46O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h16-23,29-30H,7-15H2,1-6H3 1156.0;808.0;708.0;808.0;708.0;808.0;1604.0;1056.0;1592.0;1604.0;1156.0;1056.0;808.0;708.0;1156.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]1[C][C]([C][C]1[C])[O];95.0851:[C]1[C][C][C][C][C]1[C];99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]1[C]O[C](C1([C])[O])[O];121.101:[C][C][C]1[C][C][C][C][C]1[C];141.0909:[C]1[C][C]([C]([C])[O])OC1([C])[C];155.1046:[C]1([C])[C][C]([C]([C])[O])OC1([C])[C];173.1166:[C]1([C])[C]C([C]([C])[O])([O])OC1([C])[C];179.0951:[C]1([C])[C]C2([C]([C])[C][C]O2)OC1([C])[C] 446.33960995199993 CNP0328621 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;117.054:[C5H6O3+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H16O2-H]+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA SSGAJDICBDUXSU 12.897167098738818 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0328621 0.3191295045592663
0.1855816286331679 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C]([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]([C])([C][C](C([C])([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0163209 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA ARFRYDAESWEWTO 12.725778150215646 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0163209 0.3332649766189686
0.1838921571498778 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-20,22-25,29-31H,9-15H2,1-6H3 696.0;960.0;348.0;1044.0;612.0;712.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0386549 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA XQXLKJKVUPEFQO 12.609927031514864 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0386549 0.3610768401047691
0.1823594367145615 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1420.0;1060.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]([C])[C]1C(=[C][C][O])[C]([C][C][C]1[C])[O] 446.33960995199993 CNP0299045 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA NYMHFYDQBMRBMB 12.504824708780694 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0299045 0.3318744789250226
0.1820457568828118 InChI=1S/C28H46O4/c1-16(2)18(15-29)7-6-17(3)21-8-9-22-20-13-24(31)23-12-19(30)10-11-27(23,4)26(20)25(32)14-28(21,22)5/h13,16-19,21-24,26,29-31H,6-12,14-15H2,1-5H3 696.0;696.0;796.0;796.0;796.0;896.0;908.0;808.0;1244.0;796.0;1244.0;960.0;796.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];99.1179:[C]([C])[C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];141.1637:[C]([C][C]([C])[C][C])[C][C]([C])[C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0434185 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H13-2H]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA SSZZQNXSDLMPKF 12.483314929076505 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0434185 0.35121611344360465
0.180358521097027 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,10,16-20,22-25,29-32H,9,11-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1044.0;1156.0;1392.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C][C][C])[C]([C])[C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]=1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])=C1[C]([C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0214072 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H13]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA RAPOCBSGSDLPRY 12.367617117525109 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0214072 0.32975952901809463
0.1795567315384709 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-20,22,24-25,29-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1156.0;1392.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])C1=C([C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0201012 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA WHUHGDKCTXRPAK 12.312636481130795 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0201012 0.3326852770277865
0.1785996831972859 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-21,24-25,29-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1156.0;1592.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]=C([C][C]1[C])[C]([C][O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])[C]1C(=[C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0222964 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H12O2+2H]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA JYZONTNDJOOGSM 12.247009376989864 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0222964 0.3312849532267384
0.1781853932230682 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-23,25,29,31-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1492.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C][O])(C1([C])[C])[O])[O];179.0951:[C]([C])[C]1[C]([C][C][C][C]1[C])C([C][O])=O 446.339609952 CNP0150958 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA GRFJVVZMRWJVBX 12.218600518092662 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0150958 0.3378982157279619
0.1773016247974424 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-25(20,5)13-12-22-26(6)14-11-19(29)15-27(26,31)23(30)24-28(21,22)32-24/h7,16,18-24,29-31H,8-15H2,1-6H3 896.0;696.0;612.0;1392.0;448.0;1244.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1492.0;1492.0 2 57.0703:[C][C]=[C][C];69.0702:[C]([C])C([C])=[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C([C])=[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C]=[C][C])[C]([C])[C];99.1179:[C][C]=C([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C][O])(C1([C])[C])[O])[O];179.0951:[C]([C])[C]1[C]([C])[C][C][C]C12[C]([C][O])O2 446.33960995199993 CNP0020119 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA FFOSUSIXHIVRBJ 12.157998393822536 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0020119 0.3374843102847094
0.1757367118937375 InChI=1S/C28H46O4/c1-18(2)28(17-29,32-31)15-10-19(3)23-8-9-24-22-7-6-20-16-21(30)11-13-26(20,4)25(22)12-14-27(23,24)5/h6,17-19,21-25,30-31H,7-16H2,1-5H3 696.0;1044.0;1144.0;708.0;1144.0;1244.0;1508.0;1044.0;1144.0;348.0;1056.0;494.0;348.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])[C][C]=O;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C][C]([C])[C][C];117.054:[C]([C])([C])[C]([C]=O)O[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];155.1046:[C]([C][C][C])C([C]=O)([C]([C])[C])[O];173.1166:[C]([C][C][C])C([C]=O)([C]([C])[C])O[O] 446.339609952 CNP0320794 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;155.1046:[C9H15O2]+;173.1166:[C9H17O3]+ UHFFFAOYSA YZHMLJWUGIVIOW 12.050688556185948 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;155.1046_7.4;173.1166_12.1 13 32 1844 1844_CNP0320794 0.3331031119027976
0.1753569943408371 InChI=1S/C28H46O4/c1-17(2)7-8-18(3)22-9-10-23-21-15-25(30)28(31)16-20(32-19(4)29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-18,20-25,30-31H,9-16H2,1-6H3 612.0;348.0;448.0;1392.0;896.0;1044.0;448.0;1492.0;1244.0;1056.0;1056.0;1156.0;1256.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]=[C][C]([C])[C];71.0854:[C]=[C][C]([C])[C];85.064:[C]([C][C][O])[C][C];85.1009:[C](=[C][C][C])[C][C];95.0851:[C](=[C][C][C])[C]([C])[C];99.1179:[C](=[C][C]([C])[C])[C][C];117.054:C([C])(=O)O[C][C][C][O];121.101:[C](=[C][C][C])[C]([C])[C][C][C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C][C][C]C12[C])[O])[O] 446.33960995199993 CNP0211371 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA ZKBMRRXUUXSAMB 12.024650411281504 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0211371 0.35873569386489446
0.1731644912937117 InChI=1S/C28H46O4/c1-17(2)27(16-32-27)13-8-18(3)21-6-7-22-20-14-24(30)28(31)15-19(29)9-12-26(28,5)23(20)10-11-25(21,22)4/h17-18,20-24,30-31H,6-16H2,1-5H3 696.0;1044.0;1144.0;348.0;1144.0;1244.0;1044.0;1144.0;1492.0;1244.0;1256.0;1604.0;1256.0;1056.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])[C]1[C]O1;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C][C]([C])[C][C];117.054:C([C])([C][C]([C][O])[O])=O;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C]C([C]C([C])([C]1[C])[O])=O;141.1637:[C]([C][C]([C])[C][C])[C][C]([C])[C];155.1046:[C]1[C]C([C]C([C][C])([C]1[C])[O])=O;179.0951:[C]1[C]C([C]C2([C][C][C][C]C12[C])[O])=O 446.33960995199993 CNP0430193 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA JAYAFRXVQSSHTJ 11.874305209674612 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0430193 0.32488828058566094
0.1677072044529253 InChI=1S/C28H46O4/c1-24(2)12-13-28(15-24)11-8-18-17(22(28)31)6-7-20-25(18,3)10-9-21-26(20,4)14-19(30)23(32)27(21,5)16-29/h6,18-23,29-32H,7-16H2,1-5H3 696.0;796.0;696.0;1392.0;696.0;796.0;1856.0;1592.0;796.0;796.0;1156.0;1044.0;1044.0;696.0 2 57.0703:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0854:C([C])([C])([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C][C]C([C])([C])[C];86.1043:[C][C]C([C])([C])[C];93.0344:[C]1[C][C][C][C]([C]1)[O];94.0355:[C][C][C]C(=[C])[C][O];95.0851:[C]1[C]C([C])([C])[C][C]1;117.054:[C]([C][O])([C]([C])[C][O])[O];121.101:[C]1[C]C([C])([C])[C]C1([C])[C];141.0909:[C]1([C][C]([C])[C][C]([C])[C]1[O])[O];155.1046:[C]1([C][C]([C])[C]([C])[C]([C])[C]1[O])[O];173.1166:[C]1([C][C]([C])[C]C([C])([C][O])[C]1[O])[O] 446.339609952 CNP0081192 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;117.054:[C5H10O3-H]+;121.101:[C9H14-H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+ UHFFFAOYSA ICKMIGJLLZQEBK 11.500085939429848 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 14 32 1844 1844_CNP0081192 0.3243929727552777
0.1662232964072395 InChI=1S/C28H46O4/c1-7-21(29)24-23(31)17(3)28(32-24)15-14-26(5)20-9-8-18-16(2)22(30)11-12-25(18,4)19(20)10-13-27(26,28)6/h16-18,21-24,29-31H,7-15H2,1-6H3 1256.0;1056.0;1256.0;796.0;1592.0;1404.0;1592.0;808.0;1156.0;1056.0;1056.0;696.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C][C][C]([C][C])[O];85.1009:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]([C])[C]([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]([C])[C]([C]([C][O])[O])[O];121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];141.0909:[C]([C])[C][C]1[C]([C]([C])[C]O1)[O];155.1046:[C]([C])[C][C]1[C]([C]([C])[C]([C])O1)[O];173.1166:[C]([C])[C]([C]1[C]([C]([C])[C]([C])O1)[O])[O];179.0951:[C]1[C][C]([C])[C]([C])C12[C]([C])[C]([C]O2)[O] 446.33960995199993 CNP0194247 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H8+2H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;117.054:[C5H10O3-H]+;121.101:[C9H14-H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA RCRAOVCUQYSARF 11.39833079952834 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0194247 0.338347532491181
0.1647914500923527 InChI=1S/C28H46O4/c1-17(19(3)16-29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,14,17-20,22-25,29-32H,8-13,15-16H2,1-5H3 796.0;708.0;808.0;960.0;896.0;1592.0;708.0;1392.0;908.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C][C][C][C]=[C][C][O];95.0851:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0351482 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA MLGXWUJUDAONDC 11.300145657590228 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0351482 0.3251387028956416
0.1645751906724373 InChI=1S/C28H46O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,15,17-19,21-24,29-32H,9-14,16H2,1-6H3 896.0;708.0;808.0;960.0;896.0;1592.0;708.0;1392.0;908.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C](=[C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C][C][C][C]=[C][C][O];95.0851:[C](=[C])[C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0323359 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA DSFNMFGLNNWFML 11.285316229585924 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0323359 0.3250453787758236
0.1645628251456788 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)25-22(31)13-20-24-21(30)12-18-11-19(29)9-10-27(18,5)26(24)23(32)14-28(20,25)6/h12,15,17,19-26,29-32H,3,7-11,13-14H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1508.0;1044.0;448.0;1244.0;1044.0;696.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C1([C])[C][C][O])[O];155.1046:[C]1[C][C]([C]C(=[C][C][O])[C]1[C])[O];179.0951:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])[O])[O] 446.339609952 CNP0435134 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA VVKLXTWRXYGASH 11.284468295706915 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0435134 0.3252987025520801
0.1645446766953794 InChI=1S/C28H46O4/c1-16(2)17(3)9-14-28(6,32)23-8-7-18-24-19(10-12-27(18,23)5)26(4)13-11-21(29)25(31)20(26)15-22(24)30/h15-16,18-19,21-25,29-32H,3,7-14H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;448.0;1160.0;1044.0;448.0;1492.0;908.0;696.0;1492.0;1056.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C](=[C][C][O])[C]([C][O])[O];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];141.0909:[C]1[C][C]([C](C(=[C])[C]1[C])[O])[O];155.1046:[C]1[C][C]([C](C(=[C])C1([C])[C])[O])[O];179.0951:[C]1[C][C][C](C2=[C][C]([C][C]C12[C])[O])[O] 446.33960995199993 CNP0282446 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA SGWDQHWPDIZJSV 11.283223812866767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0282446 0.3245269042488118
0.1643932108277663 InChI=1S/C28H46O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16,19-25,29-32H,3,7-13,15H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;448.0;1160.0;1508.0;1392.0;448.0;908.0;1044.0;696.0;796.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])[C]([C])C([C])=[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];141.0909:[C]([C][C]=[C])C([C])([C][C][O])[O];155.1046:[C]1[C][C]([C]C(=[C][C][O])[C]1[C])[O];179.0951:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])[O])[O] 446.33960995199993 CNP0129105 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA WSMFTAOUFQTYDT 11.272837434415568 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0129105 0.32537820573343623
0.1609878886487433 InChI=1S/C28H46O4/c1-16(2)17(3)13-24(31)28(6,32)25-23(30)15-22-20-8-7-18-14-19(29)9-11-26(18,4)21(20)10-12-27(22,25)5/h7,16,19-25,29-32H,3,8-15H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;1144.0;448.0;1144.0;1508.0;708.0;1044.0;1056.0;796.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C](=[C])[C][C]([C])[O];85.1009:[C]([C])([C])C(=[C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])([C])C(=[C])[C][C];117.054:[C]([C][O])C([C])([C][O])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])C(=[C])[C][C]([C]([C])[O])[O];155.1046:[C]([C])C(=[C])[C][C](C([C])([C])[O])[O];173.1166:[C](=[C])[C][C](C([C])([C][C]([C])[O])[O])[O] 446.33960995199993 CNP0111428 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+ UHFFFAOYSA ABAPYVVRZZEXPC 11.039326311038616 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 12 32 1844 1844_CNP0111428 0.32219147149068084
0.1594727670960606 InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3 696.0;1044.0;348.0;796.0;908.0;1244.0;1144.0;1044.0;1244.0;1244.0;1244.0;1244.0;696.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C]C([C][C][C]1)=O;94.0355:[C]1[C]C([C][C][C]1)=O;95.0851:[C]1[C][C]C([C])([C])[C]1;121.0281:[C]1[C]C([C][C]([C]=O)[C]1)=O;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]([C])[C]([C]([C]([C])[C][C])[O])[O];155.1046:[C]([C])[C]([C])[C]([C]([C]([C])[C])[O])[O];179.0951:[C]1[C]C([C][C]2C([C][C][C]C12[C])=O)=O 446.339609952 CNP0294347 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H15O2-2H]+;155.1046:[C9H17O2-2H]+;179.0951:[C11H14O2]+H+ UHFFFAOYSA SVBMASFUJDIDJC 10.93543078596936 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0294347 0.3071591030237301
0.1594727670960606 InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3 696.0;1044.0;348.0;796.0;908.0;1244.0;1144.0;1044.0;1244.0;1244.0;1244.0;1244.0;696.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C]2[C]([C][C]1)O2;94.0355:[C]1[C][C]2[C]([C][C]1)O2;95.0851:[C]1[C][C]C([C])([C])[C]1;121.0281:[C]1([C][C]2[C]([C][C]1)O2)[C]=O;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]([C])[C]([C]([C]([C])[C][C])[O])[O];155.1046:[C]([C])[C]([C])[C]([C]([C]([C])[C])[O])[O];179.0951:[C]1[C]C([C]2[C][C]3[C]([C]C2([C])[C]1)O3)=O 446.33960995199993 CNP0294397 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H15O2-2H]+;155.1046:[C9H17O2-2H]+;179.0951:[C11H14O2]+H+ UHFFFAOYSA WDGGOKUICSKRHH 10.93543078596936 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0294397 0.3235591245965036
0.158451670739162 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3 696.0;960.0;348.0;1392.0;612.0;712.0;1508.0;1408.0;1044.0;448.0;1244.0;696.0;1492.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C]([C][C][C]1)[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];155.1046:[C]1[C][C]([C]C(=[C])C1([C][O])[C])[O];179.0951:[C]1[C][C]C2([C])[C][C][C]C([C]12)([C][O])[O] 446.33960995199993 CNP0274562 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA SYIBODKBOJFRIS 10.865411755510426 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0274562 0.32231669268740104
0.1583689332914789 InChI=1S/C28H46O4/c1-15(2)16(3)23(30)25-28(6,31)24-22(32-25)14-21-19-8-7-17-13-18(29)9-11-26(17,4)20(19)10-12-27(21,24)5/h7,15-16,18-25,29-31H,8-14H2,1-6H3 696.0;1392.0;348.0;1144.0;796.0;908.0;808.0;1244.0;1508.0;1068.0;1056.0;1256.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])([C])[C]([C])[C][C];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])[C]([C])[C]([C][C]([C])[O])[O];155.1046:[C]1[C][C]2[C]([C]1[C])C([C])([C]O2)[O];173.1166:[C]([C])([C])[C]([C])[C]([C]([C]([C])[O])[O])[O];179.0951:[C]([C])C1([C])[C][C][C]2[C]1C([C])([C]O2)[O] 446.33960995199993 CNP0431327 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;121.101:[C9H12]+H+;141.0909:[C8H15O2-2H]+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H18O3-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA LYUCRTXGPSLVRS 10.8597382499394 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 12 32 1844 1844_CNP0431327 0.33477638332378973
0.1566228682024691 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-10-12-27(31)24-23(30)16-20-15-21(29)9-11-25(20,5)28(24,32)14-13-26(22,27)6/h7-8,17-22,24,29,31-32H,9-16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1592.0;1044.0;448.0;1244.0;1144.0;696.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C]([C])[O])[C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C][C]=O)[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]([C][C]=O)[C]1)[O];155.1046:[C]1[C][C]([C][C]([C][C]=O)[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]C([C][C](C12[C])[O])=O 446.33960995199993 CNP0072039 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H14O2]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA HYGBHWPLEUKJIK 10.740006371723712 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0072039 0.33295527439268746
0.1526630654476048 InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3 1156.0;1056.0;1156.0;808.0;1492.0;1508.0;1392.0;1492.0;1056.0;1056.0;1044.0;1056.0;696.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C][C][C]([C][O])[C];85.1009:[C]([C])[C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C][C]=C([C])[C]([C])[C];99.1179:[C]([C])[C][C]([C])[C][C];117.054:[C]([C][O])[C]O[C]([C])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]1[C][C][C]OC1([C])O[C][C];155.1046:[C]1[C][C]([C])[C]OC1([C])O[C][C];173.1166:[C]1[C][C]([C][O])[C]OC1([C])O[C][C] 446.339609952 CNP0085968 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H11+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+ UHFFFAOYSA YRUXDYYQHRQPTP 10.46847318307699 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 13 32 1844 1844_CNP0085968 0.32149109995924474
0.1507289659237471 InChI=1S/C28H46O4/c1-17(16-29)8-13-28(31-5)18(2)25-24(32-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,29-30H,7-16H2,1-5H3 696.0;708.0;1044.0;808.0;1056.0;1592.0;808.0;1244.0;1508.0;1392.0;1056.0;1044.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C]([C])[C]([C])O[C];85.1009:[C]([C])[C]([C])[C][C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C][C]=C([C])[C]([C])[C];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]1([C])[C][C]([C])OC1([C])O[C];155.1046:[C]([C])C1([C]([C])[C][C]([C])O1)O[C];173.1166:[C]([C][C]([C])[C][O])C([C][C])(O[C])[O];179.0951:[C]1([C])[C]2[C]([C][C][C]2[C])OC1([C])O[C] 446.339609952 CNP0076643 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H18O3-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA ZHIBERYBFVVFNK 10.33584733189588 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 12 32 1844 1844_CNP0076643 0.32675320715699374
0.1484048588056188 InChI=1S/C28H46O4/c1-16(24-15-23(25(30)32-24)26(2,3)31)20-8-9-21-19-7-6-17-14-18(29)10-12-27(17,4)22(19)11-13-28(20,21)5/h6,16,18-25,29-31H,7-15H2,1-5H3 1144.0;1044.0;708.0;1144.0;796.0;348.0;1508.0;1044.0;808.0;1056.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])C([C])([C])[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]1[C][C]C([C])([C])[C]1;117.054:[C]([C]C([C])([C])[O])([O])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])([C][C])[C]1[C][C][C]([O])O1;155.1046:[C]([C])[C]1[C][C]([C]O1)C([C])([C])[O];173.1166:[C]([C])[C]1[C][C]([C]([O])O1)C([C])([C])[O] 446.33960995199993 CNP0360943 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H10O3-H]+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H17O3]+ UHFFFAOYSA KVYAZGGZMOIATP 10.176477722950912 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 11 32 1844 1844_CNP0360943 0.32797410059936055
0.139160781340542 InChI=1S/C28H46O4/c1-16(13-22(31)24-25(2,3)32-24)19-9-12-27(5)20(19)15-21(30)23-26(4)10-8-18(29)14-17(26)7-11-28(23,27)6/h16-17,19-24,30-31H,7-15H2,1-6H3 1144.0;1044.0;1144.0;808.0;1144.0;1244.0;1244.0;1144.0;1044.0;1592.0;1244.0;1044.0;796.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]1([C])C([C])([C])O1;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C]C([C][C][C]1)=O;94.0355:[C]1[C]C([C][C][C]1)=O;95.0851:[C]1[C][C][C]([C])[C]1[C];99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C][C])[C]([C])[C]1[C];141.0909:[C]([C][C]([C]1C([C])([C])O1)[O])[C];155.1046:[C]([C])([C][C]([C]1C([C])([C])O1)[O])[C];179.0951:[C]1[C]C([C][C]C1([C])[C][C]([C][C])[O])=O 446.33960995199993 CNP0356702 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H12+2H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H16O2-H]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA QIMPSOXWCKBEBD 9.54258912152848 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0356702 0.3141226131486801
0.1370824991257397 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h6-7,17,19-25,29-32H,3,8-16H2,1-2,4-5H3 896.0;348.0;448.0;1492.0;1392.0;1508.0;1256.0;348.0;1392.0;1044.0;1492.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C][C][C][C]([C])[C];95.0851:[C]=[C]C(=[C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]([C][C]([C])[O])[C]([C][O])[C][C];155.1046:[C][C][C][C]([C][C][C]([C])[O])[C][O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O] 446.339609952 CNP0147043 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H13]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA IJPAWOHKBUAITQ 9.400076316818753 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 11 32 1844 1844_CNP0147043 0.30729754147332883
0.1368962711589022 InChI=1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3 696.0;1056.0;348.0;796.0;1044.0;708.0;808.0;1044.0;1044.0;1168.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C][C]([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C]C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0149979 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA LJBWFFAXMMVBPM 9.387306217704984 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0149979 0.3272119901515516
0.1313848965358769 InChI=1S/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3 696.0;1392.0;348.0;796.0;696.0;1191.0;1291.0;1044.0;1044.0;1191.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C]=O;85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C]C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0429498 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA HIFMMQXBNMUCMW 9.009378018281836 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0429498 0.3246809676010199
0.1301435738826486 InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3 696.0;808.0;796.0;708.0;808.0;1592.0;1244.0;1604.0;1404.0;1592.0;1504.0;808.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C][C][C]([C])[C][O];85.1009:[C]([C])[C][C][C][C];94.0355:[C]1([C])[C][C]([C])O[C]1;95.0851:[C]1[C][C][C]C1([C])[C];99.1179:[C][C][C][C][C][C][C];121.101:[C]([C])[C]1[C][C][C]C1([C])[C];141.0909:[C]1[C][C]([C])[C]OC1([C][C])[O];155.1046:[C]1[C][C]([C]C([C][C])([C]1[C])[O])[O];179.0951:[C]1[C][C]([C]C2([C][C][C][C]C12[C])[O])[O] 446.33960995199993 CNP0360274 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA KEOLCBLQBIWDBI 8.924257541572123 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 12 32 1844 1844_CNP0360274 0.29290319720676583
0.1299119881033169 InChI=1S/C28H46O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-19,21-25,29-32H,8-15H2,1-5H3 796.0;708.0;796.0;808.0;960.0;896.0;1408.0;1508.0;708.0;908.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C]1[C][C]([C][C]1[C])[O];95.0851:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C][C]([C])[C]12)[O])[O] 446.33960995199993 CNP0235080 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA XQTXVLLXJKFKLD 8.908377148279822 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0235080 0.30991191615642616
0.1276531576618114 InChI=1S/C28H46O4/c1-16(2)21(29)9-7-17(3)19-8-10-24-27(19,6)15-23(31)25-26(5)13-12-22(30)18(4)20(26)11-14-28(24,25)32/h7,9,16-20,22-25,30-32H,8,10-15H2,1-6H3 896.0;1044.0;1144.0;612.0;1508.0;1244.0;1144.0;1044.0;1592.0;1156.0;1492.0;1392.0;1244.0 2 57.0703:[C]=[C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])C([C])=O;85.1009:[C][C][C][C]([C])[C];93.0344:[C](=[C][C]([C])[C])[C]=O;94.0355:[C](=[C][C]([C])[C])[C]=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];141.0909:[C]([C][C][C]([C])[C]([C])[O])[C][O];155.1046:[C]1[C][C]C([C])([C])[C]([C][O])[C]1[O];179.0951:[C]1[C][C]([C][C]2[C][C][C]([C]C12[C])[O])[O] 446.33960995199993 CNP0297538 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA QYEJZXNEUPRUDH 8.753483717883366 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0297538 0.3178461926863295
0.121824245461751 InChI=1S/C28H46O4/c1-16-8-11-28(31-15-16)17(2)25-24(32-28)13-21-19-7-6-18-12-23(30-5)22(29)14-27(18,4)20(19)9-10-26(21,25)3/h16-25,29H,6-15H2,1-5H3 696.0;808.0;796.0;708.0;808.0;1592.0;1244.0;1604.0;1404.0;1492.0;796.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C][C][C]([C])[C][O];85.1009:[C]([C])[C]([C])[C][C];94.0355:[C]1([C])[C][C]([C])O[C]1;95.0851:[C]1[C][C][C]C1([C])[C];121.101:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]([C][C]1[C])[O])O[C];155.1046:[C]1([C])[C][C]([C]([C][C]1[C])[O])O[C];179.0951:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])O[C] 446.33960995199993 CNP0281833 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA JABLUDAEIABNKU 8.35378120389327 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0281833 0.2898577181461385
0.1209188436817499 InChI=1S/C28H46O4/c1-24-13-10-21-26(3,15-12-23(30)28(21,5)32)19(24)9-7-18-17(16-24)6-8-20-25(18,2)14-11-22(29)27(20,4)31/h6,18-23,29-32H,7-16H2,1-5H3 1492.0;1392.0;796.0;1492.0;1056.0;1592.0;1044.0;1392.0;1592.0;1392.0;796.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C][C][C][C]([C])[O];85.1009:[C]([C])[C][C]([C])[C];95.0851:[C]([C])[C]([C])[C][C]=[C];99.1179:[C]([C])C([C])([C])[C][C];121.101:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;141.0909:[C]1[C][C](C([C])([C][C]1[C])[O])[O];155.1046:[C]1[C][C](C([C])([C]([C])[C]1[C])[O])[O];179.0951:[C]1[C]=[C][C][C]2[C][C][C](C([C])([C]12)[O])[O] 446.33960995199993 CNP0103029 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;121.101:[C9H12]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA HYXMCEWNLCPXOD 8.291695628537754 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0103029 0.3025543066536896
0.1046584125073713 InChI=1S/C31H43NO/c1-19-8-13-31-20(2)9-11-29(17-25(19)31)27-26-22(6-7-23(26)16-28(29,31)3)15-24-21(5-4-14-33)10-12-30(24)18-32(27)30/h7,20-21,24,27,33H,4-6,8-18H2,1-3H3/p+1 696.0;1044.0;1144.0;796.0;1256.0;1392.0;1492.0;1492.0;1392.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C][C])[C][C][C];95.0851:[C]1[C]C([C])=C([C])[C]1;121.101:[C]1[C]C([C])=[C][C]1[C]([C])[C];173.1166:[C]=1[C]C=2[C][C]C3([C])[C][N+]3[C]C2C1[C];204.1315:[C]([C][C][O])[C]1[C][C]C23[C][N+]3[C][C]=[C][C][C]12 446.34174144809 CNP0029595 C31H44NO+ 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;95.0851:[C7H9+H]+H+;121.101:[C9H13]+;173.1166:[C12H14N]+H+;204.1315:[C13H19NO-H]+ UHFFFAOYSA VEOGWVAECSXZIG 7.176678795912492 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;121.101_6.1;173.1166_12.1;204.1315_6.0 9 32 1844 1844_CNP0029595 0.2768711829132978
0.0981500516571364 InChI=1S/C28H46O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-18,21-24,31-32H,7-16H2,1-6H3 1256.0;1056.0;1256.0;1392.0;796.0;1256.0;1244.0;1156.0;1392.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C][C][C][C]([C])[C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];141.0909:[C]([C][C]=O)[C]C([C])([C])[C][O];155.1046:[C]([C][C]=O)[C]C([C])([C])[C]([C])[O];179.0951:[C]1[C]C([C]([C])C([C])([C][C][C][O])[C]1)=O 446.33960995199993 CNP0320189 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H8+2H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA BKDDAPVFJMGFQO 6.730384855549712 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 9 32 1844 1844_CNP0320189 0.28074615128181185
1.0 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 348.0;796.0;348.0;720.0;348.0;1672.0;708.0;708.0;808.0;348.0;348.0;1772.0;908.0;1572.0;1772.0;1191.0 2 71.0854:[C]([C])[C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];121.0274:[c]1[c][c][c]c(c1[C]=O)[O];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])[C][C]OC([c][c][O])=O;149.0232:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0266:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.028:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.033:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0365:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];173.0789:[C]([C])[C][C]OC([c]c([c][O])[O])=O;189.0593:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;253.1817:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([c][c][O])=O;369.2946:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 71.0854:[C5H11]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;121.0274:[C7H4O2]+H+;141.1631:[C10H21]+;143.0671:[C7H9O3+H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;173.0789:[C8H10O4+2H]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H25O3]+;369.2946:[C22H38O4+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 127.982236082547 71.0854_30.0;83.0847_30.0;85.1011_71.4;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;173.0789_47.8;189.0593_60.7;253.1817_31.4;369.2946_30.7;419.347_42.8 16 32 1845 1845_CNP0184363 0.7302354296751086
0.9317152927678304 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 348.0;1408.0;796.0;348.0;1408.0;1408.0;348.0;1508.0;708.0;708.0;808.0;348.0;348.0;908.0;1144.0;796.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])[C]C(C([C][O])=O)=[C][O];149.0232:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0266:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;151.028:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;167.033:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];168.0365:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];189.0593:[C]([C])[C][C]C=1C([C]=C([C])C(C1[O])=O)=O;253.1817:[C]([C])[C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 119.24300656073189 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0276130 0.7973419467402433
0.9317152927678304 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 348.0;1408.0;796.0;348.0;1408.0;1408.0;348.0;1508.0;708.0;708.0;808.0;348.0;348.0;908.0;1144.0;796.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])C(=[C][O])C([C]O[C])=O;149.0232:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0266:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.028:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];167.033:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];168.0365:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];189.0593:[C]([C])[C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];253.1817:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 119.24300656073189 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0317656 0.7568915194227973
0.9151856320554907 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 348.0;796.0;348.0;720.0;348.0;1672.0;708.0;708.0;808.0;348.0;348.0;1772.0;908.0;1572.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];83.0847:[C]([C])[C][C]([C])[C];85.1011:[C]([C])[C]([C])[C][C];121.0274:[c]1[c][c][c]c(c1[C]=O)[O];141.1631:[C]([C])[C]([C])[C][C][C][C][C][C];143.0671:[C]([C])[C][C]OC([c][c][O])=O;149.0232:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0266:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.028:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.033:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0365:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];173.0789:[C]([C])[C][C]OC([c]c([c][O])[O])=O;189.0593:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;253.1817:[C]([C][C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O)[C];419.347:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 71.0854:[C5H11]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;121.0274:[C7H4O2]+H+;141.1631:[C10H21]+;143.0671:[C7H9O3+H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;173.0789:[C8H10O4+2H]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H24O3]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 117.12750362108082 71.0854_30.0;83.0847_30.0;85.1011_71.4;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;173.0789_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0299628 0.6867048776032205
0.8750518113552127 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 348.0;1672.0;796.0;348.0;1672.0;1672.0;808.0;348.0;1772.0;708.0;708.0;808.0;348.0;348.0;908.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C][C]([C])[C])[c];83.0847:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][c];109.1006:[C][C][C][C]([C])[C][C][c];121.0274:[c]1[c]c(c(c([C])[c]1)[O])[O];141.1631:[C]([C][C][C]([C])[C][C])[C]([C])[C];143.0671:[C]([C])c([c]OC([C])=O)[c][O];149.0232:[c]1[c][c]c([c]c1OC([C])=O)[O];150.0266:[c]1[c][c]c([c]c1OC([C])=O)[O];151.028:[C]([C])c1c([c][c]c(c1[O])[O])[O];167.033:[c]1[c]c(c([c]c1OC([C])=O)[O])[O];168.0365:[c]1[c]c(c([c]c1OC([C])=O)[O])[O];253.1817:[C]([C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])[O])[C][C];419.347:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;121.0274:[C7H6O2-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H8O3-H]+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 111.99108750532322 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0078158 0.6498894138443477
0.6072769749059268 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1213.0;348.0;1201.0;796.0;348.0;1201.0;1201.0;1001.0;1265.0;348.0;405.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];149.0232:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];179.0917:[C]1[C][C]N(C1=[C]C(=O)O[C][C])[C]=[N];253.1817:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C][C]N=[C][N][N];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H21]+;149.0232:[C7H7N2O2-2H]+;179.0917:[C9H11N2O2]+;253.1817:[C13H23N3O2]+;419.347:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 77.7206651699053 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;149.0232_999.0;179.0917_53.5;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0053443 0.502535211023969
0.5239206824658557 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1213.0;348.0;1201.0;796.0;348.0;1201.0;1201.0;1001.0;1265.0;348.0;1015.0 2 60.0809:[C][C][C][N];71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];149.0232:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];179.0917:[C]1[C][C]N(C1=[C]C(=O)O[C][C])[C]=[N];253.1817:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C][C][N]C(=[N])[N];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.0809:[C3H7N+2H]+H+;71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H21]+;149.0232:[C7H7N2O2-2H]+;179.0917:[C9H11N2O2]+;253.1817:[C13H23N3O2]+;419.347:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 67.05254047187428 60.0809_92.8;71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;149.0232_999.0;179.0917_53.5;253.1817_31.4;419.347_42.8 12 32 1845 1845_CNP0153576 0.46158446052990554
0.4799719980001815 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C][C]([C]1[C][O])[O])[O];173.0789:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])[O];253.1817:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C][O])[O])[O])[C]12;419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 61.427889561071005 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0394537 0.6972362257851444
0.4753283161143677 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1392.0;696.0 2 71.0854:C(=[C])([C])[C][C];81.07:[C][C][C]([C])[C]=[C];83.0847:C(=[C])([C])[C]([C])[C];85.1011:C(=[C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C][C]([C])[C]=[C])[C][C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C][C])[C]([C])[C][C];143.0671:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0789:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C]([C])[O])[O])[O])[C][C]1[C];419.347:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 60.83358076966854 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0018469 0.6948528791773164
0.4753283161143677 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1392.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0789:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C]([C])[O])[O])[O])[C][C]1[C];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 60.83358076966854 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0189076 0.6948528791773164
0.4727391659294614 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];173.0789:[C]1[C][C]([C]C([C]([C][O])[O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]([C]3[C])[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;173.0789:[C8H13O4]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 60.502215539450695 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0356558 0.6935240107358299
0.4716452587942006 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 808.0;908.0;708.0;696.0;908.0;1244.0;1044.0;1244.0;1244.0;1256.0;1492.0;1492.0;1756.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C][C][C])[C][C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C]([C])[C])[C]([C])[C]([C])[C];143.0671:[C]([C][C]([C]([C])[C][C][O])[O])[O];253.1817:C1(=[C])[C][C]([C][C](C1([C])[C]([C]([C])[C][C])[C]([C])[O])[O])[O];369.2946:[C]([C][C]([C])[C][C]([C])[C][C]([C]C1([C])[C][C][C]([C][C]1[O])[O])[O])[C]([C])C([C])([C])[O];419.347:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H12]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 60.36221485821337 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;369.2946_30.7;419.347_42.8 14 32 1845 1845_CNP0430643 1.0
0.450015451524115 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 348.0;1044.0;796.0;348.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0;1392.0;1144.0;1592.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:C([C]C([C])([C]([C])[C])[O])(=O)[O];173.0789:[C]1[C][C]([C]C([C]C(=O)[O])([C]1)[O])[O];253.1817:[C]1[C][C]2[C]([C][C]1[C])[C](C(=O)[O])C([C])(C2([C])[C][C])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H20]+H+;143.0671:[C7H10O3]+H+;173.0789:[C8H11O4+H]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 57.59398375775328 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0429152 0.5865213548165378
0.4477681402017409 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1144.0;1044.0;1144.0;1044.0;1056.0;1044.0;908.0;1056.0;1244.0;1756.0;1044.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C]1[C][C][C]([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C][C]=C1[C][C][C][C][C]1[C];133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;253.1817:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;369.2946:[C]1[C][C]([C][C]C1([C])[C][C][C][C]([C])[C][C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O])[O];419.347:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H9+H]+H+;95.0855:[C7H11]+;107.0867:[C8H10]+H+;109.1006:[C8H13]+;121.101:[C9H12]+H+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;253.1817:[C19H27-2H]+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 57.30636782954222 71.0854_30.0;81.07_29.3;83.0847_30.0;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;253.1817_31.4;369.2946_30.7;419.347_42.8 12 32 1845 1845_CNP0427428 0.9030152232400515
0.4444523910375987 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 348.0;1244.0;796.0;348.0;1244.0;1244.0;1492.0;1756.0;696.0;696.0;1492.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C][C][C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C]([C])[C][C];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]([C][C]([C]([C])[C][C][O])[O])[O];253.1817:C1(=[C])[C][C]([C][C](C1([C])[C]([C]([C])[C][C])[C]([C])[O])[O])[O];369.2946:[C]([C][C]([C])[C]([C])[C])[C]([C])[C][C]([C][C]([C]C1([C])[C][C][C]([C][C]1[O])[O])[O])[C][O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 56.88201083722645 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;369.2946_30.7;419.347_42.8 11 32 1845 1845_CNP0250832 0.9777849513959287
0.4219016965461092 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 808.0;908.0;708.0;696.0;908.0;1244.0;1044.0;1492.0;1244.0;1244.0;1044.0;1256.0;1144.0;1492.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C][C][C])[C][C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C]=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C])[C]([C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C]=O)([C]1)[O])[O];253.1817:[C][C][C]1[C]([C]C(C([C][C]([C])[O])(C1([C])[C])[O])=O)[C][C];419.347:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H12]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H9O3+H]+H+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 53.99592253099125 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0398888 0.5936532818147131
0.4204576455716817 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1508.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12)[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 53.81110965826685 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0427984 0.6666907807125773
0.4195298667402563 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 448.0;796.0;348.0;448.0;1244.0;1244.0;796.0;1392.0;1244.0;1244.0;1508.0;1044.0;1144.0;696.0 2 71.0854:C(=[C])([C])[C][C];81.07:[C][C][C]([C])[C]=[C];83.0847:C(=[C])([C])[C]([C])[C];85.1011:C(=[C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C][C]([C])[C]=[C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];141.1631:[C]([C][C]([C])[C][C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C]1[C]3[C][C]([C]([C]([C])[C]3[C][C]2[O])[O])[O];419.347:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 53.69237044883096 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0330250 0.6631353607045128
0.4181689698088469 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 348.0;1044.0;796.0;348.0;1044.0;1244.0;1044.0;1392.0;1244.0;1244.0;696.0;1044.0;1592.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]([C])C1([C])C2([C][C][C]([C])[C]C2=[C][C](C1([C])[O])[O])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 53.51819981647132 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0282445 0.9493785891473883
0.4133206759867378 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 348.0;796.0;696.0;612.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C](=[C][C]([C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];133.1004:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.1165:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12)[O];419.347:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 52.89770433193259 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0199361 0.8082944298243886
0.4103889501515652 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 808.0;796.0;696.0;896.0;708.0;1244.0;1044.0;1392.0;908.0;1244.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C](=[C][C][C])[C][C];83.0847:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];133.1004:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.1165:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C][C]1;419.347:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 52.52249550396623 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0307592 0.8563283592387883
0.4033249547692937 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 348.0;1044.0;796.0;348.0;1244.0;1244.0;1044.0;1244.0;1244.0;696.0;1044.0;1404.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1([C][C]([C][O])[C][C]([C]1)[O])[O];253.1817:[C]([C])[C][C]1[C][C]([C]2[C][C]([C][C](C2([C])[C]1[C])[O])[O])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 51.61842957926635 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0303195 0.5828296604589012
0.4009867384273793 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1244.0;1244.0;1508.0;1492.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]([C][C]([C][O])[C]([C])[C][O])[O];253.1817:[C]1[C][C]C2([C])[C][C]C3([C]([C][C]([C][C]3[C][O])[O])[C]12)[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 51.31917942338339 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0018049 0.651644317614414
0.3863410750110809 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 348.0;1244.0;1244.0;796.0;348.0;1244.0;1244.0;1244.0;1592.0;696.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C][C][C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C]([C])[C][C];121.0274:[C]1[C][C]2[C]([C]([C])C1=O)O2;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.028:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];253.1817:[C]([C])C1([C])C([C]([C][C]2C1([C])O2)[C][C]([C])[C][C][O])=O;419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;121.0274:[C7H7O2-2H]+;141.1631:[C10H20]+H+;151.028:[C8H9O3-2H]+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 49.44479467045316 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.0274_62.8;141.1631_45.7;151.028_45.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0234485 0.6176079815820897
0.385781810702812 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 696.0;796.0;696.0;696.0;920.0;808.0;920.0;1244.0;908.0;460.0;1191.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C][C][C]1;83.0847:[C]1[C][C][C][C][C]1;85.1011:[C]([C])[C][C]([C])[C];95.0855:[C]1[C][C]([C])[C][C][C]1;109.1006:[C]([C][C]([C])[C])[C][C][C];141.1631:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];168.0365:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];173.0789:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];253.1817:[C]1[C][C]([C][C][C]1[C]=O)C(=O)O[C]2[C][C]([C])[C][C][C]2;419.347:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H12-H]+;109.1006:[C8H15-2H]+;141.1631:[C10H19+H]+H+;168.0365:[C8H10O4-2H]+;173.0789:[C8H10O4+2H]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 49.37321877371974 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;168.0365_47.8;173.0789_47.8;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0156038 0.5653348117352787
0.3844452128628615 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 696.0;1044.0;1044.0;1144.0;1044.0;1156.0;1044.0;1244.0;1244.0;1044.0;1144.0;1492.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C][C]([C])[C]1[C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C][C])[C]([C])[C][C][C];253.1817:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C][C][C][C][C][C][O];419.347:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H9]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H12-H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H19+H]+H+;253.1817:[C15H26O3-H]+;419.347:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 49.202157993419775 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0276987 0.5676201707638747
0.3787465890447023 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 348.0;1244.0;796.0;348.0;1244.0;1244.0;1392.0;1492.0;696.0;696.0;1044.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]([C])[C]([C])[C][C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C][C][C])[C]([C])[C];109.1006:[C]([C][C][C])[C]([C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]([C][C]1[C]=[C][C](C([C][C]([C])[O])(C1([C])[C])[O])[O])[C][C];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;117.054:[C5H9O3]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 48.4728353745785 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;117.054_57.8;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0124334 0.9432803567454641
0.361215219868899 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 348.0;796.0;696.0;612.0;1044.0;1244.0;796.0;1144.0;1244.0;1244.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C][C][C];107.0867:[C](=[C][C][C])[C]([C])[C][C];109.1006:[C](=[C][C]([C])[C][C])[C][C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];135.1165:[C](=[C][C]([C])[C][C])[C]([C])[C][C];253.1817:[C]1[C][C]([C][C]2[C]([C][C]([C][C]([C])[C])C(C12[C])=O)[O])[O];419.347:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 46.22913154587056 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0431583 0.7518573840376049
0.3595689376821774 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1256.0;1044.0;1056.0;1256.0;1492.0;1504.0;1404.0;1392.0;1156.0;1156.0;1592.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]1[C][C][C][C]1[C];83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C]1[C])[C][C];109.1006:[C]1[C][C]([C][C]1[C])[C][C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];135.1165:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];141.1631:[C]([C])[C]([C])[C]([C][C])[C]([C])[C];253.1817:[C]1[C][C]([C]([C][O])C1([C])[C][C])C2([C])[C][C][C](O[C])O2;419.347:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 71.0854:[C5H8+2H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H12-H]+;107.0867:[C8H12-H]+;109.1006:[C8H12]+H+;121.101:[C9H14-H]+;135.1165:[C10H16-H]+;141.1631:[C10H18+2H]+H+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 46.01843667039107 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;253.1817_31.4;419.347_42.8 12 32 1845 1845_CNP0208809 0.5444835319671305
0.3587475354972649 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;796.0;1144.0;908.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;109.1006:[C]([C]C(=[C])[C]([C])[C])[C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];135.1165:[C]([C]C(=[C])[C]([C])[C])[C][C][C];253.1817:[C]1[C][C]2[C][C]([C])[C][C]([C]2[C]3[C][C][C]([C]([C]13)[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 45.91331178204287 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0284610 0.6103131293773031
0.3566311074576719 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 808.0;696.0;696.0;896.0;708.0;1244.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0855:[C]=[C][C]([C])[C]([C])[C];107.0867:[C](=[C][C][C])[C]([C])[C][C];109.1006:[C](=[C][C]([C])[C][C])[C][C];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];135.1165:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 45.64244658902796 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0252176 0.8365200658011082
0.355751090401999 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 1144.0;696.0;696.0;896.0;708.0;1244.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C][C]=[C])[C][C];85.1011:[C]([C][C]=[C])[C][C];95.0855:[C][C]C(=[C])[C]([C])[C];107.0867:[C]([C][C]=[C])[C]([C])[C][C];109.1006:[C]([C]C(=[C])[C][C])[C][C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];135.1165:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 45.52982003845216 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0144826 0.615087543045178
0.349199595826713 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 348.0;1392.0;796.0;348.0;1392.0;1056.0;1256.0;1044.0;1256.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:C([C])(=[C])[C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])C([C])=[C];107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C][C]C(=[C])[C]1[C];135.1165:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];253.1817:[C]1[C][C][C]([C]2[C][C]([C](C12[C])C([C])([C][C])[O])[O])[C][O];419.347:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 71.0854:[C5H11]+;81.07:[C6H8]+H+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H10]+H+;107.0867:[C8H10]+H+;109.1006:[C8H10+2H]+H+;135.1165:[C10H17-2H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 44.69134511302439 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0158088 0.9057600097822716
0.3447639017342284 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 808.0;696.0;796.0;1172.0;708.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C](=[C])[C][C]([C])[C];83.0847:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];109.1006:[C](=[C][C][C])[C][C]([C])[C];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];135.1165:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H9+H]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 44.12365506449006 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0244696 0.8497493671740872
0.3320466907534316 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 612.0;796.0;696.0;896.0;808.0;708.0;348.0;908.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]=[C][C];83.0847:[C]([C])([C])[C]=[C][C];85.1011:[C]([C])([C])[C]=[C][C];107.0867:[C]([C])[C]([C])[C]=C([C])[C];109.1006:[C]([C])[C]([C])[C]=C([C])[C];135.1165:[C]([C])[C]([C])[C]=C([C])[C][C][C];253.1817:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][O])[O])=O;419.347:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;107.0867:[C8H12-H]+;109.1006:[C8H12]+H+;135.1165:[C10H17-2H]+;253.1817:[C15H25O3]+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 42.49607796643416 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;107.0867_28.5;109.1006_45.0;135.1165_30.0;253.1817_31.4;419.347_42.8 9 32 1845 1845_CNP0357914 0.4213765078750906
0.3210662619003016 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 348.0;808.0;708.0;908.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 41.09077812866527 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0204072 0.5418315295108466
0.3185634421047246 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 808.0;908.0;708.0;808.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 40.77046165471567 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0430813 0.5482300183707065
0.3146047520419385 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1144.0;1044.0;1044.0;1144.0;1044.0;1056.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H10]+H+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 40.26381964852254 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0116860 0.8296738672547691
0.3068188337359565 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 448.0;708.0;908.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C]([C])([C])C(=[C])[C];83.0847:[C]([C])([C])C(=[C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H8]+H+;83.0847:[C6H8+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 39.26736041376692 71.0854_30.0;81.07_29.3;83.0847_30.0;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 10 32 1845 1845_CNP0276624 0.5719547965661567
0.2191546292845828 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;1015.0;1392.0;1492.0;1506.0;1191.0 2 60.0809:[C][C][C][N+];71.0854:[C][C][C][C][C];83.0847:[C]([C])C([C])([C])[C];85.1011:[C]([C])C([C])([C])[C];179.0917:[C]([C]C([N])=O)[C]1[C][C]C([C])([C][C]1)[O];419.347:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.0809:[C3H7N+2H]+H+;71.0854:[C5H9+H]+H+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;179.0917:[C10H15NO2-2H]+;419.347:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 28.047899503682554 60.0809_92.8;71.0854_30.0;83.0847_30.0;85.1011_71.4;179.0917_53.5;419.347_42.8 6 32 1845 1845_CNP0051167 0.3207382067399216
1.0 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(20)17(21)15(13)19/h12,20-21H,2-11H2,1H3 1244.0;1244.0;1244.0;708.0;1244.0;708.0;348.0;1044.0 2 107.0492:[C]([C])[C][C]C(=[C])[C]=O;121.0307:[C]([C])[C]C(=[C][C]=O)[C]=O;135.1174:[C]([C])[C][C][C][C][C][C][C]=[C];149.0234:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;149.0598:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;150.0279:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;167.0327:[C]([C])C1=[C]C(C(=C(C1=O)[O])[O])=O;167.0709:[C]([C])[C][C]C(=[C])C(C(=[C][O])[O])=O 294.183109312 CNP0210932 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA JPFXYNDBKFIYLX 131.13365672484477 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0210932 1.0
0.935464623324828 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-14(18)13-11-15(19)12(2)16(20)17(13)21/h11,19-21H,3-10H2,1-2H3 1772.0;708.0;708.0;1772.0;708.0;348.0;1191.0 2 107.0492:[C]([C])[C][C]C([c][c])=O;121.0307:c1([C])[c][c][c]c(c1[O])[O];149.0234:c1([C])[c][c]c([C]=O)c(c1[O])[O];149.0598:[C]([C])[C]C([c][c]c([c][C])[O])=O;150.0279:c1([C])[c][c]c([C]=O)c(c1[O])[O];167.0327:c1([C])c([c]c([C]=O)c(c1[O])[O])[O];167.0709:c1([C])c([c]c([C][C])c(c1[O])[O])[O] 294.183109312 CNP0169160 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H5O2]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA ZUQRFZNWYAMFAC 122.6708967933142 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0169160 0.8385938183512605
0.9320179553942172 InChI=1S/C17H26O4/c1-3-5-6-7-8-12-15(19)17(21)16(20)13-10-9-11-14(18)4-2/h4,14-21H,2-3,5-8,12H2,1H3 448.0;960.0;1160.0;908.0;896.0;796.0;448.0 2 107.0492:[C](=[C])[C](C#CC#[C])[O];121.0307:C(C#C[C]([C])[O])#C[C][O];149.0234:C(C#C[C]([C])[O])#C[C]([C][O])[O];149.0598:[C](=[C])[C]C#CC#C[C]([C][O])[O];150.0279:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];167.0327:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];167.0709:[C](=[C])[C](C#CC#C[C]([C][O])[O])[O] 294.183109312 CNP0409254 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H5O2]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H6O2+2H]+H+;150.0279:[C8H8O3-2H]+;167.0327:[C8H8O4-H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA MMVNLSXYHISWMN 122.21892262405696 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0409254 0.8372993264051753
0.9187060914823216 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3 796.0;1684.0;708.0;796.0;708.0;708.0;1191.0 2 121.0307:[c]1[c]c([c]c(c1[C])[O])[O];135.1174:[C]([C])[C][C][C][C][C][C][c][c];149.0234:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;149.0598:[C]([C])[C]c1[c][c]c([c]c1[O])[O];150.0279:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0327:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];167.0709:c1([c]c([c]c([c]1)[O])[O])[C][C]O[C] 294.183109312 CNP0264849 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H16-H]+;149.0234:[C8H5O3]+;149.0598:[C9H10O2-H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H6O4]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA ZSWGQEWSHJUFSP 120.47328923146658 121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0264849 0.8186885123244801
0.9180303972764045 InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3 720.0;820.0;708.0;1772.0;708.0;708.0;1191.0 2 107.0492:[c]1[c]c([c][c]c1[O])[C];121.0307:[c]1[c]c([c]c(c1[O])[O])[C];149.0234:[c]1[c]c([c][c]c1[O])[C]O[C]=O;149.0598:[C]([C])[C]C(=O)O[C]c([c][c])[c];150.0279:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0327:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;167.0709:[c]1[c]c([c]c(c1[O])O[C])[C]O[C] 294.183109312 CNP0165801 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H6O4]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA BXBVPYSHEOQGHP 120.38468297941688 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0165801 0.8449403842506193
0.9069441189962576 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20) 796.0;1160.0;908.0;696.0;808.0;960.0;708.0 2 121.0307:[C](=[C])[C]=[C][C]=[C]C([O])=O;135.1174:[C]([C])[C][C][C][C][C][C]=[C][C];149.0234:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;149.0598:[C](=[C])C(=[C][C]=[C])[C]OC([C])=O;150.0279:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;167.0327:[C]([C]=[C]C([O])=O)=C([C])[C]O[C]=O;167.0709:[C]([C])=[C]C(=[C][C]=[C]C([O])=O)[C][O] 294.183109312 CNP0268068 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H17-2H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H9O2]+;150.0279:[C8H7O3-H]+;167.0327:[C8H7O4]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA JTDBVAYGXJVBEC 118.93089876907202 121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0268068 0.8506587974704694
0.8986649760044898 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)8-9-15(19)11-13-7-10-16(20)17(12-13)21-2/h7,10,12,14,18,20H,3-6,8-9,11H2,1-2H3 808.0;808.0;808.0;808.0;708.0;448.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0234:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];149.0598:[c]1[c]c([C]C([C])=O)[c][c]c1[O];150.0279:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];167.0709:[c]1[c]c([C][C]=O)[c]c(c1[O])O[C] 294.183109312 CNP0279141 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H6O3-H]+;149.0598:[C9H7O2+H]+H+;150.0279:[C8H6O3]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA IOLNKFAEUQKZTJ 117.84522447401363 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0279141 0.8421844003584162
0.8907744568225412 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3 1256.0;708.0;1256.0;708.0;348.0;1056.0 2 121.0307:[C]([C])C([C]=C([C]=[C])[O])=O;149.0234:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;149.0598:[C]([C])[C][C]C([C]=C([C]=[C])[O])=O;150.0279:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;167.0327:[C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;167.0709:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O 294.183109312 CNP0159378 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA GEDHKRLYHDTFLB 116.81051184022718 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0159378 0.877288549557216
0.8740626323289594 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,20H,2-11H2,1H3 1772.0;708.0;1772.0;708.0;348.0;1044.0 2 121.0307:[C]([C])[C][C]C(C([C])=O)=O;149.0234:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];149.0598:[C]([C])[C][C][C][C]C(C([C])=O)=O;150.0279:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];167.0327:[C]([C])C1=C(C(=[C]C(C1=O)=O)[O])[O];167.0709:[C]([C])[C][C][C]C(=[C][O])C([C]=O)=O 294.183109312 CNP0136542 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA WDMBNULACUMKOX 114.61902918383996 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0136542 0.8471835409522711
0.8044979909499806 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;1268.0;1156.0;1168.0;796.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C](=[C][C])C([C])([C]=[C])[O];121.0307:[C](=[C])[C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0234:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];149.0598:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0709:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O] 294.183109312 CNP0122200 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H6O2-H]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA RLNOIXQIRICASI 105.49676338106204 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 8 15 1093 1093_CNP0122200 0.7986458549190086
0.8044979909499806 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)15(18)9-8-13(3)16(19)10-17(20)21-14(11)4/h7-11,13-15,18-19H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;1268.0;1156.0;1168.0;796.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C](=[C][C]([C])C(=[C])[O])[C];121.0307:[C]=[C][C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0234:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];149.0598:[C]=[C][C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];167.0709:[C]=[C][C]([C])C(=[C]C(=O)O[C][C])[O] 294.183109312 CNP0342569 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H6O2-H]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA BIEVIJPSLZXYRE 105.49676338106204 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 8 15 1093 1093_CNP0342569 0.7944577076079111
0.7741178385174419 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)16(18)21-15(14)17(19)20-13/h13-15H,2-11H2,1H3 1256.0;1268.0;1256.0;1168.0;348.0;1056.0 2 121.0307:[C](=[C])[C]1[C]([C])OC([C]1)=O;149.0234:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;149.0598:[C]([C])[C][C]1[C]([C]=[C])[C]C(=O)O1;150.0279:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;167.0327:C1(=[C])[C]2[C]([C])OC([C]2OC1=O)=O;167.0709:[C]([C])[C][C]1[C]([C]=[C])[C](C(=O)O1)[O] 294.183109312 CNP0205704 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H7O3-H]+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA CKRYWVQIHADFLK 101.51290290072504 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0205704 0.7961031080763407
0.7683686982698245 InChI=1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3 1156.0;1056.0;1584.0;1256.0;1056.0;1156.0;896.0 2 107.0492:[c]1[c][c]c([C][O])[c][c]1;121.0307:[c]1[c][c]c([C][O])c([c]1)[O];135.1174:[C]([C])[C][C][C]c([c][c])[c][C];149.0234:[c]1[c][c]c([C][O])c(c1[C][O])[O];149.0598:[C]([C])c1[c][c][c]c(c1[C][O])[O];150.0279:[c]1[c][c]c([C][O])c(c1[C][O])[O];167.0709:[c]1[c][c]c([C][O])c2c1[C]([C]O2)[O] 294.183109312 CNP0400501 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H5O2]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H9O2]+;150.0279:[C8H7O3-H]+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA AYQCGQPGDCMRHR 100.758997117031 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 7 15 1093 1093_CNP0400501 0.7162353260845764
0.7547448250217391 InChI=1S/C17H26O4/c1-11(18)6-4-3-5-7-13-8-14-12(2)16(19)9-17(20)15(14)10-21-13/h9,11,13,18-20H,3-8,10H2,1-2H3 1256.0;796.0;1256.0;808.0;1156.0;708.0 2 107.0492:c1([C])[c][c]c([c][c]1)[O];121.0307:c1([C])[c][c]c([c]c1[O])[O];149.0234:c1([C])[c]c([c]c(c1[C][O])[O])[O];149.0598:c1([C])c([C])c([C])c([c]c1[O])[O];150.0279:c1([C])[c]c([c]c(c1[C][O])[O])[O];167.0709:c1([C])c([C])c([C][O])c([c]c1[O])[O] 294.183109312 CNP0411670 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA URBQCZQRCQGGOV 98.97244879925375 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0411670 0.7163158448838463
0.6910128817515587 InChI=1S/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21) 1101.0;970.0;1423.0;1466.0;1323.0;915.0 2 107.0492:[c]1[c]n([C])c(=N[C])n1;121.0307:c1([c][c]nc(n1[C])=O)[n];149.0234:c1([c]c(nc(n1[C])=O)[O])n[c];149.0598:[C]([C])N=c1n[c]c([c][O])n1[C];150.0279:c1([c]c(nc(n1[C])=O)[O])n[c];167.0709:c1(c(c([n])[O])n([C])c(=[N])n1)n[C] 294.180423944 CNP0227862 C13H22N6O2 107.0492:[C5H6N3-H]+;121.0307:[C5H3N3O]+;149.0234:[C6H5N3O2-2H]+;149.0598:[C7H9N3O-2H]+;150.0279:[C6H5N3O2-H]+;167.0709:[C6H8N5O]+H+ UHFFFAOYSA RZUSWLDYYSOKAA 90.61504602805464 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0227862 0.651576811411326
0.647314225817693 InChI=1S/C17H26O4/c1-5-20-17-9-12-8-6-7-10(2)16(12,4)14(18)13(17)11(3)15(19)21-17/h10,12,14,18H,5-9H2,1-4H3 1156.0;1256.0;1156.0;1244.0;1156.0 2 135.1174:[C]1[C][C][C]([C])C([C])([C]1[C])[C];149.0234:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];150.0279:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];167.0327:C1([C])=C([C][O])C([C])(O[C])OC1=O;167.0709:[C]([C])OC1([C])C(=C([C])C(=O)O1)[C] 294.183109312 CNP0151149 C17H26O4 135.1174:[C10H16-H]+;149.0234:[C8H7O3-2H]+;150.0279:[C8H7O3-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA YVOOVMQQAQCZEN 84.88468148148601 135.1174_66.2;149.0234_999.0;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0151149 0.7335426496327478
0.6260486198592962 InChI=1S/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21) 1463.0;970.0;1423.0;1158.0;915.0 2 107.0492:[C]([C][N])N=cn[c][c];121.0307:c1([c][c]nc(n1[C])=O)[n];149.0234:c1([c]c(nc(n1[C])=O)[O])n[c];150.0279:[c]1c(c(nc(n1[C])=O)[O])n[C];167.0709:[C]([C][N])N=c1n[c]c(c([n])[O])n1 294.180423944 CNP0232583 C13H22N6O2 107.0492:[C5H7N3-2H]+;121.0307:[C5H3N3O]+;149.0234:[C6H5N3O2-2H]+;150.0279:[C6H6N3O2-2H]+;167.0709:[C6H8N5O]+H+ UHFFFAOYSA MFACYTMLVQAOPE 82.09604480969178 107.0492_149.9;121.0307_87.4;149.0234_999.0;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0232583 0.6088432095017724
0.6208362312399055 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-15(18)12-13-21-17(20)14-8-10-16(19)11-9-14/h8-11,15,18-19H,2-7,12-13H2,1H3 920.0;360.0;908.0;448.0;1772.0;448.0 2 107.0492:[c]1[c]c([c][c][c]1)[C]=O;121.0307:[c]1[c]c([c][c]c1[O])[C]=O;149.0598:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0279:[c]1[c]c([c][c]c1[O])C(=O)O[C];167.0327:[c]([c][c]C(=O)O[C][C][C][O])[c][O];167.0709:[c]1[c]c([c][c]c1[O])C(=O)O[C][C] 294.183109312 CNP0395308 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H5O2]+;149.0598:[C9H6O2+2H]+H+;150.0279:[C8H7O3-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA VDQIIJHFXZETRA 81.41252522976012 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0395308 0.6596054163949825
0.6008718336132708 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-14(18)12-16(20)13-9-10-15(19)17(11-13)21-2/h9-11,16,19-20H,3-8,12H2,1-2H3 908.0;708.0;708.0;908.0;1772.0;348.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c]c([c][c]c1[O])[C][O];149.0598:[c]1[c]c([c]c([c]1)O[C])[C]([C])[O];150.0279:[c]1[c]c([c]c(c1[O])[O])[C]([C])[O];167.0327:[c]([c]c([c][O])O[C])[C]([C][C]=O)[O];167.0709:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[O] 294.183109312 CNP0394643 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H5O2]+;149.0598:[C9H9O2]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CWRUTYMHYRFORU 78.7945207646707 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0394643 0.651976659718133
0.5592672150586071 InChI=1S/C17H26O4/c1-13-7-5-6-8-15(20-4)9-11-17(3,19)12-10-16(18)21-14(13)2/h6,8-15,19H,5,7H2,1-4H3 1156.0;1068.0;1168.0;1332.0;1156.0;1268.0;1256.0;796.0 2 91.0546:[C]([C][C])=[C][C][C]=[C];107.0492:[C](=[C])[C]([C])[C]=[C][C]=O;121.0307:[C](=[C])[C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C][C]([C])[C][C])=[C][C][C];149.0598:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0327:[C](=[C][C]O[C])[C]([C]=[C]C(=O)[O])[O];167.0709:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O] 294.183109312 CNP0087104 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H6O]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA HWOMAICGYASCHO 73.33875499695532 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0087104 0.6421496800198012
0.5317162860353588 InChI=1S/C17H26O4/c1-12-6-5-7-14(16(19)20)10-15(21-13(2)18)11-17(3,4)9-8-12/h7-8,15H,5-6,9-11H2,1-4H3,(H,19,20) 1144.0;1320.0;1244.0;1256.0;1244.0;1256.0;1244.0;1056.0 2 91.0546:[C]([C][C]=[C])C([C])=[C];107.0492:[C]([C][C]=[C][C]=O)[C][C];121.0307:[C]([C][C]=[C]C(=O)[O])[C]=[C];135.1174:[C]([C]=C([C])[C])C([C])([C])[C][C];149.0598:[C]([C][C]=C([C])C(=O)[O])[C]=[C][C];150.0279:[C]([C])=C([C][C]OC([C])=O)[C]=O;167.0327:[C]([C])=C([C][C]([C])O[C]=O)C(=O)[O];167.0709:[C]([C])=C([C][C]([C])OC([C])=O)[C]=O 294.183109312 CNP0312081 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA UYCJIXGNTXTNIS 69.72590092797012 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0312081 0.7023543516757503
0.5100987815538577 InChI=1S/C17H26O4/c1-11(2)7-6-8-17(5,20)14-10-15(19)12(3)9-16(14)21-13(4)18/h7,9,14,16,20H,6,8,10H2,1-5H3 808.0;1156.0;1291.0;896.0;348.0 2 107.0492:C1([C])=[C][C][C][C]C1=O;135.1174:[C]([C][C][C]([C])[C][C])=C([C])[C];149.0598:C1([C])=[C][C]([C][C]C1=O)O[C][C];150.0279:[C]1=[C][C]([C][C]C1=O)OC([C])=O;167.0709:C1([C])=[C][C]([C][C]C1=O)OC([C])=O 294.183109312 CNP0250646 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA WPXVJNDSPCWXDS 66.89111851604515 107.0492_149.9;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0250646 0.6908578300739588
0.5080535006440666 InChI=1S/C17H26O4/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-21-15-17(20)14-18/h10,13,16-20H,2-5,8,11,14-15H2,1H3 696.0;708.0;708.0;696.0;448.0 2 107.0492:[C]#CC#C[C]([C][C])[O];121.0307:C(#CC#C[C][O])[C]=[C][O];135.1174:[C]([C])[C][C][C][C][C][C]C#[C];149.0598:C(#CC#C[C]([C])[O])[C]=[C]O[C];167.0709:C(#CC#[C])[C]=[C]O[C][C]([C][O])[O] 294.183109312 CNP0192888 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H4O2]+H+;135.1174:[C10H15]+;149.0598:[C9H8O2]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA UQBZQMCQRZYTLU 66.62291335131474 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0192888 0.5570180796493959
0.4628416845146308 InChI=1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3 1044.0;1244.0;1091.0;1044.0;1160.0;972.0 2 107.0492:[C](=[C]C([C])=[C])C([C])=O;121.0307:[C](=[C])C([C]([C][C])[C]=O)=O;135.1174:[C]([C])[C]([C])[C]=C([C])[C]=[C][C];149.0598:[C](=[C]C([C])=[C])C([C]([C])[C]=O)=O;167.0327:[C]1[C][C](C([C])=O)C([C]([C]1[O])[O])=O;167.0709:[C]1[C][C](C([C])=O)C(C([C])([C]1)[O])=O 294.183109312 CNP0347881 C17H26O4 107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H9O2]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA WENIPMPCVBSESB 60.6941225750905 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0347881 0.6968457510388816
0.4524164636802901 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3 1539.0;796.0;1244.0;1439.0;1244.0;1268.0;1320.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C]([C])=C([C])C([C]=[C])=O;121.0307:[C](=[C]C([C]=[C])=O)[C]([C])[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0598:[C]([C])=[C]C([C]=[C]C([C])([C])[O])=O;150.0279:[C](=[C][C]=O)[C]([C])[C][C]C(=O)[O];167.0709:[C](=[C]C([C])=O)C([C])([C][C][C]=O)[O] 294.183109312 CNP0343736 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SHWLGAPFGGHMLB 59.32702524491937 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 7 15 1093 1093_CNP0343736 0.609329396999822
0.4269539101783338 InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3 1156.0;796.0;1056.0;1508.0;696.0 2 121.0307:[C]([C]=C1[C][C]OC1=O)[C];135.1174:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0598:[C]([C]=C1[C][C]OC1=O)[C][C]=[C];150.0279:[C]([C]=C1[C]([C]OC1=O)[O])[C][C];167.0709:[C]([C]=C1[C]([C]OC1=O)[O])[C][C]=[C] 294.183109312 CNP0071639 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H16-H]+;149.0598:[C9H8O2]+H+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA ZURNGSSIRKXLHY 55.98802749465584 121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0071639 0.6259218708178657
0.411439636955637 InChI=1S/C17H26O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-15,20H,2,6-7,9-10H2,1,3-5H3 1256.0;1244.0;1156.0;1244.0;1508.0;960.0 2 91.0546:[C]([C])=[C][C][C][C]=[C];107.0492:C(=[C])([C])C([C][C][C])=O;135.1174:[C]([C]C([C])=[C])[C]([C])[C]([C])[C];149.0598:[C]([C])=[C][C]([C][C]=[C])OC([C])=O;150.0279:C(=[C])([C][C]([C])O[C]=O)C([C])=O;167.0709:C(=[C])([C][C]([C])OC([C])=O)C([C])=O 294.183109312 CNP0332140 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA ZPZUGHMDLKWJOU 53.95358411553526 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0332140 0.6201844063489951
0.4037563418212728 InChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3 1244.0;1056.0;1256.0;960.0;1144.0;1044.0 2 91.0546:[C]([C][C][C]=[C][C])=[C];107.0492:[C]([C]=[C])C([C])=[C][C]=O;121.0307:[C]([C]=[C])C([C])=[C]C(=O)[O];135.1174:[C][C][C]C([C])=[C][C]C([C])=[C];149.0598:[C]([C]=[C][C])C([C])=[C]C(=O)O[C];167.0709:[C]([C]=[C])C([C])=[C]C(=O)O[C][C][O] 294.183109312 CNP0228836 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA QFQKOFIKPPGGPV 52.946045528869874 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0709_162.3 6 15 1093 1093_CNP0228836 0.5300953151493506
0.4034199596286411 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-17(21-13(2)18)11-14-9-15(19)12-16(20)10-14/h9-10,12,17,19-20H,3-8,11H2,1-2H3 808.0;808.0;908.0;708.0 2 107.0492:c1([c][c][c]c([c]1)[O])[C];149.0598:c1([c]c([c]c([c]1)[O])[O])[C][C][C];150.0279:c1([c]c([c]c([c]1)[O])[O])[C][C][O];167.0709:c1([c]c([c]c([c]1)[O])[O])[C][C]([C])[O] 294.183109312 CNP0120364 C17H26O4 107.0492:[C7H5O+H]+H+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA VIEIIIVKLCURFZ 52.90193450189296 107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0120364 0.513909117419405
0.4017670925395636 InChI=1S/C17H26O4/c1-9(18)21-13-12-11(17(5,20)14(13)19)8-15(2,3)6-10-7-16(10,12)4/h10,13-14,19-20H,6-8H2,1-5H3 1144.0;1492.0;1256.0;1244.0;1056.0 2 135.1174:[C]12[C][C]([C])[C][C]=[C]C2([C])[C]1;149.0598:C([C])(=O)O[C]C(=[C])C1([C])[C][C]1;150.0279:C([C])(=O)O[C]1[C]=[C]C([C])([C]1)[O];167.0327:C1([C])=[C][C]([C](C1([C])[O])[O])O[C]=O;167.0709:C([C])(=O)O[C]1[C]=C([C])C([C])([C]1)[O] 294.183109312 CNP0110971 C17H26O4 135.1174:[C10H13+H]+H+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA KPVVUSNUSZMDQB 52.68518799642207 135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0110971 0.5862480441091282
0.4006607440736246 InChI=1S/C17H26O4/c1-5-21-17(4)7-10-12(9-20-15(10)19)14(18)11-6-16(2,3)8-13(11)17/h11,13-14,18H,5-9H2,1-4H3 1256.0;1256.0;1592.0;1256.0;796.0 2 121.0307:C1([C][C][C])=[C][C]OC1=O;135.1174:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];150.0279:C1([C])=C([C]OC1=O)[C]([C][C])[O];167.0327:C1([C][C]([C])[O])=C([C]OC1=O)[C][O];167.0709:[C]([C])O[C]([C])[C]C1=[C][C]OC1=O 294.183109312 CNP0190811 C17H26O4 121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CPIWQHDTPYKJDN 52.54010847647157 121.0307_87.4;135.1174_66.2;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0190811 0.6182385881664005
0.3956513256113296 InChI=1S/C17H26O4/c1-16(2)8-12(18)14-13(21-16)6-9-5-10(17(3,4)20)7-11(9)15(14)19/h9-11,15,19-20H,5-8H2,1-4H3 1504.0;1244.0;1156.0;1604.0;796.0 2 107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];121.0307:C1([C][C]([C])OC([C])=[C]1)=O;149.0598:C1([C]C([C])([C])OC([C])=C1[C])=O;150.0279:[C]1[C]C(=C([C]=O)[C]([C]1[C])[O])[O];167.0709:C1([C]C([C])([C])OC([C])=C1[C][O])=O 294.183109312 CNP0130060 C17H26O4 107.0492:[C7H8O-H]+;121.0307:[C7H7O2-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA KPAAKVUQSIYCFB 51.88320511544589 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0130060 0.5994423417076211
0.3764978179796311 InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3 1268.0;1268.0;808.0;696.0;1056.0 2 91.0546:[C]([C])=[C][C][C][C]=[C];107.0492:[C]([C])=[C][C][C]([C]=[C])[O];121.0307:[C](=[C])[C]1[C][C]=[C]C(=O)O1;167.0327:[C](=[C])[C]1[C]([C]=[C]C(=O)O1)O[C]=O;167.0709:[C]([C])[C]([C])C(=O)O[C][C]=[C][C]=O 294.183109312 CNP0327908 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;121.0307:[C7H6O2-H]+;167.0327:[C8H6O4]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA FRQOREGPSMRWBY 49.371535620594045 91.0546_50.0;107.0492_149.9;121.0307_87.4;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0327908 0.5274057302480437
0.3748252347033425 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3 1244.0;1539.0;1244.0;1244.0;1244.0 2 107.0492:[C]([C][C][C]([C])[C]=O)=[C];135.1174:[C]([C][C][C]([C])[C][C])=C([C])[C];149.0598:[C]([C][C][C]([C])[C]=O)=[C][C][C]=O;167.0327:[C]([C]OC([C])=O)[C]([C][C]=O)[C]=O;167.0709:[C]([C])([C]OC([C])=O)[C][C]C([C])=O 294.183109312 CNP0234168 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA NROLLRKCRCVSPY 49.152203659397486 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0234168 0.6216656596909443
0.3742685718855374 InChI=1S/C17H26O4/c1-11(2)6-5-7-12(3)15-9-8-14(17(19)20)10-16(15)21-13(4)18/h6,10,12,15-16H,5,7-9H2,1-4H3,(H,19,20) 1244.0;1256.0;796.0;808.0 2 135.1174:[C]([C][C][C]([C])[C][C][C])=[C][C];150.0279:[C][C]C(=[C][C]OC([C])=O)[C]=O;167.0327:[C]1[C]C(=[C][C]([C]1)O[C]=O)C(=O)[O];167.0709:[C]1[C]C(=[C][C]([C]1[C][C])[O])C(=O)[O] 294.183109312 CNP0302796 C17H26O4 135.1174:[C10H17-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H8O4-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ODOMZDLREGFENP 49.079206428535954 135.1174_66.2;150.0279_78.7;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0302796 0.6210779826660263
0.3646001794068382 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 808.0;808.0;808.0;908.0 2 107.0492:[c]1[c]c([C])[c]c([c]1)[O];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0598:[C]([C]c1[c][c][c]c([c]1)[O])[C]=O;167.0709:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O 294.183109312 CNP0294782 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0598:[C9H7O2+H]+H+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA LPRPIMHDDACJHT 47.81135476815314 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0294782 0.504663524084912
0.3646001794068382 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 808.0;808.0;808.0;908.0 2 107.0492:[c]1[c]c([C])[c][c]c1[O];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0598:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;167.0709:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O 294.183109312 CNP0314204 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0598:[C9H7O2+H]+H+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA NLDDIKRKFXEWBK 47.81135476815314 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0314204 0.5048221478793115
0.3608288271271204 InChI=1S/C17H26O4/c1-12(2)15-7-9-17(4,20)8-5-6-14(11-18)10-16(15)21-13(3)19/h6-7,9,11-12,15-16,20H,5,8,10H2,1-4H3 1520.0;1156.0;1156.0;1244.0;796.0 2 91.0546:[C][C][C][C]([C])[C]=[C];107.0492:[C]([C][C][C][C])=[C][C]=O;135.1174:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];149.0598:[C]([C][C][C]([C]=[C])[O])=C([C])[C]=O;167.0709:[C]([C][C])=C([C][C]OC([C])=O)[C]=O 294.183109312 CNP0250923 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA LJPDGWZMSFNUPH 47.31680355291617 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0250923 0.5459829497159616
0.3570820471570195 InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3 1256.0;1244.0;1244.0;1508.0;960.0 2 91.0546:[C]([C][C]=[C])[C]=[C][C];107.0492:C(=[C])([C])C([C][C][C])=O;149.0598:[C]([C][C]=[C])C(=[C][C])OC([C])=O;150.0279:[C]([C]C(=[C])C([C])=O)[C]O[C]=O;167.0709:[C]([C]C(=[C])C([C])=O)[C]OC([C])=O 294.183109312 CNP0120218 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA IULUGGNZUILXOI 46.82547459449343 91.0546_50.0;107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0120218 0.5652284340751677
0.3454568074809032 InChI=1S/C17H26O4/c1-10(2)14-8-16(20)11(3)6-7-15(19)12(4)17(9-14)21-13(5)18/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1244.0;1056.0;1244.0;1044.0 2 91.0546:[C]([C][C]=[C])[C][C]=[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];149.0598:[C](=[C])[C][C][C]([C]=[C])OC([C])=O;167.0709:[C]([C][C]=[C])[C](C(=[C])[C]O[C]=O)[O] 294.183109312 CNP0144655 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA HWDAANHXRQWFPQ 45.30101440546154 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0144655 0.5657853944508068
0.3417266241659499 InChI=1S/C17H26O4/c1-11-5-6-12-14(2,9-11)7-8-17(20)10-21-16(4,19)13(18)15(12,17)3/h7-8,11-12,19-20H,5-6,9-10H2,1-4H3 796.0;1492.0;1244.0;1056.0 2 135.1174:[C]1[C][C]([C])[C]C([C])([C]=[C])[C]1;149.0598:[C]1=[C][C]([C])[C]C([C])([C]=O)[C]1[O];167.0327:[C](=[C])C1([C]OC([C])(C([C]1)=O)[O])[O];167.0709:[C](=[C])C1([C]O[C]([C])C([C]1[C])=O)[O] 294.183109312 CNP0133635 C17H26O4 135.1174:[C10H16-H]+;149.0598:[C9H10O2-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA POOMIGIYINVQEN 44.81186182711773 135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0133635 0.5770979490708431
0.3361515781335779 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,15,20H,1,8-10H2,2-6H3 1520.0;1244.0;1320.0;1244.0;1044.0 2 91.0546:[C](=[C])[C]([C])[C][C][C];107.0492:C([C])(=[C][C]([C])[C])[C]=O;135.1174:[C](=[C])[C]([C])[C][C][C][C]([C])[C];149.0598:[C](=[C])C([C])([C][C][C]=[C][C]=O)[O];167.0709:C([C])(=[C][C])C([C][C]OC([C])=O)=O 294.183109312 CNP0231594 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA HHZNVUJWWSMQHR 44.08078565448344 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0231594 0.5870495789387572
0.3344810138777296 InChI=1S/C17H26O4/c1-10-4-5-13-14(8-10)16(20)9-11(2)17(13)15(19)6-7-21-12(3)18/h9-10,13-14,16-17,20H,4-8H2,1-3H3 1244.0;1408.0;1244.0;796.0 2 107.0492:C1([C])=[C][C]([C][C][C]1)[O];135.1174:[C]1[C][C]([C])[C][C][C]1[C][C][C];149.0598:C1([C])=[C][C]([C][C][C]1C([C])=O)[O];167.0709:[C]([C]C([C]C([C])=[C])=O)OC([C])=O 294.183109312 CNP0433074 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA QFIGERUCAGJGAS 43.86171845482024 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0433074 0.6423041176202557
0.3344508532561281 InChI=1S/C17H26O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-16,18,20H,1,4-5,7-10H2,2-3H3 1056.0;1244.0;1044.0;1244.0;1244.0 2 91.0546:[C]([C][C]=[C][C])[C]=[C];107.0492:[C]([C][C]=[C][C][O])[C]=[C];135.1174:[C]([C])C(=[C])[C]1[C][C]([C])[C]1[C];149.0598:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1;167.0709:[C]1[C]C([C])([C]O[C]=O)[C]1[C][C][O] 294.183109312 CNP0323972 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA PKCXBKBMBZLMJG 43.85776338222054 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0323972 0.6311660141362614
0.3341611784989216 InChI=1S/C17H26O4/c1-11-5-6-15(3)14(7-11)20-10-17(21-12(2)18)9-13(19)8-16(15,17)4/h7,13-14,19H,5-6,8-10H2,1-4H3 1256.0;1256.0;1404.0;1268.0;1068.0 2 91.0546:[C]1[C][C]=[C][C][C]1[C];107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];135.1174:C([C])([C])=[C][C]C([C])([C])[C][C];149.0598:C([C])(=O)OC1([C][C][C][C]1[C])[C];167.0709:C([C])(=O)OC1([C][C][C][C]1[C])[C][O] 294.183109312 CNP0310683 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA JOSWSHMILLNSHR 43.81977727204716 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0310683 0.5728357021421769
0.3237418789678661 InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3 1492.0;1244.0;1592.0;1044.0 2 107.0492:[C]([C]=O)=[C][C][C]([C])[C];149.0598:[C]1([C])[C][C]([C][C]=[C]1)OC([C])=O;150.0279:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;167.0709:[C]([C])([C][C]OC([C])=O)C([C]=O)=[C] 294.183109312 CNP0176556 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA DSVSTMJOGQEZJX 42.4534564240284 107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0176556 0.6028125208809819
0.3227301988601708 InChI=1S/C17H26O4/c1-9(2)13-7-6-11(4)17(20)14(13)8-10(3)15(16(17)19)21-12(5)18/h8,11,13-16,19-20H,1,6-7H2,2-5H3 1256.0;1044.0;1244.0;1056.0 2 121.0307:C([C])(=[C])[C]([C])OC([C])=O;135.1174:[C]([C])[C](C(=[C])[C])[C][C]=[C][C];167.0327:[C]1=[C][C][C]([C]([C]1OC([C])=O)[O])[O];167.0709:C1([C])=[C][C][C]([C][C]1OC([C])=O)[O] 294.183109312 CNP0254534 C17H26O4 121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA RXHIKAIVEMAPRU 42.32079111207052 121.0307_87.4;135.1174_66.2;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0254534 0.599940181461595
0.3200029289246193 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3 1044.0;1244.0;1244.0;1056.0 2 107.0492:C1([C])=[C]C([C][C][C]1)=O;121.0307:[C]1=[C]C([C][C]([C][O])[C]1)=O;149.0598:[C]([C])C1([C]C([C]=[C][C]1)=O)[C][O];167.0709:C1([C])=[C]C([C][C]([C][O])[C]1[C][O])=O 294.183109312 CNP0293067 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA OAASJLOTHOKQQN 41.96315423254593 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0293067 0.6328201552219681
0.3198455246663173 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,13,15,20H,1-2,8-10H2,3-6H3 1244.0;1156.0;1244.0;1044.0 2 107.0492:C(=[C])([C][C]([C])[C])[C]=O;135.1174:[C](=[C])[C]([C])[C][C][C][C]([C])[C];149.0598:[C](=[C])[C]([C][C][C]C(=[C])[C]=O)[O];167.0709:C(=[C])([C][C])C([C][C]OC([C])=O)=O 294.183109312 CNP0399974 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA FRZLPCRBQQALBI 41.942513236570726 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0399974 0.5869770992949708
0.306173239980276 InChI=1S/C17H26O4/c1-6-15-14(8-20-11(5)18)16-13(10(4)21-15)7-12(9(2)3)17(16)19/h6,9-10,12-13,15,17,19H,1,7-8H2,2-5H3 1915.0;1332.0;1244.0;1044.0 2 107.0492:[C](=[C])[C][C][C]O[C][C];135.1174:[C]([C])([C])[C]1[C][C]([C][C])[C][C]1;149.0598:[C](=[C])[C]1[C]=C([C][C]([C])O1)[C][O];167.0709:C([C])(=O)O[C][C]=C1[C][C][C][C]1[O] 294.183109312 CNP0197689 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA LGRRZBIIUKBQSK 40.14961654990703 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0197689 0.5181742873272144
0.3020849743685552 InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3 1492.0;1756.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];135.1174:[C]([C])C([C])([C]C([C])([C])[C])[C];150.0279:[C]([C])O[C]1C([C][C])=[C]C(=O)O1;167.0709:[C]1([C][C][C]([C])C2=C1[C]OC2=O)[O] 294.18310931199994 CNP0237037 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA WWHZNPIYQAOPQX 39.61350733057965 107.0492_149.9;135.1174_66.2;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0237037 0.5206255629146725
0.3020849743685552 InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3 1492.0;1756.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];135.1174:[C]([C])C([C])([C]C([C])([C])[C])[C];150.0279:[C]([C])O[C]1[C]=C([C][C])C(=O)O1;167.0709:[C]1([C][C][C]([C])C2=C1C(=O)O[C]2)[O] 294.183109312 CNP0399928 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA XUUGSOPITUNJLM 39.61350733057965 107.0492_149.9;135.1174_66.2;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0399928 0.5150195492810695
0.3008951531816472 InChI=1S/C17H26O4/c1-10-8-12(19)9-17(5)7-6-13(16(3,4)20)15(14(10)17)21-11(2)18/h8,13-15,20H,6-7,9H2,1-5H3 1044.0;1439.0;1256.0;1392.0 2 107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;135.1174:[C]([C])C1([C])[C][C][C]=C([C])[C]1;149.0598:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0709:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0257980 C17H26O4 107.0492:[C7H7O]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CZJSYUCQNFGHTH 39.45748172749171 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0257980 0.6090283588086952
0.2900512828162193 InChI=1S/C17H26O4/c1-9(18)21-8-11-12-5-14(19)17(12,4)13-7-16(2,3)6-10(13)15(11)20/h10,13-15,19-20H,5-8H2,1-4H3 1256.0;1056.0;796.0 2 107.0492:[C]([C])=C1[C][C]([C]1[C])[O];149.0598:C([C])(=O)O[C][C]=C1[C][C][C]1[C];167.0709:C([C])(=O)O[C][C]=C1[C][C]([C]1[C])[O] 294.183109312 CNP0351070 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H9O2]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CFQNRKSNUXDZAT 38.03548535342296 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0351070 0.579631370976833
0.2870373048392515 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)6-11-7-16(5)13(19)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1256.0;1156.0;796.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]([C])[C]1)OC([C])=O;167.0709:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O 294.183109312 CNP0246932 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ZLTHPPQICFRHNH 37.64025140001503 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0246932 0.5583460692398621
0.2808857913650164 InChI=1S/C17H26O4/c1-10(12(3)20)17-11(2)14-5-4-13(9-19)8-15(14)16(21-17)6-7-18/h4-5,8,10-12,16-20H,6-7,9H2,1-3H3 1256.0;696.0;1056.0;1684.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];107.0492:[c]1[c]c([c][c][c]1)[C][O];149.0598:[c]1[c]c([c]c([c]1)[C]([C])[O])[C][O];167.0709:[c][c]c([c][c][C]([C][C][O])[O])[C][O] 294.183109312 CNP0086506 C17H26O4 91.0546:[C7H4+2H]+H+;107.0492:[C7H6O]+H+;149.0598:[C9H9O2]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA OCSKCIHWVRRVNE 36.833580943746426 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0086506 0.4036156187612831
0.277132030516201 InChI=1S/C17H26O4/c1-19-15-12-11-14(13-16(15)20-2)9-7-5-4-6-8-10-17(18)21-3/h11-13H,4-10H2,1-3H3 1772.0;808.0;808.0;1572.0;808.0 2 91.0546:[C]([C])[C]c([c][c])[c];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c][c][c]c(c1[O])O[C];135.1174:[C]([C][C][C])[C][C]c([c][c])[c];149.0598:[C]([C])c1[c][c]c(c([c]1)O[C])[O] 294.183109312 CNP0120347 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA CUIKGUWVUPNWNR 36.34133655717071 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 5 15 1093 1093_CNP0120347 0.46597376492973985
0.277132030516201 InChI=1S/C17H26O4/c1-19-15-12-9-11-14(17(15)21-3)10-7-5-4-6-8-13-16(18)20-2/h9,11-12H,4-8,10,13H2,1-3H3 1772.0;808.0;808.0;1572.0;808.0 2 91.0546:[C]([C])[C][c][c][c][c];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c][c]c(c([c]1)O[C])[O];135.1174:[C]([C][C][C])[C][C][c][c][c][c];149.0598:[C]([C])c1[c][c][c]c(c1O[C])[O] 294.183109312 CNP0384840 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA HLCFCLZBEBGAEC 36.34133655717071 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 5 15 1093 1093_CNP0384840 0.45377748960022407
0.2766082744631793 InChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1256.0;1244.0;1056.0;1044.0 2 91.0546:C(=[C])([C])[C]([C])[C][C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];167.0709:[C]([C]C(=[C])[C][O])[C]([C]=[C])O[C]=O 294.183109312 CNP0225552 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA ANADBJSRPFTQQE 36.27265451070621 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0225552 0.5215452458904853
0.2766082744631793 InChI=1S/C17H26O4/c1-10(2)13-8-14(19)11(3)6-7-15-17(5,21-15)16(9-13)20-12(4)18/h13-16,19H,1,3,6-9H2,2,4-5H3 1256.0;1244.0;1056.0;1044.0 2 91.0546:C(=[C])([C])[C]([C][C])[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];167.0709:[C]([C][C]=[C])[C]1C([C])([C]O[C]=O)O1 294.183109312 CNP0314980 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA MRQOXTXISWYVBH 36.27265451070621 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0314980 0.5077622097912547
0.2702462029870872 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0 2 107.0492:C1([C])=[C]C([C][C][C]1)=O;149.0598:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0709:[C]([C])=[C]C([C][C][C]OC([C])=O)=O 294.183109312 CNP0265066 C17H26O4 107.0492:[C7H7O]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA PWOKMCFWNPPAQN 35.43837281370142 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0265066 0.6077896210528276
0.2695351832964761 InChI=1S/C17H26O4/c1-11-9-12-5-7-16(2,20)17(3,14(19)6-8-21-4)15(12)13(18)10-11/h5,7,9,11,13,15,18,20H,6,8,10H2,1-4H3 1156.0;1408.0;1408.0;1244.0 2 91.0546:[C]1([C])[C]=[C][C][C][C]1;107.0492:[C]1[C]=C([C])[C][C]([C]1)[O];149.0598:[C]1=[C][C][C]C([C])([C]=O)C1([C])[O];167.0709:[C](=[C])[C]([C]([C])C([C][C]O[C])=O)[O] 294.183109312 CNP0331512 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GOIFPEJPOWNBLP 35.34513420166821 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0331512 0.573005105334686
0.2681806310635814 InChI=1S/C17H26O4/c1-5-17(11-19)7-6-15(12(2)9-18)8-16(17)13(3)10-21-14(4)20/h5,15-16,18-19H,1-3,6-11H2,4H3 1244.0;1144.0;1044.0 2 107.0492:[C](=[C])[C]([C][O])[C][C]=[C];149.0598:[C](=[C])[C][C]C(=[C])[C]OC([C])=O;167.0709:[C](=[C])[C]([C][O])[C]C(=[C])[C]O[C]=O 294.183109312 CNP0266031 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA MUIQRKVTAUZTQR 35.16750681414393 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0266031 0.5263923067844657
0.2654236683088617 InChI=1S/C17H26O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15H,6,9H2,1-5H3 1244.0;1539.0;796.0 2 107.0492:[C](=[C][C])C([C]([C])[C])=O;135.1174:[C](=[C][C][C])[C][C]([C])[C][C][C];167.0709:[C]([C])[C]([C]([C])[C]=[C][C]=O)O[C]=O 294.183109312 CNP0428493 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA DTPNKMKKMMVAEN 34.80597620666333 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0428493 0.5351131432034362
0.2650285527757484 InChI=1S/C17H26O4/c1-10-12-11(8-13(2,9-18)15(12,4)20)14(3,19)16(5,21)17(10)6-7-17/h8,18-21H,6-7,9H2,1-5H3 1520.0;1308.0;1244.0;1408.0 2 91.0546:[C]1[C]C1([C][C])[C][C];107.0492:[C]1=[C][C]([C])C([C])([C]1)[O];149.0598:[C]1=[C]C([C])([C][O])C([C])(C1=[C])[O];167.0709:C1(=[C][C]([C][O])C([C])([C]1)[O])[C]([C])[O] 294.183109312 CNP0111302 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H7O]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA YIYOYAZGAGODJR 34.7541632619774 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0111302 0.5868769653828049
0.2633595193520203 InChI=1S/C17H26O4/c1-10(2)12-6-7-16(4)13(8-12)17(5,20)15(9-14(16)19)21-11(3)18/h6,10,13,15,20H,7-9H2,1-5H3 1244.0;1856.0;796.0;1256.0 2 91.0546:[C]1[C]=[C][C][C][C]1[C];107.0492:[C]([C])C([C])([C][C])[C]=O;135.1174:[C]1[C]=C([C][C][C]1[C])[C]([C])[C];167.0709:C1([C][C](C([C])([C]C1([C])[C])[O])[O])=O 294.183109312 CNP0075234 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA VFNVULFGDFVUDV 34.53529680592794 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0075234 0.6198409876514538
0.2607790986088672 InChI=1S/C17H26O4/c1-6-11-13(21-10(5)18)7-12-9(4)16(19)17(20)14(8(2)3)15(11)12/h6,8,12-17,19-20H,4,7H2,1-3,5H3 1256.0;1256.0;1408.0;1492.0 2 91.0546:[C]([C])=C1[C][C][C][C]1;107.0492:[C]([C])=C1[C]([C][C][C]1)[O];149.0598:[C](=[C])[C]1[C][C]([C][C]1)OC([C])=O;167.0709:C(=[C])([C]([C][C]OC([C])=O)[C])[C][O] 294.183109312 CNP0259804 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA UJMAANFBOJAGJE 34.19691679798964 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0259804 0.5671856138628898
0.2541538487937834 InChI=1S/C17H26O4/c1-3-8-16(20)12(4-2)10-15(19)11-14(18)9-6-5-7-13(14)17(15,16)21/h4-5,7,12-13,18-21H,2-3,6,8-11H2,1H3 1156.0;1156.0;796.0 2 91.0546:[C]1[C]=[C][C][C]([C]1)[C];149.0598:[C]1[C]=[C][C]2[C]([C]1)[C][C]([C]2[O])[O];167.0709:[C]1[C]=[C][C]2C([C]1)([C][C]([C]2[O])[O])[O] 294.183109312 CNP0408810 C17H26O4 91.0546:[C7H8-H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XLQFWTFMZMCGBS 33.328123563022096 91.0546_50.0;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0408810 0.8433117427502254
0.252651235815686 InChI=1S/C17H26O4/c1-4-21-9-15-12(5-6-18)11(2)16(20)14-8-17(3,10-19)7-13(14)15/h18-20H,4-10H2,1-3H3 1684.0;1572.0;1044.0;1772.0 2 91.0546:[c]1[C]C([C])([C][c]1)[C];107.0492:[c]1[C][C]([C])[C]c1[c][O];149.0598:[C]([C]c1c([C])c([c][c][c]1)[O])[O];167.0709:[C]([C]c(c([C])[c][O])[c][C]O[C])[O] 294.183109312 CNP0338342 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;149.0598:[C9H9O2]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA FNLFOCHVNXNXED 33.13108042856197 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0338342 0.3790184830532915
0.2509746802490921 InChI=1S/C17H26O4/c1-10(11(2)18)13-5-6-14-12(4-7-16(20)21)15(19)8-9-17(13,14)3/h10,12-14H,4-9H2,1-3H3,(H,20,21) 1244.0;1244.0;1044.0 2 107.0492:[C]1[C]C([C][C][C]1[C])=O;135.1174:[C]1[C][C]([C][C])C([C])([C][C])[C]1;167.0709:[C]([C][C]1[C][C][C][C]C1=O)C(=O)[O] 294.183109312 CNP0314460 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H17-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA SYFBKTBFRBKIHC 32.91122756641213 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0314460 0.5185191844810962
0.2498615513495678 InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3 1256.0;1244.0;1404.0 2 135.1174:[C]1[C][C][C]([C])C([C])([C]1[C])[C];167.0327:C([C])(C1([C]O[C]=O)C([C])([C])O1)=O;167.0709:C([C])(=O)O[C]1[C]([C])[C][C]C([C]1)=O 294.183109312 CNP0270914 C17H26O4 135.1174:[C10H17-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA DPWOQVYZNDXRAN 32.76525890341141 135.1174_66.2;167.0327_59.9;167.0709_162.3 3 15 1093 1093_CNP0270914 0.5044974014308314
0.2442383229825075 InChI=1S/C17H26O4/c1-10-9-20-17(19)6-5-13-8-14(21-12(3)18)7-11(2)16(13,4)15(10)17/h8,10-11,14-15,19H,5-7,9H2,1-4H3 1056.0;1244.0;1504.0 2 135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];149.0598:[C]1[C][C]([C]=[C][C]1[C])OC([C])=O;167.0709:[C]([C][C]=[C][C]([C])OC([C])=O)[C][O] 294.183109312 CNP0429491 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA HIAJHMTXQCMYCI 32.02786440503991 135.1174_66.2;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0429491 0.5625947999265909
0.2430869752005281 InChI=1S/C17H26O4/c1-10(2)13-9-14(21-12(4)18)16(5)8-6-7-11(3)17(16,20)15(13)19/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1244.0;1256.0;1492.0 2 107.0492:[C]1[C][C][C][C](C1=[C])[O];149.0598:C(=[C])([C])[C]([C][C]OC([C])=O)[C];167.0709:[C](=[C])[C](C([C])([C])[C]OC([C])=O)[O] 294.183109312 CNP0112275 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA PYEBFIUFFYYLJH 31.876883960226916 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0112275 0.552858118628112
0.2421441889402751 InChI=1S/C17H26O4/c1-8(2)10-5-6-17(4)9(3)13-11(7-12(18)19)21-16(20)15(17)14(10)13/h8,10-11,13-16,20H,3,5-7H2,1-2,4H3,(H,18,19) 1144.0;1244.0;1504.0 2 135.1174:[C]1[C][C][C]2[C]C(=[C])C1([C])[C]2;149.0598:C1(=[C])[C]2[C]O[C]([C]([C]2)[C]1[C])[O];167.0709:C(=[C])([C][C]([C]C(=O)[O])[O])[C]([C])[C] 294.183109312 CNP0087310 C17H26O4 135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA PBMBHKUNIJQHFJ 31.753252950409998 135.1174_66.2;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0087310 0.5307854191714987
0.2380666412900408 InChI=1S/C17H26O4/c1-13(2)6-5-7-14(3)8-9-17(20)16(10-11-18)12-21-15(4)19/h6,8,10-12,17-18,20H,5,7,9H2,1-4H3 1160.0;796.0 2 167.0327:[C]([C])[C](C([C]=[C][O])=[C]O[C]=O)[O];167.0709:[C]([C]=[C][C])[C]([C]=[C]OC([C])=O)[O] 294.183109312 CNP0371724 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA BFSSVMGCHJYNLB 31.218549216564973 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0371724 0.39756854823930793
0.2330560528322866 InChI=1S/C17H26O4/c1-10(2)12-8-14-16(4,9-13(12)19)7-6-15(17(14,5)20)21-11(3)18/h14-15,20H,6-9H2,1-5H3 1408.0;1439.0;1244.0 2 107.0492:[C]1[C][C][C]([C])[C]C1=O;135.1174:C([C])([C])=C1[C][C][C]([C])[C][C]1;167.0709:[C]1[C][C](C([C])([C][C]1[C])[O])O[C]=O 294.183109312 CNP0202552 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GKCUTERFTPOUJM 30.561492429756363 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0202552 0.6129006539769053
0.2309357871557278 InChI=1S/C17H26O4/c1-11-8-14(19-4)9-12(2)17(11,3)7-6-13-10-15(20-5)21-16(13)18/h8,10,12,14-15H,6-7,9H2,1-5H3 708.0;796.0 2 135.1174:C1([C])=[C][C][C][C]([C])C1([C])[C];167.0709:[C]([C]C1=[C][C](O[C])OC1=O)[C][C] 294.183109312 CNP0429926 C17H26O4 135.1174:[C10H15]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA IJXOWWJEAKZDNS 30.28345423836103 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0429926 0.493720097990524
0.2294472269931033 InChI=1S/C17H26O4/c1-10(9-18)16-15(21-12(3)19)6-5-13-8-14(20)7-11(2)17(13,16)4/h8-11,14-16,20H,5-7H2,1-4H3 1244.0;1056.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];167.0709:[C]([C])([C]=O)[C]([C]OC([C])=O)[C][C] 294.183109312 CNP0169658 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA UVIZSEOMDKNCPM 30.08825390098115 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0169658 0.6128420022865849
0.2294472269931033 InChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3 1244.0;1056.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];167.0709:C([C])(=[C][C][C])[C]([C][O])OC([C])=O 294.183109312 CNP0436383 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA YXIHIUFDGHGIME 30.08825390098115 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0436383 0.4973804154826963
0.2275345082166333 InChI=1S/C17H26O4/c1-13-14(10-12-16(13)19)9-11-15(18)7-5-3-4-6-8-17(20)21-2/h9-15,18H,3-8H2,1-2H3 1244.0;696.0;1244.0;796.0 2 91.0546:[C]=[C][C]([C]=[C])[C][C];107.0492:[C]=[C][C]1[C]=[C]C([C]1)=O;121.0307:[C](=[C][C][C]=[C][C]=O)[C][O];149.0598:[C](=[C][C]1[C]=[C]C([C]1)=O)[C]([C])[O] 294.183109312 CNP0282970 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H6O]+H+;121.0307:[C7H7O2-2H]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA PYSYKQGONWWFCR 29.83743209353637 91.0546_50.0;107.0492_149.9;121.0307_87.4;149.0598_73.7 4 15 1093 1093_CNP0282970 0.5065956149410835
0.2267947106225055 InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3 1244.0;1256.0;1156.0;1256.0 2 107.0492:[C]1[C]C(=[C])[C][C][C]1[O];121.0307:[C]([C])OC(C(=[C])[C][C])=O;135.1174:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;149.0598:[C]([C])OC(C(=[C])[C]([C][C])[C])=O 294.183109312 CNP0128713 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA FIFQGYSWRXETDB 29.74041972978215 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0128713 0.5628914879931156
0.2241638287523963 InChI=1S/C17H26O4/c1-10(9-18)15-8-17(4)11(2)5-14(20)6-13(17)7-16(15)21-12(3)19/h6,11,14-16,18,20H,1,5,7-9H2,2-4H3 1244.0;1056.0;1756.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C]1([C])[C][C][C]=C([C])C1([C])[C];167.0709:C(=[C])([C][O])[C][C]([C][C])OC([C])=O 294.183109312 CNP0435994 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XZLVCWFYSRUWKU 29.39542256974363 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0435994 0.5657108360969666
0.2226586344489365 InChI=1S/C17H26O4/c1-11-6-5-7-13-8-9-14(21-12(2)19)15(17(11,13)4)16(3,20)10-18/h7,10-11,14-15,20H,5-6,8-9H2,1-4H3 1244.0;796.0;1156.0 2 91.0546:[C]1[C][C]=[C][C]([C])[C]1;135.1174:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];167.0709:[C]([C])[C]([C][C]([C])[C]=O)OC([C])=O 294.183109312 CNP0333708 C17H26O4 91.0546:[C7H9-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ZBNDWJVBOJZWDW 29.198040936649534 91.0546_50.0;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0333708 0.5774690874280413
0.2219211481450127 InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3 1072.0;796.0 2 107.0492:[C](=[C])[C]([C])[C]C([C])=O;167.0709:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0164156 C17H26O4 107.0492:[C7H8O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA IPTYHUPNHDORPF 29.101331660831526 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0164156 0.41909077242483794
0.2214618655726833 InChI=1S/C15H23N3O3/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21/h4-9H2,1-3H3,(H2-,16,17,19,20,21)/p+1 1585.0;1674.0;1409.0;1101.0 2 91.0546:[C]1[C][C]c([c][C]1)[c];149.0598:[C]1[C][C]c([c][C]1)c([c][c][O])[O];150.0279:c1([C])[c]nc(c(c1[O])[C][O])[O];167.0327:c1([C])[c]nc(c(c1[O])C(=[N])[O])[O] 294.18121804809 CNP0120200 C15H24N3O3+ 91.0546:[C7H7]+;149.0598:[C9H10O2-H]+;150.0279:[C7H5NO3-H]+;167.0327:[C7H5N2O3+H]+H+ UHFFFAOYSA BBRXWDUTOHHOFI 29.04110425765197 91.0546_50.0;149.0598_73.7;150.0279_78.7;167.0327_59.9 4 15 1093 1093_CNP0120200 0.35406490743131125
0.2212444077225815 InChI=1S/C17H26O4/c1-10-6-12(19)8-17(5)9-15(21-11(2)18)14(7-13(10)17)16(3,4)20/h6,13-15,20H,7-9H2,1-5H3 1044.0;1439.0;1756.0 2 107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;135.1174:C1([C])=[C][C][C]C([C])([C])[C]1[C];167.0709:C([C])(=O)O[C][C][C]([C])[C]C([C])=O 294.183109312 CNP0196762 C17H26O4 107.0492:[C7H7O]+;135.1174:[C10H14]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA KGOSORCULHNMRS 29.0125882145846 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0196762 0.5837160351428284
0.219757857521377 InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3 1160.0;796.0 2 107.0492:[C]([C])=[C]C([C][C][C])=O;167.0709:C([C])([C][C]=O)=[C][C]([C])OC([C])=O 294.183109312 CNP0110250 C17H26O4 107.0492:[C7H9O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA AXXJTACQKRRZET 28.8176514507956 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0110250 0.4176809892946805
0.216408273845603 InChI=1S/C17H26O4/c1-13(2)11-17(19)20-10-9-14(3)7-6-8-15(4)12-21-16(5)18/h6-9,13H,10-12H2,1-5H3 1160.0;1172.0;720.0;1160.0 2 91.0546:[C](=[C][C]=[C][C])[C][C];107.0492:[C](=[C][C])C([C])=[C][C][O];135.1174:[C](=[C][C]=C([C])[C])C([C])=[C][C];149.0598:[C](=[C][C])C([C])=[C][C]OC([C])=O 294.183109312 CNP0292596 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA LIAIVEVJGWDXOQ 28.37840829488551 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0292596 0.3824024580030793
0.2154101640442524 InChI=1S/C17H26O4/c1-9-12(19)8-11-13(21-10(2)18)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1244.0;1056.0 2 167.0327:C1(=[C])[C]([C][C]([C]O[C]=O)[C]1[O])[O];167.0709:C1(=[C])[C][C][C]([C]OC([C])=O)[C]1[O] 294.183109312 CNP0157601 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA OKAWXMRAIZTXIT 28.247522506821504 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0157601 0.5095440128808048
0.2101988386625062 InChI=1S/C17H26O4/c1-13(10-18)15-17(4,12-20-16(2,3)21-15)19-11-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3 360.0;360.0;1056.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];149.0598:[c]1[c][c][c]c([c]1)[C]O[C][C][O] 294.183109312 CNP0302863 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H7O]+;149.0598:[C9H9O2]+ UHFFFAOYSA VPUMLCSEKGWYIX 27.56414235313012 91.0546_50.0;107.0492_149.9;149.0598_73.7 3 15 1093 1093_CNP0302863 0.3694632525138037
0.20948669265807 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)8-11-13(19)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1244.0;1156.0 2 167.0327:C1(=[C])[C]([C][C]([C][O])[C]1[O])O[C]=O;167.0709:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O 294.183109312 CNP0238116 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA JKUMOPTUUOCFNV 27.47075604344641 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0238116 0.5073897945393583
0.209005012194355 InChI=1S/C17H26O4/c1-4-12-9-14-16(2,15(18)19)13-8-6-5-7-11(13)10-20-17(14,3)21-12/h10,12-14H,4-9H2,1-3H3,(H,18,19) 1256.0;1056.0 2 149.0598:[C]1[C][C]C(=[C])[C]([C]1)[C]C(=O)[O];167.0709:[C]1[C][C]C(=[C][O])[C]([C]1)[C]C(=O)[O] 294.183109312 CNP0086528 C17H26O4 149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CBIDMVNWAPNTBS 27.407591522866557 149.0598_73.7;167.0709_162.3 2 15 1093 1093_CNP0086528 0.434357304342498
0.2040536744453406 InChI=1S/C17H26O4/c1-10-12-5-6-16(12,4)13-7-15(3,9-18)8-17(13,20)14(10)21-11(2)19/h13-14,18,20H,5-9H2,1-4H3 1244.0;1144.0 2 149.0598:[C]1[C]C(=[C][C]OC([C])=O)[C]1[C];167.0709:C([C])(=O)O[C]C1([C][C]([C])[C][C]1)[O] 294.183109312 CNP0356636 C17H26O4 149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XEXDYIBIIXCKRI 26.758304498158527 149.0598_73.7;167.0709_162.3 2 15 1093 1093_CNP0356636 0.5413568878705579
0.2039013689310977 InChI=1S/C17H26O4/c1-9-6-16(20)14(17(4,5)21-11(3)18)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3 1539.0;796.0;1439.0;1244.0 2 91.0546:C1([C])=C([C])[C][C][C]1;107.0492:C1([C])=C([C])[C][C]C1=O;135.1174:[C]([C])([C])[C]1[C][C]C([C])=C1[C];149.0598:[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O 294.183109312 CNP0196414 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA PSVQRRSHJWNFPZ 26.738332119136498 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0196414 0.519792979331872
0.1969673979768761 InChI=1S/C17H26O4/c1-11-6-7-13-12(16(11,2)10-8-14(18)19)5-4-9-17(13,3)15(20)21/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1144.0;1244.0;1044.0;1244.0 2 91.0546:[C]=1[C][C][C]([C])[C][C]1;121.0307:[C]=1[C][C][C]([C][C]1)C(=O)[O];135.1174:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;149.0598:[C]=1[C][C][C]([C]([C][C])[C]1)C(=O)[O] 294.183109312 CNP0106303 C17H26O4 91.0546:[C7H8-H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA GRZHBUGUDUJHNM 25.82905515228556 91.0546_50.0;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0106303 0.6651965321201481
0.1954632660588845 InChI=1S/C17H26O4/c1-10-4-5-13-11(2)7-12(20-15(13)6-10)8-17(3)9-14(18)16(19)21-17/h6,11-15,18H,4-5,7-9H2,1-3H3 808.0;1256.0 2 135.1174:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];167.0709:[C][C][C][C]C1([C])[C][C](C(=O)O1)[O] 294.183109312 CNP0072307 C17H26O4 135.1174:[C10H16-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA BTUXDAQOACITBL 25.63181283368277 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0072307 0.5045392000835673
0.1928573239336034 InChI=1S/C17H26O4/c1-11-14-12(9-18)8-16(10-19,17(14,20)21-3)15(11,2)13-6-4-5-7-13/h10,12-14,18,20H,1,4-9H2,2-3H3 1392.0;1044.0 2 135.1174:[C]([C])[C]([C][C])[C]([C])C(=[C])[C];167.0709:[C](=[C])[C]1[C][C][C]([C]=O)C1([O])O[C] 294.183109312 CNP0092470 C17H26O4 135.1174:[C10H15]+;167.0709:[C9H11O3]+ UHFFFAOYSA APDVYWCYZJTSMI 25.29008611358134 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0092470 0.511798594816638
0.192394536345581 InChI=1S/C17H26O4/c1-3-12-5-7-16(20)14(4-2,9-12)11-15(19)10-13(18)6-8-17(15,16)21/h3-4,12-13,18-21H,1-2,5-11H2 1592.0;1256.0;1492.0 2 91.0546:[C](=[C])[C][C][C][C]=[C];135.1174:[C](=[C])[C]1[C][C][C][C]([C]=[C])[C]1;167.0709:[C](=[C])C1([C])[C][C]([C](C1([C])[O])[O])[O] 294.183109312 CNP0161618 C17H26O4 91.0546:[C7H9-2H]+;135.1174:[C10H12+2H]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA YZVWXMHQIMVSCM 25.229399084877095 91.0546_50.0;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0161618 0.6315971659427619
0.1915933352196815 InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1244.0;1244.0;1244.0;1244.0 2 91.0546:[C]=1[C][C][C][C]([C])[C]1;121.0307:[C]=1[C][C][C][C]C1C(=O)[O];135.1174:[C]1[C][C]([C])C([C])([C])[C][C]1[C];149.0598:[C]=1[C][C][C][C]([C][C])C1C(=O)[O] 294.183109312 CNP0257040 C17H26O4 91.0546:[C7H9-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA FCJKOBAGJCMBSO 25.124334651465823 91.0546_50.0;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0257040 0.6519894000563745
0.1878591256192686 InChI=1S/C17H26O4/c1-10(2)13-6-7-16(5)15(21-12(4)18)8-14(19)11(3)17(16,20)9-13/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1056.0;1256.0 2 135.1174:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];167.0709:C1(=[C])[C]([C][C](C([C])([C])[C]1[O])[O])[O] 294.183109312 CNP0203365 C17H26O4 135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA STYMVDUFEOAVMQ 24.63465409158667 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0203365 0.500443509366727
0.1857649915770362 InChI=1S/C17H26O4/c1-8-6-7-10-12(16(10,3)4)13-11(8)14(21-9(2)18)15(19)17(13,5)20/h10-15,19-20H,1,6-7H2,2-5H3 1144.0;1256.0 2 135.1174:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C];167.0709:C(=[C])([C])[C]1[C]C([C])([C]([C]1[O])[O])[O] 294.183109312 CNP0183750 C17H26O4 135.1174:[C10H13+H]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA UNEQMTVAPUJKHA 24.360042636956752 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0183750 0.49934859988258373
0.1705289280328667 InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3 1492.0;1492.0;1768.0;1868.0 2 91.0546:[C]=[C]C(=[C][C][C])[C];107.0492:[C](=[C]C(=[C])[C])[C]([C])[O];135.1174:[C]1([C])[C]=C([C])[C]([C][C]1)[C][C];149.0598:[C]1=[C][C][C]([C][O])[C]([C])C1([C])[O] 294.183109312 CNP0284901 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA BKKVQYQKBXOJNU 22.362081910317706 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0284901 0.4614285311029249
0.1702958280669192 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,18-20H,1,4,7-8H2,2-3,5H3 1156.0;1656.0;1244.0 2 107.0492:C(=[C])([C])[C][C]O[C]=[C];135.1174:C(=[C])([C])[C][C][C][C]([C])[C][C];149.0598:[C](=[C])[C][C]([C]=[C][C])OC(=[C])[O] 294.183109312 CNP0425778 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA QQYCGXDOCUXJKE 22.33151465940058 107.0492_149.9;135.1174_66.2;149.0598_73.7 3 15 1093 1093_CNP0425778 0.45936502438557275
0.1667266199704057 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-16(5)17(10-13)15(4,11-20-16)8-9-19-17/h8-9,13H,6-7,10-11H2,1-5H3 1604.0;1244.0;1244.0 2 107.0492:[C]1=[C]C([C])([C])[C]([C])O1;121.0307:[C]1=[C][C]2[C]O[C]([C])[C]2O1;149.0598:[C]1=[C][C]2[C]OC([C])([C])C2([C])O1 294.183109312 CNP0252938 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA UYIUHPRTRWNSIK 21.863471350092837 107.0492_149.9;121.0307_87.4;149.0598_73.7 3 15 1093 1093_CNP0252938 0.40452737290590457
0.1593479766983152 InChI=1S/C18H22N4/c19-11-13-6-7-16-17(10-13)21-18(20-16)14-8-9-22(12-14)15-4-2-1-3-5-15/h6-7,10,14-15H,1-5,8-9,12H2,(H,20,21) 1772.0;1743.0 2 107.0492:[c]([c])c1c([c])n[c]n1;167.0709:[c]1[c]c([c]c2c1nc([C]([C])[C])n2)[C] 294.184446704 CNP0015970 C18H22N4 107.0492:[C6H4N2+2H]+H+;167.0709:[C11H9N2-2H]+ UHFFFAOYSA NHVJQBZVOKEAQE 20.895882876155436 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0015970 0.31324505930812807
0.1528879497339039 InChI=1S/C17H26O4/c1-12(11-18)6-5-9-17(4,21-14(3)19)15-8-7-13(2)16(20)10-15/h6-7,15,18H,5,8-11H2,1-4H3 1291.0;1244.0 2 91.0546:[C]1[C]=C([C])[C][C][C]1;167.0709:[C]([C])C([C])([C][C][C]=O)OC([C])=O 294.183109312 CNP0291649 C17H26O4 91.0546:[C7H9-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA QOGFSVSGKSRSIN 20.04875591777108 91.0546_50.0;167.0709_162.3 2 15 1093 1093_CNP0291649 0.48639609451074517
0.1311401560287392 InChI=1S/C17H26O4/c1-5-20-16(4)8-7-12-11(3)15(18)21-14(12)13-10(2)6-9-17(13,16)19/h6,11-14,19H,5,7-9H2,1-4H3 1256.0 2 167.0709:[C]([C][C]1[C]([C])C(=O)O[C]1)[C]([C])[O] 294.183109312 CNP0250602 C17H26O4 167.0709:[C9H13O3-2H]+ UHFFFAOYSA XQRDLQSREIYMDZ 17.19688820351528 167.0709_162.3 1 15 1093 1093_CNP0250602 0.4687967963581639
0.1249540640928599 InChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3 1392.0 2 167.0709:[C]([C])=[C][C]([C]([C])[C]=O)OC([C])=O 294.183109312 CNP0272542 C17H26O4 167.0709:[C9H11O3]+ UHFFFAOYSA NMFFRLYFDXSRFV 16.38568334712735 167.0709_162.3 1 15 1093 1093_CNP0272542 0.4616688283678867
0.1243874427859593 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)8-13(21-10(2)18)15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O] 294.183109312 CNP0233507 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA KWODUGOITVWOAV 16.311380223175263 107.0492_149.9;149.0598_73.7 2 15 1093 1093_CNP0233507 0.47276793749915774
0.1243874427859593 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)13(21-10(2)18)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O] 294.183109312 CNP0322700 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA AJHZQYZRZADCGR 16.311380223175263 107.0492_149.9;149.0598_73.7 2 15 1093 1093_CNP0322700 0.47276793749915774
0.1242063200379397 InChI=1S/C17H26O4/c1-13(9-7-11-15(3)17(19)21-5)8-6-10-14(2)12-16(18)20-4/h8,11-12H,6-7,9-10H2,1-5H3 1072.0;796.0 2 107.0492:[C][C][C]C([C])=[C][C]=O;135.1174:[C]([C][C]C([C])=[C])=C([C])[C][C] 294.183109312 CNP0108153 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+ UHFFFAOYSA HRWWOZNWALZIMI 16.2876289349114 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0108153 0.3606532548500536
0.1240528815005798 InChI=1S/C17H26O4/c1-10-7-14(21-12(3)18)9-17(4)6-5-13(8-15(10)17)11(2)16(19)20/h11,13-15H,1,5-9H2,2-4H3,(H,19,20) 1044.0;1244.0 2 135.1174:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];149.0598:C1(=[C])[C][C]([C][C]([C])[C]1)O[C]=O 294.183109312 CNP0164373 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA OJOSCHZULYOWHY 16.267507978424884 135.1174_66.2;149.0598_73.7 2 15 1093 1093_CNP0164373 0.47919899685239525
0.1175514554185371 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 1244.0;1244.0 2 121.0307:[C]1=[C]C2([C])[C]([C][C]O2)O1;149.0598:[C]1=[C]C2([C])C([C])([C]([C])[C]O2)O1 294.183109312 CNP0413017 C17H26O4 121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA YARAJYKHRCCDLG 15.41495220236034 121.0307_87.4;149.0598_73.7 2 15 1093 1093_CNP0413017 0.3780203894819627
0.1143834703255852 InChI=1S/C17H26O4/c1-11-5-7-13-16(2,12(11)6-8-14(18)19)9-4-10-17(13,3)15(20)21/h12-13H,1,4-10H2,2-3H3,(H,18,19)(H,20,21) 1156.0;1044.0 2 107.0492:[C]([C][C]C(=[C])[C])[C]=O;135.1174:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1 294.183109312 CNP0175059 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+ UHFFFAOYSA UPYAPTSOOPEIMX 14.999522732671767 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0175059 0.49487624621364434
0.1140779853960117 InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3 1156.0;1056.0 2 107.0492:[C]1[C]=C([C])[C]([C][C]1)[O];135.1174:C(=[C])([C])[C]1[C][C][C]([C])[C]1[C] 294.183109312 CNP0108561 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+ UHFFFAOYSA BRGWKDBQHPDPAZ 14.959463376782464 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0108561 0.5195108910131436
0.1129368122614368 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,19-20H,1,7-8H2,2-5H3 1656.0;1244.0 2 135.1174:C(=[C])([C])[C][C][C][C]([C])[C][C];149.0598:[C](=[C])[C][C]([C]=[C][C])OC([C])=O 294.183109312 CNP0289502 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA DECLBQVQEFHNRC 14.809817170689504 135.1174_66.2;149.0598_73.7 2 15 1093 1093_CNP0289502 0.44794225702627377
0.1123453378049234 InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 808.0;1772.0 2 107.0492:[c]1[c][c][c]c([C])c1[O];135.1174:[C]([C][C][C][C][c][c])[C][C][C] 294.183109312 CNP0198169 C17H26O4 107.0492:[C7H5O+H]+H+;135.1174:[C10H17-2H]+ UHFFFAOYSA HFWXFODSEPKDFR 14.73225496234756 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0198169 0.35114272752214953
0.1100397024085031 InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21) 1244.0;1144.0 2 107.0492:[C]1[C]C([C][C]([C])[C]1)=O;135.1174:[C]([C])[C]1[C]([C])[C][C][C][C]1[C] 294.183109312 CNP0156990 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+ UHFFFAOYSA FNOAGICHBKKJLR 14.429908561740731 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0156990 0.4278358485050255
0.1098741881673516 InChI=1S/C17H26O4/c1-10-5-6-13(11(2)16(19)20)9-17(4)14(10)7-8-15(17)21-12(3)18/h10,13-15H,2,5-9H2,1,3-4H3,(H,19,20) 1156.0;1244.0 2 107.0492:[C]([C])[C]([C])C(=[C])[C]=O;135.1174:[C]1[C][C]([C])[C]([C])[C]([C])[C][C]1 294.183109312 CNP0155504 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H17-2H]+ UHFFFAOYSA JSANAILUYYDJOG 14.408204074058494 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0155504 0.4709882339760385
0.0720426191029267 InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3 1492.0;1256.0 2 91.0546:[C]1[C]=[C][C][C]([C])[C]1;135.1174:[C]1[C][C][C]([C])[C]([C])C1([C])[C] 294.183109312 CNP0111076 C17H26O4 91.0546:[C7H8-H]+;135.1174:[C10H17-2H]+ UHFFFAOYSA UCGWXCHOMWPIBD 9.447212083001936 91.0546_50.0;135.1174_66.2 2 15 1093 1093_CNP0111076 0.4268169599751769
0.0670284269804769 InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 1244.0 2 149.0598:[C]12[C]3[C]([C]([C](C31[C])[O])[C]2[C])[O] 294.183109312 CNP0248887 C17H26O4 149.0598:[C9H11O2-2H]+ UHFFFAOYSA KIBPNLSEEZDEIL 8.78968273446419 149.0598_73.7 1 15 1093 1093_CNP0248887 0.4267136536573654
0.0567189695905293 InChI=1S/C17H26O4/c1-12(11-20-14(3)18)15-7-9-16(4)8-5-6-13(2)17(16,10-15)21-19/h15,19H,1-2,5-11H2,3-4H3 1056.0 2 135.1174:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 294.183109312 CNP0327528 C17H26O4 135.1174:[C10H15]+ UHFFFAOYSA LNEUWEJACIMQJG 7.437765888071389 135.1174_66.2 1 15 1093 1093_CNP0327528 0.3664904406387914
0.0546248355482969 InChI=1S/C17H26O4/c1-15-8-4-9-16(2,14(19)20)11(15)7-10-17(3)12(15)5-6-13(18)21-17/h11-12H,4-10H2,1-3H3,(H,19,20) 1144.0 2 135.1174:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 294.183109312 CNP0189549 C17H26O4 135.1174:[C10H16-H]+ UHFFFAOYSA WKIXMBFROJCSJA 7.163154433441473 135.1174_66.2 1 15 1093 1093_CNP0189549 0.4152034903475175
1.0 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(20)17(21)15(13)19/h12,20-21H,2-11H2,1H3 1044.0;1244.0;1244.0;808.0;708.0;1244.0;708.0;348.0;1044.0 2 107.0492:[C]([C])[C][C]C(=[C])[C]=O;121.0284:[C]([C])[C]C(=[C][C]=O)[C]=O;123.0118:[C]1=[C]C([C]=C(C1=O)[O])=O;149.0227:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;149.0573:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;150.0272:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;167.0312:[C]([C])C1=[C]C(C(=C(C1=O)[O])[O])=O;167.0711:[C]([C])[C][C]C(=[C])C(C(=[C][O])[O])=O;179.1396:[C]([C])[C][C][C][C][C][C][C]C(=[C])[C]=O 294.183109312 CNP0210932 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA JPFXYNDBKFIYLX 141.87738828541535 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0210932 0.9900026261083467
0.9834753761226064 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-14(18)13-11-15(19)12(2)16(20)17(13)21/h11,19-21H,3-10H2,1-2H3 1324.0;1772.0;708.0;796.0;708.0;1772.0;708.0;348.0;1191.0 2 107.0492:[C]([C])[C][C]C([c][c])=O;121.0284:c1([C])[c][c][c]c(c1[O])[O];123.0118:[c]1[c]c([c]c(c1[O])[O])[O];149.0227:c1([C])[c][c]c([C]=O)c(c1[O])[O];149.0573:[C]([C])[C]C([c][c]c([c][C])[O])=O;150.0272:c1([C])[c][c]c([C]=O)c(c1[O])[O];167.0312:c1([C])c([c]c([C]=O)c(c1[O])[O])[O];167.0711:c1([C])c([c]c([C][C])c(c1[O])[O])[O];179.1396:[C]([C])[C][C][C][C][C][C][C]C([c][c])=O 294.183109312 CNP0169160 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H5O2]+;123.0118:[C6H4O3-H]+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA ZUQRFZNWYAMFAC 139.53291780729194 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0169160 0.9010612669582189
0.9692211809694184 InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3 2067.0;708.0;720.0;820.0;1772.0;708.0;1772.0;708.0;708.0;1191.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c]c([c][c]c1[O])[C];121.0284:[c]1[c]c([c]c(c1[O])[O])[C];123.0118:[c]([c][c][C]O[C]=O)[c][O];149.0227:[c]1[c]c([c][c]c1[O])[C]O[C]=O;149.0573:[C]([C])[C]C(=O)O[C]c([c][c])[c];150.0272:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0312:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;167.0711:[c]1[c]c([c]c(c1[O])O[C])[C]O[C];179.1396:[C]([C][C][C][C]O[C][c][c])[C][C]([C])[C] 294.183109312 CNP0165801 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H6O]+H+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H6O4]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA BXBVPYSHEOQGHP 137.510569826847 105.0333_47.6;107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 10 22 1119 1119_CNP0165801 0.9001830152250283
0.9466280167370515 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3 1408.0;1256.0;808.0;708.0;1256.0;708.0;348.0;1056.0 2 121.0284:[C]([C])C([C]=C([C]=[C])[O])=O;123.0118:C1(=[C])[C]=C([C]=O)C(=O)O1;149.0227:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;149.0573:[C]([C])[C][C]C([C]=C([C]=[C])[O])=O;150.0272:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;167.0312:[C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;167.0711:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O;179.1396:[C]([C])[C][C][C][C][C][C][C][C]C([C])=O 294.183109312 CNP0159378 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA GEDHKRLYHDTFLB 134.30511069245534 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0159378 1.0
0.9365812743396386 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,20H,2-11H2,1H3 1244.0;1772.0;808.0;708.0;1772.0;708.0;348.0;1044.0 2 121.0284:[C]([C])[C][C]C(C([C])=O)=O;123.0118:[C]1=[C]C(C([C]=C1[O])=O)=O;149.0227:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];149.0573:[C]([C])[C][C][C][C]C(C([C])=O)=O;150.0272:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];167.0312:[C]([C])C1=C(C(=[C]C(C1=O)=O)[O])[O];167.0711:[C]([C])[C][C][C]C(=[C][O])C([C]=O)=O;179.1396:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][O] 294.183109312 CNP0136542 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H21O-2H]+ UHFFFAOYSA WDMBNULACUMKOX 132.87970512033402 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0136542 0.9007609590350422
0.913793115079632 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)8-9-15(19)11-13-7-10-16(20)17(12-13)21-2/h7,10,12,14,18,20H,3-6,8-9,11H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;808.0;708.0;448.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0227:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];149.0573:[c]1[c]c([C]C([C])=O)[c][c]c1[O];150.0272:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];167.0711:[c]1[c]c([C][C]=O)[c]c(c1[O])O[C];179.1396:[C]([C])[C][C][C][C][C][C]C([C][c][c])=O 294.183109312 CNP0279141 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0227:[C8H6O3-H]+;149.0573:[C9H7O2+H]+H+;150.0272:[C8H6O3]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA IOLNKFAEUQKZTJ 129.6465806006922 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0279141 0.8978084439418365
0.9125149258482708 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3 1572.0;796.0;1784.0;708.0;796.0;708.0;708.0;1191.0 2 121.0284:[c]1[c]c([c]c(c1[C])[O])[O];123.0118:[c]([c]c([c])[O])[C]C(=O)[O];149.0227:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;149.0573:[C]([C])[C]c1[c][c]c([c]c1[O])[O];150.0272:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0312:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];167.0711:c1([c]c([c]c([c]1)[O])[O])[C][C]O[C];179.1396:[C]([C])[C][C][C][C][C][C]c([c][c])[c][O] 294.183109312 CNP0264849 C17H26O4 121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H5O3]+;149.0573:[C9H10O2-H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H6O4]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H19O]+ UHFFFAOYSA ZSWGQEWSHJUFSP 129.46523445081212 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0264849 0.8507613352346899
0.8793594191599992 InChI=1S/C17H26O4/c1-3-5-6-7-8-12-15(19)17(21)16(20)13-10-9-11-14(18)4-2/h4,14-21H,2-3,5-8,12H2,1H3 348.0;448.0;960.0;1160.0;908.0;896.0;796.0;448.0 2 105.0333:[C](=[C])[C](C#CC#[C])[O];107.0492:[C](=[C])[C](C#CC#[C])[O];121.0284:C(C#C[C]([C])[O])#C[C][O];149.0227:C(C#C[C]([C])[O])#C[C]([C][O])[O];149.0573:[C](=[C])[C]C#CC#C[C]([C][O])[O];150.0272:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];167.0312:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];167.0711:[C](=[C])[C](C#CC#C[C]([C][O])[O])[O] 294.183109312 CNP0409254 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H5O2]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H6O2+2H]+H+;150.0272:[C8H8O3-2H]+;167.0312:[C8H8O4-H]+;167.0711:[C9H9O3+H]+H+ UHFFFAOYSA MMVNLSXYHISWMN 124.76121775460052 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 8 22 1119 1119_CNP0409254 0.8187948276239212
0.873313711226409 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)15(18)9-8-13(3)16(19)10-17(20)21-14(11)4/h7-11,13-15,18-19H,5-6H2,1-4H3 796.0;1156.0;1168.0;1056.0;1056.0;1168.0;1256.0;1268.0;1156.0;1168.0;796.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C]=[C][C]([C])[C]=[C][C]=O;107.0492:[C](=[C][C]([C])C(=[C])[O])[C];119.0858:[C]([C])=C([C])[C][C]=[C][C][C];121.0284:[C]=[C][C]([C])[C]=[C]C(=O)[O];123.0118:[C]=[C][C]C(=[C]C(=O)[O])[O];149.0227:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];149.0573:[C]=[C][C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];167.0711:[C]=[C][C]([C])C(=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C]=C([C])[C]([C]=[C][C][C])[O])[C][C] 294.183109312 CNP0342569 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H7O]+;119.0858:[C9H11]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA BIEVIJPSLZXYRE 123.90346850264632 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0342569 0.9435992688143706
0.8732756718214847 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20) 808.0;796.0;908.0;696.0;808.0;960.0;708.0 2 121.0284:[C](=[C])[C]=[C][C]=[C]C([O])=O;149.0227:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;149.0573:[C](=[C])C(=[C][C]=[C])[C]OC([C])=O;150.0272:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;167.0312:[C]([C]=[C]C([O])=O)=C([C])[C]O[C]=O;167.0711:[C]([C])=[C]C(=[C][C]=[C]C([O])=O)[C][O];179.1396:[C]([C])[C][C][C][C][C][C]=[C]C(=[C])[C][O] 294.183109312 CNP0268068 C17H26O4 121.0284:[C7H6O2-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H9O2]+;150.0272:[C8H7O3-H]+;167.0312:[C8H7O4]+;167.0711:[C9H10O3]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA JTDBVAYGXJVBEC 123.89807157122372 121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0268068 0.8957494587409459
0.8667669294101756 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3 808.0;1156.0;1168.0;1056.0;1520.0;1168.0;1256.0;1268.0;1156.0;1168.0;796.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C](=[C])[C]([C])[C]=[C][C]=O;107.0492:[C](=[C][C])C([C])([C]=[C])[O];119.0858:[C]([C][C]=C([C])[C][C])[C][C];121.0284:[C](=[C])[C]([C])[C]=[C]C(=O)[O];123.0118:[C](=[C])[C]([C]=[C]C(=O)[O])[O];149.0227:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];149.0573:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0711:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C]=C([C])[C]([C]=[C])[O])[C]([C])[C][C] 294.183109312 CNP0122200 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H7O]+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA RLNOIXQIRICASI 122.97462819688468 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0122200 0.953068796642664
0.7752750916600987 InChI=1S/C17H26O4/c1-11(18)6-4-3-5-7-13-8-14-12(2)16(19)9-17(20)15(14)10-21-13/h9,11,13,18-20H,3-8,10H2,1-2H3 1572.0;1056.0;1256.0;796.0;1256.0;808.0;1156.0;708.0 2 105.0333:c1([C])[c][c]c([c][c]1)[O];107.0492:c1([C])[c][c]c([c][c]1)[O];121.0284:c1([C])[c][c]c([c]c1[O])[O];149.0227:c1([C])[c]c([c]c(c1[C][O])[O])[O];149.0573:c1([C])c([C])c([C])c([c]c1[O])[O];150.0272:c1([C])[c]c([c]c(c1[C][O])[O])[O];167.0711:c1([C])c([C])c([C][O])c([c]c1[O])[O];179.1396:[C]([C][C][C][C]1[C]c([c][C])[c][C]O1)[C] 294.183109312 CNP0411670 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H6O2-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA URBQCZQRCQGGOV 109.9940052074708 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0411670 0.7708033526662323
0.7713291870282178 InChI=1S/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21) 958.0;1101.0;970.0;710.0;1423.0;1070.0;1323.0;915.0 2 107.0492:[c]1[c]n([C])c(=N[C])n1;121.0284:c1([c][c]nc(n1[C])=O)[n];123.0118:[c]1[c]c(nc(n1[C])=O)[O];149.0227:c1([c]c(nc(n1[C])=O)[O])n[c];149.0573:c1(c([c]nc(n1[C])=O)n[C])[n];150.0272:c1([c]c(nc(n1[C])=O)[O])n[c];167.0711:c1(c(c([n])[O])n([C])c(=[N])n1)n[C];179.1396:[C]([C][C][C][N])[C][C]N=c1n[c][c]n1 294.180423944 CNP0227862 C13H22N6O2 107.0492:[C5H6N3-H]+;121.0284:[C5H3N3O]+;123.0118:[C5H4N2O2-H]+;149.0227:[C6H5N3O2-2H]+;149.0573:[C6H6N4O-H]+;150.0272:[C6H5N3O2-H]+;167.0711:[C6H8N5O]+H+;179.1396:[C9H15N4]+ UHFFFAOYSA RZUSWLDYYSOKAA 109.43417056387622 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0227862 0.736079089866574
0.7601543119449343 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)16(18)21-15(14)17(19)20-13/h13-15H,2-11H2,1H3 1256.0;808.0;1268.0;1256.0;1168.0;348.0;1056.0 2 121.0284:[C](=[C])[C]1[C]([C])OC([C]1)=O;123.0118:C1(=[C])[C][C]([C]=O)OC1=O;149.0227:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;149.0573:[C]([C])[C][C]1[C]([C]=[C])[C]C(=O)O1;150.0272:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;167.0312:C1(=[C])[C]2[C]([C])OC([C]2OC1=O)=O;167.0711:[C]([C])[C][C]1[C]([C]=[C])[C](C(=O)O1)[O] 294.183109312 CNP0205704 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6H4O3-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H7O3-H]+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+ UHFFFAOYSA CKRYWVQIHADFLK 107.8487084726442 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 7 22 1119 1119_CNP0205704 0.8591352835149347
0.7138938992556588 InChI=1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3 1056.0;1156.0;1672.0;1056.0;1256.0;1056.0;1156.0;896.0 2 105.0333:[c]1[c][c]c([C][O])[c][c]1;107.0492:[c]1[c][c]c([C][O])[c][c]1;119.0858:[C]([C])[C][C][C]c([c][c])[c];121.0284:[c]1[c][c]c([C][O])c([c]1)[O];149.0227:[c]1[c][c]c([C][O])c(c1[C][O])[O];149.0573:[C]([C])c1[c][c][c]c(c1[C][O])[O];150.0272:[c]1[c][c]c([C][O])c(c1[C][O])[O];167.0711:[c]1[c][c]c([C][O])c2c1[C]([C]O2)[O] 294.183109312 CNP0400501 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H12-H]+;121.0284:[C7H5O2]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H9O2]+;150.0272:[C8H7O3-H]+;167.0711:[C9H8O3+2H]+H+ UHFFFAOYSA AYQCGQPGDCMRHR 101.2854019392843 105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8 8 22 1119 1119_CNP0400501 0.7160327334007962
0.7115147801256149 InChI=1S/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21) 958.0;1463.0;970.0;710.0;1423.0;1158.0;915.0 2 107.0492:[C]([C][N])N=cn[c][c];121.0284:c1([c][c]nc(n1[C])=O)[n];123.0118:[c]1[c]c(nc(n1[C])=O)[O];149.0227:c1([c]c(nc(n1[C])=O)[O])n[c];150.0272:[c]1c(c(nc(n1[C])=O)[O])n[C];167.0711:[C]([C][N])N=c1n[c]c(c([n])[O])n1;179.1396:[C]([C][C]([C])[C])n1[c]c(nc1=[N])n[C] 294.180423944 CNP0232583 C13H22N6O2 107.0492:[C5H7N3-2H]+;121.0284:[C5H3N3O]+;123.0118:[C5H4N2O2-H]+;149.0227:[C6H5N3O2-2H]+;150.0272:[C6H6N3O2-2H]+;167.0711:[C6H8N5O]+H+;179.1396:[C9H15N4]+ UHFFFAOYSA MFACYTMLVQAOPE 100.94785873069378 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0232583 0.7000193550120667
0.6683043311506415 InChI=1S/C17H26O4/c1-5-20-17-9-12-8-6-7-10(2)16(12,4)14(18)13(17)11(3)15(19)21-17/h10,12,14,18H,5-9H2,1-4H3 1332.0;1244.0;1256.0;1156.0;1244.0;1156.0 2 123.0118:C1([C])=[C][C](O[C])OC1=O;149.0227:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];150.0272:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];167.0312:C1([C])=C([C][O])C([C])(O[C])OC1=O;167.0711:[C]([C])OC1([C])C(=C([C])C(=O)O1)[C];179.1396:[C]1[C][C][C]2[C][C][C][C](C2([C])[C]1[C])[O] 294.183109312 CNP0151149 C17H26O4 123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;150.0272:[C8H7O3-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA YVOOVMQQAQCZEN 94.81727308348437 123.0118_67.8;149.0227_999.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0151149 0.8587154231461771
0.6441783202089694 InChI=1S/C17H26O4/c1-13-7-5-6-8-15(20-4)9-11-17(3,19)12-10-16(18)21-14(13)2/h6,8-15,19H,5,7H2,1-4H3 808.0;1156.0;1168.0;1068.0;1156.0;1168.0;1256.0;1156.0;1268.0;1256.0;796.0 2 91.0538:[C]([C][C])=[C][C][C]=[C];105.0333:[C](=[C])[C]([C])[C]=[C][C]=O;107.0492:[C](=[C])[C]([C])[C]=[C][C]=O;119.0858:[C]([C][C][C][C])=[C][C][C]=[C];121.0284:[C](=[C])[C]([C])[C]=[C]C(=O)[O];123.0118:[C](=[C])[C]([C]=[C]C(=O)[O])[O];149.0573:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0312:[C](=[C][C]O[C])[C]([C]=[C]C(=O)[O])[O];167.0711:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C][C]([C])[C][C])=[C][C]([C]=[C])O[C] 294.183109312 CNP0087104 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;119.0858:[C9H12-H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA HWOMAICGYASCHO 91.39433766133456 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0087104 0.8274499259067138
0.6339899514518396 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-15(18)12-13-21-17(20)14-8-10-16(19)11-9-14/h8-11,15,18-19H,2-7,12-13H2,1H3 720.0;920.0;360.0;1684.0;908.0;448.0;1772.0;448.0 2 105.0333:[c]1[c]c([c][c][c]1)[C]=O;107.0492:[c]1[c]c([c][c][c]1)[C]=O;121.0284:[c]1[c]c([c][c]c1[O])[C]=O;123.0118:[c]([c][c]C(=O)[O])c([c])[O];149.0573:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0272:[c]1[c]c([c][c]c1[O])C(=O)O[C];167.0312:[c]([c][c]C(=O)O[C][C][C][O])[c][O];167.0711:[c]1[c]c([c][c]c1[O])C(=O)O[C][C] 294.183109312 CNP0395308 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H5O2]+;123.0118:[C6H4O3-H]+;149.0573:[C9H6O2+2H]+H+;150.0272:[C8H7O3-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+ UHFFFAOYSA VDQIIJHFXZETRA 89.94883851118426 105.0333_47.6;107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 8 22 1119 1119_CNP0395308 0.7131163038059811
0.6246078575065493 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-14(18)12-16(20)13-9-10-15(19)17(11-13)21-2/h9-11,16,19-20H,3-8,12H2,1-2H3 1584.0;708.0;908.0;708.0;708.0;908.0;1772.0;348.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0284:[c]1[c]c([c][c]c1[O])[C][O];149.0573:[c]1[c]c([c]c([c]1)O[C])[C]([C])[O];150.0272:[c]1[c]c([c]c(c1[O])[O])[C]([C])[O];167.0312:[c]([c]c([c][O])O[C])[C]([C][C]=O)[O];167.0711:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[O];179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0394643 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H5O2]+;149.0573:[C9H9O2]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA CWRUTYMHYRFORU 88.61773152557808 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0394643 0.7281623937731763
0.5993936068522319 InChI=1S/C17H26O4/c1-12-6-5-7-14(16(19)20)10-15(21-13(2)18)11-17(3,4)9-8-12/h7-8,15H,5-6,9-11H2,1-4H3,(H,19,20) 1256.0;1144.0;1520.0;1320.0;1144.0;1244.0;1520.0;1244.0;1256.0;1244.0;1056.0 2 91.0538:[C]([C][C]=[C])C([C])=[C];105.0333:[C]([C][C]=[C][C]=O)[C][C];107.0492:[C]([C][C]=[C][C]=O)[C][C];119.0858:[C]([C][C]=[C][C])C([C])=[C][C];121.0284:[C]([C][C]=[C]C(=O)[O])[C]=[C];123.0118:C([C])(=O)O[C][C][C][C]=O;149.0573:[C]([C][C]=C([C])C(=O)[O])[C]=[C][C];150.0272:[C]([C])=C([C][C]OC([C])=O)[C]=O;167.0312:[C]([C])=C([C][C]([C])O[C]=O)C(=O)[O];167.0711:[C]([C])=C([C][C]([C])OC([C])=O)[C]=O;179.1396:[C]([C])C([C])=[C][C]C([C])([C])[C][C]([C])[O] 294.183109312 CNP0312081 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H21O-2H]+ UHFFFAOYSA UYCJIXGNTXTNIS 85.0403994951697 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0312081 0.8995232993952443
0.512962018596566 InChI=1S/C17H26O4/c1-11(2)7-6-8-17(5,20)14-10-15(19)12(3)9-16(14)21-13(4)18/h7,9,14,16,20H,6,8,10H2,1-5H3 1420.0;808.0;1244.0;1291.0;896.0;348.0 2 107.0492:C1([C])=[C][C][C][C]C1=O;123.0118:[C](=[C][C]OC([C])=O)[C]=O;149.0573:C1([C])=[C][C]([C][C]C1=O)O[C][C];150.0272:[C]1=[C][C]([C][C]C1=O)OC([C])=O;167.0711:C1([C])=[C][C]([C][C]C1=O)OC([C])=O;179.1396:[C]([C][C]C([C])([C]([C])[C][C])[O])=C([C])[C] 294.183109312 CNP0250646 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA WPXVJNDSPCWXDS 72.77771148809543 107.0492_107.0;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0250646 0.8464926622043727
0.5127919878543296 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3 708.0;1539.0;1244.0;796.0;1903.0;1244.0;1244.0;1268.0;1320.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C][C][C]=[C]C([C]=[C])=O;107.0492:[C]([C])=C([C])C([C]=[C])=O;119.0858:[C]([C][C]=C([C])[C][C])[C][C];121.0284:[C](=[C]C([C]=[C])=O)[C]([C])[O];149.0573:[C]([C])=[C]C([C]=[C]C([C])([C])[O])=O;150.0272:[C](=[C][C]=O)[C]([C])[C][C]C(=O)[O];167.0711:[C](=[C]C([C])=O)C([C])([C][C][C]=O)[O];179.1396:[C]([C][C]=C([C])C([C]=[C])=O)[C]([C])[C][C] 294.183109312 CNP0343736 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA SHWLGAPFGGHMLB 72.75358797045871 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0343736 0.7642833337009757
0.4936318922395374 InChI=1S/C17H26O4/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-21-15-17(20)14-18/h10,13,16-20H,2-5,8,11,14-15H2,1H3 448.0;696.0;696.0;708.0;696.0;448.0 2 105.0333:C(#CC#[C])[C]=[C]O[C];107.0492:[C]#CC#C[C]([C][C])[O];121.0284:C(#CC#C[C][O])[C]=[C][O];149.0573:C(#CC#C[C]([C])[O])[C]=[C]O[C];167.0711:C(#CC#[C])[C]=[C]O[C][C]([C][O])[O];179.1396:[C]([C])[C][C][C][C][C][C](C#CC#[C])[O] 294.183109312 CNP0192888 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H6O]+H+;121.0284:[C7H4O2]+H+;149.0573:[C9H8O2]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UQBZQMCQRZYTLU 70.03520364533316 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0192888 0.5903666988375776
0.4815687509129785 InChI=1S/C17H26O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-15,20H,2,6-7,9-10H2,1,3-5H3 908.0;1256.0;1244.0;1256.0;1244.0;1244.0;1508.0;960.0 2 91.0538:[C]([C])=[C][C][C][C]=[C];107.0492:C(=[C])([C])C([C][C][C])=O;119.0858:[C][C]C([C])=[C][C][C][C]=[C];123.0118:C(=[C])([C][C]O[C]=O)[C]=O;149.0573:[C]([C])=[C][C]([C][C]=[C])OC([C])=O;150.0272:C(=[C])([C][C]([C])O[C]=O)C([C])=O;167.0711:C(=[C])([C][C]([C])OC([C])=O)C([C])=O;179.1396:[C]1[C]C([C])=[C][C][C]C(=[C])C([C][C]1)=O 294.183109312 CNP0332140 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA ZPZUGHMDLKWJOU 68.32371665940313 91.0538_48.8;107.0492_107.0;119.0858_55.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0332140 0.8451832685515864
0.4614949664601264 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-17(21-13(2)18)11-14-9-15(19)12-16(20)10-14/h9-10,12,17,19-20H,3-8,11H2,1-2H3 1684.0;708.0;808.0;808.0;908.0;708.0 2 105.0333:c1([c][c][c]c([c]1)[O])[C];107.0492:c1([c][c][c]c([c]1)[O])[C];149.0573:c1([c]c([c]c([c]1)[O])[O])[C][C][C];150.0272:c1([c]c([c]c([c]1)[O])[O])[C][C][O];167.0711:c1([c]c([c]c([c]1)[O])[O])[C][C]([C])[O];179.1396:[C]([C])[C][C][C][C][C][C][C][c][c][c][O] 294.183109312 CNP0120364 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA VIEIIIVKLCURFZ 65.47570054822809 105.0333_47.6;107.0492_107.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0120364 0.6197390129616734
0.4454988560874651 InChI=1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3 696.0;1244.0;1044.0;1244.0;1044.0;1160.0;972.0 2 105.0333:[C](=[C]C([C])=[C])C([C])=O;107.0492:[C](=[C]C([C])=[C])C([C])=O;121.0284:[C](=[C])C([C]([C][C])[C]=O)=O;149.0573:[C](=[C]C([C])=[C])C([C]([C])[C]=O)=O;167.0312:[C]1[C][C](C([C])=O)C([C]([C]1[O])[O])=O;167.0711:[C]1[C][C](C([C])=O)C(C([C])([C]1)[O])=O;179.1396:[C]([C])[C]([C])[C]=C([C])[C]=[C]C([C][C])=O 294.183109312 CNP0347881 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H9O2]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA WENIPMPCVBSESB 63.20621418582967 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0347881 0.6568960357789793
0.4401498407237354 InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3 908.0;1256.0;1244.0;1256.0;1244.0;1508.0;960.0 2 91.0538:[C]([C][C]=[C])[C]=[C][C];107.0492:C(=[C])([C])C([C][C][C])=O;119.0858:[C][C]C([C])=[C][C][C][C]=[C];149.0573:[C]([C][C]=[C])C(=[C][C])OC([C])=O;150.0272:[C]([C]C(=[C])C([C])=O)[C]O[C]=O;167.0711:[C]([C]C(=[C])C([C])=O)[C]OC([C])=O;179.1396:[C]1[C]C([C])=[C][C][C]C(=[C])C([C][C]1)=O 294.183109312 CNP0120218 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA IULUGGNZUILXOI 62.44730985612513 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0120218 0.7607145459141058
0.4351423168552896 InChI=1S/C15H23N3O3/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21/h4-9H2,1-3H3,(H2-,16,17,19,20,21)/p+1 1585.0;1509.0;1144.0;1409.0 2 91.0538:[C]1[C][C]c([c][C]1)[c];149.0227:c1([C])[c]nc(c(c1[O])[C][O])[O];149.0573:[C]([C])c1c([C])c([c]c(n1)[O])[O];150.0272:c1([C])[c]nc(c(c1[O])[C][O])[O] 294.18121804809 CNP0120200 C15H24N3O3+ 91.0538:[C7H7]+;149.0227:[C7H5NO3-2H]+;149.0573:[C8H8NO2-H]+;150.0272:[C7H5NO3-H]+ UHFFFAOYSA BBRXWDUTOHHOFI 61.73685544789316 91.0538_48.8;149.0227_999.0;149.0573_63.0;150.0272_166.5 4 22 1119 1119_CNP0120200 0.5378995917022328
0.4222292930038647 InChI=1S/C17H26O4/c1-16(2)8-12(18)14-13(21-16)6-9-5-10(17(3,4)20)7-11(9)15(14)19/h9-11,15,19-20H,5-8H2,1-4H3 1268.0;1504.0;1244.0;1156.0;1604.0;796.0 2 107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];121.0284:C1([C][C]([C])OC([C])=[C]1)=O;149.0573:C1([C]C([C])([C])OC([C])=C1[C])=O;150.0272:[C]1[C]C(=C([C]=O)[C]([C]1[C])[O])[O];167.0711:C1([C]C([C])([C])OC([C])=C1[C][O])=O;179.1396:[C]12[C][C]([C][C]1[C][C]=[C][C]2)C([C])([C])[O] 294.183109312 CNP0130060 C17H26O4 107.0492:[C7H8O-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KPAAKVUQSIYCFB 59.90478934898572 107.0492_107.0;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0130060 0.699451850391773
0.4156232851216436 InChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3 960.0;1244.0;1256.0;1056.0;1156.0;1256.0;1144.0;1044.0 2 91.0538:[C]([C][C][C]=[C][C])=[C];105.0333:[C]([C]=[C])C([C])=[C][C]=O;107.0492:[C]([C]=[C])C([C])=[C][C]=O;119.0858:[C]([C][C]C([C])=[C])=[C][C][C];121.0284:[C]([C]=[C])C([C])=[C]C(=O)[O];149.0573:[C]([C]=[C][C])C([C])=[C]C(=O)O[C];167.0711:[C]([C]=[C])C([C])=[C]C(=O)O[C][C][O];179.1396:[C]([C][C]C([C])=[C][C][C][C])=[C][C]O[C] 294.183109312 CNP0228836 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA QFQKOFIKPPGGPV 58.967546203663325 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0228836 0.6499752503667577
0.4140555340273875 InChI=1S/C17H26O4/c1-11(2)6-5-7-12(3)15-9-8-14(17(19)20)10-16(15)21-13(4)18/h6,10,12,15-16H,5,7-9H2,1-4H3,(H,19,20) 1256.0;1156.0;1256.0;796.0;808.0 2 123.0118:C([C])(=O)O[C][C]=[C][C]=O;150.0272:[C][C]C(=[C][C]OC([C])=O)[C]=O;167.0312:[C]1[C]C(=[C][C]([C]1)O[C]=O)C(=O)[O];167.0711:[C]1[C]C(=[C][C]([C]1[C][C])[O])C(=O)[O];179.1396:[C]([C][C][C]([C])[C]([C][C])[C][O])=C([C])[C] 294.183109312 CNP0302796 C17H26O4 123.0118:[C6H4O3-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H8O4-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H21O-2H]+ UHFFFAOYSA ODOMZDLREGFENP 58.74511777292867 123.0118_67.8;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0302796 0.7935452891321368
0.4104127524687311 InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3 1539.0;1268.0;1268.0;808.0;1172.0;696.0;1056.0 2 91.0538:[C]([C])=[C][C][C][C]=[C];107.0492:[C]([C])=[C][C][C]([C]=[C])[O];121.0284:[C](=[C])[C]1[C][C]=[C]C(=O)O1;123.0118:[C]1=[C][C]([C]([C])OC1=O)[O];167.0312:[C](=[C])[C]1[C]([C]=[C]C(=O)O1)O[C]=O;167.0711:[C]([C])[C]([C])C(=O)O[C][C]=[C][C]=O;179.1396:[C]([C])[C][C][C][C][C]([C])[C]O[C][C]=[C] 294.183109312 CNP0327908 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;167.0312:[C8H6O4]+H+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA FRQOREGPSMRWBY 58.22828943929223 91.0538_48.8;107.0492_107.0;121.0284_74.9;123.0118_67.8;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0327908 0.656080032081625
0.4084568968814824 InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3 960.0;1156.0;1056.0;1508.0;696.0 2 121.0284:[C]([C]=C1[C][C]OC1=O)[C];149.0573:[C]([C]=C1[C][C]OC1=O)[C][C]=[C];150.0272:[C]([C]=C1[C]([C]OC1=O)[O])[C][C];167.0711:[C]([C]=C1[C]([C]OC1=O)[O])[C][C]=[C];179.1396:[C]1[C]C(=[C])[C]([C][C])[C]([C])[C]1[C][C][O] 294.183109312 CNP0071639 C17H26O4 121.0284:[C7H6O2-H]+;149.0573:[C9H8O2]+H+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H19O]+ UHFFFAOYSA ZURNGSSIRKXLHY 57.950797756709946 121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0071639 0.7010748902133698
0.4022524521728273 InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3 1044.0;1492.0;1520.0;1244.0;1592.0;1044.0 2 107.0492:[C]([C]=O)=[C][C][C]([C])[C];119.0858:[C]1[C]C([C])([C]C1([C])[C])[C];149.0573:[C]1([C])[C][C]([C][C]=[C]1)OC([C])=O;150.0272:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;167.0711:[C]([C])([C][C]OC([C])=O)C([C]=O)=[C];179.1396:[C]([C])[C]=C1[C]C([C])([C])[C]C1([C])[C][O] 294.183109312 CNP0176556 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA DSVSTMJOGQEZJX 57.07052734568468 107.0492_107.0;119.0858_55.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0176556 0.7783873452592017
0.3973741614452152 InChI=1S/C17H26O4/c1-9(18)21-13-12-11(17(5,20)14(13)19)8-15(2,3)6-10-7-16(10,12)4/h10,13-14,19-20H,6-8H2,1-5H3 1144.0;1492.0;1256.0;1244.0;1056.0 2 149.0573:C([C])(=O)O[C]C(=[C])C1([C])[C][C]1;150.0272:C([C])(=O)O[C]1[C]=[C]C([C])([C]1)[O];167.0312:C1([C])=[C][C]([C](C1([C])[O])[O])O[C]=O;167.0711:C([C])(=O)O[C]1[C]=C([C])C([C])([C]1)[O];179.1396:[C]12[C][C]([C])[C]C(=[C]C2([C])[C]1)[C]([C])[O] 294.183109312 CNP0110971 C17H26O4 149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA KPVVUSNUSZMDQB 56.37840819795413 149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0110971 0.7190700083013699
0.3949361953288164 InChI=1S/C17H26O4/c1-5-21-17(4)7-10-12(9-20-15(10)19)14(18)11-6-16(2,3)8-13(11)17/h11,13-14,18H,5-9H2,1-4H3 1056.0;1256.0;1592.0;1256.0;796.0 2 121.0284:C1([C][C][C])=[C][C]OC1=O;150.0272:C1([C])=C([C]OC1=O)[C]([C][C])[O];167.0312:C1([C][C]([C])[O])=C([C]OC1=O)[C][O];167.0711:[C]([C])O[C]([C])[C]C1=[C][C]OC1=O;179.1396:[C]([C])O[C]([C])[C]1[C]C([C])([C])[C][C]1[C] 294.183109312 CNP0190811 C17H26O4 121.0284:[C7H7O2-2H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA CPIWQHDTPYKJDN 56.03251593263113 121.0284_74.9;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0190811 0.7584238174570292
0.3839239803942147 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;908.0 2 105.0333:[c]1[c]c([C])[c]c([c]1)[O];107.0492:[c]1[c]c([C])[c]c([c]1)[O];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0573:[C]([C]c1[c][c][c]c([c]1)[O])[C]=O;167.0711:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0294782 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0573:[C9H7O2+H]+H+;167.0711:[C9H8O3+2H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA LPRPIMHDDACJHT 54.47013163847219 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0294782 0.590327162641934
0.3839239803942147 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;908.0 2 105.0333:[c]1[c]c([C])[c][c]c1[O];107.0492:[c]1[c]c([C])[c][c]c1[O];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0573:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;167.0711:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0314204 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0573:[C9H7O2+H]+H+;167.0711:[C9H8O3+2H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA NLDDIKRKFXEWBK 54.47013163847219 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0314204 0.5954739973765198
0.3832942662380285 InChI=1S/C17H26O4/c1-10-4-5-13-14(8-10)16(20)9-11(2)17(13)15(19)6-7-21-12(3)18/h9-10,13-14,16-17,20H,4-8H2,1-3H3 348.0;1244.0;1520.0;1244.0;796.0 2 107.0492:C1([C])=[C][C]([C][C][C]1)[O];119.0858:[C]1[C][C]([C])[C][C]([C]1)[C][C];149.0573:C1([C])=[C][C]([C][C][C]1C([C])=O)[O];167.0711:[C]([C]C([C]C([C])=[C])=O)OC([C])=O;179.1396:[C]1[C][C]([C])[C][C]2[C]1[C]C([C])=[C][C]2[O] 294.183109312 CNP0433074 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA QFIGERUCAGJGAS 54.38078943862614 107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0433074 0.7763289719150123
0.3719132436787216 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,13,15,20H,1-2,8-10H2,3-6H3 796.0;1244.0;1156.0;1244.0;1244.0;1044.0 2 107.0492:C(=[C])([C][C]([C])[C])[C]=O;119.0858:[C](=[C])[C]([C])[C][C][C][C]=[C];123.0118:[C](=[C])C([C][C]O[C]=O)=O;149.0573:[C](=[C])[C]([C][C][C]C(=[C])[C]=O)[O];167.0711:C(=[C])([C][C])C([C][C]OC([C])=O)=O;179.1396:[C](=[C])C([C])([C][C][C]([C]=[C])[C]([C])[C])[O] 294.183109312 CNP0399974 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA FRZLPCRBQQALBI 52.76607968189428 107.0492_107.0;119.0858_55.9;123.0118_67.8;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0399974 0.7086304435143732
0.3588635130996938 InChI=1S/C17H26O4/c1-12(2)15-7-9-17(4,20)8-5-6-14(11-18)10-16(15)21-13(3)19/h6-7,9,11-12,15-16,20H,5,8,10H2,1-4H3 1044.0;1520.0;1156.0;1244.0;1244.0;796.0 2 91.0538:[C][C][C][C]([C])[C]=[C];107.0492:[C]([C][C][C][C])=[C][C]=O;123.0118:C(=[C])([C][C]O[C]=O)[C]=O;149.0573:[C]([C][C][C]([C]=[C])[O])=C([C])[C]=O;167.0711:[C]([C][C])=C([C][C]OC([C])=O)[C]=O;179.1396:[C]([C][C]C([C])([C]=[C][C][C]([C])[C])[O])=[C] 294.183109312 CNP0250923 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA LJPDGWZMSFNUPH 50.9146179895135 91.0538_48.8;107.0492_107.0;123.0118_67.8;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0250923 0.673104417675564
0.3576713614551572 InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3 1144.0;1492.0;1256.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];123.0118:[C]([C])(C1=[C]C(=O)O[C]1)[O];150.0272:[C]([C])O[C]1C([C][C])=[C]C(=O)O1;167.0711:[C]1([C][C][C]([C])C2=C1[C]OC2=O)[O];179.1396:[C]1[C][C]C2([C])[C]([C][C]([C]=[C]2)[O])[C]1[C] 294.18310931199994 CNP0237037 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA WWHZNPIYQAOPQX 50.74547862774648 107.0492_107.0;123.0118_67.8;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0237037 0.6851469386611212
0.3576713614551572 InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3 1144.0;1492.0;1256.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];123.0118:[C]([C])(C1=[C][C]OC1=O)[O];150.0272:[C]([C])O[C]1[C]=C([C][C])C(=O)O1;167.0711:[C]1([C][C][C]([C])C2=C1C(=O)O[C]2)[O];179.1396:[C]1[C][C]C2([C])[C]([C][C]([C]=[C]2)[O])[C]1[C] 294.183109312 CNP0399928 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA XUUGSOPITUNJLM 50.74547862774648 107.0492_107.0;123.0118_67.8;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0399928 0.6750679033651574
0.3483446668355105 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,15,20H,1,8-10H2,2-6H3 796.0;1520.0;1244.0;1156.0;1244.0;1044.0 2 91.0538:[C](=[C])[C]([C])[C][C][C];107.0492:C([C])(=[C][C]([C])[C])[C]=O;119.0858:[C](=[C])[C]([C])[C][C][C]=[C][C];149.0573:[C](=[C])C([C])([C][C][C]=[C][C]=O)[O];167.0711:C([C])(=[C][C])C([C][C]OC([C])=O)=O;179.1396:[C](=[C])C([C])([C][C]C(=[C][C])[C]([C])[C])[O] 294.183109312 CNP0231594 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA HHZNVUJWWSMQHR 49.422231553775376 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0231594 0.7449852426763829
0.3448575441297072 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3 1420.0;1144.0;1044.0;1244.0;1244.0;1056.0 2 105.0333:C1([C])=[C]C([C][C][C]1)=O;107.0492:C1([C])=[C]C([C][C][C]1)=O;121.0284:[C]1=[C]C([C][C]([C][O])[C]1)=O;149.0573:[C]([C])C1([C]C([C]=[C][C]1)=O)[C][O];167.0711:C1([C])=[C]C([C][C]([C][O])[C]1[C][O])=O;179.1396:[C]1[C][C]([C]([C])[C])[C][C]([C][C])[C]1[C][O] 294.183109312 CNP0293067 C17H26O4 105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA OAASJLOTHOKQQN 48.927487691645226 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0293067 0.7617703733049646
0.3439623375829477 InChI=1S/C17H26O4/c1-10(12(3)20)17-11(2)14-5-4-13(9-19)8-15(14)16(21-17)6-7-18/h4-5,8,10-12,16-20H,6-7,9H2,1-3H3 2032.0;1256.0;796.0;696.0;1256.0;1056.0;1684.0 2 91.0538:[c]1[c]c([c][c][c]1)[C];105.0333:[c]1[c]c([c][c][c]1)[C][O];107.0492:[c]1[c]c([c][c][c]1)[C][O];119.0858:[c]1[c]c([c][c]c1[C][C])[C];149.0573:[c]1[c]c([c]c([c]1)[C]([C])[O])[C][O];167.0711:[c][c]c([c][c][C]([C][C][O])[O])[C][O];179.1396:[c]([c])c([C]([C])[C][C]([C])[C]([C])[O])[c][c] 294.183109312 CNP0086506 C17H26O4 91.0538:[C7H4+2H]+H+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;119.0858:[C9H8+2H]+H+;149.0573:[C9H9O2]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA OCSKCIHWVRRVNE 48.800478124814994 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0086506 0.5024066389588198
0.3404959069245308 InChI=1S/C17H26O4/c1-10(2)14-8-16(20)11(3)6-7-15(19)12(4)17(9-14)21-13(5)18/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1056.0;1244.0;1156.0;1244.0;1044.0 2 91.0538:[C]([C][C]=[C])[C][C]=[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];149.0573:[C](=[C])[C][C][C]([C]=[C])OC([C])=O;167.0711:[C]([C][C]=[C])[C](C(=[C])[C]O[C]=O)[O];179.1396:[C]([C])[C](C(=[C])[C][C][C]([C])C(=[C])[C])[O] 294.183109312 CNP0144655 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA HWDAANHXRQWFPQ 48.3086699963263 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0144655 0.7144155861994711
0.3385377742691955 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3 1044.0;1244.0;1244.0;1244.0;1244.0 2 107.0492:[C]([C][C][C]([C])[C]=O)=[C];149.0573:[C]([C][C][C]([C])[C]=O)=[C][C][C]=O;167.0312:[C]([C]OC([C])=O)[C]([C][C]=O)[C]=O;167.0711:[C]([C])([C]OC([C])=O)[C][C]C([C])=O;179.1396:[C]([C][C][C][C])=C([C])[C]C([C][C][C])=O 294.183109312 CNP0234168 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA NROLLRKCRCVSPY 48.03085524927096 107.0492_107.0;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0234168 0.708689699603154
0.3356325337743273 InChI=1S/C17H26O4/c1-10-8-12(19)9-17(5)7-6-13(16(3,4)20)15(14(10)17)21-11(2)18/h8,13-15,20H,6-7,9H2,1-5H3 908.0;1244.0;1044.0;1539.0;1256.0;1392.0 2 105.0333:[C]1=[C]C([C][C]([C])[C]1)=O;107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;119.0858:C1([C])=[C][C][C]C([C])([C])[C]1;149.0573:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0711:C([C])(=[C]C([C])=O)[C][C]OC([C])=O;179.1396:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O 294.183109312 CNP0257980 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA CZJSYUCQNFGHTH 47.61866731551802 105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0257980 0.7627067766515938
0.3312457351335799 InChI=1S/C17H26O4/c1-11-5-6-12-14(2,9-11)7-8-17(20)10-21-16(4,19)13(18)15(12,17)3/h7-8,11-12,19-20H,5-6,9-10H2,1-4H3 1144.0;1244.0;1492.0;1244.0;1056.0 2 119.0858:[C]1[C][C][C]C([C])([C]=[C])[C]1;149.0573:[C]1=[C][C]([C])[C]C([C])([C]=O)[C]1[O];167.0312:[C](=[C])C1([C]OC([C])(C([C]1)=O)[O])[O];167.0711:[C](=[C])C1([C]O[C]([C])C([C]1[C])=O)[O];179.1396:[C]1[C][C][C]C2([C])[C]=[C][C]([C]([C])[C]12)[O] 294.183109312 CNP0133635 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H10O2-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA POOMIGIYINVQEN 46.996279781434765 119.0858_55.9;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0133635 0.6647174241835064
0.3308833226455651 InChI=1S/C17H26O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-16,18,20H,1,4-5,7-10H2,2-3H3 1056.0;1056.0;1244.0;1244.0;1244.0;1244.0 2 91.0538:[C]([C][C]=[C][C])[C]=[C];107.0492:[C]([C][C]=[C][C][O])[C]=[C];119.0858:C(=[C])([C])[C]1[C][C]([C])[C]1[C];149.0573:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1;167.0711:[C]1[C]C([C])([C]O[C]=O)[C]1[C][C][O];179.1396:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1[C][C][O] 294.183109312 CNP0323972 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA PKCXBKBMBZLMJG 46.94486164415321 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0323972 0.7323825750951787
0.3243159796057503 InChI=1S/C17H26O4/c1-11-9-12-5-7-16(2,20)17(3,14(19)6-8-21-4)15(12)13(18)10-11/h5,7,9,11,13,15,18,20H,6,8,10H2,1-4H3 1144.0;1156.0;1408.0;1056.0;1408.0;1244.0 2 91.0538:[C]1([C])[C]=[C][C][C][C]1;107.0492:[C]1[C]=C([C])[C][C]([C]1)[O];119.0858:[C]=[C]C1=[C][C]([C])[C][C][C]1;149.0573:[C]1=[C][C][C]C([C])([C]=O)C1([C])[O];167.0711:[C](=[C])[C]([C]([C])C([C][C]O[C])=O)[O];179.1396:[C]1=[C]C(=[C][C]([C])[C])[C][C]([C])C1([C])[O] 294.183109312 CNP0331512 C17H26O4 91.0538:[C7H8-H]+;107.0492:[C7H8O-H]+;119.0858:[C9H10]+H+;149.0573:[C9H10O2-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA GOIFPEJPOWNBLP 46.01310416568988 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0331512 0.6279320798403618
0.3206275971799737 InChI=1S/C17H26O4/c1-6-11-13(21-10(5)18)7-12-9(4)16(19)17(20)14(8(2)3)15(11)12/h6,8,12-17,19-20H,4,7H2,1-3,5H3 1056.0;1256.0;1256.0;1056.0;1408.0;1492.0 2 91.0538:[C]([C])=C1[C][C][C][C]1;107.0492:[C]([C])=C1[C]([C][C][C]1)[O];119.0858:[C]([C])=C1[C][C][C]([C]=[C])[C]1;149.0573:[C](=[C])[C]1[C][C]([C][C]1)OC([C])=O;167.0711:C(=[C])([C]([C][C]OC([C])=O)[C])[C][O];179.1396:[C]([C])=C1[C][C][C][C]1[C]([C]([C])[C])[C][O] 294.183109312 CNP0259804 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H11]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA UJMAANFBOJAGJE 45.48980610012287 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0259804 0.7157143946888024
0.3180239043723127 InChI=1S/C17H26O4/c1-9(2)13-7-6-11(4)17(20)14(13)8-10(3)15(16(17)19)21-12(5)18/h8,11,13-16,19-20H,1,6-7H2,2-5H3 1144.0;1592.0;1256.0;1244.0;1056.0 2 119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];121.0284:C([C])(=[C])[C]([C])OC([C])=O;167.0312:[C]1=[C][C][C]([C]([C]1OC([C])=O)[O])[O];167.0711:C1([C])=[C][C][C]([C][C]1OC([C])=O)[O];179.1396:[C]1[C][C]([C])[C]([C]([C]=[C][C])[C]1[C]=[C])[O] 294.183109312 CNP0254534 C17H26O4 119.0858:[C9H13-2H]+;121.0284:[C7H7O2-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA RXHIKAIVEMAPRU 45.12040096467442 119.0858_55.9;121.0284_74.9;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0254534 0.7386963262536037
0.3169447791323836 InChI=1S/C17H26O4/c1-19-15-12-11-14(13-16(15)20-2)9-7-5-4-6-8-10-17(18)21-3/h11-13H,4-10H2,1-3H3 1572.0;1772.0;708.0;808.0;1772.0;808.0;808.0 2 91.0538:[C]([C])[C]c([c][c])[c];105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];119.0858:[C]([C][C])[C][C]c([c][c])[c];121.0284:[c]1[c][c][c]c(c1[O])O[C];149.0573:[C]([C])c1[c][c]c(c([c]1)O[C])[O];179.1396:[C]([C][C][C])[C][C]c([c][c])[c][c]O[C] 294.183109312 CNP0120347 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA CUIKGUWVUPNWNR 44.9672974940004 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 7 22 1119 1119_CNP0120347 0.5715768212308905
0.3169447791323836 InChI=1S/C17H26O4/c1-19-15-12-9-11-14(17(15)21-3)10-7-5-4-6-8-13-16(18)20-2/h9,11-12H,4-8,10,13H2,1-3H3 1572.0;1772.0;708.0;808.0;1772.0;808.0;808.0 2 91.0538:[C]([C])[C][c][c][c][c];105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];119.0858:[C]([C][C])[C][C][c][c][c][c];121.0284:[c]1[c][c]c(c([c]1)O[C])[O];149.0573:[C]([C])c1[c][c][c]c(c1O[C])[O];179.1396:[C]([C][C][C])[C][C]c([c][c][c])[c]O[C] 294.183109312 CNP0384840 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA HLCFCLZBEBGAEC 44.9672974940004 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 7 22 1119 1119_CNP0384840 0.560014310664431
0.3124361578449032 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0;1244.0;1044.0 2 105.0333:C1([C])=[C]C([C][C][C]1)=O;107.0492:C1([C])=[C]C([C][C][C]1)=O;149.0573:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0711:[C]([C])=[C]C([C][C][C]OC([C])=O)=O;179.1396:[C]1[C][C]([C]([C])[C])[C]([C](C([C])=[C])[C]1)[O] 294.183109312 CNP0265066 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA PWOKMCFWNPPAQN 44.327626080964656 105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0265066 0.737311143383316
0.3056351062122625 InChI=1S/C17H26O4/c1-9(18)21-8-11-12-5-14(19)17(12,4)13-7-16(2,3)6-10(13)15(11)20/h10,13-15,19-20H,5-8H2,1-4H3 960.0;1256.0;1056.0;796.0 2 107.0492:[C]([C])=C1[C][C]([C]1[C])[O];149.0573:C([C])(=O)O[C][C]=C1[C][C][C]1[C];167.0711:C([C])(=O)O[C][C]=C1[C][C]([C]1[C])[O];179.1396:[C]1[C]C([C])([C])[C][C]1C2([C])[C][C][C]2[O] 294.183109312 CNP0351070 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H9O2]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA CFQNRKSNUXDZAT 43.36271063773133 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0351070 0.7198534227458437
0.301809826475085 InChI=1S/C17H26O4/c1-5-17(11-19)7-6-15(12(2)9-18)8-16(17)13(3)10-21-14(4)20/h5,15-16,18-19H,1-3,6-11H2,4H3 708.0;1244.0;1144.0;1044.0 2 107.0492:[C](=[C])[C]([C][O])[C][C]=[C];149.0573:[C](=[C])[C][C]C(=[C])[C]OC([C])=O;167.0711:[C](=[C])[C]([C][O])[C]C(=[C])[C]O[C]=O;179.1396:[C](=[C])C1([C][C][C][C][C]1C(=[C])[C])[C][O] 294.183109312 CNP0266031 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA MUIQRKVTAUZTQR 42.81998993915947 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0266031 0.6823088208873593
0.2994899049932151 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)6-11-7-16(5)13(19)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1256.0;1156.0;796.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]([C])[C]1)OC([C])=O;167.0711:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O;179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0246932 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA ZLTHPPQICFRHNH 42.49084553828453 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0246932 0.6941086844994655
0.2976980639279 InChI=1S/C17H26O4/c1-11-5-6-15(3)14(7-11)20-10-17(21-12(2)18)9-13(19)8-16(15,17)4/h7,13-14,19H,5-6,8-10H2,1-4H3 1156.0;1256.0;1256.0;1268.0;1068.0 2 91.0538:[C]1[C][C]=[C][C][C]1[C];107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];149.0573:C([C])(=O)OC1([C][C][C][C]1[C])[C];167.0711:C([C])(=O)OC1([C][C][C][C]1[C])[C][O];179.1396:[C]1[C]C([C])=[C][C]2C1([C])[C]([C])[C][C]O2 294.183109312 CNP0310683 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA JOSWSHMILLNSHR 42.23662380771508 91.0538_48.8;107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0310683 0.6694753153846521
0.2971934116265946 InChI=1S/C17H26O4/c1-13-14(10-12-16(13)19)9-11-15(18)7-5-3-4-6-8-17(20)21-2/h9-15,18H,3-8H2,1-2H3 1044.0;1244.0;796.0;696.0;1244.0;796.0 2 91.0538:[C]=[C][C]([C]=[C])[C][C];105.0333:[C]=[C][C]1[C]=[C]C([C]1)=O;107.0492:[C]=[C][C]1[C]=[C]C([C]1)=O;121.0284:[C](=[C][C][C]=[C][C]=O)[C][O];149.0573:[C](=[C][C]1[C]=[C]C([C]1)=O)[C]([C])[O];179.1396:[C][C][C][C][C]([C]=[C][C]([C]=[C])[C][C])[O] 294.183109312 CNP0282970 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H19O]+ UHFFFAOYSA PYSYKQGONWWFCR 42.16502505721363 91.0538_48.8;105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;179.1396_54.7 6 22 1119 1119_CNP0282970 0.6308541532180494
0.2823631472888518 InChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1256.0;1244.0;1156.0;1044.0 2 91.0538:C(=[C])([C])[C]([C])[C][C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];167.0711:[C]([C]C(=[C])[C][O])[C]([C]=[C])O[C]=O;179.1396:[C]([C])[C]C(=[C])[C]([C][C]([C])C(=[C])[C])[O] 294.183109312 CNP0225552 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA ANADBJSRPFTQQE 40.06094588539237 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0225552 0.6800751192193959
0.2823631472888518 InChI=1S/C17H26O4/c1-10(2)13-8-14(19)11(3)6-7-15-17(5,21-15)16(9-13)20-12(4)18/h13-16,19H,1,3,6-9H2,2,4-5H3 1056.0;1256.0;1244.0;1156.0;1044.0 2 91.0538:C(=[C])([C])[C]([C][C])[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];167.0711:[C]([C][C]=[C])[C]1C([C])([C]O[C]=O)O1;179.1396:[C]([C])[C]1C([C])([C][C][C]([C])C(=[C])[C])O1 294.183109312 CNP0314980 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA MRQOXTXISWYVBH 40.06094588539237 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0314980 0.6286116010091929
0.2822386104308806 InChI=1S/C17H26O4/c1-10(2)12-6-7-16(4)13(8-12)17(5,20)15(9-14(16)19)21-11(3)18/h6,10,13,15,20H,7-9H2,1-5H3 696.0;1244.0;1856.0;1244.0;1256.0 2 91.0538:[C]1[C]=[C][C][C][C]1[C];107.0492:[C]([C])C([C])([C][C])[C]=O;119.0858:[C]1[C]=C([C][C][C]1[C])[C][C];167.0711:C1([C][C](C([C])([C]C1([C])[C])[O])[O])=O;179.1396:[C]1[C]=C([C][C]C1([C])C([C])=O)[C]([C])[C] 294.183109312 CNP0075234 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA VFNVULFGDFVUDV 40.043276921238125 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0075234 0.7077619312380964
0.2751503681331982 InChI=1S/C17H26O4/c1-6-15-14(8-20-11(5)18)16-13(10(4)21-15)7-12(9(2)3)17(16)19/h6,9-10,12-13,15,17,19H,1,7-8H2,2-5H3 1068.0;1915.0;1244.0;1044.0 2 107.0492:[C](=[C])[C][C][C]O[C][C];149.0573:[C](=[C])[C]1[C]=C([C][C]([C])O1)[C][O];167.0711:C([C])(=O)O[C][C]=C1[C][C][C][C]1[O];179.1396:[C]([C])([C])[C]1[C][C]([C][C])C(=[C][C])[C]1[O] 294.183109312 CNP0197689 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA LGRRZBIIUKBQSK 39.03761561650874 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0197689 0.6335257375169391
0.2703488471048118 InChI=1S/C17H26O4/c1-4-12-9-14-16(2,15(18)19)13-8-6-5-7-11(13)10-20-17(14,3)21-12/h10,12-14H,4-9H2,1-3H3,(H,18,19) 1256.0;1156.0;1256.0;1056.0 2 119.0858:[C]1[C][C]C(=[C])[C]([C]1)[C][C];149.0573:[C]1[C][C]C(=[C])[C]([C]1)[C]C(=O)[O];167.0711:[C]1[C][C]C(=[C][O])[C]([C]1)[C]C(=O)[O];179.1396:[C]1[C][C]C2=[C]O[C]([C])[C][C]([C])[C]2[C]1 294.183109312 CNP0086528 C17H26O4 119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA CBIDMVNWAPNTBS 38.35638835320377 119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0086528 0.5555116566146023
0.26982507131397 InChI=1S/C17H26O4/c1-10-6-12(19)8-17(5)9-15(21-11(2)18)14(7-13(10)17)16(3,4)20/h6,13-15,20H,7-9H2,1-5H3 908.0;1244.0;1044.0;1539.0;1756.0 2 105.0333:[C]1=[C]C([C][C]([C])[C]1)=O;107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;119.0858:C1([C])=[C][C][C]C([C])([C])[C]1;167.0711:C([C])(=O)O[C][C][C]([C])[C]C([C])=O;179.1396:C1([C])=[C]C([C]C2([C])[C][C][C][C][C]12)=O 294.183109312 CNP0196762 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KGOSORCULHNMRS 38.282076411952005 105.0333_47.6;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0196762 0.7226101827197023
0.268194856813817 InChI=1S/C17H26O4/c1-13(2)6-5-7-14(3)8-9-17(20)16(10-11-18)12-21-15(4)19/h6,8,10-12,17-18,20H,5,7,9H2,1-4H3 960.0;1160.0;796.0 2 167.0312:[C]([C])[C](C([C]=[C][O])=[C]O[C]=O)[O];167.0711:[C]([C]=[C][C])[C]([C]=[C]OC([C])=O)[O];179.1396:[C]([C][C]C([C])=[C][C][C]([C])[O])=C([C])[C] 294.183109312 CNP0371724 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA BFSSVMGCHJYNLB 38.05078583632529 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0371724 0.4838249820588198
0.2675026989809649 InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3 808.0;1244.0;1056.0;1256.0;1256.0 2 107.0492:[C]1[C]C(=[C])[C][C][C]1[O];119.0858:[C]1[C]C(=[C])[C]C([C])([C])[C]1;121.0284:[C]([C])OC(C(=[C])[C][C])=O;149.0573:[C]([C])OC(C(=[C])[C]([C][C])[C])=O;179.1396:[C]1[C]C(=[C])[C]2[C]([C][C][C]C2([C])[C]1)[O] 294.183109312 CNP0128713 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H11]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA FIFQGYSWRXETDB 37.95258429071895 107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0128713 0.6560440602339467
0.2645556246940335 InChI=1S/C17H26O4/c1-10-4-5-13-11(2)7-12(20-15(13)6-10)8-17(3)9-14(18)16(19)21-17/h6,11-15,18H,4-5,7-9H2,1-3H3 348.0;1256.0;1256.0 2 119.0858:[C]1[C][C]=[C][C][C]1[C]([C])[C];167.0711:[C][C][C][C]C1([C])[C][C](C(=O)O1)[O];179.1396:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]([C])O2 294.183109312 CNP0072307 C17H26O4 119.0858:[C9H13-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA BTUXDAQOACITBL 37.534461087806015 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0072307 0.6821872222333849
0.2607864100635356 InChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3 696.0;1244.0;1156.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];167.0711:C([C])(=[C][C][C])[C]([C][O])OC([C])=O;179.1396:[C]([C])=[C]C1([C])[C]([C])[C][C]([C]=C1[C])[O] 294.183109312 CNP0436383 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA YXIHIUFDGHGIME 36.99969476014379 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0436383 0.6730598588133843
0.2600202765167059 InChI=1S/C17H26O4/c1-10(9-18)16-15(21-12(3)19)6-5-13-8-14(20)7-11(2)17(13,16)4/h8-11,14-16,20H,5-7H2,1-4H3 708.0;1244.0;1156.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];167.0711:[C]([C])([C]=O)[C]([C]OC([C])=O)[C][C];179.1396:[C]1[C]C2=[C][C]([C][C]([C])C2([C])[C][C]1)[O] 294.183109312 CNP0169658 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA UVIZSEOMDKNCPM 36.89099773344175 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0169658 0.7212647487528737
0.2570225036977686 InChI=1S/C17H26O4/c1-9-6-16(20)14(17(4,5)21-11(3)18)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3 1191.0;1539.0;1244.0;796.0;1539.0;1244.0 2 91.0538:C1([C])=C([C])[C][C][C]1;105.0333:C1([C])=[C][C]([C]C1=O)[C];107.0492:C1([C])=C([C])[C][C]C1=O;119.0858:[C]([C])[C]1[C][C]C([C])=C1[C];149.0573:[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O;179.1396:[C]1([C])[C][C]([C][C]C2=C([C])[C][C][C]12)[O] 294.183109312 CNP0196414 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H8O-H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA PSVQRRSHJWNFPZ 36.46568155521791 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 6 22 1119 1119_CNP0196414 0.6865887943132629
0.2561009783939448 InChI=1S/C17H26O4/c1-10(9-18)15-8-17(4)11(2)5-14(20)6-13(17)7-16(15)21-12(3)19/h6,11,14-16,18,20H,1,5,7-9H2,2-4H3 708.0;1244.0;1156.0;1756.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=[C]C1([C])[C];167.0711:C(=[C])([C][O])[C][C]([C][C])OC([C])=O;179.1396:[C]1([C])[C][C]([C]=C2[C][C][C][C]C12[C])[O] 294.183109312 CNP0435994 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA XZLVCWFYSRUWKU 36.33493795187248 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0435994 0.6856186403328628
0.2555819437866341 InChI=1S/C17H26O4/c1-10-9-20-17(19)6-5-13-8-14(21-12(3)18)7-11(2)16(13,4)15(10)17/h8,10-11,14-15,19H,5-7,9H2,1-4H3 1168.0;1256.0;1244.0;1504.0 2 119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];149.0573:[C]1[C][C]([C]=[C][C]1[C])OC([C])=O;167.0711:[C]([C][C]=[C][C]([C])OC([C])=O)[C][O];179.1396:[C]1[C]C2=[C][C][C][C]([C])C2([C])[C][C]1[O] 294.183109312 CNP0429491 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA HIAJHMTXQCMYCI 36.26129867735749 119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0429491 0.6835925358729977
0.2505571881718096 InChI=1S/C17H26O4/c1-11-6-5-7-13-8-9-14(21-12(2)19)15(17(11,13)4)16(3,20)10-18/h7,10-11,14-15,20H,5-6,8-9H2,1-4H3 708.0;1244.0;1244.0;1156.0 2 91.0538:[C]1[C][C]=[C][C]([C])[C]1;119.0858:[C]1[C][C]=C([C][C])[C]([C])[C]1;167.0711:[C]([C])[C]([C][C]([C])[C]=O)OC([C])=O;179.1396:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[O] 294.183109312 CNP0333708 C17H26O4 91.0538:[C7H9-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA ZBNDWJVBOJZWDW 35.54839947395371 91.0538_48.8;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0333708 0.6970932931513796
0.247482094739246 InChI=1S/C17H26O4/c1-9-12(19)8-11-13(21-10(2)18)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1244.0;1056.0 2 167.0312:C1(=[C])[C]([C][C]([C]O[C]=O)[C]1[O])[O];167.0711:C1(=[C])[C][C][C]([C]OC([C])=O)[C]1[O];179.1396:[C]1[C]C([C])([C])[C]2C1([C])[C][C]([C])[C]2[O] 294.183109312 CNP0157601 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H19O]+ UHFFFAOYSA OKAWXMRAIZTXIT 35.11211324900796 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0157601 0.6616132259269133
0.2438327957121669 InChI=1S/C17H26O4/c1-10(11(2)18)13-5-6-14-12(4-7-16(20)21)15(19)8-9-17(13,14)3/h10,12-14H,4-9H2,1-3H3,(H,20,21) 696.0;1244.0;1044.0 2 107.0492:[C]1[C]C([C][C][C]1[C])=O;167.0711:[C]([C][C]1[C][C][C][C]C1=O)C(=O)[O];179.1396:[C]1[C][C]([C][C])C2([C])[C][C]C([C][C]12)=O 294.183109312 CNP0314460 C17H26O4 107.0492:[C7H9O-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA SYFBKTBFRBKIHC 34.59436023397347 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0314460 0.5011362054877789
0.2430879814760772 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)8-11-13(19)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1244.0;1156.0 2 167.0312:C1(=[C])[C]([C][C]([C][O])[C]1[O])O[C]=O;167.0711:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O;179.1396:[C]1[C]C([C])([C])[C]2C1([C])[C][C]([C])[C]2[O] 294.183109312 CNP0238116 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA JKUMOPTUUOCFNV 34.48868793539927 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0238116 0.6611882209252802
0.2412231228011077 InChI=1S/C17H26O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15H,6,9H2,1-5H3 1056.0;1244.0;796.0 2 107.0492:[C](=[C][C])C([C]([C])[C])=O;167.0711:[C]([C])[C]([C]([C])[C]=[C][C]=O)O[C]=O;179.1396:[C](=[C][C]([C])[C][C])C([C]([C])[C][C][C])=O 294.183109312 CNP0428493 C17H26O4 107.0492:[C7H9O-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA DTPNKMKKMMVAEN 34.22410665707319 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0428493 0.6756588417949627
0.2384792243582346 InChI=1S/C17H26O4/c1-13(2)11-17(19)20-10-9-14(3)7-6-8-15(4)12-21-16(5)18/h6-9,13H,10-12H2,1-5H3 1203.0;1160.0;1172.0;808.0;1160.0 2 91.0538:[C](=[C][C]=[C][C])[C][C];107.0492:[C](=[C][C])C([C])=[C][C][O];119.0858:[C](=[C][C]=C([C])[C])C([C])=[C];149.0573:[C](=[C][C])C([C])=[C][C]OC([C])=O;179.1396:[C](=[C][C]=C([C])[C]O[C][C])C([C])=[C][C] 294.183109312 CNP0292596 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA LIAIVEVJGWDXOQ 33.83480951227794 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0292596 0.4795871916842693
0.2336419642500813 InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1056.0;1244.0;1144.0;1244.0;1244.0 2 91.0538:[C]=1[C][C][C][C]([C])[C]1;119.0858:[C]=1[C][C][C]C([C])([C][C])[C]1;121.0284:[C]=1[C][C][C][C]C1C(=O)[O];149.0573:[C]=1[C][C][C][C]([C][C])C1C(=O)[O];179.1396:[C]1[C][C]([C])C([C])([C][C][C]=O)[C][C]1[C] 294.183109312 CNP0257040 C17H26O4 91.0538:[C7H9-2H]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA FCJKOBAGJCMBSO 33.14851168167592 91.0538_48.8;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0257040 0.5993809706870868
0.2335494958663734 InChI=1S/C17H26O4/c1-10-12-5-6-16(12,4)13-7-15(3,9-18)8-17(13,20)14(10)21-11(2)19/h13-14,18,20H,5-9H2,1-4H3 1156.0;1244.0;1144.0 2 149.0573:[C]1[C]C(=[C][C]OC([C])=O)[C]1[C];167.0711:C([C])(=O)O[C]C1([C][C]([C])[C][C]1)[O];179.1396:[C]1[C]C2=C([C])[C]C([C])([C]([C])C12[C])[O] 294.183109312 CNP0356636 C17H26O4 149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA XEXDYIBIIXCKRI 33.13539250889647 149.0573_63.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0356636 0.687780875648067
0.233068165857588 InChI=1S/C17H26O4/c1-10(2)12-8-14-16(4,9-13(12)19)7-6-15(17(14,5)20)21-11(3)18/h14-15,20H,6-9H2,1-5H3 696.0;1408.0;1244.0 2 107.0492:[C]1[C][C][C]([C])[C]C1=O;167.0711:[C]1[C][C](C([C])([C][C]1[C])[O])O[C]=O;179.1396:[C]([C])C1([C])[C]C(C([C][C]1)=C([C])[C])=O 294.183109312 CNP0202552 C17H26O4 107.0492:[C7H8O-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA GKCUTERFTPOUJM 33.067102664346606 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0202552 0.6935560039527536
0.232084928962928 InChI=1S/C17H26O4/c1-11-8-14(19-4)9-12(2)17(11,3)7-6-13-10-15(20-5)21-16(13)18/h8,10,12,14-15H,6-7,9H2,1-5H3 1308.0;908.0;796.0 2 119.0858:C1([C])=[C][C][C][C]([C])[C]1[C];167.0711:[C]([C]C1=[C][C](O[C])OC1=O)[C][C];179.1396:[C]([C][C])C1([C])[C]=[C][C]([C][C]1[C])O[C] 294.183109312 CNP0429926 C17H26O4 119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA IJXOWWJEAKZDNS 32.92760358166638 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0429926 0.6088354213195583
0.2306155812560383 InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3 1168.0;1244.0;1404.0 2 167.0312:C([C])(C1([C]O[C]=O)C([C])([C])O1)=O;167.0711:C([C])(=O)O[C]1[C]([C])[C][C]C([C]1)=O;179.1396:[C]1[C][C][C]2[C]C([C][C]C2([C])[C]1[C])=O 294.183109312 CNP0270914 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA DPWOQVYZNDXRAN 32.71913636652971 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0270914 0.5399320063600763
0.2304849204485679 InChI=1S/C17H26O4/c1-10-12-11(8-13(2,9-18)15(12,4)20)14(3,19)16(5,21)17(10)6-7-17/h8,18-21H,6-7,9H2,1-5H3 1520.0;1508.0;1308.0;1244.0;1408.0 2 91.0538:[C]1[C]C1([C][C])[C][C];105.0333:[C]1=[C][C]([C])C([C])([C]1)[O];107.0492:[C]1=[C][C]([C])C([C])([C]1)[O];149.0573:[C]1=[C]C([C])([C][O])C([C])(C1=[C])[O];167.0711:C1(=[C][C]([C][O])C([C])([C]1)[O])[C]([C])[O] 294.183109312 CNP0111302 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA YIYOYAZGAGODJR 32.70059855241453 91.0538_48.8;105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8 5 22 1119 1119_CNP0111302 0.5005112131924851
0.2282685315248931 InChI=1S/C17H26O4/c1-11-6-7-13-12(16(11,2)10-8-14(18)19)5-4-9-17(13,3)15(20)21/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1256.0;1144.0;1144.0;1244.0;1244.0 2 91.0538:[C]=1[C][C][C]([C])[C][C]1;119.0858:[C]=1[C][C][C]([C])[C]([C][C])[C]1;121.0284:[C]=1[C][C][C]([C][C]1)C(=O)[O];149.0573:[C]=1[C][C][C]([C]([C][C])[C]1)C(=O)[O];179.1396:[C]1[C][C]([C])C([C])([C][C][C]=O)C(=[C])[C]1 294.183109312 CNP0106303 C17H26O4 91.0538:[C7H8-H]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA GRZHBUGUDUJHNM 32.38614308049884 91.0538_48.8;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0106303 0.5804268972299396
0.2199798361924218 InChI=1S/C17H26O4/c1-4-21-9-15-12(5-6-18)11(2)16(20)14-8-17(3,10-19)7-13(14)15/h18-20H,4-10H2,1-3H3 1684.0;1772.0;1572.0;1044.0;1772.0 2 91.0538:[c]1[C]C([C])([C][c]1)[C];105.0333:[c]1[C][C]([C])[C]c1[c][O];107.0492:[c]1[C][C]([C])[C]c1[c][O];149.0573:[C]([C]c1c([C])c([c][c][c]1)[O])[O];167.0711:[C]([C]c(c([C])[c][O])[c][C]O[C])[O] 294.183109312 CNP0338342 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H9O2]+;167.0711:[C9H13O3-2H]+ UHFFFAOYSA FNLFOCHVNXNXED 31.210164634434296 91.0538_48.8;105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8 5 22 1119 1119_CNP0338342 0.4194831461011196
0.2125086048289209 InChI=1S/C17H26O4/c1-8(2)10-5-6-17(4)9(3)13-11(7-12(18)19)21-16(20)15(17)14(10)13/h8,10-11,13-16,20H,3,5-7H2,1-2,4H3,(H,18,19) 1504.0;1244.0;1504.0 2 149.0573:C1(=[C])[C]2[C]O[C]([C]([C]2)[C]1[C])[O];167.0711:C(=[C])([C][C]([C]C(=O)[O])[O])[C]([C])[C];179.1396:[C]([C][C][C]([C])[C])C([C])([C]=[C])[C][C][O] 294.183109312 CNP0087310 C17H26O4 149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA PBMBHKUNIJQHFJ 30.15016584130471 149.0573_63.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0087310 0.581099168624309
0.2114212261308947 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-16(5)17(10-13)15(4,11-20-16)8-9-19-17/h8-9,13H,6-7,10-11H2,1-5H3 1168.0;1604.0;1244.0;1244.0 2 107.0492:[C]1=[C]C([C])([C])[C]([C])O1;121.0284:[C]1=[C][C]2[C]O[C]([C])[C]2O1;149.0573:[C]1=[C][C]2[C]OC([C])([C])C2([C])O1;179.1396:[C]1[C][C][C][C]2C([C])([C]=[C])[C]OC12[C] 294.183109312 CNP0252938 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UYIUHPRTRWNSIK 29.995891391551563 107.0492_107.0;121.0284_74.9;149.0573_63.0;179.1396_54.7 4 22 1119 1119_CNP0252938 0.5352303528834489
0.2100179877072442 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,18-20H,1,4,7-8H2,2-3,5H3 1156.0;1156.0;1256.0;1244.0 2 107.0492:C(=[C])([C])[C][C]O[C]=[C];119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];149.0573:[C](=[C])[C][C]([C]=[C][C])OC(=[C])[O];179.1396:C(=[C])([C])[C]1[C][C][C]([C])C([C])=[C][C]1[O] 294.183109312 CNP0425778 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA QQYCGXDOCUXJKE 29.79680358886227 107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 4 22 1119 1119_CNP0425778 0.528999206980063
0.2050486233901901 InChI=1S/C17H26O4/c1-8-6-7-10-12(16(10,3)4)13-11(8)14(21-9(2)18)15(19)17(13,5)20/h10-15,19-20H,1,6-7H2,2-5H3 1144.0;1492.0;1256.0 2 119.0858:[C](=[C])[C][C][C]1[C]C1([C])[C];167.0711:C(=[C])([C])[C]1[C]C([C])([C]([C]1[O])[O])[O];179.1396:[C]1[C]C(=[C])[C][C]([C]2[C]1[C]2[C])[C]([C])[O] 294.183109312 CNP0183750 C17H26O4 119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UNEQMTVAPUJKHA 29.091763158119903 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0183750 0.6218494192162858
0.2008595197363717 InChI=1S/C18H22N4/c19-11-13-6-7-16-17(10-13)21-18(20-16)14-8-9-22(12-14)15-4-2-1-3-5-15/h6-7,10,14-15H,1-5,8-9,12H2,(H,20,21) 1922.0;1572.0;1772.0;1743.0 2 105.0333:[c]([c])c1c([c])n[c]n1;107.0492:[c]([c])c1c([c])n[c]n1;167.0711:[c]1[c]c([c]c2c1nc([C]([C])[C])n2)[C];179.1396:[C]([C])[C]([C][C])N1[C][C][C]([C]1)c([n])[n] 294.184446704 CNP0015970 C18H22N4 105.0333:[C6H4N2]+H+;107.0492:[C6H4N2+2H]+H+;167.0711:[C11H9N2-2H]+;179.1396:[C10H17N3]+ UHFFFAOYSA NHVJQBZVOKEAQE 28.497424072459268 105.0333_47.6;107.0492_107.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0015970 0.39613516290211404
0.2007620310348374 InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3 1604.0;1492.0;1492.0;1404.0;1868.0 2 91.0538:[C]=[C]C(=[C][C][C])[C];107.0492:[C](=[C]C(=[C])[C])[C]([C])[O];119.0858:[C]=[C]C(=[C])[C][C][C][C][C];149.0573:[C]1=[C][C][C]([C][O])[C]([C])C1([C])[O];179.1396:[C]1=[C]C(=[C][C][C])[C]([C])[C]([C])C1([C])[O] 294.183109312 CNP0284901 C17H26O4 91.0538:[C7H8-H]+;107.0492:[C7H8O-H]+;119.0858:[C9H11]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA BKKVQYQKBXOJNU 28.48359263009824 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0284901 0.5375660298657737
0.1992957504594783 InChI=1S/C17H26O4/c1-3-8-16(20)12(4-2)10-15(19)11-14(18)9-6-5-7-13(14)17(15,16)21/h4-5,7,12-13,18-21H,2-3,6,8-11H2,1H3 1156.0;1156.0;796.0 2 91.0538:[C]1[C]=[C][C][C]([C]1)[C];149.0573:[C]1[C]=[C][C]2[C]([C]1)[C][C]([C]2[O])[O];167.0711:[C]1[C]=[C][C]2C([C]1)([C][C]([C]2[O])[O])[O] 294.183109312 CNP0408810 C17H26O4 91.0538:[C7H8-H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA XLQFWTFMZMCGBS 28.275560571572647 91.0538_48.8;149.0573_63.0;167.0711_111.8 3 22 1119 1119_CNP0408810 0.5181410422854686
0.1981390744157436 InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3 1160.0;1291.0;796.0 2 107.0492:[C]([C])=[C]C([C][C][C])=O;119.0858:C([C])([C])=[C][C][C]C([C])=[C];167.0711:C([C])([C][C]=O)=[C][C]([C])OC([C])=O 294.183109312 CNP0110250 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA AXXJTACQKRRZET 28.11145439539527 107.0492_107.0;119.0858_55.9;167.0711_111.8 3 22 1119 1119_CNP0110250 0.5450795194967499
0.195145982541983 InChI=1S/C17H26O4/c1-12(11-18)6-5-9-17(4,21-14(3)19)15-8-7-13(2)16(20)10-15/h6-7,15,18H,5,8-11H2,1-4H3 1072.0;1291.0;1244.0 2 91.0538:[C]1[C]=C([C])[C][C][C]1;167.0711:[C]([C])C([C])([C][C][C]=O)OC([C])=O;179.1396:[C][C][C][C]([C])[C]1[C][C]=C([C])C([C]1)=O 294.183109312 CNP0291649 C17H26O4 91.0538:[C7H9-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA QOGFSVSGKSRSIN 27.68680233744781 91.0538_48.8;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0291649 0.6627623463895037
0.1930220204772091 InChI=1S/C17H26O4/c1-10(2)13-6-7-16(5)15(21-12(4)18)8-14(19)11(3)17(16,20)9-13/h13-15,19-20H,1,3,6-9H2,2,4-5H3 696.0;1256.0 2 167.0711:C1(=[C])[C]([C][C](C([C])([C])[C]1[O])[O])[O];179.1396:[C]1[C][C]([C]C([C]=[C])([C]1[C])[O])C(=[C])[C] 294.183109312 CNP0203365 C17H26O4 167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA STYMVDUFEOAVMQ 27.38546014688039 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0203365 0.6277888937072502
0.1879190713424866 InChI=1S/C17H26O4/c1-10(2)13-9-14(21-12(4)18)16(5)8-6-7-11(3)17(16,20)15(13)19/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1244.0;1256.0;1492.0 2 107.0492:[C]1[C][C][C][C](C1=[C])[O];149.0573:C(=[C])([C])[C]([C][C]OC([C])=O)[C];167.0711:[C](=[C])[C](C([C])([C])[C]OC([C])=O)[O] 294.183109312 CNP0112275 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA PYEBFIUFFYYLJH 26.661467051092643 107.0492_107.0;149.0573_63.0;167.0711_111.8 3 22 1119 1119_CNP0112275 0.6286960510635083
0.1862685581641657 InChI=1S/C17H26O4/c1-10-7-14(21-12(3)18)9-17(4)6-5-13(8-15(10)17)11(2)16(19)20/h11,13-15H,1,5-9H2,2-4H3,(H,19,20) 708.0;1244.0;1244.0 2 119.0858:[C]1[C][C][C][C]([C]=[C])[C]1[C];149.0573:C1(=[C])[C][C]([C][C]([C])[C]1)O[C]=O;179.1396:[C]1[C][C][C][C]2C(=[C])[C][C]([C]C12[C])[O] 294.183109312 CNP0164373 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA OJOSCHZULYOWHY 26.42729655202181 119.0858_55.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0164373 0.6369415292840254
0.1786316346839358 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)8-13(21-10(2)18)15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O];179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0233507 C17H26O4 107.0492:[C7H8O-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA KWODUGOITVWOAV 25.343789794111228 107.0492_107.0;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0233507 0.6240288849954966
0.1786316346839358 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)13(21-10(2)18)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O];179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0322700 C17H26O4 107.0492:[C7H8O-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA AJHZQYZRZADCGR 25.343789794111228 107.0492_107.0;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0322700 0.6240288849954966
0.1763064510694887 InChI=1S/C17H26O4/c1-3-12-5-7-16(20)14(4-2,9-12)11-15(19)10-13(18)6-8-17(15,16)21/h3-4,12-13,18-21H,1-2,5-11H2 1392.0;1592.0;1492.0 2 91.0538:[C](=[C])[C][C][C][C]=[C];167.0711:[C](=[C])C1([C])[C][C]([C](C1([C])[O])[O])[O];179.1396:[C](=[C])[C]([C][C])[C][C]([C]=[C])[C][C]([C])[O] 294.183109312 CNP0161618 C17H26O4 91.0538:[C7H9-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA YZVWXMHQIMVSCM 25.01389881560943 91.0538_48.8;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0161618 0.47564735269589165
0.1759861099461178 InChI=1S/C17H26O4/c1-5-20-16(4)8-7-12-11(3)15(18)21-14(12)13-10(2)6-9-17(13,16)19/h6,11-14,19H,5,7-9H2,1-4H3 1056.0;1256.0 2 167.0711:[C]([C][C]1[C]([C])C(=O)O[C]1)[C]([C])[O];179.1396:[C]([C])OC([C])([C][C])[C]1[C][C]=C([C])[C]1 294.183109312 CNP0250602 C17H26O4 167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA XQRDLQSREIYMDZ 24.96844965366516 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0250602 0.6272176622080914
0.1752337027839858 InChI=1S/C17H26O4/c1-11-14-12(9-18)8-16(10-19,17(14,20)21-3)15(11,2)13-6-4-5-7-13/h10,12-14,18,20H,1,4-9H2,2-3H3 1392.0;1044.0 2 167.0711:[C](=[C])[C]1[C][C][C]([C]=O)C1([O])O[C];179.1396:[C]([C])[C]([C][C])[C]([C])C(=[C])[C][C][C][O] 294.183109312 CNP0092470 C17H26O4 167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA APDVYWCYZJTSMI 24.861700090574622 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0092470 0.5079372536140064
0.1741682867639649 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 1168.0;1244.0;1244.0 2 121.0284:[C]1=[C]C2([C])[C]([C][C]O2)O1;149.0573:[C]1=[C]C2([C])C([C])([C]([C])[C]O2)O1;179.1396:[C]1[C][C][C][C]2C1([C])[C]OC2([C])[C]=[C] 294.183109312 CNP0413017 C17H26O4 121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA YARAJYKHRCCDLG 24.710541648216616 121.0284_74.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0413017 0.5257972395962307
0.1713102444843127 InChI=1S/C17H26O4/c1-13(10-18)15-17(4,12-20-16(2,3)21-15)19-11-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3 360.0;360.0;1056.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];149.0573:[c]1[c][c][c]c([c]1)[C]O[C][C][O] 294.183109312 CNP0302863 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H7O]+;149.0573:[C9H9O2]+ UHFFFAOYSA VPUMLCSEKGWYIX 24.30505007397027 91.0538_48.8;107.0492_107.0;149.0573_63.0 3 22 1119 1119_CNP0302863 0.4044790484727277
0.1665653229846975 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,19-20H,1,7-8H2,2-5H3 1156.0;1256.0;1244.0 2 119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];149.0573:[C](=[C])[C][C]([C]=[C][C])OC([C])=O;179.1396:C(=[C])([C])[C]1[C][C][C]([C])C([C])=[C][C]1[O] 294.183109312 CNP0289502 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA DECLBQVQEFHNRC 23.631853003985547 119.0858_55.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0289502 0.6384745183725539
0.165559727790302 InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3 1072.0;796.0 2 107.0492:[C](=[C])[C]([C])[C]C([C])=O;167.0711:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0164156 C17H26O4 107.0492:[C7H8O-H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA IPTYHUPNHDORPF 23.48918178413235 107.0492_107.0;167.0711_111.8 2 22 1119 1119_CNP0164156 0.5211828335783049
0.1568202442706777 InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3 1056.0;1156.0;1256.0 2 107.0492:[C]1[C]=C([C])[C]([C][C]1)[O];119.0858:C(=[C])([C])[C]1[C][C][C]([C])[C]1;179.1396:C(=[C])([C])[C]1[C][C][C]([C])C1([C])[C][C][O] 294.183109312 CNP0108561 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA BRGWKDBQHPDPAZ 22.249246687404632 107.0492_107.0;119.0858_55.9;179.1396_54.7 3 22 1119 1119_CNP0108561 0.6342215968342884
0.1508156577296498 InChI=1S/C17H26O4/c1-11-5-7-13-16(2,12(11)6-8-14(18)19)9-4-10-17(13,3)15(20)21/h12-13H,1,4-10H2,2-3H3,(H,18,19)(H,20,21) 1256.0;1156.0;1244.0 2 107.0492:[C]([C][C]C(=[C])[C])[C]=O;119.0858:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;179.1396:[C]1[C]C(=[C])[C]([C][C][C]=O)C([C])([C])[C]1 294.183109312 CNP0175059 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA UPYAPTSOOPEIMX 21.397331631229832 107.0492_107.0;119.0858_55.9;179.1396_54.7 3 22 1119 1119_CNP0175059 0.49270144519789166
0.1494608162275883 InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 1572.0;708.0;808.0 2 105.0333:[c]1[c][c][c]c([C])c1[O];107.0492:[c]1[c][c][c]c([C])c1[O];179.1396:[C]([C][C][C][C]c([c])c([c][c])[O])[C][C] 294.183109312 CNP0198169 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA HFWXFODSEPKDFR 21.20511025737666 105.0333_47.6;107.0492_107.0;179.1396_54.7 3 22 1119 1119_CNP0198169 0.4684635528787972
0.1378066132391405 InChI=1S/C17H26O4/c1-12(11-20-14(3)18)15-7-9-16(4)8-5-6-13(2)17(16,10-15)21-19/h15,19H,1-2,5-11H2,3-4H3 594.0;1256.0 2 119.0858:[C]1[C][C]C([C])([C])[C]C1=[C];179.1396:[C]1[C][C]C2([C])[C][C][C][C]C2(C1=[C])[O] 294.183109312 CNP0327528 C17H26O4 119.0858:[C9H13-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA LNEUWEJACIMQJG 19.5516423748276 119.0858_55.9;179.1396_54.7 2 22 1119 1119_CNP0327528 0.525385639721767
0.132708864275924 InChI=1S/C17H26O4/c1-10-5-6-13(11(2)16(19)20)9-17(4)14(10)7-8-15(17)21-12(3)18/h10,13-15H,2,5-9H2,1,3-4H3,(H,19,20) 808.0;1156.0 2 107.0492:[C]([C])[C]([C])C(=[C])[C]=O;179.1396:[C]1[C][C]([C])[C]2[C][C][C](C2([C])[C][C]1)[O] 294.183109312 CNP0155504 C17H26O4 107.0492:[C7H8O-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA JSANAILUYYDJOG 18.82838706579177 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0155504 0.6027795077971035
0.1318659736850838 InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21) 796.0;1244.0 2 107.0492:[C]1[C]C([C][C]([C])[C]1)=O;179.1396:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O 294.183109312 CNP0156990 C17H26O4 107.0492:[C7H9O-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA FNOAGICHBKKJLR 18.708799950153008 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0156990 0.4348811040683158
0.1290176291318752 InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 1256.0;1244.0 2 149.0573:[C]12[C]3[C]([C]([C](C31[C])[O])[C]2[C])[O];179.1396:[C][C][C]C1([C])[C]2[C]3[C][C]1[C](C32[C])[O] 294.183109312 CNP0248887 C17H26O4 149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KIBPNLSEEZDEIL 18.304684264006774 149.0573_63.0;179.1396_54.7 2 22 1119 1119_CNP0248887 0.5251102579607951
0.1225285565232675 InChI=1S/C17H26O4/c1-13(9-7-11-15(3)17(19)21-5)8-6-10-14(2)12-16(18)20-4/h8,11-12H,6-7,9-10H2,1-5H3 1091.0;1072.0 2 107.0492:[C][C][C]C([C])=[C][C]=O;179.1396:[C]([C][C]C([C])=[C][C]O[C])=C([C])[C][C] 294.183109312 CNP0108153 C17H26O4 107.0492:[C7H8O-H]+;179.1396:[C12H19O]+ UHFFFAOYSA HRWWOZNWALZIMI 17.38403158990309 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0108153 0.4424903924495785
0.0926926584971892 InChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3 1392.0 2 167.0711:[C]([C])=[C][C]([C]([C])[C]=O)OC([C])=O 294.183109312 CNP0272542 C17H26O4 167.0711:[C9H11O3]+ UHFFFAOYSA NMFFRLYFDXSRFV 13.15099230081312 167.0711_111.8 1 22 1119 1119_CNP0272542 0.5933891959519056
0.0905501861689292 InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3 1256.0;1492.0 2 91.0538:[C]1[C]=[C][C][C]([C])[C]1;179.1396:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1[C]([C])[C] 294.183109312 CNP0111076 C17H26O4 91.0538:[C7H8-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA UCGWXCHOMWPIBD 12.847023922405814 91.0538_48.8;179.1396_54.7 2 22 1119 1119_CNP0111076 0.5811581032990276
0.0685680820100766 InChI=1S/C17H26O4/c1-15-8-4-9-16(2,14(19)20)11(15)7-10-17(3)12(15)5-6-13(18)21-17/h11-12H,4-10H2,1-3H3,(H,19,20) 1416.0 2 179.1396:[C]([C][C]1C([C])([C])[C][C][C][C]1[C])[C]=O 294.183109312 CNP0189549 C17H26O4 179.1396:[C12H18O]+H+ UHFFFAOYSA WKIXMBFROJCSJA 9.728260395329851 179.1396_54.7 1 22 1119 1119_CNP0189549 0.48929636640661633
1.0 InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19) 348.0;348.0;348.0;360.0;360.0;460.0 2 121.0276:[c]1[c][c]c([c][c]1)C(=O)[O];121.0385:[c]1[c][c]c([c][c]1)C(=O)[O];122.035:[c]1[c][c]c([c][c]1)C(=O)[O];149.0228:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0283:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0346:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O] 294.146723804 CNP0081922 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA RYPQSGURZSTFSX 147.85460818955949 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0081922 1.0
0.857477679344684 InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21) 796.0;796.0;696.0;696.0;696.0;348.0;908.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c(c1[C]=O)[O])[O])[C];150.0283:[c]1[c]c([c]c(c1C([C])=O)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];189.006:c1([c][c][c]c(c1C([C])=O)[O])[C]C(=O)[O] 294.14672380400003 CNP0325495 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H5O3]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+;189.006:[C10H7O4-2H]+ UHFFFAOYSA NBOKSRGCFZKGBA 126.78202631080096 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0325495 0.5031371159709235
0.7097358565778907 InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-14-10(9-13(18)21-12)8-11(17)15(19)16(14)20/h8,12,17,19-20H,2-7,9H2,1H3 1056.0;1056.0;1156.0;1068.0;1156.0;708.0;908.0 2 121.0276:c1([c][c]c(c([c]1)[O])[O])[C];121.0385:c1([c][c]c(c([c]1)[O])[O])[C];122.035:c1([c][c]c(c([c]1)[O])[O])[C];149.0228:c1([c][c]c(c([c]1)[O])[O])[C][C]=O;150.0283:[c]1[c]c(c(c(c1[C][C])[O])[O])[O];167.0346:c1([c]c(c(c([c]1)[O])[O])[O])[C][C]=O;189.006:c12[c][c]c(c(c1[C]([C])OC([C]2)=O)[O])[O] 294.14672380400003 CNP0307523 C16H22O5 121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+;149.0228:[C8H4O3]+H+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA DCRCESNMLPVESY 104.9377169924054 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0307523 0.4755163783857591
0.7074794200649368 InChI=1S/C16H22O5/c1-3-5-6-7-13(18)16-11(9-15(20)21-4-2)8-12(17)10-14(16)19/h8,10,17,19H,3-7,9H2,1-2H3 796.0;796.0;696.0;796.0;696.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:[c]1[c]c([c]c(c1C([C])=O)[O])[O];150.0283:[c]1[c]c([c]c(c1C([C])=O)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0304616 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA NCERCKOZLFYNNZ 104.604092455878 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0304616 0.4655840484584565
0.7044992740815953 InChI=1S/C16H22O5/c1-2-11(17)5-3-4-6-14-16-10(8-15(20)21-14)7-12(18)9-13(16)19/h7,9,11,14,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0137791 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA FGSIJRAQWLXFRU 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0137791 0.47860734365931457
0.7044992740815953 InChI=1S/C16H22O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0177602 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA DWMVQHSGOMTURZ 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0177602 0.526971676295114
0.7044992740815953 InChI=1S/C16H22O5/c1-10(17)5-3-2-4-6-14-16-11(8-15(20)21-14)7-12(18)9-13(16)19/h7,9-10,14,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.146723804 CNP0187963 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA LWACOKGHBDKWPN 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0187963 0.4794334616273737
0.7044992740815953 InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0188450 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA PQJJJIPGQCKGDU 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0188450 0.5251108770731652
0.7044992740815953 InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0257975 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA ZTMGIUWYKJLEDJ 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0257975 0.5253077873312679
0.7044992740815953 InChI=1S/C16H22O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0280917 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA NXDFAIFYSGMTLP 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0280917 0.5254250122651698
0.7044992740815953 InChI=1S/C16H22O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,13,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0292395 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA XXERLAIMBWOKOC 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0292395 0.47050944231179975
0.6837691760038881 InChI=1S/C16H22O5/c1-3-4-5-6-7-8-13(18)15-12(16(20)21-2)9-11(17)10-14(15)19/h9-10,17,19H,3-8H2,1-2H3 1772.0;708.0;696.0;348.0;908.0 2 122.035:[C]([C])[C]C([c]c([c])[O])=O;149.0228:[c]1[c]c([c]c([c]1)[O])C(=O)O[C];150.0283:c1([c][c]c(C([C])=O)c([c]1)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])C(=O)O[C])[O];189.006:[C]([C])C(c1c([c]c([c]c1[O])[O])[C]=O)=O 294.14672380400003 CNP0306464 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H5O3]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+;189.006:[C10H7O4-2H]+ UHFFFAOYSA RKZVMVQBDAQTBR 101.0984236101528 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 5 10 763 763_CNP0306464 0.4866091944216672
0.676330689426322 InChI=1S/C12H18N6O3/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16) 405.0;912.0;305.0;955.0;448.0 2 121.0276:[c]1[c][c][c][c]c1N(=O)=O;121.0385:[c]1[c]c([c][c]c1N=O)[N];122.035:[c]1[c][c][c][c]c1N(=O)=O;149.0228:[c]1[c]c([c][c]c1N=O)[N][C]=O;167.0346:[c]1[c]c([c][c]c1N(=O)=O)[N][C]=O 294.144038436 CNP0152354 C12H18N6O3 121.0276:[C6H4NO2-H]+;121.0385:[C6H5N2O]+;122.035:[C6H4NO2]+;149.0228:[C7H5N2O2]+;167.0346:[C7H5N2O3+H]+H+ UHFFFAOYSA TWYRZWVFWYSNBU 99.99860909170349 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;167.0346_72.8 5 10 763 763_CNP0152354 0.43728161171038454
0.6221050309646307 InChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19) 1408.0;1408.0;1308.0;1320.0;1320.0;1320.0;1256.0 2 121.0276:[C]=1[C][C]([C]C1C(=O)[O])[C];121.0385:[C]=1[C][C]([C]C1C(=O)[O])[C];122.035:[C]=1[C][C]([C]C1C(=O)[O])[C];149.0228:[C]=1[C][C]([C]C1C(=O)[O])[C][C]=O;150.0283:[C]=1[C][C]([C]C1C(=O)[O])[C][C]=O;167.0346:[C]=1[C][C]([C]C1C(=O)[O])[C]C(=O)[O];189.006:[C]=1[C][C]([C]C1C(=O)[O])C(=[C][C][O])[C]=O 294.146723804 CNP0313958 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA GGIMBIFASOXJFW 91.98109560602924 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0313958 0.43805615623685906
0.6099969508790027 InChI=1S/C16H22O5/c1-8-5-6-11(20-4)9(2)14(17)15(18)13-10(3)16(19)21-12(13)7-8/h7,9,11-13,15,18H,3,5-6H2,1-2,4H3 1504.0;1044.0;1044.0;1044.0;1244.0;1144.0;960.0 2 91.0543:[C]([C])=[C][C][C][C]=[C];121.0276:[C]=[C][C]1[C]C(=[C])C(=O)O1;121.0385:[C]=[C][C]1[C]C(=[C])C(=O)O1;122.035:[C]=[C][C]1[C]C(=[C])C(=O)O1;149.0228:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C][O];150.0283:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C][O];167.0346:C1(=[C])[C]([C]([C])OC1=O)[C]([C]=O)[O] 294.14672380400003 CNP0078023 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA BMWGTJJGVAZYQP 90.19086016904092 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 7 10 763 763_CNP0078023 0.43469047099848385
0.6064886338671154 InChI=1S/C16H22O5/c1-4-10(17)5-6-11-7-12-8(2)14(18)9(3)15(19)13(12)16(20)21-11/h10-11,17-19H,4-7H2,1-3H3 1044.0;1044.0;1044.0;1056.0;1056.0;1156.0 2 121.0276:c1([C])c([c][c][c]c1[O])[O];121.0385:c1([C])c([c][c][c]c1[O])[O];122.035:c1([C])c([c][c][c]c1[O])[O];149.0228:c1([C])c([c][c]c(c1[O])[C]=O)[O];150.0283:c1([C])c([c][c]c(c1[O])[C]=O)[O];167.0346:c1([C])c([c][c]c(c1[O])C(=O)[O])[O] 294.14672380400003 CNP0104614 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA ZYFJMOYLJGSVMD 89.67213933184354 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0104614 0.4641120112540977
0.6064886338671154 InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3 1044.0;1044.0;1044.0;1056.0;1056.0;1156.0 2 121.0276:c1([C])c([c][c][c]c1[O])[O];121.0385:c1([C])c([c][c][c]c1[O])[O];122.035:c1([C])c([c][c][c]c1[O])[O];149.0228:c1([C])c([c][c]c(c1[O])[C]=O)[O];150.0283:c1([C])c([c][c]c(c1[O])[C]=O)[O];167.0346:c1([C])c([c][c]c(c1[O])C(=O)[O])[O] 294.146723804 CNP0357057 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA OHHXALPTLPRFKQ 89.67213933184354 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0357057 0.4654421967826236
0.6033001217776818 InChI=1S/C16H22O5/c1-4-5-11(17)8-13-7-10-6-12(19-2)9-14(20-3)15(10)16(18)21-13/h6,9,11,13,17H,4-5,7-8H2,1-3H3 1056.0;1056.0;1056.0;1068.0;1068.0;1168.0 2 121.0276:[c]1[c]c([c]c([c]1)O[C])[O];121.0385:[c]1[c]c([c]c([c]1)O[C])[O];122.035:[c]1[c]c([c]c([c]1)O[C])[O];149.0228:[c]1[c][c][c]c(c1C(=O)[O])O[C];150.0283:[c]1[c]c([c]c(c1[C]=O)O[C])[O];167.0346:[c]1[c]c([c]c(c1C(=O)[O])O[C])[O] 294.14672380400003 CNP0079688 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H4O3]+H+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA CKBITDZINZYBOF 89.20070312615266 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0079688 0.45751807860080107
0.593004047412326 InChI=1S/C16H22O5/c1-9(2)5-11(17)6-10(3)12-7-15(19)13(8-14(12)18)16(20)21-4/h7-10,18-19H,5-6H2,1-4H3 1772.0;708.0;708.0;348.0 2 122.035:[C]([C])c([c][c][O])c([c])[O];149.0228:[c]1[c]c(c([c][c]1)C(=O)O[C])[O];150.0283:[c]1[c]c(c([c][c]1)C(=O)O[C])[O];167.0346:[c]1[c]c(c([c]c1[O])C(=O)O[C])[O] 294.14672380400003 CNP0131672 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H7O4]+ UHFFFAOYSA SVYGEXBYZBSPNY 87.67838108497243 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0131672 0.4427615135319659
0.5911397498971488 InChI=1S/C16H22O5/c1-15(2)5-9-11(14(15)19)13(18)8-7-21-10(6-17)12(8)16(9,3)20-4/h7,9,11,14,17,19H,5-6H2,1-4H3 1156.0;1156.0;1056.0;1156.0;1056.0;1044.0 2 121.0276:[c]1[c]oc([C][O])c1[C][C];121.0385:[c]1[c]oc([C][O])c1[C][C];122.035:[c]1[c]oc([C][O])c1[C][C];149.0228:c1([c]oc([C][O])c1[C][C])[C]=O;150.0283:c1([c]oc([C][O])c1[C][C])[C]=O;167.0346:c1([c]oc([C][O])c1[C]O[C])[C]=O 294.146723804 CNP0313383 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+ UHFFFAOYSA PTBOFCKVMXCQRQ 87.40273610631712 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0313383 0.4244292842393955
0.5787252150172352 InChI=1S/C16H22O5/c1-5-6-11-7-15-9-13(14(2,3)18-4)21-16(15,8-12(11)17)20-10-19-15/h5,7,13H,1,6,8-10H2,2-4H3 1504.0;1504.0;1504.0;1404.0;1256.0;1156.0;1056.0 2 91.0543:[C](=[C])[C][C]=[C][C][C];121.0276:[C](=[C])[C]C(=[C][C][O])[C]=O;121.0385:[C](=[C])[C]C(=[C][C][O])[C]=O;122.035:[C](=[C])[C]C(=[C][C][O])[C]=O;149.0228:C1([C])=[C][C]2[C]([C]C1=O)O[C]O2;150.0283:C1([C])=[C][C]2[C]([C]C1=O)O[C]O2;167.0346:C1([C])=[C][C]2C([C]C1=O)(O[C]O2)[O] 294.14672380400003 CNP0103776 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA TWFQUBZDLYHRDC 85.56718991579187 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 7 10 763 763_CNP0103776 0.4163720830593389
0.5696981917765616 InChI=1S/C14H19N3O4/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18)/p+1 1256.0;1256.0;1516.0;796.0;696.0 2 121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[c]1[c]c([c]c([c]1)O[C])[O];149.0228:[c]1[c]c2c(c([c]1)O[C])O[C]O2;150.0283:[c]1[c]c2c(c([c]1)O[C])O[C]O2 294.14483254009 CNP0218362 C14H20N3O4+ 121.0276:[C7H2O2+2H]+H+;121.0385:[C7H2O2+2H]+H+;122.035:[C7H4O2+H]+H+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+ UHFFFAOYSA XFRBCAWYUOHYEP 84.23250293142404 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0218362 0.40877943563365016
0.5693257505691737 InChI=1S/C16H22O5/c1-9-5-12(20-4)6-10(2)8-16(19)14(13(17)7-9)11(3)15(18)21-16/h6,9,12,19H,5,7-8H2,1-4H3 1868.0;1868.0;1604.0;1156.0;1056.0;796.0 2 121.0276:C([C])(=[C])[C][C]([C][C]=O)[O];121.0385:C([C])(=[C])[C][C]([C][C]=O)[O];122.035:[C]([C])=C(C([C])=O)[C]([C])[O];149.0228:C1([C])=C(C([C])=O)[C]([C])OC1=O;150.0283:C1([C])=C(C([C])=O)[C]([C])OC1=O;167.0346:C1([C])=C(C([C])=O)C([C])([O])OC1=O 294.14672380400003 CNP0122197 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H8O2-2H]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA HUMMQJKQFLFFLC 84.17743578263205 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0122197 0.4227506293719408
0.5508520904152278 InChI=1S/C16H22O5/c1-11(2)8-15(17)21-7-5-6-12-9-13(19-3)16(18)14(10-12)20-4/h5-6,9-11,18H,7-8H2,1-4H3 708.0;708.0;708.0;1172.0;1072.0 2 121.0276:[c]1[c][c]c(c([c]1)O[C])[O];121.0385:[c]1[c][c]c(c([c]1)O[C])[O];122.035:[c]1[c][c]c(c([c]1)O[C])[O];149.0228:c1([C])[c]c(c(c([c]1)O[C])[O])[O];150.0283:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 294.14672380400003 CNP0228005 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+ UHFFFAOYSA QVYYGDXCPIKHMK 81.4460199987433 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0228005 0.4176876455626755
0.5481889071092413 InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10-11H,3-9H2,1-2H3 1520.0;1256.0;1156.0;696.0;908.0 2 122.035:[C]([C])C([c][c][c]O[C])=O;149.0228:[c]([C]=O)c([c][c]C([C])=O)O[C];150.0283:[c]([C]=O)c([c][c]C([C])=O)O[C];167.0346:C([C])(c1[c]c([c]c(=O)o1)O[C])=O;189.006:[C]([C])[C]C(c1[c][c]c([C]=O)c(=O)o1)=O 294.14672380400003 CNP0311739 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA VVCPRCFVJOHOJL 81.0522560744997 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 5 10 763 763_CNP0311739 0.4072002071561792
0.5480605626401134 InChI=1S/C16H22O5/c1-8-5-12(11(4)18)14(19)13-6-9(2)16(20,7-10(3)17)21-15(8)13/h5,9-10,17,19-20H,6-7H2,1-4H3 2132.0;1056.0;1056.0;1056.0;1056.0;1056.0 2 91.0543:[c]([C])[c][c][C][C][C];121.0276:c1([C])[c][c]c([c]c1[O])[O];121.0385:c1([C])[c][c]c([c]c1[O])[O];122.035:c1([C])[c][c]c([c]c1[O])[O];149.0228:[c]1[c]c(C([C])=O)c([c]c1[O])[O];150.0283:[c]1[c]c(C([C])=O)c([c]c1[O])[O] 294.14672380400003 CNP0351291 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+ UHFFFAOYSA XNTLHERMDDIUAI 81.03327975330349 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 6 10 763 763_CNP0351291 0.41053063579402693
0.5025751538514805 InChI=1S/C14H21F3O3/c1-3-4-5-6-7-8-11(19)13(10(2)18)12(20)9-14(15,16)17/h19H,3-9H2,1-2H3 1455.0;1355.0;612.0;908.0 2 149.0228:[C]([C])[C]C([C]C(F)(F)F)=O;150.0283:[C]([C])[C]C([C]C(F)(F)F)=O;167.0346:C([C])([C]C([C]C(F)(F)F)=O)=O;189.006:C([C])(C(=[C][C])C([C]C(F)(F)F)=O)=O 294.144279192 CNP0177469 C14H21F3O3 149.0228:[C6H5F3O-H]+;150.0283:[C6H5F3O]+;167.0346:[C6H5F3O2]+H+;189.006:[C8H6F3O2-2H]+ UHFFFAOYSA ABIFULBZXIEFNE 74.30805245851823 149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 4 10 763 763_CNP0177469 0.3973927007771516
0.4929259431963902 InChI=1S/C16H22O5/c1-15(2)7-11(18)8-5-10(17)14-9(13(8)21-15)6-12(20-14)16(3,4)19/h6,10,12,14,17,19H,5,7H2,1-4H3 1244.0;1244.0;1144.0;1256.0;1156.0 2 121.0276:C=1([C])C([C][C]([C])O[C]1)=O;121.0385:C=1([C])C([C][C]([C])O[C]1)=O;122.035:C=1([C])C([C][C]([C])O[C]1)=O;149.0228:[C]=1[C][C]([C]2C(=[C][C]O2)C1[O])[O];150.0283:[C]=1[C][C]([C]2C(=[C][C]O2)C1[O])[O] 294.14672380400003 CNP0155963 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+ UHFFFAOYSA JYXSZFDEOPSZCU 72.88137219777133 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0155963 0.3938793290883725
0.4688918862707475 InChI=1S/C16H22O5/c1-4-11(3)16(20)15-13(18)7-12(8-14(15)19)21-6-5-10(2)9-17/h5,7-8,11,17-19H,4,6,9H2,1-3H3 1772.0;1160.0;1060.0;696.0 2 122.035:[C]([C])([C])C([c]c([c])[O])=O;149.0228:[C]([C])Oc1[c]c([c]c([c]1)[O])[O];150.0283:[C]([C])Oc1[c]c([c]c([c]1)[O])[O];167.0346:c1([c]c(c(c([c]1)[O])[C]=O)[O])O[C] 294.14672380400003 CNP0333545 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA UAUIMUAUJLWUSY 69.32782612782486 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0333545 0.3942975471268535
0.4377513774911953 InChI=1S/C16H22O5/c1-11(2)8-15(17)21-7-6-12-9-13(18-3)16(20-5)14(10-12)19-4/h6-7,9-11H,8H2,1-5H3 1672.0;1672.0;1572.0;1772.0;908.0 2 121.0276:[C](=[C]c([c])[c])OC([C])=O;121.0385:[C](=[C]c([c])[c])OC([C])=O;122.035:[C](=[C]c([c])[c])OC([C])=O;149.0228:[C](=[C]c([c])[c][c]O[C])O[C]=O;150.0283:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 294.14672380400003 CNP0075050 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA UEVKJUWORXCMBU 64.72355840340063 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0075050 0.3836365621253714
0.4281339924501573 InChI=1S/C16H22O5/c1-8-5-6-10-15(20-10)7-16(19-4)11(9(2)13(18)21-16)12(17)14(8,15)3/h8,10,12,17H,5-7H2,1-4H3 1616.0;1256.0;1156.0;1504.0 2 122.035:C([C])(=[C][C]([C])O[C])[C]=O;149.0228:C1([C])=C([C])C([C])(O[C])OC1=O;150.0283:C1([C])=C([C])C([C])(O[C])OC1=O;167.0346:C1([C])=[C]C([C][C][O])(O[C])OC1=O 294.146723804 CNP0113863 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA VKSRFTYLBOIWHF 63.30158370634983 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0113863 0.37899874045302034
0.4013132296107327 InChI=1S/C16H22O5/c1-16(2,20)13-6-11-10(7-17)4-9(8-21-3)5-12(11)14(18)15(13)19/h4-5,13,15,17,19-20H,6-8H2,1-3H3 1672.0;1672.0;1572.0;2120.0;1772.0 2 121.0276:[c]1[C][C][C](C(c1[c])=O)[O];121.0385:[c]1[C][C][C](C(c1[c])=O)[O];122.035:[c]1[C][C][C](C(c1[c])=O)[O];149.0228:c([c])([C][O])[c]c([c])C([C][O])=O;150.0283:[c]([C][O])c1[C][C][C](C([c]1)=O)[O] 294.146723804 CNP0421603 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA DFFVBGFODVNOTR 59.33601032538161 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0421603 0.38731577072448503
0.3903737377970186 InChI=1S/C19H21NO2/c1-2-3-4-5-15-6-8-16(9-7-15)14-20-18-12-10-17(11-13-18)19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/p-1 696.0;305.0;305.0;405.0;1784.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;121.0276:[c]1[c]c([c][c][c]1)C([O-])=O;121.0385:[c]1[c]c([c][c][c]1)C([O-])=O;122.035:[c]1[c]c([c][c][c]1)C([O-])=O;167.0346:[c]1[c]c([c][c]c1N=[C]c([c])[c])[C]=O 294.14995245991 CNP0067700 C19H20NO2- 91.0543:[C7H6]+H+;121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+;167.0346:[C11H7NO-2H]+ UHFFFAOYSA LTJCCZKZCKWXTD 57.71855604947203 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 5 10 763 763_CNP0067700 0.3767320036529704
0.3728097725513736 InChI=1S/C16H22O5/c1-8-4-5-11-16(2,21-11)7-10-12-9(6-8)20-15(18-3)13(12)14(17)19-10/h6,9-13,15H,4-5,7H2,1-3H3 1520.0;1420.0;1420.0 2 149.0228:[C]1([C])[C]2[C]([C])OC([C]2[C]O1)=O;150.0283:[C]1([C])[C]2[C]([C])OC([C]2[C]O1)=O;167.0346:[C]1([C])[C]2[C]([C])OC([C]2[C]([O])O1)=O 294.14672380400003 CNP0426075 C16H22O5 149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA TUUBFKVUAKIOMJ 55.12164284982214 149.0228_999.0;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0426075 0.3652689159424613
0.3375212521196525 InChI=1S/C16H22O5/c1-5-6-7-8-9-16(3)14(20-4)13(15(19)21-16)12(18)10-11(2)17/h6-9,11,17H,5,10H2,1-4H3 1256.0;1244.0;1244.0;1144.0;896.0;796.0 2 91.0543:[C]([C])=[C][C]=[C][C][C];121.0276:[C](=[C])[C]=[C][C]([C])O[C]=O;121.0385:[C](=[C])[C]=[C][C]([C])O[C]=O;122.035:[C](=[C])[C]=[C][C]([C])O[C]=O;150.0283:[C](=[C])C1([C])C(=[C]C(=O)O1)O[C];167.0346:C([C])(C1=C([C]([C])OC1=O)O[C])=O 294.14672380400003 CNP0214452 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA CPIMNNFJQVMYNM 49.904072487800754 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0214452 0.3515664035376034
0.3367900092962019 InChI=1S/C16H22O5/c1-5-6-7-8-9-16(3)14(19)13(15(20-4)21-16)12(18)10-11(2)17/h6-9,11,17H,5,10H2,1-4H3 1256.0;1256.0;1256.0;1156.0;896.0;796.0 2 91.0543:[C]([C])=[C][C]=[C][C][C];121.0276:[C](=[C])[C]=[C]C([C])([C]=O)[O];121.0385:[C](=[C])[C]=[C]C([C])([C]=O)[O];122.035:[C](=[C])[C]=[C]C([C])([C]=O)[O];150.0283:[C](=[C])C1([C])C([C]=C(O[C])O1)=O;167.0346:C([C])(C=1C([C]([C])OC1O[C])=O)=O 294.146723804 CNP0136718 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA MIJOUROEQMOJOM 49.795954866648025 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0136718 0.3502079654930216
0.298839311937277 InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(20-9(3)17)14-10(7)4-5-11(14)18/h7,10-15,18H,2,4-6H2,1,3H3 1244.0;1244.0;1144.0;1616.0;796.0 2 121.0276:[C][C][C]1[C]C(=[C])C(=O)O1;121.0385:[C][C][C]1[C]C(=[C])C(=O)O1;122.035:[C][C][C]1[C]C(=[C])C(=O)O1;150.0283:C(=[C])([C]([C])[C]OC([C])=O)[C]=O;167.0346:C1(=[C])[C]([C]OC1=O)[C]OC([C])=O 294.14672380400003 CNP0148013 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA PQVLWVOSCRPJHS 44.18476937812363 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0148013 0.348852174419892
0.2921426509334399 InChI=1S/C16H22O5/c1-6-12(17)11-9-13(19-4)15(16(20-5)14(11)18)21-8-7-10(2)3/h7,9,18H,6,8H2,1-5H3 1684.0;1684.0;1584.0;908.0;808.0 2 121.0276:[C]([C])C(c([c])c([c])[O])=O;121.0385:[C]([C])C(c([c])c([c])[O])=O;122.035:[C]([C])C(c([c])c([c])[O])=O;150.0283:[c]1[c]c([c]c(c1[O])O[C])O[C];167.0346:[c]1[c]c(c(c(c1[O])O[C])[O])O[C] 294.14672380400003 CNP0203322 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA JUSMZRRESVHMEM 43.194637189223 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0203322 0.34172058256498317
0.2625925514740589 InChI=1S/C16H22O5/c1-11(2)8-15(18)21-16-13(19-3)9-12(6-5-7-17)10-14(16)20-4/h5-6,9-11,17H,7-8H2,1-4H3 1784.0;1784.0;1684.0;908.0;1672.0 2 121.0276:[C](=[C][C][O])c([c])[c][c][O];121.0385:[C](=[C][C][O])c([c])[c][c][O];122.035:[C](=[C][C][O])c([c])[c][c][O];150.0283:[c]1[c]c(c(c([c]1)O[C])[O])O[C];167.0346:c([c])(c(c([c])O[C])O[C]=O)O[C] 294.14672380400003 CNP0116724 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA HECMRIDJJHPGEL 38.82551881169371 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0116724 0.3323770790883469
0.2625925514740589 InChI=1S/C16H22O5/c1-5-11(2)16(18)21-15-13(19-3)9-12(7-6-8-17)10-14(15)20-4/h6-7,9-11,17H,5,8H2,1-4H3 1784.0;1784.0;1684.0;908.0;1672.0 2 121.0276:[C](=[C][C][O])c([c])[c][c][O];121.0385:[C](=[C][C][O])c([c])[c][c][O];122.035:[C](=[C][C][O])c([c])[c][c][O];150.0283:[c]1[c]c(c(c([c]1)O[C])[O])O[C];167.0346:c([c])(c(c([c])O[C])O[C]=O)O[C] 294.14672380400003 CNP0408945 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA YARZERWURXDEBP 38.82551881169371 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0408945 0.3323770790883469
0.2380492446178365 InChI=1S/C16H22O5/c1-8(2)5-6-15-13-10(7-11(17)14(15)20-15)12(18)16(19,21-13)9(3)4/h5,10-11,13-14,17,19H,3,6-7H2,1-2,4H3 1156.0;1156.0;1056.0;1244.0 2 121.0276:C(=[C])([C])[C]1C([C][C]O1)=O;121.0385:C(=[C])([C])[C]1C([C][C]O1)=O;122.035:C(=[C])([C])[C]1C([C][C]O1)=O;167.0346:[C](=[C])C1(C([C]([C][C][O])[C]O1)=O)[O] 294.14672380400003 CNP0276040 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA XPXSAYHDFXLORU 35.19667779279082 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0276040 0.32592910672858255
0.2375210426888351 InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3 1056.0;1056.0;1056.0;1504.0 2 121.0276:C1(=[C])[C]([C]([C])OC1=O)[C];121.0385:C1(=[C])[C]([C]([C])OC1=O)[C];122.035:C1(=[C])[C]([C]([C])OC1=O)[C];167.0346:C(=[C])([C][C]([C]([C])[C]=O)[O])C(=O)[O] 294.14672380400003 CNP0103300 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;167.0346:[C8H8O4-H]+ UHFFFAOYSA FAIKGOKPMORPNZ 35.118580703533354 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0103300 0.33320246516428387
0.2339646949620096 InChI=1S/C19H20NO2/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16/h3-10H,11-13H2,1-2H3/q+1 696.0;708.0;708.0;808.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;121.0276:[c]1[c]c([c][c]c1[O])[C]=O;121.0385:[c]1[c]c([c][c]c1[O])[C]=O;122.035:[c]1[c]c([c][c]c1[O])[C]=O 294.14885530009 CNP0408300 C19H20NO2+ 91.0543:[C7H6]+H+;121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+ UHFFFAOYSA LFQLTVBCOREVDT 34.59275830379774 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0408300 0.323504092008499
0.2231862917489608 InChI=1S/C16H22O5/c1-9-4-5-10-11(8-20-3)14(18)21-13(10)15(2)12(17)6-7-16(9,15)19/h6-7,9-11,13,19H,4-5,8H2,1-3H3 1244.0;1244.0;1144.0;1656.0 2 121.0276:[C]1=[C]C([C]([C])C1([C])[O])=O;121.0385:[C]1=[C]C([C]([C])C1([C])[O])=O;122.035:[C]1=[C]C([C]([C])C1([C])[O])=O;167.0346:C([C])(C([C])([C]O[C]=O)[C]([C])[O])=O 294.146723804 CNP0318967 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA TXAXADLFLKZOFL 32.99912171982332 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0318967 0.32888828929592073
0.2199209130918789 InChI=1S/C16H22O5/c1-8(17)9-4-5-16(2)11(9)6-10-14(19)13(20-3)7-12(18)15(10)21-16/h9,11-13,18H,4-7H2,1-3H3 1168.0;1168.0;1068.0;1268.0 2 121.0276:[C]1[C][C](C([C]=[C]1)=O)O[C];121.0385:[C]1[C][C](C([C]=[C]1)=O)O[C];122.035:[C]1[C][C](C([C]=[C]1)=O)O[C];150.0283:C=1([C])C([C]([C][C]C1[O])O[C])=O 294.146723804 CNP0429592 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA HPHXHLSWOFZEGM 32.516320437889924 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0429592 0.3213589345817925
0.2062817151683477 InChI=1S/C16H22O5/c1-7-13(21-18)9(2)8-10(3)15-11(4)14(17)12(5)16(19-6)20-15/h8,13,18H,2,7H2,1,3-6H3 708.0;708.0;708.0 2 121.0276:c1([C])c(c([C])[c]o[c]1)=O;121.0385:c1([C])c(c([C])[c]o[c]1)=O;122.035:c1([C])c(c([C])[c]o[c]1)=O 294.14672380400003 CNP0258249 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA WEZSZDDFETVTDK 30.49970217288637 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0258249 0.3110211894723097
0.1996551837476641 InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17,19-20H,5,8H2,1-4H3 1784.0;1784.0;1684.0;896.0 2 121.0276:c([C])(c([c][c][C][O])[O])[c];121.0385:c([C])(c([c][c][C][O])[O])[c];122.035:c([C])(c([c][c][C][O])[O])[c];150.0283:c1([c]c([c]c([c]1)O[C])[O])[C][O] 294.14672380400003 CNP0074082 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA VMNFFGLULPDOOU 29.519938966025386 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0074082 0.3180204351116721
0.1996551837476641 InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17-18,20H,5,8H2,1-4H3 1784.0;1784.0;1684.0;896.0 2 121.0276:c([C])(c([c][c][C][O])[O])[c];121.0385:c([C])(c([c][c][C][O])[O])[c];122.035:c([C])(c([c][c][C][O])[O])[c];150.0283:c1([c]c([c]c([c]1)O[C])[O])[C][O] 294.146723804 CNP0198154 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA GHENSWMBRZVEED 29.519938966025386 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0198154 0.3179267461104622
0.1850824523529348 InChI=1S/C16H22O5/c1-9(17)11-12-10(7-8-16(2,3)21-12)13(18-4)15(20-6)14(11)19-5/h7-9,17H,1-6H3 2044.0;2132.0;2132.0;2032.0;2132.0 2 91.0543:[C](=[C][c][c])[C]([C])[C];121.0276:[C]=[C][c]c([c][C]([C])[O])[O];121.0385:[C]=[C][c]c([c][C]([C])[O])[O];122.035:[C]=[C][c]c([c][C]([C])[O])[O];150.0283:[C]=[C]c([c][O])c([c]O[C])O[C] 294.14672380400003 CNP0272374 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA JYLYLBHQYOCRFQ 27.365293475405988 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 5 10 763 763_CNP0272374 0.3080468173835294
0.1787318073016087 InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)9-18-10-14-11-22-12-16-20-15-7-4-8-19-17(15)21(14)16/h1-8,14,18H,9-12H2 305.0;1889.0;1573.0;1889.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];121.0276:c1([C][O])n[c]c(n[c])n1;121.0385:[C]1[C]O[C]c2n[c][c]n12;122.035:c1([C][O])n[c]c(n[c])n1 294.148061196 CNP0294277 C17H18N4O 91.0543:[C7H7]+;121.0276:[C5H3N3O]+;121.0385:[C6H5N2O]+;122.035:[C5H3N3O]+H+ UHFFFAOYSA ZUSZUOXVUADEQT 26.4263213395912 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0294277 0.302728716352646
0.1783683342669675 InChI=1S/C16H22O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h21H,5-8H2,1-4H3,(H,17,18) 1903.0;1244.0;1244.0;1144.0 2 91.0543:C([C])(=[C][C])[C][C][C];121.0276:[C][C]C(=C([C])[C]=O)[C]=O;121.0385:[C][C]C(=C([C])[C]=O)[C]=O;122.035:[C][C]C(=C([C])[C]=O)[C]=O 294.14672380400003 CNP0162107 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA LRYFTDGIIUTFFA 26.37258017646685 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0162107 0.31575416150578056
0.1711682551017836 InChI=1S/C16H22O5/c1-16(2,20)12-6-11-9(7-17)4-5-10(8-21-3)13(11)15(19)14(12)18/h4-5,12,14,17-18,20H,6-8H2,1-3H3 2120.0;2120.0;2020.0;1772.0 2 121.0276:[c]([C]O[C])c([c][C])[C]=O;121.0385:[c]([C]O[C])c([c][C])[C]=O;122.035:[c]([C]O[C])c([c][C])[C]=O;150.0283:[c]([C][O])c1[C][C][C](C([c]1)=O)[O] 294.146723804 CNP0321148 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA KUYOFDPEDWRHRH 25.30801529256479 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0321148 0.32778375749454686
0.1709441815853525 InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(18)14-10(7)4-5-11(14)20-9(3)17/h7,10-15,18H,2,4-6H2,1,3H3 1056.0;1056.0;1056.0 2 121.0276:C1(=[C])[C]([C]([C])OC1=O)[C];121.0385:C1(=[C])[C]([C]([C])OC1=O)[C];122.035:C1(=[C])[C]([C]([C])OC1=O)[C] 294.14672380400003 CNP0157421 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA HJMKZIGEGUFLFR 25.274884990587204 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0157421 0.31572610797021733
0.1691690874886211 InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) 1101.0;1101.0;1001.0 2 121.0276:c1([C][N][C]=O)[c]n[c]n1;121.0385:c1([C][N][C]=O)[c]n[c]n1;122.035:c1([C][N][C]=O)[c]n[c]n1 294.148061196 CNP0158031 C17H18N4O 121.0276:[C5H4N3O-H]+;121.0385:[C5H4N3O-H]+;122.035:[C5H4N3O]+ UHFFFAOYSA JSWZEAMFRNKZNL 25.012429148415382 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0158031 0.2995363713584504
0.1660891574520709 InChI=1S/C16H22O5/c1-10-13-7-6-12(16(19)20-2)5-3-4-11(9-17)8-14(13)21-15(10)18/h5,11,13-14,17H,1,3-4,6-9H2,2H3 1144.0;1144.0;1044.0 2 121.0276:C1(=[C])[C][C]([C][C])OC1=O;121.0385:C1(=[C])[C][C]([C][C])OC1=O;122.035:C1(=[C])[C][C]([C][C])OC1=O 294.14672380400003 CNP0156344 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA WMFALZHZUSDAPF 24.55704729961 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0156344 0.3192113958719124
0.1658565867505384 InChI=1S/C12H18N6O3/c13-10-9-11(18(7-14-10)5-8(20)6-19)16-12(15-9)17-1-3-21-4-2-17/h7-8,19-20H,1-6,13H2 1326.0;1531.0;1531.0;1531.0 2 91.0543:[C]([C][n])([C][O])[O];121.0276:c1(c(-c([n])n[c]n1)[n])[N];121.0385:c1(c(-c([n])n[c]n1)[n])[N];122.035:c1(c(-c([n])n[c]n1)[n])[N] 294.144038436 CNP0357950 C12H18N6O3 91.0543:[C3H7NO2+H]+H+;121.0276:[C4H3N5]+;121.0385:[C4H3N5]+;122.035:[C4H3N5]+H+ UHFFFAOYSA FIDXOFVXFWRKBH 24.522660649658548 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0357950 0.2963284221683893
0.1652605015564626 InChI=1S/C16H22O5/c1-6-5-8-10(7(2)14(18)20-8)16(4,19)15(3)9(6)11-12(21-11)13(15)17/h6,8-13,17,19H,2,5H2,1,3-4H3 1156.0;1156.0;1056.0 2 121.0276:C1(=[C])[C]([C]OC1=O)[C][C];121.0385:C1(=[C])[C]([C]OC1=O)[C][C];122.035:C1(=[C])[C]([C]OC1=O)[C][C] 294.14672380400003 CNP0121761 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA NFIRGWLTBKLXMU 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0121761 0.3131832060850872
0.1652605015564626 InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(19)20)10(14)4-7-16(9-17)11(14)8-12(18)21-16/h4,7,10-11,17H,3,5-6,8-9H2,1-2H3,(H,19,20) 1156.0;1156.0;1056.0 2 121.0276:[C](=[C])C1([C])[C][C]C(=O)O1;121.0385:[C](=[C])C1([C])[C][C]C(=O)O1;122.035:[C](=[C])C1([C])[C][C]C(=O)O1 294.146723804 CNP0135606 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA OLPZVAKACBWEBK 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0135606 0.3161454581358465
0.1652605015564626 InChI=1S/C16H22O5/c1-8-11(17)12(18)16(20)6-9-5-14(2,13(19)21-4)7-10(9)15(8,16)3/h9-10,17,20H,5-7H2,1-4H3 1156.0;1156.0;1056.0 2 121.0276:C1([C])=[C]C([C]([C]1[C])[O])=O;121.0385:C1([C])=[C]C([C]([C]1[C])[O])=O;122.035:C1([C])=[C]C([C]([C]1[C])[O])=O 294.14672380400003 CNP0212974 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA BZEAXBLCXACAHJ 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0212974 0.3127097440594824
0.1652605015564626 InChI=1S/C16H22O5/c1-14(13(18)19)6-3-7-15(2)11(14)5-4-10-9-21-12(17)8-16(10,15)20/h4,11,20H,3,5-9H2,1-2H3,(H,18,19) 1156.0;1156.0;1056.0 2 121.0276:[C][C]=C1[C]OC([C][C]1)=O;121.0385:[C][C]=C1[C]OC([C][C]1)=O;122.035:[C][C]=C1[C]OC([C][C]1)=O 294.146723804 CNP0297494 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA HGTFPKUWRGLEDZ 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0297494 0.31599749018594814
0.1652605015564626 InChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3 1156.0;1156.0;1056.0 2 121.0276:[C](=[C]C([C])=[C][C]=O)[C][O];121.0385:[C](=[C]C([C])=[C][C]=O)[C][O];122.035:[C](=[C]C([C])=[C][C]=O)[C][O] 294.14672380400003 CNP0369371 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA BGXJFSPEUCRBIH 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0369371 0.31093490297688897
0.1652605015564626 InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19) 1156.0;1156.0;1056.0 2 121.0276:[C](=[C])[C]1[C]OC([C][C]1)=O;121.0385:[C](=[C])[C]1[C]OC([C][C]1)=O;122.035:[C](=[C])[C]1[C]OC([C][C]1)=O 294.14672380400003 CNP0372189 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA NVIADQMRRQMNGW 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0372189 0.3157950473244011
0.1636715836957963 InChI=1S/C19H20NO2/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15H,7-9,11H2,1-2H3/q+1 696.0;1756.0;1756.0;1920.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[c]([C])[c]c1c([c])O[C]O1 294.14885530009 CNP0277663 C19H20NO2+ 91.0543:[C7H6]+H+;121.0276:[C7H3O2+H]+H+;121.0385:[C7H3O2+H]+H+;122.035:[C7H5O2]+H+ UHFFFAOYSA NXTWYDPQNKVDLP 24.199597879106665 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0277663 0.29724125848208266
0.1603911440785278 InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3/p+1 1324.0;1672.0;1672.0;1629.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[C][C][c][c]c1[c]O[C]O1 294.14885530009 CNP0046040 C19H20NO2+ 91.0543:[C7H5+H]+H+;121.0276:[C7H3O2+H]+H+;121.0385:[C7H3O2+H]+H+;122.035:[C7H7O2-H]+ UHFFFAOYSA FXTBDJZGDJJCQU 23.714569764805923 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0046040 0.29993604332732243
0.1595548970435963 InChI=1S/C16H22O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8,10,12-13,18,20H,1,5,7H2,2-4H3 1244.0;1244.0;1144.0 2 121.0276:[C]1=[C]C([C][C]C1([C])[O])=O;121.0385:[C]1=[C]C([C][C]C1([C])[O])=O;122.035:[C]1=[C]C([C][C]C1([C])[O])=O 294.146723804 CNP0328304 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA DDRDXSPTMJUOJG 23.590926787106447 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0328304 0.315207021839469
0.1566995681475979 InChI=1S/C16H22O5/c1-8-13-12-10(9(2)17)5-6-11(12)15(3,19)7-16(13,20-4)21-14(8)18/h10-12,19H,5-7H2,1-4H3 1616.0;1256.0;1244.0 2 122.035:C([C])(=[C][C]([C])O[C])[C]=O;150.0283:C1([C])=[C][C]([C][C]([C])[O])OC1=O;167.0346:[C]1=[C]C(=O)OC1([C][C]([C])[O])O[C] 294.146723804 CNP0245868 C16H22O5 122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA NUXHYFPLSZEUAG 23.168753251936263 122.035_47.8;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0245868 0.3076498543417976
0.1522763751865453 InChI=1S/C16H22O5/c1-9-8-15(3)10(2)4-5-12-16(15,21-12)7-6-11(17)13(9)20-14(18)19/h8,10,12-13H,4-7H2,1-3H3,(H,18,19) 1256.0;1256.0;1592.0 2 122.035:[C][C]C([C](C([C])=[C])[O])=O;150.0283:[C][C]C([C](C([C])=[C])O[C]=O)=O;167.0346:C([C])(=[C][C][C])[C]([C]=O)OC(=O)[O] 294.14672380400003 CNP0184183 C16H22O5 122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA ZTDAXDJMADMJGU 22.514763789733017 122.035_47.8;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0184183 0.308344760898426
0.1492038354793946 InChI=1S/C16H22O5/c1-9-11(17)6-16-8-21-14(20)10(16)4-3-5-12(16)15(9,2)7-13(18)19/h4,9,11-12,17H,3,5-8H2,1-2H3,(H,18,19) 1492.0;1492.0;1144.0 2 121.0276:C1(=[C])C(=O)O[C][C]1[C][C];121.0385:C1(=[C])C(=O)O[C][C]1[C][C];122.035:[C]([C])=C1C(=O)O[C][C]1[C] 294.146723804 CNP0367438 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA BUXSYLUGTCIEAX 22.060474635185383 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0367438 0.31457012911022936
0.1457188221585941 InChI=1S/C16H22O5/c1-8-15(21-10(3)18)14(20)6-11-5-13(19)12(9(2)17)7-16(8,11)4/h5,8,14-15,19-20H,6-7H2,1-4H3 1592.0;1592.0;1144.0 2 121.0276:C([C])(C([C])=C([C]=[C])[O])=O;121.0385:C([C])(C([C])=C([C]=[C])[O])=O;122.035:C([C])([C]=C([C]=[C][C])[O])=O 294.14672380400003 CNP0136113 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA DQUXTQMGQIEXIK 21.54519935610304 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0136113 0.3086395134359763
0.1449917388211799 InChI=1S/C16H22O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,9,11-13H,5-8H2,1-3H3 1520.0;1520.0;1420.0 2 121.0276:[C]([C][C][C]=O)[C]1[C]([C])O1;121.0385:[C]([C][C][C]=O)[C]1[C]([C])O1;122.035:[C]([C][C][C]=O)[C]1[C]([C])O1 294.14672380400003 CNP0110622 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA LHKOMUOZSOOUEK 21.4376967341285 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0110622 0.309120274780362
0.1351299558926217 InChI=1S/C19H21NO2/c1-13(2)9-10-20-17-6-4-3-5-15(17)16-11-14(12-19(21)22)7-8-18(16)20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)/p-1 1673.0;2448.0;2448.0;2448.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];121.0276:[c][c]c([c][c])[C]C(=O)[O-];121.0385:[c][c]c([c][c])[C]C(=O)[O-];122.035:[c][c]c([c][c])[C]C(=O)[O-] 294.14995245991 CNP0274296 C19H20NO2- 91.0543:[C7H5+H]+H+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA HABBDZSFAWXNMA 19.979586683176034 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0274296 0.29443976572558533
0.1139446350056788 InChI=1S/C17H18N4O/c1-12-19-20-17(22-12)15-6-7-21(11-15)10-13-8-14-4-2-3-5-16(14)18-9-13/h2-5,8-9,15H,6-7,10-11H2,1H3 1325.0;1158.0;1158.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;121.0385:[C][C][C]([C])c1nn[c]o1;122.035:c1([C])nnc([C][C][N])o1 294.148061196 CNP0197426 C17H18N4O 91.0543:[C7H5+H]+H+;121.0385:[C6H7N2O-2H]+;122.035:[C5H6N3O-2H]+ UHFFFAOYSA LLYOKKLDAFZMLS 16.847239364067008 91.0543_68.4;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0197426 0.2831494980829047
0.0974379264661805 InChI=1S/C16H22O5/c1-10(17)20-14-16(6-7-19-14)9-11-8-12(21-18)4-5-13(11)15(16,2)3/h6-8,12-14,18H,4-5,9H2,1-3H3 1256.0;1616.0;1856.0 2 91.0543:[C]1[C][C][C]=C([C])[C]1;122.035:[C]=[C][C]([C])[C]OC([C])=O;150.0283:[C]1=[C][C]([C][C])[C](O1)OC([C])=O 294.146723804 CNP0432946 C16H22O5 91.0543:[C7H9-2H]+;122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA PXCWZNWKOPOIHV 14.40664644046023 91.0543_68.4;122.035_47.8;150.0283_65.2 3 10 763 763_CNP0432946 0.2863895639087647
0.0952130020179218 InChI=1S/C16H22O5/c1-6-9-5-10(17)16(4,20)12(9)7(2)11-8(3)15(19)21-14(11)13(6)18/h7-8,10-12,14,17,20H,5H2,1-4H3 1592.0;1492.0 2 122.035:C([C])(=C([C][C][O])[C])[C]=O;167.0346:C([C])(=[C][C][C][O])C([C]O[C]=O)=O 294.14672380400003 CNP0138737 C16H22O5 122.035:[C7H8O2-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA NZKGAZQLFGBKRV 14.077681107911577 122.035_47.8;167.0346_72.8 2 10 763 763_CNP0138737 0.29462554843025773
0.0905860263783056 InChI=1S/C16H22O5/c1-11-12(2)14(9-10-16(18)20-4)21-13(11)7-5-6-8-15(17)19-3/h9-10H,5-8H2,1-4H3 1803.0;2298.0;1772.0 2 91.0543:[C]=[C][c]c([C])[c][C];122.035:[C](=[C]c([c][C])o)[C]O[C];150.0283:[C](=[C]c([c][C])o[c])C(=O)O[C] 294.146723804 CNP0169189 C16H22O5 91.0543:[C7H8-H]+;122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA AFLMTSRLMDIJJL 13.393561437613482 91.0543_68.4;122.035_47.8;150.0283_65.2 3 10 763 763_CNP0169189 0.28312199062992727
0.0860844904861651 InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3 808.0;2021.0 2 91.0543:[C]([C][O])([C][N])[O];167.0346:[C]([C][O])O[C]([C][O])n1[c]n[c][c]1 294.144038436 CNP0172708 C12H18N6O3 91.0543:[C3H7NO2+H]+H+;167.0346:[C7H8N2O3-H]+ UHFFFAOYSA RYSMHWILUNYBFW 12.727988612029812 91.0543_68.4;167.0346_72.8 2 10 763 763_CNP0172708 0.2752231230544723
0.0786154232872438 InChI=1S/C16H22O5/c1-9-5-6-14(2)12(13(18)19)10-7-11(17)21-16(10,20-4)8-15(9,14)3/h7,9,12H,5-6,8H2,1-4H3,(H,18,19) 1056.0 2 167.0346:C1(=[C]C(=O)OC1([C])O[C])[C][C]=O 294.146723804 CNP0319799 C16H22O5 167.0346:[C8H6O4]+H+ UHFFFAOYSA FHINOWKIUBDLGU 11.623652607791817 167.0346_72.8 1 10 763 763_CNP0319799 0.2869126695467458
0.0648211242151451 InChI=1S/C16H22O5/c1-8-7-12(20-10(3)18)14-16(21-14)6-5-11(19)13(9(2)17)15(8,16)4/h8,12-14H,5-7H2,1-4H3 1592.0 2 167.0346:[C]([C][C]=O)[C]1[C]([C]OC([C])=O)O1 294.14672380400003 CNP0181461 C16H22O5 167.0346:[C8H9O4-2H]+ UHFFFAOYSA IKBJPCBQVRRWBQ 9.58410192323706 167.0346_72.8 1 10 763 763_CNP0181461 0.2817521199620958
0.0616472569807307 InChI=1S/C16H22O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-9,17H,1-6H3 2044.0;2132.0 2 91.0543:[C](=[C][c][c])[C]([C])[C];150.0283:[C]=[C][c]c(c([c]O[C])O[C])[O] 294.14672380400003 CNP0114378 C16H22O5 91.0543:[C7H8-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA UBNAMJCLZOWSTQ 9.11483102684703 91.0543_68.4;150.0283_65.2 2 10 763 763_CNP0114378 0.274060410929871
0.0603112253116367 InChI=1S/C16H22O5/c1-7-8-6-11-14(2,9-5-10(9)15(11,3)20-4)13(18)16(8,19)21-12(7)17/h9-11,13,18-19H,5-6H2,1-4H3 1856.0 2 167.0346:[C]1[C][C][C]([C])[C](C1([O])O[C]=O)[O] 294.146723804 CNP0272398 C16H22O5 167.0346:[C8H9O4-2H]+ UHFFFAOYSA ZLXLBWKCFVYRKD 8.9172925878843 167.0346_72.8 1 10 763 763_CNP0272398 0.28203545000443114
0.050824398086793 InChI=1S/C17H18N4O/c1-2-6-16-15(5-1)20-17-12-22-11-14(21(16)17)10-19-9-13-4-3-7-18-8-13/h1-8,14,19H,9-12H2 1572.0 2 121.0385:[C]1[C]O[C]c2n[c][c]n12 294.148061196 CNP0423225 C17H18N4O 121.0385:[C6H5N2O]+ UHFFFAOYSA VMTOOBGTQBAGBS 7.514621465592982 121.0385_130.3 1 10 763 763_CNP0423225 0.2673589990141927
0.0418082639685017 InChI=1S/C16H22O5/c1-16(14(19)10-21-15(16)20)13(18)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,12-14,17-19H,7-10H2,1H3 348.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 294.14672380400003 CNP0280823 C16H22O5 91.0543:[C7H7]+ UHFFFAOYSA NRMJYZZFEFPLMR 6.181544488148507 91.0543_68.4 1 10 763 763_CNP0280823 0.2854421141969874
0.0292638088214162 InChI=1S/C16H22O5/c1-9-10-5-6-15(3,19)16(20-4)8-7-14(2,18)12(16)11(10)21-13(9)17/h7-8,10-12,18-19H,1,5-6H2,2-4H3 1492.0 2 122.035:[C](=[C])C(=O)O[C]([C][C])[C] 294.14672380400003 CNP0194187 C16H22O5 122.035:[C7H7O2-H]+ UHFFFAOYSA IBNRBFJYRCIDJG 4.326788987424669 122.035_47.8 1 10 763 763_CNP0194187 0.2751522163541149
0.0281398021452238 InChI=1S/C17H18N4O/c1-22-13-8-6-12(7-9-13)10-11-19-17-20-15-5-3-2-4-14(15)16(18)21-17/h2-9H,10-11H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c]c([c][c][c]1)[C] 294.148061196 CNP0111576 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA UWNXTXSGQUZQGX 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0111576 0.2615180468263059
0.0281398021452238 InChI=1S/C17H18N4O/c1-22-15-9-5-2-6-12(15)10-11-19-17-20-14-8-4-3-7-13(14)16(18)21-17/h2-9H,10-11H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c][c]c([C])[c][c]1 294.148061196 CNP0398479 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA UYRMINVREFMAIY 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0398479 0.2616265304431855
0.0281398021452238 InChI=1S/C17H18N4O/c1-22-13-6-4-5-12(11-13)9-10-19-17-20-15-8-3-2-7-14(15)16(18)21-17/h2-8,11H,9-10H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c][c][c][c]c1[C] 294.148061196 CNP0422806 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA YNXIUGOZHWITDT 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0422806 0.2613905722151818
0.0210927415962133 InChI=1S/C16H22O5/c1-7-4-12(18)14-10(6-20-3)16(19)21-15(14)13-8(2)11(17)5-9(7)13/h9-15,17-18H,1-2,4-6H2,3H3 1492.0 2 91.0543:C(=[C])([C])[C][C][C]=[C] 294.146723804 CNP0215743 C16H22O5 91.0543:[C7H8-H]+ UHFFFAOYSA OHBOIBZOQYLSCA 3.1186590443517512 91.0543_68.4 1 10 763 763_CNP0215743 0.2722149624816048
0.0 InChI=1S/C16H22O5/c1-9(14(18)19)12-8-15(3)10(2)13(17)6-5-11(15)7-16(12,20)21-4/h5-6,10-11,20H,7-8H2,1-4H3,(H,18,19) 2 294.14672380400003 CNP0179836 C16H22O5 UHFFFAOYSA UHHGRWMKYDCKAJ 0.0 0 10 763 763_CNP0179836 0.2693984004899309
0.0 InChI=1S/C16H22O5/c1-7-4-12-14(10(6-20-3)16(19)21-12)15(18)9-5-11(17)8(2)13(7)9/h7,9-10,12,14-15,18H,4-6H2,1-3H3 2 294.14672380400003 CNP0299797 C16H22O5 UHFFFAOYSA BTQVKYAQRLHKAN 0.0 0 10 763 763_CNP0299797 0.26762150372421273
1.0 InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29) 1160.0;448.0;796.0;448.0;796.0;1044.0;1572.0;796.0;796.0;612.0;708.0;1651.0;796.0;696.0;696.0;796.0;908.0;348.0;896.0;908.0;1168.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C][C][C]=[C])=[C][C];95.0847:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];111.1173:[C]([C][C][C][C])=C([C])[C];121.0289:[c]1[c]c([c][c][c]1)C([O])=O;123.0457:[c]1[c]c([c][c]c1[O])[C][O];149.0233:[c]1[c]c([c][c]c1O[C])C([O])=O;150.0264:[c]1[c]c([c][c]c1O[C])C([O])=O;151.028:[c]1[c]c([c][c]c1O[C])C([O])=O;163.1504:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C];169.0371:[C]1[C]=[C][C]Oc2[c][c]c([c]c12)[C]=O;219.2112:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C])=C([C])[C];313.166:[C]([C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)C([O])=O)=[C];333.1712:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)[C]=O;339.2191:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]c1[c]c([c][c][c]1)C([O])=O)[C];349.1888:[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)C([O])=O;349.2647:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c][c][c][c]c2O[C]1)=[C][C];367.2699:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C][c][c]c([c][c])C([O])=O)=C([C])[C] 408.266445012 CNP0170391 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H9]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H14]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H4O2+2H]+H+;149.0233:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.028:[C8H6O3]+H+;163.1504:[C12H20-H]+;169.0371:[C11H7O2-2H]+;219.2112:[C16H27]+;313.166:[C20H22O3+2H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA URXNJUNXUWLMAY 94.8392188475697 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;149.0233_999.0;150.0264_97.1;151.028_8.4;163.1504_6.3;169.0371_6.9;219.2112_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 21 40 1535 1535_CNP0170391 1.0
0.9324909565600344 InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27) 1201.0;348.0;1070.0;348.0;970.0;796.0;348.0;1158.0;1058.0;1225.0;1266.0;1256.0;1156.0;1201.0;1113.0;1013.0;1156.0;1013.0;708.0;1113.0;1113.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];111.1173:[C]([C])[C][C][C][C][C][C];113.1323:[C]([C])[C][C][C][C][C][C];150.0264:[C]([C])[C]1C(=[C][C]=O)OC([N]1)=O;151.028:[C]([C])[C]1C(=[C][C]=O)OC([N]1)=O;153.0736:[C]1[C][C]N([C]1[C]=[C][C]=O)[C]=O;167.0339:[C]([C])[C]1C(=[C]C([N])=O)OC([N]1)=O;168.0376:[C]([C])([C]C(=NC([C]=[C][O])=O)[O])[O];169.0371:[C]([C])([C]C(=NC([C]=[C][O])=O)[O])[O];201.0751:[C]([C])([C]C(=NC([C]=[C]O[C]=O)=O)[O])[O];225.1111:[C]1[C][C][N][C]1[C]=[C]C(N=C([C][C]([C])[O])[O])=O;237.1122:[C]([C])[C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];265.169:[C]([C])[C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C])=O)[O])[O];279.1581:[C]([C])[C][C][C][C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];333.1712:[C]([C])[C][C][C][C][C][C][C]C(=NC([C]=C1[C]2[C][C][C]N2C(=O)O1)=O)[O];339.2191:[C]([C])[C][C][C][C][C][C][C]([C]C(=NC([C]=C([C]1[C][C][C][N]1)[O])=O)[O])[O];348.229:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];349.1888:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=C1[C][N]C(=O)O1)=O)[O])[O];349.2647:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C][C][C][C][C])=O)[O])[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=C([C][C][C][C])[O])=O)[O])[O] 408.262422252 CNP0262725 C22H36N2O5 57.0699:[C4H9]+;71.0854:[C5H11]+;111.1173:[C8H16-H]+;113.1323:[C8H17]+;150.0264:[C7H6NO3-2H]+;151.028:[C7H6NO3-H]+;153.0736:[C8H8NO2+2H]+H+;167.0339:[C7H6N2O3]+H+;168.0376:[C7H8NO4-2H]+;169.0371:[C7H8NO4-H]+;201.0751:[C8H8NO5+2H]+H+;225.1111:[C11H15N2O3+H]+H+;237.1122:[C12H17N2O3]+;265.169:[C15H24NO3-H]+;279.1581:[C15H23N2O3]+;333.1712:[C18H25N2O4]+;339.2191:[C18H29N2O4+H]+H+;348.229:[C20H33N2O3-H]+;349.1888:[C18H27N2O5-2H]+;349.2647:[C21H36NO3-H]+;367.2699:[C21H36NO4]+H+ UHFFFAOYSA BKTRZTWFZZFTDL 88.43671390257671 57.0699_12.4;71.0854_29.5;111.1173_5.8;113.1323_33.8;150.0264_97.1;151.028_8.4;153.0736_14.1;167.0339_197.0;168.0376_12.1;169.0371_6.9;201.0751_7.2;225.1111_8.4;237.1122_6.1;265.169_6.9;279.1581_11.5;333.1712_8.4;339.2191_6.3;348.229_6.1;349.1888_19.7;349.2647_6.5;367.2699_6.3 21 40 1535 1535_CNP0262725 0.9276243256763667
0.9037431849265896 InChI=1S/C27H36O3/c1-19(10-12-23-20(2)9-7-15-26(23,3)4)8-6-16-27(5)17-14-21-18-22(25(28)29)11-13-24(21)30-27/h6,8,11,13,16,18H,7,9-10,12,14-15,17H2,1-5H3,(H,28,29) 1244.0;696.0;696.0;696.0;696.0;796.0;1616.0;696.0;796.0;896.0;1060.0;708.0;1651.0;808.0;708.0;708.0;960.0;448.0;1156.0;1616.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]([C]=[C])=C([C])[C];93.0703:[C]([C]=[C])=C([C])[C][C];95.0847:[C]([C]=[C])=C([C])[C][C];107.0855:[C]1[C][C]C([C])([C])[C]=[C]1;111.1173:[C]1[C][C]C([C])([C])[C]=[C]1;113.1323:[C]([C][C][C]([C])[C])[C][C];121.0289:[c]1[c]c([c][c][c]1)C([O])=O;123.0457:[c]1[c]c([c][c]c1[O])[C][O];149.0233:[c]1[c]c([c]c([C])c1[O])C([O])=O;150.0264:[c]1[c]c([c]c([C])c1[O])C([O])=O;151.028:[c]1[c]c([c]c([C])c1[O])C([O])=O;163.1504:[C]1[C][C]C([C])([C])C([C][C][C])=C1[C];219.2112:[C]([C]=[C])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];333.1712:[C]([C]=[C]C1([C])[C][C]c2[c]c([c][c]c2O1)[C]=O)=C([C])[C][C][C]=C([C])[C][C];339.2191:[C]([C]=[C][C]([C])[C][C]c1[c]c([c][c][c]1)C([O])=O)=C([C])[C][C][C]=C([C])[C][C];349.1888:[C]([C]=[C]C1([C])[C][C]c2[c]c([c][c]c2O1)C([O])=O)=[C][C][C]C(=[C][C])[C]([C])[C];349.2647:[C]([C]=[C]C1([C])[C][C]c2[c][c][c][c]c2O1)=C([C])[C][C]C3=C([C])[C][C][C][C]3[C];367.2699:[C]([C]=[C][C]([C])[C][C]c1[c]c([c][c][c]1)C([O])=O)=C([C])[C][C]C(=C([C])[C])[C]([C])[C] 408.266445012 CNP0265961 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;113.1323:[C8H15+H]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H4O2+2H]+H+;149.0233:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.028:[C8H6O3]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;333.1712:[C23H26O2-H]+;339.2191:[C23H28O2+2H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA LETDMCNTDMLJHX 85.71029769725249 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;149.0233_999.0;150.0264_97.1;151.028_8.4;163.1504_6.3;219.2112_6.3;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 20 40 1535 1535_CNP0265961 0.9403864668906304
0.6096233654887937 InChI=1S/C27H36O3/c1-20(2)9-6-12-23(19-28)13-7-10-21(3)11-8-15-27(5)16-14-24-18-25(29)17-22(4)26(24)30-27/h9,11,13-14,16-19,29H,6-8,10,12,15H2,1-5H3 1160.0;448.0;1672.0;448.0;796.0;896.0;1160.0;796.0;796.0;896.0;808.0;708.0;960.0;1191.0;1072.0;896.0;908.0;1060.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C][C])=C([C])[C];93.0703:[C]([C][C])C([C])=[C][C];95.0847:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C][C]=[C])=C([C])[C];111.1173:[C]([C][C][C]=[C])=C([C])[C];121.0289:c1([C])[c]c([c][c]c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C][C]=[C][C][C][C][C])=C([C])[C];219.2112:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C])[C])=C([C])[C];265.169:[C]([C][C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;313.166:[C]([C][C]=[C][C]=O)[C]=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];333.1712:[C]([C][C]=C([C][C])[C]=O)C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;339.2191:[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];349.1888:[C][C][C]C(=[C][C][C][C]=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])[C]=O;349.2647:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c(c([C])[c])O1)=C([C])[C];367.2699:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])=[C][C] 408.266445012 CNP0255468 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;265.169:[C19H22O-H]+;313.166:[C20H22O3+2H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA PFYWXIXLDAWXHZ 57.81620377418368 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;265.169_6.9;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 18 40 1535 1535_CNP0255468 0.7938513291124658
0.5655015596034069 InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30) 796.0;796.0;1508.0;896.0;1308.0;1144.0;1244.0;1044.0;1408.0;1508.0;1439.0;696.0;1656.0;696.0 2 57.0699:[C]([C])[C][C];81.0699:[C]([C])[C]([C]=[C])[C];93.0703:[C]([C])[C]=[C][C][C][C];95.0847:[C]([C])[C]=[C][C][C][C];107.0855:[C]([C])[C]=[C][C]([C][C])[C];111.1173:[C]([C])[C]=[C][C]([C][C])[C];163.1504:[C]([C])C(=[C])[C]1[C]([C])[C][C]([C][C])[C]1;265.169:[C]([C])C(=[C])[C]1[C]([C])C([C]([C][C])[C]1[C]([C][C])C(=O)[O])=O;313.166:[C]([C])[C]([C]C([C][C])(C(=O)[O])[C]([C][C])[C]=[C]c([c][c])[c][c][c])[C]=O;339.2191:[C]([C])C1=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C][C]1[C][C])C(=O)[O];349.1888:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=[C][C]3[C]([C])C([C][C]3C1([C][C])C(=O)[O])=O;349.2647:[C]([C])[C]1[C]2[C]([C]([C])C1=O)C([C])=[C]C([C][C])([C]=[C]c3[c][c][c][c][c]3)[C]2[C][C];362.2011:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=C([C])[C]3[C]([C])C([C][C]3C1([C][C])C(=O)[O])=O;367.2699:[C]([C])[C][C]1[C]([C][C])C([C])=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C1([C][C])C(=O)[O] 408.266445012 CNP0420507 C27H36O3 57.0699:[C4H6+2H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;163.1504:[C12H18]+H+;265.169:[C16H24O3]+H+;313.166:[C20H25O3]+;339.2191:[C23H30O2]+H+;349.1888:[C23H26O3-H]+;349.2647:[C25H31O+H]+H+;362.2011:[C24H28O3-2H]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA ALLQJQBDLUMIQH 53.63172616986948 57.0699_12.4;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;362.2011_6.5;367.2699_6.3 14 40 1535 1535_CNP0420507 0.7588878110167574
0.5652604393982845 InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30) 796.0;796.0;1508.0;896.0;1308.0;1144.0;1244.0;1044.0;1408.0;1508.0;1439.0;696.0;1672.0;696.0 2 57.0699:[C]([C])[C][C];81.0699:[C]([C])[C]([C]=[C])[C];93.0703:[C]([C])[C]=[C][C][C][C];95.0847:[C]([C])[C]=[C][C][C][C];107.0855:[C]([C])[C]=[C][C]([C][C])[C];111.1173:[C]([C])[C]=[C][C]([C][C])[C];163.1504:[C]([C])C(=[C])[C]1[C]([C][C])[C][C]([C])[C]1;265.169:[C]([C])C(=[C])[C]1[C]([C][C])C([C]([C])[C]1[C]([C][C])C(=O)[O])=O;313.166:[C]([C])[C]1[C]2[C]=[C]C([C][C])([C]=[C][c])C([C][C])([C]2[C]([C])C1=O)C(=O)[O];339.2191:[C]([C])C1=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C]([C][C])[C]1)C(=O)[O];349.1888:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=[C][C]3[C]C([C]([C])[C]3C1([C][C])C(=O)[O])=O;349.2647:[C]([C])[C]1[C]2C([C])=[C]C([C][C])([C]=[C]c3[c][c][c][c][c]3)[C]([C][C])[C]2[C]([C])C1=O;362.2011:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=C([C])[C]3[C]C([C]([C])[C]3C1([C][C])C(=O)[O])=O;367.2699:[C]([C])[C][C]1C([C])=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C]1[C][C])C(=O)[O] 408.266445012 CNP0324606 C27H36O3 57.0699:[C4H6+2H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;163.1504:[C12H18]+H+;265.169:[C16H24O3]+H+;313.166:[C20H26O3-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H26O3-H]+;349.2647:[C25H31O+H]+H+;362.2011:[C24H28O3-2H]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA IJBZGABOCOJLTC 53.60885851796731 57.0699_12.4;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;362.2011_6.5;367.2699_6.3 14 40 1535 1535_CNP0324606 0.7587714047176449
0.562983921242385 InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3 1160.0;448.0;2044.0;896.0;796.0;1144.0;1244.0;1044.0;1044.0;1156.0;808.0;708.0;1044.0;1520.0;1044.0;908.0;796.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C][C])=C([C])[C];93.0703:C([C])([C])=[C][C][C][C];95.0847:C([C])([C])=[C][C][C][C];107.0855:C([C])(=[C])[C][C][C]=[C][C];111.1173:[C]([C][C][C][C])=C([C])[C];121.0289:c1([C])[c]c([c][c]c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C])=C([C])[C][C][C][C]=C([C])[C];265.169:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C];313.166:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C][C][C]=O;333.1712:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C][C]3[C]=C([C])C([C]3)=O;339.2191:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C][C][C]=C([C])[C];349.1888:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=[C][C][C]3[C]=C([C])C([C]3[C])=O;349.2647:[C]([C][C][C]([C])[C][C]c([c])[c][c][C])=C([C])[C][C]1[C]=C([C])C([C]1[C]=C([C])[C])=O;367.2699:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C]([C]=[C][C])[C][C]=[C][C] 408.266445012 CNP0205687 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H11]+;111.1173:[C8H13+H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H19]+;265.169:[C19H23O-2H]+;313.166:[C20H25O3]+;333.1712:[C23H27O2-2H]+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA NDNRSEWGNFSFQF 53.392955314369495 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 17 40 1535 1535_CNP0205687 0.7741193718756972
0.5568971634334093 InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3 1244.0;360.0;696.0;460.0;1392.0;460.0;1156.0;1392.0;1156.0;1592.0;796.0;1592.0;1903.0;808.0;808.0 2 57.0699:[C]([C][C])[C];71.0854:[C]1[C][C][C][C]1;81.0699:[C][C]=[C][C][C][C];93.0703:[C]1[C][C]=[C]C(=[C])[C]1;95.0847:[C]1[C][C][C][C][C]1[C];107.0855:[C][C]=C1[C]=[C][C][C][C]1;111.1173:[C]1[C][C][C]([C])[C][C]1[C];123.0457:C(#[C])[C]([C][C])OC([C])=O;163.1504:[C]1[C]=[C][C]([C])[C]2[C][C][C]([C])[C][C]12;265.169:C(#[C])C1([C][C][C]2[C]3[C][C]=C([C])[C][C]3[C][C]C21[C])O[C][C];313.166:[C]1[C]=C2[C]=C([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)[O];339.2191:[C]1[C][C][C]([C]1)OC=2[C][C][C]3C(=[C][C][C]4[C]3[C][C]C5([C])[C]4[C][C][C]5[O])[C]2;349.1888:C(#[C])C1([C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C][C])O[C]=O;349.2647:C(#[C])[C]1[C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C]5[C][C][C][C]5;367.2699:C(#[C])C1([C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C]5[C][C][C][C]5)[O] 408.266445012 CNP0170168 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H7+H]+H+;95.0847:[C7H10]+H+;107.0855:[C8H9+H]+H+;111.1173:[C8H12+2H]+H+;123.0457:[C7H8O2-H]+;163.1504:[C12H16+2H]+H+;265.169:[C19H23O-2H]+;313.166:[C20H26O3-H]+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA FLGJKPPXEKYCBY 52.81569195845189 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 15 40 1535 1535_CNP0170168 0.7493325246948834
0.5515543401697259 InChI=1S/C23H32N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h4-6,11,15-16,19-21H,1-3,7-10,12-14,24H2,(H,25,30) 1001.0;696.0;696.0;1058.0;1527.0;2077.0;1058.0;1158.0;1058.0;1156.0;1514.0;1684.0 2 57.0699:[C][C][C][C];71.0854:[C]([C][C][C])[C];123.0457:[C]1[C][C][C]([C][N]1)C(=[N])[O];225.1111:[c]([c][c])c([c])-c1[c]n([C][C]2[C][C][C][C][N]2)nn1;237.1122:[c]1[c][c][c][c]c1-c2[c]n([C][C]3[C][C][C][C][N]3)nn2;313.166:[c]1[c][c]c([c]c1-c2[c]n([C][C]3[C][C]([C])[C]([C][N]3)C(=[N])[O])nn2)[N];333.1712:[c]1[c][c]c([c]c1-c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4[C]=N[C][C])nn2)[N];339.2191:[c]1[c][c]c([c]c1-c([c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(=N[C][C])[O])[n])[N];348.229:[C]1[C][C][C][C]([C]1)N=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c(-c([c][c])[c])nn4;349.1888:[c]1[c][c][c][c]c1-c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4C(=N[C][C][C])[O])nn2;362.2011:[C]1[C][C][C][C]([C]1)N=C([C]2[C][N][C]([C][C]2)[C]n3[c]c(-c4[c][c][c][c][c]4)nn3)[O];367.2699:[C]1[C][C][C][C]([C]1)N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c]-c4[c][c][c][c][c]4)[O] 408.263759644 CNP0011527 C23H32N6O 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;123.0457:[C6H9N2O-2H]+;225.1111:[C13H15N4-2H]+;237.1122:[C14H14N4-H]+;313.166:[C16H19N6O+H]+H+;333.1712:[C19H22N6-H]+;339.2191:[C19H24N5O]+H+;348.229:[C21H27N5-H]+;349.1888:[C20H23N5O]+;362.2011:[C21H25N5O-H]+;367.2699:[C23H30N3O+2H]+H+ UHFFFAOYSA RWWZVIDGDOHDGO 52.30898277368354 57.0699_12.4;71.0854_29.5;123.0457_8.0;225.1111_8.4;237.1122_6.1;313.166_10.0;333.1712_8.4;339.2191_6.3;348.229_6.1;349.1888_19.7;362.2011_6.5;367.2699_6.3 12 40 1535 1535_CNP0011527 0.7415429625635235
0.5443352496337287 InChI=1S/C27H36O3/c1-18(2)22-10-9-20-11-12-24-23(13-14-29-26(24)25(20)16-22)15-19(3)17-30-27(28)21-7-5-4-6-8-21/h4-9,13,18-19,22,24-26H,10-12,14-17H2,1-3H3 796.0;696.0;1715.0;696.0;1056.0;1072.0;1044.0;1068.0;1044.0;1404.0;360.0;460.0;1156.0;1060.0;1256.0;1392.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])([C])[C][C];81.0699:[C][C]=[C][C][C][C];93.0703:[C]1[C]=C([C])[C][C][C]1;95.0847:[C][C]=[C][C][C]([C])[C];107.0855:[C]1[C]=[C][C][C][C]1[C][C];111.1173:[C]([C])([C])[C]([C])[C][C][C];121.0289:[c]1[c][c][c]c([c]1)C(=O)[O];123.0457:[c]1[c][c][c]c([c]1)C(=O)[O];163.1504:[C]1[C]=C2[C][C][C][C][C]2[C][C]1[C][C];313.166:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C2=[C][C]O[C]3[C]2[C][C][C][C]3;333.1712:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C(=[C])[C]2[C][C]C3=[C][C][C][C][C]3[C]2;339.2191:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C(=[C])[C][C][C][C]=[C][C][C][C]([C])[C];349.1888:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]C2=[C][C]O[C]3[C]2[C][C]C4=[C][C][C][C][C]43;349.2647:[c]1[c][c][c]c([c]1)[C]O[C][C]([C])[C][C][C]2[C][C]C3=[C][C][C]([C][C]3[C]2)[C]([C])[C];367.2699:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C][C][C]2[C][C]C3=[C][C][C]([C][C]3[C]2)[C]([C])[C] 408.266445012 CNP0430124 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H9]+;93.0703:[C7H9]+;95.0847:[C7H11]+;107.0855:[C8H11]+;111.1173:[C8H14]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H17+H]+H+;313.166:[C20H23O3+H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H26O3-H]+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA IWMZTXVGHIRXOG 51.62432986645968 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0430124 0.8149689145038228
0.5296203300769107 InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 1160.0;448.0;1244.0;448.0;796.0;896.0;1044.0;796.0;796.0;896.0;348.0;448.0;960.0;1191.0;896.0;796.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C]=C([C])[C])[C]=[C];95.0847:[C]([C][C])=C([C])[C][C];107.0855:[C]([C][C][C]=[C])=C([C])[C];111.1173:[C]([C][C][C]=[C])=C([C])[C];121.0289:C1([C])=[C]C([C]=[C]C1=O)=O;123.0457:C1([C])=[C]C([C]=[C]C1=O)=O;163.1504:[C]([C][C][C]=[C][C][C][C][C])=C([C])[C];219.2112:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C])[C])=C([C])[C];313.166:[C]([C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)=[C][C][C][C]=[C][C]=O;339.2191:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C][C]=O)[C]=O)=C([C])[C];349.1888:[C][C][C]C(=[C][C][C][C]=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)[C]=O;349.2647:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C(C([C])=[C])=O)=C([C])[C];367.2699:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)=[C][C] 408.266445012 CNP0398528 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H9]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;313.166:[C20H22O3+2H]+H+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H35O-2H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA LBHIBZMBLXNKLE 50.22877839028623 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0398528 0.7263675664067734
0.5288827387186061 InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3 1244.0;1639.0;1256.0;1592.0;1392.0;1144.0;1392.0;1592.0;1392.0;1392.0;1592.0;2020.0;1920.0;1592.0;1592.0;2020.0;1244.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C][C][C];81.0699:[C](=[C])[C]([C][C])[C];93.0703:[C]1=[C][C][C][C][C]1[C];95.0847:[C]1=[C][C][C][C][C]1[C];107.0855:[C]1=[C][C][C][C]C1([C])[C];111.1173:[C][C][C]([C]([C])[C])[C][C];113.1323:[C][C][C]([C]([C])[C])[C][C];121.0289:[c]([c])c([c])[C]([C][C]=O)[O];123.0457:[c]([c])c([c])[C]([C][C]=O)[O];163.1504:[C]1=[C][C][C][C]2C([C])([C])[C][C][C][C]12;219.2112:[C]1=[C][C][C][C]2C([C])([C])[C]([C][C]C12[C])[C]([C])[C];313.166:[C]1=[C][C]2[C][C]3C([C])([C][C]([C]([c][c])[O])[C]=O)[C][C][C]C13[C]C2([C])[O];333.1712:[c]1[c][c][c]c([c]1)[C]([C]2[C]C3([C])[C]([C][C][C]4[C]=[C][C][C][C]34)[C]([C])C2=O)[O];339.2191:[c]1[c][c][c]c([c]1)[C]([C][C]C2([C])[C][C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[O];349.1888:[c]1[c][c][c]c([c]1)[C]([C]([C][C]2[C][C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[C]=O)[O];349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C]C3([C])[C]([C][C]C4([C]=[C][C][C][C]34)[C])C([C])([C])C2=O;367.2699:[c]1[c][c][c]c([c]1)[C]([C][C]C2([C])[C]([C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[C][C])[O] 408.266445012 CNP0312375 C27H36O3 57.0699:[C4H6+2H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H16+2H]+H+;219.2112:[C16H24+2H]+H+;313.166:[C20H26O3-H]+;333.1712:[C23H27O2-2H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H30O+2H]+H+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA RLGBUTVIBWFTRW 50.15882580203591 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 18 40 1535 1535_CNP0312375 0.7553783506384011
0.508422722196332 InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3 1244.0;696.0;1060.0;896.0;360.0;1639.0;1256.0;1056.0;1256.0;1156.0;1144.0;1324.0;1056.0;1420.0;708.0;908.0 2 57.0699:[C][C][C][C];71.0854:[C]([C][C][C])[C];81.0699:[C]1[C][C][C][C]=[C]1;93.0703:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1[C][C]C([C])([C][C])[C]1;111.1173:[C]1[C][C]C([C])([C][C])[C]1;121.0289:[c]1[c]c([c][c][c]1)O[C]=O;123.0457:[C]([C])C(=O)Oc([c][c])[c];163.1504:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C][C]2;265.169:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13;313.166:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)OC([C])=O;339.2191:[C]1[C][C][C]C(=[C]1)O[C]2[C][C][C]3[C]4[C][C]c5[c]c([c][c]c5[C]4[C][C][C]32)[O];349.1888:[C]([C])=[C]O[C]1[C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])OC([C])=O;362.2011:[C]1[C][C][C]C(=[C]1)O[C]2[C][C][C]3[C]4[C][C]c5[c]c([c][c]c5[C]4[C][C][C]32)O[C]=O;367.2699:[C]([C])[C]Oc1[c][c]c2c([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC(=[C][C])[C])[c]1 408.266445012 CNP0074479 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;121.0289:[C7H3O2+H]+H+;123.0457:[C7H8O2-H]+;163.1504:[C12H19]+;265.169:[C19H22O-H]+;313.166:[C20H24O3]+H+;339.2191:[C23H28O2+2H]+H+;349.1888:[C23H27O3-2H]+;362.2011:[C24H28O3-2H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA VYAXJSIVAVEVHF 48.21841381745506 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;362.2011_6.5;367.2699_6.3 16 40 1535 1535_CNP0074479 0.7569472207393062
0.498021251313859 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3 1244.0;696.0;972.0;1256.0;1060.0;612.0;696.0;896.0;696.0;1244.0;696.0;1156.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];123.0457:C(=[C])=[C]C([C])([C][C][O])[O];265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C])[C]=C([C])[C]=[C][C]=O;333.1712:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C][C])[O])[C]=C([C])[C]=[C][C]=O;339.2191:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])[O])[C]=[C][C];349.1888:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=[C]C([C])([C][C]([C])[O])[O])[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=C([C])[C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])[O])[C]=C([C])[C] 408.266445012 CNP0107512 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;123.0457:[C7H9O2-2H]+;265.169:[C19H20O]+H+;333.1712:[C23H26O2-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA DTXLMVIHOKFQAR 47.231946444095584 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;123.0457_8.0;265.169_6.9;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0107512 0.716073053117286
0.4891129602542725 InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3 1244.0;1156.0;1539.0;1156.0;1439.0;696.0;1539.0;1439.0;1256.0;1156.0;360.0;460.0;1056.0;1392.0;1392.0;1144.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])([C])[C][C];81.0699:[C]1[C][C][C]([C])[C]1;93.0703:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1([C])[C][C]([C])[C][C][C]1;111.1173:[C]1([C])[C][C]([C])[C][C][C]1;121.0289:[c]1[c][c][c]c([c]1)C(=O)[O];123.0457:[c]1[c][c][c]c([c]1)C(=O)[O];163.1504:[C]1[C][C]2[C][C][C]([C])[C]C2([C])[C][C]1;219.2112:[C]1[C][C]([C])C([C])([C])[C]2[C][C][C]([C])[C]([C][C])[C]12;313.166:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C][C][C][C]2[C][C]C(C2([C])[C])=O;339.2191:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C][C]4[C][C]([C])[C][C][C]4C3([C])[C][C]2;349.1888:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C][C][C]3[C]4[C][C]C([C]4[C][C][C]3[C]2[C])=O;349.2647:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]3[C][C][C]4[C]([C])[C]([C])[C][C][C]4C3([C])[C][C]2[C];367.2699:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C][C]4[C]([C])[C]([C])[C][C][C]4C3([C])[C][C]2[C] 408.266445012 CNP0386785 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H19]+;219.2112:[C16H26]+H+;313.166:[C20H24O3]+H+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA FODHMRRHZAVFBM 46.38709107873761 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0386785 0.9123565311527798
0.4888873854680809 InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3 1244.0;1492.0;1539.0;1492.0;1492.0;696.0;1492.0;1392.0;1592.0;696.0;1656.0;1492.0;1439.0;1392.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C][C][C][C]([C])[C];95.0847:[C]([C])[C]([C])[C][C][C];111.1173:[C][C][C]([C]([C])[C])[C][C];113.1323:[C][C][C]([C]([C])[C])[C][C];121.0289:C1([C])=[C]C([C]=[C]C1=O)=O;123.0457:C([C])(=[C][C]=O)C([C][C])=O;163.1504:[C]1[C][C]C([C])([C][C])[C]([C][C])[C]1[C];219.2112:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]([C][C])[C]1[C];313.166:[C]([C][C]C([C])([C])[C]=O)[C]([C])[C]1[C]C2=C(C([C]=C([C])C2=O)=O)[C]1[C];339.2191:[C]1[C][C]C([C])([C][C])[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=C([C])C4=O)=O)C12[C];349.1888:[C]1[C][C]C([C])([C][C][C]=O)[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=[C]C4=O)=O)C12[C];349.2647:[C]1[C][C]([C]([C])[C])C([C])([C])[C]2[C][C]C3([C])[C]([C]C4=C3[C][C]=C([C])C4=O)C12[C];367.2699:[C]1[C][C]([C]([C])[C])C([C])([C])[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=C([C])C4=O)=O)C12[C] 408.266445012 CNP0249061 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;95.0847:[C7H12-H]+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H6O2]+H+;163.1504:[C12H20-H]+;219.2112:[C16H26]+H+;313.166:[C20H24O3]+H+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA LHXQBDMMENBRBK 46.36569774222349 57.0699_12.4;71.0854_29.5;81.0699_12.1;95.0847_11.5;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 15 40 1535 1535_CNP0249061 0.7079287266016204
0.4866656075272419 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3 1244.0;696.0;972.0;1256.0;1060.0;612.0;696.0;896.0;696.0;1244.0;1244.0;1156.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];123.0457:[C](=[C])[C]1C([C])([C][C][O])O1;265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]1C([C])([C])O1)[C]=[C][C];333.1712:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]1C([C])([C][C])O1)[C]=C([C])[C]=[C][C]=O;339.2191:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])[C]=[C][C];349.1888:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]1C([C])([C][C]([C])[O])O1)[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C][C]C1([C])O2)[C]=C([C])[C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])[C]=C([C])[C] 408.266445012 CNP0232440 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;123.0457:[C7H9O2-2H]+;265.169:[C19H23O-2H]+;333.1712:[C23H26O2-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA QZOYIQGWDBXSHB 46.15498605786156 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;123.0457_8.0;265.169_6.9;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0232440 0.7188599648460658
0.4651185630101081 InChI=1S/C22H36N2O5/c1-15-8-9-16(2)24(15)14-19(25)23-11-10-17-12-18(28-22(6,7)27-17)13-20(26)29-21(3,4)5/h8-9,17-18H,10-14H2,1-7H3,(H,23,25) 1268.0;360.0;1226.0;1784.0;908.0;696.0;1630.0;1574.0;820.0;1685.0 2 57.0699:[C]([C])([C])[C];81.0699:[c]([c][c][C])[c][C];123.0457:[c]([c])c([C])n[C]C(=[N])[O];225.1111:[C]([C][C]1[C][C]([C][C]=O)OC([C])([C])O1)N=[C][O];279.1581:[c]1[c][c]n([C]C(=N[C][C][C]2[C][C]OC([C])([C])O2)[O])c1[C];313.166:[C]([C][C]1[C][C]([C]C(=O)O[C]([C])[C])OC([C])([C])O1)N=C([C][n])[O];333.1712:[c]1[c]c([C])n([C][C]=N[C][C][C]2[C][C]([C]C(=O)[O])OC([C])([C])O2)c1[C];339.2191:[C]([C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1)N=[C][C]n[c][C];349.1888:[c]1[c][c]n([C]C(=N[C][C][C]([C][C]([C]C(=O)OC([C])([C])[C])[O])[O])[O])c1[C];367.2699:[C]([C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1)N=[C][C]n([c][C])[c][C] 408.262422252 CNP0409087 C22H36N2O5 57.0699:[C4H9]+;81.0699:[C6H8]+H+;123.0457:[C6H8N2O-H]+;225.1111:[C11H17NO4-2H]+;279.1581:[C15H22N2O3]+H+;313.166:[C15H25N2O5]+;333.1712:[C18H26N2O4-H]+;339.2191:[C18H29N2O4+H]+H+;349.1888:[C18H27N2O5-2H]+;367.2699:[C20H32N2O4+2H]+H+ UHFFFAOYSA VUVYNIDENTVFLK 44.11148118738278 57.0699_12.4;81.0699_12.1;123.0457_8.0;225.1111_8.4;279.1581_11.5;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;367.2699_6.3 10 40 1535 1535_CNP0409087 0.7134486518002275
0.4603249594074601 InChI=1S/C22H36N2O5/c1-21(2,3)29-20(26)16-18-15-17(27-22(4,5)28-18)10-11-23-19(25)9-8-14-24-12-6-7-13-24/h6-7,12-13,17-18H,8-11,14-16H2,1-5H3,(H,23,25) 1268.0;360.0;1784.0;908.0;696.0;1729.0;1585.0;820.0;1586.0 2 57.0699:[C]([C])([C])[C];123.0457:[C]([C][C]n([c])[c])C(=[N])[O];225.1111:[C]([C][C]1[C][C]([C][C]=O)OC([C])([C])O1)N=[C][O];279.1581:[c]1[c][c]n([c]1)[C][C][C]C(=N[C][C][C]2[C][C]O[C]([C])O2)[O];313.166:[C]([C][C]n[c])C(=N[C][C][C]1[C][C]([C]C(=O)[O])OC([C])([C])O1)[O];333.1712:[c]1[c][c]n([c]1)[C][C][C][C]=N[C][C][C]2[C][C]([C]C(=O)[O])OC([C])([C])O2;339.2191:[C]([C][C][n])[C]=N[C][C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1;349.1888:[c]1[c][c]n([c]1)[C][C][C]C(=N[C][C][C]([C][C]([C]C(=O)O[C]([C])[C])[O])[O])[O];367.2699:[C]([C][C]n([c])[c])[C]=N[C][C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1 408.262422252 CNP0321371 C22H36N2O5 57.0699:[C4H9]+;123.0457:[C6H9N2O-2H]+;225.1111:[C11H17NO4-2H]+;279.1581:[C15H22N2O3]+H+;313.166:[C15H24N2O5]+H+;333.1712:[C18H26N2O4-H]+;339.2191:[C18H30N2O4]+H+;349.1888:[C18H27N2O5-2H]+;367.2699:[C20H32N2O4+2H]+H+ UHFFFAOYSA LJLWLEKPWCBNGR 43.65685956624274 57.0699_12.4;123.0457_8.0;225.1111_8.4;279.1581_11.5;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;367.2699_6.3 9 40 1535 1535_CNP0321371 0.7102593594097164
0.359552703574543 InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3 1091.0;696.0;696.0;1060.0;448.0;696.0;896.0;696.0;1091.0;1191.0;1091.0;448.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];111.1173:[C]([C][C][C]([C])[C])[C][C];113.1323:[C]([C][C][C]([C])[C])[C][C];265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=O)[C]=C([C])[C]=[C][C];339.2191:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C])=O)[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C][C][C])=O)[C]=C([C])[C]=[C][C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C][C][C])=O)[C]=C([C])[C]=[C][C]=O 408.266445012 CNP0344117 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;111.1173:[C8H15]+;113.1323:[C8H15+H]+H+;265.169:[C19H21O]+;339.2191:[C23H29O2+H]+H+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA VJDIRPCMDCBBTO 34.099697541541445 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;265.169_6.9;339.2191_6.3;349.2647_6.5;367.2699_6.3 12 40 1535 1535_CNP0344117 0.6470129236726201
0.3342095598784193 InChI=1S/C27H36O3/c1-24-16-19-10-12-26(11-9-18(15-26)13-17-7-5-4-6-8-17)25(24,2)22(19)23-20(28)14-21(30-3)27(23,24)29/h4-8,14,18-19,21-23,28-29H,9-13,15-16H2,1-3H3 1144.0;1156.0;1144.0;1044.0;448.0;696.0;1044.0;1244.0;1144.0;1392.0;1592.0;2120.0;1392.0 2 57.0699:[C][C][C][C];71.0854:[C][C][C]([C])[C];81.0699:[C]1[C][C]([C])[C][C]1;93.0703:[c]1[c][c][c]c([c]1)[C];95.0847:[C]1[C][C][C][C]1[C][C];107.0855:[C]1[C][C]([C])[C][C]1[C][C];111.1173:[C]1[C][C]([C])[C][C]1[C][C];163.1504:[C]1[C][C]2[C][C]([C])C([C])([C]2)C1([C])[C];265.169:[C]1[C]C2([C])C([C])([C]1[C]3C(=[C][C](C32[O])O[C])[O])[C]([C])[C];313.166:[C]1[C][C]2[C]C3([C])C([C])([C]2[C]4C(=[C][C](C43[O])O[C])[O])[C]1[C][C][C][c];339.2191:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C][C]([C]C(=[C][C]O[C])[O])[C]3[C])[C]2;349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C]C5([C])C3([C])[C]4[C][C]5[C]O[C])[C]2;367.2699:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C]C5([C])C3([C])[C]4[C]C5([C]O[C])[O])[C]2 408.266445012 CNP0097039 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H7+H]+H+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;163.1504:[C12H18]+H+;265.169:[C16H22O3+2H]+H+;313.166:[C20H27O3-2H]+;339.2191:[C23H30O2]+H+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA CFYWJOPGYQODMB 31.69617359025936 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0097039 0.6553288201901984
0.3325678003197032 InChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,15,18-20,22-23,28-29H,9-14,16H2,1-3H3 1144.0;1156.0;1144.0;1044.0;448.0;696.0;1044.0;1244.0;1144.0;1392.0;1592.0;2120.0;1492.0 2 57.0699:[C][C][C][C];71.0854:[C][C][C]([C])[C];81.0699:[C]1[C][C]([C])[C][C]1;93.0703:[c]1[c][c][c]c([c]1)[C];95.0847:[C]1[C][C][C][C]1[C][C];107.0855:[C]1[C][C]([C])[C][C]1[C][C];111.1173:[C]1[C][C]([C])[C][C]1[C][C];163.1504:[C]1[C][C]2[C][C]C([C])([C]2[C])C1([C])[C];265.169:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])C2([C])[C]([C])[C])[O])O[C])[O];313.166:[C]1[C][C]2[C][C]3[C]4C(=[C][C](C4(C2([C])C3([C])[C]1[C][C][C][c])[O])O[C])[O];339.2191:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]([C])C([C])([C]3[C])[C]([C]O[C])[O])[C]2;349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C][C]5[C][C]([C]O[C])C4([C])C53[C])[C]2;367.2699:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C][C]5[C]C([C]O[C])(C4([C])C53[C])[O])[C]2 408.266445012 CNP0097052 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H7+H]+H+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;163.1504:[C12H18]+H+;265.169:[C16H22O3+2H]+H+;313.166:[C20H27O3-2H]+;339.2191:[C23H32O2-H]+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA NOASNVCWMDMJSW 31.540470396175195 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0097052 0.6545362231775748
0.3066341272509552 InChI=1S/C27H36O3/c1-22-23(18-14-20-25(22)28)16-12-10-8-6-4-2-3-5-7-9-11-13-17-24-19-15-21-26(29)27(24)30/h2,4,8,10,14-15,18-21,28-30H,3,5-7,9,11-13,16-17H2,1H3 1324.0;696.0;696.0;696.0;1224.0;796.0;696.0;796.0;696.0;896.0;348.0;796.0;1672.0;1224.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];81.0699:[C](=[C])[C][C]=[C][C];93.0703:[C](=[C])[C][C]=[C][C][C];95.0847:[C](=[C])[C][C]=[C][C][C];107.0855:[C][C]=[C][C][C]=[C][C][C];111.1173:[C]([C]=[C])[C][C][C][C][C];113.1323:[C]([C]=[C])[C][C][C][C][C];123.0457:[c]1[c][c]c(c(c1[C])[O])[O];163.1504:[C]([C]=[C][C][C]=[C])[C][C][C][C][C][C];219.2112:[C]([C]=[C][C][C]=[C][C][C][c][c][C])[C][C][C][C][C];339.2191:[C]([C]=[C][C][C]=[C][C][C][c][c][c])[C][C][C][C][C][C]c1[c][c][c]c(c1[O])[O];349.2647:[C]([C]=[C][C][C]=[C][C][C]c1[c][c][c]c(c1[C])[O])[C][C][C][C][C][C][c][c][c][c];367.2699:[C]([C]=[C][C][C]=[C][C][C]c([c][c])[c][C])[C][C][C][C][C][C]c1[c][c][c]c(c1[O])[O] 408.266445012 CNP0155847 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H12-H]+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;123.0457:[C7H7O2]+;163.1504:[C12H20-H]+;219.2112:[C16H25+H]+H+;339.2191:[C23H31O2]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA XYPNUVLQCJMRLN 29.08094110048688 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;123.0457_8.0;163.1504_6.3;219.2112_6.3;339.2191_6.3;349.2647_6.5;367.2699_6.3 14 40 1535 1535_CNP0155847 0.6328731709540655
0.2962348488155016 InChI=1S/C27H36O3/c1-19(9-7-11-21(3)14-26-15-22(4)18-30-26)8-6-10-20(2)12-13-24-17-25(28)16-23(5)27(24)29/h8,11-12,15-18,28-29H,6-7,9-10,13-14H2,1-5H3 896.0;1584.0;896.0;796.0;1224.0;1160.0;796.0;796.0;896.0;796.0;348.0;960.0;1772.0;1224.0 2 57.0699:C([C])(=[C])[C];71.0854:[C]([C])C([C])=[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C])=C([C])[C][C][C];95.0847:[C]([C][C])=C([C])[C][C];107.0855:[C]([C][C]=[C][C])C([C])=[C];111.1173:[C]([C][C]=[C][C])C([C])=[C];121.0289:[c]1[c]c([c]c([C])c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C][C][C])=C([C])[C][C][C]=[C][C];219.2112:[C]([C][C]C([C])=[C][C][c])=C([C])[C][C][C]=C([C])[C];339.2191:[C]([C][C]C([C])=[C][C][c][c][c][O])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1;349.2647:[C]([C][C]C([C])=[C][C]c([c])[c][c][C])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1;367.2699:[C]([C][C]C([C])=[C][C]c([c])c([c][C])[O])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1 408.266445012 CNP0084381 C27H36O3 57.0699:[C4H6+2H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H7O2]+;163.1504:[C12H19]+;219.2112:[C16H24+2H]+H+;339.2191:[C23H31O2]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA JSWCFSFLFKARNJ 28.09468165709008 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;339.2191_6.3;349.2647_6.5;367.2699_6.3 14 40 1535 1535_CNP0084381 0.6250952101912176
0.2900969961371611 InChI=1S/C27H36O3/c1-19(25-21(3)18-27(7,29)23(5)30-25)15-13-11-9-8-10-12-14-16-26(6)17-20(2)24(28)22(26)4/h8-18,22-23,25,29H,1-7H3 1144.0;1268.0;1508.0;896.0;696.0;1144.0;896.0;896.0;1508.0;908.0;796.0;1508.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]=[C][C]=[C][C]=[C];93.0703:[C](=[C])[C]=[C][C]=[C][C];95.0847:[C](=[C])[C]=[C][C]=[C][C];107.0855:[C](=[C][C]=[C][C]=[C])[C]=[C];111.1173:[C]([C])=[C]C([C])([C])[C][C];163.1504:[C]([C])=[C][C]=[C]C([C])([C]=[C][C])[C][C];265.169:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;339.2191:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C]C([C])([C]([C])O1)[O];349.2647:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C][C]=C([C])[C]C([C])=[C][C][C];367.2699:[C](=[C][C]=[C][C]=[C]C([C])([C]=[C][C])[C][C])[C]=[C][C]=[C][C]1C([C])=[C]C([C])([C]([C])O1)[O] 408.266445012 CNP0283409 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H6+2H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H8+2H]+H+;111.1173:[C8H12+2H]+H+;163.1504:[C12H16+2H]+H+;265.169:[C19H23O-2H]+;339.2191:[C23H32O2-H]+;349.2647:[C25H30O+2H]+H+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA AWKOIWWVZPOTLM 27.512572503674807 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;339.2191_6.3;349.2647_6.5;367.2699_6.3 12 40 1535 1535_CNP0283409 0.6166124203738859
0.2258280086085484 InChI=1S/C23H32N6O/c1-27(12-17-5-3-2-4-6-17)13-20-14-29(26-25-20)15-21-11-18-9-10-28(21)16-22(18)23(30)24-19-7-8-19/h2-6,14,18-19,21-22H,7-13,15-16H2,1H3,(H,24,30) 1713.0;1729.0;405.0;1784.0;1158.0;1158.0;1729.0;918.0 2 57.0699:[C][C][C][C];81.0699:[c]([c])c([c][c])[C];93.0703:[c]1[c][c][c]c([c]1)[C];123.0457:[C]1[C][C][C]([C][N]1)C(=[N])[O];225.1111:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]n([C][C][C])nn2;313.166:[C]1[C][C]2[C][C]([C]n3[c]c([C]N([C])[C][c][c])nn3)N1[C][C]2C(=[N])[O];339.2191:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4[C][O])nn2;367.2699:[c]([c])c([c])[C]N([C])[C]c1[c]n([C][C]2[C][C]3[C][C]N2[C][C]3[C]=N[C]4[C][C]4)nn1 408.263759644 CNP0080791 C23H32N6O 57.0699:[C4H7+H]+H+;81.0699:[C6H6+2H]+H+;93.0703:[C7H7+H]+H+;123.0457:[C6H9N2O-2H]+;225.1111:[C13H15N4-2H]+;313.166:[C16H23N6O-2H]+;339.2191:[C19H24N5O]+H+;367.2699:[C21H28N6+2H]+H+ UHFFFAOYSA UHSFBSCCYXLALK 21.41735193033698 57.0699_12.4;81.0699_12.1;93.0703_8.3;123.0457_8.0;225.1111_8.4;313.166_10.0;339.2191_6.3;367.2699_6.3 8 40 1535 1535_CNP0080791 0.5854684461970695
1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135032 FLKPEMZONWLCSK 629 629_CCMSLIB00003135032 1.0
1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135405 FLKPEMZONWLCSK 636 636_CCMSLIB00003135405 1.0
1.0 InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H CCMSLIB00010115016 ZKMLQDNHMSFULN 797 797_CCMSLIB00010115016 1.0
1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135966 FLKPEMZONWLCSK 1026 1026_CCMSLIB00003135966 1.0
1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00005738172 DOIRQSBPFJWKBE 1030 1030_CCMSLIB00005738172 1.0
1.0 InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) CCMSLIB00011434967 YUTPMTLNRLENJI 1102 1102_CCMSLIB00011434967 1.0
1.0 InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3 CCMSLIB00004700208 MMMVWBXLRFTTSV 1108 1108_CCMSLIB00004700208 1.0
1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00003138626 DOIRQSBPFJWKBE 1353 1353_CCMSLIB00003138626 1.0
1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00000569109 DOIRQSBPFJWKBE 1438 1438_CCMSLIB00000569109 1.0
1.0 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCMSLIB00003140109 MQIUGAXCHLFZKX 1519 1519_CCMSLIB00003140109 1.0
1.0 InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 CCMSLIB00004698143 SGTNXGSCHXKQJX 1533 1533_CCMSLIB00004698143 1.0
1.0 InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15) 896.0;696.0;348.0;896.0;708.0;808.0;460.0;896.0;696.0 2 81.0702:[C][C][C][C][C][C];83.0863:[C][C][C][C][C][C];87.0445:[C]([C])[C]C(=O)[O];95.0863:[C]([C][C][C][C][C])[C];97.064:[C]([C])[C][C][C][C]=O;99.081:[C]([C])[C][C][C][C]=O;109.1026:[C]([C][C][C][C][C])[C][C];111.1158:[C]([C][C][C][C][C])[C][C];211.1331:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O 244.167459248 CNP0162114 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H7O2]+;95.0863:[C7H13-2H]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA REGGDLIBDASKGE 183.48208467798503 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0162114 1.0
0.9771316139380736 InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3 1044.0;1044.0;696.0;1244.0;1044.0;1320.0;1420.0;1044.0;708.0;1144.0;1244.0 2 81.0702:[C][C][C]C([C])=[C];83.0863:[C]([C])C([C])([C])[C];87.0445:[C]([C])=[C][C]([O])[O];93.0709:C([C])(=[C])[C][C]([C])[C];95.0863:C([C])(=[C])[C][C]([C])[C];97.064:[C]([C])([C])[C][C]([C])[O];99.081:[C]([C])([C])[C][C]([C])[O];109.1026:C([C])(=[C])[C]([C])[C]([C])[C];111.1158:C([C])(=[C])[C]([C])[C]([C])[C];135.1176:[C][C][C](C([C])=[C])C([C])([C])[C];211.1331:[C]([C][C]1[C]=[C]C([C]C1([C])[C])([O])[O])[C]([C])[O] 244.167459248 CNP0103338 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;93.0709:[C7H11-2H]+;95.0863:[C7H11]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;109.1026:[C8H13]+;111.1158:[C8H13+H]+H+;135.1176:[C10H17-2H]+;211.1331:[C12H19O3]+ UHFFFAOYSA APOIUMVPTCBLQD 179.2861455301218 81.0702_173.9;83.0863_259.0;87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;135.1176_247.9;211.1331_281.2 11 30 1056 1056_CNP0103338 0.004051999473387396
0.9494630773853726 InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3 1291.0;796.0;808.0;1291.0;796.0;348.0;460.0;1291.0;1091.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C])([C][C]=O)[O];95.0863:[C]([C][C])[C][C][C][C];97.064:[C]([C][C])[C][C][C]=O;99.081:[C]([C])[C][C]C([C])=O;109.1026:[C]([C][C][C])[C][C][C][C];111.1158:[C]([C][C][C])[C][C][C][C];211.1331:[C]([C][C][C][C][C]([C][C]=O)[O])[C][C]C([C])=O 244.167459248 CNP0281589 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H12-H]+;87.0445:[C4H5O2+H]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H11O]+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA HIVPYRXMOMQRRU 174.20946476344318 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0281589 0.004006532289412187
0.8941691580614219 InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3 1072.0;972.0;348.0;908.0;708.0;796.0;696.0;460.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])C(=O)O[C];93.0709:[C]([C])[C][C][C][C]=[C];95.0863:[C]([C])[C][C][C][C]=[C];97.064:[C]([C])[C]([C][C]=[C])[O];99.081:[C]([C])[C]([C][C]=[C])[O];211.1331:[C]([C])[C][C]([C][C]=[C][C]([C][C][C][C]=O)[O])[O] 244.167459248 CNP0102423 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H7O2]+;93.0709:[C7H11-2H]+;95.0863:[C7H11]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA SLUGLMGEKXEJJI 164.0640211758684 81.0702_173.9;83.0863_259.0;87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 8 30 1056 1056_CNP0102423 0.003913215037488672
0.8662141077092469 InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3 1244.0;796.0;808.0;1256.0;1056.0;448.0;1244.0;796.0 2 81.0702:[C]([C][C]([C])[C])[C];83.0863:[C]([C])[C][C]([C])[C];95.0863:[C]1[C][C]([C])[C][C][C]1;97.064:[C]([C])([C])[C]([C])[C][O];99.081:[C]([C])([C])[C]([C])[C][O];109.1026:[C]([C][C]([C])[C])[C][C][C];111.1158:[C]([C][C][C])[C][C]([C])[C];211.1331:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])OC(=O)O[C] 244.167459248 CNP0293651 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H12-H]+;95.0863:[C7H12-H]+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H15-2H]+;111.1158:[C8H16-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA JFKCVAZSEWPOIX 158.93477025997328 81.0702_173.9;83.0863_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 8 30 1056 1056_CNP0293651 0.0038202328374986475
0.8633630459267131 InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16) 908.0;708.0;708.0;1168.0;696.0;696.0;708.0;1168.0;1068.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])([C])C(=O)[O];95.0863:[C]([C])[C][C][C]([C])[C];97.064:[C]1[C][C]O[C]1[C][C];99.081:[C]1[C][C]([C][C])O[C]1;109.1026:[C]([C])[C][C][C]([C])[C][C];111.1158:[C]([C])[C][C][C]([C])[C][C];211.1331:[C]([C])[C][C]([C])[C]1[C][C][C]([C]([C])C(=O)[O])O1 244.167459248 CNP0131196 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H9O]+;99.081:[C6H10O]+H+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA PHBJNSWUIXMFPC 158.41165150056824 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0131196 0.0038377015334030433
0.8453807787615198 InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3 796.0;896.0;1244.0;796.0;448.0;808.0;708.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]1[C]OC([C]1)=O;97.064:[C]([C])[C][C][C]([C])[O];99.081:[C]([C])[C][C][C][C][O];109.1026:[C]([C])[C][C][C][C][C][C];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C][C][C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0169634 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H12O-H]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA MIVWVMMAZAALNA 155.11222763386212 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0169634 0.003805874730174641
0.8373873168875233 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3 796.0;896.0;1244.0;1044.0;448.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]1[C]OC([C]1)=O;97.064:[C]([C][C])[C][C]([C])[O];99.081:[C]([C][C])[C][C]([C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0198454 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA XRKZVXDFKCVICZ 153.64557058542724 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0198454 0.0037886370551560573
0.8373873168875233 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3 796.0;896.0;1244.0;1044.0;448.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]1[C][C]C(=O)O1;97.064:[C]([C])[C][C]([C][C])[O];99.081:[C]([C])[C][C]([C][C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0247654 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA VPZJYBYUQWBRKZ 153.64557058542724 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0247654 0.003788240188856616
0.8372470189701032 InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3 908.0;708.0;448.0;908.0;796.0;696.0;460.0 2 81.0702:[C]([C][C])[C][C][C];83.0863:[C]([C][C])[C][C][C];87.0445:[C](=[C])C(=O)O[C];95.0863:[C]([C][C][C])[C][C][C];97.064:[C]([C])[C]([C][C]=[C])[O];99.081:[C]([C])[C]([C][C]=[C])[O];211.1331:[C]([C][C][C][C]([C][C]=[C][C]=O)[O])[C][C]([C])[O] 244.167459248 CNP0436213 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H5O2+H]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA YMVOPCVZPBIGSM 153.619828431063 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0436213 0.0037922173568104324
0.8274963036325629 InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3 796.0;1044.0;1244.0;1044.0;460.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C][O])[C]O[C];97.064:[C]([C][C])[C][C]([C])[O];99.081:[C]([C][C])[C][C]([C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0339550 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA KZBUUDBZBXMITR 151.8307468538295 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0339550 0.003765053326666689
0.8109567133241995 InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 796.0;348.0;708.0;808.0;460.0;796.0 2 83.0863:[C][C][C][C][C][C];87.0445:[C]([C])C(=O)O[C];97.064:[C]([C])[C][C][C][C]=O;99.081:[C]([C])[C][C][C][C]=O;111.1158:[C]([C][C][C][C][C])[C][C];211.1331:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C][C]=O 244.167459248 CNP0276425 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;111.1158:[C8H16-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA LADJFIHHYMBJHB 148.7960283443312 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;111.1158_166.5;211.1331_281.2 6 30 1056 1056_CNP0276425 0.003707877816241788
0.7860272235333422 InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3 1168.0;1056.0;696.0;1168.0;1068.0;808.0;460.0 2 81.0702:[C]([C])([C])[C]([C])[C];83.0863:[C][C][C][C]([C])[C];87.0445:[C]([C])C(=O)O[C];95.0863:[C]([C])[C]([C])[C]([C])[C];97.064:[C]([C])([C]=O)[C]([C])[C];99.081:C([C])([C])([C]([C])[C])[O];211.1331:[C]1[C][C]([C]=O)C([C])([C])OC1([C])C([C])([C])[O] 244.167459248 CNP0191221 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H8O]+H+;99.081:[C6H12O-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA OHUHEQCNAGNRAL 144.22191358754617 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0191221 0.003671494183906746
0.7378594153755388 InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3 796.0;1156.0;1056.0;1044.0;1044.0;448.0 2 87.0445:[C]([C])([C][O])[C][O];93.0709:[C](=[C][C][C])[C][C][C];95.0863:[C](=[C][C][C])[C][C][C];97.064:[C](=[C][C][O])[C][C][C];99.081:[C]([C])[C][C]([C])[C][O];211.1331:[C](=[C][C]([C])[O])[C]1[C]([C])[C]([C][C]([C]1[C])[O])[O] 244.167459248 CNP0223028 C13H24O4 87.0445:[C4H8O2-H]+;93.0709:[C7H10-H]+;95.0863:[C7H10]+H+;97.064:[C6H9O]+;99.081:[C6H11O]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA LSSSDBQTAUBGLM 135.38398373238314 87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0223028 0.0035360618417952646
0.7310258115037805 InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3 1168.0;1068.0;1044.0;796.0;696.0;448.0 2 81.0702:[C]([C])([C][C])[C][C];83.0863:[C]([C])([C][C])[C][C];87.0445:[C]([C])([C])O[C][O];97.064:[C]([C])[C]([C])C([C])=O;99.081:[C]([C])[C]([C])C([C])=O;211.1331:[C]([C])[C]([C])C([C]1[C][C]([C])[C]([C])O[C]1[O])=O 244.167459248 CNP0083932 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H7O2]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA NBASOICTCXAKEZ 134.13013984812935 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0083932 0.0035500046355814298
0.7152896900496265 InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3 1168.0;1068.0;696.0;1168.0;796.0;696.0;708.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C][C];97.064:[C]1[C][C]O[C]1[C][C];99.081:[C]1[C][C]O[C]1[C][C];211.1331:[C]([C])OC([C]([C])[C]1[C][C][C]([C][C][C])O1)=O 244.167459248 CNP0352000 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA KJHMFBXSFYEECB 131.24284347897523 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0352000 0.0035206987202891613
0.7120108822164317 InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3 1256.0;1056.0;696.0;1268.0;796.0;696.0;708.0 2 81.0702:[C]([C])[C][C]([C])[C];83.0863:[C]([C])[C][C]([C])[C];87.0445:[C]([C])C(=O)O[C];95.0863:[C][C][C][C][C]([C])[C];97.064:[C]1[C][C][C][C]([C])O1;99.081:[C]1[C][C][C][C]([C])O1;211.1331:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])C(=O)O[C] 244.167459248 CNP0191183 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA FZFOOMUZELIHDR 130.64124098248217 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0191183 0.0035034207496242517
0.6925737589485688 InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3 1044.0;1144.0;796.0;1056.0;1044.0;708.0;1156.0 2 81.0702:[C](=[C])[C][C]([C])[C];83.0863:[C](=[C])[C][C]([C])[C];87.0445:[C]([C])([C]([C])[O])[O];97.064:[C]([C][C][O])[C]([C])[C];99.081:[C]([C])(C([C])([C])[C])[O];109.1026:[C](=[C][C][C])[C][C]([C])[C];211.1331:[C](=[C][C])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O] 244.167459248 CNP0249497 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H9+H]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H11O]+;109.1026:[C8H11+H]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA SLETUNZSOAVNDN 127.07487708515168 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;211.1331_281.2 7 30 1056 1056_CNP0249497 0.0034393109810798043
0.6756937835529262 InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) 796.0;348.0;708.0;896.0;696.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C][C][C]C(=O)[O];109.1026:[C]([C])[C][C][C][C][C][C];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C][C][C]([C][C][C][C]=O)C(=O)[O] 244.167459248 CNP0004933 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H19O3]+ UHFFFAOYSA BXXCVHNCCFZMSE 123.97770401024609 83.0863_259.0;87.0445_259.0;109.1026_155.4;111.1158_166.5;211.1331_281.2 5 30 1056 1056_CNP0004933 0.003397358294119727
0.6697382207830544 InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17) 896.0;696.0;696.0;708.0;808.0;708.0 2 81.0702:[C]([C])[C]([C])[C][C];83.0863:[C]([C])[C]([C])[C][C];87.0445:[C]([C])[C]C(=O)[O];97.064:[C]([C])[C]([C])[C][C]=O;99.081:[C]([C])[C]([C])[C][C]=O;211.1331:[C]([C])[C]([C])[C]([C][C]([C]([C])[C])[C]=O)C(=O)[O] 244.167459248 CNP0277444 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA ANMSHEPZNSIGRK 122.88496493779942 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0277444 0.003385277149608433
0.6451588560575284 InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3 1044.0;1056.0;712.0;1044.0;796.0;708.0 2 81.0702:[C](=[C])C([C])([C])[C];83.0863:[C]([C][C]([C])[C])[C];87.0445:[C]([C])([C]([C])[O])[O];97.064:[C]([C]=[C][C]([C])[C])[O];99.081:[C]([C][C]([C])[C])([C])[O];211.1331:[C]1([C]C([C])([C])C(=[C][C]([C])[O])C([C])([C]1)[O])[O] 244.167459248 CNP0103276 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H10]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H12O-H]+;211.1331:[C12H19O3]+ UHFFFAOYSA GCQCPDARGFUABN 118.37509185789938 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0103276 0.0033356218628894613
0.639808734861578 InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3 1156.0;1056.0;796.0;1044.0;796.0;708.0 2 81.0702:[C]([C][C]([C])[C])[C];83.0863:[C]([C][C]([C])[C])[C];87.0445:[C]([C][C]([C])[O])[O];97.064:[C](=[C])[C]([C]([C])[C])[O];99.081:[C]([C][C]([C])[C])([C])[O];211.1331:[C](=[C][C])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O] 244.167459248 CNP0382213 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H12O-H]+;211.1331:[C12H19O3]+ UHFFFAOYSA CTCKPFXFWVNGLG 117.39344046758652 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0382213 0.0033259551133240275
0.5765859984507783 InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3 808.0;348.0;808.0;1291.0;808.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])OC([C])=O;99.081:[C]([C])[C][C][C][C][O];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C]([C][C][C]O[C][C])OC([C])=O 244.167459248 CNP0388536 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;99.081:[C6H12O-H]+;111.1158:[C8H16-H]+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA ZCDPXYMKJQTCSP 105.79320099188624 83.0863_259.0;87.0445_259.0;99.081_181.3;111.1158_166.5;211.1331_281.2 5 30 1056 1056_CNP0388536 0.003206316486428965
0.5600227246617305 InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3 796.0;348.0;808.0;708.0;1291.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C])OC([C])=O;97.064:[C][C][C][C][C][C]=O;99.081:[C][C][C][C][C][C]=O;211.1331:[C]([C])OC([C][C][C][C][C][C][C][C]O[C])=O 244.167459248 CNP0174241 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA CQMYCPZZIPXILQ 102.75413698797954 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 5 30 1056 1056_CNP0174241 0.0031803582241598043
0.5418041494693019 InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3 796.0;1044.0;1044.0;708.0 2 87.0445:[C]([C])[C]([C][O])[O];97.064:[C](=[C])[C]([C]([C])[C])[O];99.081:[C]([C])[C]([C]([C])[C])[O];211.1331:[C](=[C][C])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O] 244.167459248 CNP0261615 C13H24O4 87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H11O]+;211.1331:[C12H19O3]+ UHFFFAOYSA GOTQJVUEKCNRKB 99.41135483181012 87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 4 30 1056 1056_CNP0261615 0.0031145635611428313
0.4966371517599884 InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17) 796.0;696.0;708.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])[C]C(=O)[O];211.1331:[C]([C])[C][C][C][C][C][C]([C]([C])[C]=O)C(=O)[O] 244.167459248 CNP0179461 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H6O2]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA CFXMOECYUQUKMY 91.1240199334595 83.0863_259.0;87.0445_259.0;211.1331_281.2 3 30 1056 1056_CNP0179461 0.003012399943404973
0.449578921596012 InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 696.0;1291.0;1091.0;1291.0 2 87.0445:[C]([C])([C])O[C]=O;97.064:[C]([C])[C]([C])O[C][C];99.081:[C]([C])[C]([C])O[C][C];211.1331:[C]([C])[C]([C])OC([C]([C])[C][C]O[C]([C])[C])=O 244.167459248 CNP0076707 C13H24O4 87.0445:[C4H6O2]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA YJJLDYAUGTVVPM 82.48967776171668 87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 4 30 1056 1056_CNP0076707 0.002922249879258345
0.1298997440451 InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17) 1731.0;696.0 2 99.081:[C]1[C][C]([C][N]1)[c][n];111.1158:[C]1[C][C][C]N1[C][C][C] 244.16879664 CNP0422768 C14H20N4 99.081:[C5H8N2+2H]+H+;111.1158:[C7H13N]+ UHFFFAOYSA GQYGZWCYWUYYCS 23.83427583653163 99.081_181.3;111.1158_166.5 2 30 1056 1056_CNP0422768 0.002223517852778763
1.0 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4H,5-7H2,1-3H3 696.0;1492.0;1756.0;1044.0;1144.0;1308.0;1060.0;696.0;1932.0 2 91.0543:c([C])([c])c([C])[c][C];96.995:[c]([C]O[C]=O)c=O;107.0014:[c][c]c1[c][C]OC1=O;109.0642:[c]1[C][C]([C])[C]c1c=O;109.1001:c([C])([c])[c][C][C]([C])[C];125.0116:c1([c])c([C]OC1=O)c=O;135.1172:c([C])([c])c1[C]C([C])([C])[C][c]1;165.0879:[c]1[C]C([C])([C])[C]c1c([c][C][O])=O;175.0287:c1([C])[c]c2c([C]OC2=O)c([c][c]1)=O 244.109944372 CNP0180117 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA LRDFOPNJXHWGGG 160.40614365242263 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0180117 1.0
0.9825321703598718 InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3 796.0;1408.0;1244.0;1404.0;1060.0;696.0;1156.0;708.0 2 91.0543:[C]=1[C][C][C]([C])[C][C]1;107.0014:[C]1=[C]C(=O)O[C][C]1[C];109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]=1[C][C][C]([C])[C]C1[C];125.0116:[c]1[c]c([c]o1)[C]O[C]=O;135.1172:[C]=1[C][C]C([C])(C(=[C])C1[C])[C];165.0879:[C]=1[C][C][C]([C])C(=[C]C(=O)[O])C1[C];175.0287:[c]1[c]c([c]o1)[C]2[C]([C])[C]=[C]C(=O)O2 244.109944372 CNP0123158 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA PFXGEOGHUCCQPU 157.6041964618722 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0123158 0.0015258612199526493
0.9786586272349568 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4-5,11H,6-7H2,1-3H3 960.0;1492.0;2020.0;1044.0;1144.0;1144.0;1060.0;696.0;1768.0 2 91.0543:C([C])(=[C])C(=[C])[C][C];96.995:[C]([C]O[C]=O)[C]=O;107.0014:[C]=[C]C1=[C][C]OC1=O;109.0642:[C]1=[C][C]([C])[C][C]1[C]=O;109.1001:C([C])(=[C])[C]=[C][C]([C])[C];125.0116:C1([C])=C([C]OC1=O)[C]=O;135.1172:C([C])(=[C])C1=[C]C([C])([C])[C][C]1;165.0879:C([C])(=[C][C]C(=O)[O])[C]=[C][C]([C])[C];175.0287:C1([C])=[C]C2=C([C]OC2=O)C([C][C]1)=O 244.109944372 CNP0318016 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA JEUTXODKWSFEIV 156.9828563469332 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0318016 0.0015581793798495984
0.9487902580823422 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 348.0;2396.0;1915.0;1068.0;972.0;1651.0;2184.0;2384.0;1672.0 2 87.0437:[c]([c][c]o)O[C];91.0543:[C](=[C])C([C])([C])[c][c];107.0014:[c]1[c][c]c([c]c1[O])o;109.0642:[C](=[C])C([C])([C])[c]c=O;109.1001:[C](=[C])C([C])([C])c([c])[c];125.0116:c([c])([c][c]oc=O)O[C];135.1172:[C](=[C])C([C])([C])[c][c][c][c][c];165.0879:[C](=[C])C([C])([C])c([c])c(=O)o[c][c];175.0287:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C] 244.109944372 CNP0151467 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H9-2H]+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA BTXKAWICQLJRID 152.19178643397532 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0151467 0.0015067959988846991
0.938755718327556 InChI=1S/C15H16O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,6-7,16H,3,5,8H2,1-2H3 796.0;1408.0;1056.0;1668.0;1060.0;696.0;1060.0;1392.0 2 91.0543:[C]=1[C][C][C]([C])[C][C]1;107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:[C][C][C][C]([C])[C]=[C][O];109.1001:[C]=1[C][C][C]([C])[C]C1[C];125.0116:C1([C][O])=[C]C(=[C])OC1=O;135.1172:[C]=1[C][C]C([C])([C])C(=[C])C1[C];165.0879:[C]([C][C][C]([C])[C]=[C]O[C]=O)=[C][C];175.0287:C1=2[C]=[C][C]([C])[C]=C1OC(C2[C][O])=O 244.109944372 CNP0073576 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA OHGVSCLRXBJPHP 150.58218460858313 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0073576 0.001490124437305439
0.9247820696787192 InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3 348.0;2396.0;1672.0;1324.0;2132.0;1324.0;1572.0;2384.0;2296.0 2 87.0437:[c]([C][O])c([c])[O];91.0543:[C]([C]=[C][C])[c][c][c];107.0014:[C]1=[C][c][c][C]OC1=O;109.0642:[C]=[C][c]c([C])c([c])[O];109.1001:[C]([C]=C([C])[C])[c][c][c];125.0116:[C](=[C])C(=O)O[C][c][c][O];135.1172:[C]([C]=C([C])[C])c([c][c])[c][C];165.0879:[C]([C]=C([C])[C])[c][c][C]=[C]C(=O)[O];175.0287:[c]1[c][c]c2[C]=[C]C(=O)O[C]c2c1[O] 244.109944372 CNP0116152 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H6O+2H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA IYXDBCJKVRFOBV 148.34072551606937 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0116152 0.001490665800555235
0.8918122668432027 InChI=1S/C15H16O3/c1-8-7-18-14-11(8)6-15(3)9(2)4-10(16)5-12(15)13(14)17/h5,7,9H,4,6H2,1-3H3 1656.0;796.0;1144.0;1392.0;2151.0;2051.0;2151.0;696.0 2 107.0014:c1([C])[c]oc([c]1)[C]=O;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1001:[C]([C])([C])C([C])([C])[C]=[C];125.0116:C([C])([C]=[C]C([c]o)=O)=O;135.1172:c([C])([c])[c][C][C]([C])[C]([C])[C];153.1276:c([C])([c]o)[c][C][C]([C])[C]([C])[C];165.0879:[C]1([C])[C]C([C]=C([C]=O)C1([C])[C])=O;175.0287:[c]([C])[c]c(C([C]=[C]C([C])=O)=O)o[c] 244.109944372 CNP0425899 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H15]+;153.1276:[C10H15O+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA RQQZTSDDGPRUER 143.05216658624343 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0425899 0.0014565777219509167
0.8637575998599711 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)12(9)13(16)11-7-15(2,3)6-10(8)11/h4-5,16H,6-7H2,1-3H3 696.0;1932.0;1932.0;1572.0;1572.0;1772.0;1324.0;1784.0;2296.0 2 91.0543:[c][c][c]c([C])[c][C];96.995:c([c])([c]c(=O)o)[O];107.0014:[c]1[c]c([c])[c]c(=O)o1;109.0642:[c]1[C][C]([C])[C]c1[c][O];109.1001:c1([C]C([C])([C])[C][c]1)[c];125.0116:[c]1[c][c]c([c][O])c(=O)o1;135.1172:[c]([C])c1[C]C([C])([C])[C]c1[c];165.0879:[c]1[C]C([C])([C])[C]c1c([c]c=O)[O];175.0287:[c]1[c]c2c([C])[c][c]c(c2c(=O)o1)[O] 244.109944372 CNP0277054 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA PKEYQFBXSBAZRB 138.5520256440103 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0277054 0.001462976049899084
0.863280659079795 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3 348.0;1144.0;1256.0;1244.0;1920.0;796.0;1408.0;1920.0 2 87.0437:[C]([C])([C]=O)[C][O];91.0543:[C]([C]=C([C])[C])[C][C];96.995:[C]([C][C]([C]=O)[O])=O;107.0014:[c]([c])c([c][C]=O)[C]=O;109.0642:[C]([C]=C([C])[C])[C][C]=O;125.0116:[C]([C])[C]([C]=O)[C]([C]=O)[O];165.0879:[C]([C]=C([C])[C])[C][C](C([c][c])=O)[O];175.0287:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O 244.109944372 CNP0311281 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H9-2H]+;96.995:[C4H3O3-2H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA SIUGQQMOYSVTAT 138.4755214127117 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0311281 0.0014451710502097351
0.8599801167170045 InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3 348.0;1244.0;796.0;960.0;696.0;696.0 2 91.0543:[C](=[C])[C][C][C]=[C][C];107.0014:c1([C])[c]o[c]c1[C]=O;109.0642:[C]([C])=[C][C][C][C][C]=O;109.1001:[C]([C])=[C][C][C][C]=[C][C];165.0879:[C]([C])=[C][C][C]C(=C([C])[C]=O)[C]=O;175.0287:c1([C])[c]oc2c1C(C([C])=[C]C2=O)=O 244.109944372 CNP0262478 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA GKCCDKCMOMUYMA 137.946094140335 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0262478 0.0014276721029523644
0.8518748811355245 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3 1492.0;1044.0;1516.0;1392.0;1492.0;696.0;1504.0;1492.0 2 91.0543:C1(=[C])[C]2[C][C]2[C][C]1;107.0014:C([C])(=C([C]=O)[C])[C]=O;109.0642:[C]([C])([C])[C]([C])[C][C]=O;109.1001:[C](=[C])[C][C]([C])[C]([C])[C];125.0116:C1([C])=C([C]=O)[C]OC1=O;135.1172:C1(=[C])[C][C]([C])C([C])([C])[C]1[C];165.0879:C1(=[C])[C][C]([C])[C]([C])[C]1[C]O[C]=O;175.0287:C(=[C])([C])[C][C]1C(=C([C])C(=O)O1)[C]=O 244.109944372 CNP0078620 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA WQYDDKKOUFICFB 136.64596455731538 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0078620 0.0014824462349196323
0.8514622683141304 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3 1408.0;1492.0;1592.0;1392.0;1756.0;1392.0;1639.0;696.0 2 91.0543:[C](=[C])[C]([C])[C][C]=[C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]([C][C][C]=[C])[C]([C])[C];125.0116:C(=[C])([C]=O)[C][C]O[C]=O;135.1172:[C]([C])C1([C])[C]=[C][C]C(=[C])[C]1;165.0879:[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];175.0287:C1(=[C])[C][C]([C]C(=[C])C([C])=O)OC1=O 244.109944372 CNP0333138 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA GYBDKJQMRUKMGE 136.57977892581405 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0333138 0.001507890164370058
0.8507603484809787 InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3 348.0;1144.0;1639.0;1244.0;2020.0;796.0;1408.0;1920.0 2 87.0437:[C]1([C][O])[C]([C])O1;91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C]1([C][O])[C]([C]=O)O1;107.0014:[c]([c])c([c][C][O])[C]=O;109.0642:[C]([C]=C([C])[C])[C]1[C]O1;125.0116:[C]([C])C1([C]=O)[C]([C][O])O1;165.0879:[C]([C]=C([C])[C])[C]1[C]([C]([c][c])[O])O1;175.0287:[c]1[c][c]c2c([c]1)C([C]3[C]([C]2[O])O3)=O 244.109944372 CNP0108472 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H4+2H]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA XOJSFUHFZHGNKT 136.467186672225 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0108472 0.001431741609846497
0.8390330501489764 InChI=1S/C15H16O3/c1-9-5-4-6-10(2)14(17)15-13(12(16)7-9)11(3)8-18-15/h6,8H,1,4-5,7H2,2-3H3 796.0;1244.0;796.0;960.0;696.0;2415.0;696.0 2 91.0543:[C]([C][C]=[C])C(=[C])[C];107.0014:c1([C])[c]o[c]c1[C]=O;109.0642:[C]([C][C])C(=[C])[C][C]=O;109.1001:[C]([C][C]=[C][C])C(=[C])[C];125.0116:[C]([C])C(c([c][C]=O)o)=O;165.0879:[C]([C][C]=C([C])[C]=O)C(=[C])[C][C]=O;175.0287:C([C])(=[C])C(c1c(c([C])[c]o1)[C]=O)=O 244.109944372 CNP0232663 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA KELZYRMOEAISJM 134.58605597132703 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0232663 0.0014153009040294888
0.8350494157420785 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-6,9,17H,7H2,1-3H3 1672.0;1668.0;696.0;1044.0;1156.0;1504.0;2120.0;796.0;1932.0 2 87.0437:[C]([C])[C][C]([O])[O];91.0543:[c]1[c]c([C])[c][c][c]1;96.995:[C]1=[C]C(=O)O[C]1[O];107.0014:C1([C])=[C][C]([C])OC1=O;109.0642:[C]([C])[C][C]([C]=[C][C])[O];109.1001:[c]([C])[c][c][c][C]([C])[C];125.0116:C1([C])=[C]C([C])([O])OC1=O;165.0879:[c]([c]c([C])[c])[c][C]([C])[C][C]([O])[O];175.0287:[C]1[C]C2(C(=C([C])C(=O)O2)[c]c1[c])[O] 244.109944372 CNP0195899 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H6]+H+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H13O2]+;175.0287:[C10H8O3-H]+ UHFFFAOYSA PLJGICLYVCMFRO 133.94705653839543 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0195899 0.0014187126232094087
0.8247755048899736 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 796.0;2132.0;1604.0;1504.0;1604.0;2051.0;2382.0;696.0 2 87.0437:[C]([C])[C]C(=O)[O];107.0014:c1([C])[c]o[c]c1[C][O];109.0642:c1([C])[c]oc([C])c1[C];109.1001:[C]([C][C][C]=[C][C])=[C][C];125.0116:c([C])([c]o)[c][C]O[C]=O;135.1172:[C]([C])=C([C])[C][c][c]c([C])[c];165.0879:[C]([C][C]C1=[C][C]OC1=O)=C([C])[C];175.0287:c1([C])[c]o[c]c1[C]2[C]=C([C])C(=O)O2 244.109944372 CNP0185184 C15H16O3 87.0437:[C4H4O2+2H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA LWCKQMHMTSRRAA 132.29905811838051 87.0437_271.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0185184 0.001400486387084956
0.8164836303903122 InChI=1S/C15H16O3/c1-10(2)7-8-17-13-9-14(16)18-12-6-4-5-11(3)15(12)13/h4-7,9H,8H2,1-3H3 360.0;708.0;1256.0;1584.0;796.0;1672.0;2144.0 2 91.0543:[c]1[c][c][c][c]c1[C];96.995:[c]([c]c(=O)o)O[C];107.0014:c1([c])[c][c][c]c(=O)o1;109.0642:[C]([C]=C([C])[C])O[c][c];125.0116:c1([c]c(=O)o[c][c]1)O[C];165.0879:[C]([C]=C([C])[C])Oc([c]c=O)[c][c];175.0287:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0211641 C15H16O3 91.0543:[C7H6]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H10O-H]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA OADKBSPQYAJHHS 130.96899050623998 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0211641 0.0013927995662446598
0.8164331118803374 InChI=1S/C15H16O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,7,11-14H,1-3,5-6H2 1408.0;1044.0;1592.0;1416.0;1604.0;1392.0;1604.0;1404.0 2 91.0543:[C]1[C]=[C][C][C]1[C]=[C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C](C(=[C])[C]=O)[C];109.1001:[C]([C][C]=[C])[C]([C]=[C])[C];125.0116:C(=[C])([C]=O)[C][C]O[C]=O;135.1172:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];165.0879:[C]([C]C(=[C])[C][C])[C]C(=[C])C(=O)[O];175.0287:[C]1[C]=C([C]=O)[C]([C]1)[C]2[C][C]C(=O)O2 244.109944372 CNP0165661 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA BCKGVLDSIHXXML 130.96088702687183 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0165661 0.001482807822572934
0.8131105587535498 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3 1144.0;2067.0;2315.0;2020.0;1224.0;2284.0;2184.0;2184.0;1224.0 2 91.0543:[C]1[C][C]([C])[c][c][C]1;96.995:[c]([C]=O)c([c]o)[O];107.0014:[c]([C])[c]c([C]=O)[c][O];109.0642:[C]1[C][C]([C])[c][c]C1=O;109.1001:[C][C][C]([C])[c]c([C])[c];125.0116:C([C])([c]c([c]o[c])[O])=O;135.1172:[C][C][C]([C])[c]c([C])[c][c][C];165.0879:[C]1[C][C]([C])c([c][C])c(C1=O)[c][O];175.0287:[c]1[c]oc2c1c([C])[c]c([C]=O)c2[O] 244.109944372 CNP0105055 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H14]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA NDJUBPMEWUVPGM 130.42792909272353 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0105055 0.0014218799398628855
0.8131025803212227 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,13H,1,4,6H2,2-3H3 1408.0;1492.0;1756.0;1392.0;1756.0;1392.0;1639.0;1060.0 2 91.0543:[C](=[C])[C]([C])[C]=[C][C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]([C][C][C]=[C])[C]([C])[C];125.0116:C([C])([C]=O)=[C][C]O[C]=O;135.1172:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;165.0879:[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];175.0287:C1(=[C])[C][C]([C]=C([C])C([C])=O)OC1=O 244.109944372 CNP0112482 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA SOEFILJAGJAINE 130.42664930316155 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0112482 0.00146151225147129
0.8116904654961786 InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3 1044.0;1856.0;1756.0;1392.0;1592.0;1392.0;1604.0;1404.0 2 91.0543:[C]([C])([C])C1([C])[C][C]1;107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C][C]=O)C([C])([C])[C];109.1001:[C]([C])=[C][C]C1([C])[C][C]1;125.0116:C([C])([C]=O)=[C][C]O[C]=O;135.1172:[C]([C])=C1[C]C2([C])[C][C]2[C][C]1;165.0879:C=1([C])C([C][C](C1[C][O])[C]([C])[C])=O;175.0287:C1(=[C])[C][C](C2=[C]C([C][C]2)=O)OC1=O 244.109944372 CNP0424997 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA KTTIHIGGDOOVBX 130.20013740968182 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0424997 0.0014522323270996142
0.8069172947557267 InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3 1672.0;1768.0;1144.0;1044.0;1156.0;1932.0;2120.0;796.0;1768.0 2 87.0437:[C]([C])C([C])([O])[O];91.0543:[c]1[c][c][c][c]c1[C];96.995:[C]1=[C]C(=O)O[C]1[O];107.0014:C1([C])=C([C])[C]OC1=O;109.0642:[c]([c])c([C])[c][C][C][O];109.1001:[c]([C])c([C])c([C])[c][C];125.0116:C1([C])=C([C])[C]([O])OC1=O;165.0879:c([C])([c])[c]c([C][C]([O])[O])c([C])[c];175.0287:C1([C])=C2[C]c([c])[c][C]C2([O])OC1=O 244.109944372 CNP0236321 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA DVZUGUCJUJYKHS 129.43449149821134 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0236321 0.0013855377769710331
0.8041118984295867 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 1784.0;1324.0;348.0;1784.0;708.0;2548.0;708.0;2548.0 2 87.0437:c([c])([c]O[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];96.995:c([c])(c([c][O])[O])[O];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[C]([C][c][c])[c][c][c][O];125.0116:[c]1[c]c(c(c([c]1)[O])[O])[O];165.0879:[c]([c])[c][C][C][c][c]c([c]O[C])[O];175.0287:[C]([C][c][c])c1[c]c(c(c([c]1)[O])[O])[O] 244.109944372 CNP0144976 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H7]+;96.995:[C4H3O3-2H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;125.0116:[C6H4O3]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA UXZPELIPQAUZMK 128.98448869211856 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0144976 0.0014085338181728205
0.8034489940823483 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3 1144.0;2384.0;2032.0;1672.0;1224.0;2020.0;2020.0;1932.0;2032.0 2 87.0437:[C]([C][c])O[C]=O;91.0543:[C][C]c([c][C])[c][c];107.0014:[C]1[C]c([c])[c]C(=O)O1;109.0642:[c]1[C]C([C])([C])C([c]1)=O;109.1001:c([C])([c])[c][C][C]([C])[C];125.0116:[c]([c][c]C(=O)O[C])[C]=O;135.1172:[C][C][c]c([C])[c][C][C]([C])[C];153.1276:[C]([C][c]c([C])[c][C][C]([C])[C])[O];175.0287:[C]1[C]c2[c][c]c([c]c2C(=O)O1)[C]=O 244.109944372 CNP0331261 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H15]+;153.1276:[C10H15O+H]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA VUAIYBIBQXIJKV 128.8781547621676 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;175.0287_142.7 9 26 1063 1063_CNP0331261 0.0015182143312147272
0.8005409475111128 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3 348.0;1172.0;796.0;1672.0;1091.0;1672.0;2067.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C](=[C]C([C]=O)=O)[O];107.0014:[c]([c])[c]C(=[C][C]=O)[O];109.0642:[C](=[C])C([C])([C])C([C])=O;125.0116:[c]([c])C(=[C]C([C]=O)=O)[O];165.0879:[C](=[C])C([C])([C])C([C][C]=C([c])[O])=O;175.0287:[c]1[c][c][c]c([c]1)C(=[C]C([C]=O)=O)[O] 244.109944372 CNP0262868 C15H16O3 91.0543:[C7H4+2H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA PJGXSGJFZMMTHH 128.41168622611409 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0262868 0.0013677252313632634
0.7998260109052661 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3 348.0;1191.0;796.0;1672.0;1091.0;1672.0;2067.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C]([C]C([C]=O)=O)=O;107.0014:[c]([c])[c]C([C][C]=O)=O;109.0642:[C](=[C])C([C])([C])C([C])=O;125.0116:[c]([c])C([C]C([C]=O)=O)=O;165.0879:[C](=[C])C([C])([C])C(C([C][C][c])=O)=O;175.0287:[c]1[c][c][c]c([c]1)C([C]C([C]=O)=O)=O 244.109944372 CNP0329262 C15H16O3 91.0543:[C7H5+H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA RRZLVXQLSXTWPM 128.29700600221426 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0329262 0.0013914669429747838
0.7993062445103423 InChI=1S/C15H16O3/c1-10(2)8-9-12-14(17-3)11-6-4-5-7-13(11)18-15(12)16/h4-8H,9H2,1-3H3 348.0;1156.0;1256.0;1672.0;972.0;1420.0;1932.0 2 91.0543:[C]([C]=C([C])[C])[c][c];96.995:[c]([c]c(=O)o)O[C];107.0014:[c]([c][c])[c][c]oc=O;109.0642:[C]([C]=C([C])[C])[c]c=O;125.0116:[C]([C])c([c]O[C])c(=O)o;165.0879:[C]([C]=C([C])[C])[c]c([c][c]o)O[C];175.0287:[c]1[c][c]c2c([c]1)oc([c]c2O[C])=O 244.109944372 CNP0315904 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H3O3-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA OZPSELDHIUVUJA 128.2136322792044 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0315904 0.0013825232035638655
0.798833165514893 InChI=1S/C15H16O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h4,6-7,9,17H,5H2,1-3H3 696.0;1920.0;2284.0;2184.0;2120.0;2184.0;2284.0;2284.0 2 107.0014:c1([c]o[c][c]1)C([C])=O;109.0642:[C]([C])([C])[C]([C][C]=O)[c];109.1001:[C]([C])([C])[C][c][c][c][C];125.0116:c1([c]oc([c]1)[c][O])[C]=O;135.1172:[C]([C])([C])[C]([C])c([c][c][C])[c];153.1276:[C]([C])([C])[C]([C])[c][c]c([C])[c][O];165.0879:[C]([C])([C])[C][C]C([c][c][c]o[c])=O;175.0287:c1([C])[c][c]c2c([c]oc2c1[O])[C]=O 244.109944372 CNP0170056 C15H16O3 107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;109.1001:[C8H12]+H+;125.0116:[C6H2O3+2H]+H+;135.1172:[C10H14]+H+;153.1276:[C10H15O+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA YZLPKNSDAQJRQW 128.13774750190143 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0170056 0.001397624939145797
0.7901412922751703 InChI=1S/C15H16O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3 1784.0;348.0;612.0;908.0;696.0;808.0;2067.0 2 87.0437:[C]([C])C(=O)O[C];91.0543:[c]1[c][c][c]c([c]1)[C];107.0014:[C](=[C])C([C][C][C]=O)=O;109.0642:[C]([C]=[C])=[C]C([C][C])=O;125.0116:[C](=[C])C([C][C]C(=O)[O])=O;165.0879:[C]([C]=[C][c])=[C][C][C][C]C(=O)O[C];175.0287:[C]([C]=[C][c][c])=[C]C([C][C]C(=O)[O])=O 244.109944372 CNP0264795 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H6]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA RHJDGWCFESNSMW 126.7435176344018 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0264795 0.0013845196476226394
0.7883053473067576 InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3 708.0;1639.0;1504.0;1920.0;1920.0;1492.0;2384.0;1920.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];96.995:C([C][C][O])([C]=O)=O;107.0014:[c]([c])[c][c]C([C]=O)=O;109.0642:[c]([c])[c][c][C]O[C][C];125.0116:[C]([C])O[C][C]C([C]=O)=O;153.1276:[c]([c])[c][C]1[C]C([C])([C])[C]([C])O1;165.0879:[C]1([C])C([C])([C])[C]([C]=O)[C]([c][c])O1;175.0287:[c]1[c][c]c2c([c]1)[C]([C]C(C2=O)=O)[O] 244.109944372 CNP0330810 C15H16O3 91.0543:[C7H4+2H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;125.0116:[C6H6O3-H]+;153.1276:[C10H14O+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA VICDYVFJMQPAHD 126.44902078206069 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0330810 0.001395934042098728
0.7870323473424712 InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3 708.0;1920.0;1932.0;1324.0;1324.0;2032.0;2196.0;1604.0 2 91.0543:c([C])([c])[c][c][c][C];96.995:[c]([c][c]oc=O)[O];107.0014:c1([C])[c]c(=O)o[c][c]1;109.0642:[C]1[C][c][c]OC1([C])[C];109.1001:[C]([C][c][c][c])[C]([C])[C];135.1172:[C]([C][c][c][c][c][C])[C]([C])[C];165.0879:[c]1[c][c]c([c]c1OC([C])([C])[C])o;175.0287:c1([C])[c]c(=O)oc2[c]c([c][c]c12)[O] 244.109944372 CNP0385409 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H11+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA UYWBIHHNIMDFDF 126.24482376691982 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0385409 0.0013830293225486955
0.7853386261885057 InChI=1S/C15H16O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3 1772.0;1320.0;612.0;1256.0;908.0;1420.0;796.0;1932.0 2 87.0437:[C]([C][C]O[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C](=[C]C(=O)[O])O[C];107.0014:C1([C])=[C][C][C]OC1=O;109.0642:[C]([C])=C([C][C][C])O[C];125.0116:[C]1[C]C(=[C]C(=O)O1)O[C];165.0879:[C](=[C][c][c])[C]([C]C(=[C][C])O[C])[O];175.0287:[C](=[C][c][c])[C]1[C]C(=[C]C(=O)O1)O[C] 244.109944372 CNP0338903 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H6]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C